#------------------------------------------------------------------------------
#$Date: 2016-03-21 07:16:20 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178556 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/64/4066476.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_4066476
loop_
_publ_author_name
'Gao, Huan-huan'
'Yan, Chun-hui'
'Tao, Xue-Ping'
'Xia, Ying'
'Sun, Hong-Mei'
'Shen, Qi'
'Zhang, Yong'
_publ_section_title
;
 Synthesis of Anionic Iron(II) Complex Bearing an N-Heterocyclic Carbene
 Ligand and Its Catalysis for Aryl Grignard Cross-Coupling of Alkyl
 Halides
;
_journal_issue                   18
_journal_name_full               Organometallics
_journal_page_first              4189
_journal_paper_doi               10.1021/om100482w
_journal_volume                  29
_journal_year                    2010
_chemical_formula_moiety         'C27 H36 Br3 Fe N2, C27 H37 N2, 3(C7 H8)'
_chemical_formula_sum            'C75 H97 Br3 Fe N4'
_chemical_formula_weight         1350.15
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      12
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 127.016(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.818(4)
_cell_length_b                   17.062(2)
_cell_length_c                   20.125(3)
_cell_measurement_reflns_used    15631
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     7078.6(18)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_detector_area_resol_mean 14.63
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0389
_diffrn_reflns_av_sigmaI/netI    0.0444
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            18183
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         3.05
_exptl_absorpt_coefficient_mu    1.949
_exptl_absorpt_correction_T_max  0.678
_exptl_absorpt_correction_T_min  0.324
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.267
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2824
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.234
_refine_diff_density_min         -0.783
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     335
_refine_ls_number_reflns         6762
_refine_ls_number_restraints     32
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.1009
_refine_ls_R_factor_gt           0.0780
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1108P)²+19.9014P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2052
_refine_ls_wR_factor_ref         0.2218
_reflns_number_gt                5112
_reflns_number_total             6762
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om100482w_si_002.cif
_cod_data_source_block           shelxl
_cod_original_cell_volume        7078.8(19)
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               4066476
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.17368(4) 0.37923(5) 0.74087(4) 0.0897(3) Uani 1 1 d . . .
Br2 Br 0.32724(3) 0.5000 0.90168(4) 0.0555(3) Uani 1 2 d S . .
Fe1 Fe 0.23007(5) 0.5000 0.75568(6) 0.0441(3) Uani 1 2 d S . .
N1 N 0.2047(3) 0.5000 0.5801(3) 0.0530(16) Uani 1 2 d S . .
N2 N 0.3061(3) 0.5000 0.6798(3) 0.0468(14) Uani 1 2 d S . .
N3 N 0.1628(2) 0.4366(3) -0.0468(2) 0.0495(10) Uani 1 1 d . . .
C1 C 0.2467(3) 0.5000 0.6651(4) 0.0432(15) Uani 1 2 d S . .
C2 C 0.2367(4) 0.5000 0.5451(5) 0.070(3) Uani 1 2 d S . .
H2 H 0.2172 0.5000 0.4878 0.084 Uiso 1 2 calc SR . .
C3 C 0.3004(4) 0.5000 0.6065(4) 0.059(2) Uani 1 2 d S . .
H3 H 0.3342 0.5000 0.6013 0.071 Uiso 1 2 calc SR . .
C4 C 0.1337(4) 0.5000 0.5288(5) 0.0813(13) Uani 1 2 d S . .
C5 C 0.1019(3) 0.4289(5) 0.5028(4) 0.0813(13) Uani 1 1 d . . .
C6 C 0.0333(3) 0.4314(5) 0.4462(4) 0.0813(13) Uani 1 1 d . . .
H6 H 0.0095 0.3845 0.4277 0.098 Uiso 1 1 calc R . .
C7 C 0.0020(5) 0.5000 0.4189(5) 0.0813(13) Uani 1 2 d S . .
H7 H -0.0433 0.5000 0.3791 0.098 Uiso 1 2 calc SR . .
C8 C 0.1379(4) 0.3519(5) 0.5319(4) 0.087(2) Uani 1 1 d . . .
H8 H 0.1794 0.3607 0.5875 0.105 Uiso 1 1 calc R . .
C9 C 0.1543(4) 0.3237(6) 0.4735(6) 0.119(3) Uani 1 1 d . . .
H9A H 0.1146 0.3179 0.4175 0.178 Uiso 1 1 calc R . .
H9B H 0.1765 0.2737 0.4929 0.178 Uiso 1 1 calc R . .
H9C H 0.1822 0.3619 0.4735 0.178 Uiso 1 1 calc R . .
C10 C 0.1011(5) 0.2855(6) 0.5408(6) 0.118(3) Uani 1 1 d . . .
H10A H 0.0892 0.3035 0.5757 0.177 Uiso 1 1 calc R . .
H10B H 0.1289 0.2399 0.5660 0.177 Uiso 1 1 calc R . .
H10C H 0.0622 0.2718 0.4863 0.177 Uiso 1 1 calc R . .
C11 C 0.3685(4) 0.5000 0.7594(6) 0.0743(11) Uani 1 2 d S . .
C12 C 0.3974(3) 0.4281(5) 0.7948(4) 0.0743(11) Uani 1 1 d . A .
C13 C 0.4604(3) 0.4304(5) 0.8700(4) 0.0743(11) Uani 1 1 d . . .
H13 H 0.4823 0.3835 0.8967 0.089 Uiso 1 1 calc R . .
C14 C 0.4894(4) 0.5000 0.9039(6) 0.0743(11) Uani 1 2 d S . .
H14 H 0.5319 0.5000 0.9536 0.089 Uiso 1 2 calc SR . .
C15 C 0.3621(4) 0.3521(5) 0.7560(6) 0.091(2) Uani 1 1 d D . .
H15 H 0.3151(10) 0.359(5) 0.728(5) 0.13(3) Uiso 1 1 d D . .
C16 C 0.3665(10) 0.3187(14) 0.6888(13) 0.100(4) Uiso 0.50 1 d P A 1
H16A H 0.3506 0.2652 0.6763 0.150 Uiso 0.50 1 calc PR A 1
H16B H 0.4113 0.3195 0.7087 0.150 Uiso 0.50 1 calc PR A 1
H16C H 0.3403 0.3503 0.6388 0.150 Uiso 0.50 1 calc PR A 1
C16' C 0.3890(10) 0.3133(14) 0.7147(13) 0.100(4) Uiso 0.50 1 d P A 2
H16D H 0.4306 0.2895 0.7569 0.150 Uiso 0.50 1 calc PR A 2
H16E H 0.3945 0.3524 0.6844 0.150 Uiso 0.50 1 calc PR A 2
H16F H 0.3591 0.2733 0.6764 0.150 Uiso 0.50 1 calc PR A 2
C17 C 0.3916(10) 0.2974(12) 0.8326(11) 0.115(5) Uiso 0.50 1 d PD A 1
H17A H 0.3824 0.3184 0.8693 0.173 Uiso 0.50 1 calc PR A 1
H17B H 0.4382 0.2940 0.8623 0.173 Uiso 0.50 1 calc PR A 1
H17C H 0.3727 0.2455 0.8140 0.173 Uiso 0.50 1 calc PR A 1
C17' C 0.3599(11) 0.2863(11) 0.8055(13) 0.115(5) Uiso 0.50 1 d PD A 2
H17D H 0.3986 0.2543 0.8312 0.173 Uiso 0.50 1 calc PR A 2
H17E H 0.3218 0.2541 0.7684 0.173 Uiso 0.50 1 calc PR A 2
H17F H 0.3580 0.3085 0.8483 0.173 Uiso 0.50 1 calc PR A 2
C18 C 0.2022(2) 0.4606(3) -0.0687(3) 0.0538(13) Uani 1 1 d . . .
H18 H 0.2245 0.4279 -0.0812 0.065 Uiso 1 1 calc R . .
C19 C 0.1402(4) 0.5000 -0.0346(4) 0.0487(17) Uani 1 2 d S . .
H19 H 0.1122 0.5000 -0.0194 0.058 Uiso 1 2 calc SR . .
C20 C 0.1511(3) 0.3568(3) -0.0348(4) 0.0566(14) Uani 1 1 d . . .
C21 C 0.1927(3) 0.3249(4) 0.0451(4) 0.0640(15) Uani 1 1 d . B .
C22 C 0.1798(4) 0.2475(4) 0.0542(4) 0.077(2) Uani 1 1 d . . .
H22 H 0.2072 0.2230 0.1064 0.093 Uiso 1 1 calc R . .
C23 C 0.1280(4) 0.2063(4) -0.0116(5) 0.083(2) Uani 1 1 d . . .
H23 H 0.1194 0.1552 -0.0032 0.099 Uiso 1 1 calc R . .
C24 C 0.0891(4) 0.2395(4) -0.0885(4) 0.0781(19) Uani 1 1 d . . .
H24 H 0.0546 0.2102 -0.1330 0.094 Uiso 1 1 calc R . .
C25 C 0.0993(3) 0.3162(4) -0.1030(4) 0.0617(15) Uani 1 1 d . . .
C26 C 0.2486(3) 0.3701(5) 0.1156(4) 0.082(2) Uani 1 1 d D . .
H26 H 0.245(4) 0.4271(11) 0.105(5) 0.11(3) Uiso 1 1 d D . .
C27 C 0.3093(9) 0.3210(11) 0.1410(14) 0.108(4) Uiso 0.50 1 d PD B 1
H27A H 0.3103 0.3167 0.0937 0.161 Uiso 0.50 1 calc PR B 1
H27B H 0.3066 0.2690 0.1583 0.161 Uiso 0.50 1 calc PR B 1
H27C H 0.3484 0.3468 0.1866 0.161 Uiso 0.50 1 calc PR B 1
C27' C 0.3136(8) 0.3574(12) 0.1331(14) 0.108(4) Uiso 0.50 1 d PD B 2
H27D H 0.3260 0.3028 0.1469 0.161 Uiso 0.50 1 calc PR B 2
H27E H 0.3459 0.3902 0.1794 0.161 Uiso 0.50 1 calc PR B 2
H27F H 0.3107 0.3711 0.0841 0.161 Uiso 0.50 1 calc PR B 2
C28 C 0.2449(11) 0.3852(11) 0.1884(13) 0.099(4) Uiso 0.50 1 d P B 1
H28A H 0.2290 0.3385 0.1983 0.149 Uiso 0.50 1 calc PR B 1
H28B H 0.2157 0.4285 0.1745 0.149 Uiso 0.50 1 calc PR B 1
H28C H 0.2878 0.3979 0.2382 0.149 Uiso 0.50 1 calc PR B 1
C28' C 0.2559(10) 0.3548(11) 0.1964(13) 0.099(4) Uiso 0.50 1 d P B 2
H28D H 0.2661 0.3000 0.2116 0.149 Uiso 0.50 1 calc PR B 2
H28E H 0.2156 0.3677 0.1877 0.149 Uiso 0.50 1 calc PR B 2
H28F H 0.2906 0.3872 0.2408 0.149 Uiso 0.50 1 calc PR B 2
C29 C 0.0550(3) 0.3529(4) -0.1884(4) 0.0685(16) Uani 1 1 d . . .
H29 H 0.0790 0.3970 -0.1903 0.082 Uiso 1 1 calc R . .
C30 C 0.0378(3) 0.2960(4) -0.2574(4) 0.0794(19) Uani 1 1 d . . .
H30A H 0.0773 0.2744 -0.2457 0.119 Uiso 1 1 calc R . .
H30B H 0.0139 0.3236 -0.3102 0.119 Uiso 1 1 calc R . .
H30C H 0.0113 0.2539 -0.2602 0.119 Uiso 1 1 calc R . .
C31 C -0.0059(4) 0.3870(5) -0.2036(5) 0.096(2) Uani 1 1 d . . .
H31A H -0.0311 0.3451 -0.2031 0.144 Uiso 1 1 calc R . .
H31B H -0.0317 0.4130 -0.2573 0.144 Uiso 1 1 calc R . .
H31C H 0.0063 0.4245 -0.1602 0.144 Uiso 1 1 calc R . .
C32 C 0.4682(18) 0.5664(13) 0.360(2) 0.154(3) Uiso 0.50 1 d PD . .
C33 C 0.4529(7) 0.5000 0.3820(10) 0.154(3) Uiso 1 2 d SD . .
C34 C 0.4659(19) 0.4302(14) 0.362(2) 0.154(3) Uiso 0.50 1 d PD . .
C35 C 0.494(3) 0.4306(16) 0.320(3) 0.154(3) Uiso 0.50 1 d PD . .
C36 C 0.5030(9) 0.5000 0.2927(12) 0.154(3) Uiso 1 2 d SD . .
C37 C 0.495(3) 0.5709(16) 0.317(3) 0.154(3) Uiso 0.50 1 d PD . .
C38 C 0.4464(13) 0.6275(15) 0.3945(17) 0.154(3) Uiso 0.50 1 d PD . .
C39 C 0.2987(9) 0.5000 0.4238(10) 0.138(3) Uiso 1 2 d SD . .
C40 C 0.2943(13) 0.5736(9) 0.4199(14) 0.138(3) Uiso 0.50 1 d PD . .
C41 C 0.2468(10) 0.6209(13) 0.3758(13) 0.138(3) Uiso 0.50 1 d PD . .
C42 C 0.1922(11) 0.5764(9) 0.3257(15) 0.138(3) Uiso 0.50 1 d PD . .
C43 C 0.1881(9) 0.5000 0.3225(11) 0.138(3) Uiso 1 2 d SD . .
C44 C 0.2433(9) 0.4477(12) 0.3711(13) 0.138(3) Uiso 0.50 1 d PD . .
C45 C 0.3449(11) 0.4312(13) 0.4682(15) 0.138(3) Uiso 0.50 1 d PD . .
C46 C 0.9467(9) 0.5000 0.9380(11) 0.130(5) Uiso 1 2 d SD . .
C47 C 0.9389(11) 0.5759(10) 0.9320(15) 0.248(9) Uiso 1 1 d D . .
C48 C 0.986(2) 0.6306(16) 0.987(3) 0.353(15) Uiso 1 1 d D . .
C49 C 1.0000 0.4477(15) 1.0000 0.195(9) Uiso 1 2 d SD . .
C50 C 0.8778(17) 0.5000 0.863(3) 0.51(4) Uiso 1 2 d SD . .
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'
Br Br -0.2901 2.4595 '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
C1 Fe1 Br1 108.18(9) . .
C1 Fe1 Br1 108.18(9) . 6_565
Br1 Fe1 Br1 115.56(6) . 6_565
C1 Fe1 Br2 116.11(18) . .
Br1 Fe1 Br2 104.52(3) . .
Br1 Fe1 Br2 104.52(3) 6_565 .
C1 N1 C2 111.9(6) . .
C1 N1 C4 126.6(6) . .
C2 N1 C4 121.5(6) . .
C1 N2 C3 112.3(6) . .
C1 N2 C11 126.6(6) . .
C3 N2 C11 121.1(6) . .
C19 N3 C18 107.8(5) . .
C19 N3 C20 125.6(4) . .
C18 N3 C20 126.5(4) . .
N1 C1 N2 102.2(5) . .
N1 C1 Fe1 131.3(5) . .
N2 C1 Fe1 126.6(5) . .
C3 C2 N1 108.1(7) . .
C3 C2 H2 126.0 . .
N1 C2 H2 126.0 . .
C2 C3 N2 105.6(6) . .
C2 C3 H3 127.2 . .
N2 C3 H3 127.2 . .
C5 C4 C5 123.2(9) . 6_565
C5 C4 N1 118.3(5) . .
C5 C4 N1 118.3(5) 6_565 .
C4 C5 C6 116.6(8) . .
C4 C5 C8 122.1(6) . .
C6 C5 C8 121.3(8) . .
C7 C6 C5 120.7(8) . .
C7 C6 H6 119.7 . .
C5 C6 H6 119.7 . .
C6 C7 C6 122.1(10) 6_565 .
C6 C7 H7 118.9 6_565 .
C6 C7 H7 118.9 . .
C5 C8 C9 111.2(7) . .
C5 C8 C10 113.7(7) . .
C9 C8 C10 109.1(7) . .
C5 C8 H8 107.5 . .
C9 C8 H8 107.5 . .
C10 C8 H8 107.5 . .
C8 C9 H9A 109.5 . .
C8 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C8 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C8 C10 H10A 109.5 . .
C8 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C8 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
C12 C11 C12 124.1(9) 6_565 .
C12 C11 N2 117.9(4) 6_565 .
C12 C11 N2 117.9(4) . .
C11 C12 C13 116.3(7) . .
C11 C12 C15 121.6(6) . .
C13 C12 C15 122.0(7) . .
C14 C13 C12 120.0(8) . .
C14 C13 H13 120.0 . .
C12 C13 H13 120.0 . .
C13 C14 C13 123.2(9) . 6_565
C13 C14 H14 118.4 . .
C13 C14 H14 118.4 6_565 .
C12 C15 C16' 109.0(10) . .
C12 C15 C17' 123.0(11) . .
C16' C15 C17' 104.2(13) . .
C12 C15 C16 115.8(10) . .
C16' C15 C16 19.0(12) . .
C17' C15 C16 110.7(13) . .
C12 C15 C17 102.8(10) . .
C16' C15 C17 99.7(13) . .
C17' C15 C17 25.6(11) . .
C16 C15 C17 113.5(13) . .
C12 C15 H15 111(5) . .
C16' C15 H15 123(6) . .
C17' C15 H15 87(5) . .
C16 C15 H15 105(6) . .
C17 C15 H15 110(5) . .
C15 C16 H16A 109.5 . .
C15 C16 H16B 109.5 . .
C15 C16 H16C 109.5 . .
C15 C16' H16D 109.5 . .
C15 C16' H16E 109.5 . .
H16D C16' H16E 109.5 . .
C15 C16' H16F 109.5 . .
H16D C16' H16F 109.5 . .
H16E C16' H16F 109.5 . .
C15 C17 H17A 109.5 . .
C15 C17 H17B 109.5 . .
C15 C17 H17C 109.5 . .
C15 C17' H17D 109.5 . .
C15 C17' H17E 109.5 . .
H17D C17' H17E 109.5 . .
C15 C17' H17F 109.5 . .
H17D C17' H17F 109.5 . .
H17E C17' H17F 109.5 . .
C18 C18 N3 107.1(3) 6_565 .
C18 C18 H18 126.4 6_565 .
N3 C18 H18 126.4 . .
N3 C19 N3 110.1(6) 6_565 .
N3 C19 H19 124.9 6_565 .
N3 C19 H19 124.9 . .
C25 C20 C21 123.8(6) . .
C25 C20 N3 118.5(5) . .
C21 C20 N3 117.8(5) . .
C20 C21 C22 116.1(6) . .
C20 C21 C26 121.7(6) . .
C22 C21 C26 122.2(6) . .
C23 C22 C21 121.6(6) . .
C23 C22 H22 119.2 . .
C21 C22 H22 119.2 . .
C24 C23 C22 120.3(7) . .
C24 C23 H23 119.8 . .
C22 C23 H23 119.8 . .
C23 C24 C25 121.5(7) . .
C23 C24 H24 119.2 . .
C25 C24 H24 119.2 . .
C20 C25 C24 116.7(6) . .
C20 C25 C29 122.3(5) . .
C24 C25 C29 121.0(6) . .
C21 C26 C27' 116.8(10) . .
C21 C26 C28' 110.5(10) . .
C27' C26 C28' 108.5(12) . .
C21 C26 C28 114.3(10) . .
C27' C26 C28 119.8(13) . .
C28' C26 C28 21.1(11) . .
C21 C26 C27 103.8(10) . .
C27' C26 C27 25.0(10) . .
C28' C26 C27 95.9(12) . .
C28 C26 C27 113.6(12) . .
C21 C26 H26 113(5) . .
C27' C26 H26 98(5) . .
C28' C26 H26 109(5) . .
C28 C26 H26 89(5) . .
C27 C26 H26 123(5) . .
C26 C27 H27A 109.5 . .
C26 C27 H27B 109.5 . .
C26 C27 H27C 109.5 . .
C26 C27' H27D 109.5 . .
C26 C27' H27E 109.5 . .
H27D C27' H27E 109.5 . .
C26 C27' H27F 109.5 . .
H27D C27' H27F 109.5 . .
H27E C27' H27F 109.5 . .
C26 C28 H28A 109.5 . .
C26 C28 H28B 109.5 . .
C26 C28 H28C 109.5 . .
C26 C28' H28D 109.5 . .
C26 C28' H28E 109.5 . .
H28D C28' H28E 109.5 . .
C26 C28' H28F 109.5 . .
H28D C28' H28F 109.5 . .
H28E C28' H28F 109.5 . .
C25 C29 C31 111.7(6) . .
C25 C29 C30 112.2(6) . .
C31 C29 C30 111.1(6) . .
C25 C29 H29 107.2 . .
C31 C29 H29 107.2 . .
C30 C29 H29 107.2 . .
C29 C30 H30A 109.5 . .
C29 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
C29 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
C29 C31 H31A 109.5 . .
C29 C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
C29 C31 H31C 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
C34 C32 C35 144(10) 6_565 6_565
C34 C32 C33 90(10) 6_565 .
C35 C32 C33 126(2) 6_565 .
C34 C32 C37 143(10) 6_565 .
C35 C32 C37 1(2) 6_565 .
C33 C32 C37 127(3) . .
C34 C32 C38 13(10) 6_565 .
C35 C32 C38 135(2) 6_565 .
C33 C32 C38 100(2) . .
C37 C32 C38 134(2) . .
C32 C33 C32 113(3) . 6_565
C32 C33 C34 4(3) . 6_565
C32 C33 C34 117.7(19) 6_565 6_565
C32 C33 C34 117.7(19) . .
C32 C33 C34 4(3) 6_565 .
C34 C33 C34 122(4) 6_565 .
C32 C34 C33 86(10) 6_565 .
C32 C34 C38 166(10) 6_565 6_565
C33 C34 C38 105(2) . 6_565
C32 C34 C35 34(10) 6_565 .
C33 C34 C35 119(3) . .
C38 C34 C35 137(2) 6_565 .
C32 C34 C37 35(10) 6_565 6_565
C33 C34 C37 120(2) . 6_565
C38 C34 C37 136(2) 6_565 6_565
C35 C34 C37 1(2) . 6_565
C37 C35 C32 163(10) 6_565 6_565
C37 C35 C36 78(10) 6_565 .
C32 C35 C36 119(3) 6_565 .
C37 C35 C34 160(10) 6_565 .
C32 C35 C34 2.5(19) 6_565 .
C36 C35 C34 121(3) . .
C37 C36 C37 124(4) . 6_565
C37 C36 C35 3(3) . 6_565
C37 C36 C35 120.9(18) 6_565 6_565
C37 C36 C35 120.9(18) . .
C37 C36 C35 3(3) 6_565 .
C35 C36 C35 118(4) 6_565 .
C35 C37 C36 98(10) 6_565 .
C35 C37 C32 16(10) 6_565 .
C36 C37 C32 114(3) . .
C35 C37 C34 19(10) 6_565 6_565
C36 C37 C34 117(2) . 6_565
C32 C37 C34 2.5(17) . 6_565
C34 C38 C32 1(2) 6_565 .
C40 C39 C40 172(3) . 6_565
C40 C39 C44 123(2) . .
C40 C39 C44 48.3(14) 6_565 .
C40 C39 C44 48.3(14) . 6_565
C40 C39 C44 123(2) 6_565 6_565
C44 C39 C44 75.1(19) . 6_565
C40 C39 C45 43.7(12) . 6_565
C40 C39 C45 145(2) 6_565 6_565
C44 C39 C45 167.1(17) . 6_565
C44 C39 C45 91.9(12) 6_565 6_565
C40 C39 C45 145(2) . .
C40 C39 C45 43.7(12) 6_565 .
C44 C39 C45 91.9(12) . .
C44 C39 C45 167.1(17) 6_565 .
C45 C39 C45 101(2) 6_565 .
C45 C40 C44 157(2) 6_565 6_565
C45 C40 C39 81.4(16) 6_565 .
C44 C40 C39 75.3(16) 6_565 .
C45 C40 C41 145(3) 6_565 .
C44 C40 C41 58.0(18) 6_565 .
C39 C40 C41 133(3) . .
C44 C41 C40 54.7(17) 6_565 .
C44 C41 C42 52.6(15) 6_565 .
C40 C41 C42 107(2) . .
C44 C42 C43 72.4(14) 6_565 .
C44 C42 C41 54.9(17) 6_565 .
C43 C42 C41 127(2) . .
C42 C43 C42 173(3) . 6_565
C42 C43 C44 48.4(12) . 6_565
C42 C43 C44 124.3(19) 6_565 6_565
C42 C43 C44 124.3(19) . .
C42 C43 C44 48.4(12) 6_565 .
C44 C43 C44 75.9(19) 6_565 .
C40 C44 C42 140(2) 6_565 6_565
C40 C44 C41 67.4(15) 6_565 6_565
C42 C44 C41 72.5(15) 6_565 6_565
C40 C44 C43 161(2) 6_565 .
C42 C44 C43 59.2(11) 6_565 .
C41 C44 C43 131.6(18) 6_565 .
C40 C44 C39 56.4(11) 6_565 .
C42 C44 C39 163(2) 6_565 .
C41 C44 C39 123.7(17) 6_565 .
C43 C44 C39 104.4(17) . .
C40 C44 C44 108.8(13) 6_565 6_565
C42 C44 C44 111.2(13) 6_565 6_565
C41 C44 C44 175.9(15) 6_565 6_565
C43 C44 C44 52.1(9) . 6_565
C39 C44 C44 52.4(9) . 6_565
C40 C45 C39 55.0(12) 6_565 .
C47 C46 C47 166(3) 6_565 .
C47 C46 C50 83.2(15) 6_565 .
C47 C46 C50 83.2(15) . .
C47 C46 C49 134(2) 6_565 5_767
C47 C46 C49 59.5(12) . 5_767
C50 C46 C49 142.7(11) . 5_767
C47 C46 C49 59.5(12) 6_565 .
C47 C46 C49 134(2) . .
C50 C46 C49 142.7(11) . .
C49 C46 C49 74(2) 5_767 .
C47 C46 C46 96.6(14) 6_565 5_767
C47 C46 C46 96.6(14) . 5_767
C50 C46 C46 176(3) . 5_767
C49 C46 C46 37.2(11) 5_767 5_767
C49 C46 C46 37.2(11) . 5_767
C46 C47 C49 66.4(12) . 5_767
C46 C47 C48 125(2) . .
C49 C47 C48 59.0(17) 5_767 .
C48 C48 C49 77.3(17) 2_757 5_767
C48 C48 C47 136(5) 2_757 .
C49 C48 C47 60.3(15) 5_767 .
C48 C49 C48 25(3) 6_565 5_767
C48 C49 C47 60.7(13) 6_565 6_565
C48 C49 C47 86(3) 5_767 6_565
C48 C49 C47 86(3) 6_565 5_767
C48 C49 C47 60.7(13) 5_767 5_767
C47 C49 C47 146(3) 6_565 5_767
C48 C49 C46 139(2) 6_565 5_767
C48 C49 C46 114.8(15) 5_767 5_767
C47 C49 C46 160(2) 6_565 5_767
C47 C49 C46 54.1(8) 5_767 5_767
C48 C49 C46 114.8(15) 6_565 .
C48 C49 C46 139(2) 5_767 .
C47 C49 C46 54.1(8) 6_565 .
C47 C49 C46 160(2) 5_767 .
C46 C49 C46 106(2) 5_767 .
C46 C50 C47 44.2(8) . 6_565
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Br1 Fe1 2.4356(9) .
Br2 Fe1 2.4600(12) .
Fe1 C1 2.110(7) .
Fe1 Br1 2.4356(9) 6_565
N1 C1 1.367(8) .
N1 C2 1.372(9) .
N1 C4 1.464(11) .
N2 C1 1.377(8) .
N2 C3 1.390(9) .
N2 C11 1.433(10) .
N3 C19 1.320(6) .
N3 C18 1.392(6) .
N3 C20 1.445(7) .
C2 C3 1.335(11) .
C2 H2 0.9400 .
C3 H3 0.9400 .
C4 C5 1.380(9) .
C4 C5 1.380(9) 6_565
C5 C6 1.418(8) .
C5 C8 1.508(11) .
C6 C7 1.337(9) .
C6 H6 0.9400 .
C7 C6 1.337(9) 6_565
C7 H7 0.9400 .
C8 C9 1.547(10) .
C8 C10 1.556(11) .
C8 H8 0.9900 .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C9 H9C 0.9700 .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C10 H10C 0.9700 .
C11 C12 1.389(8) 6_565
C11 C12 1.389(8) .
C12 C13 1.405(9) .
C12 C15 1.504(11) .
C13 C14 1.349(8) .
C13 H13 0.9400 .
C14 C13 1.349(8) 6_565
C14 H14 0.9400 .
C15 C16' 1.52(2) .
C15 C17' 1.524(15) .
C15 C16 1.53(2) .
C15 C17 1.554(15) .
C15 H15 0.989(10) .
C16 H16A 0.9700 .
C16 H16B 0.9700 .
C16 H16C 0.9700 .
C16' H16D 0.9700 .
C16' H16E 0.9700 .
C16' H16F 0.9700 .
C17 H17A 0.9700 .
C17 H17B 0.9700 .
C17 H17C 0.9700 .
C17' H17D 0.9700 .
C17' H17E 0.9700 .
C17' H17F 0.9700 .
C18 C18 1.344(11) 6_565
C18 H18 0.9400 .
C19 N3 1.320(6) 6_565
C19 H19 0.9400 .
C20 C25 1.393(8) .
C20 C21 1.399(8) .
C21 C22 1.401(10) .
C21 C26 1.492(10) .
C22 C23 1.380(10) .
C22 H22 0.9400 .
C23 C24 1.362(9) .
C23 H23 0.9400 .
C24 C25 1.400(9) .
C24 H24 0.9400 .
C25 C29 1.513(8) .
C26 C27' 1.508(15) .
C26 C28' 1.54(2) .
C26 C28 1.55(2) .
C26 C27 1.567(15) .
C26 H26 0.987(10) .
C27 H27A 0.9700 .
C27 H27B 0.9700 .
C27 H27C 0.9700 .
C27' H27D 0.9700 .
C27' H27E 0.9700 .
C27' H27F 0.9700 .
C28 H28A 0.9700 .
C28 H28B 0.9700 .
C28 H28C 0.9700 .
C28' H28D 0.9700 .
C28' H28E 0.9700 .
C28' H28F 0.9700 .
C29 C31 1.525(10) .
C29 C30 1.524(9) .
C29 H29 0.9900 .
C30 H30A 0.9700 .
C30 H30B 0.9700 .
C30 H30C 0.9700 .
C31 H31A 0.9700 .
C31 H31B 0.9700 .
C31 H31C 0.9700 .
C32 C34 0.11(6) 6_565
C32 C35 1.32(6) 6_565
C32 C33 1.357(18) .
C32 C37 1.396(19) .
C32 C38 1.53(2) .
C33 C32 1.357(18) 6_565
C33 C34 1.360(18) 6_565
C33 C34 1.360(18) .
C34 C32 0.11(6) 6_565
C34 C38 1.43(5) 6_565
C34 C35 1.408(18) .
C34 C37 1.48(6) 6_565
C35 C37 0.08(7) 6_565
C35 C32 1.32(6) 6_565
C35 C36 1.384(18) .
C36 C37 1.370(18) .
C36 C37 1.370(18) 6_565
C36 C35 1.384(18) 6_565
C37 C35 0.08(7) 6_565
C37 C34 1.48(6) 6_565
C38 C34 1.43(5) 6_565
C39 C40 1.259(16) .
C39 C40 1.259(16) 6_565
C39 C44 1.463(16) .
C39 C44 1.463(16) 6_565
C39 C45 1.521(16) 6_565
C39 C45 1.521(16) .
C40 C45 1.06(3) 6_565
C40 C44 1.13(3) 6_565
C40 C41 1.277(17) .
C41 C44 1.17(3) 6_565
C41 C42 1.367(17) .
C42 C44 1.14(3) 6_565
C42 C43 1.306(16) .
C43 C42 1.306(16) 6_565
C43 C44 1.451(17) 6_565
C43 C44 1.451(16) .
C44 C40 1.13(3) 6_565
C44 C42 1.14(3) 6_565
C44 C41 1.17(3) 6_565
C44 C44 1.78(4) 6_565
C45 C40 1.06(3) 6_565
C46 C47 1.306(16) 6_565
C46 C47 1.306(16) .
C46 C50 1.49(2) .
C46 C49 1.476(13) 5_767
C46 C49 1.476(13) .
C46 C46 2.35(4) 5_767
C47 C49 1.39(2) 5_767
C47 C48 1.39(2) .
C48 C48 0.60(8) 2_757
C48 C49 1.37(3) 5_767
C49 C48 1.37(3) 6_565
C49 C48 1.37(3) 5_767
C49 C47 1.39(2) 6_565
C49 C47 1.39(2) 5_767
C49 C46 1.476(13) 5_767
C50 C47 1.86(3) 6_565
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
C2 N1 C1 N2 0.000(1) . .
C4 N1 C1 N2 180.000(2) . .
C2 N1 C1 Fe1 180.000(2) . .
C4 N1 C1 Fe1 0.000(3) . .
C3 N2 C1 N1 0.000(1) . .
C11 N2 C1 N1 180.000(3) . .
C3 N2 C1 Fe1 180.000(2) . .
C11 N2 C1 Fe1 0.000(2) . .
Br1 Fe1 C1 N1 62.94(6) . .
Br1 Fe1 C1 N1 -62.94(6) 6_565 .
Br2 Fe1 C1 N1 180.000(2) . .
Br1 Fe1 C1 N2 -117.06(6) . .
Br1 Fe1 C1 N2 117.06(6) 6_565 .
Br2 Fe1 C1 N2 0.000(2) . .
C1 N1 C2 C3 0.000(3) . .
C4 N1 C2 C3 180.000(3) . .
N1 C2 C3 N2 0.000(2) . .
C1 N2 C3 C2 0.000(2) . .
C11 N2 C3 C2 180.000(3) . .
C1 N1 C4 C5 -92.8(7) . .
C2 N1 C4 C5 87.2(7) . .
C1 N1 C4 C5 92.8(7) . 6_565
C2 N1 C4 C5 -87.2(7) . 6_565
C5 C4 C5 C6 0.5(13) 6_565 .
N1 C4 C5 C6 -173.5(6) . .
C5 C4 C5 C8 179.7(5) 6_565 .
N1 C4 C5 C8 5.7(11) . .
C4 C5 C6 C7 1.3(10) . .
C8 C5 C6 C7 -177.9(7) . .
C5 C6 C7 C6 -3.3(13) . 6_565
C4 C5 C8 C9 -89.7(9) . .
C6 C5 C8 C9 89.5(8) . .
C4 C5 C8 C10 146.7(7) . .
C6 C5 C8 C10 -34.1(9) . .
C1 N2 C11 C12 -91.1(7) . 6_565
C3 N2 C11 C12 88.9(7) . 6_565
C1 N2 C11 C12 91.1(7) . .
C3 N2 C11 C12 -88.9(7) . .
C12 C11 C12 C13 -1.9(13) 6_565 .
N2 C11 C12 C13 175.7(6) . .
C12 C11 C12 C15 176.2(6) 6_565 .
N2 C11 C12 C15 -6.2(11) . .
C11 C12 C13 C14 0.2(10) . .
C15 C12 C13 C14 -177.9(7) . .
C12 C13 C14 C13 1.4(13) . 6_565
C11 C12 C15 C16' 105.3(11) . .
C13 C12 C15 C16' -76.7(12) . .
C11 C12 C15 C17' -132.5(12) . .
C13 C12 C15 C17' 45.5(14) . .
C11 C12 C15 C16 86.1(12) . .
C13 C12 C15 C16 -95.9(11) . .
C11 C12 C15 C17 -149.6(11) . .
C13 C12 C15 C17 28.4(12) . .
C19 N3 C18 C18 0.2(5) . 6_565
C20 N3 C18 C18 -176.7(4) . 6_565
C18 N3 C19 N3 -0.3(8) . 6_565
C20 N3 C19 N3 176.6(4) . 6_565
C19 N3 C20 C25 93.5(7) . .
C18 N3 C20 C25 -90.1(7) . .
C19 N3 C20 C21 -86.2(7) . .
C18 N3 C20 C21 90.1(6) . .
C25 C20 C21 C22 0.2(9) . .
N3 C20 C21 C22 180.0(5) . .
C25 C20 C21 C26 178.3(6) . .
N3 C20 C21 C26 -1.9(8) . .
C20 C21 C22 C23 -1.9(9) . .
C26 C21 C22 C23 -179.9(6) . .
C21 C22 C23 C24 2.6(11) . .
C22 C23 C24 C25 -1.5(11) . .
C21 C20 C25 C24 0.7(9) . .
N3 C20 C25 C24 -179.0(5) . .
C21 C20 C25 C29 179.4(6) . .
N3 C20 C25 C29 -0.4(8) . .
C23 C24 C25 C20 -0.1(10) . .
C23 C24 C25 C29 -178.8(7) . .
C20 C21 C26 C27' -94.7(12) . .
C22 C21 C26 C27' 83.2(12) . .
C20 C21 C26 C28' 140.7(9) . .
C22 C21 C26 C28' -41.3(11) . .
C20 C21 C26 C28 118.3(10) . .
C22 C21 C26 C28 -63.8(11) . .
C20 C21 C26 C27 -117.5(10) . .
C22 C21 C26 C27 60.4(11) . .
C20 C25 C29 C31 -95.3(7) . .
C24 C25 C29 C31 83.3(8) . .
C20 C25 C29 C30 139.2(6) . .
C24 C25 C29 C30 -42.2(8) . .
C34 C32 C33 C32 173(39) 6_565 6_565
C35 C32 C33 C32 2(8) 6_565 6_565
C37 C32 C33 C32 2(5) . 6_565
C38 C32 C33 C32 -178.9(18) . 6_565
C35 C32 C33 C34 -171(47) 6_565 6_565
C37 C32 C33 C34 -171(43) . 6_565
C38 C32 C33 C34 8(41) . 6_565
C34 C32 C33 C34 172(43) 6_565 .
C35 C32 C33 C34 1(5) 6_565 .
C37 C32 C33 C34 1(3) . .
C38 C32 C33 C34 -180(2) . .
C32 C33 C34 C32 7(41) . 6_565
C34 C33 C34 C32 8(44) 6_565 6_565
C32 C33 C34 C38 178(4) . 6_565
C32 C33 C34 C38 171(44) 6_565 6_565
C34 C33 C34 C38 179.1(13) 6_565 6_565
C32 C33 C34 C35 -1(2) . .
C32 C33 C34 C35 -8(41) 6_565 .
C34 C33 C34 C35 0(4) 6_565 .
C32 C33 C34 C37 -1(4) . 6_565
C32 C33 C34 C37 -8(38) 6_565 6_565
C34 C33 C34 C37 0(7) 6_565 6_565
C32 C34 C35 C37 173(100) 6_565 6_565
C33 C34 C35 C37 -173(100) . 6_565
C38 C34 C35 C37 8(100) 6_565 6_565
C33 C34 C35 C32 14(70) . 6_565
C38 C34 C35 C32 -164(75) 6_565 6_565
C37 C34 C35 C32 -173(100) 6_565 6_565
C32 C34 C35 C36 -19(70) 6_565 .
C33 C34 C35 C36 -5(5) . .
C38 C34 C35 C36 176(5) 6_565 .
C37 C34 C35 C36 168(100) 6_565 .
C37 C35 C36 C37 -173(91) 6_565 .
C32 C35 C36 C37 10(5) 6_565 .
C34 C35 C36 C37 11(4) . .
C32 C35 C36 C37 -177(95) 6_565 6_565
C34 C35 C36 C37 -176(93) . 6_565
C37 C35 C36 C35 -174(86) 6_565 6_565
C32 C35 C36 C35 9(10) 6_565 6_565
C34 C35 C36 C35 10(8) . 6_565
C37 C36 C37 C35 -7(94) 6_565 6_565
C35 C36 C37 C35 -6(88) . 6_565
C37 C36 C37 C32 -10(8) 6_565 .
C35 C36 C37 C32 -3(87) 6_565 .
C35 C36 C37 C32 -9(3) . .
C37 C36 C37 C34 -11(10) 6_565 6_565
C35 C36 C37 C34 -4(85) 6_565 6_565
C35 C36 C37 C34 -10(5) . 6_565
C34 C32 C37 C35 -172(100) 6_565 6_565
C33 C32 C37 C35 -7(100) . 6_565
C38 C32 C37 C35 175(100) . 6_565
C34 C32 C37 C36 -161(68) 6_565 .
C35 C32 C37 C36 10(100) 6_565 .
C33 C32 C37 C36 3(5) . .
C38 C32 C37 C36 -175(4) . .
C35 C32 C37 C34 172(100) 6_565 6_565
C33 C32 C37 C34 165(68) . 6_565
C38 C32 C37 C34 -14(65) . 6_565
C35 C32 C38 C34 140(100) 6_565 6_565
C33 C32 C38 C34 -39(100) . 6_565
C37 C32 C38 C34 140(100) . 6_565
C40 C39 C40 C45 177(12) 6_565 6_565
C44 C39 C40 C45 180(2) . 6_565
C44 C39 C40 C45 -180(3) 6_565 6_565
C45 C39 C40 C45 1(2) . 6_565
C40 C39 C40 C44 -4(13) 6_565 6_565
C44 C39 C40 C44 -0.4(14) . 6_565
C45 C39 C40 C44 180(3) 6_565 6_565
C45 C39 C40 C44 -179(3) . 6_565
C40 C39 C40 C41 -2(13) 6_565 .
C44 C39 C40 C41 1(2) . .
C44 C39 C40 C41 1.4(17) 6_565 .
C45 C39 C40 C41 -179(3) 6_565 .
C45 C39 C40 C41 -178(2) . .
C45 C40 C41 C44 -179(4) 6_565 6_565
C39 C40 C41 C44 -2(2) . 6_565
C45 C40 C41 C42 -177(4) 6_565 .
C44 C40 C41 C42 2(2) 6_565 .
C39 C40 C41 C42 1(2) . .
C40 C41 C42 C44 -2(2) . 6_565
C44 C41 C42 C43 2(3) 6_565 .
C40 C41 C42 C43 0(3) . .
C44 C42 C43 C42 -5(22) 6_565 6_565
C41 C42 C43 C42 -7(24) . 6_565
C41 C42 C43 C44 -2(2) . 6_565
C44 C42 C43 C44 0(2) 6_565 .
C41 C42 C43 C44 -3(4) . .
C42 C43 C44 C40 13(9) . 6_565
C42 C43 C44 C40 -168(9) 6_565 6_565
C44 C43 C44 C40 12(9) 6_565 6_565
C42 C43 C44 C42 -179(3) . 6_565
C44 C43 C44 C42 -179.6(18) 6_565 6_565
C42 C43 C44 C41 178(3) . 6_565
C42 C43 C44 C41 -3(3) 6_565 6_565
C44 C43 C44 C41 178(2) 6_565 6_565
C42 C43 C44 C39 4(3) . .
C42 C43 C44 C39 -177(3) 6_565 .
C44 C43 C44 C39 3(2) 6_565 .
C42 C43 C44 C44 0.4(16) . 6_565
C42 C43 C44 C44 179.6(18) 6_565 6_565
C40 C39 C44 C40 -179(2) . 6_565
C44 C39 C44 C40 -179.7(12) 6_565 6_565
C45 C39 C44 C40 -179(100) 6_565 6_565
C45 C39 C44 C40 0.1(19) . 6_565
C40 C39 C44 C42 -12(10) . 6_565
C40 C39 C44 C42 168(10) 6_565 6_565
C44 C39 C44 C42 -12(10) 6_565 6_565
C45 C39 C44 C42 -11(15) 6_565 6_565
C45 C39 C44 C42 168(9) . 6_565
C40 C39 C44 C41 -178(3) . 6_565
C40 C39 C44 C41 1.3(16) 6_565 6_565
C44 C39 C44 C41 -178(2) 6_565 6_565
C45 C39 C44 C41 -177(7) 6_565 6_565
C45 C39 C44 C41 1(3) . 6_565
C40 C39 C44 C43 -3(2) . .
C40 C39 C44 C43 176(3) 6_565 .
C44 C39 C44 C43 -3(2) 6_565 .
C45 C39 C44 C43 -2(9) 6_565 .
C45 C39 C44 C43 176.5(18) . .
C40 C39 C44 C44 0.3(11) . 6_565
C40 C39 C44 C44 179.7(12) 6_565 6_565
C45 C39 C44 C44 1(7) 6_565 6_565
C45 C39 C44 C44 179.7(16) . 6_565
C40 C39 C45 C40 179(3) . 6_565
C44 C39 C45 C40 0(2) . 6_565
C44 C39 C45 C40 1(8) 6_565 6_565
C45 C39 C45 C40 179.6(13) 6_565 6_565
C47 C46 C47 C49 160(11) 6_565 5_767
C50 C46 C47 C49 178(3) . 5_767
C49 C46 C47 C49 4(2) . 5_767
C46 C46 C47 C49 1.8(11) 5_767 5_767
C47 C46 C47 C48 160(10) 6_565 .
C50 C46 C47 C48 178(6) . .
C49 C46 C47 C48 0(5) 5_767 .
C49 C46 C47 C48 4(6) . .
C46 C46 C47 C48 2(5) 5_767 .
C46 C47 C48 C48 17(27) . 2_757
C49 C47 C48 C48 17(22) 5_767 2_757
C46 C47 C48 C49 0(5) . 5_767
C47 C46 C49 C48 0(4) 6_565 6_565
C47 C46 C49 C48 173(4) . 6_565
C50 C46 C49 C48 3(7) . 6_565
C49 C46 C49 C48 177(4) 5_767 6_565
C46 C46 C49 C48 177(4) 5_767 6_565
C47 C46 C49 C48 7(5) 6_565 5_767
C47 C46 C49 C48 -179(6) . 5_767
C50 C46 C49 C48 10(7) . 5_767
C49 C46 C49 C48 -176(5) 5_767 5_767
C46 C46 C49 C48 -176(5) 5_767 5_767
C47 C46 C49 C47 173(4) . 6_565
C50 C46 C49 C47 3(5) . 6_565
C49 C46 C49 C47 177.0(18) 5_767 6_565
C46 C46 C49 C47 177.0(18) 5_767 6_565
C47 C46 C49 C47 176(2) 6_565 5_767
C47 C46 C49 C47 -10(6) . 5_767
C50 C46 C49 C47 179(6) . 5_767
C49 C46 C49 C47 -7(4) 5_767 5_767
C46 C46 C49 C47 -7(4) 5_767 5_767
C47 C46 C49 C46 -177.0(18) 6_565 5_767
C47 C46 C49 C46 -4(2) . 5_767
C50 C46 C49 C46 -174(6) . 5_767
C49 C46 C49 C46 0.000(5) 5_767 5_767
C47 C46 C50 C47 -176(3) . 6_565
C49 C46 C50 C47 -173(5) 5_767 6_565
C49 C46 C50 C47 -3(5) . 6_565
C46 C46 C50 C47 -87.8(16) 5_767 6_565
