#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:36:26 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180147 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/44/7104415.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_7104415
loop_
_publ_author_name
'Ruiz, Javier'
'Perandones, Bernabé F'
_publ_section_title
;
 Metal-induced tautomerization of oxazole and thiazole molecules to
 heterocyclic carbenes.
;
_journal_issue                   19
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              2741
_journal_page_last               2743
_journal_paper_doi               10.1039/b900955h
_journal_volume                  34
_journal_year                    2009
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C16 H11 Mn N3 O3 S, Cl O4, 0.5(C2 H5 Cl4)'
_chemical_formula_sum            'C17 H13 Cl3 Mn N3 O7 S'
_chemical_formula_weight         564.66
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2008-04-15T16:55:21-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 93.621(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.1874(5)
_cell_length_b                   12.8131(5)
_cell_length_c                   16.3439(7)
_cell_measurement_reflns_used    1966
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.14
_cell_measurement_theta_min      2.49
_cell_measurement_wavelength     0.71073
_cell_volume                     2129.15(16)
_computing_cell_refinement       'APEX2 (BRUKER AXS, 2006)'
_computing_data_collection       'APEX2 (BRUKER AXS, 2006)'
_computing_data_reduction        'APEX2 (BRUKER AXS, 2006)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR-97 (Altomare et al., 1999'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'BRUKER APPEX-II CCD'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0332
_diffrn_reflns_av_unetI/netI     0.0213
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            33014
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.02
_exptl_absorpt_coefficient_mu    1.141
_exptl_absorpt_correction_T_max  0.872
_exptl_absorpt_correction_T_min  0.731
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'BRUKER SADABS'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.762
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1136
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.109
_refine_diff_density_min         -1.943
_refine_diff_density_rms         0.167
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     310
_refine_ls_number_reflns         4348
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.103
_refine_ls_R_factor_all          0.0755
_refine_ls_R_factor_gt           0.0672
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1504P)²+4.3839P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2194
_refine_ls_wR_factor_ref         0.2284
_reflns_number_gt                3647
_reflns_number_total             4348
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            B900955H.txt
_cod_data_source_block           4b
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7104415
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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 0.84746(6) 0.10639(5) 0.83912(4) 0.0246(2) Uani 1 1 d . . .
S3 S 1.09049(11) 0.38236(9) 0.75936(7) 0.0326(3) Uani 1 1 d . . .
C2 C 1.0186(4) 0.2633(4) 0.7580(3) 0.0283(9) Uani 1 1 d . . .
H2 H 1.034 0.2122 0.7176 0.034 Uiso 1 1 calc R . .
N1 N 0.9393(3) 0.2473(3) 0.8176(2) 0.0259(8) Uani 1 1 d . . .
C5 C 0.9332(4) 0.3348(4) 0.8665(3) 0.0294(9) Uani 1 1 d . . .
H5 H 0.8802 0.3383 0.9122 0.035 Uiso 1 1 calc R . .
C4 C 1.0096(5) 0.4156(4) 0.8437(3) 0.0325(10) Uani 1 1 d . . .
H4 H 1.0168 0.4811 0.8709 0.039 Uiso 1 1 calc R . .
N6 N 0.6811(4) 0.1929(3) 0.8480(2) 0.0307(8) Uani 1 1 d . . .
C7 C 0.6377(5) 0.2336(4) 0.9170(4) 0.0449(13) Uani 1 1 d . . .
H7 H 0.684 0.2178 0.9678 0.054 Uiso 1 1 calc R . .
C8 C 0.5288(6) 0.2972(5) 0.9172(5) 0.0605(17) Uani 1 1 d . . .
H8 H 0.5013 0.3253 0.9672 0.073 Uiso 1 1 calc R . .
C9 C 0.4604(6) 0.3196(5) 0.8443(5) 0.0567(17) Uani 1 1 d . . .
H9 H 0.3856 0.364 0.8431 0.068 Uiso 1 1 calc R . .
C10 C 0.5013(5) 0.2772(4) 0.7728(4) 0.0501(15) Uani 1 1 d . . .
H10 H 0.4532 0.2898 0.722 0.06 Uiso 1 1 calc R . .
C11 C 0.6132(5) 0.2159(3) 0.7759(3) 0.0342(11) Uani 1 1 d . . .
N12 N 0.7775(4) 0.1113(3) 0.7195(2) 0.0299(8) Uani 1 1 d . . .
C13 C 0.6683(5) 0.1689(3) 0.7033(3) 0.0334(10) Uani 1 1 d . . .
C14 C 0.6136(6) 0.1807(4) 0.6230(3) 0.0441(14) Uani 1 1 d . . .
H14 H 0.5369 0.2219 0.6124 0.053 Uiso 1 1 calc R . .
C15 C 0.6715(7) 0.1324(5) 0.5601(3) 0.0515(17) Uani 1 1 d . . .
H15 H 0.6355 0.1401 0.5054 0.062 Uiso 1 1 calc R . .
C16 C 0.7820(6) 0.0724(5) 0.5763(3) 0.0472(14) Uani 1 1 d . . .
H16 H 0.8227 0.0375 0.5333 0.057 Uiso 1 1 calc R . .
C17 C 0.8327(5) 0.0641(4) 0.6565(3) 0.0367(11) Uani 1 1 d . . .
H17 H 0.9098 0.0234 0.6677 0.044 Uiso 1 1 calc R . .
C18 C 0.7648(5) -0.0176(4) 0.8533(3) 0.0336(10) Uani 1 1 d . . .
O19 O 0.7162(4) -0.0970(3) 0.8592(3) 0.0468(9) Uani 1 1 d . . .
C20 C 0.9018(5) 0.1115(3) 0.9472(3) 0.0304(10) Uani 1 1 d . . .
O21 O 0.9385(4) 0.1134(3) 1.0146(2) 0.0407(9) Uani 1 1 d . . .
C22 C 0.9965(5) 0.0354(3) 0.8219(3) 0.0293(9) Uani 1 1 d . . .
O23 O 1.0904(3) -0.0108(3) 0.8121(2) 0.0369(8) Uani 1 1 d . . .
Cl1A Cl 0.2585(7) 0.1286(13) 0.6207(7) 0.0199(12) Uani 0.47 1 d P A 1
O2AW O 0.3262(3) 0.1095(3) 0.5509(2) 0.0355(6) Uani 0.47 1 d P A 1
O3AW O 0.2397(8) 0.2461(8) 0.6222(6) 0.0355(6) Uani 0.47 1 d P A 1
O4AW O 0.3201(10) 0.1022(17) 0.6936(8) 0.0355(6) Uani 0.47 1 d P A 1
O5AW O 0.1174(9) 0.0880(7) 0.6121(5) 0.0355(6) Uani 0.47 1 d P A 1
Cl1B Cl 0.2297(14) 0.1404(13) 0.6130(11) 0.0199(12) Uani 0.31 1 d P B 2
O2BW O 0.3262(3) 0.1095(3) 0.5509(2) 0.0355(6) Uani 0.31 1 d P B 2
O3BW O 0.2055(12) 0.2385(13) 0.6172(9) 0.0355(6) Uani 0.31 1 d P B 2
O4BW O 0.290(3) 0.0935(19) 0.6933(12) 0.0355(6) Uani 0.31 1 d P B 2
O5BW O 0.1267(14) 0.0634(11) 0.5973(8) 0.0355(6) Uani 0.31 1 d P B 2
Cl1C Cl 0.2245(19) 0.1152(15) 0.6086(13) 0.018(2) Uani 0.22 1 d P C 3
O2CW O 0.3262(3) 0.1095(3) 0.5509(2) 0.0355(6) Uani 0.22 1 d P C 3
O3CW O 0.1459(16) 0.2074(13) 0.5973(9) 0.0355(6) Uani 0.22 1 d P C 3
O4CW O 0.294(4) 0.117(2) 0.6941(18) 0.0355(6) Uani 0.22 1 d P C 3
O5CW O 0.1545(17) 0.0187(14) 0.5984(10) 0.0355(6) Uani 0.22 1 d P C 3
C6AW C 0.3559(8) 0.0659(7) 0.9017(5) 0.075(2) Uani 0.5 1 d P D 1
H6A1 H 0.3351 0.0595 0.8419 0.09 Uiso 0.5 1 calc PR D 1
H6A2 H 0.4453 0.0959 0.9097 0.09 Uiso 0.5 1 calc PR D 1
Cl7A Cl 0.24371(19) 0.15410(16) 0.94158(12) 0.0698(5) Uani 0.5 1 d P D 1
Cl8A Cl 0.3580(3) -0.0512(3) 0.94160(19) 0.0563(7) Uani 0.5 1 d P D 1
C6BW C 0.3559(8) 0.0659(7) 0.9017(5) 0.075(2) Uani 0.5 1 d P E 2
H6B1 H 0.3066 0.0086 0.873 0.09 Uiso 0.5 1 calc PR E 2
H6B2 H 0.4075 0.1024 0.8611 0.09 Uiso 0.5 1 calc PR E 2
Cl7B Cl 0.24371(19) 0.15410(16) 0.94158(12) 0.0698(5) Uani 0.5 1 d P E 2
Cl8B Cl 0.4636(4) 0.0131(3) 0.9788(3) 0.0737(10) Uani 0.5 1 d P . 2
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 0 '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 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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
C22 Mn1 C20 87.84(19) . . ?
C22 Mn1 C18 88.9(2) . . ?
C20 Mn1 C18 91.3(2) . . ?
C22 Mn1 N6 174.61(18) . . ?
C20 Mn1 N6 96.55(17) . . ?
C18 Mn1 N6 94.13(18) . . ?
C22 Mn1 N12 96.48(18) . . ?
C20 Mn1 N12 175.26(17) . . ?
C18 Mn1 N12 90.71(18) . . ?
N6 Mn1 N12 79.03(16) . . ?
C22 Mn1 N1 91.12(18) . . ?
C20 Mn1 N1 91.16(18) . . ?
C18 Mn1 N1 177.53(18) . . ?
N6 Mn1 N1 85.68(15) . . ?
N12 Mn1 N1 86.83(14) . . ?
C2 S3 C4 90.3(2) . . ?
N1 C2 S3 114.5(3) . . ?
N1 C2 H2 122.8 . . ?
S3 C2 H2 122.8 . . ?
C2 N1 C5 110.7(4) . . ?
C2 N1 Mn1 124.3(3) . . ?
C5 N1 Mn1 124.9(3) . . ?
C4 C5 N1 114.3(4) . . ?
C4 C5 H5 122.8 . . ?
N1 C5 H5 122.8 . . ?
C5 C4 S3 110.2(4) . . ?
C5 C4 H4 124.9 . . ?
S3 C4 H4 124.9 . . ?
C7 N6 C11 117.9(4) . . ?
C7 N6 Mn1 126.2(3) . . ?
C11 N6 Mn1 115.8(3) . . ?
N6 C7 C8 122.7(5) . . ?
N6 C7 H7 118.7 . . ?
C8 C7 H7 118.7 . . ?
C9 C8 C7 119.1(6) . . ?
C9 C8 H8 120.5 . . ?
C7 C8 H8 120.5 . . ?
C8 C9 C10 119.4(5) . . ?
C8 C9 H9 120.3 . . ?
C10 C9 H9 120.3 . . ?
C9 C10 C11 119.0(5) . . ?
C9 C10 H10 120.5 . . ?
C11 C10 H10 120.5 . . ?
N6 C11 C10 121.8(5) . . ?
N6 C11 C13 114.3(4) . . ?
C10 C11 C13 123.8(5) . . ?
C13 N12 C17 118.3(4) . . ?
C13 N12 Mn1 116.1(3) . . ?
C17 N12 Mn1 125.5(3) . . ?
N12 C13 C14 121.2(5) . . ?
N12 C13 C11 114.6(4) . . ?
C14 C13 C11 124.2(5) . . ?
C15 C14 C13 119.4(5) . . ?
C15 C14 H14 120.3 . . ?
C13 C14 H14 120.3 . . ?
C14 C15 C16 119.7(5) . . ?
C14 C15 H15 120.2 . . ?
C16 C15 H15 120.2 . . ?
C15 C16 C17 118.6(6) . . ?
C15 C16 H16 120.7 . . ?
C17 C16 H16 120.7 . . ?
N12 C17 C16 122.7(5) . . ?
N12 C17 H17 118.6 . . ?
C16 C17 H17 118.6 . . ?
O19 C18 Mn1 176.8(4) . . ?
O21 C20 Mn1 178.3(4) . . ?
O23 C22 Mn1 178.8(4) . . ?
O4AW Cl1A O2AW 116.9(8) . . ?
O4AW Cl1A O3AW 106.6(13) . . ?
O2AW Cl1A O3AW 104.9(10) . . ?
O4AW Cl1A O5AW 112.2(12) . . ?
O2AW Cl1A O5AW 112.2(8) . . ?
O3AW Cl1A O5AW 102.7(8) . . ?
O3BW Cl1B O5BW 122.4(12) . . ?
O3BW Cl1B O4BW 113.9(18) . . ?
O5BW Cl1B O4BW 97.6(13) . . ?
O5CW Cl1C O3CW 115.3(16) . . ?
O5CW Cl1C O4CW 109(2) . . ?
O3CW Cl1C O4CW 108.9(16) . . ?
Cl8A C6AW Cl7A 115.7(5) . . ?
Cl8A C6AW H6A1 108.4 . . ?
Cl7A C6AW H6A1 108.4 . . ?
Cl8A C6AW H6A2 108.4 . . ?
Cl7A C6AW H6A2 108.4 . . ?
H6A1 C6AW H6A2 107.4 . . ?
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 C22 1.807(5) . ?
Mn1 C20 1.819(5) . ?
Mn1 C18 1.819(5) . ?
Mn1 N6 2.038(4) . ?
Mn1 N12 2.039(4) . ?
Mn1 N1 2.074(4) . ?
S3 C2 1.691(5) . ?
S3 C4 1.705(5) . ?
C2 N1 1.321(6) . ?
C2 H2 0.95 . ?
N1 C5 1.380(6) . ?
C5 C4 1.361(7) . ?
C5 H5 0.95 . ?
C4 H4 0.95 . ?
N6 C7 1.342(7) . ?
N6 C11 1.360(6) . ?
C7 C8 1.377(7) . ?
C7 H7 0.95 . ?
C8 C9 1.373(10) . ?
C8 H8 0.95 . ?
C9 C10 1.377(9) . ?
C9 H9 0.95 . ?
C10 C11 1.383(7) . ?
C10 H10 0.95 . ?
C11 C13 1.474(7) . ?
N12 C13 1.347(6) . ?
N12 C17 1.348(6) . ?
C13 C14 1.400(7) . ?
C14 C15 1.366(10) . ?
C14 H14 0.95 . ?
C15 C16 1.375(10) . ?
C15 H15 0.95 . ?
C16 C17 1.382(7) . ?
C16 H16 0.95 . ?
C17 H17 0.95 . ?
C18 O19 1.138(6) . ?
C20 O21 1.140(6) . ?
C22 O23 1.145(6) . ?
Cl1A O4AW 1.354(17) . ?
Cl1A O2AW 1.392(14) . ?
Cl1A O3AW 1.518(19) . ?
Cl1A O5AW 1.527(12) . ?
Cl1B O3BW 1.28(2) . ?
Cl1B O5BW 1.45(2) . ?
Cl1B O4BW 1.54(3) . ?
Cl1C O5CW 1.43(2) . ?
Cl1C O3CW 1.43(3) . ?
Cl1C O4CW 1.52(4) . ?
C6AW Cl8A 1.635(10) . ?
C6AW Cl7A 1.762(8) . ?
C6AW H6A1 0.99 . ?
C6AW H6A2 0.99 . ?
Cl8B Cl8B 1.037(7) 3_657 ?
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
C4 S3 C2 N1 -0.8(3) . . . . ?
S3 C2 N1 C5 1.1(5) . . . . ?
S3 C2 N1 Mn1 -174.97(19) . . . . ?
C22 Mn1 N1 C2 42.7(4) . . . . ?
C20 Mn1 N1 C2 130.6(3) . . . . ?
C18 Mn1 N1 C2 -47(4) . . . . ?
N6 Mn1 N1 C2 -132.9(3) . . . . ?
N12 Mn1 N1 C2 -53.7(3) . . . . ?
C22 Mn1 N1 C5 -132.8(3) . . . . ?
C20 Mn1 N1 C5 -44.9(3) . . . . ?
C18 Mn1 N1 C5 137(4) . . . . ?
N6 Mn1 N1 C5 51.6(3) . . . . ?
N12 Mn1 N1 C5 130.8(3) . . . . ?
C2 N1 C5 C4 -0.8(5) . . . . ?
Mn1 N1 C5 C4 175.2(3) . . . . ?
N1 C5 C4 S3 0.2(5) . . . . ?
C2 S3 C4 C5 0.3(4) . . . . ?
C22 Mn1 N6 C7 -145.5(18) . . . . ?
C20 Mn1 N6 C7 -1.1(5) . . . . ?
C18 Mn1 N6 C7 90.7(5) . . . . ?
N12 Mn1 N6 C7 -179.4(5) . . . . ?
N1 Mn1 N6 C7 -91.8(5) . . . . ?
C22 Mn1 N6 C11 30(2) . . . . ?
C20 Mn1 N6 C11 174.8(3) . . . . ?
C18 Mn1 N6 C11 -93.4(4) . . . . ?
N12 Mn1 N6 C11 -3.5(3) . . . . ?
N1 Mn1 N6 C11 84.1(3) . . . . ?
C11 N6 C7 C8 -0.4(9) . . . . ?
Mn1 N6 C7 C8 175.5(5) . . . . ?
N6 C7 C8 C9 0.7(10) . . . . ?
C7 C8 C9 C10 0.7(10) . . . . ?
C8 C9 C10 C11 -2.3(9) . . . . ?
C7 N6 C11 C10 -1.3(7) . . . . ?
Mn1 N6 C11 C10 -177.6(4) . . . . ?
C7 N6 C11 C13 179.4(4) . . . . ?
Mn1 N6 C11 C13 3.2(5) . . . . ?
C9 C10 C11 N6 2.7(8) . . . . ?
C9 C10 C11 C13 -178.2(5) . . . . ?
C22 Mn1 N12 C13 -173.7(3) . . . . ?
C20 Mn1 N12 C13 -18(2) . . . . ?
C18 Mn1 N12 C13 97.3(3) . . . . ?
N6 Mn1 N12 C13 3.3(3) . . . . ?
N1 Mn1 N12 C13 -82.9(3) . . . . ?
C22 Mn1 N12 C17 4.8(4) . . . . ?
C20 Mn1 N12 C17 161(2) . . . . ?
C18 Mn1 N12 C17 -84.2(4) . . . . ?
N6 Mn1 N12 C17 -178.2(4) . . . . ?
N1 Mn1 N12 C17 95.6(4) . . . . ?
C17 N12 C13 C14 -0.6(6) . . . . ?
Mn1 N12 C13 C14 178.0(3) . . . . ?
C17 N12 C13 C11 178.8(4) . . . . ?
Mn1 N12 C13 C11 -2.6(5) . . . . ?
N6 C11 C13 N12 -0.4(6) . . . . ?
C10 C11 C13 N12 -179.6(4) . . . . ?
N6 C11 C13 C14 179.0(4) . . . . ?
C10 C11 C13 C14 -0.2(7) . . . . ?
N12 C13 C14 C15 0.4(7) . . . . ?
C11 C13 C14 C15 -178.9(4) . . . . ?
C13 C14 C15 C16 0.4(7) . . . . ?
C14 C15 C16 C17 -0.9(7) . . . . ?
C13 N12 C17 C16 0.0(7) . . . . ?
Mn1 N12 C17 C16 -178.5(4) . . . . ?
C15 C16 C17 N12 0.8(7) . . . . ?
C22 Mn1 C18 O19 -39(8) . . . . ?
C20 Mn1 C18 O19 -127(8) . . . . ?
N6 Mn1 C18 O19 136(8) . . . . ?
N12 Mn1 C18 O19 57(8) . . . . ?
N1 Mn1 C18 O19 51(10) . . . . ?
C22 Mn1 C20 O21 -1(17) . . . . ?
C18 Mn1 C20 O21 88(17) . . . . ?
N6 Mn1 C20 O21 -18E1(10) . . . . ?
N12 Mn1 C20 O21 -156(15) . . . . ?
N1 Mn1 C20 O21 -92(17) . . . . ?
C20 Mn1 C22 O23 5E1(2) . . . . ?
C18 Mn1 C22 O23 -4E1(2) . . . . ?
N6 Mn1 C22 O23 -16E1(2) . . . . ?
N12 Mn1 C22 O23 -13E1(2) . . . . ?
N1 Mn1 C22 O23 14E1(2) . . . . ?
