#------------------------------------------------------------------------------
#$Date: 2016-03-23 01:26:45 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179141 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/02/4310223.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_4310223
loop_
_publ_author_name
'Carlos Platas-Iglesias'
'Lea Vaiana'
'David Esteban-Gómez'
'Fernando Avecilla'
'José Antonio Real'
'Andrés de Blas'
'Teresa Rodríguez-Blas'
_publ_section_title
;
Electronic Structure Study of Seven-Coordinate First-Row Transition Metal
Complexes Derived from 1,10-Diaza-15-crown-5: A Successful Marriage of
Theory with Experiment
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9704
_journal_page_last               9713
_journal_paper_doi               10.1021/ic051119h
_journal_volume                  44
_journal_year                    2005
_chemical_formula_moiety         'C24 H36 Mn N4 O3, 2(C2 H3 N), 2(N O3)'
_chemical_formula_sum            'C28 H42 Mn N8 O9'
_chemical_formula_weight         689.64
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_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_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 91.996(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.225(2)
_cell_length_b                   16.126(3)
_cell_length_c                   16.872(3)
_cell_measurement_temperature    293(2)
_cell_volume                     3324.1(10)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0688
_diffrn_reflns_av_sigmaI/netI    0.1089
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            9517
_diffrn_reflns_theta_full        26.38
_diffrn_reflns_theta_max         26.38
_diffrn_reflns_theta_min         2.09
_exptl_absorpt_coefficient_mu    0.459
_exptl_absorpt_correction_T_max  0.9819
_exptl_absorpt_correction_T_min  0.8745
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs (Scheldrick, 1996)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.378
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1452
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.312
_refine_diff_density_min         -0.495
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.992
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     212
_refine_ls_number_reflns         3394
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.992
_refine_ls_R_factor_all          0.1795
_refine_ls_R_factor_gt           0.0610
_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)+(0.1014P)²+0.2169P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1573
_refine_ls_wR_factor_ref         0.2066
_reflns_number_gt                1457
_reflns_number_total             3394
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic051119hsi20050706_070852_1.cif
_cod_data_source_block           Compound1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_original_cell_volume        3324.1(11)
_cod_database_code               4310223
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 1.0000 0.04925(6) 0.2500 0.0498(4) Uani 1 2 d S . .
N1 N 1.1712(4) 0.0003(4) 0.2937(3) 0.0845(14) Uani 1 1 d . . .
O1 O 1.0000 -0.0891(4) 0.2500 0.111(2) Uani 1 2 d S . .
C1 C 1.2453(5) -0.0214(4) 0.2289(3) 0.0854(18) Uani 1 1 d . . .
H1A H 1.2124 -0.0657 0.1974 0.103 Uiso 1 1 calc R . .
H1B H 1.3138 -0.0419 0.2520 0.103 Uiso 1 1 calc R . .
N2 N 1.0782(4) 0.0521(4) 0.1278(3) 0.0644(12) Uani 1 1 d . . .
H2N H 1.082(4) 0.001(3) 0.112(3) 0.059(17) Uiso 1 1 d . . .
H1N H 1.036(4) 0.075(3) 0.097(3) 0.067(19) Uiso 1 1 d . . .
O2 O 1.0895(3) 0.1604(3) 0.2947(3) 0.0943(13) Uani 1 1 d . . .
C2 C 1.2690(4) 0.0504(3) 0.1753(3) 0.0690(14) Uani 1 1 d . . .
N3 N 1.0920(4) -0.1662(4) 0.0391(3) 0.0792(14) Uani 1 1 d . . .
C3 C 1.3746(5) 0.0828(4) 0.1713(4) 0.0849(18) Uani 1 1 d . . .
H3 H 1.4311 0.0588 0.2017 0.102 Uiso 1 1 calc R . .
O3 O 1.0437(6) -0.2095(4) -0.0099(4) 0.173(3) Uani 1 1 d . . .
O4 O 1.0827(4) -0.0941(3) 0.0239(3) 0.1269(19) Uani 1 1 d . . .
C4 C 1.3967(6) 0.1483(5) 0.1241(5) 0.109(2) Uani 1 1 d . . .
H4 H 1.4678 0.1686 0.1221 0.131 Uiso 1 1 calc R . .
O5 O 1.1383(5) -0.1929(5) 0.0944(4) 0.179(3) Uani 1 1 d . . .
C5 C 1.3174(7) 0.1832(5) 0.0810(6) 0.135(3) Uani 1 1 d . . .
H5 H 1.3322 0.2295 0.0503 0.162 Uiso 1 1 calc R . .
C6 C 1.2114(6) 0.1514(4) 0.0810(4) 0.109(2) Uani 1 1 d . . .
H6 H 1.1563 0.1759 0.0497 0.131 Uiso 1 1 calc R . .
C7 C 1.1881(4) 0.0844(3) 0.1269(3) 0.0593(13) Uani 1 1 d . . .
C8 C 1.1486(7) -0.0742(6) 0.3390(5) 0.140(4) Uani 1 1 d . . .
H8A H 1.1089 -0.0595 0.3858 0.168 Uiso 1 1 calc R . .
H8B H 1.2170 -0.0999 0.3564 0.168 Uiso 1 1 calc R . .
C9 C 1.0818(8) -0.1351(5) 0.2895(7) 0.172(5) Uani 1 1 d . . .
H9A H 1.1275 -0.1626 0.2517 0.206 Uiso 1 1 calc R . .
H9B H 1.0498 -0.1768 0.3230 0.206 Uiso 1 1 calc R . .
C10 C 1.2193(6) 0.0628(8) 0.3467(4) 0.136(3) Uani 1 1 d . . .
H10A H 1.2975 0.0528 0.3525 0.163 Uiso 1 1 calc R . .
H10B H 1.1886 0.0565 0.3986 0.163 Uiso 1 1 calc R . .
C11 C 1.2012(6) 0.1510(6) 0.3189(5) 0.136(4) Uani 1 1 d . . .
H11A H 1.2195 0.1893 0.3617 0.164 Uiso 1 1 calc R . .
H11B H 1.2477 0.1630 0.2750 0.164 Uiso 1 1 calc R . .
C12 C 1.0612(3) 0.2367(2) 0.2574(3) 0.151(4) Uani 1 1 d . . .
H12A H 1.0982 0.2420 0.2078 0.181 Uiso 1 1 calc R . .
H12B H 1.0828 0.2828 0.2914 0.181 Uiso 1 1 calc R . .
C1S C 1.0227(3) -0.4049(2) -0.0822(3) 0.098(2) Uani 1 1 d R . .
C2S C 1.1153(3) -0.4051(2) -0.0285(3) 0.111(2) Uani 1 1 d R . .
H2S1 H 1.1014 -0.4412 0.0153 0.166 Uiso 1 1 calc R . .
H2S2 H 1.1285 -0.3499 -0.0093 0.166 Uiso 1 1 calc R . .
H2S3 H 1.1783 -0.4245 -0.0554 0.166 Uiso 1 1 calc R . .
N1S N 0.9507(6) -0.4042(5) -0.1243(5) 0.152(3) Uani 1 1 d . . .
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'
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
O2 Mn1 O2 72.2(3) . 2_755 ?
O2 Mn1 O1 143.89(13) . . ?
O2 Mn1 O1 143.89(13) 2_755 . ?
O2 Mn1 N2 94.17(17) . . ?
O2 Mn1 N2 84.0(2) 2_755 . ?
O1 Mn1 N2 91.16(16) . . ?
O2 Mn1 N2 84.0(2) . 2_755 ?
O2 Mn1 N2 94.17(17) 2_755 2_755 ?
O1 Mn1 N2 91.16(16) . 2_755 ?
N2 Mn1 N2 177.7(3) . 2_755 ?
O2 Mn1 N1 143.86(19) . 2_755 ?
O2 Mn1 N1 74.87(19) 2_755 2_755 ?
O1 Mn1 N1 70.23(15) . 2_755 ?
N2 Mn1 N1 96.88(16) . 2_755 ?
N2 Mn1 N1 83.91(18) 2_755 2_755 ?
O2 Mn1 N1 74.87(19) . . ?
O2 Mn1 N1 143.86(19) 2_755 . ?
O1 Mn1 N1 70.23(15) . . ?
N2 Mn1 N1 83.91(18) . . ?
N2 Mn1 N1 96.88(16) 2_755 . ?
N1 Mn1 N1 140.5(3) 2_755 . ?
C8 N1 C10 109.1(7) . . ?
C8 N1 C1 108.9(5) . . ?
C10 N1 C1 111.8(5) . . ?
C8 N1 Mn1 105.1(4) . . ?
C10 N1 Mn1 107.4(4) . . ?
C1 N1 Mn1 114.2(3) . . ?
C9 O1 C9 115.8(10) 2_755 . ?
C9 O1 Mn1 122.1(5) 2_755 . ?
C9 O1 Mn1 122.1(5) . . ?
N1 C1 C2 113.4(4) . . ?
N1 C1 H1A 108.9 . . ?
C2 C1 H1A 108.9 . . ?
N1 C1 H1B 108.9 . . ?
C2 C1 H1B 108.9 . . ?
H1A C1 H1B 107.7 . . ?
C7 N2 Mn1 115.6(3) . . ?
C7 N2 H2N 107(3) . . ?
Mn1 N2 H2N 106(3) . . ?
C7 N2 H1N 114(4) . . ?
Mn1 N2 H1N 108(4) . . ?
H2N N2 H1N 106(5) . . ?
C11 O2 C12 115.9(5) . . ?
C11 O2 Mn1 118.0(4) . . ?
C12 O2 Mn1 116.1(3) . . ?
C7 C2 C3 118.1(5) . . ?
C7 C2 C1 121.0(5) . . ?
C3 C2 C1 120.9(5) . . ?
O5 N3 O4 125.1(7) . . ?
O5 N3 O3 123.1(8) . . ?
O4 N3 O3 111.8(7) . . ?
C4 C3 C2 121.5(6) . . ?
C4 C3 H3 119.3 . . ?
C2 C3 H3 119.3 . . ?
C5 C4 C3 119.9(6) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C4 C5 C6 120.6(7) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 H5 119.7 . . ?
C7 C6 C5 120.3(7) . . ?
C7 C6 H6 119.9 . . ?
C5 C6 H6 119.9 . . ?
C6 C7 C2 119.5(5) . . ?
C6 C7 N2 120.3(5) . . ?
C2 C7 N2 120.1(5) . . ?
N1 C8 C9 110.7(7) . . ?
N1 C8 H8A 109.5 . . ?
C9 C8 H8A 109.5 . . ?
N1 C8 H8B 109.5 . . ?
C9 C8 H8B 109.5 . . ?
H8A C8 H8B 108.1 . . ?
O1 C9 C8 106.5(7) . . ?
O1 C9 H9A 110.4 . . ?
C8 C9 H9A 110.4 . . ?
O1 C9 H9B 110.4 . . ?
C8 C9 H9B 110.4 . . ?
H9A C9 H9B 108.6 . . ?
N1 C10 C11 114.0(6) . . ?
N1 C10 H10A 108.7 . . ?
C11 C10 H10A 108.7 . . ?
N1 C10 H10B 108.7 . . ?
C11 C10 H10B 108.7 . . ?
H10A C10 H10B 107.6 . . ?
O2 C11 C10 108.6(6) . . ?
O2 C11 H11A 110.0 . . ?
C10 C11 H11A 110.0 . . ?
O2 C11 H11B 110.0 . . ?
C10 C11 H11B 110.0 . . ?
H11A C11 H11B 108.3 . . ?
O2 C12 C12 107.4(3) . 2_755 ?
O2 C12 H12A 110.2 . . ?
C12 C12 H12A 110.2 2_755 . ?
O2 C12 H12B 110.2 . . ?
C12 C12 H12B 110.2 2_755 . ?
H12A C12 H12B 108.5 . . ?
N1S C1S C2S 179.5(0) . . ?
C1S C2S H2S1 109.5 . . ?
C1S C2S H2S2 109.5 . . ?
H2S1 C2S H2S2 109.5 . . ?
C1S C2S H2S3 109.5 . . ?
H2S1 C2S H2S3 109.5 . . ?
H2S2 C2S H2S3 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 O2 2.218(4) . ?
Mn1 O2 2.218(4) 2_755 ?
Mn1 O1 2.231(6) . ?
Mn1 N2 2.303(4) . ?
Mn1 N2 2.303(4) 2_755 ?
Mn1 N1 2.332(4) 2_755 ?
Mn1 N1 2.332(4) . ?
N1 C8 1.457(9) . ?
N1 C10 1.458(10) . ?
N1 C1 1.486(6) . ?
O1 C9 1.396(9) 2_755 ?
O1 C9 1.396(9) . ?
C1 C2 1.503(7) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
N2 C7 1.441(6) . ?
N2 H2N 0.86(5) . ?
N2 H1N 0.81(5) . ?
O2 C11 1.419(8) . ?
O2 C12 1.419(6) . ?
C2 C7 1.373(7) . ?
C2 C3 1.397(7) . ?
N3 O5 1.156(7) . ?
N3 O4 1.195(6) . ?
N3 O3 1.219(7) . ?
C3 C4 1.356(9) . ?
C3 H3 0.9300 . ?
C4 C5 1.318(10) . ?
C4 H4 0.9300 . ?
C5 C6 1.394(9) . ?
C5 H5 0.9300 . ?
C6 C7 1.365(7) . ?
C6 H6 0.9300 . ?
C8 C9 1.510(13) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.512(11) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 C12 1.509(8) 2_755 ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C1S N1S 1.112(0) . ?
C1S C2S 1.4248 . ?
C2S H2S1 0.9600 . ?
C2S H2S2 0.9600 . ?
C2S H2S3 0.9600 . ?
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
N2 H2N O4 0.86(5) 2.14(5) 2.940(8) 153(4) .
N2 H1N O4 0.81(5) 2.48(5) 3.245(7) 158(5) 5_755
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
O2 Mn1 N1 C8 134.8(5) . . . . ?
O2 Mn1 N1 C8 159.8(5) 2_755 . . . ?
O1 Mn1 N1 C8 -35.8(5) . . . . ?
N2 Mn1 N1 C8 -129.2(5) . . . . ?
N2 Mn1 N1 C8 53.0(5) 2_755 . . . ?
N1 Mn1 N1 C8 -35.8(5) 2_755 . . . ?
O2 Mn1 N1 C10 18.7(4) . . . . ?
O2 Mn1 N1 C10 43.7(6) 2_755 . . . ?
O1 Mn1 N1 C10 -151.9(5) . . . . ?
N2 Mn1 N1 C10 114.7(5) . . . . ?
N2 Mn1 N1 C10 -63.1(5) 2_755 . . . ?
N1 Mn1 N1 C10 -151.9(5) 2_755 . . . ?
O2 Mn1 N1 C1 -105.9(4) . . . . ?
O2 Mn1 N1 C1 -80.9(5) 2_755 . . . ?
O1 Mn1 N1 C1 83.5(4) . . . . ?
N2 Mn1 N1 C1 -9.9(4) . . . . ?
N2 Mn1 N1 C1 172.3(4) 2_755 . . . ?
N1 Mn1 N1 C1 83.5(4) 2_755 . . . ?
O2 Mn1 O1 C9 179.1(5) . . . 2_755 ?
O2 Mn1 O1 C9 -0.9(5) 2_755 . . 2_755 ?
N2 Mn1 O1 C9 -82.2(5) . . . 2_755 ?
N2 Mn1 O1 C9 97.8(5) 2_755 . . 2_755 ?
N1 Mn1 O1 C9 14.7(5) 2_755 . . 2_755 ?
N1 Mn1 O1 C9 -165.3(5) . . . 2_755 ?
O2 Mn1 O1 C9 -0.9(5) . . . . ?
O2 Mn1 O1 C9 179.1(5) 2_755 . . . ?
N2 Mn1 O1 C9 97.8(5) . . . . ?
N2 Mn1 O1 C9 -82.2(5) 2_755 . . . ?
N1 Mn1 O1 C9 -165.3(5) 2_755 . . . ?
N1 Mn1 O1 C9 14.7(5) . . . . ?
C8 N1 C1 C2 176.7(6) . . . . ?
C10 N1 C1 C2 -62.7(7) . . . . ?
Mn1 N1 C1 C2 59.6(6) . . . . ?
O2 Mn1 N2 C7 31.3(5) . . . . ?
O2 Mn1 N2 C7 102.9(5) 2_755 . . . ?
O1 Mn1 N2 C7 -113.0(4) . . . . ?
N1 Mn1 N2 C7 176.8(5) 2_755 . . . ?
N1 Mn1 N2 C7 -43.0(5) . . . . ?
O2 Mn1 O2 C11 -159.2(6) 2_755 . . . ?
O1 Mn1 O2 C11 20.8(6) . . . . ?
N2 Mn1 O2 C11 -76.9(5) . . . . ?
N2 Mn1 O2 C11 104.4(5) 2_755 . . . ?
N1 Mn1 O2 C11 175.4(5) 2_755 . . . ?
N1 Mn1 O2 C11 5.6(5) . . . . ?
O2 Mn1 O2 C12 -14.8(2) 2_755 . . . ?
O1 Mn1 O2 C12 165.2(2) . . . . ?
N2 Mn1 O2 C12 67.4(3) . . . . ?
N2 Mn1 O2 C12 -111.2(3) 2_755 . . . ?
N1 Mn1 O2 C12 -40.2(4) 2_755 . . . ?
N1 Mn1 O2 C12 150.0(3) . . . . ?
N1 C1 C2 C7 -67.2(7) . . . . ?
N1 C1 C2 C3 115.0(6) . . . . ?
C7 C2 C3 C4 3.1(8) . . . . ?
C1 C2 C3 C4 -179.0(6) . . . . ?
C2 C3 C4 C5 0.4(11) . . . . ?
C3 C4 C5 C6 -2.5(13) . . . . ?
C4 C5 C6 C7 1.2(13) . . . . ?
C5 C6 C7 C2 2.4(10) . . . . ?
C5 C6 C7 N2 179.1(7) . . . . ?
C3 C2 C7 C6 -4.4(8) . . . . ?
C1 C2 C7 C6 177.7(6) . . . . ?
C3 C2 C7 N2 178.9(5) . . . . ?
C1 C2 C7 N2 0.9(8) . . . . ?
Mn1 N2 C7 C6 -121.5(6) . . . . ?
Mn1 N2 C7 C2 55.2(6) . . . . ?
C10 N1 C8 C9 170.6(7) . . . . ?
C1 N1 C8 C9 -67.1(8) . . . . ?
Mn1 N1 C8 C9 55.7(7) . . . . ?
C9 O1 C9 C8 -170.1(8) 2_755 . . . ?
Mn1 O1 C9 C8 9.9(8) . . . . ?
N1 C8 C9 O1 -44.1(9) . . . . ?
C8 N1 C10 C11 -154.3(6) . . . . ?
C1 N1 C10 C11 85.2(7) . . . . ?
Mn1 N1 C10 C11 -40.9(7) . . . . ?
C12 O2 C11 C10 -172.3(5) . . . . ?
Mn1 O2 C11 C10 -27.9(8) . . . . ?
N1 C10 C11 O2 46.4(8) . . . . ?
C11 O2 C12 C12 -175.5(5) . . . 2_755 ?
Mn1 O2 C12 C12 39.3(5) . . . 2_755 ?
