#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:53:12 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179082 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/44/4304460.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_4304460
loop_
_publ_author_name
'Marciela Scarpellini'
'Jessica Gätjens'
'Ola J. Martin'
'Jeff W. Kampf'
'Suzanne E. Sherman'
'Vincent L. Pecoraro'
_publ_section_title
;
Modeling the Resting State of Oxalate Oxidase and Oxalate Decarboxylase
Enzymes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3584
_journal_page_last               3593
_journal_paper_doi               10.1021/ic701953g
_journal_volume                  47
_journal_year                    2008
_chemical_absolute_configuration ad
_chemical_formula_moiety         '(C8 H18 Mn N3 O3)+, (P F6)-, (C H4 O)'
_chemical_formula_sum            'C9 H22 F6 Mn N3 O4 P'
_chemical_formula_weight         436.21
_chemical_name_common            99051Z
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.4448(17)
_cell_length_b                   13.954(3)
_cell_length_c                   14.415(3)
_cell_measurement_reflns_used    94
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.05
_cell_measurement_theta_min      2.03
_cell_volume                     1698.6(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker CCD'
_diffrn_measurement_method       'omaga and phi scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0443
_diffrn_reflns_av_sigmaI/netI    0.0368
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10941
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         2.03
_exptl_absorpt_coefficient_mu    0.953
_exptl_absorpt_correction_T_max  0.9812
_exptl_absorpt_correction_T_min  0.5897
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.706
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             892
_exptl_crystal_size_max          0.62
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.943
_refine_diff_density_min         -0.486
_refine_diff_density_rms         0.078
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.01(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     225
_refine_ls_number_reflns         2994
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0417
_refine_ls_R_factor_gt           0.0394
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0656P)²+1.3702P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1046
_refine_ls_wR_factor_ref         0.1063
_reflns_number_gt                2857
_reflns_number_total             2994
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic701953g-file003.cif
_cod_data_source_block           99051z
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed
to 'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4304460
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'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
Mn1 Mn 0.35963(6) 0.82154(3) 0.00627(3) 0.02030(15) Uani 1 1 d . . .
O1 O -0.1272(3) 0.81253(16) 0.07901(17) 0.0258(5) Uani 1 1 d . . .
O2 O 0.1066(3) 0.78170(17) 0.01754(18) 0.0253(5) Uani 1 1 d . . .
N2 N 0.2255(3) 0.9585(2) 0.06109(19) 0.0203(6) Uani 1 1 d . . .
N5 N 0.5568(4) 0.9302(2) 0.0314(2) 0.0252(6) Uani 1 1 d . . .
H5D H 0.6360 0.9008 0.0660 0.030 Uiso 1 1 calc R . .
N8 N 0.3473(4) 0.9176(2) -0.1223(2) 0.0292(7) Uani 1 1 d . . .
H8D H 0.3415 0.8792 -0.1749 0.035 Uiso 1 1 calc R . .
O3 O 0.3909(3) 0.7589(2) 0.14362(19) 0.0329(6) Uani 1 1 d D . .
H3D H 0.327(4) 0.732(3) 0.180(3) 0.039 Uiso 1 1 d D . .
H3E H 0.472(3) 0.784(3) 0.167(3) 0.039 Uiso 1 1 d D . .
C1 C 0.0814(4) 0.9250(3) 0.1089(2) 0.0236(7) Uani 1 1 d . . .
H1A H -0.0004 0.9758 0.1061 0.028 Uiso 1 1 calc R . .
H1B H 0.1061 0.9130 0.1750 0.028 Uiso 1 1 calc R . .
C3 C 0.3402(4) 1.0022(3) 0.1266(2) 0.0255(7) Uani 1 1 d . . .
H3A H 0.3517 0.9600 0.1815 0.031 Uiso 1 1 calc R . .
H3B H 0.2986 1.0646 0.1482 0.031 Uiso 1 1 calc R . .
C4 C 0.5032(4) 1.0173(3) 0.0819(3) 0.0294(8) Uani 1 1 d . . .
H4A H 0.4976 1.0719 0.0382 0.035 Uiso 1 1 calc R . .
H4B H 0.5813 1.0335 0.1307 0.035 Uiso 1 1 calc R . .
C6 C 0.6198(5) 0.9504(3) -0.0632(3) 0.0336(9) Uani 1 1 d . . .
H6A H 0.6725 0.8922 -0.0875 0.040 Uiso 1 1 calc R . .
H6B H 0.6999 1.0020 -0.0593 0.040 Uiso 1 1 calc R . .
C7 C 0.4884(5) 0.9807(3) -0.1297(3) 0.0361(9) Uani 1 1 d . . .
H7A H 0.4570 1.0475 -0.1159 0.043 Uiso 1 1 calc R . .
H7B H 0.5291 0.9787 -0.1941 0.043 Uiso 1 1 calc R . .
C9 C 0.1957(5) 0.9701(3) -0.1115(3) 0.0312(9) Uani 1 1 d . . .
H9A H 0.1066 0.9243 -0.1156 0.037 Uiso 1 1 calc R . .
H9B H 0.1845 1.0169 -0.1627 0.037 Uiso 1 1 calc R . .
C10 C 0.1878(4) 1.0227(3) -0.0189(2) 0.0267(8) Uani 1 1 d . . .
H10A H 0.2636 1.0768 -0.0198 0.032 Uiso 1 1 calc R . .
H10B H 0.0802 1.0495 -0.0106 0.032 Uiso 1 1 calc R . .
C12 C 0.0166(4) 0.8342(2) 0.0657(2) 0.0217(7) Uani 1 1 d . . .
P1 P 0.12337(13) 0.70677(7) 0.35449(8) 0.0366(3) Uani 1 1 d . . .
F1 F 0.2170(4) 0.6423(2) 0.2802(2) 0.0603(8) Uani 1 1 d . . .
F2 F 0.0350(4) 0.7720(2) 0.4298(3) 0.0689(9) Uani 1 1 d . . .
F3 F -0.0360(3) 0.64764(19) 0.3360(2) 0.0489(7) Uani 1 1 d . . .
F4 F 0.1700(3) 0.6332(2) 0.4373(2) 0.0607(8) Uani 1 1 d . . .
F5 F 0.0748(5) 0.7796(3) 0.2746(3) 0.0829(11) Uani 1 1 d . . .
F6 F 0.2824(4) 0.7650(3) 0.3731(3) 0.0901(13) Uani 1 1 d . . .
O13 O 0.6717(3) 0.7696(3) 0.2277(2) 0.0532(9) Uani 1 1 d . . .
H13 H 0.7556 0.7834 0.1993 0.064 Uiso 1 1 calc R . .
C13 C 0.6691(6) 0.8184(6) 0.3155(4) 0.079(2) Uani 1 1 d . . .
H13A H 0.5704 0.8033 0.3481 0.119 Uiso 1 1 calc R . .
H13B H 0.6757 0.8877 0.3052 0.119 Uiso 1 1 calc R . .
H13C H 0.7595 0.7975 0.3531 0.119 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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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
O3 Mn1 O2 87.11(9) . . ?
O3 Mn1 O1 99.04(10) . 4_565 ?
O2 Mn1 O1 83.02(9) . 4_565 ?
O3 Mn1 N5 91.96(11) . . ?
O2 Mn1 N5 149.30(10) . . ?
O1 Mn1 N5 127.28(10) 4_565 . ?
O3 Mn1 N8 167.24(11) . . ?
O2 Mn1 N8 99.36(11) . . ?
O1 Mn1 N8 92.70(10) 4_565 . ?
N5 Mn1 N8 76.84(11) . . ?
O3 Mn1 N2 94.54(11) . . ?
O2 Mn1 N2 73.47(9) . . ?
O1 Mn1 N2 152.16(9) 4_565 . ?
N5 Mn1 N2 76.02(11) . . ?
N8 Mn1 N2 76.98(11) . . ?
O3 Mn1 O2 78.3(1) . 4_565 ?
O2 Mn1 O2 130.9(1) . 4_565 ?
O1 Mn1 O2 54.3(1) 4_565 4_565 ?
N5 Mn1 O2 78.5(1) . 4_565 ?
N8 Mn1 O2 105.0(1) . 4_565 ?
N2 Mn1 O2 153.3(1) . 4_565 ?
C12 O1 Mn1 99.5(2) . 4_465 ?
C12 O2 Mn1 118.4(2) . . ?
C1 N2 C3 111.8(3) . . ?
C1 N2 C10 112.0(3) . . ?
C3 N2 C10 112.6(3) . . ?
C1 N2 Mn1 107.2(2) . . ?
C3 N2 Mn1 103.4(2) . . ?
C10 N2 Mn1 109.24(19) . . ?
C4 N5 C6 113.7(3) . . ?
C4 N5 Mn1 113.5(2) . . ?
C6 N5 Mn1 103.9(2) . . ?
C4 N5 H5D 108.5 . . ?
C6 N5 H5D 108.5 . . ?
Mn1 N5 H5D 108.5 . . ?
C9 N8 C7 114.0(3) . . ?
C9 N8 Mn1 104.1(2) . . ?
C7 N8 Mn1 111.7(2) . . ?
C9 N8 H8D 109.0 . . ?
C7 N8 H8D 109.0 . . ?
Mn1 N8 H8D 109.0 . . ?
Mn1 O3 H3D 132(3) . . ?
Mn1 O3 H3E 107(3) . . ?
H3D O3 H3E 118(5) . . ?
N2 C1 C12 111.8(3) . . ?
N2 C1 H1A 109.3 . . ?
C12 C1 H1A 109.2 . . ?
N2 C1 H1B 109.2 . . ?
C12 C1 H1B 109.3 . . ?
H1A C1 H1B 107.9 . . ?
N2 C3 C4 112.0(3) . . ?
N2 C3 H3A 109.2 . . ?
C4 C3 H3A 109.2 . . ?
N2 C3 H3B 109.2 . . ?
C4 C3 H3B 109.2 . . ?
H3A C3 H3B 107.9 . . ?
N5 C4 C3 111.5(3) . . ?
N5 C4 H4A 109.3 . . ?
C3 C4 H4A 109.3 . . ?
N5 C4 H4B 109.3 . . ?
C3 C4 H4B 109.3 . . ?
H4A C4 H4B 108.0 . . ?
N5 C6 C7 111.6(3) . . ?
N5 C6 H6A 109.3 . . ?
C7 C6 H6A 109.3 . . ?
N5 C6 H6B 109.3 . . ?
C7 C6 H6B 109.3 . . ?
H6A C6 H6B 108.0 . . ?
N8 C7 C6 111.9(3) . . ?
N8 C7 H7A 109.2 . . ?
C6 C7 H7A 109.2 . . ?
N8 C7 H7B 109.2 . . ?
C6 C7 H7B 109.2 . . ?
H7A C7 H7B 107.9 . . ?
N8 C9 C10 111.6(3) . . ?
N8 C9 H9A 109.3 . . ?
C10 C9 H9A 109.3 . . ?
N8 C9 H9B 109.3 . . ?
C10 C9 H9B 109.3 . . ?
H9A C9 H9B 108.0 . . ?
N2 C10 C9 112.2(3) . . ?
N2 C10 H10A 109.2 . . ?
C9 C10 H10A 109.2 . . ?
N2 C10 H10B 109.2 . . ?
C9 C10 H10B 109.2 . . ?
H10A C10 H10B 107.9 . . ?
O2 C12 O1 121.4(3) . . ?
O2 C12 C1 119.6(3) . . ?
O1 C12 C1 119.0(3) . . ?
F5 P1 F6 90.8(2) . . ?
F5 P1 F2 90.4(2) . . ?
F6 P1 F2 89.3(2) . . ?
F5 P1 F3 89.55(19) . . ?
F6 P1 F3 179.6(2) . . ?
F2 P1 F3 90.81(16) . . ?
F5 P1 F1 90.1(2) . . ?
F6 P1 F1 89.01(19) . . ?
F2 P1 F1 178.28(19) . . ?
F3 P1 F1 90.82(16) . . ?
F5 P1 F4 178.8(2) . . ?
F6 P1 F4 89.6(2) . . ?
F2 P1 F4 88.49(19) . . ?
F3 P1 F4 90.02(15) . . ?
F1 P1 F4 90.98(17) . . ?
C13 O13 H13 109.5 . . ?
O13 C13 H13A 109.5 . . ?
O13 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
O13 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 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 O3 2.181(3) . ?
Mn1 O2 2.214(2) . ?
Mn1 O1 2.241(2) 4_565 ?
Mn1 N5 2.281(3) . ?
Mn1 N8 2.289(3) . ?
Mn1 N2 2.358(3) . ?
Mn1 O2 2.558(2) 4_565 ?
O1 C12 1.266(4) . ?
O1 Mn1 2.241(2) 4_465 ?
O2 C12 1.264(4) . ?
N2 C1 1.475(4) . ?
N2 C3 1.484(4) . ?
N2 C10 1.495(4) . ?
N5 C4 1.487(5) . ?
N5 C6 1.489(5) . ?
N5 H5D 0.9300 . ?
N8 C9 1.483(5) . ?
N8 C7 1.485(5) . ?
N8 H8D 0.9300 . ?
O3 H3D 0.838(5) . ?
O3 H3E 0.839(5) . ?
C1 C12 1.514(5) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C3 C4 1.534(5) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C6 C7 1.526(6) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C9 C10 1.524(5) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
P1 F5 1.590(3) . ?
P1 F6 1.592(3) . ?
P1 F2 1.602(3) . ?
P1 F3 1.601(3) . ?
P1 F1 1.607(3) . ?
P1 F4 1.623(3) . ?
O13 C13 1.438(6) . ?
O13 H13 0.8400 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N5 H5D O1 0.93 2.36 3.208(4) 152.2 1_655
N8 H8D F3 0.93 2.57 3.361(4) 143.1 4_565
O3 H3D F1 0.838(5) 2.127(13) 2.946(4) 166(4) .
O3 H3E O13 0.839(5) 1.91(3) 2.668(4) 149(5) .
O13 H13 O1 0.84 2.04 2.800(4) 150.4 1_655
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
O3 Mn1 O2 C12 78.9(3) . . . . ?
O1 Mn1 O2 C12 178.4(3) 4_565 . . . ?
N5 Mn1 O2 C12 -10.1(4) . . . . ?
N8 Mn1 O2 C12 -90.0(3) . . . . ?
N2 Mn1 O2 C12 -16.7(2) . . . . ?
O3 Mn1 N2 C1 -60.1(2) . . . . ?
O2 Mn1 N2 C1 25.5(2) . . . . ?
O1 Mn1 N2 C1 59.1(3) 4_565 . . . ?
N5 Mn1 N2 C1 -151.0(2) . . . . ?
N8 Mn1 N2 C1 129.6(2) . . . . ?
O3 Mn1 N2 C3 58.2(2) . . . . ?
O2 Mn1 N2 C3 143.8(2) . . . . ?
O1 Mn1 N2 C3 177.4(2) 4_565 . . . ?
N5 Mn1 N2 C3 -32.70(19) . . . . ?
N8 Mn1 N2 C3 -112.1(2) . . . . ?
O3 Mn1 N2 C10 178.3(2) . . . . ?
O2 Mn1 N2 C10 -96.0(2) . . . . ?
O1 Mn1 N2 C10 -62.5(3) 4_565 . . . ?
N5 Mn1 N2 C10 87.4(2) . . . . ?
N8 Mn1 N2 C10 8.0(2) . . . . ?
O3 Mn1 N5 C4 -84.1(2) . . . . ?
O2 Mn1 N5 C4 3.5(4) . . . . ?
O1 Mn1 N5 C4 172.9(2) 4_565 . . . ?
N8 Mn1 N5 C4 89.7(3) . . . . ?
N2 Mn1 N5 C4 10.1(2) . . . . ?
O3 Mn1 N5 C6 151.8(2) . . . . ?
O2 Mn1 N5 C6 -120.6(2) . . . . ?
O1 Mn1 N5 C6 48.9(3) 4_565 . . . ?
N8 Mn1 N5 C6 -34.4(2) . . . . ?
N2 Mn1 N5 C6 -114.0(2) . . . . ?
O3 Mn1 N8 C9 -81.9(5) . . . . ?
O2 Mn1 N8 C9 37.8(2) . . . . ?
O1 Mn1 N8 C9 121.2(2) 4_565 . . . ?
N5 Mn1 N8 C9 -111.1(2) . . . . ?
N2 Mn1 N8 C9 -32.7(2) . . . . ?
O3 Mn1 N8 C7 41.5(6) . . . . ?
O2 Mn1 N8 C7 161.3(2) . . . . ?
O1 Mn1 N8 C7 -115.4(2) 4_565 . . . ?
N5 Mn1 N8 C7 12.3(2) . . . . ?
N2 Mn1 N8 C7 90.8(2) . . . . ?
C3 N2 C1 C12 -144.6(3) . . . . ?
C10 N2 C1 C12 87.9(3) . . . . ?
Mn1 N2 C1 C12 -31.9(3) . . . . ?
C1 N2 C3 C4 167.7(3) . . . . ?
C10 N2 C3 C4 -65.1(4) . . . . ?
Mn1 N2 C3 C4 52.7(3) . . . . ?
C6 N5 C4 C3 133.2(3) . . . . ?
Mn1 N5 C4 C3 14.6(4) . . . . ?
N2 C3 C4 N5 -47.3(4) . . . . ?
C4 N5 C6 C7 -70.3(4) . . . . ?
Mn1 N5 C6 C7 53.7(3) . . . . ?
C9 N8 C7 C6 130.1(3) . . . . ?
Mn1 N8 C7 C6 12.5(4) . . . . ?
N5 C6 C7 N8 -45.8(4) . . . . ?
C7 N8 C9 C10 -66.7(4) . . . . ?
Mn1 N8 C9 C10 55.2(3) . . . . ?
C1 N2 C10 C9 -100.1(3) . . . . ?
C3 N2 C10 C9 132.8(3) . . . . ?
Mn1 N2 C10 C9 18.5(3) . . . . ?
N8 C9 C10 N2 -51.3(4) . . . . ?
Mn1 O2 C12 O1 -176.1(2) . . . . ?
Mn1 O2 C12 C1 3.7(4) . . . . ?
Mn1 O1 C12 O2 -2.1(4) 4_465 . . . ?
Mn1 O1 C12 C1 178.0(3) 4_465 . . . ?
N2 C1 C12 O2 21.2(4) . . . . ?
N2 C1 C12 O1 -159.0(3) . . . . ?
