#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:38:05 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179070 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/32/4303220.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_4303220
loop_
_publ_author_name
'C. Gianna Hoffman-Luca'
'Aura A. Eroy-Reveles'
'Jose Alvarenga'
'Pradip K. Mascharak'
_publ_contact_author_address
;
Department of Chemistry and Biochemistry,
University of California, Santa Cruz,
1156 High Street,
Santa Cruz, CA 95064
USA
;
_publ_contact_author_email       pradip@chemsitry.ucsc.edu
_publ_contact_author_fax         '+1 831 459 2935'
_publ_contact_author_name        'Pradip Mascharak'
_publ_contact_author_phone       '+1 831 459 4251'
_publ_section_title
;
Syntheses, Structures, and Photochemistry of Manganese Nitrosyls Derived
from Designed Schiff Base Ligands: Potential NO Donors That Can Be
Activated by Near-Infrared Light
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9104
_journal_page_last               9111
_journal_paper_doi               10.1021/ic900604j
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety         'C24 H23 Mn N6 O, C2 H3 N, 2(Cl O4)'
_chemical_formula_sum            'C26 H23 Cl2 Mn N6 O9'
_chemical_formula_weight         689.34
_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                95.351(2)
_cell_angle_beta                 96.7360(10)
_cell_angle_gamma                99.306(2)
_cell_formula_units_Z            2
_cell_length_a                   9.8171(10)
_cell_length_b                   12.3651(13)
_cell_length_c                   12.5948(13)
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      24.730
_cell_measurement_theta_min      0.973
_cell_volume                     1488.5(3)
_computing_cell_refinement       'Bruker SAINT v7.34'
_computing_data_collection       'Bruker APEX-II v2.1-4'
_computing_data_reduction        'Bruker SAINT v7.34'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 83.33
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II'
_diffrn_measurement_method       ω/2θ-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  0.0463
_diffrn_reflns_av_sigmaI/netI    0.0659
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            13006
_diffrn_reflns_theta_full        24.73
_diffrn_reflns_theta_max         24.73
_diffrn_reflns_theta_min         2.12
_exptl_absorpt_coefficient_mu    0.685
_exptl_absorpt_correction_T_max  0.7451
_exptl_absorpt_correction_T_min  0.6624
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Sheldrick, 2007'
_exptl_crystal_colour            magenta
_exptl_crystal_density_diffrn    1.538
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       shard
_exptl_crystal_F_000             704
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.754
_refine_diff_density_min         -0.365
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    isotropic
_refine_ls_matrix_type           full
_refine_ls_number_parameters     406
_refine_ls_number_reflns         5064
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.0970
_refine_ls_R_factor_gt           0.0570
_refine_ls_shift/su_max          0.047
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1454
_refine_ls_wR_factor_ref         0.1690
_reflns_number_gt                3361
_reflns_number_total             5064
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic900604j_si_001_2.cif
_cod_data_source_block           xsc08076
_cod_database_code               4303220
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.32302(6) 0.18004(5) 0.27376(5) 0.0310(2) Uani 1 1 d . . .
Cl2 Cl 0.21612(13) 0.71244(10) 0.93164(10) 0.0506(4) Uani 1 1 d . . .
N6 N 0.4919(4) 0.2188(3) 0.3138(3) 0.0355(9) Uani 1 1 d . . .
N2 N 0.1243(4) 0.1416(3) 0.2110(3) 0.0368(9) Uani 1 1 d . . .
N4 N 0.3294(4) 0.2851(3) 0.1601(3) 0.0365(9) Uani 1 1 d . . .
O1 O 0.6131(3) 0.2472(3) 0.3348(3) 0.0535(9) Uani 1 1 d . . .
N3 N 0.3430(4) 0.0708(3) 0.1487(3) 0.0365(9) Uani 1 1 d . . .
N1 N 0.2265(4) 0.2663(3) 0.3855(3) 0.0333(8) Uani 1 1 d . . .
N5 N 0.3118(4) 0.0415(3) 0.3486(3) 0.0369(9) Uani 1 1 d . . .
C5 C 0.0868(5) 0.2515(4) 0.3575(4) 0.0390(11) Uani 1 1 d . . .
C1 C 0.2809(5) 0.3333(4) 0.4795(3) 0.0365(11) Uani 1 1 d . . .
C2 C 0.1926(5) 0.3905(4) 0.5403(4) 0.0408(11) Uani 1 1 d . . .
C6 C 0.0336(5) 0.1801(4) 0.2587(4) 0.0398(11) Uani 1 1 d . . .
H6 H -0.0608 0.1637 0.2324 0.048 Uiso 1 1 calc R . .
O6 O 0.2500(4) 0.8174(3) 0.8929(3) 0.0657(11) Uani 1 1 d . . .
C16 C 0.3691(5) -0.0383(4) 0.2957(4) 0.0443(12) Uani 1 1 d . . .
C14 C 0.2938(5) 0.3861(4) 0.1659(4) 0.0411(11) Uani 1 1 d . . .
H14 H 0.2621 0.4131 0.2282 0.049 Uiso 1 1 calc R . .
C8 C 0.2006(5) 0.0067(4) 0.1001(4) 0.0442(12) Uani 1 1 d . . .
H8A H 0.2033 -0.0208 0.0258 0.053 Uiso 1 1 calc R . .
H8B H 0.1767 -0.0561 0.1393 0.053 Uiso 1 1 calc R . .
O7 O 0.2712(4) 0.7229(3) 1.0428(3) 0.0774(12) Uani 1 1 d . . .
C10 C 0.3709(5) 0.2457(4) 0.0693(4) 0.0408(11) Uani 1 1 d . . .
C20 C 0.2592(5) 0.0205(4) 0.4391(4) 0.0471(12) Uani 1 1 d . . .
H20 H 0.2222 0.0753 0.4758 0.056 Uiso 1 1 calc R . .
C24 C 0.2533(6) 0.4603(4) 0.6343(4) 0.0553(14) Uani 1 1 d . . .
H24 H 0.1980 0.4993 0.6729 0.066 Uiso 1 1 calc R . .
O8 O 0.0697(4) 0.6800(4) 0.9174(4) 0.0969(16) Uani 1 1 d . . .
C3 C 0.0502(5) 0.3721(4) 0.5046(4) 0.0550(14) Uani 1 1 d . . .
H3 H -0.0086 0.4075 0.5429 0.066 Uiso 1 1 calc R . .
C7 C 0.0928(5) 0.0782(4) 0.1047(4) 0.0466(12) Uani 1 1 d . . .
H7A H 0.0974 0.1269 0.0487 0.056 Uiso 1 1 calc R . .
H7B H 0.0004 0.0338 0.0956 0.056 Uiso 1 1 calc R . .
C13 C 0.3025(5) 0.4502(4) 0.0836(4) 0.0511(13) Uani 1 1 d . . .
H13 H 0.2794 0.5203 0.0902 0.061 Uiso 1 1 calc R . .
O9 O 0.2809(5) 0.6351(4) 0.8744(4) 0.0939(15) Uani 1 1 d . . .
C15 C 0.4251(5) -0.0089(4) 0.1965(4) 0.0462(12) Uani 1 1 d . . .
H15A H 0.4172 -0.0745 0.1459 0.055 Uiso 1 1 calc R . .
H15B H 0.5227 0.0244 0.2130 0.055 Uiso 1 1 calc R . .
C9 C 0.4122(5) 0.1337(4) 0.0692(4) 0.0442(12) Uani 1 1 d . . .
H9A H 0.3860 0.0934 -0.0020 0.053 Uiso 1 1 calc R . .
H9B H 0.5125 0.1420 0.0870 0.053 Uiso 1 1 calc R . .
C22 C 0.4756(6) 0.4141(4) 0.6130(4) 0.0572(14) Uani 1 1 d . . .
H22 H 0.5696 0.4209 0.6390 0.069 Uiso 1 1 calc R . .
C11 C 0.3799(5) 0.3051(5) -0.0167(4) 0.0533(14) Uani 1 1 d . . .
H11 H 0.4084 0.2755 -0.0793 0.064 Uiso 1 1 calc R . .
C21 C 0.4218(5) 0.3474(4) 0.5190(4) 0.0489(13) Uani 1 1 d . . .
H21 H 0.4804 0.3111 0.4813 0.059 Uiso 1 1 calc R . .
C4 C -0.0027(5) 0.3029(4) 0.4145(4) 0.0507(13) Uani 1 1 d . . .
H4 H -0.0979 0.2898 0.3908 0.061 Uiso 1 1 calc R . .
C17 C 0.3667(7) -0.1403(4) 0.3324(5) 0.0652(16) Uani 1 1 d . . .
H17 H 0.4013 -0.1956 0.2944 0.078 Uiso 1 1 calc R . .
C19 C 0.2576(6) -0.0791(5) 0.4804(4) 0.0632(16) Uani 1 1 d . . .
H19 H 0.2202 -0.0914 0.5436 0.076 Uiso 1 1 calc R . .
C23 C 0.3919(6) 0.4714(4) 0.6695(4) 0.0580(15) Uani 1 1 d . . .
H23 H 0.4305 0.5176 0.7319 0.070 Uiso 1 1 calc R . .
C12 C 0.3463(5) 0.4088(5) -0.0097(5) 0.0572(15) Uani 1 1 d . . .
H12 H 0.3531 0.4506 -0.0671 0.069 Uiso 1 1 calc R . .
C18 C 0.3120(7) -0.1588(5) 0.4266(5) 0.0726(18) Uani 1 1 d . . .
H18 H 0.3124 -0.2264 0.4534 0.087 Uiso 1 1 calc R . .
Cl1 Cl 0.17830(17) 0.10375(12) 0.74148(12) 0.0617(4) Uani 1 1 d . . .
O2 O 0.2614(12) 0.1879(6) 0.7153(6) 0.257(6) Uani 1 1 d . . .
O3 O 0.0838(8) 0.0494(9) 0.6602(5) 0.206(4) Uani 1 1 d . . .
O4 O 0.2471(9) 0.0243(9) 0.7630(11) 0.262(6) Uani 1 1 d . . .
O5 O 0.1234(9) 0.1256(6) 0.8351(5) 0.178(4) Uani 1 1 d . . .
N7 N 0.1641(6) 0.5742(5) 0.3069(5) 0.0842(18) Uani 1 1 d . . .
C25 C 0.0876(7) 0.5961(5) 0.2427(6) 0.0672(17) Uani 1 1 d . . .
C26 C -0.0165(7) 0.6206(7) 0.1613(6) 0.096(2) Uani 1 1 d . . .
H26A H -0.0586 0.6797 0.1902 0.144 Uiso 1 1 calc R . .
H26B H -0.0867 0.5562 0.1394 0.144 Uiso 1 1 calc R . .
H26C H 0.0268 0.6420 0.1002 0.144 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'
O O 0.0106 0.0060 '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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N6 Mn1 N2 173.55(17) . . ?
N6 Mn1 N4 91.23(16) . . ?
N2 Mn1 N4 82.56(15) . . ?
N6 Mn1 N5 93.39(16) . . ?
N2 Mn1 N5 92.08(15) . . ?
N4 Mn1 N5 162.85(15) . . ?
N6 Mn1 N3 95.88(16) . . ?
N2 Mn1 N3 81.65(14) . . ?
N4 Mn1 N3 82.41(15) . . ?
N5 Mn1 N3 80.69(15) . . ?
N6 Mn1 N1 104.94(15) . . ?
N2 Mn1 N1 77.92(14) . . ?
N4 Mn1 N1 99.51(14) . . ?
N5 Mn1 N1 95.23(14) . . ?
N3 Mn1 N1 159.01(14) . . ?
O8 Cl2 O9 111.4(3) . . ?
O8 Cl2 O7 110.7(3) . . ?
O9 Cl2 O7 108.5(3) . . ?
O8 Cl2 O6 109.0(3) . . ?
O9 Cl2 O6 108.7(3) . . ?
O7 Cl2 O6 108.4(3) . . ?
O1 N6 Mn1 175.2(3) . . ?
C6 N2 C7 123.2(4) . . ?
C6 N2 Mn1 119.6(3) . . ?
C7 N2 Mn1 117.0(3) . . ?
C10 N4 C14 118.5(4) . . ?
C10 N4 Mn1 114.1(3) . . ?
C14 N4 Mn1 127.4(3) . . ?
C9 N3 C15 114.0(4) . . ?
C9 N3 C8 111.8(4) . . ?
C15 N3 C8 107.6(4) . . ?
C9 N3 Mn1 107.8(3) . . ?
C15 N3 Mn1 105.6(3) . . ?
C8 N3 Mn1 109.8(3) . . ?
C5 N1 C1 116.9(4) . . ?
C5 N1 Mn1 112.0(3) . . ?
C1 N1 Mn1 131.1(3) . . ?
C20 N5 C16 118.7(4) . . ?
C20 N5 Mn1 129.1(3) . . ?
C16 N5 Mn1 112.2(3) . . ?
N1 C5 C4 124.3(4) . . ?
N1 C5 C6 115.2(4) . . ?
C4 C5 C6 120.4(4) . . ?
N1 C1 C21 121.1(4) . . ?
N1 C1 C2 120.8(4) . . ?
C21 C1 C2 118.1(4) . . ?
C3 C2 C24 122.6(4) . . ?
C3 C2 C1 118.5(4) . . ?
C24 C2 C1 118.9(4) . . ?
N2 C6 C5 115.3(4) . . ?
N5 C16 C17 120.7(5) . . ?
N5 C16 C15 115.5(4) . . ?
C17 C16 C15 123.7(5) . . ?
N4 C14 C13 122.3(5) . . ?
C7 C8 N3 110.6(4) . . ?
N4 C10 C11 122.1(5) . . ?
N4 C10 C9 115.7(4) . . ?
C11 C10 C9 122.2(4) . . ?
N5 C20 C19 122.7(5) . . ?
C23 C24 C2 120.7(5) . . ?
C4 C3 C2 120.1(4) . . ?
N2 C7 C8 105.6(4) . . ?
C14 C13 C12 118.6(5) . . ?
C16 C15 N3 108.0(4) . . ?
N3 C9 C10 110.5(4) . . ?
C21 C22 C23 121.0(5) . . ?
C10 C11 C12 119.3(5) . . ?
C22 C21 C1 120.9(5) . . ?
C3 C4 C5 119.2(5) . . ?
C16 C17 C18 118.9(5) . . ?
C18 C19 C20 118.5(5) . . ?
C24 C23 C22 120.4(5) . . ?
C11 C12 C13 119.2(5) . . ?
C19 C18 C17 120.5(6) . . ?
O2 Cl1 O4 110.5(7) . . ?
O2 Cl1 O3 114.7(6) . . ?
O4 Cl1 O3 99.3(8) . . ?
O2 Cl1 O5 114.0(4) . . ?
O4 Cl1 O5 102.8(7) . . ?
O3 Cl1 O5 113.7(5) . . ?
N7 C25 C26 177.2(8) . . ?
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 1.653(4) . ?
Mn1 N2 1.981(4) . ?
Mn1 N4 2.020(4) . ?
Mn1 N5 2.024(4) . ?
Mn1 N3 2.026(3) . ?
Mn1 N1 2.092(3) . ?
Cl2 O8 1.414(4) . ?
Cl2 O9 1.419(4) . ?
Cl2 O7 1.427(4) . ?
Cl2 O6 1.432(4) . ?
N6 O1 1.177(4) . ?
N2 C6 1.261(6) . ?
N2 C7 1.460(6) . ?
N4 C10 1.335(6) . ?
N4 C14 1.349(6) . ?
N3 C9 1.484(6) . ?
N3 C15 1.496(6) . ?
N3 C8 1.519(5) . ?
N1 C5 1.353(5) . ?
N1 C1 1.378(5) . ?
N5 C20 1.336(6) . ?
N5 C16 1.371(6) . ?
C5 C4 1.391(6) . ?
C5 C6 1.446(6) . ?
C1 C21 1.392(6) . ?
C1 C2 1.445(6) . ?
C2 C3 1.392(7) . ?
C2 C24 1.407(7) . ?
C16 C17 1.381(7) . ?
C16 C15 1.475(7) . ?
C14 C13 1.364(6) . ?
C8 C7 1.488(6) . ?
C10 C11 1.368(7) . ?
C10 C9 1.505(6) . ?
C20 C19 1.379(7) . ?
C24 C23 1.362(7) . ?
C3 C4 1.353(7) . ?
C13 C12 1.380(7) . ?
C22 C21 1.375(7) . ?
C22 C23 1.384(7) . ?
C11 C12 1.372(7) . ?
C17 C18 1.381(8) . ?
C19 C18 1.359(8) . ?
Cl1 O2 1.307(6) . ?
Cl1 O4 1.310(8) . ?
Cl1 O3 1.345(7) . ?
Cl1 O5 1.374(6) . ?
N7 C25 1.120(8) . ?
C25 C26 1.449(9) . ?
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
N2 Mn1 N6 O1 -20(5) . . . . ?
N4 Mn1 N6 O1 -35(4) . . . . ?
N5 Mn1 N6 O1 128(4) . . . . ?
N3 Mn1 N6 O1 47(4) . . . . ?
N1 Mn1 N6 O1 -135(4) . . . . ?
N6 Mn1 N2 C6 -117.2(14) . . . . ?
N4 Mn1 N2 C6 -101.7(4) . . . . ?
N5 Mn1 N2 C6 94.7(4) . . . . ?
N3 Mn1 N2 C6 175.0(4) . . . . ?
N1 Mn1 N2 C6 -0.2(3) . . . . ?
N6 Mn1 N2 C7 56.7(16) . . . . ?
N4 Mn1 N2 C7 72.3(3) . . . . ?
N5 Mn1 N2 C7 -91.4(3) . . . . ?
N3 Mn1 N2 C7 -11.1(3) . . . . ?
N1 Mn1 N2 C7 173.7(4) . . . . ?
N6 Mn1 N4 C10 82.7(3) . . . . ?
N2 Mn1 N4 C10 -95.5(3) . . . . ?
N5 Mn1 N4 C10 -22.9(7) . . . . ?
N3 Mn1 N4 C10 -13.0(3) . . . . ?
N1 Mn1 N4 C10 -171.9(3) . . . . ?
N6 Mn1 N4 C14 -99.0(4) . . . . ?
N2 Mn1 N4 C14 82.7(4) . . . . ?
N5 Mn1 N4 C14 155.3(5) . . . . ?
N3 Mn1 N4 C14 165.2(4) . . . . ?
N1 Mn1 N4 C14 6.3(4) . . . . ?
N6 Mn1 N3 C9 -65.3(3) . . . . ?
N2 Mn1 N3 C9 108.7(3) . . . . ?
N4 Mn1 N3 C9 25.2(3) . . . . ?
N5 Mn1 N3 C9 -157.7(3) . . . . ?
N1 Mn1 N3 C9 122.0(4) . . . . ?
N6 Mn1 N3 C15 57.0(3) . . . . ?
N2 Mn1 N3 C15 -129.0(3) . . . . ?
N4 Mn1 N3 C15 147.4(3) . . . . ?
N5 Mn1 N3 C15 -35.5(3) . . . . ?
N1 Mn1 N3 C15 -115.8(4) . . . . ?
N6 Mn1 N3 C8 172.7(3) . . . . ?
N2 Mn1 N3 C8 -13.3(3) . . . . ?
N4 Mn1 N3 C8 -96.8(3) . . . . ?
N5 Mn1 N3 C8 80.3(3) . . . . ?
N1 Mn1 N3 C8 0.0(6) . . . . ?
N6 Mn1 N1 C5 173.9(3) . . . . ?
N2 Mn1 N1 C5 -0.1(3) . . . . ?
N4 Mn1 N1 C5 80.1(3) . . . . ?
N5 Mn1 N1 C5 -91.2(3) . . . . ?
N3 Mn1 N1 C5 -13.6(6) . . . . ?
N6 Mn1 N1 C1 -6.0(4) . . . . ?
N2 Mn1 N1 C1 180.0(4) . . . . ?
N4 Mn1 N1 C1 -99.8(4) . . . . ?
N5 Mn1 N1 C1 88.9(4) . . . . ?
N3 Mn1 N1 C1 166.6(4) . . . . ?
N6 Mn1 N5 C20 105.0(4) . . . . ?
N2 Mn1 N5 C20 -78.4(4) . . . . ?
N4 Mn1 N5 C20 -149.7(5) . . . . ?
N3 Mn1 N5 C20 -159.6(4) . . . . ?
N1 Mn1 N5 C20 -0.4(4) . . . . ?
N6 Mn1 N5 C16 -74.3(3) . . . . ?
N2 Mn1 N5 C16 102.3(3) . . . . ?
N4 Mn1 N5 C16 31.0(6) . . . . ?
N3 Mn1 N5 C16 21.1(3) . . . . ?
N1 Mn1 N5 C16 -179.7(3) . . . . ?
C1 N1 C5 C4 2.9(7) . . . . ?
Mn1 N1 C5 C4 -177.0(4) . . . . ?
C1 N1 C5 C6 -179.7(4) . . . . ?
Mn1 N1 C5 C6 0.4(5) . . . . ?
C5 N1 C1 C21 175.4(4) . . . . ?
Mn1 N1 C1 C21 -4.7(7) . . . . ?
C5 N1 C1 C2 -4.1(6) . . . . ?
Mn1 N1 C1 C2 175.8(3) . . . . ?
N1 C1 C2 C3 3.0(7) . . . . ?
C21 C1 C2 C3 -176.5(5) . . . . ?
N1 C1 C2 C24 -178.4(4) . . . . ?
C21 C1 C2 C24 2.1(7) . . . . ?
C7 N2 C6 C5 -173.0(4) . . . . ?
Mn1 N2 C6 C5 0.5(6) . . . . ?
N1 C5 C6 N2 -0.6(6) . . . . ?
C4 C5 C6 N2 176.9(4) . . . . ?
C20 N5 C16 C17 3.0(7) . . . . ?
Mn1 N5 C16 C17 -177.6(4) . . . . ?
C20 N5 C16 C15 -179.9(4) . . . . ?
Mn1 N5 C16 C15 -0.5(5) . . . . ?
C10 N4 C14 C13 -1.9(7) . . . . ?
Mn1 N4 C14 C13 179.9(3) . . . . ?
C9 N3 C8 C7 -84.5(5) . . . . ?
C15 N3 C8 C7 149.6(4) . . . . ?
Mn1 N3 C8 C7 35.1(5) . . . . ?
C14 N4 C10 C11 0.9(7) . . . . ?
Mn1 N4 C10 C11 179.3(4) . . . . ?
C14 N4 C10 C9 178.6(4) . . . . ?
Mn1 N4 C10 C9 -3.0(5) . . . . ?
C16 N5 C20 C19 -1.4(7) . . . . ?
Mn1 N5 C20 C19 179.4(4) . . . . ?
C3 C2 C24 C23 176.4(5) . . . . ?
C1 C2 C24 C23 -2.1(8) . . . . ?
C24 C2 C3 C4 -179.1(5) . . . . ?
C1 C2 C3 C4 -0.5(8) . . . . ?
C6 N2 C7 C8 -154.0(4) . . . . ?
Mn1 N2 C7 C8 32.3(5) . . . . ?
N3 C8 C7 N2 -42.2(5) . . . . ?
N4 C14 C13 C12 1.6(7) . . . . ?
N5 C16 C15 N3 -29.4(5) . . . . ?
C17 C16 C15 N3 147.6(5) . . . . ?
C9 N3 C15 C16 162.2(4) . . . . ?
C8 N3 C15 C16 -73.2(4) . . . . ?
Mn1 N3 C15 C16 44.0(4) . . . . ?
C15 N3 C9 C10 -149.9(4) . . . . ?
C8 N3 C9 C10 87.8(4) . . . . ?
Mn1 N3 C9 C10 -33.0(4) . . . . ?
N4 C10 C9 N3 24.5(5) . . . . ?
C11 C10 C9 N3 -157.8(4) . . . . ?
N4 C10 C11 C12 0.5(7) . . . . ?
C9 C10 C11 C12 -177.1(4) . . . . ?
C23 C22 C21 C1 -1.6(8) . . . . ?
N1 C1 C21 C22 -179.8(5) . . . . ?
C2 C1 C21 C22 -0.3(7) . . . . ?
C2 C3 C4 C5 -0.7(8) . . . . ?
N1 C5 C4 C3 -0.5(8) . . . . ?
C6 C5 C4 C3 -177.8(5) . . . . ?
N5 C16 C17 C18 -3.3(8) . . . . ?
C15 C16 C17 C18 179.8(5) . . . . ?
N5 C20 C19 C18 0.1(9) . . . . ?
C2 C24 C23 C22 0.2(8) . . . . ?
C21 C22 C23 C24 1.7(9) . . . . ?
C10 C11 C12 C13 -0.8(8) . . . . ?
C14 C13 C12 C11 -0.1(7) . . . . ?
C20 C19 C18 C17 -0.4(9) . . . . ?
C16 C17 C18 C19 2.0(10) . . . . ?
