#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/81/2228119.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_2228119
loop_
_publ_author_name
'Li, Xiao-Ping'
'Zhao, Jian-She'
'Ng, Seik Weng'
_publ_section_title
;
 [2,6-Bis(6-methylquinolin-2-yl)pyridine-κ³N,N',N'']dichloridomanganese(II)
;
_journal_coeditor_code           XU5031
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1298
_journal_paper_doi               10.1107/S1600536810037037
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Mn Cl2 (C25 H19 N3)]'
_chemical_formula_moiety         'C25 H19 Cl2 Mn N3'
_chemical_formula_sum            'C25 H19 Cl2 Mn N3'
_chemical_formula_weight         487.27
_chemical_name_systematic
;
[2,6-Bis(6-methylquinolin-2-yl)pyridine-
κ³N,N',N'']dichloridomanganese(II)
;
_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                95.0990(10)
_cell_angle_beta                 97.4990(10)
_cell_angle_gamma                95.4110(10)
_cell_formula_units_Z            2
_cell_length_a                   9.6763(8)
_cell_length_b                   10.3721(9)
_cell_length_c                   10.5757(9)
_cell_measurement_reflns_used    2981
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.1
_cell_measurement_theta_min      2.7
_cell_volume                     1042.13(15)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'X-SEED (Barbour, 2001)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       'ω scans'
_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  0.0314
_diffrn_reflns_av_sigmaI/netI    0.0495
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            10000
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.98
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.909
_exptl_absorpt_correction_T_max  0.9560
_exptl_absorpt_correction_T_min  0.7722
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.553
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             498
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.611
_refine_diff_density_min         -0.623
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     292
_refine_ls_number_reflns         4760
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0694
_refine_ls_R_factor_gt           0.0502
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0695P)²+1.8956P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1344
_refine_ls_wR_factor_ref         0.1514
_reflns_number_gt                3704
_reflns_number_total             4760
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            xu5031.cif
_cod_data_source_block           I
_cod_database_code               2228119
_cod_database_fobs_code          2228119
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn Mn1 0.34023(5) 0.80899(5) 0.22288(5) 0.02281(16) Uani d D 1 . .
Cl Cl1 0.1607(7) 0.7350(2) 0.3414(7) 0.0280(8) Uani d PD 0.82(3) A 1
Cl Cl1' 0.202(4) 0.7316(11) 0.378(3) 0.033(4) Uani d PDU 0.18(3) A 2
Cl Cl2 0.26785(12) 0.84219(10) 0.00968(9) 0.0408(3) Uani d . 1 A .
N N1 0.4349(3) 0.6152(3) 0.1893(3) 0.0246(6) Uani d . 1 A .
N N2 0.5637(3) 0.8443(3) 0.2966(3) 0.0218(6) Uani d . 1 A .
N N3 0.3883(3) 1.0248(3) 0.3127(3) 0.0233(6) Uani d . 1 A .
C C1 0.3623(4) 0.5007(3) 0.1294(3) 0.0238(7) Uani d . 1 . .
C C2 0.2180(4) 0.4980(4) 0.0882(4) 0.0315(8) Uani d . 1 A .
H H2 0.1724 0.5744 0.1012 0.038 Uiso calc R 1 . .
C C3 0.1431(4) 0.3852(3) 0.0292(4) 0.0307(8) Uani d . 1 . .
H H3 0.0455 0.3848 0.0020 0.037 Uiso calc R 1 A .
C C4 0.2061(4) 0.2698(3) 0.0075(3) 0.0258(7) Uani d . 1 A .
C C5 0.3468(4) 0.2715(3) 0.0468(3) 0.0268(7) Uani d . 1 . .
H H5 0.3910 0.1945 0.0326 0.032 Uiso calc R 1 A .
C C6 0.4273(4) 0.3862(3) 0.1081(3) 0.0268(7) Uani d . 1 A .
C C7 0.1162(4) 0.1491(3) -0.0556(4) 0.0300(8) Uani d . 1 . .
H H7A 0.1753 0.0788 -0.0692 0.045 Uiso calc R 1 A .
H H7B 0.0676 0.1671 -0.1384 0.045 Uiso calc R 1 . .
H H7C 0.0470 0.1226 -0.0004 0.045 Uiso calc R 1 . .
C C8 0.5703(5) 0.3949(4) 0.1535(4) 0.0449(10) Uani d . 1 . .
H H8 0.6196 0.3205 0.1431 0.054 Uiso calc R 1 A .
C C9 0.6412(5) 0.5111(5) 0.2137(4) 0.0452(10) Uani d . 1 A .
H H9 0.7382 0.5156 0.2454 0.054 Uiso calc R 1 . .
C C10 0.5714(3) 0.6197(3) 0.2276(3) 0.0218(7) Uani d . 1 . .
C C11 0.6441(3) 0.7459(3) 0.2886(3) 0.0234(7) Uani d . 1 A .
C C12 0.7870(3) 0.7643(4) 0.3346(3) 0.0250(7) Uani d . 1 . .
H H12 0.8430 0.6941 0.3287 0.030 Uiso calc R 1 A .
C C13 0.8453(4) 0.8864(4) 0.3890(3) 0.0294(8) Uani d . 1 A .
H H13 0.9426 0.9013 0.4201 0.035 Uiso calc R 1 . .
C C14 0.7620(4) 0.9875(3) 0.3982(3) 0.0268(7) Uani d . 1 . .
H H14 0.8007 1.0719 0.4358 0.032 Uiso calc R 1 A .
C C15 0.6196(3) 0.9620(3) 0.3508(3) 0.0224(7) Uani d . 1 A .
C C16 0.5199(4) 1.0619(3) 0.3558(3) 0.0257(7) Uani d . 1 . .
C C17 0.5635(5) 1.1919(5) 0.4056(5) 0.0507(11) Uani d . 1 A .
H H17 0.6597 1.2182 0.4356 0.061 Uiso calc R 1 . .
C C18 0.4660(5) 1.2819(5) 0.4109(5) 0.0514(12) Uani d . 1 . .
H H18 0.4963 1.3696 0.4442 0.062 Uiso calc R 1 A .
C C19 0.3264(4) 1.2453(3) 0.3686(3) 0.0262(7) Uani d . 1 A .
C C20 0.2218(4) 1.3312(3) 0.3691(3) 0.0281(8) Uani d . 1 . .
H H20 0.2470 1.4196 0.4025 0.034 Uiso calc R 1 A .
C C21 0.0836(4) 1.2892(3) 0.3220(3) 0.0288(8) Uani d . 1 A .
C C22 0.0497(4) 1.1579(3) 0.2710(3) 0.0273(7) Uani d . 1 . .
H H22 -0.0448 1.1280 0.2370 0.033 Uiso calc R 1 A .
C C23 0.1494(4) 1.0724(3) 0.2691(3) 0.0266(7) Uani d . 1 A .
H H23 0.1230 0.9844 0.2349 0.032 Uiso calc R 1 . .
C C24 0.2906(4) 1.1140(3) 0.3175(3) 0.0252(7) Uani d . 1 . .
C C25 -0.0286(4) 1.3793(4) 0.3212(4) 0.0363(9) Uani d . 1 . .
H H25A 0.0144 1.4697 0.3304 0.055 Uiso calc R 1 A .
H H25B -0.0816 1.3654 0.3926 0.055 Uiso calc R 1 . .
H H25C -0.0920 1.3618 0.2400 0.055 Uiso calc R 1 . .
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N2 Mn1 N1 . . 72.62(10) ?
N2 Mn1 N3 . . 71.80(10) ?
N1 Mn1 N3 . . 144.34(10) ?
N2 Mn1 Cl2 . . 118.47(8) ?
N1 Mn1 Cl2 . . 99.09(8) ?
N3 Mn1 Cl2 . . 99.72(8) ?
N2 Mn1 Cl1 . . 125.3(2) ?
N1 Mn1 Cl1 . . 98.25(11) ?
N3 Mn1 Cl1 . . 100.18(10) ?
Cl2 Mn1 Cl1 . . 116.2(2) ?
N2 Mn1 Cl1' . . 112.7(11) ?
N1 Mn1 Cl1' . . 93.8(5) ?
N3 Mn1 Cl1' . . 97.6(3) ?
Cl2 Mn1 Cl1' . . 128.8(11) ?
Cl1 Mn1 Cl1' . . 12.6(9) ?
C10 N1 C1 . . 119.5(3) ?
C10 N1 Mn1 . . 115.3(2) ?
C1 N1 Mn1 . . 125.2(2) ?
C15 N2 C11 . . 120.2(3) ?
C15 N2 Mn1 . . 120.4(2) ?
C11 N2 Mn1 . . 119.4(2) ?
C16 N3 C24 . . 119.6(3) ?
C16 N3 Mn1 . . 115.1(2) ?
C24 N3 Mn1 . . 125.2(2) ?
N1 C1 C2 . . 118.7(3) ?
N1 C1 C6 . . 122.5(3) ?
C2 C1 C6 . . 118.8(3) ?
C3 C2 C1 . . 119.9(3) ?
C3 C2 H2 . . 120.1 ?
C1 C2 H2 . . 120.1 ?
C2 C3 C4 . . 122.1(3) ?
C2 C3 H3 . . 118.9 ?
C4 C3 H3 . . 118.9 ?
C5 C4 C3 . . 118.5(3) ?
C5 C4 C7 . . 122.5(3) ?
C3 C4 C7 . . 118.9(3) ?
C4 C5 C6 . . 120.9(3) ?
C4 C5 H5 . . 119.6 ?
C6 C5 H5 . . 119.6 ?
C8 C6 C1 . . 115.9(3) ?
C8 C6 C5 . . 124.3(4) ?
C1 C6 C5 . . 119.8(3) ?
C4 C7 H7A . . 109.5 ?
C4 C7 H7B . . 109.5 ?
H7A C7 H7B . . 109.5 ?
C4 C7 H7C . . 109.5 ?
H7A C7 H7C . . 109.5 ?
H7B C7 H7C . . 109.5 ?
C9 C8 C6 . . 120.6(4) ?
C9 C8 H8 . . 119.7 ?
C6 C8 H8 . . 119.7 ?
C10 C9 C8 . . 120.1(4) ?
C10 C9 H9 . . 119.9 ?
C8 C9 H9 . . 119.9 ?
N1 C10 C9 . . 121.3(3) ?
N1 C10 C11 . . 117.0(3) ?
C9 C10 C11 . . 121.6(3) ?
N2 C11 C12 . . 121.2(3) ?
N2 C11 C10 . . 115.7(3) ?
C12 C11 C10 . . 123.1(3) ?
C13 C12 C11 . . 118.6(3) ?
C13 C12 H12 . . 120.7 ?
C11 C12 H12 . . 120.7 ?
C12 C13 C14 . . 120.1(3) ?
C12 C13 H13 . . 120.0 ?
C14 C13 H13 . . 120.0 ?
C13 C14 C15 . . 118.2(3) ?
C13 C14 H14 . . 120.9 ?
C15 C14 H14 . . 120.9 ?
N2 C15 C14 . . 121.6(3) ?
N2 C15 C16 . . 115.2(3) ?
C14 C15 C16 . . 123.2(3) ?
N3 C16 C17 . . 120.5(4) ?
N3 C16 C15 . . 117.4(3) ?
C17 C16 C15 . . 122.1(3) ?
C18 C17 C16 . . 120.2(4) ?
C18 C17 H17 . . 119.9 ?
C16 C17 H17 . . 119.9 ?
C19 C18 C17 . . 120.6(4) ?
C19 C18 H18 . . 119.7 ?
C17 C18 H18 . . 119.7 ?
C18 C19 C20 . . 123.9(4) ?
C18 C19 C24 . . 116.1(4) ?
C20 C19 C24 . . 120.0(3) ?
C21 C20 C19 . . 121.2(3) ?
C21 C20 H20 . . 119.4 ?
C19 C20 H20 . . 119.4 ?
C20 C21 C22 . . 118.1(3) ?
C20 C21 C25 . . 121.9(3) ?
C22 C21 C25 . . 120.0(3) ?
C23 C22 C21 . . 121.8(3) ?
C23 C22 H22 . . 119.1 ?
C21 C22 H22 . . 119.1 ?
C22 C23 C24 . . 120.5(3) ?
C22 C23 H23 . . 119.8 ?
C24 C23 H23 . . 119.8 ?
N3 C24 C23 . . 118.7(3) ?
N3 C24 C19 . . 122.9(3) ?
C23 C24 C19 . . 118.4(3) ?
C21 C25 H25A . . 109.5 ?
C21 C25 H25B . . 109.5 ?
H25A C25 H25B . . 109.5 ?
C21 C25 H25C . . 109.5 ?
H25A C25 H25C . . 109.5 ?
H25B C25 H25C . . 109.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Mn1 N1 . 2.305(3) y
Mn1 N2 . 2.186(3) y
Mn1 N3 . 2.332(3) y
Mn1 Cl1 . 2.3802(17) y
Mn1 Cl1' . 2.388(7) ?
Mn1 Cl2 . 2.3375(11) y
N1 C10 . 1.325(4) ?
N1 C1 . 1.378(4) ?
N2 C15 . 1.335(4) ?
N2 C11 . 1.344(4) ?
N3 C16 . 1.305(4) ?
N3 C24 . 1.387(5) ?
C1 C2 . 1.405(5) ?
C1 C6 . 1.410(5) ?
C2 C3 . 1.370(5) ?
C2 H2 . 0.9500 ?
C3 C4 . 1.408(5) ?
C3 H3 . 0.9500 ?
C4 C5 . 1.369(5) ?
C4 C7 . 1.505(5) ?
C5 C6 . 1.414(5) ?
C5 H5 . 0.9500 ?
C6 C8 . 1.396(6) ?
C7 H7A . 0.9800 ?
C7 H7B . 0.9800 ?
C7 H7C . 0.9800 ?
C8 C9 . 1.386(6) ?
C8 H8 . 0.9500 ?
C9 C10 . 1.373(6) ?
C9 H9 . 0.9500 ?
C10 C11 . 1.477(5) ?
C11 C12 . 1.393(5) ?
C12 C13 . 1.381(5) ?
C12 H12 . 0.9500 ?
C13 C14 . 1.385(5) ?
C13 H13 . 0.9500 ?
C14 C15 . 1.395(5) ?
C14 H14 . 0.9500 ?
C15 C16 . 1.483(5) ?
C16 C17 . 1.408(6) ?
C17 C18 . 1.391(7) ?
C17 H17 . 0.9500 ?
C18 C19 . 1.373(6) ?
C18 H18 . 0.9500 ?
C19 C20 . 1.410(5) ?
C19 C24 . 1.413(5) ?
C20 C21 . 1.380(5) ?
C20 H20 . 0.9500 ?
C21 C22 . 1.411(5) ?
C21 C25 . 1.498(5) ?
C22 C23 . 1.372(5) ?
C22 H22 . 0.9500 ?
C23 C24 . 1.407(5) ?
C23 H23 . 0.9500 ?
C25 H25A . 0.9800 ?
C25 H25B . 0.9800 ?
C25 H25C . 0.9800 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
C8 H8 Cl2 2_665 0.95 2.64 3.486(5) 149
C17 H17 Cl1 2_676 0.95 2.72 3.500(9) 140
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
N2 Mn1 N1 C10 . . . . -0.7(2) ?
N3 Mn1 N1 C10 . . . . -4.7(3) ?
Cl2 Mn1 N1 C10 . . . . 116.4(2) ?
Cl1 Mn1 N1 C10 . . . . -125.2(3) ?
Cl1' Mn1 N1 C10 . . . . -113.3(10) ?
N2 Mn1 N1 C1 . . . . -177.9(3) ?
N3 Mn1 N1 C1 . . . . 178.1(2) ?
Cl2 Mn1 N1 C1 . . . . -60.8(3) ?
Cl1 Mn1 N1 C1 . . . . 57.5(3) ?
Cl1' Mn1 N1 C1 . . . . 69.4(10) ?
N1 Mn1 N2 C15 . . . . -179.0(3) ?
N3 Mn1 N2 C15 . . . . -1.5(2) ?
Cl2 Mn1 N2 C15 . . . . 89.9(2) ?
Cl1 Mn1 N2 C15 . . . . -91.2(3) ?
Cl1' Mn1 N2 C15 . . . . -92.3(4) ?
N1 Mn1 N2 C11 . . . . 0.1(2) ?
N3 Mn1 N2 C11 . . . . 177.6(3) ?
Cl2 Mn1 N2 C11 . . . . -91.0(2) ?
Cl1 Mn1 N2 C11 . . . . 87.9(3) ?
Cl1' Mn1 N2 C11 . . . . 86.8(4) ?
N2 Mn1 N3 C16 . . . . 3.0(2) ?
N1 Mn1 N3 C16 . . . . 6.9(3) ?
Cl2 Mn1 N3 C16 . . . . -114.0(2) ?
Cl1 Mn1 N3 C16 . . . . 127.0(3) ?
Cl1' Mn1 N3 C16 . . . . 114.4(11) ?
N2 Mn1 N3 C24 . . . . 180.0(3) ?
N1 Mn1 N3 C24 . . . . -176.0(2) ?
Cl2 Mn1 N3 C24 . . . . 63.1(3) ?
Cl1 Mn1 N3 C24 . . . . -56.0(3) ?
Cl1' Mn1 N3 C24 . . . . -68.5(11) ?
C10 N1 C1 C2 . . . . -179.3(3) ?
Mn1 N1 C1 C2 . . . . -2.2(4) ?
C10 N1 C1 C6 . . . . 0.8(5) ?
Mn1 N1 C1 C6 . . . . 177.9(2) ?
N1 C1 C2 C3 . . . . -179.5(3) ?
C6 C1 C2 C3 . . . . 0.3(5) ?
C1 C2 C3 C4 . . . . -0.1(6) ?
C2 C3 C4 C5 . . . . -0.2(6) ?
C2 C3 C4 C7 . . . . 178.8(3) ?
C3 C4 C5 C6 . . . . 0.2(5) ?
C7 C4 C5 C6 . . . . -178.7(3) ?
N1 C1 C6 C8 . . . . 1.0(5) ?
C2 C1 C6 C8 . . . . -178.8(4) ?
N1 C1 C6 C5 . . . . 179.6(3) ?
C2 C1 C6 C5 . . . . -0.3(5) ?
C4 C5 C6 C8 . . . . 178.4(4) ?
C4 C5 C6 C1 . . . . 0.0(5) ?
C1 C6 C8 C9 . . . . -0.9(6) ?
C5 C6 C8 C9 . . . . -179.4(4) ?
C6 C8 C9 C10 . . . . -0.9(7) ?
C1 N1 C10 C9 . . . . -2.8(5) ?
Mn1 N1 C10 C9 . . . . 179.8(3) ?
C1 N1 C10 C11 . . . . 178.6(3) ?
Mn1 N1 C10 C11 . . . . 1.2(4) ?
C8 C9 C10 N1 . . . . 2.9(6) ?
C8 C9 C10 C11 . . . . -178.6(4) ?
C15 N2 C11 C12 . . . . -0.8(5) ?
Mn1 N2 C11 C12 . . . . -179.9(2) ?
C15 N2 C11 C10 . . . . 179.6(3) ?
Mn1 N2 C11 C10 . . . . 0.5(4) ?
N1 C10 C11 N2 . . . . -1.2(4) ?
C9 C10 C11 N2 . . . . -179.8(3) ?
N1 C10 C11 C12 . . . . 179.2(3) ?
C9 C10 C11 C12 . . . . 0.6(5) ?
N2 C11 C12 C13 . . . . -0.1(5) ?
C10 C11 C12 C13 . . . . 179.4(3) ?
C11 C12 C13 C14 . . . . 0.7(5) ?
C12 C13 C14 C15 . . . . -0.3(5) ?
C11 N2 C15 C14 . . . . 1.1(5) ?
Mn1 N2 C15 C14 . . . . -179.7(2) ?
C11 N2 C15 C16 . . . . -179.1(3) ?
Mn1 N2 C15 C16 . . . . 0.0(4) ?
C13 C14 C15 N2 . . . . -0.6(5) ?
C13 C14 C15 C16 . . . . 179.7(3) ?
C24 N3 C16 C17 . . . . -0.8(5) ?
Mn1 N3 C16 C17 . . . . 176.4(3) ?
C24 N3 C16 C15 . . . . 178.8(3) ?
Mn1 N3 C16 C15 . . . . -4.0(4) ?
N2 C15 C16 N3 . . . . 2.8(4) ?
C14 C15 C16 N3 . . . . -177.4(3) ?
N2 C15 C16 C17 . . . . -177.6(3) ?
C14 C15 C16 C17 . . . . 2.2(5) ?
N3 C16 C17 C18 . . . . 0.9(6) ?
C15 C16 C17 C18 . . . . -178.7(4) ?
C16 C17 C18 C19 . . . . 0.4(7) ?
C17 C18 C19 C20 . . . . -179.0(4) ?
C17 C18 C19 C24 . . . . -1.6(6) ?
C18 C19 C20 C21 . . . . 178.2(4) ?
C24 C19 C20 C21 . . . . 0.9(5) ?
C19 C20 C21 C22 . . . . -1.1(5) ?
C19 C20 C21 C25 . . . . -179.6(3) ?
C20 C21 C22 C23 . . . . 1.0(5) ?
C25 C21 C22 C23 . . . . 179.6(3) ?
C21 C22 C23 C24 . . . . -0.7(5) ?
C16 N3 C24 C23 . . . . 179.3(3) ?
Mn1 N3 C24 C23 . . . . 2.4(4) ?
C16 N3 C24 C19 . . . . -0.5(5) ?
Mn1 N3 C24 C19 . . . . -177.4(2) ?
C22 C23 C24 N3 . . . . -179.3(3) ?
C22 C23 C24 C19 . . . . 0.4(5) ?
C18 C19 C24 N3 . . . . 1.7(5) ?
C20 C19 C24 N3 . . . . 179.2(3) ?
C18 C19 C24 C23 . . . . -178.1(4) ?
C20 C19 C24 C23 . . . . -0.5(5) ?
