#------------------------------------------------------------------------------
#$Date: 2016-03-25 16:53:23 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179994 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/88/7028882.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_7028882
loop_
_publ_author_name
'Misra, Rajneesh'
'Jadhav, Thaksen'
'Mobin, Shaikh M.'
_publ_section_title
;
 Ferrocenyl pyrazaboles: design, synthesis, structure, and properties.
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2013
_journal_page_last               2022
_journal_paper_doi               10.1039/c3dt52315b
_journal_volume                  43
_journal_year                    2014
_chemical_formula_sum            'C42 H58 B2 Fe2 N4'
_chemical_formula_weight         752.24
_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                103.893(2)
_cell_angle_beta                 109.461(3)
_cell_angle_gamma                97.674(3)
_cell_formula_units_Z            2
_cell_length_a                   11.2575(5)
_cell_length_b                   12.7550(3)
_cell_length_c                   15.5389(5)
_cell_measurement_reflns_used    10532
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.7895
_cell_measurement_theta_min      2.8883
_cell_volume                     1985.85(13)
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd.,'
_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd.,'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd.,'
_computing_molecular_graphics    Ortep3
_computing_publication_material  Shelx97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 15.9948
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'OXFORD DIFFRACTION SUPER NOVA'
_diffrn_measurement_method       ω/q-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Micro-Focus (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0211
_diffrn_reflns_av_sigmaI/netI    0.0261
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            16417
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.89
_exptl_absorpt_coefficient_mu    0.764
_exptl_absorpt_correction_T_max  0.9005
_exptl_absorpt_correction_T_min  0.8559
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET)
(compiled Oct 18 2006,16:28:17)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            YELLOW
_exptl_crystal_density_diffrn    1.258
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             800
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.347
_refine_diff_density_min         -0.272
_refine_diff_density_rms         0.042
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    RIDING
_refine_ls_matrix_type           full
_refine_ls_number_parameters     455
_refine_ls_number_reflns         6985
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0375
_refine_ls_R_factor_gt           0.0325
_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)+(0.0285P)²+1.2843P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0808
_refine_ls_wR_factor_ref         0.0838
_reflns_number_gt                6213
_reflns_number_total             6985
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt52315b.txt
_cod_data_source_block           rm019
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/current/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        1985.85(12)
_cod_database_code               7028882
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
Fe1 Fe 0.90837(3) 0.36289(2) 0.80976(2) 0.03170(9) Uani 1 1 d .
Fe2 Fe 0.72608(3) 0.90337(2) 0.38387(2) 0.03093(9) Uani 1 1 d .
B1 B 0.4787(2) 0.59054(19) 0.58337(16) 0.0317(5) Uani 1 1 d .
B2 B 0.6391(2) 1.0844(2) 0.02824(17) 0.0352(5) Uani 1 1 d .
N1 N 0.55187(17) 0.40944(13) 0.52392(11) 0.0304(4) Uani 1 1 d .
N2 N 0.55973(17) 0.49859(14) 0.59583(11) 0.0310(4) Uani 1 1 d .
N3 N 0.58529(16) 1.03963(14) 0.09774(12) 0.0333(4) Uani 1 1 d .
N4 N 0.47342(16) 0.96670(15) 0.07454(12) 0.0329(4) Uani 1 1 d .
C1 C 0.6165(2) 0.47837(18) 0.67913(14) 0.0340(5) Uani 1 1 d .
H1 H 0.6329 0.5273 0.7407 0.041 Uiso 1 1 calc R
C2 C 0.64780(19) 0.37581(17) 0.66235(14) 0.0306(4) Uani 1 1 d .
C3 C 0.6049(2) 0.33566(17) 0.56341(14) 0.0323(5) Uani 1 1 d .
H3 H 0.6121 0.2661 0.5286 0.039 Uiso 1 1 calc R
C4 C 0.5641(2) 0.71054(17) 0.65533(14) 0.0336(5) Uani 1 1 d .
H4A H 0.5123 0.7660 0.6427 0.040 Uiso 1 1 calc R
H4B H 0.5790 0.7095 0.7216 0.040 Uiso 1 1 calc R
C5 C 0.6948(2) 0.75033(19) 0.65091(16) 0.0400(5) Uani 1 1 d .
H5A H 0.6822 0.7435 0.5835 0.048 Uiso 1 1 calc R
H5B H 0.7516 0.7009 0.6720 0.048 Uiso 1 1 calc R
C6 C 0.7636(2) 0.87021(19) 0.71230(17) 0.0448(6) Uani 1 1 d .
H6A H 0.7089 0.9203 0.6895 0.054 Uiso 1 1 calc R
H6B H 0.7736 0.8782 0.7795 0.054 Uiso 1 1 calc R
C7 C 0.8957(3) 0.9057(2) 0.7094(2) 0.0608(7) Uani 1 1 d .
H7A H 0.9510 0.8576 0.7333 0.091 Uiso 1 1 calc R
H7B H 0.9352 0.9829 0.7498 0.091 Uiso 1 1 calc R
H7C H 0.8863 0.8998 0.6433 0.091 Uiso 1 1 calc R
C8 C 0.3448(2) 0.54873(17) 0.59661(15) 0.0347(5) Uani 1 1 d .
H8A H 0.2974 0.4771 0.5463 0.042 Uiso 1 1 calc R
H8B H 0.3676 0.5341 0.6592 0.042 Uiso 1 1 calc R
C9 C 0.2528(2) 0.62640(19) 0.59245(17) 0.0396(5) Uani 1 1 d .
H9A H 0.3020 0.7010 0.6371 0.048 Uiso 1 1 calc R
H9B H 0.2196 0.6332 0.5270 0.048 Uiso 1 1 calc R
C10 C 0.1384(2) 0.5887(2) 0.61783(18) 0.0452(6) Uani 1 1 d .
H10A H 0.0904 0.5133 0.5743 0.054 Uiso 1 1 calc R
H10B H 0.1715 0.5838 0.6839 0.054 Uiso 1 1 calc R
C11 C 0.0452(2) 0.6648(2) 0.6113(2) 0.0543(7) Uani 1 1 d .
H11A H 0.0891 0.7373 0.6596 0.081 Uiso 1 1 calc R
H11B H -0.0299 0.6320 0.6226 0.081 Uiso 1 1 calc R
H11C H 0.0163 0.6743 0.5473 0.081 Uiso 1 1 calc R
C12 C 0.7135(2) 0.32373(17) 0.73322(14) 0.0323(5) Uani 1 1 d .
C13 C 0.7663(2) 0.22914(18) 0.71564(16) 0.0418(5) Uani 1 1 d .
H13 H 0.7628 0.1871 0.6550 0.050 Uiso 1 1 calc R
C14 C 0.8253(2) 0.20826(19) 0.80426(18) 0.0457(6) Uani 1 1 d .
H14 H 0.8679 0.1500 0.8132 0.055 Uiso 1 1 calc R
C15 C 0.8093(2) 0.2893(2) 0.87656(16) 0.0411(5) Uani 1 1 d .
H15 H 0.8396 0.2953 0.9428 0.049 Uiso 1 1 calc R
C16 C 0.7404(2) 0.36026(19) 0.83358(15) 0.0344(5) Uani 1 1 d .
H16 H 0.7161 0.4218 0.8660 0.041 Uiso 1 1 calc R
C17 C 0.9868(3) 0.4780(2) 0.7615(2) 0.0561(7) Uani 1 1 d .
H17 H 0.9404 0.5046 0.7111 0.067 Uiso 1 1 calc R
C18 C 1.0445(2) 0.3864(2) 0.75160(19) 0.0520(6) Uani 1 1 d .
H18 H 1.0442 0.3407 0.6934 0.062 Uiso 1 1 calc R
C19 C 1.1027(2) 0.3748(2) 0.84341(18) 0.0494(6) Uani 1 1 d .
H19 H 1.1483 0.3197 0.8578 0.059 Uiso 1 1 calc R
C20 C 1.0815(2) 0.4595(2) 0.91011(19) 0.0506(6) Uani 1 1 d .
H20 H 1.1103 0.4714 0.9773 0.061 Uiso 1 1 calc R
C21 C 1.0104(3) 0.5232(2) 0.8598(2) 0.0549(7) Uani 1 1 d .
H21 H 0.9829 0.5857 0.8870 0.066 Uiso 1 1 calc R
C22 C 0.6501(2) 1.0653(2) 0.19247(15) 0.0419(5) Uani 1 1 d .
H22 H 0.7324 1.1155 0.2272 0.050 Uiso 1 1 calc R
C23 C 0.5812(2) 1.00919(17) 0.23257(14) 0.0329(5) Uani 1 1 d .
C24 C 0.4697(2) 0.9478(2) 0.15515(15) 0.0400(5) Uani 1 1 d .
H24 H 0.4006 0.8994 0.1585 0.048 Uiso 1 1 calc R
C25 C 0.7655(2) 1.0392(2) 0.02577(16) 0.0423(5) Uani 1 1 d .
H25A H 0.7985 1.0717 -0.0160 0.051 Uiso 1 1 calc R
H25B H 0.8331 1.0682 0.0913 0.051 Uiso 1 1 calc R
C26 C 0.7497(2) 0.9145(2) -0.00827(18) 0.0513(6) Uani 1 1 d .
H26A H 0.6829 0.8847 -0.0741 0.062 Uiso 1 1 calc R
H26B H 0.7173 0.8812 0.0334 0.062 Uiso 1 1 calc R
C27 C 0.8723(3) 0.8778(3) -0.0086(2) 0.0850(12) Uani 1 1 d .
H27A H 0.9089 0.9159 -0.0459 0.102 Uiso 1 1 calc R
H27B H 0.9367 0.9016 0.0580 0.102 Uiso 1 1 calc R
C28 C 0.8515(5) 0.7543(4) -0.0505(3) 0.128(2) Uani 1 1 d .
H28A H 0.8149 0.7158 -0.0143 0.192 Uiso 1 1 calc R
H28B H 0.9345 0.7360 -0.0469 0.192 Uiso 1 1 calc R
H28C H 0.7914 0.7305 -0.1177 0.192 Uiso 1 1 calc R
C29 C 0.6708(2) 1.21789(19) 0.06108(16) 0.0411(5) Uani 1 1 d .
H29A H 0.7434 1.2451 0.1243 0.049 Uiso 1 1 calc R
H29B H 0.7025 1.2426 0.0153 0.049 Uiso 1 1 calc R
C30 C 0.5643(2) 1.2755(2) 0.06914(18) 0.0496(6) Uani 1 1 d .
H30A H 0.5351 1.2554 0.1177 0.059 Uiso 1 1 calc R
H30B H 0.4898 1.2478 0.0069 0.059 Uiso 1 1 calc R
C31 C 0.6045(3) 1.4020(2) 0.0967(2) 0.0591(7) Uani 1 1 d .
H31A H 0.6768 1.4304 0.1601 0.071 Uiso 1 1 calc R
H31B H 0.6362 1.4226 0.0494 0.071 Uiso 1 1 calc R
C32 C 0.4945(4) 1.4566(3) 0.1009(2) 0.0844(11) Uani 1 1 d .
H32A H 0.4224 1.4286 0.0384 0.127 Uiso 1 1 calc R
H32B H 0.5244 1.5372 0.1173 0.127 Uiso 1 1 calc R
H32C H 0.4653 1.4393 0.1498 0.127 Uiso 1 1 calc R
C33 C 0.6209(2) 1.00863(18) 0.33242(14) 0.0349(5) Uani 1 1 d .
C34 C 0.5525(2) 0.9424(2) 0.37013(16) 0.0463(6) Uani 1 1 d .
H34 H 0.4695 0.8933 0.3356 0.056 Uiso 1 1 calc R
C35 C 0.6298(3) 0.9620(2) 0.46861(17) 0.0521(7) Uani 1 1 d .
H35 H 0.6072 0.9285 0.5111 0.063 Uiso 1 1 calc R
C36 C 0.7455(3) 1.0397(2) 0.49188(16) 0.0488(6) Uani 1 1 d .
H36 H 0.8148 1.0673 0.5528 0.059 Uiso 1 1 calc R
C37 C 0.7410(2) 1.06971(19) 0.40857(15) 0.0410(5) Uani 1 1 d .
H37 H 0.8063 1.1213 0.4043 0.049 Uiso 1 1 calc R
C38 C 0.7446(3) 0.8022(2) 0.26926(18) 0.0549(7) Uani 1 1 d .
H38 H 0.7050 0.8019 0.2048 0.066 Uiso 1 1 calc R
C39 C 0.6918(3) 0.7384(2) 0.3162(2) 0.0642(8) Uani 1 1 d .
H39 H 0.6099 0.6871 0.2892 0.077 Uiso 1 1 calc R
C40 C 0.7831(3) 0.7649(2) 0.4105(2) 0.0589(7) Uani 1 1 d .
H40 H 0.7735 0.7337 0.4582 0.071 Uiso 1 1 calc R
C41 C 0.8888(3) 0.8436(2) 0.42217(19) 0.0539(7) Uani 1 1 d .
H41 H 0.9636 0.8765 0.4793 0.065 Uiso 1 1 calc R
C42 C 0.8664(3) 0.8663(2) 0.3356(2) 0.0530(7) Uani 1 1 d .
H42 H 0.9242 0.9169 0.3235 0.064 Uiso 1 1 calc R
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'
B B 0.0013 0.0007 '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
C21 Fe1 C13 155.64(11) . .
C21 Fe1 C17 40.79(11) . .
C13 Fe1 C17 120.08(11) . .
C21 Fe1 C14 162.03(11) . .
C13 Fe1 C14 40.94(9) . .
C17 Fe1 C14 155.98(11) . .
C21 Fe1 C20 40.39(11) . .
C13 Fe1 C20 162.13(10) . .
C17 Fe1 C20 68.26(12) . .
C14 Fe1 C20 125.56(10) . .
C21 Fe1 C12 120.31(10) . .
C13 Fe1 C12 40.94(8) . .
C17 Fe1 C12 106.24(10) . .
C14 Fe1 C12 68.94(9) . .
C20 Fe1 C12 156.12(9) . .
C21 Fe1 C15 125.20(11) . .
C13 Fe1 C15 68.52(10) . .
C17 Fe1 C15 161.63(11) . .
C14 Fe1 C15 40.50(10) . .
C20 Fe1 C15 108.70(10) . .
C12 Fe1 C15 68.80(8) . .
C21 Fe1 C16 107.68(10) . .
C13 Fe1 C16 68.53(9) . .
C17 Fe1 C16 124.36(10) . .
C14 Fe1 C16 68.30(10) . .
C20 Fe1 C16 121.64(9) . .
C12 Fe1 C16 40.96(8) . .
C15 Fe1 C16 40.53(9) . .
C21 Fe1 C18 68.17(11) . .
C13 Fe1 C18 107.19(11) . .
C17 Fe1 C18 40.52(11) . .
C14 Fe1 C18 121.36(11) . .
C20 Fe1 C18 68.00(11) . .
C12 Fe1 C18 123.83(10) . .
C15 Fe1 C18 156.82(10) . .
C16 Fe1 C18 161.09(10) . .
C21 Fe1 C19 67.99(11) . .
C13 Fe1 C19 124.92(10) . .
C17 Fe1 C19 68.09(11) . .
C14 Fe1 C19 108.46(10) . .
C20 Fe1 C19 40.43(10) . .
C12 Fe1 C19 161.10(9) . .
C15 Fe1 C19 122.20(10) . .
C16 Fe1 C19 157.04(9) . .
C18 Fe1 C19 40.32(10) . .
C38 Fe2 C42 40.51(11) . .
C38 Fe2 C39 40.74(12) . .
C42 Fe2 C39 67.85(11) . .
C38 Fe2 C36 162.19(12) . .
C42 Fe2 C36 125.85(12) . .
C39 Fe2 C36 155.95(12) . .
C38 Fe2 C34 119.32(10) . .
C42 Fe2 C34 153.86(10) . .
C39 Fe2 C34 108.10(12) . .
C36 Fe2 C34 68.55(10) . .
C38 Fe2 C37 124.19(11) . .
C42 Fe2 C37 106.87(11) . .
C39 Fe2 C37 162.04(11) . .
C36 Fe2 C37 40.92(10) . .
C34 Fe2 C37 68.59(11) . .
C38 Fe2 C33 105.71(9) . .
C42 Fe2 C33 118.78(10) . .
C39 Fe2 C33 124.95(11) . .
C36 Fe2 C33 69.06(9) . .
C34 Fe2 C33 40.79(9) . .
C37 Fe2 C33 41.09(9) . .
C38 Fe2 C41 67.99(11) . .
C42 Fe2 C41 40.08(11) . .
C39 Fe2 C41 67.68(12) . .
C36 Fe2 C41 108.82(10) . .
C34 Fe2 C41 164.50(11) . .
C37 Fe2 C41 120.14(11) . .
C33 Fe2 C41 153.98(11) . .
C38 Fe2 C35 155.29(12) . .
C42 Fe2 C35 163.41(11) . .
C39 Fe2 C35 121.43(12) . .
C36 Fe2 C35 40.38(11) . .
C34 Fe2 C35 40.95(9) . .
C37 Fe2 C35 68.46(11) . .
C33 Fe2 C35 68.90(9) . .
C41 Fe2 C35 127.28(10) . .
C38 Fe2 C40 67.85(11) . .
C42 Fe2 C40 66.93(11) . .
C39 Fe2 C40 40.42(12) . .
C36 Fe2 C40 121.65(10) . .
C34 Fe2 C40 127.78(12) . .
C37 Fe2 C40 155.09(11) . .
C33 Fe2 C40 163.50(11) . .
C41 Fe2 C40 39.52(11) . .
C35 Fe2 C40 110.18(11) . .
N1 B1 N2 104.51(15) 2_666 .
N1 B1 C4 109.45(17) 2_666 .
N2 B1 C4 110.51(17) . .
N1 B1 C8 109.87(17) 2_666 .
N2 B1 C8 107.20(17) . .
C4 B1 C8 114.79(17) . .
N3 B2 N4 105.05(17) . 2_675
N3 B2 C29 110.01(18) . .
N4 B2 C29 111.18(18) 2_675 .
N3 B2 C25 110.34(18) . .
N4 B2 C25 108.81(18) 2_675 .
C29 B2 C25 111.27(19) . .
C3 N1 N2 108.09(15) . .
C3 N1 B1 125.84(16) . 2_666
N2 N1 B1 124.11(16) . 2_666
C1 N2 N1 107.71(16) . .
C1 N2 B1 124.55(16) . .
N1 N2 B1 125.22(15) . .
C22 N3 N4 107.63(18) . .
C22 N3 B2 124.34(18) . .
N4 N3 B2 127.94(16) . .
N3 N4 C24 108.06(16) . .
N3 N4 B2 126.79(17) . 2_675
C24 N4 B2 125.08(18) . 2_675
N2 C1 C2 110.19(18) . .
N2 C1 H1 124.9 . .
C2 C1 H1 124.9 . .
C3 C2 C1 103.97(17) . .
C3 C2 C12 128.28(19) . .
C1 C2 C12 127.74(18) . .
N1 C3 C2 110.02(18) . .
N1 C3 H3 125.0 . .
C2 C3 H3 125.0 . .
C5 C4 B1 117.04(18) . .
C5 C4 H4A 108.0 . .
B1 C4 H4A 108.0 . .
C5 C4 H4B 108.0 . .
B1 C4 H4B 108.0 . .
H4A C4 H4B 107.3 . .
C4 C5 C6 114.27(18) . .
C4 C5 H5A 108.7 . .
C6 C5 H5A 108.7 . .
C4 C5 H5B 108.7 . .
C6 C5 H5B 108.7 . .
H5A C5 H5B 107.6 . .
C7 C6 C5 112.9(2) . .
C7 C6 H6A 109.0 . .
C5 C6 H6A 109.0 . .
C7 C6 H6B 109.0 . .
C5 C6 H6B 109.0 . .
H6A C6 H6B 107.8 . .
C6 C7 H7A 109.5 . .
C6 C7 H7B 109.5 . .
H7A C7 H7B 109.5 . .
C6 C7 H7C 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
C9 C8 B1 117.06(18) . .
C9 C8 H8A 108.0 . .
B1 C8 H8A 108.0 . .
C9 C8 H8B 108.0 . .
B1 C8 H8B 108.0 . .
H8A C8 H8B 107.3 . .
C10 C9 C8 114.06(19) . .
C10 C9 H9A 108.7 . .
C8 C9 H9A 108.7 . .
C10 C9 H9B 108.7 . .
C8 C9 H9B 108.7 . .
H9A C9 H9B 107.6 . .
C11 C10 C9 113.9(2) . .
C11 C10 H10A 108.8 . .
C9 C10 H10A 108.8 . .
C11 C10 H10B 108.8 . .
C9 C10 H10B 108.8 . .
H10A C10 H10B 107.7 . .
C10 C11 H11A 109.5 . .
C10 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
C10 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
C13 C12 C16 107.02(18) . .
C13 C12 C2 126.44(19) . .
C16 C12 C2 126.51(19) . .
C13 C12 Fe1 69.17(13) . .
C16 C12 Fe1 69.59(12) . .
C2 C12 Fe1 124.85(15) . .
C14 C13 C12 108.3(2) . .
C14 C13 Fe1 69.75(13) . .
C12 C13 Fe1 69.90(12) . .
C14 C13 H13 125.8 . .
C12 C13 H13 125.8 . .
Fe1 C13 H13 126.1 . .
C15 C14 C13 108.0(2) . .
C15 C14 Fe1 69.89(13) . .
C13 C14 Fe1 69.31(13) . .
C15 C14 H14 126.0 . .
C13 C14 H14 126.0 . .
Fe1 C14 H14 126.3 . .
C14 C15 C16 108.28(19) . .
C14 C15 Fe1 69.60(13) . .
C16 C15 Fe1 69.81(12) . .
C14 C15 H15 125.9 . .
C16 C15 H15 125.9 . .
Fe1 C15 H15 126.3 . .
C15 C16 C12 108.40(19) . .
C15 C16 Fe1 69.66(12) . .
C12 C16 Fe1 69.45(12) . .
C15 C16 H16 125.8 . .
C12 C16 H16 125.8 . .
Fe1 C16 H16 126.7 . .
C18 C17 C21 107.8(2) . .
C18 C17 Fe1 70.32(15) . .
C21 C17 Fe1 69.55(14) . .
C18 C17 H17 126.1 . .
C21 C17 H17 126.1 . .
Fe1 C17 H17 125.6 . .
C19 C18 C17 108.0(2) . .
C19 C18 Fe1 69.92(14) . .
C17 C18 Fe1 69.16(14) . .
C19 C18 H18 126.0 . .
C17 C18 H18 126.0 . .
Fe1 C18 H18 126.5 . .
C18 C19 C20 108.0(2) . .
C18 C19 Fe1 69.75(14) . .
C20 C19 Fe1 69.45(14) . .
C18 C19 H19 126.0 . .
C20 C19 H19 126.0 . .
Fe1 C19 H19 126.4 . .
C21 C20 C19 108.1(2) . .
C21 C20 Fe1 69.43(15) . .
C19 C20 Fe1 70.12(14) . .
C21 C20 H20 126.0 . .
C19 C20 H20 126.0 . .
Fe1 C20 H20 126.1 . .
C20 C21 C17 108.2(2) . .
C20 C21 Fe1 70.18(15) . .
C17 C21 Fe1 69.65(15) . .
C20 C21 H21 125.9 . .
C17 C21 H21 125.9 . .
Fe1 C21 H21 125.8 . .
N3 C22 C23 110.8(2) . .
N3 C22 H22 124.6 . .
C23 C22 H22 124.6 . .
C22 C23 C24 103.48(18) . .
C22 C23 C33 128.1(2) . .
C24 C23 C33 128.3(2) . .
N4 C24 C23 110.0(2) . .
N4 C24 H24 125.0 . .
C23 C24 H24 125.0 . .
C26 C25 B2 117.6(2) . .
C26 C25 H25A 107.9 . .
B2 C25 H25A 107.9 . .
C26 C25 H25B 107.9 . .
B2 C25 H25B 107.9 . .
H25A C25 H25B 107.2 . .
C25 C26 C27 114.8(2) . .
C25 C26 H26A 108.6 . .
C27 C26 H26A 108.6 . .
C25 C26 H26B 108.6 . .
C27 C26 H26B 108.6 . .
H26A C26 H26B 107.5 . .
C28 C27 C26 113.7(3) . .
C28 C27 H27A 108.8 . .
C26 C27 H27A 108.8 . .
C28 C27 H27B 108.8 . .
C26 C27 H27B 108.8 . .
H27A C27 H27B 107.7 . .
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 . .
C30 C29 B2 118.9(2) . .
C30 C29 H29A 107.6 . .
B2 C29 H29A 107.6 . .
C30 C29 H29B 107.6 . .
B2 C29 H29B 107.6 . .
H29A C29 H29B 107.0 . .
C29 C30 C31 114.0(2) . .
C29 C30 H30A 108.7 . .
C31 C30 H30A 108.7 . .
C29 C30 H30B 108.7 . .
C31 C30 H30B 108.7 . .
H30A C30 H30B 107.6 . .
C32 C31 C30 112.6(3) . .
C32 C31 H31A 109.1 . .
C30 C31 H31A 109.1 . .
C32 C31 H31B 109.1 . .
C30 C31 H31B 109.1 . .
H31A C31 H31B 107.8 . .
C31 C32 H32A 109.5 . .
C31 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
C31 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
C34 C33 C37 107.28(19) . .
C34 C33 C23 126.8(2) . .
C37 C33 C23 125.8(2) . .
C34 C33 Fe2 69.51(12) . .
C37 C33 Fe2 69.41(12) . .
C23 C33 Fe2 123.06(14) . .
C33 C34 C35 108.4(2) . .
C33 C34 Fe2 69.71(12) . .
C35 C34 Fe2 69.70(13) . .
C33 C34 H34 125.8 . .
C35 C34 H34 125.8 . .
Fe2 C34 H34 126.4 . .
C36 C35 C34 108.1(2) . .
C36 C35 Fe2 69.61(13) . .
C34 C35 Fe2 69.35(13) . .
C36 C35 H35 126.0 . .
C34 C35 H35 126.0 . .
Fe2 C35 H35 126.6 . .
C35 C36 C37 108.3(2) . .
C35 C36 Fe2 70.01(14) . .
C37 C36 Fe2 69.62(12) . .
C35 C36 H36 125.9 . .
C37 C36 H36 125.9 . .
Fe2 C36 H36 126.1 . .
C36 C37 C33 108.0(2) . .
C36 C37 Fe2 69.46(13) . .
C33 C37 Fe2 69.50(12) . .
C36 C37 H37 126.0 . .
C33 C37 H37 126.0 . .
Fe2 C37 H37 126.6 . .
C42 C38 C39 107.2(2) . .
C42 C38 Fe2 69.81(14) . .
C39 C38 Fe2 69.99(14) . .
C42 C38 H38 126.4 . .
C39 C38 H38 126.4 . .
Fe2 C38 H38 125.4 . .
C40 C39 C38 107.2(3) . .
C40 C39 Fe2 70.23(15) . .
C38 C39 Fe2 69.28(15) . .
C40 C39 H39 126.4 . .
C38 C39 H39 126.4 . .
Fe2 C39 H39 125.7 . .
C41 C40 C39 108.8(2) . .
C41 C40 Fe2 70.00(14) . .
C39 C40 Fe2 69.35(15) . .
C41 C40 H40 125.6 . .
C39 C40 H40 125.6 . .
Fe2 C40 H40 126.6 . .
C40 C41 C42 108.1(2) . .
C40 C41 Fe2 70.48(15) . .
C42 C41 Fe2 69.46(14) . .
C40 C41 H41 126.0 . .
C42 C41 H41 126.0 . .
Fe2 C41 H41 125.7 . .
C41 C42 C38 108.7(2) . .
C41 C42 Fe2 70.46(14) . .
C38 C42 Fe2 69.68(14) . .
C41 C42 H42 125.6 . .
C38 C42 H42 125.6 . .
Fe2 C42 H42 125.8 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 C21 2.030(3) .
Fe1 C13 2.030(2) .
Fe1 C17 2.031(2) .
Fe1 C14 2.036(2) .
Fe1 C20 2.040(2) .
Fe1 C12 2.040(2) .
Fe1 C15 2.040(2) .
Fe1 C16 2.042(2) .
Fe1 C18 2.046(2) .
Fe1 C19 2.048(2) .
Fe2 C38 2.024(2) .
Fe2 C42 2.025(2) .
Fe2 C39 2.033(3) .
Fe2 C36 2.035(2) .
Fe2 C34 2.035(2) .
Fe2 C37 2.037(2) .
Fe2 C33 2.038(2) .
Fe2 C41 2.038(2) .
Fe2 C35 2.040(2) .
Fe2 C40 2.045(2) .
B1 N1 1.586(3) 2_666
B1 N2 1.588(3) .
B1 C4 1.608(3) .
B1 C8 1.625(3) .
B2 N3 1.581(3) .
B2 N4 1.585(3) 2_675
B2 C29 1.608(3) .
B2 C25 1.614(3) .
N1 C3 1.342(3) .
N1 N2 1.359(2) .
N1 B1 1.586(3) 2_666
N2 C1 1.343(3) .
N3 C22 1.340(3) .
N3 N4 1.343(2) .
N4 C24 1.344(3) .
N4 B2 1.585(3) 2_675
C1 C2 1.387(3) .
C1 H1 0.9500 .
C2 C3 1.386(3) .
C2 C12 1.463(3) .
C3 H3 0.9500 .
C4 C5 1.521(3) .
C4 H4A 0.9900 .
C4 H4B 0.9900 .
C5 C6 1.529(3) .
C5 H5A 0.9900 .
C5 H5B 0.9900 .
C6 C7 1.514(3) .
C6 H6A 0.9900 .
C6 H6B 0.9900 .
C7 H7A 0.9800 .
C7 H7B 0.9800 .
C7 H7C 0.9800 .
C8 C9 1.523(3) .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C9 C10 1.520(3) .
C9 H9A 0.9900 .
C9 H9B 0.9900 .
C10 C11 1.517(3) .
C10 H10A 0.9900 .
C10 H10B 0.9900 .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C11 H11C 0.9800 .
C12 C13 1.423(3) .
C12 C16 1.428(3) .
C13 C14 1.422(3) .
C13 H13 0.9500 .
C14 C15 1.411(3) .
C14 H14 0.9500 .
C15 C16 1.414(3) .
C15 H15 0.9500 .
C16 H16 0.9500 .
C17 C18 1.412(4) .
C17 C21 1.415(4) .
C17 H17 0.9500 .
C18 C19 1.411(4) .
C18 H18 0.9500 .
C19 C20 1.413(3) .
C19 H19 0.9500 .
C20 C21 1.405(4) .
C20 H20 0.9500 .
C21 H21 0.9500 .
C22 C23 1.374(3) .
C22 H22 0.9500 .
C23 C24 1.384(3) .
C23 C33 1.467(3) .
C24 H24 0.9500 .
C25 C26 1.516(3) .
C25 H25A 0.9900 .
C25 H25B 0.9900 .
C26 C27 1.517(4) .
C26 H26A 0.9900 .
C26 H26B 0.9900 .
C27 C28 1.507(5) .
C27 H27A 0.9900 .
C27 H27B 0.9900 .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C29 C30 1.511(3) .
C29 H29A 0.9900 .
C29 H29B 0.9900 .
C30 C31 1.528(4) .
C30 H30A 0.9900 .
C30 H30B 0.9900 .
C31 C32 1.511(4) .
C31 H31A 0.9900 .
C31 H31B 0.9900 .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
C33 C34 1.419(3) .
C33 C37 1.430(3) .
C34 C35 1.426(3) .
C34 H34 0.9500 .
C35 C36 1.406(4) .
C35 H35 0.9500 .
C36 C37 1.423(3) .
C36 H36 0.9500 .
C37 H37 0.9500 .
C38 C42 1.402(4) .
C38 C39 1.412(4) .
C38 H38 0.9500 .
C39 C40 1.409(4) .
C39 H39 0.9500 .
C40 C41 1.380(4) .
C40 H40 0.9500 .
C41 C42 1.393(4) .
C41 H41 0.9500 .
C42 H42 0.9500 .
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_4
C3 N1 N2 C1 -0.6(2) . .
B1 N1 N2 C1 -165.43(19) 2_666 .
C3 N1 N2 B1 -163.22(19) . .
B1 N1 N2 B1 32.0(3) 2_666 .
N1 B1 N2 C1 173.30(19) 2_666 .
C4 B1 N2 C1 55.7(3) . .
C8 B1 N2 C1 -70.1(2) . .
N1 B1 N2 N1 -26.9(3) 2_666 .
C4 B1 N2 N1 -144.56(19) . .
C8 B1 N2 N1 89.7(2) . .
N4 B2 N3 C22 -178.68(19) 2_675 .
C29 B2 N3 C22 -58.9(3) . .
C25 B2 N3 C22 64.2(3) . .
N4 B2 N3 N4 5.1(3) 2_675 .
C29 B2 N3 N4 124.8(2) . .
C25 B2 N3 N4 -112.0(2) . .
C22 N3 N4 C24 0.1(2) . .
B2 N3 N4 C24 176.8(2) . .
C22 N3 N4 B2 177.1(2) . 2_675
B2 N3 N4 B2 -6.1(4) . 2_675
N1 N2 C1 C2 0.7(2) . .
B1 N2 C1 C2 163.44(19) . .
N2 C1 C2 C3 -0.5(2) . .
N2 C1 C2 C12 178.3(2) . .
N2 N1 C3 C2 0.3(2) . .
B1 N1 C3 C2 164.81(19) 2_666 .
C1 C2 C3 N1 0.1(2) . .
C12 C2 C3 N1 -178.7(2) . .
N1 B1 C4 C5 -60.1(2) 2_666 .
N2 B1 C4 C5 54.5(2) . .
C8 B1 C4 C5 175.83(18) . .
B1 C4 C5 C6 173.04(18) . .
C4 C5 C6 C7 177.7(2) . .
N1 B1 C8 C9 -69.8(2) 2_666 .
N2 B1 C8 C9 177.15(17) . .
C4 B1 C8 C9 54.0(2) . .
B1 C8 C9 C10 -172.65(19) . .
C8 C9 C10 C11 -178.6(2) . .
C3 C2 C12 C13 11.4(4) . .
C1 C2 C12 C13 -167.1(2) . .
C3 C2 C12 C16 -170.8(2) . .
C1 C2 C12 C16 10.7(4) . .
C3 C2 C12 Fe1 99.9(2) . .
C1 C2 C12 Fe1 -78.5(3) . .
C21 Fe1 C12 C13 159.45(14) . .
C17 Fe1 C12 C13 117.45(15) . .
C14 Fe1 C12 C13 -37.68(14) . .
C20 Fe1 C12 C13 -169.7(2) . .
C15 Fe1 C12 C13 -81.24(15) . .
C16 Fe1 C12 C13 -118.41(18) . .
C18 Fe1 C12 C13 76.73(17) . .
C19 Fe1 C12 C13 47.9(3) . .
C21 Fe1 C12 C16 -82.13(16) . .
C13 Fe1 C12 C16 118.41(18) . .
C17 Fe1 C12 C16 -124.14(14) . .
C14 Fe1 C12 C16 80.74(14) . .
C20 Fe1 C12 C16 -51.3(3) . .
C15 Fe1 C12 C16 37.17(13) . .
C18 Fe1 C12 C16 -164.85(14) . .
C19 Fe1 C12 C16 166.3(3) . .
C21 Fe1 C12 C2 38.8(2) . .
C13 Fe1 C12 C2 -120.6(2) . .
C17 Fe1 C12 C2 -3.2(2) . .
C14 Fe1 C12 C2 -158.3(2) . .
C20 Fe1 C12 C2 69.7(3) . .
C15 Fe1 C12 C2 158.1(2) . .
C16 Fe1 C12 C2 121.0(2) . .
C18 Fe1 C12 C2 -43.9(2) . .
C19 Fe1 C12 C2 -72.7(4) . .
C16 C12 C13 C14 -0.2(3) . .
C2 C12 C13 C14 178.0(2) . .
Fe1 C12 C13 C14 59.36(17) . .
C16 C12 C13 Fe1 -59.56(15) . .
C2 C12 C13 Fe1 118.6(2) . .
C21 Fe1 C13 C14 -166.7(2) . .
C17 Fe1 C13 C14 160.57(15) . .
C20 Fe1 C13 C14 46.9(4) . .
C12 Fe1 C13 C14 -119.5(2) . .
C15 Fe1 C13 C14 -37.50(14) . .
C16 Fe1 C13 C14 -81.20(15) . .
C18 Fe1 C13 C14 118.33(15) . .
C19 Fe1 C13 C14 77.56(18) . .
C21 Fe1 C13 C12 -47.3(3) . .
C17 Fe1 C13 C12 -79.94(16) . .
C14 Fe1 C13 C12 119.5(2) . .
C20 Fe1 C13 C12 166.4(3) . .
C15 Fe1 C13 C12 81.99(14) . .
C16 Fe1 C13 C12 38.29(12) . .
C18 Fe1 C13 C12 -122.18(14) . .
C19 Fe1 C13 C12 -162.95(13) . .
C12 C13 C14 C15 0.0(3) . .
Fe1 C13 C14 C15 59.43(17) . .
C12 C13 C14 Fe1 -59.45(16) . .
C21 Fe1 C14 C15 42.9(4) . .
C13 Fe1 C14 C15 -119.28(19) . .
C17 Fe1 C14 C15 -164.3(2) . .
C20 Fe1 C14 C15 76.70(16) . .
C12 Fe1 C14 C15 -81.61(14) . .
C16 Fe1 C14 C15 -37.47(12) . .
C18 Fe1 C14 C15 160.75(14) . .
C19 Fe1 C14 C15 118.30(14) . .
C21 Fe1 C14 C13 162.1(3) . .
C17 Fe1 C14 C13 -45.0(3) . .
C20 Fe1 C14 C13 -164.02(14) . .
C12 Fe1 C14 C13 37.67(14) . .
C15 Fe1 C14 C13 119.28(19) . .
C16 Fe1 C14 C13 81.81(14) . .
C18 Fe1 C14 C13 -79.96(17) . .
C19 Fe1 C14 C13 -122.42(15) . .
C13 C14 C15 C16 0.2(3) . .
Fe1 C14 C15 C16 59.30(16) . .
C13 C14 C15 Fe1 -59.06(17) . .
C21 Fe1 C15 C14 -165.12(14) . .
C13 Fe1 C15 C14 37.89(13) . .
C17 Fe1 C15 C14 159.5(3) . .
C20 Fe1 C15 C14 -123.30(14) . .
C12 Fe1 C15 C14 82.00(14) . .
C16 Fe1 C15 C14 119.55(19) . .
C18 Fe1 C15 C14 -45.7(3) . .
C19 Fe1 C15 C14 -80.73(16) . .
C21 Fe1 C15 C16 75.33(17) . .
C13 Fe1 C15 C16 -81.66(14) . .
C17 Fe1 C15 C16 39.9(4) . .
C14 Fe1 C15 C16 -119.55(19) . .
C20 Fe1 C15 C16 117.15(14) . .
C12 Fe1 C15 C16 -37.56(13) . .
C18 Fe1 C15 C16 -165.2(2) . .
C19 Fe1 C15 C16 159.71(13) . .
C14 C15 C16 C12 -0.4(3) . .
Fe1 C15 C16 C12 58.81(15) . .
C14 C15 C16 Fe1 -59.17(16) . .
C13 C12 C16 C15 0.3(2) . .
C2 C12 C16 C15 -177.8(2) . .
Fe1 C12 C16 C15 -58.94(15) . .
C13 C12 C16 Fe1 59.28(16) . .
C2 C12 C16 Fe1 -118.9(2) . .
C21 Fe1 C16 C15 -123.94(15) . .
C13 Fe1 C16 C15 81.64(15) . .
C17 Fe1 C16 C15 -165.81(15) . .
C14 Fe1 C16 C15 37.45(14) . .
C20 Fe1 C16 C15 -81.89(17) . .
C12 Fe1 C16 C15 119.90(19) . .
C18 Fe1 C16 C15 162.0(3) . .
C19 Fe1 C16 C15 -48.8(3) . .
C21 Fe1 C16 C12 116.16(14) . .
C13 Fe1 C16 C12 -38.27(12) . .
C17 Fe1 C16 C12 74.29(17) . .
C14 Fe1 C16 C12 -82.45(14) . .
C20 Fe1 C16 C12 158.21(14) . .
C15 Fe1 C16 C12 -119.90(19) . .
C18 Fe1 C16 C12 42.1(4) . .
C19 Fe1 C16 C12 -168.7(2) . .
C21 Fe1 C17 C18 118.7(2) . .
C13 Fe1 C17 C18 -81.26(18) . .
C14 Fe1 C17 C18 -48.9(3) . .
C20 Fe1 C17 C18 81.13(17) . .
C12 Fe1 C17 C18 -123.48(16) . .
C15 Fe1 C17 C18 165.1(3) . .
C16 Fe1 C17 C18 -164.57(15) . .
C19 Fe1 C17 C18 37.43(16) . .
C13 Fe1 C17 C21 160.07(15) . .
C14 Fe1 C17 C21 -167.6(2) . .
C20 Fe1 C17 C21 -37.54(16) . .
C12 Fe1 C17 C21 117.85(16) . .
C15 Fe1 C17 C21 46.4(4) . .
C16 Fe1 C17 C21 76.75(19) . .
C18 Fe1 C17 C21 -118.7(2) . .
C19 Fe1 C17 C21 -81.25(17) . .
C21 C17 C18 C19 0.3(3) . .
Fe1 C17 C18 C19 -59.36(18) . .
C21 C17 C18 Fe1 59.70(17) . .
C21 Fe1 C18 C19 81.26(17) . .
C13 Fe1 C18 C19 -124.15(16) . .
C17 Fe1 C18 C19 119.4(2) . .
C14 Fe1 C18 C19 -81.66(18) . .
C20 Fe1 C18 C19 37.57(16) . .
C12 Fe1 C18 C19 -166.03(14) . .
C15 Fe1 C18 C19 -48.7(3) . .
C16 Fe1 C18 C19 162.1(3) . .
C21 Fe1 C18 C17 -38.13(17) . .
C13 Fe1 C18 C17 116.46(17) . .
C14 Fe1 C18 C17 158.95(16) . .
C20 Fe1 C18 C17 -81.82(18) . .
C12 Fe1 C18 C17 74.58(19) . .
C15 Fe1 C18 C17 -168.1(2) . .
C16 Fe1 C18 C17 42.7(4) . .
C19 Fe1 C18 C17 -119.4(2) . .
C17 C18 C19 C20 -0.2(3) . .
Fe1 C18 C19 C20 -59.12(17) . .
C17 C18 C19 Fe1 58.88(18) . .
C21 Fe1 C19 C18 -81.75(18) . .
C13 Fe1 C19 C18 74.61(19) . .
C17 Fe1 C19 C18 -37.60(16) . .
C14 Fe1 C19 C18 117.04(16) . .
C20 Fe1 C19 C18 -119.3(2) . .
C12 Fe1 C19 C18 38.3(4) . .
C15 Fe1 C19 C18 159.55(15) . .
C16 Fe1 C19 C18 -165.2(2) . .
C21 Fe1 C19 C20 37.60(16) . .
C13 Fe1 C19 C20 -166.04(15) . .
C17 Fe1 C19 C20 81.75(18) . .
C14 Fe1 C19 C20 -123.61(17) . .
C12 Fe1 C19 C20 157.6(3) . .
C15 Fe1 C19 C20 -81.10(19) . .
C16 Fe1 C19 C20 -45.8(3) . .
C18 Fe1 C19 C20 119.3(2) . .
C18 C19 C20 C21 0.0(3) . .
Fe1 C19 C20 C21 -59.27(17) . .
C18 C19 C20 Fe1 59.31(18) . .
C13 Fe1 C20 C21 159.4(3) . .
C17 Fe1 C20 C21 37.91(15) . .
C14 Fe1 C20 C21 -164.63(15) . .
C12 Fe1 C20 C21 -43.1(3) . .
C15 Fe1 C20 C21 -122.77(16) . .
C16 Fe1 C20 C21 -79.99(17) . .
C18 Fe1 C20 C21 81.72(17) . .
C19 Fe1 C20 C21 119.2(2) . .
C21 Fe1 C20 C19 -119.2(2) . .
C13 Fe1 C20 C19 40.2(4) . .
C17 Fe1 C20 C19 -81.29(17) . .
C14 Fe1 C20 C19 76.18(19) . .
C12 Fe1 C20 C19 -162.2(2) . .
C15 Fe1 C20 C19 118.04(16) . .
C16 Fe1 C20 C19 160.81(15) . .
C18 Fe1 C20 C19 -37.47(16) . .
C19 C20 C21 C17 0.2(3) . .
Fe1 C20 C21 C17 -59.53(18) . .
C19 C20 C21 Fe1 59.71(17) . .
C18 C17 C21 C20 -0.3(3) . .
Fe1 C17 C21 C20 59.86(18) . .
C18 C17 C21 Fe1 -60.18(18) . .
C13 Fe1 C21 C20 -164.8(2) . .
C17 Fe1 C21 C20 -119.1(2) . .
C14 Fe1 C21 C20 44.3(4) . .
C12 Fe1 C21 C20 161.33(14) . .
C15 Fe1 C21 C20 77.08(17) . .
C16 Fe1 C21 C20 118.36(15) . .
C18 Fe1 C21 C20 -81.26(16) . .
C19 Fe1 C21 C20 -37.64(15) . .
C13 Fe1 C21 C17 -45.7(3) . .
C14 Fe1 C21 C17 163.5(3) . .
C20 Fe1 C21 C17 119.1(2) . .
C12 Fe1 C21 C17 -79.53(17) . .
C15 Fe1 C21 C17 -163.78(15) . .
C16 Fe1 C21 C17 -122.50(16) . .
C18 Fe1 C21 C17 37.88(16) . .
C19 Fe1 C21 C17 81.50(17) . .
N4 N3 C22 C23 0.1(3) . .
B2 N3 C22 C23 -176.82(19) . .
N3 C22 C23 C24 -0.2(3) . .
N3 C22 C23 C33 176.0(2) . .
N3 N4 C24 C23 -0.2(2) . .
B2 N4 C24 C23 -177.31(19) 2_675 .
C22 C23 C24 N4 0.2(3) . .
C33 C23 C24 N4 -175.92(19) . .
N3 B2 C25 C26 60.3(2) . .
N4 B2 C25 C26 -54.5(3) 2_675 .
C29 B2 C25 C26 -177.28(19) . .
B2 C25 C26 C27 -179.9(2) . .
C25 C26 C27 C28 -175.1(3) . .
N3 B2 C29 C30 -56.4(3) . .
N4 B2 C29 C30 59.5(3) 2_675 .
C25 B2 C29 C30 -179.04(19) . .
B2 C29 C30 C31 -177.5(2) . .
C29 C30 C31 C32 178.1(2) . .
C22 C23 C33 C34 -174.1(2) . .
C24 C23 C33 C34 1.2(4) . .
C22 C23 C33 C37 1.2(4) . .
C24 C23 C33 C37 176.4(2) . .
C22 C23 C33 Fe2 -86.0(3) . .
C24 C23 C33 Fe2 89.2(3) . .
C38 Fe2 C33 C34 116.92(16) . .
C42 Fe2 C33 C34 158.62(15) . .
C39 Fe2 C33 C34 76.71(17) . .
C36 Fe2 C33 C34 -81.03(15) . .
C37 Fe2 C33 C34 -118.63(19) . .
C41 Fe2 C33 C34 -171.2(2) . .
C35 Fe2 C33 C34 -37.63(15) . .
C40 Fe2 C33 C34 52.4(4) . .
C38 Fe2 C33 C37 -124.45(15) . .
C42 Fe2 C33 C37 -82.75(16) . .
C39 Fe2 C33 C37 -164.66(15) . .
C36 Fe2 C33 C37 37.60(15) . .
C34 Fe2 C33 C37 118.63(19) . .
C41 Fe2 C33 C37 -52.6(3) . .
C35 Fe2 C33 C37 81.00(15) . .
C40 Fe2 C33 C37 171.0(3) . .
C38 Fe2 C33 C23 -4.4(2) . .
C42 Fe2 C33 C23 37.3(2) . .
C39 Fe2 C33 C23 -44.6(2) . .
C36 Fe2 C33 C23 157.6(2) . .
C34 Fe2 C33 C23 -121.3(2) . .
C37 Fe2 C33 C23 120.0(2) . .
C41 Fe2 C33 C23 67.4(3) . .
C35 Fe2 C33 C23 -159.0(2) . .
C40 Fe2 C33 C23 -69.0(4) . .
C37 C33 C34 C35 -0.2(3) . .
C23 C33 C34 C35 175.8(2) . .
Fe2 C33 C34 C35 59.17(16) . .
C37 C33 C34 Fe2 -59.37(15) . .
C23 C33 C34 Fe2 116.6(2) . .
C38 Fe2 C34 C33 -79.88(17) . .
C42 Fe2 C34 C33 -46.5(3) . .
C39 Fe2 C34 C33 -122.94(15) . .
C36 Fe2 C34 C33 82.40(15) . .
C37 Fe2 C34 C33 38.29(13) . .
C41 Fe2 C34 C33 165.5(4) . .
C35 Fe2 C34 C33 119.7(2) . .
C40 Fe2 C34 C33 -163.47(14) . .
C38 Fe2 C34 C35 160.46(17) . .
C42 Fe2 C34 C35 -166.1(2) . .
C39 Fe2 C34 C35 117.40(18) . .
C36 Fe2 C34 C35 -37.26(17) . .
C37 Fe2 C34 C35 -81.37(17) . .
C33 Fe2 C34 C35 -119.7(2) . .
C41 Fe2 C34 C35 45.8(5) . .
C40 Fe2 C34 C35 76.9(2) . .
C33 C34 C35 C36 -0.1(3) . .
Fe2 C34 C35 C36 59.03(17) . .
C33 C34 C35 Fe2 -59.18(16) . .
C38 Fe2 C35 C36 -163.8(2) . .
C42 Fe2 C35 C36 38.7(4) . .
C39 Fe2 C35 C36 158.97(16) . .
C34 Fe2 C35 C36 -119.6(2) . .
C37 Fe2 C35 C36 -37.84(14) . .
C33 Fe2 C35 C36 -82.10(15) . .
C41 Fe2 C35 C36 74.37(19) . .
C40 Fe2 C35 C36 115.52(16) . .
C38 Fe2 C35 C34 -44.2(3) . .
C42 Fe2 C35 C34 158.3(3) . .
C39 Fe2 C35 C34 -81.5(2) . .
C36 Fe2 C35 C34 119.6(2) . .
C37 Fe2 C35 C34 81.74(17) . .
C33 Fe2 C35 C34 37.48(15) . .
C41 Fe2 C35 C34 -166.05(16) . .
C40 Fe2 C35 C34 -124.91(17) . .
C34 C35 C36 C37 0.4(3) . .
Fe2 C35 C36 C37 59.31(16) . .
C34 C35 C36 Fe2 -58.87(17) . .
C38 Fe2 C36 C35 157.6(3) . .
C42 Fe2 C36 C35 -167.27(14) . .
C39 Fe2 C36 C35 -48.7(3) . .
C34 Fe2 C36 C35 37.77(14) . .
C37 Fe2 C36 C35 119.4(2) . .
C33 Fe2 C36 C35 81.66(15) . .
C41 Fe2 C36 C35 -125.95(15) . .
C40 Fe2 C36 C35 -84.31(18) . .
C38 Fe2 C36 C37 38.2(4) . .
C42 Fe2 C36 C37 73.32(17) . .
C39 Fe2 C36 C37 -168.1(2) . .
C34 Fe2 C36 C37 -81.64(15) . .
C33 Fe2 C36 C37 -37.75(14) . .
C41 Fe2 C36 C37 114.64(15) . .
C35 Fe2 C36 C37 -119.4(2) . .
C40 Fe2 C36 C37 156.28(16) . .
C35 C36 C37 C33 -0.6(3) . .
Fe2 C36 C37 C33 58.99(15) . .
C35 C36 C37 Fe2 -59.56(17) . .
C34 C33 C37 C36 0.5(2) . .
C23 C33 C37 C36 -175.55(19) . .
Fe2 C33 C37 C36 -58.96(15) . .
C34 C33 C37 Fe2 59.44(15) . .
C23 C33 C37 Fe2 -116.6(2) . .
C38 Fe2 C37 C36 -166.79(15) . .
C42 Fe2 C37 C36 -125.77(16) . .
C39 Fe2 C37 C36 164.2(3) . .
C34 Fe2 C37 C36 81.52(15) . .
C33 Fe2 C37 C36 119.5(2) . .
C41 Fe2 C37 C36 -84.23(17) . .
C35 Fe2 C37 C36 37.36(14) . .
C40 Fe2 C37 C36 -54.4(3) . .
C38 Fe2 C37 C33 73.68(17) . .
C42 Fe2 C37 C33 114.69(15) . .
C39 Fe2 C37 C33 44.7(4) . .
C36 Fe2 C37 C33 -119.5(2) . .
C34 Fe2 C37 C33 -38.01(13) . .
C41 Fe2 C37 C33 156.24(14) . .
C35 Fe2 C37 C33 -82.18(14) . .
C40 Fe2 C37 C33 -173.9(2) . .
C39 Fe2 C38 C42 -118.0(2) . .
C36 Fe2 C38 C42 45.9(4) . .
C34 Fe2 C38 C42 158.07(15) . .
C37 Fe2 C38 C42 75.22(18) . .
C33 Fe2 C38 C42 116.15(16) . .
C41 Fe2 C38 C42 -37.13(16) . .
C35 Fe2 C38 C42 -170.3(2) . .
C40 Fe2 C38 C42 -79.92(17) . .
C42 Fe2 C38 C39 118.0(2) . .
C36 Fe2 C38 C39 163.9(3) . .
C34 Fe2 C38 C39 -83.91(19) . .
C37 Fe2 C38 C39 -166.76(16) . .
C33 Fe2 C38 C39 -125.83(17) . .
C41 Fe2 C38 C39 80.89(18) . .
C35 Fe2 C38 C39 -52.3(3) . .
C40 Fe2 C38 C39 38.10(18) . .
C42 C38 C39 C40 -0.1(3) . .
Fe2 C38 C39 C40 -60.27(18) . .
C42 C38 C39 Fe2 60.17(17) . .
C38 Fe2 C39 C40 118.2(2) . .
C42 Fe2 C39 C40 79.94(19) . .
C36 Fe2 C39 C40 -49.8(3) . .
C34 Fe2 C39 C40 -127.61(17) . .
C37 Fe2 C39 C40 156.1(3) . .
C33 Fe2 C39 C40 -169.59(16) . .
C41 Fe2 C39 C40 36.48(17) . .
C35 Fe2 C39 C40 -84.61(19) . .
C42 Fe2 C39 C38 -38.25(16) . .
C36 Fe2 C39 C38 -168.0(2) . .
C34 Fe2 C39 C38 114.20(16) . .
C37 Fe2 C39 C38 37.9(4) . .
C33 Fe2 C39 C38 72.22(19) . .
C41 Fe2 C39 C38 -81.71(18) . .
C35 Fe2 C39 C38 157.20(15) . .
C40 Fe2 C39 C38 -118.2(2) . .
C38 C39 C40 C41 0.6(3) . .
Fe2 C39 C40 C41 -59.07(18) . .
C38 C39 C40 Fe2 59.66(18) . .
C38 Fe2 C40 C41 81.80(18) . .
C42 Fe2 C40 C41 37.77(16) . .
C39 Fe2 C40 C41 120.2(2) . .
C36 Fe2 C40 C41 -81.26(19) . .
C34 Fe2 C40 C41 -167.50(15) . .
C37 Fe2 C40 C41 -42.5(3) . .
C33 Fe2 C40 C41 151.6(3) . .
C35 Fe2 C40 C41 -124.65(17) . .
C38 Fe2 C40 C39 -38.39(17) . .
C42 Fe2 C40 C39 -82.43(19) . .
C36 Fe2 C40 C39 158.54(17) . .
C34 Fe2 C40 C39 72.3(2) . .
C37 Fe2 C40 C39 -162.7(2) . .
C33 Fe2 C40 C39 31.4(4) . .
C41 Fe2 C40 C39 -120.2(2) . .
C35 Fe2 C40 C39 115.16(18) . .
C39 C40 C41 C42 -0.9(3) . .
Fe2 C40 C41 C42 -59.53(17) . .
C39 C40 C41 Fe2 58.67(19) . .
C38 Fe2 C41 C40 -81.44(18) . .
C42 Fe2 C41 C40 -118.9(2) . .
C39 Fe2 C41 C40 -37.28(17) . .
C36 Fe2 C41 C40 117.27(17) . .
C34 Fe2 C41 C40 39.8(5) . .
C37 Fe2 C41 C40 160.78(15) . .
C33 Fe2 C41 C40 -162.1(2) . .
C35 Fe2 C41 C40 76.0(2) . .
C38 Fe2 C41 C42 37.51(17) . .
C39 Fe2 C41 C42 81.66(18) . .
C36 Fe2 C41 C42 -123.78(17) . .
C34 Fe2 C41 C42 158.8(4) . .
C37 Fe2 C41 C42 -80.28(18) . .
C33 Fe2 C41 C42 -43.1(3) . .
C35 Fe2 C41 C42 -165.02(17) . .
C40 Fe2 C41 C42 118.9(2) . .
C40 C41 C42 C38 0.8(3) . .
Fe2 C41 C42 C38 -59.38(17) . .
C40 C41 C42 Fe2 60.17(18) . .
C39 C38 C42 C41 -0.4(3) . .
Fe2 C38 C42 C41 59.86(17) . .
C39 C38 C42 Fe2 -60.28(17) . .
C38 Fe2 C42 C41 -119.6(2) . .
C39 Fe2 C42 C41 -81.19(19) . .
C36 Fe2 C42 C41 76.08(19) . .
C34 Fe2 C42 C41 -167.3(2) . .
C37 Fe2 C42 C41 117.04(16) . .
C33 Fe2 C42 C41 159.99(15) . .
C35 Fe2 C42 C41 46.1(4) . .
C40 Fe2 C42 C41 -37.25(17) . .
C39 Fe2 C42 C38 38.46(16) . .
C36 Fe2 C42 C38 -164.28(15) . .
C34 Fe2 C42 C38 -47.7(3) . .
C37 Fe2 C42 C38 -123.31(16) . .
C33 Fe2 C42 C38 -80.36(17) . .
C41 Fe2 C42 C38 119.6(2) . .
C35 Fe2 C42 C38 165.7(4) . .
C40 Fe2 C42 C38 82.40(18) . .
