#------------------------------------------------------------------------------
#$Date: 2016-03-23 01:24:16 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179139 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/00/4310089.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_4310089
loop_
_publ_author_name
'Chun-Long Chen'
'Andrea M. Goforth'
'Mark D. Smith'
'Cheng-Yong Su'
'Hans-Conrad zur Loye'
_publ_section_title
;
Non-Interpenetrated Square-Grid Coordination Polymers Synthesized Using an
Extremely Long N,N'-Type Ligand
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8762
_journal_page_last               8769
_journal_paper_doi               10.1021/ic051068o
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C44 H40 Mn N14 O6'
_chemical_formula_weight         915.84
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 90.6880(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.5036(5)
_cell_length_b                   23.8157(13)
_cell_length_c                   10.2711(6)
_cell_measurement_reflns_used    7678
_cell_measurement_temperature    150(1)
_cell_measurement_theta_max      24.974
_cell_measurement_theta_min      2.396
_cell_volume                     2079.9(2)
_computing_cell_refinement       'SAINT+ NT V6.22 (Bruker, 2001)'
_computing_data_collection       'SMART NT V5.625 (Bruker, 1998)'
_computing_data_reduction        'SAINT+ NT V6.22'
_computing_molecular_graphics    'SHELXTL V6.1 (Sheldrick, 2000)'
_computing_publication_material  'SHELXTL V6.1'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(1)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART APEX CCD diffractometer'
_diffrn_measurement_method       '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  0.0511
_diffrn_reflns_av_sigmaI/netI    0.0422
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            18014
_diffrn_reflns_theta_full        24.11
_diffrn_reflns_theta_max         24.11
_diffrn_reflns_theta_min         1.71
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.387
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.462
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             950
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.681
_refine_diff_density_min         -0.276
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     297
_refine_ls_number_reflns         3305
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0608
_refine_ls_R_factor_gt           0.0489
_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)+(0.0777P)²+0.3771P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1237
_refine_ls_wR_factor_ref         0.1303
_reflns_number_gt                2716
_reflns_number_total             3305
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic051068osi20050629_090435_2.cif
_cod_data_source_block           Complex1
_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.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4310089
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 0.0000 0.0000 0.5000 0.0239(2) Uani 1 2 d S . .
C1 C 0.2682(3) 0.04271(12) 0.3033(3) 0.0280(7) Uani 1 1 d . . .
H1 H 0.3406 0.0442 0.3744 0.034 Uiso 1 1 calc R . .
C2 C 0.1698(3) 0.04856(13) 0.1062(3) 0.0339(7) Uani 1 1 d . . .
H2 H 0.1571 0.0545 0.0152 0.041 Uiso 1 1 calc R . .
C3 C 0.0605(4) 0.03033(13) 0.1896(3) 0.0336(7) Uani 1 1 d . . .
H3 H -0.0447 0.0212 0.1658 0.040 Uiso 1 1 calc R . .
C4 C 0.4518(3) 0.07745(12) 0.1350(3) 0.0269(7) Uani 1 1 d . . .
C5 C 0.5531(4) 0.10511(14) 0.2204(3) 0.0383(8) Uani 1 1 d . . .
H5 H 0.5250 0.1100 0.3089 0.046 Uiso 1 1 calc R . .
C6 C 0.6947(4) 0.12541(14) 0.1765(3) 0.0377(8) Uani 1 1 d . . .
H6 H 0.7639 0.1440 0.2358 0.045 Uiso 1 1 calc R . .
C7 C 0.7385(3) 0.11929(12) 0.0471(3) 0.0269(7) Uani 1 1 d . . .
C8 C 0.6359(3) 0.09085(12) -0.0363(3) 0.0267(7) Uani 1 1 d . . .
H8 H 0.6639 0.0855 -0.1246 0.032 Uiso 1 1 calc R . .
C9 C 0.4943(3) 0.07038(12) 0.0070(3) 0.0282(7) Uani 1 1 d . . .
H9 H 0.4257 0.0513 -0.0517 0.034 Uiso 1 1 calc R . .
C10 C 0.8879(3) 0.14372(12) 0.0000(3) 0.0289(7) Uani 1 1 d . . .
C11 C 0.9323(4) 0.13633(17) -0.1394(3) 0.0500(10) Uani 1 1 d . . .
H11A H 1.0378 0.1517 -0.1529 0.075 Uiso 1 1 calc R . .
H11B H 0.8566 0.1562 -0.1954 0.075 Uiso 1 1 calc R . .
H11C H 0.9316 0.0963 -0.1613 0.075 Uiso 1 1 calc R . .
C12 C 1.1587(5) 0.2049(2) 0.2754(4) 0.0712(14) Uani 1 1 d . . .
H12A H 1.0956 0.2360 0.3090 0.107 Uiso 1 1 calc R . .
H12B H 1.2580 0.2026 0.3246 0.107 Uiso 1 1 calc R . .
H12C H 1.1005 0.1696 0.2850 0.107 Uiso 1 1 calc R . .
C13 C 1.1923(3) 0.21471(12) 0.1348(3) 0.0290(7) Uani 1 1 d . . .
C14 C 1.3349(3) 0.24795(12) 0.1045(3) 0.0265(7) Uani 1 1 d . . .
C15 C 1.3623(4) 0.29788(13) 0.1699(3) 0.0334(7) Uani 1 1 d . . .
H15 H 1.2882 0.3106 0.2317 0.040 Uiso 1 1 calc R . .
C16 C 1.4954(3) 0.32954(13) 0.1469(3) 0.0327(7) Uani 1 1 d . . .
H16 H 1.5123 0.3639 0.1919 0.039 Uiso 1 1 calc R . .
C17 C 1.6028(3) 0.31079(12) 0.0586(3) 0.0264(7) Uani 1 1 d . . .
C18 C 1.5776(4) 0.26108(12) -0.0100(3) 0.0324(7) Uani 1 1 d . . .
H18 H 1.6514 0.2486 -0.0724 0.039 Uiso 1 1 calc R . .
C19 C 1.4438(3) 0.23018(12) 0.0142(3) 0.0307(7) Uani 1 1 d . . .
H19 H 1.4262 0.1961 -0.0318 0.037 Uiso 1 1 calc R . .
C20 C 1.7611(3) 0.39828(12) 0.0392(3) 0.0271(7) Uani 1 1 d . . .
H20 H 1.6760 0.4239 0.0460 0.032 Uiso 1 1 calc R . .
C21 C 1.9920(3) 0.36412(13) 0.0226(3) 0.0310(7) Uani 1 1 d . . .
H21 H 2.1031 0.3616 0.0157 0.037 Uiso 1 1 calc R . .
C22 C 1.8943(3) 0.31980(12) 0.0292(3) 0.0319(7) Uani 1 1 d . . .
H22 H 1.9223 0.2812 0.0265 0.038 Uiso 1 1 calc R . .
N1 N 0.1207(3) 0.02660(10) 0.3135(2) 0.0273(6) Uani 1 1 d . . .
N2 N 0.3042(3) 0.05679(10) 0.1802(2) 0.0259(6) Uani 1 1 d . . .
N3 N 0.9692(3) 0.17042(10) 0.0856(2) 0.0312(6) Uani 1 1 d . . .
N4 N 1.1082(3) 0.19587(11) 0.0413(2) 0.0313(6) Uani 1 1 d . . .
N5 N 1.7452(3) 0.34187(10) 0.0407(2) 0.0259(6) Uani 1 1 d . . .
N6 N 1.9093(3) 0.41326(10) 0.0272(2) 0.0276(6) Uani 1 1 d . . .
N7 N 0.3053(3) 0.03669(10) 0.6763(3) 0.0297(6) Uani 1 1 d . . .
O1 O 0.2380(3) 0.01366(11) 0.5830(2) 0.0529(7) Uani 1 1 d . . .
O2 O 0.2233(3) 0.06116(12) 0.7587(3) 0.0600(8) Uani 1 1 d . . .
O3 O 0.4487(3) 0.03674(10) 0.6858(3) 0.0504(7) 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
O1 Mn1 O1 180.0 3_556 . ?
O1 Mn1 N6 82.40(9) 3_556 4_366 ?
O1 Mn1 N6 97.59(9) . 4_366 ?
O1 Mn1 N6 97.60(9) 3_556 2_745 ?
O1 Mn1 N6 82.41(9) . 2_745 ?
N6 Mn1 N6 180.0 4_366 2_745 ?
O1 Mn1 N1 82.15(9) 3_556 3_556 ?
O1 Mn1 N1 97.85(9) . 3_556 ?
N6 Mn1 N1 89.56(8) 4_366 3_556 ?
N6 Mn1 N1 90.45(8) 2_745 3_556 ?
O1 Mn1 N1 97.84(9) 3_556 . ?
O1 Mn1 N1 82.15(9) . . ?
N6 Mn1 N1 90.44(8) 4_366 . ?
N6 Mn1 N1 89.56(8) 2_745 . ?
N1 Mn1 N1 180.0 3_556 . ?
N1 C1 N2 112.0(3) . . ?
N1 C1 H1 124.0 . . ?
N2 C1 H1 124.0 . . ?
C3 C2 N2 105.6(3) . . ?
C3 C2 H2 127.2 . . ?
N2 C2 H2 127.2 . . ?
C2 C3 N1 111.1(3) . . ?
C2 C3 H3 124.4 . . ?
N1 C3 H3 124.4 . . ?
C9 C4 C5 119.5(3) . . ?
C9 C4 N2 120.6(3) . . ?
C5 C4 N2 119.9(3) . . ?
C6 C5 C4 119.8(3) . . ?
C6 C5 H5 120.1 . . ?
C4 C5 H5 120.1 . . ?
C5 C6 C7 121.4(3) . . ?
C5 C6 H6 119.3 . . ?
C7 C6 H6 119.3 . . ?
C8 C7 C6 117.7(3) . . ?
C8 C7 C10 121.5(3) . . ?
C6 C7 C10 120.7(3) . . ?
C9 C8 C7 121.2(3) . . ?
C9 C8 H8 119.4 . . ?
C7 C8 H8 119.4 . . ?
C8 C9 C4 120.3(3) . . ?
C8 C9 H9 119.8 . . ?
C4 C9 H9 119.8 . . ?
N3 C10 C7 115.3(3) . . ?
N3 C10 C11 125.1(3) . . ?
C7 C10 C11 119.6(3) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 H12A 109.5 . . ?
C13 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C13 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N4 C13 C14 118.8(3) . . ?
N4 C13 C12 124.3(3) . . ?
C14 C13 C12 116.9(3) . . ?
C19 C14 C15 118.6(3) . . ?
C19 C14 C13 122.2(3) . . ?
C15 C14 C13 119.2(3) . . ?
C16 C15 C14 121.2(3) . . ?
C16 C15 H15 119.4 . . ?
C14 C15 H15 119.4 . . ?
C17 C16 C15 119.3(3) . . ?
C17 C16 H16 120.4 . . ?
C15 C16 H16 120.4 . . ?
C16 C17 C18 120.8(3) . . ?
C16 C17 N5 119.2(3) . . ?
C18 C17 N5 119.9(3) . . ?
C19 C18 C17 119.0(3) . . ?
C19 C18 H18 120.5 . . ?
C17 C18 H18 120.5 . . ?
C18 C19 C14 121.1(3) . . ?
C18 C19 H19 119.4 . . ?
C14 C19 H19 119.4 . . ?
N6 C20 N5 111.5(3) . . ?
N6 C20 H20 124.3 . . ?
N5 C20 H20 124.3 . . ?
C22 C21 N6 110.6(3) . . ?
C22 C21 H21 124.7 . . ?
N6 C21 H21 124.7 . . ?
C21 C22 N5 105.9(3) . . ?
C21 C22 H22 127.0 . . ?
N5 C22 H22 127.0 . . ?
C1 N1 C3 104.7(2) . . ?
C1 N1 Mn1 126.0(2) . . ?
C3 N1 Mn1 129.33(19) . . ?
C1 N2 C2 106.6(2) . . ?
C1 N2 C4 126.9(2) . . ?
C2 N2 C4 126.5(2) . . ?
C10 N3 N4 116.1(2) . . ?
C13 N4 N3 111.9(2) . . ?
C20 N5 C22 106.6(2) . . ?
C20 N5 C17 126.9(2) . . ?
C22 N5 C17 126.4(2) . . ?
C20 N6 C21 105.4(2) . . ?
C20 N6 Mn1 126.66(19) . 2_755 ?
C21 N6 Mn1 127.72(19) . 2_755 ?
O3 N7 O1 120.9(3) . . ?
O3 N7 O2 120.7(3) . . ?
O1 N7 O2 118.4(3) . . ?
N7 O1 Mn1 140.9(2) . . ?
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 O1 2.211(2) 3_556 ?
Mn1 O1 2.211(2) . ?
Mn1 N6 2.224(2) 4_366 ?
Mn1 N6 2.224(2) 2_745 ?
Mn1 N1 2.274(2) 3_556 ?
Mn1 N1 2.274(2) . ?
C1 N1 1.317(4) . ?
C1 N2 1.347(4) . ?
C1 H1 0.9500 . ?
C2 C3 1.344(4) . ?
C2 N2 1.380(4) . ?
C2 H2 0.9500 . ?
C3 N1 1.368(4) . ?
C3 H3 0.9500 . ?
C4 C9 1.378(4) . ?
C4 C5 1.389(4) . ?
C4 N2 1.430(3) . ?
C5 C6 1.378(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.392(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.392(4) . ?
C7 C10 1.484(4) . ?
C8 C9 1.377(4) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C10 N3 1.281(4) . ?
C10 C11 1.495(4) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.494(5) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 N4 1.272(4) . ?
C13 C14 1.485(4) . ?
C14 C19 1.384(4) . ?
C14 C15 1.384(4) . ?
C15 C16 1.383(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.369(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.393(4) . ?
C17 N5 1.433(4) . ?
C18 C19 1.380(4) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 N6 1.317(4) . ?
C20 N5 1.350(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.346(4) . ?
C21 N6 1.366(4) . ?
C21 H21 0.9500 . ?
C22 N5 1.378(4) . ?
C22 H22 0.9500 . ?
N3 N4 1.409(3) . ?
N6 Mn1 2.224(2) 2_755 ?
N7 O3 1.222(3) . ?
N7 O1 1.238(3) . ?
N7 O2 1.248(3) . ?
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 C2 C3 N1 -0.1(4) . . . . ?
C9 C4 C5 C6 0.3(5) . . . . ?
N2 C4 C5 C6 -179.5(3) . . . . ?
C4 C5 C6 C7 0.6(5) . . . . ?
C5 C6 C7 C8 -1.3(5) . . . . ?
C5 C6 C7 C10 177.1(3) . . . . ?
C6 C7 C8 C9 1.2(4) . . . . ?
C10 C7 C8 C9 -177.2(3) . . . . ?
C7 C8 C9 C4 -0.4(4) . . . . ?
C5 C4 C9 C8 -0.4(4) . . . . ?
N2 C4 C9 C8 179.4(3) . . . . ?
C8 C7 C10 N3 177.8(3) . . . . ?
C6 C7 C10 N3 -0.6(4) . . . . ?
C8 C7 C10 C11 -1.8(4) . . . . ?
C6 C7 C10 C11 179.8(3) . . . . ?
N4 C13 C14 C19 -48.0(4) . . . . ?
C12 C13 C14 C19 131.0(4) . . . . ?
N4 C13 C14 C15 133.2(3) . . . . ?
C12 C13 C14 C15 -47.7(4) . . . . ?
C19 C14 C15 C16 -0.3(5) . . . . ?
C13 C14 C15 C16 178.5(3) . . . . ?
C14 C15 C16 C17 -0.6(5) . . . . ?
C15 C16 C17 C18 1.4(5) . . . . ?
C15 C16 C17 N5 -176.2(3) . . . . ?
C16 C17 C18 C19 -1.3(5) . . . . ?
N5 C17 C18 C19 176.3(3) . . . . ?
C17 C18 C19 C14 0.4(5) . . . . ?
C15 C14 C19 C18 0.4(4) . . . . ?
C13 C14 C19 C18 -178.3(3) . . . . ?
N6 C21 C22 N5 -1.1(3) . . . . ?
N2 C1 N1 C3 0.5(3) . . . . ?
N2 C1 N1 Mn1 -178.90(17) . . . . ?
C2 C3 N1 C1 -0.2(3) . . . . ?
C2 C3 N1 Mn1 179.1(2) . . . . ?
O1 Mn1 N1 C1 177.1(2) 3_556 . . . ?
O1 Mn1 N1 C1 -2.9(2) . . . . ?
N6 Mn1 N1 C1 94.7(2) 4_366 . . . ?
N6 Mn1 N1 C1 -85.3(2) 2_745 . . . ?
O1 Mn1 N1 C3 -2.1(3) 3_556 . . . ?
O1 Mn1 N1 C3 177.9(3) . . . . ?
N6 Mn1 N1 C3 -84.5(3) 4_366 . . . ?
N6 Mn1 N1 C3 95.5(3) 2_745 . . . ?
N1 C1 N2 C2 -0.5(3) . . . . ?
N1 C1 N2 C4 178.2(2) . . . . ?
C3 C2 N2 C1 0.4(3) . . . . ?
C3 C2 N2 C4 -178.4(3) . . . . ?
C9 C4 N2 C1 155.2(3) . . . . ?
C5 C4 N2 C1 -25.1(4) . . . . ?
C9 C4 N2 C2 -26.3(4) . . . . ?
C5 C4 N2 C2 153.4(3) . . . . ?
C7 C10 N3 N4 -177.5(2) . . . . ?
C11 C10 N3 N4 2.1(4) . . . . ?
C14 C13 N4 N3 -173.8(2) . . . . ?
C12 C13 N4 N3 7.2(5) . . . . ?
C10 N3 N4 C13 -171.0(3) . . . . ?
N6 C20 N5 C22 0.2(3) . . . . ?
N6 C20 N5 C17 176.8(3) . . . . ?
C21 C22 N5 C20 0.5(3) . . . . ?
C21 C22 N5 C17 -176.0(3) . . . . ?
C16 C17 N5 C20 -39.1(4) . . . . ?
C18 C17 N5 C20 143.2(3) . . . . ?
C16 C17 N5 C22 136.8(3) . . . . ?
C18 C17 N5 C22 -40.9(4) . . . . ?
N5 C20 N6 C21 -0.9(3) . . . . ?
N5 C20 N6 Mn1 173.57(18) . . . 2_755 ?
C22 C21 N6 C20 1.2(3) . . . . ?
C22 C21 N6 Mn1 -173.1(2) . . . 2_755 ?
O3 N7 O1 Mn1 -176.8(2) . . . . ?
O2 N7 O1 Mn1 1.4(5) . . . . ?
N6 Mn1 O1 N7 43.5(4) 4_366 . . . ?
N6 Mn1 O1 N7 -136.5(4) 2_745 . . . ?
N1 Mn1 O1 N7 -47.1(4) 3_556 . . . ?
N1 Mn1 O1 N7 132.9(4) . . . . ?
