#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/88/4308842.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_4308842
loop_
_publ_author_name
'Wei Zhao'
'You Song'
'Taka-aki Okamura'
'Jian Fan'
'Wei-Yin Sun'
'Norikazu Ueyama'
_publ_section_title
;
Syntheses, Crystal Structures, and Magnetic Properties of Novel
Manganese(II) Complexes with Flexible Tripodal Ligand
1,3,5-Tris(imidazol-1-ylmethyl)-2,4,6-trimethylbenzene
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3330
_journal_page_last               3336
_journal_paper_doi               10.1021/ic048816e
_journal_volume                  44
_journal_year                    2005
_chemical_formula_moiety         'C21 H27 N12 Mn O1.50 '
_chemical_formula_sum            'C21 H27 Mn N12 O1.5'
_chemical_formula_weight         526.49
_chemical_name_systematic
; 
[Mn(titmb)(N3)2]-1.5(H2O) 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             'Sat Aug 30 21:53:31 2003'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 95.87(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   20.956(13)
_cell_length_b                   9.884(6)
_cell_length_c                   24.318(14)
_cell_measurement_reflns_used    14697
_cell_measurement_temperature    200
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.3
_cell_volume                     5011(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      200
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID Imaging Plate'
_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  0.0553
_diffrn_reflns_av_sigmaI/netI    0.0693
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            22564
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.33
_exptl_absorpt_coefficient_mu    0.569
_exptl_absorpt_correction_T_max  0.918
_exptl_absorpt_correction_T_min  0.497
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Higashi, 1995)'
_exptl_crystal_colour            pale-yellow
_exptl_crystal_density_diffrn    1.396
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2192
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.654
_refine_diff_density_min         -0.328
_refine_diff_density_rms         0.061
_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     327
_refine_ls_number_reflns         5718
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.864
_refine_ls_R_factor_all          0.0775
_refine_ls_R_factor_gt           0.0442
_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)+(0.0616P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1005
_refine_ls_wR_factor_ref         0.1080
_reflns_number_gt                3523
_reflns_number_total             5718
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ic048816esi20040826_044754_1.cif
_cod_data_source_block           1
_cod_original_formula_sum        'C21 H27 Mn N12 O1.50'
_cod_database_code               4308842
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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
Mn1 Mn 0.5000 0.5000 0.0000 0.02837(14) Uani 1 2 d S . .
Mn2 Mn 0.7500 0.2500 0.0000 0.02829(14) Uani 1 2 d S . .
O1 O 0.0000 0.4454(4) 0.2500 0.1083(15) Uani 1 2 d S . .
H25 H 0.0360 0.3960 0.2488 0.130 Uiso 1 1 d . . .
O2 O 0.08536(13) 0.1493(3) 0.24296(13) 0.1012(10) Uani 1 1 d . . .
H26 H 0.0758 0.2517 0.2433 0.121 Uiso 1 1 d . . .
H27 H 0.0421 0.1155 0.2140 0.121 Uiso 1 1 d . . .
N1 N 0.47901(11) 0.6698(2) 0.05857(9) 0.0425(6) Uani 1 1 d . . .
N2 N 0.48414(11) 0.6999(3) 0.10485(11) 0.0601(8) Uani 1 1 d . . .
N3 N 0.48909(17) 0.7346(6) 0.15200(14) 0.1309(19) Uani 1 1 d . . .
N4 N 0.67986(10) 0.4155(2) -0.02225(9) 0.0385(5) Uani 1 1 d . . .
N5 N 0.64136(9) 0.4603(2) 0.00493(8) 0.0298(5) Uani 1 1 d . . .
N6 N 0.60312(10) 0.5077(2) 0.03278(8) 0.0369(5) Uani 1 1 d . . .
N11 N 0.51778(10) 0.6554(2) -0.06622(8) 0.0346(5) Uani 1 1 d . . .
N12 N 0.56702(9) 0.7977(2) -0.11977(8) 0.0316(5) Uani 1 1 d . . .
N31 N 0.74171(10) 0.3717(2) 0.17688(8) 0.0323(5) Uani 1 1 d . . .
N32 N 0.75638(10) 0.2953(2) 0.09266(8) 0.0334(5) Uani 1 1 d . . .
N51 N 0.64679(9) -0.0898(2) 0.06222(8) 0.0291(5) Uani 1 1 d . . .
N52 N 0.67248(10) 0.0937(2) 0.01583(8) 0.0327(5) Uani 1 1 d . . .
C1 C 0.67336(12) 0.7786(2) -0.16026(9) 0.0302(5) Uani 1 1 d . . .
C2 C 0.66719(12) 0.7052(3) -0.21104(10) 0.0313(6) Uani 1 1 d . . .
C3 C 0.71974(12) 0.6241(2) -0.22451(9) 0.0291(5) Uani 1 1 d . . .
C4 C 0.77729(11) 0.6177(2) -0.18886(9) 0.0295(5) Uani 1 1 d . . .
C5 C 0.78351(11) 0.6970(2) -0.13994(9) 0.0273(5) Uani 1 1 d . . .
C6 C 0.73057(12) 0.7716(2) -0.12413(9) 0.0286(5) Uani 1 1 d . . .
C11 C 0.61879(12) 0.8702(3) -0.14566(11) 0.0355(6) Uani 1 1 d . . .
H1 H 0.6368 0.9413 -0.1199 0.043 Uiso 1 1 calc R . .
H2 H 0.5997 0.9155 -0.1797 0.043 Uiso 1 1 calc R . .
C12 C 0.57214(12) 0.6832(3) -0.08875(10) 0.0342(6) Uani 1 1 d . . .
H3 H 0.6098 0.6292 -0.0836 0.041 Uiso 1 1 calc R . .
C13 C 0.47651(13) 0.7596(3) -0.08401(11) 0.0419(6) Uani 1 1 d . . .
H4 H 0.4336 0.7683 -0.0751 0.050 Uiso 1 1 calc R . .
C14 C 0.50615(12) 0.8478(3) -0.11607(11) 0.0419(7) Uani 1 1 d . . .
H5 H 0.4884 0.9282 -0.1327 0.050 Uiso 1 1 calc R . .
C21 C 0.60469(13) 0.7098(3) -0.24910(11) 0.0446(7) Uani 1 1 d . . .
H6 H 0.5845 0.6203 -0.2503 0.054 Uiso 1 1 calc R . .
H7 H 0.6138 0.7358 -0.2864 0.054 Uiso 1 1 calc R . .
H8 H 0.5757 0.7763 -0.2351 0.054 Uiso 1 1 calc R . .
C31 C 0.71436(13) 0.5470(3) -0.27933(9) 0.0343(6) Uani 1 1 d . . .
H9 H 0.7377 0.4601 -0.2743 0.041 Uiso 1 1 calc R . .
H10 H 0.6687 0.5268 -0.2910 0.041 Uiso 1 1 calc R . .
C32 C 0.71778(12) 0.3646(3) 0.12298(9) 0.0324(6) Uani 1 1 d . . .
H11 H 0.6783 0.4042 0.1085 0.039 Uiso 1 1 calc R . .
C33 C 0.80769(13) 0.2557(3) 0.12950(10) 0.0392(6) Uani 1 1 d . . .
H12 H 0.8435 0.2048 0.1201 0.047 Uiso 1 1 calc R . .
C34 C 0.79933(13) 0.3007(3) 0.18160(11) 0.0437(7) Uani 1 1 d . . .
H13 H 0.8273 0.2863 0.2144 0.052 Uiso 1 1 calc R . .
C41 C 0.83200(13) 0.5233(3) -0.20037(11) 0.0437(7) Uani 1 1 d . . .
H14 H 0.8186 0.4676 -0.2328 0.052 Uiso 1 1 calc R . .
H15 H 0.8429 0.4647 -0.1683 0.052 Uiso 1 1 calc R . .
H16 H 0.8696 0.5771 -0.2074 0.052 Uiso 1 1 calc R . .
C51 C 0.84805(11) 0.7002(3) -0.10393(10) 0.0320(6) Uani 1 1 d . . .
H17 H 0.8833 0.6912 -0.1279 0.038 Uiso 1 1 calc R . .
H18 H 0.8530 0.7885 -0.0848 0.038 Uiso 1 1 calc R . .
C52 C 0.69025(12) 0.0079(3) 0.05690(9) 0.0332(6) Uani 1 1 d . . .
H19 H 0.7295 0.0152 0.0800 0.040 Uiso 1 1 calc R . .
C53 C 0.61334(12) 0.0465(3) -0.00630(10) 0.0353(6) Uani 1 1 d . . .
H20 H 0.5879 0.0869 -0.0365 0.042 Uiso 1 1 calc R . .
C54 C 0.59638(12) -0.0664(3) 0.02119(10) 0.0344(6) Uani 1 1 d . . .
H21 H 0.5583 -0.1181 0.0139 0.041 Uiso 1 1 calc R . .
C61 C 0.73391(13) 0.8375(3) -0.06726(10) 0.0371(6) Uani 1 1 d . . .
H22 H 0.7349 0.9361 -0.0713 0.044 Uiso 1 1 calc R . .
H23 H 0.7728 0.8074 -0.0448 0.044 Uiso 1 1 calc R . .
H24 H 0.6962 0.8114 -0.0490 0.044 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
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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
N6 Mn1 N6 180.0 5_665 . ?
N6 Mn1 N1 89.61(9) 5_665 5_665 ?
N6 Mn1 N1 90.39(9) . 5_665 ?
N6 Mn1 N1 90.39(9) 5_665 . ?
N6 Mn1 N1 89.61(9) . . ?
N1 Mn1 N1 180.0 5_665 . ?
N6 Mn1 N11 89.59(8) 5_665 . ?
N6 Mn1 N11 90.41(8) . . ?
N1 Mn1 N11 89.94(9) 5_665 . ?
N1 Mn1 N11 90.06(9) . . ?
N6 Mn1 N11 90.41(8) 5_665 5_665 ?
N6 Mn1 N11 89.60(8) . 5_665 ?
N1 Mn1 N11 90.06(9) 5_665 5_665 ?
N1 Mn1 N11 89.94(9) . 5_665 ?
N11 Mn1 N11 180.0 . 5_665 ?
N4 Mn2 N4 180.0 7_655 . ?
N4 Mn2 N32 93.79(8) 7_655 7_655 ?
N4 Mn2 N32 86.21(8) . 7_655 ?
N4 Mn2 N32 86.21(8) 7_655 . ?
N4 Mn2 N32 93.79(8) . . ?
N32 Mn2 N32 179.999(19) 7_655 . ?
N4 Mn2 N52 85.75(9) 7_655 . ?
N4 Mn2 N52 94.24(9) . . ?
N32 Mn2 N52 93.56(8) 7_655 . ?
N32 Mn2 N52 86.44(8) . . ?
N4 Mn2 N52 94.25(9) 7_655 7_655 ?
N4 Mn2 N52 85.76(9) . 7_655 ?
N32 Mn2 N52 86.44(8) 7_655 7_655 ?
N32 Mn2 N52 93.56(8) . 7_655 ?
N52 Mn2 N52 180.0 . 7_655 ?
H26 O2 H27 98.6 . . ?
N2 N1 Mn1 142.5(2) . . ?
N1 N2 N3 178.1(4) . . ?
N5 N4 Mn2 127.69(18) . . ?
N4 N5 N6 178.8(3) . . ?
N5 N6 Mn1 117.74(16) . . ?
C12 N11 C13 104.4(2) . . ?
C12 N11 Mn1 129.23(17) . . ?
C13 N11 Mn1 125.36(16) . . ?
C12 N12 C14 106.5(2) . . ?
C12 N12 C11 127.9(2) . . ?
C14 N12 C11 124.9(2) . . ?
C32 N31 C34 106.6(2) . . ?
C32 N31 C31 125.8(2) . 6_566 ?
C34 N31 C31 127.3(2) . 6_566 ?
C32 N32 C33 105.2(2) . . ?
C32 N32 Mn2 131.72(17) . . ?
C33 N32 Mn2 123.05(16) . . ?
C52 N51 C54 106.4(2) . . ?
C52 N51 C51 126.2(2) . 7_655 ?
C54 N51 C51 127.3(2) . 7_655 ?
C52 N52 C53 104.4(2) . . ?
C52 N52 Mn2 113.82(16) . . ?
C53 N52 Mn2 141.44(17) . . ?
C6 C1 C2 120.6(2) . . ?
C6 C1 C11 119.5(2) . . ?
C2 C1 C11 119.9(2) . . ?
C1 C2 C3 118.7(2) . . ?
C1 C2 C21 120.4(2) . . ?
C3 C2 C21 120.8(2) . . ?
C4 C3 C2 120.9(2) . . ?
C4 C3 C31 119.7(2) . . ?
C2 C3 C31 119.3(2) . . ?
C3 C4 C5 119.3(2) . . ?
C3 C4 C41 121.6(2) . . ?
C5 C4 C41 119.0(2) . . ?
C6 C5 C4 120.5(2) . . ?
C6 C5 C51 120.2(2) . . ?
C4 C5 C51 119.3(2) . . ?
C1 C6 C5 119.6(2) . . ?
C1 C6 C61 120.0(2) . . ?
C5 C6 C61 120.3(2) . . ?
N12 C11 C1 114.1(2) . . ?
N12 C11 H1 108.7 . . ?
C1 C11 H1 108.7 . . ?
N12 C11 H2 108.7 . . ?
C1 C11 H2 108.7 . . ?
H1 C11 H2 107.6 . . ?
N11 C12 N12 112.1(2) . . ?
N11 C12 H3 124.0 . . ?
N12 C12 H3 124.0 . . ?
C14 C13 N11 110.4(2) . . ?
C14 C13 H4 124.8 . . ?
N11 C13 H4 124.8 . . ?
C13 C14 N12 106.7(2) . . ?
C13 C14 H5 126.7 . . ?
N12 C14 H5 126.7 . . ?
C2 C21 H6 109.5 . . ?
C2 C21 H7 109.5 . . ?
H6 C21 H7 109.5 . . ?
C2 C21 H8 109.5 . . ?
H6 C21 H8 109.5 . . ?
H7 C21 H8 109.5 . . ?
N31 C31 C3 110.7(2) 6_565 . ?
N31 C31 H9 109.5 6_565 . ?
C3 C31 H9 109.5 . . ?
N31 C31 H10 109.5 6_565 . ?
C3 C31 H10 109.5 . . ?
H9 C31 H10 108.1 . . ?
N32 C32 N31 112.0(2) . . ?
N32 C32 H11 124.0 . . ?
N31 C32 H11 124.0 . . ?
C34 C33 N32 110.0(2) . . ?
C34 C33 H12 125.0 . . ?
N32 C33 H12 125.0 . . ?
C33 C34 N31 106.2(2) . . ?
C33 C34 H13 126.9 . . ?
N31 C34 H13 126.9 . . ?
C4 C41 H14 109.5 . . ?
C4 C41 H15 109.5 . . ?
H14 C41 H15 109.5 . . ?
C4 C41 H16 109.5 . . ?
H14 C41 H16 109.5 . . ?
H15 C41 H16 109.5 . . ?
N51 C51 C5 111.90(19) 7_655 . ?
N51 C51 H17 109.2 7_655 . ?
C5 C51 H17 109.2 . . ?
N51 C51 H18 109.2 7_655 . ?
C5 C51 H18 109.2 . . ?
H17 C51 H18 107.9 . . ?
N52 C52 N51 112.9(2) . . ?
N52 C52 H19 123.6 . . ?
N51 C52 H19 123.6 . . ?
C54 C53 N52 110.7(2) . . ?
C54 C53 H20 124.7 . . ?
N52 C53 H20 124.7 . . ?
C53 C54 N51 105.6(2) . . ?
C53 C54 H21 127.2 . . ?
N51 C54 H21 127.2 . . ?
C6 C61 H22 109.5 . . ?
C6 C61 H23 109.5 . . ?
H22 C61 H23 109.5 . . ?
C6 C61 H24 109.5 . . ?
H22 C61 H24 109.5 . . ?
H23 C61 H24 109.5 . . ?
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
Mn1 N6 2.227(2) 5_665 ?
Mn1 N6 2.227(2) . ?
Mn1 N1 2.273(2) 5_665 ?
Mn1 N1 2.273(2) . ?
Mn1 N11 2.283(2) . ?
Mn1 N11 2.283(2) 5_665 ?
Mn2 N4 2.228(2) 7_655 ?
Mn2 N4 2.228(2) . ?
Mn2 N32 2.288(2) 7_655 ?
Mn2 N32 2.288(2) . ?
Mn2 N52 2.303(2) . ?
Mn2 N52 2.303(2) 7_655 ?
O1 H25 0.9013 . ?
O2 H26 1.0317 . ?
O2 H27 1.1398 . ?
N1 N2 1.159(3) . ?
N2 N3 1.191(4) . ?
N4 N5 1.180(3) . ?
N5 N6 1.196(3) . ?
N11 C12 1.342(3) . ?
N11 C13 1.386(3) . ?
N12 C12 1.358(3) . ?
N12 C14 1.380(3) . ?
N12 C11 1.492(3) . ?
N31 C32 1.356(3) . ?
N31 C34 1.391(3) . ?
N31 C31 1.494(3) 6_566 ?
N32 C32 1.338(3) . ?
N32 C33 1.384(3) . ?
N51 C52 1.343(3) . ?
N51 C54 1.396(3) . ?
N51 C51 1.486(3) 7_655 ?
N52 C52 1.333(3) . ?
N52 C53 1.381(3) . ?
C1 C6 1.414(4) . ?
C1 C2 1.427(3) . ?
C1 C11 1.528(3) . ?
C2 C3 1.427(3) . ?
C2 C21 1.525(4) . ?
C3 C4 1.413(3) . ?
C3 C31 1.529(3) . ?
C4 C5 1.419(3) . ?
C4 C41 1.526(3) . ?
C5 C6 1.417(3) . ?
C5 C51 1.535(3) . ?
C6 C61 1.524(3) . ?
C11 H1 0.9900 . ?
C11 H2 0.9900 . ?
C12 H3 0.9500 . ?
C13 C14 1.361(4) . ?
C13 H4 0.9500 . ?
C14 H5 0.9500 . ?
C21 H6 0.9800 . ?
C21 H7 0.9800 . ?
C21 H8 0.9800 . ?
C31 N31 1.494(3) 6_565 ?
C31 H9 0.9900 . ?
C31 H10 0.9900 . ?
C32 H11 0.9500 . ?
C33 C34 1.371(3) . ?
C33 H12 0.9500 . ?
C34 H13 0.9500 . ?
C41 H14 0.9800 . ?
C41 H15 0.9800 . ?
C41 H16 0.9800 . ?
C51 N51 1.486(3) 7_655 ?
C51 H17 0.9900 . ?
C51 H18 0.9900 . ?
C52 H19 0.9500 . ?
C53 C54 1.366(4) . ?
C53 H20 0.9500 . ?
C54 H21 0.9500 . ?
C61 H22 0.9800 . ?
C61 H23 0.9800 . ?
C61 H24 0.9800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N6 Mn1 N1 N2 124.1(4) 5_665 . . . ?
N6 Mn1 N1 N2 -55.9(4) . . . . ?
N1 Mn1 N1 N2 -33(24) 5_665 . . . ?
N11 Mn1 N1 N2 -146.3(4) . . . . ?
N11 Mn1 N1 N2 33.7(4) 5_665 . . . ?
Mn1 N1 N2 N3 164(10) . . . . ?
N4 Mn2 N4 N5 -5(9) 7_655 . . . ?
N32 Mn2 N4 N5 151.0(2) 7_655 . . . ?
N32 Mn2 N4 N5 -28.9(2) . . . . ?
N52 Mn2 N4 N5 57.8(2) . . . . ?
N52 Mn2 N4 N5 -122.2(2) 7_655 . . . ?
Mn2 N4 N5 N6 97(12) . . . . ?
N4 N5 N6 Mn1 142(12) . . . . ?
N6 Mn1 N6 N5 -68(16) 5_665 . . . ?
N1 Mn1 N6 N5 20.2(2) 5_665 . . . ?
N1 Mn1 N6 N5 -159.8(2) . . . . ?
N11 Mn1 N6 N5 -69.8(2) . . . . ?
N11 Mn1 N6 N5 110.2(2) 5_665 . . . ?
N6 Mn1 N11 C12 -154.4(2) 5_665 . . . ?
N6 Mn1 N11 C12 25.6(2) . . . . ?
N1 Mn1 N11 C12 -64.8(2) 5_665 . . . ?
N1 Mn1 N11 C12 115.2(2) . . . . ?
N11 Mn1 N11 C12 163(8) 5_665 . . . ?
N6 Mn1 N11 C13 39.0(2) 5_665 . . . ?
N6 Mn1 N11 C13 -141.0(2) . . . . ?
N1 Mn1 N11 C13 128.6(2) 5_665 . . . ?
N1 Mn1 N11 C13 -51.4(2) . . . . ?
N11 Mn1 N11 C13 -3(8) 5_665 . . . ?
N4 Mn2 N32 C32 -161.7(2) 7_655 . . . ?
N4 Mn2 N32 C32 18.3(2) . . . . ?
N32 Mn2 N32 C32 -18(7) 7_655 . . . ?
N52 Mn2 N32 C32 -75.7(2) . . . . ?
N52 Mn2 N32 C32 104.3(2) 7_655 . . . ?
N4 Mn2 N32 C33 21.4(2) 7_655 . . . ?
N4 Mn2 N32 C33 -158.6(2) . . . . ?
N32 Mn2 N32 C33 165(7) 7_655 . . . ?
N52 Mn2 N32 C33 107.4(2) . . . . ?
N52 Mn2 N32 C33 -72.6(2) 7_655 . . . ?
N4 Mn2 N52 C52 35.23(17) 7_655 . . . ?
N4 Mn2 N52 C52 -144.77(17) . . . . ?
N32 Mn2 N52 C52 128.78(17) 7_655 . . . ?
N32 Mn2 N52 C52 -51.22(17) . . . . ?
N52 Mn2 N52 C52 -36(17) 7_655 . . . ?
N4 Mn2 N52 C53 -136.1(3) 7_655 . . . ?
N4 Mn2 N52 C53 43.9(3) . . . . ?
N32 Mn2 N52 C53 -42.6(3) 7_655 . . . ?
N32 Mn2 N52 C53 137.4(3) . . . . ?
N52 Mn2 N52 C53 152(17) 7_655 . . . ?
C6 C1 C2 C3 0.3(3) . . . . ?
C11 C1 C2 C3 177.9(2) . . . . ?
C6 C1 C2 C21 178.2(2) . . . . ?
C11 C1 C2 C21 -4.2(3) . . . . ?
C1 C2 C3 C4 -1.0(3) . . . . ?
C21 C2 C3 C4 -178.9(2) . . . . ?
C1 C2 C3 C31 -178.8(2) . . . . ?
C21 C2 C3 C31 3.4(3) . . . . ?
C2 C3 C4 C5 -2.2(3) . . . . ?
C31 C3 C4 C5 175.6(2) . . . . ?
C2 C3 C4 C41 175.3(2) . . . . ?
C31 C3 C4 C41 -7.0(3) . . . . ?
C3 C4 C5 C6 6.1(3) . . . . ?
C41 C4 C5 C6 -171.4(2) . . . . ?
C3 C4 C5 C51 -174.5(2) . . . . ?
C41 C4 C5 C51 8.0(3) . . . . ?
C2 C1 C6 C5 3.5(3) . . . . ?
C11 C1 C6 C5 -174.1(2) . . . . ?
C2 C1 C6 C61 -173.2(2) . . . . ?
C11 C1 C6 C61 9.2(3) . . . . ?
C4 C5 C6 C1 -6.8(3) . . . . ?
C51 C5 C6 C1 173.8(2) . . . . ?
C4 C5 C6 C61 169.9(2) . . . . ?
C51 C5 C6 C61 -9.5(3) . . . . ?
C12 N12 C11 C1 28.4(4) . . . . ?
C14 N12 C11 C1 -162.2(2) . . . . ?
C6 C1 C11 N12 -98.7(3) . . . . ?
C2 C1 C11 N12 83.7(3) . . . . ?
C13 N11 C12 N12 -0.5(3) . . . . ?
Mn1 N11 C12 N12 -169.25(16) . . . . ?
C14 N12 C12 N11 1.2(3) . . . . ?
C11 N12 C12 N11 172.1(2) . . . . ?
C12 N11 C13 C14 -0.5(3) . . . . ?
Mn1 N11 C13 C14 168.89(19) . . . . ?
N11 C13 C14 N12 1.2(3) . . . . ?
C12 N12 C14 C13 -1.4(3) . . . . ?
C11 N12 C14 C13 -172.7(2) . . . . ?
C4 C3 C31 N31 -84.4(3) . . . 6_565 ?
C2 C3 C31 N31 93.4(3) . . . 6_565 ?
C33 N32 C32 N31 0.2(3) . . . . ?
Mn2 N32 C32 N31 -177.06(16) . . . . ?
C34 N31 C32 N32 -0.7(3) . . . . ?
C31 N31 C32 N32 173.3(2) 6_566 . . . ?
C32 N32 C33 C34 0.4(3) . . . . ?
Mn2 N32 C33 C34 177.95(19) . . . . ?
N32 C33 C34 N31 -0.8(3) . . . . ?
C32 N31 C34 C33 0.9(3) . . . . ?
C31 N31 C34 C33 -173.0(2) 6_566 . . . ?
C6 C5 C51 N51 90.9(3) . . . 7_655 ?
C4 C5 C51 N51 -88.5(3) . . . 7_655 ?
C53 N52 C52 N51 0.1(3) . . . . ?
Mn2 N52 C52 N51 -174.34(15) . . . . ?
C54 N51 C52 N52 0.1(3) . . . . ?
C51 N51 C52 N52 -179.7(2) 7_655 . . . ?
C52 N52 C53 C54 -0.3(3) . . . . ?
Mn2 N52 C53 C54 171.55(19) . . . . ?
N52 C53 C54 N51 0.3(3) . . . . ?
C52 N51 C54 C53 -0.3(3) . . . . ?
C51 N51 C54 C53 179.5(2) 7_655 . . . ?
