#------------------------------------------------------------------------------
#$Date: 2016-03-23 02:35:23 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179191 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/33/4313327.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_4313327
loop_
_publ_author_name
'Yilma Gultneh'
'Teshome B. Yisgedu'
'Yohannes T. Tesema'
'Ray J. Butcher'
_publ_section_title
;
 Dioxo-Bridged Dinuclear Manganese(III) and -(IV) Complexes of Pyridyl
 Donor Tripod Ligands: Combined Effects of Steric Substitution and Chelate
 Ring Size Variations on Structural, Spectroscopic, and Electrochemical
 Properties
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1857
_journal_page_last               1867
_journal_paper_doi               10.1021/ic020131w
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C23 H29 Cl2 Mn N5 O9'
_chemical_formula_weight         645.35
_chemical_name_systematic
;
  ?
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 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                 127.582(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.053(2)
_cell_length_b                   10.9427(9)
_cell_length_c                   15.5772(16)
_cell_measurement_reflns_used    54
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.42
_cell_measurement_theta_min      2.22
_cell_volume                     2843.9(5)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_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 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω 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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0428
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            3288
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.23
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.710
_exptl_absorpt_correction_T_max  0.8889
_exptl_absorpt_correction_T_min  0.6243
_exptl_absorpt_correction_type   SHELXA
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.507
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1332
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.64
_exptl_crystal_size_min          0.60
_refine_diff_density_max         0.258
_refine_diff_density_min         -0.209
_refine_diff_density_rms         0.048
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.92(5)
_refine_ls_extinction_coef       0.0016(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     429
_refine_ls_number_reflns         3288
_refine_ls_number_restraints     31
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0575
_refine_ls_R_factor_gt           0.0393
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0581P)²+0.2539P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0956
_refine_ls_wR_factor_ref         0.1085
_reflns_number_gt                2538
_reflns_number_total             3288
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic020131w_3.cif
_cod_data_source_block           ty-136a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4313327
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'
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
Mn Mn 0.95645(6) 0.46649(6) 0.16242(6) 0.0444(2) Uani 1 1 d . . .
Cl1 Cl 1.10356(10) 0.11434(13) 0.49397(13) 0.0721(4) Uani 1 1 d D . .
Cl2 Cl 1.27453(8) 0.52103(12) 0.46064(11) 0.0632(4) Uani 1 1 d D . .
O1W O 1.0627(3) 0.4238(6) 0.3329(4) 0.0653(13) Uani 1 1 d . . .
H1W1 H 1.066(4) 0.353(7) 0.379(6) 0.08(2) Uiso 1 1 d . . .
H1W2 H 1.090(3) 0.422(6) 0.338(5) 0.026(18) Uiso 1 1 d . . .
O11 O 1.0598(4) 0.0854(5) 0.5311(5) 0.129(3) Uani 1 1 d D A .
O12 O 1.1392(6) 0.0091(6) 0.4909(10) 0.111(4) Uani 0.59 1 d PD A 1
O13 O 1.1660(6) 0.1942(10) 0.5695(9) 0.156(6) Uani 0.59 1 d PD A 1
O14 O 1.0574(5) 0.1704(12) 0.3951(7) 0.153(6) Uani 0.59 1 d PD A 1
O12A O 1.1822(4) 0.0807(18) 0.5687(10) 0.25(2) Uani 0.41 1 d PD A 2
O13A O 1.0980(10) 0.2397(6) 0.4755(13) 0.107(5) Uani 0.41 1 d PD A 2
O14A O 1.0701(9) 0.0540(13) 0.3962(9) 0.154(9) Uani 0.41 1 d PD A 2
O21 O 1.2365(4) 0.4171(5) 0.4597(6) 0.165(4) Uani 1 1 d D . .
O22 O 1.2856(5) 0.5121(7) 0.3816(5) 0.156(3) Uani 1 1 d D . .
O23 O 1.2266(3) 0.6222(5) 0.4381(5) 0.118(2) Uani 1 1 d D . .
O24 O 1.3485(3) 0.5345(5) 0.5614(4) 0.123(2) Uani 1 1 d D . .
N N 1.0002(3) 0.6353(4) 0.1239(4) 0.0498(10) Uani 1 1 d . . .
N1A N 0.9111(3) 0.6008(4) 0.2226(4) 0.0537(10) Uani 1 1 d . . .
N1B N 0.8368(3) 0.4658(4) -0.0082(4) 0.0505(10) Uani 1 1 d . . .
N1C N 1.0326(2) 0.3887(4) 0.1164(3) 0.0491(9) Uani 1 1 d . . .
N1S N 0.9074(3) 0.3118(5) 0.2052(4) 0.0612(11) Uani 1 1 d . . .
C1A C 0.8404(3) 0.5776(6) 0.2024(5) 0.0613(14) Uani 1 1 d . . .
H1AA H 0.8131 0.5062 0.1660 0.10(3) Uiso 1 1 calc R . .
C2A C 0.8073(4) 0.6564(8) 0.2341(6) 0.0789(19) Uani 1 1 d . . .
H2AA H 0.7587 0.6377 0.2200 0.14(4) Uiso 1 1 calc R . .
C3A C 0.8465(4) 0.7629(8) 0.2866(6) 0.0797(19) Uani 1 1 d . . .
H3AA H 0.8251 0.8170 0.3089 0.11(3) Uiso 1 1 calc R . .
C4A C 0.9180(4) 0.7875(6) 0.3054(5) 0.0709(17) Uani 1 1 d . . .
H4AA H 0.9449 0.8598 0.3398 0.073(19) Uiso 1 1 calc R . .
C5A C 0.9502(3) 0.7061(5) 0.2738(4) 0.0562(12) Uani 1 1 d . . .
C6A C 1.0257(4) 0.7337(5) 0.2877(5) 0.0619(14) Uani 1 1 d . . .
H6AA H 1.0631 0.6667 0.3264 0.069(18) Uiso 1 1 calc R . .
H6AB H 1.0500 0.8067 0.3316 0.046(13) Uiso 1 1 calc R . .
C7A C 1.0123(3) 0.7527(5) 0.1816(5) 0.0609(14) Uani 1 1 d . . .
H7AA H 0.9656 0.8042 0.1350 0.076(19) Uiso 1 1 calc R . .
H7AB H 1.0582 0.7952 0.1955 0.072(18) Uiso 1 1 calc R . .
C1B C 0.7874(3) 0.3681(5) -0.0428(4) 0.0547(12) Uani 1 1 d . . .
H1BA H 0.8075 0.2971 -0.0016 0.042(12) Uiso 1 1 calc R . .
C2B C 0.7094(4) 0.3678(6) -0.1355(5) 0.0659(15) Uani 1 1 d . . .
H2BA H 0.6772 0.2990 -0.1552 0.09(2) Uiso 1 1 calc R . .
C3B C 0.6803(3) 0.4704(6) -0.1975(5) 0.0697(16) Uani 1 1 d . . .
H3BA H 0.6277 0.4729 -0.2605 0.09(2) Uiso 1 1 calc R . .
C4B C 0.7293(3) 0.5699(6) -0.1666(5) 0.0654(15) Uani 1 1 d . . .
H4BA H 0.7103 0.6402 -0.2089 0.11(3) Uiso 1 1 calc R . .
C5B C 0.8076(3) 0.5650(5) -0.0714(4) 0.0537(12) Uani 1 1 d . . .
C6B C 0.8584(3) 0.6772(5) -0.0367(5) 0.0693(17) Uani 1 1 d . . .
H6BA H 0.8600 0.7169 0.0203 0.11(3) Uiso 1 1 calc R . .
H6BB H 0.8329 0.7331 -0.0975 0.09(2) Uiso 1 1 calc R . .
C7B C 0.9457(3) 0.6548(5) 0.0049(4) 0.0599(14) Uani 1 1 d . . .
H7BA H 0.9471 0.5836 -0.0310 0.071(18) Uiso 1 1 calc R . .
H7BB H 0.9639 0.7246 -0.0130 0.054(14) Uiso 1 1 calc R . .
C1C C 0.9814(4) 0.1804(5) 0.0871(5) 0.0664(15) Uani 1 1 d . . .
H1CA H 0.9267 0.2054 0.0344 0.10(3) Uiso 1 1 calc R . .
H1CB H 0.9932 0.1748 0.1570 0.059(16) Uiso 1 1 calc R . .
H1CC H 0.9893 0.1020 0.0672 0.050(14) Uiso 1 1 calc R . .
C2C C 1.0355(3) 0.2716(5) 0.0910(4) 0.0545(12) Uani 1 1 d . . .
C3C C 1.0867(4) 0.2394(6) 0.0660(5) 0.0650(15) Uani 1 1 d . . .
H3CA H 1.0888 0.1588 0.0488 0.072(19) Uiso 1 1 calc R . .
C4C C 1.1337(3) 0.3261(7) 0.0669(5) 0.0710(17) Uani 1 1 d . . .
H4CA H 1.1679 0.3049 0.0504 0.13(3) Uiso 1 1 calc R . .
C5C C 1.1302(3) 0.4441(7) 0.0920(4) 0.0647(15) Uani 1 1 d . . .
H5CA H 1.1606 0.5049 0.0909 0.23(7) Uiso 1 1 calc R . .
C6C C 1.0803(3) 0.4709(5) 0.1190(4) 0.0505(11) Uani 1 1 d . . .
C7C C 1.0805(3) 0.5983(5) 0.1561(5) 0.0563(13) Uani 1 1 d . . .
H7CA H 1.1195 0.6025 0.2344 0.039(12) Uiso 1 1 calc R . .
H7CB H 1.0968 0.6556 0.1253 0.049(14) Uiso 1 1 calc R . .
C1S C 0.8849(4) 0.2320(5) 0.2254(5) 0.0604(14) Uani 1 1 d . . .
C2S C 0.8542(6) 0.1280(7) 0.2492(8) 0.093(2) Uani 1 1 d . . .
H2SA H 0.8919 0.1067 0.3244 0.15(4) Uiso 1 1 calc R . .
H2SB H 0.8468 0.0595 0.2054 0.08(2) Uiso 1 1 calc R . .
H2SC H 0.8039 0.1494 0.2334 0.19(6) 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
O1W Mn N1A 90.7(2) . . ?
O1W Mn N1C 84.9(2) . . ?
N1A Mn N1C 159.09(17) . . ?
O1W Mn N1S 78.6(2) . . ?
N1A Mn N1S 88.88(19) . . ?
N1C Mn N1S 110.14(18) . . ?
O1W Mn N1B 166.06(19) . . ?
N1A Mn N1B 92.27(17) . . ?
N1C Mn N1B 96.92(15) . . ?
N1S Mn N1B 87.86(17) . . ?
O1W Mn N 101.94(19) . . ?
N1A Mn N 85.59(17) . . ?
N1C Mn N 75.40(17) . . ?
N1S Mn N 174.45(19) . . ?
N1B Mn N 91.86(15) . . ?
O14 Cl1 O12A 137.5(5) . . ?
O14 Cl1 O11 112.0(4) . . ?
O12A Cl1 O11 110.5(4) . . ?
O14 Cl1 O12 111.1(4) . . ?
O12A Cl1 O12 53.8(8) . . ?
O11 Cl1 O12 109.5(3) . . ?
O14 Cl1 O13A 54.0(6) . . ?
O12A Cl1 O13A 110.2(4) . . ?
O11 Cl1 O13A 108.4(4) . . ?
O12 Cl1 O13A 142.0(5) . . ?
O14 Cl1 O14A 56.2(6) . . ?
O12A Cl1 O14A 110.1(4) . . ?
O11 Cl1 O14A 108.9(4) . . ?
O12 Cl1 O14A 59.6(7) . . ?
O13A Cl1 O14A 108.6(4) . . ?
O14 Cl1 O13 108.8(4) . . ?
O12A Cl1 O13 55.2(8) . . ?
O11 Cl1 O13 108.1(4) . . ?
O12 Cl1 O13 107.1(4) . . ?
O13A Cl1 O13 58.7(6) . . ?
O14A Cl1 O13 142.9(6) . . ?
O21 Cl2 O24 110.0(3) . . ?
O21 Cl2 O22 109.9(4) . . ?
O24 Cl2 O22 109.3(3) . . ?
O21 Cl2 O23 109.0(3) . . ?
O24 Cl2 O23 110.0(3) . . ?
O22 Cl2 O23 108.7(3) . . ?
C7B N C7C 108.2(4) . . ?
C7B N C7A 110.1(4) . . ?
C7C N C7A 106.7(4) . . ?
C7B N Mn 108.2(3) . . ?
C7C N Mn 104.2(3) . . ?
C7A N Mn 118.7(3) . . ?
C1A N1A C5A 119.1(5) . . ?
C1A N1A Mn 118.1(4) . . ?
C5A N1A Mn 122.7(4) . . ?
C5B N1B C1B 116.9(4) . . ?
C5B N1B Mn 122.5(3) . . ?
C1B N1B Mn 120.0(3) . . ?
C6C N1C C2C 118.9(4) . . ?
C6C N1C Mn 113.5(3) . . ?
C2C N1C Mn 127.6(4) . . ?
C1S N1S Mn 177.0(5) . . ?
N1A C1A C2A 121.9(6) . . ?
C3A C2A C1A 119.7(6) . . ?
C2A C3A C4A 118.4(6) . . ?
C3A C4A C5A 120.7(6) . . ?
N1A C5A C4A 120.2(5) . . ?
N1A C5A C6A 117.8(5) . . ?
C4A C5A C6A 121.9(5) . . ?
C5A C6A C7A 113.3(5) . . ?
N C7A C6A 112.8(4) . . ?
N1B C1B C2B 123.8(5) . . ?
C3B C2B C1B 118.4(6) . . ?
C2B C3B C4B 119.4(5) . . ?
C3B C4B C5B 119.5(6) . . ?
N1B C5B C4B 121.9(5) . . ?
N1B C5B C6B 119.6(4) . . ?
C4B C5B C6B 118.3(5) . . ?
C5B C6B C7B 115.1(5) . . ?
N C7B C6B 111.2(5) . . ?
N1C C2C C3C 120.0(5) . . ?
N1C C2C C1C 118.6(5) . . ?
C3C C2C C1C 121.4(5) . . ?
C4C C3C C2C 119.9(6) . . ?
C5C C4C C3C 119.8(6) . . ?
C4C C5C C6C 118.2(6) . . ?
N1C C6C C5C 123.2(5) . . ?
N1C C6C C7C 117.6(4) . . ?
C5C C6C C7C 119.2(5) . . ?
N C7C C6C 112.5(4) . . ?
N1S C1S C2S 178.7(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
Mn O1W 2.243(5) . ?
Mn N1A 2.246(5) . ?
Mn N1C 2.283(5) . ?
Mn N1S 2.284(5) . ?
Mn N1B 2.290(4) . ?
Mn N 2.301(4) . ?
Cl1 O14 1.366(5) . ?
Cl1 O12A 1.372(6) . ?
Cl1 O11 1.390(4) . ?
Cl1 O12 1.391(5) . ?
Cl1 O13A 1.392(6) . ?
Cl1 O14A 1.393(6) . ?
Cl1 O13 1.411(6) . ?
Cl2 O21 1.386(4) . ?
Cl2 O24 1.388(4) . ?
Cl2 O22 1.391(5) . ?
Cl2 O23 1.391(4) . ?
N C7B 1.485(7) . ?
N C7C 1.495(7) . ?
N C7A 1.498(7) . ?
N1A C1A 1.344(7) . ?
N1A C5A 1.356(7) . ?
N1B C5B 1.337(7) . ?
N1B C1B 1.352(6) . ?
N1C C6C 1.330(7) . ?
N1C C2C 1.353(7) . ?
N1S C1S 1.125(7) . ?
C1A C2A 1.375(9) . ?
C2A C3A 1.372(11) . ?
C3A C4A 1.373(10) . ?
C4A C5A 1.380(8) . ?
C5A C6A 1.498(8) . ?
C6A C7A 1.511(9) . ?
C1B C2B 1.375(8) . ?
C2B C3B 1.359(9) . ?
C3B C4B 1.369(9) . ?
C4B C5B 1.393(7) . ?
C5B C6B 1.495(8) . ?
C6B C7B 1.550(8) . ?
C1C C2C 1.488(8) . ?
C2C C3C 1.398(8) . ?
C3C C4C 1.364(9) . ?
C4C C5C 1.364(10) . ?
C5C C6C 1.381(8) . ?
C6C C7C 1.509(8) . ?
C1S C2S 1.464(9) . ?
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
O1W H1W1 O13A 1.03(8) 1.73(8) 2.745(10) 165(6) .
O1W H1W1 O14 1.03(8) 2.03(8) 2.962(12) 148(6) .
O1W H1W2 O21 0.54(5) 2.44(6) 2.912(8) 148(8) .
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
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O1W Mn N C7B 164.9(4) . . . . ?
N1A Mn N C7B -105.2(4) . . . . ?
N1C Mn N C7B 83.6(4) . . . . ?
N1S Mn N C7B -100.1(18) . . . . ?
N1B Mn N C7B -13.1(4) . . . . ?
O1W Mn N C7C 49.9(4) . . . . ?
N1A Mn N C7C 139.7(3) . . . . ?
N1C Mn N C7C -31.5(3) . . . . ?
N1S Mn N C7C 144.8(17) . . . . ?
N1B Mn N C7C -128.2(3) . . . . ?
O1W Mn N C7A -68.6(4) . . . . ?
N1A Mn N C7A 21.2(4) . . . . ?
N1C Mn N C7A -150.0(4) . . . . ?
N1S Mn N C7A 26(2) . . . . ?
N1B Mn N C7A 113.3(4) . . . . ?
O1W Mn N1A C1A -116.5(4) . . . . ?
N1C Mn N1A C1A 166.1(4) . . . . ?
N1S Mn N1A C1A -37.9(4) . . . . ?
N1B Mn N1A C1A 49.9(4) . . . . ?
N Mn N1A C1A 141.6(4) . . . . ?
O1W Mn N1A C5A 66.4(4) . . . . ?
N1C Mn N1A C5A -11.0(7) . . . . ?
N1S Mn N1A C5A 145.0(4) . . . . ?
N1B Mn N1A C5A -127.2(4) . . . . ?
N Mn N1A C5A -35.5(4) . . . . ?
O1W Mn N1B C5B 166.5(8) . . . . ?
N1A Mn N1B C5B 64.2(4) . . . . ?
N1C Mn N1B C5B -97.0(4) . . . . ?
N1S Mn N1B C5B 153.0(4) . . . . ?
N Mn N1B C5B -21.5(4) . . . . ?
O1W Mn N1B C1B -4.2(12) . . . . ?
N1A Mn N1B C1B -106.5(4) . . . . ?
N1C Mn N1B C1B 92.4(4) . . . . ?
N1S Mn N1B C1B -17.7(4) . . . . ?
N Mn N1B C1B 167.9(4) . . . . ?
O1W Mn N1C C6C -87.0(3) . . . . ?
N1A Mn N1C C6C -8.5(6) . . . . ?
N1S Mn N1C C6C -162.8(3) . . . . ?
N1B Mn N1C C6C 107.0(3) . . . . ?
N Mn N1C C6C 16.8(3) . . . . ?
O1W Mn N1C C2C 91.0(4) . . . . ?
N1A Mn N1C C2C 169.5(4) . . . . ?
N1S Mn N1C C2C 15.1(4) . . . . ?
N1B Mn N1C C2C -75.1(4) . . . . ?
N Mn N1C C2C -165.2(4) . . . . ?
O1W Mn N1S C1S -79(9) . . . . ?
N1A Mn N1S C1S -170(9) . . . . ?
N1C Mn N1S C1S 1(10) . . . . ?
N1B Mn N1S C1S 98(9) . . . . ?
N Mn N1S C1S -175(9) . . . . ?
C5A N1A C1A C2A -1.3(9) . . . . ?
Mn N1A C1A C2A -178.5(5) . . . . ?
N1A C1A C2A C3A 0.9(10) . . . . ?
C1A C2A C3A C4A 0.3(10) . . . . ?
C2A C3A C4A C5A -1.1(10) . . . . ?
C1A N1A C5A C4A 0.5(8) . . . . ?
Mn N1A C5A C4A 177.5(4) . . . . ?
C1A N1A C5A C6A -175.5(5) . . . . ?
Mn N1A C5A C6A 1.5(7) . . . . ?
C3A C4A C5A N1A 0.7(9) . . . . ?
C3A C4A C5A C6A 176.5(6) . . . . ?
N1A C5A C6A C7A 64.3(7) . . . . ?
C4A C5A C6A C7A -111.6(6) . . . . ?
C7B N C7A C6A 148.5(5) . . . . ?
C7C N C7A C6A -94.2(5) . . . . ?
Mn N C7A C6A 23.0(6) . . . . ?
C5A C6A C7A N -77.1(6) . . . . ?
C5B N1B C1B C2B -2.8(8) . . . . ?
Mn N1B C1B C2B 168.3(5) . . . . ?
N1B C1B C2B C3B 1.6(9) . . . . ?
C1B C2B C3B C4B 0.3(10) . . . . ?
C2B C3B C4B C5B -0.8(10) . . . . ?
C1B N1B C5B C4B 2.3(8) . . . . ?
Mn N1B C5B C4B -168.7(4) . . . . ?
C1B N1B C5B C6B 178.6(5) . . . . ?
Mn N1B C5B C6B 7.7(7) . . . . ?
C3B C4B C5B N1B -0.5(9) . . . . ?
C3B C4B C5B C6B -176.9(6) . . . . ?
N1B C5B C6B C7B 46.6(8) . . . . ?
C4B C5B C6B C7B -136.9(6) . . . . ?
C7C N C7B C6B 172.7(5) . . . . ?
C7A N C7B C6B -71.0(6) . . . . ?
Mn N C7B C6B 60.3(5) . . . . ?
C5B C6B C7B N -91.2(6) . . . . ?
C6C N1C C2C C3C -1.3(7) . . . . ?
Mn N1C C2C C3C -179.1(4) . . . . ?
C6C N1C C2C C1C -179.4(5) . . . . ?
Mn N1C C2C C1C 2.8(7) . . . . ?
N1C C2C C3C C4C -0.2(8) . . . . ?
C1C C2C C3C C4C 177.8(5) . . . . ?
C2C C3C C4C C5C -0.1(9) . . . . ?
C3C C4C C5C C6C 1.9(8) . . . . ?
C2C N1C C6C C5C 3.2(7) . . . . ?
Mn N1C C6C C5C -178.7(4) . . . . ?
C2C N1C C6C C7C -175.2(5) . . . . ?
Mn N1C C6C C7C 2.9(5) . . . . ?
C4C C5C C6C N1C -3.5(8) . . . . ?
C4C C5C C6C C7C 174.9(5) . . . . ?
C7B N C7C C6C -71.1(5) . . . . ?
C7A N C7C C6C 170.4(4) . . . . ?
Mn N C7C C6C 44.0(5) . . . . ?
N1C C6C C7C N -33.6(6) . . . . ?
C5C C6C C7C N 147.8(5) . . . . ?
Mn N1S C1S C2S -86(35) . . . . ?
