#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/65/2226561.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2226561
loop_
_publ_author_name
'Assey, Gervas'
'Butcher, Ray J.'
'Gultneh, Yilma'
_publ_section_title
;
 Aqua{6,6'-dimethoxy-2,2'-[ethane-1,2-diylbis(nitrilomethylidyne)]diphenolato}methanolmanganese(III))
 perchlorate hemihydrate
;
_journal_coeditor_code           JJ2037
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m851
_journal_page_last               m852
_journal_paper_doi               10.1107/S1600536810023366
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac
'[Mn (C18 H18 N2 O4) (C H4 O)(H2 O)] Cl O4, 0.5H2 O'
_chemical_formula_moiety         'C19 H24 Mn N2 O6, Cl O4, 0.5(H2 O)'
_chemical_formula_sum            'C19 H25 Cl Mn N2 O10.5'
_chemical_formula_weight         539.80
_chemical_name_systematic
;
Aqua{6,6'-dimethoxy-2,2'-[ethane-1,2-
diylbis(nitrilomethylidyne)]diphenolato}methanolmanganese(III))
perchlorate hemihydrate
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 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                 101.324(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   22.7438(15)
_cell_length_b                   13.3986(9)
_cell_length_c                   16.3266(10)
_cell_measurement_reflns_used    7290
_cell_measurement_temperature    115(2)
_cell_measurement_theta_max      32.7210
_cell_measurement_theta_min      4.7343
_cell_volume                     4878.4(6)
_computing_cell_refinement
;
CrysAlis Pro (Oxford Diffraction, 2007)
;
_computing_data_collection
;
CrysAlis Pro (Oxford Diffraction, 2007)
;
_computing_data_reduction
;
CrysAlis Pro (Oxford Diffraction, 2007)
;
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      115(2)
_diffrn_detector_area_resol_mean 10.5081
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.892
_diffrn_measurement_device_type
;
Oxford Diffraction Xcalibur diffractometer with a Ruby (Gemini Mo) detector
;
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0357
_diffrn_reflns_av_sigmaI/netI    0.0525
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            19303
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         32.78
_diffrn_reflns_theta_min         4.74
_exptl_absorpt_coefficient_mu    0.707
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.60953
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis RED; Oxford Diffraction, 2007)
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.470
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2232
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.31
_refine_diff_density_max         0.736
_refine_diff_density_min         -0.844
_refine_ls_abs_structure_details 'Flack (1983), 3800 Friedel pairs'
_refine_ls_abs_structure_Flack   0.254(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.976
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     631
_refine_ls_number_reflns         13163
_refine_ls_number_restraints     55
_refine_ls_restrained_S_all      0.989
_refine_ls_R_factor_all          0.0610
_refine_ls_R_factor_gt           0.0479
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0828P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1221
_refine_ls_wR_factor_ref         0.1269
_reflns_number_gt                10458
_reflns_number_total             13163
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            jj2037.cif
_cod_data_source_block           I
_cod_original_cell_volume        4878.4(5)
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               2226561
_cod_database_fobs_code          2226561
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn Mn1 0.284266(19) 0.22062(6) 0.31977(3) 0.02020(10) Uani d D 1 . .
O O1A 0.20506(9) 0.20431(17) 0.33561(13) 0.0238(4) Uani d . 1 . .
O O2A 0.26446(9) 0.19945(17) 0.20359(12) 0.0230(4) Uani d . 1 . .
O O3A 0.08934(11) 0.2039(2) 0.31066(19) 0.0413(6) Uani d . 1 . .
O O4A 0.21244(11) 0.16204(18) 0.05267(13) 0.0287(5) Uani d . 1 . .
O O1SA 0.26218(9) 0.38821(17) 0.29203(13) 0.0246(4) Uani d . 1 . .
H H1SA 0.2885 0.4128 0.2683 0.030 Uiso calc R 1 . .
O O1WA 0.30967(9) 0.06162(17) 0.34674(13) 0.0228(4) Uani d D 1 . .
H H1W1 0.2831(12) 0.0331(15) 0.363(2) 0.034 Uiso d D 1 . .
H H1W2 0.3150(16) 0.0339(16) 0.3049(15) 0.034 Uiso d D 1 . .
N N1A 0.31187(12) 0.2484(2) 0.44013(15) 0.0255(5) Uani d . 1 . .
N N2A 0.36935(11) 0.2478(2) 0.31556(15) 0.0232(5) Uani d . 1 . .
C C1A 0.18088(15) 0.2407(2) 0.3969(2) 0.0268(6) Uani d . 1 . .
C C2A 0.11764(16) 0.2419(3) 0.3859(3) 0.0359(8) Uani d . 1 . .
C C3A 0.02547(17) 0.1982(4) 0.2937(4) 0.0614(14) Uani d . 1 . .
H H3AA 0.0124 0.1557 0.3357 0.092 Uiso calc R 1 . .
H H3AB 0.0115 0.1696 0.2381 0.092 Uiso calc R 1 . .
H H3AC 0.0087 0.2652 0.2959 0.092 Uiso calc R 1 . .
C C4A 0.08952(19) 0.2788(3) 0.4481(3) 0.0477(10) Uani d . 1 . .
H H4AA 0.0470 0.2798 0.4396 0.057 Uiso calc R 1 . .
C C5A 0.1234(2) 0.3140(4) 0.5226(3) 0.0572(13) Uani d . 1 . .
H H5AA 0.1040 0.3384 0.5650 0.069 Uiso calc R 1 . .
C C6A 0.1845(2) 0.3138(3) 0.5352(2) 0.0429(9) Uani d . 1 . .
H H6AA 0.2072 0.3389 0.5862 0.051 Uiso calc R 1 . .
C C7A 0.21462(16) 0.2769(2) 0.4740(2) 0.0303(7) Uani d . 1 . .
C C8A 0.27886(17) 0.2726(2) 0.4925(2) 0.0294(7) Uani d . 1 . .
H H8AA 0.2985 0.2888 0.5477 0.035 Uiso calc R 1 . .
C C9A 0.37745(15) 0.2394(3) 0.46612(19) 0.0315(7) Uani d . 1 . .
H H9AA 0.3889 0.1686 0.4764 0.038 Uiso calc R 1 . .
H H9AB 0.3916 0.2775 0.5183 0.038 Uiso calc R 1 . .
C C10A 0.40551(15) 0.2815(3) 0.39549(19) 0.0302(7) Uani d . 1 . .
H H10C 0.4062 0.3553 0.3979 0.036 Uiso calc R 1 . .
H H10D 0.4473 0.2574 0.4012 0.036 Uiso calc R 1 . .
C C11A 0.39377(14) 0.2389(2) 0.25053(19) 0.0239(6) Uani d . 1 . .
H H11B 0.4358 0.2498 0.2582 0.029 Uiso calc R 1 . .
C C12A 0.36241(14) 0.2138(2) 0.16743(18) 0.0243(6) Uani d . 1 . .
C C13A 0.39642(16) 0.2077(3) 0.1042(2) 0.0304(7) Uani d . 1 . .
H H13A 0.4386 0.2172 0.1178 0.037 Uiso calc R 1 . .
C C14A 0.36904(17) 0.1882(3) 0.0230(2) 0.0336(7) Uani d . 1 . .
H H14B 0.3920 0.1855 -0.0196 0.040 Uiso calc R 1 . .
C C15A 0.30703(18) 0.1723(3) 0.00364(19) 0.0326(8) Uani d . 1 . .
H H15B 0.2882 0.1584 -0.0524 0.039 Uiso calc R 1 . .
C C16A 0.27278(15) 0.1765(2) 0.06459(18) 0.0258(6) Uani d . 1 . .
C C17A 0.18066(17) 0.1551(3) -0.0314(2) 0.0335(7) Uani d . 1 . .
H H17A 0.1841 0.2184 -0.0602 0.050 Uiso calc R 1 . .
H H17B 0.1383 0.1409 -0.0320 0.050 Uiso calc R 1 . .
H H17C 0.1977 0.1012 -0.0600 0.050 Uiso calc R 1 . .
C C18A 0.30015(14) 0.1966(2) 0.14890(17) 0.0206(5) Uani d . 1 . .
C C1SA 0.20369(15) 0.4126(3) 0.2451(2) 0.0328(7) Uani d . 1 . .
H H1SC 0.2047 0.4791 0.2204 0.049 Uiso calc R 1 . .
H H1SD 0.1747 0.4121 0.2823 0.049 Uiso calc R 1 . .
H H1SE 0.1918 0.3633 0.2006 0.049 Uiso calc R 1 . .
Mn Mn2 0.175942(18) -0.06031(6) 0.20590(2) 0.01856(9) Uani d D 1 . .
O O1B 0.19422(8) -0.04764(19) 0.32295(12) 0.0240(4) Uani d . 1 . .
O O2B 0.25505(9) -0.03912(17) 0.19454(12) 0.0214(4) Uani d . 1 . .
O O3B 0.24161(9) 0.01694(19) 0.46979(12) 0.0247(4) Uani d . 1 . .
O O4B 0.36976(9) -0.03079(18) 0.22170(13) 0.0252(4) Uani d . 1 . .
O O1SB 0.19546(10) -0.22959(18) 0.21297(15) 0.0295(5) Uani d . 1 . .
H H1SB 0.1695 -0.2683 0.2252 0.035 Uiso calc R 1 . .
O O1WB 0.14964(10) 0.10166(17) 0.18614(14) 0.0271(5) Uani d D 1 . .
H H1W3 0.1767(13) 0.1277(16) 0.167(2) 0.041 Uiso d D 1 . .
H H1W4 0.1538(16) 0.1265(16) 0.2332(13) 0.041 Uiso d D 1 . .
N N1B 0.09088(10) -0.0906(2) 0.20692(15) 0.0208(5) Uani d . 1 . .
N N2B 0.14853(10) -0.0746(2) 0.08354(14) 0.0195(5) Uani d . 1 . .
C C1B 0.15614(13) -0.0289(2) 0.37347(17) 0.0191(5) Uani d . 1 . .
C C2B 0.18095(13) 0.0050(2) 0.45525(16) 0.0194(5) Uani d . 1 . .
C C3B 0.27128(14) 0.0354(3) 0.55419(18) 0.0272(6) Uani d . 1 . .
H H3BA 0.2585 0.1002 0.5724 0.041 Uiso calc R 1 . .
H H3BB 0.3148 0.0361 0.5574 0.041 Uiso calc R 1 . .
H H3BC 0.2609 -0.0173 0.5905 0.041 Uiso calc R 1 . .
C C4B 0.14463(14) 0.0239(2) 0.51249(18) 0.0254(6) Uani d . 1 . .
H H4BA 0.1617 0.0470 0.5670 0.030 Uiso calc R 1 . .
C C5B 0.08227(14) 0.0086(3) 0.48935(19) 0.0283(6) Uani d . 1 . .
H H5BA 0.0572 0.0218 0.5282 0.034 Uiso calc R 1 . .
C C6B 0.05785(14) -0.0251(3) 0.41128(19) 0.0262(6) Uani d . 1 . .
H H6BA 0.0158 -0.0357 0.3965 0.031 Uiso calc R 1 . .
C C7B 0.09403(12) -0.0446(2) 0.35185(16) 0.0210(5) Uani d . 1 . .
C C8B 0.06494(12) -0.0778(2) 0.26962(18) 0.0221(6) Uani d . 1 . .
H H8BA 0.0232 -0.0913 0.2610 0.027 Uiso calc R 1 . .
C C9B 0.05733(13) -0.1273(3) 0.12582(18) 0.0256(6) Uani d . 1 . .
H H9BA 0.0141 -0.1124 0.1200 0.031 Uiso calc R 1 . .
H H9BB 0.0624 -0.2003 0.1214 0.031 Uiso calc R 1 . .
C C10B 0.08281(12) -0.0736(3) 0.05825(17) 0.0259(6) Uani d . 1 . .
H H10A 0.0703 -0.1079 0.0039 0.031 Uiso calc R 1 . .
H H10B 0.0680 -0.0040 0.0523 0.031 Uiso calc R 1 . .
C C11B 0.18300(13) -0.0831(2) 0.02926(17) 0.0203(5) Uani d . 1 . .
H H11A 0.1642 -0.0935 -0.0274 0.024 Uiso calc R 1 . .
C C12B 0.24705(13) -0.0780(2) 0.04822(17) 0.0203(5) Uani d . 1 . .
C C13B 0.27827(15) -0.0926(3) -0.01842(19) 0.0265(6) Uani d . 1 . .
H H13B 0.2563 -0.1053 -0.0732 0.032 Uiso calc R 1 . .
C C14B 0.33933(15) -0.0886(3) -0.0047(2) 0.0321(7) Uani d . 1 . .
H H14A 0.3597 -0.0983 -0.0496 0.038 Uiso calc R 1 . .
C C15B 0.37194(14) -0.0700(3) 0.07584(19) 0.0288(6) Uani d . 1 . .
H H15A 0.4145 -0.0693 0.0857 0.035 Uiso calc R 1 . .
C C16B 0.34283(12) -0.0528(2) 0.14082(17) 0.0220(5) Uani d . 1 . .
C C17B 0.43359(14) -0.0242(3) 0.2403(2) 0.0343(7) Uani d . 1 . .
H H17D 0.4508 -0.0870 0.2251 0.051 Uiso calc R 1 . .
H H17E 0.4473 -0.0118 0.3001 0.051 Uiso calc R 1 . .
H H17F 0.4466 0.0307 0.2083 0.051 Uiso calc R 1 . .
C C18B 0.27935(12) -0.0572(2) 0.12807(16) 0.0192(5) Uani d . 1 . .
C C1SB 0.25317(16) -0.2747(3) 0.2351(2) 0.0356(7) Uani d . 1 . .
H H2SA 0.2832 -0.2312 0.2179 0.053 Uiso calc R 1 . .
H H2SB 0.2528 -0.3394 0.2069 0.053 Uiso calc R 1 . .
H H2SC 0.2632 -0.2846 0.2957 0.053 Uiso calc R 1 . .
Cl Cl1 0.39136(3) 0.51826(7) 0.21382(4) 0.02536(15) Uani d . 1 . .
O O11 0.33111(11) 0.4789(2) 0.18945(15) 0.0389(6) Uani d . 1 . .
O O12 0.38896(13) 0.6234(2) 0.21341(19) 0.0485(7) Uani d . 1 . .
O O13 0.41788(12) 0.4822(2) 0.29518(15) 0.0438(7) Uani d . 1 . .
O O14 0.42573(13) 0.4846(3) 0.15440(19) 0.0575(9) Uani d . 1 . .
Cl Cl2 0.07547(4) -0.35939(7) 0.29865(7) 0.0554(3) Uani d D 1 . .
O O21 0.13420(10) -0.3178(3) 0.3221(2) 0.0422(9) Uani d PD 0.767(8) A 1
O O22 0.07724(17) -0.46343(15) 0.3180(3) 0.0489(11) Uani d PD 0.767(8) A 1
O O23 0.0539(2) -0.3456(4) 0.21119(14) 0.107(2) Uani d PDU 0.767(8) A 1
O O24 0.03594(15) -0.3100(3) 0.3440(3) 0.0821(18) Uani d PDU 0.767(8) A 1
O O21B 0.1283(3) -0.3092(9) 0.3406(7) 0.0422(9) Uani d PD 0.233(8) A 2
O O22B 0.0679(6) -0.4497(6) 0.3420(8) 0.0489(11) Uani d PD 0.233(8) A 2
O O23B 0.0813(7) -0.3824(11) 0.2151(4) 0.107(2) Uani d PDU 0.233(8) A 2
O O24B 0.0246(4) -0.2964(7) 0.2968(10) 0.0821(18) Uani d PDU 0.233(8) A 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 0.0000 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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1A Mn1 O2A . . 94.29(9) ?
O1A Mn1 N1A . . 90.63(10) ?
O2A Mn1 N1A . . 174.83(10) ?
O1A Mn1 N2A . . 173.05(10) ?
O2A Mn1 N2A . . 91.99(10) ?
N1A Mn1 N2A . . 83.01(11) ?
O1A Mn1 O1WA . . 94.57(9) ?
O2A Mn1 O1WA . . 93.24(9) ?
N1A Mn1 O1WA . . 87.93(10) ?
N2A Mn1 O1WA . . 88.02(9) ?
O1A Mn1 O1SA . . 87.88(9) ?
O2A Mn1 O1SA . . 87.11(9) ?
N1A Mn1 O1SA . . 91.51(10) ?
N2A Mn1 O1SA . . 89.48(9) ?
O1WA Mn1 O1SA . . 177.49(8) ?
C1A O1A Mn1 . . 127.7(2) ?
C18A O2A Mn1 . . 128.94(19) ?
C2A O3A C3A . . 118.4(3) ?
C16A O4A C17A . . 117.0(3) ?
C1SA O1SA Mn1 . . 117.75(19) ?
C1SA O1SA H1SA . . 109.5 ?
Mn1 O1SA H1SA . . 108.8 ?
Mn1 O1WA H1W1 . . 109.7(17) ?
Mn1 O1WA H1W2 . . 110.4(17) ?
H1W1 O1WA H1W2 . . 108(3) ?
C8A N1A C9A . . 121.3(3) ?
C8A N1A Mn1 . . 126.5(2) ?
C9A N1A Mn1 . . 112.1(2) ?
C11A N2A C10A . . 120.0(3) ?
C11A N2A Mn1 . . 126.1(2) ?
C10A N2A Mn1 . . 113.9(2) ?
O1A C1A C2A . . 118.1(3) ?
O1A C1A C7A . . 124.1(3) ?
C2A C1A C7A . . 117.7(3) ?
O3A C2A C4A . . 125.8(3) ?
O3A C2A C1A . . 113.3(3) ?
C4A C2A C1A . . 120.9(4) ?
O3A C3A H3AA . . 109.5 ?
O3A C3A H3AB . . 109.5 ?
H3AA C3A H3AB . . 109.5 ?
O3A C3A H3AC . . 109.5 ?
H3AA C3A H3AC . . 109.5 ?
H3AB C3A H3AC . . 109.5 ?
C5A C4A C2A . . 120.2(4) ?
C5A C4A H4AA . . 119.9 ?
C2A C4A H4AA . . 119.9 ?
C6A C5A C4A . . 120.4(4) ?
C6A C5A H5AA . . 119.8 ?
C4A C5A H5AA . . 119.8 ?
C5A C6A C7A . . 121.1(4) ?
C5A C6A H6AA . . 119.5 ?
C7A C6A H6AA . . 119.5 ?
C6A C7A C1A . . 119.7(3) ?
C6A C7A C8A . . 118.8(3) ?
C1A C7A C8A . . 121.5(3) ?
N1A C8A C7A . . 125.1(3) ?
N1A C8A H8AA . . 117.5 ?
C7A C8A H8AA . . 117.5 ?
N1A C9A C10A . . 107.5(3) ?
N1A C9A H9AA . . 110.2 ?
C10A C9A H9AA . . 110.2 ?
N1A C9A H9AB . . 110.2 ?
C10A C9A H9AB . . 110.2 ?
H9AA C9A H9AB . . 108.5 ?
N2A C10A C9A . . 108.2(3) ?
N2A C10A H10C . . 110.1 ?
C9A C10A H10C . . 110.1 ?
N2A C10A H10D . . 110.1 ?
C9A C10A H10D . . 110.1 ?
H10C C10A H10D . . 108.4 ?
N2A C11A C12A . . 125.4(3) ?
N2A C11A H11B . . 117.3 ?
C12A C11A H11B . . 117.3 ?
C18A C12A C13A . . 120.5(3) ?
C18A C12A C11A . . 122.1(3) ?
C13A C12A C11A . . 117.5(3) ?
C14A C13A C12A . . 120.5(3) ?
C14A C13A H13A . . 119.7 ?
C12A C13A H13A . . 119.7 ?
C13A C14A C15A . . 119.5(3) ?
C13A C14A H14B . . 120.3 ?
C15A C14A H14B . . 120.3 ?
C16A C15A C14A . . 121.2(3) ?
C16A C15A H15B . . 119.4 ?
C14A C15A H15B . . 119.4 ?
O4A C16A C15A . . 125.9(3) ?
O4A C16A C18A . . 113.8(3) ?
C15A C16A C18A . . 120.3(3) ?
O4A C17A H17A . . 109.5 ?
O4A C17A H17B . . 109.5 ?
H17A C17A H17B . . 109.5 ?
O4A C17A H17C . . 109.5 ?
H17A C17A H17C . . 109.5 ?
H17B C17A H17C . . 109.5 ?
O2A C18A C12A . . 125.2(3) ?
O2A C18A C16A . . 116.7(3) ?
C12A C18A C16A . . 118.1(3) ?
O1SA C1SA H1SC . . 109.5 ?
O1SA C1SA H1SD . . 109.5 ?
H1SC C1SA H1SD . . 109.5 ?
O1SA C1SA H1SE . . 109.5 ?
H1SC C1SA H1SE . . 109.5 ?
H1SD C1SA H1SE . . 109.5 ?
O2B Mn2 O1B . . 93.56(8) ?
O2B Mn2 N1B . . 174.04(10) ?
O1B Mn2 N1B . . 91.80(9) ?
O2B Mn2 N2B . . 91.90(9) ?
O1B Mn2 N2B . . 174.52(9) ?
N1B Mn2 N2B . . 82.77(10) ?
O2B Mn2 O1WB . . 94.19(9) ?
O1B Mn2 O1WB . . 93.32(10) ?
N1B Mn2 O1WB . . 88.08(9) ?
N2B Mn2 O1WB . . 85.80(9) ?
O2B Mn2 O1SB . . 88.56(9) ?
O1B Mn2 O1SB . . 92.06(10) ?
N1B Mn2 O1SB . . 88.66(9) ?
N2B Mn2 O1SB . . 88.56(10) ?
O1WB Mn2 O1SB . . 173.80(9) ?
C1B O1B Mn2 . . 127.23(18) ?
C18B O2B Mn2 . . 127.95(17) ?
C2B O3B C3B . . 117.2(2) ?
C16B O4B C17B . . 117.4(2) ?
C1SB O1SB Mn2 . . 126.0(2) ?
C1SB O1SB H1SB . . 109.5 ?
Mn2 O1SB H1SB . . 118.8 ?
Mn2 O1WB H1W3 . . 105.4(17) ?
Mn2 O1WB H1W4 . . 106.0(17) ?
H1W3 O1WB H1W4 . . 103(2) ?
C8B N1B C9B . . 121.3(2) ?
C8B N1B Mn2 . . 125.4(2) ?
C9B N1B Mn2 . . 113.24(18) ?
C11B N2B C10B . . 121.7(2) ?
C11B N2B Mn2 . . 125.72(19) ?
C10B N2B Mn2 . . 112.54(17) ?
O1B C1B C7B . . 124.1(3) ?
O1B C1B C2B . . 117.2(2) ?
C7B C1B C2B . . 118.7(2) ?
O3B C2B C4B . . 125.3(2) ?
O3B C2B C1B . . 113.8(2) ?
C4B C2B C1B . . 120.9(3) ?
O3B C3B H3BA . . 109.5 ?
O3B C3B H3BB . . 109.5 ?
H3BA C3B H3BB . . 109.5 ?
O3B C3B H3BC . . 109.5 ?
H3BA C3B H3BC . . 109.5 ?
H3BB C3B H3BC . . 109.5 ?
C2B C4B C5B . . 119.6(3) ?
C2B C4B H4BA . . 120.2 ?
C5B C4B H4BA . . 120.2 ?
C6B C5B C4B . . 120.2(3) ?
C6B C5B H5BA . . 119.9 ?
C4B C5B H5BA . . 119.9 ?
C5B C6B C7B . . 121.1(3) ?
C5B C6B H6BA . . 119.4 ?
C7B C6B H6BA . . 119.4 ?
C1B C7B C6B . . 119.5(3) ?
C1B C7B C8B . . 122.3(2) ?
C6B C7B C8B . . 118.2(3) ?
N1B C8B C7B . . 125.5(3) ?
N1B C8B H8BA . . 117.2 ?
C7B C8B H8BA . . 117.2 ?
N1B C9B C10B . . 106.8(2) ?
N1B C9B H9BA . . 110.4 ?
C10B C9B H9BA . . 110.4 ?
N1B C9B H9BB . . 110.4 ?
C10B C9B H9BB . . 110.4 ?
H9BA C9B H9BB . . 108.6 ?
N2B C10B C9B . . 107.6(2) ?
N2B C10B H10A . . 110.2 ?
C9B C10B H10A . . 110.2 ?
N2B C10B H10B . . 110.2 ?
C9B C10B H10B . . 110.2 ?
H10A C10B H10B . . 108.5 ?
N2B C11B C12B . . 125.0(2) ?
N2B C11B H11A . . 117.5 ?
C12B C11B H11A . . 117.5 ?
C18B C12B C13B . . 119.4(3) ?
C18B C12B C11B . . 122.7(2) ?
C13B C12B C11B . . 117.9(3) ?
C14B C13B C12B . . 120.9(3) ?
C14B C13B H13B . . 119.6 ?
C12B C13B H13B . . 119.6 ?
C13B C14B C15B . . 119.8(3) ?
C13B C14B H14A . . 120.1 ?
C15B C14B H14A . . 120.1 ?
C16B C15B C14B . . 120.5(3) ?
C16B C15B H15A . . 119.7 ?
C14B C15B H15A . . 119.7 ?
O4B C16B C15B . . 125.8(3) ?
O4B C16B C18B . . 113.5(2) ?
C15B C16B C18B . . 120.7(3) ?
O4B C17B H17D . . 109.5 ?
O4B C17B H17E . . 109.5 ?
H17D C17B H17E . . 109.5 ?
O4B C17B H17F . . 109.5 ?
H17D C17B H17F . . 109.5 ?
H17E C17B H17F . . 109.5 ?
O2B C18B C12B . . 124.8(2) ?
O2B C18B C16B . . 116.5(2) ?
C12B C18B C16B . . 118.7(2) ?
O1SB C1SB H2SA . . 109.5 ?
O1SB C1SB H2SB . . 109.5 ?
H2SA C1SB H2SB . . 109.5 ?
O1SB C1SB H2SC . . 109.5 ?
H2SA C1SB H2SC . . 109.5 ?
H2SB C1SB H2SC . . 109.5 ?
O12 Cl1 O13 . . 110.55(18) ?
O12 Cl1 O14 . . 109.7(2) ?
O13 Cl1 O14 . . 109.61(19) ?
O12 Cl1 O11 . . 109.18(17) ?
O13 Cl1 O11 . . 109.59(15) ?
O14 Cl1 O11 . . 108.18(18) ?
O23 Cl2 O22 . . 109.67(8) ?
O23 Cl2 O21 . . 109.75(8) ?
O22 Cl2 O21 . . 109.70(8) ?
O23 Cl2 O24B . . 77.5(5) ?
O22 Cl2 O24B . . 124.7(6) ?
O21 Cl2 O24B . . 119.1(6) ?
O23 Cl2 O22B . . 123.6(7) ?
O22 Cl2 O22B . . 20.8(5) ?
O21 Cl2 O22B . . 113.3(7) ?
O24B Cl2 O22B . . 109.56(9) ?
O23 Cl2 O21B . . 120.7(6) ?
O22 Cl2 O21B . . 111.6(7) ?
O21 Cl2 O21B . . 14.9(5) ?
O24B Cl2 O21B . . 109.50(9) ?
O22B Cl2 O21B . . 109.48(9) ?
O23 Cl2 O23B . . 32.0(5) ?
O22 Cl2 O23B . . 89.8(6) ?
O21 Cl2 O23B . . 94.8(5) ?
O24B Cl2 O23B . . 109.46(9) ?
O22B Cl2 O23B . . 109.43(9) ?
O21B Cl2 O23B . . 109.38(9) ?
O23 Cl2 O24 . . 109.22(8) ?
O22 Cl2 O24 . . 109.25(8) ?
O21 Cl2 O24 . . 109.23(8) ?
O24B Cl2 O24 . . 31.8(5) ?
O22B Cl2 O24 . . 89.2(5) ?
O21B Cl2 O24 . . 95.1(5) ?
O23B Cl2 O24 . . 141.0(5) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Mn1 O1A . 1.882(2) ?
Mn1 O2A . 1.883(2) ?
Mn1 N1A . 1.977(3) ?
Mn1 N2A . 1.983(3) ?
Mn1 O1WA . 2.229(2) ?
Mn1 O1SA . 2.326(2) ?
O1A C1A . 1.325(4) ?
O2A C18A . 1.320(4) ?
O3A C2A . 1.369(5) ?
O3A C3A . 1.427(4) ?
O4A C16A . 1.362(4) ?
O4A C17A . 1.424(4) ?
O1SA C1SA . 1.437(4) ?
O1SA H1SA . 0.8400 ?
O1WA H1W1 . 0.802(17) ?
O1WA H1W2 . 0.807(17) ?
N1A C8A . 1.285(4) ?
N1A C9A . 1.473(4) ?
N2A C11A . 1.297(4) ?
N2A C10A . 1.470(4) ?
C1A C2A . 1.414(5) ?
C1A C7A . 1.425(5) ?
C2A C4A . 1.393(5) ?
C3A H3AA . 0.9800 ?
C3A H3AB . 0.9800 ?
C3A H3AC . 0.9800 ?
C4A C5A . 1.389(7) ?
C4A H4AA . 0.9500 ?
C5A C6A . 1.364(6) ?
C5A H5AA . 0.9500 ?
C6A C7A . 1.408(5) ?
C6A H6AA . 0.9500 ?
C7A C8A . 1.434(5) ?
C8A H8AA . 0.9500 ?
C9A C10A . 1.531(5) ?
C9A H9AA . 0.9900 ?
C9A H9AB . 0.9900 ?
C10A H10C . 0.9900 ?
C10A H10D . 0.9900 ?
C11A C12A . 1.443(4) ?
C11A H11B . 0.9500 ?
C12A C18A . 1.407(4) ?
C12A C13A . 1.409(4) ?
C13A C14A . 1.375(5) ?
C13A H13A . 0.9500 ?
C14A C15A . 1.400(5) ?
C14A H14B . 0.9500 ?
C15A C16A . 1.380(5) ?
C15A H15B . 0.9500 ?
C16A C18A . 1.421(4) ?
C17A H17A . 0.9800 ?
C17A H17B . 0.9800 ?
C17A H17C . 0.9800 ?
C1SA H1SC . 0.9800 ?
C1SA H1SD . 0.9800 ?
C1SA H1SE . 0.9800 ?
Mn2 O2B . 1.866(2) ?
Mn2 O1B . 1.8819(19) ?
Mn2 N1B . 1.980(2) ?
Mn2 N2B . 1.982(2) ?
Mn2 O1WB . 2.257(2) ?
Mn2 O1SB . 2.310(2) ?
O1B C1B . 1.332(3) ?
O2B C18B . 1.333(3) ?
O3B C2B . 1.363(3) ?
O3B C3B . 1.432(3) ?
O4B C16B . 1.374(4) ?
O4B C17B . 1.426(4) ?
O1SB C1SB . 1.426(4) ?
O1SB H1SB . 0.8400 ?
O1WB H1W3 . 0.821(17) ?
O1WB H1W4 . 0.826(17) ?
N1B C8B . 1.289(4) ?
N1B C9B . 1.476(4) ?
N2B C11B . 1.298(3) ?
N2B C10B . 1.470(3) ?
C1B C7B . 1.403(4) ?
C1B C2B . 1.418(4) ?
C2B C4B . 1.386(4) ?
C3B H3BA . 0.9800 ?
C3B H3BB . 0.9800 ?
C3B H3BC . 0.9800 ?
C4B C5B . 1.409(4) ?
C4B H4BA . 0.9500 ?
C5B C6B . 1.363(4) ?
C5B H5BA . 0.9500 ?
C6B C7B . 1.414(4) ?
C6B H6BA . 0.9500 ?
C7B C8B . 1.445(4) ?
C8B H8BA . 0.9500 ?
C9B C10B . 1.524(4) ?
C9B H9BA . 0.9900 ?
C9B H9BB . 0.9900 ?
C10B H10A . 0.9900 ?
C10B H10B . 0.9900 ?
C11B C12B . 1.430(4) ?
C11B H11A . 0.9500 ?
C12B C18B . 1.393(4) ?
C12B C13B . 1.425(4) ?
C13B C14B . 1.364(5) ?
C13B H13B . 0.9500 ?
C14B C15B . 1.399(5) ?
C14B H14A . 0.9500 ?
C15B C16B . 1.376(4) ?
C15B H15A . 0.9500 ?
C16B C18B . 1.419(4) ?
C17B H17D . 0.9800 ?
C17B H17E . 0.9800 ?
C17B H17F . 0.9800 ?
C1SB H2SA . 0.9800 ?
C1SB H2SB . 0.9800 ?
C1SB H2SC . 0.9800 ?
Cl1 O12 . 1.410(3) ?
Cl1 O13 . 1.431(2) ?
Cl1 O14 . 1.433(3) ?
Cl1 O11 . 1.449(2) ?
Cl2 O23 . 1.4279(19) ?
Cl2 O22 . 1.4281(19) ?
Cl2 O21 . 1.4284(19) ?
Cl2 O24B . 1.429(2) ?
Cl2 O22B . 1.4291(19) ?
Cl2 O21B . 1.4299(19) ?
Cl2 O23B . 1.4303(19) ?
Cl2 O24 . 1.4339(19) ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
O1SA H1SA O11 . 0.84 1.97 2.788(3) 164.6
O1WA H1W1 O3B . 0.802(17) 2.15(2) 2.830(3) 142(3)
O1WA H1W1 O1B . 0.802(17) 2.27(3) 2.964(3) 145(3)
O1WA H1W2 O4B . 0.807(17) 2.194(19) 2.944(3) 155(3)
O1WA H1W2 O2B . 0.807(17) 2.26(3) 2.886(3) 135(3)
O1SB H1SB O21 . 0.84 2.02 2.737(4) 142.7
O1SB H1SB O21B . 0.84 2.33 3.010(13) 138.7
O1SB H1SB O23B . 0.84 2.50 3.312(13) 162.7
O1WB H1W3 O4A . 0.821(17) 2.23(2) 2.944(3) 146(3)
O1WB H1W3 O2A . 0.821(17) 2.19(3) 2.885(3) 143(3)
O1WB H1W4 O1A . 0.826(17) 2.12(3) 2.868(3) 151(3)
O1WB H1W4 O3A . 0.826(17) 2.36(2) 2.997(4) 135(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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
O2A Mn1 O1A C1A . . . . -155.3(2) ?
N1A Mn1 O1A C1A . . . . 23.1(3) ?
N2A Mn1 O1A C1A . . . . -0.7(10) ?
O1WA Mn1 O1A C1A . . . . 111.1(3) ?
O1SA Mn1 O1A C1A . . . . -68.4(3) ?
O1A Mn1 O2A C18A . . . . -177.5(2) ?
N1A Mn1 O2A C18A . . . . 20.3(13) ?
N2A Mn1 O2A C18A . . . . 5.5(2) ?
O1WA Mn1 O2A C18A . . . . -82.7(2) ?
O1SA Mn1 O2A C18A . . . . 94.8(2) ?
O1A Mn1 O1SA C1SA . . . . -38.3(2) ?
O2A Mn1 O1SA C1SA . . . . 56.1(2) ?
N1A Mn1 O1SA C1SA . . . . -128.9(2) ?
N2A Mn1 O1SA C1SA . . . . 148.1(2) ?
O1WA Mn1 O1SA C1SA . . . . 154.0(17) ?
O1A Mn1 N1A C8A . . . . -16.9(3) ?
O2A Mn1 N1A C8A . . . . 145.3(11) ?
N2A Mn1 N1A C8A . . . . 160.3(3) ?
O1WA Mn1 N1A C8A . . . . -111.5(3) ?
O1SA Mn1 N1A C8A . . . . 71.0(3) ?
O1A Mn1 N1A C9A . . . . 163.7(2) ?
O2A Mn1 N1A C9A . . . . -34.0(13) ?
N2A Mn1 N1A C9A . . . . -19.1(2) ?
O1WA Mn1 N1A C9A . . . . 69.2(2) ?
O1SA Mn1 N1A C9A . . . . -108.4(2) ?
O1A Mn1 N2A C11A . . . . -160.9(8) ?
O2A Mn1 N2A C11A . . . . -6.1(3) ?
N1A Mn1 N2A C11A . . . . 175.2(3) ?
O1WA Mn1 N2A C11A . . . . 87.0(3) ?
O1SA Mn1 N2A C11A . . . . -93.2(3) ?
O1A Mn1 N2A C10A . . . . 18.7(10) ?
O2A Mn1 N2A C10A . . . . 173.5(2) ?
N1A Mn1 N2A C10A . . . . -5.2(2) ?
O1WA Mn1 N2A C10A . . . . -93.4(2) ?
O1SA Mn1 N2A C10A . . . . 86.4(2) ?
Mn1 O1A C1A C2A . . . . 163.8(2) ?
Mn1 O1A C1A C7A . . . . -17.6(4) ?
C3A O3A C2A C4A . . . . -1.9(6) ?
C3A O3A C2A C1A . . . . 177.9(3) ?
O1A C1A C2A O3A . . . . -0.1(4) ?
C7A C1A C2A O3A . . . . -178.8(3) ?
O1A C1A C2A C4A . . . . 179.7(3) ?
C7A C1A C2A C4A . . . . 1.0(5) ?
O3A C2A C4A C5A . . . . 179.0(4) ?
C1A C2A C4A C5A . . . . -0.8(6) ?
C2A C4A C5A C6A . . . . 0.7(7) ?
C4A C5A C6A C7A . . . . -0.8(6) ?
C5A C6A C7A C1A . . . . 1.1(6) ?
C5A C6A C7A C8A . . . . -176.1(4) ?
O1A C1A C7A C6A . . . . -179.8(3) ?
C2A C1A C7A C6A . . . . -1.1(5) ?
O1A C1A C7A C8A . . . . -2.6(5) ?
C2A C1A C7A C8A . . . . 176.0(3) ?
C9A N1A C8A C7A . . . . -175.9(3) ?
Mn1 N1A C8A C7A . . . . 4.8(5) ?
C6A C7A C8A N1A . . . . -174.0(3) ?
C1A C7A C8A N1A . . . . 8.8(5) ?
C8A N1A C9A C10A . . . . -141.3(3) ?
Mn1 N1A C9A C10A . . . . 38.1(3) ?
C11A N2A C10A C9A . . . . -153.4(3) ?
Mn1 N2A C10A C9A . . . . 26.9(3) ?
N1A C9A C10A N2A . . . . -41.0(4) ?
C10A N2A C11A C12A . . . . -175.2(3) ?
Mn1 N2A C11A C12A . . . . 4.4(5) ?
N2A C11A C12A C18A . . . . 0.4(5) ?
N2A C11A C12A C13A . . . . 179.8(3) ?
C18A C12A C13A C14A . . . . 2.1(5) ?
C11A C12A C13A C14A . . . . -177.3(3) ?
C12A C13A C14A C15A . . . . -1.3(5) ?
C13A C14A C15A C16A . . . . 0.4(5) ?
C17A O4A C16A C15A . . . . -8.9(4) ?
C17A O4A C16A C18A . . . . 171.6(3) ?
C14A C15A C16A O4A . . . . -179.8(3) ?
C14A C15A C16A C18A . . . . -0.4(5) ?
Mn1 O2A C18A C12A . . . . -2.9(4) ?
Mn1 O2A C18A C16A . . . . 178.4(2) ?
C13A C12A C18A O2A . . . . 179.2(3) ?
C11A C12A C18A O2A . . . . -1.4(5) ?
C13A C12A C18A C16A . . . . -2.0(4) ?
C11A C12A C18A C16A . . . . 177.4(3) ?
O4A C16A C18A O2A . . . . -0.5(4) ?
C15A C16A C18A O2A . . . . -180.0(3) ?
O4A C16A C18A C12A . . . . -179.3(3) ?
C15A C16A C18A C12A . . . . 1.2(4) ?
O2B Mn2 O1B C1B . . . . 161.1(3) ?
N1B Mn2 O1B C1B . . . . -21.5(3) ?
N2B Mn2 O1B C1B . . . . -13.8(13) ?
O1WB Mn2 O1B C1B . . . . 66.7(3) ?
O1SB Mn2 O1B C1B . . . . -110.2(3) ?
O1B Mn2 O2B C18B . . . . 165.1(2) ?
N1B Mn2 O2B C18B . . . . 11.0(11) ?
N2B Mn2 O2B C18B . . . . -15.4(2) ?
O1WB Mn2 O2B C18B . . . . -101.3(2) ?
O1SB Mn2 O2B C18B . . . . 73.1(2) ?
O2B Mn2 O1SB C1SB . . . . 21.5(2) ?
O1B Mn2 O1SB C1SB . . . . -72.0(2) ?
N1B Mn2 O1SB C1SB . . . . -163.8(2) ?
N2B Mn2 O1SB C1SB . . . . 113.4(2) ?
O1WB Mn2 O1SB C1SB . . . . 137.9(7) ?
O2B Mn2 N1B C8B . . . . 167.7(9) ?
O1B Mn2 N1B C8B . . . . 13.5(3) ?
N2B Mn2 N1B C8B . . . . -165.7(3) ?
O1WB Mn2 N1B C8B . . . . -79.7(3) ?
O1SB Mn2 N1B C8B . . . . 105.5(3) ?
O2B Mn2 N1B C9B . . . . -14.5(11) ?
O1B Mn2 N1B C9B . . . . -168.7(2) ?
N2B Mn2 N1B C9B . . . . 12.1(2) ?
O1WB Mn2 N1B C9B . . . . 98.1(2) ?
O1SB Mn2 N1B C9B . . . . -76.7(2) ?
O2B Mn2 N2B C11B . . . . 10.8(3) ?
O1B Mn2 N2B C11B . . . . -174.2(10) ?
N1B Mn2 N2B C11B . . . . -166.5(3) ?
O1WB Mn2 N2B C11B . . . . 104.9(3) ?
O1SB Mn2 N2B C11B . . . . -77.7(3) ?
O2B Mn2 N2B C10B . . . . -168.5(2) ?
O1B Mn2 N2B C10B . . . . 6.5(12) ?
N1B Mn2 N2B C10B . . . . 14.2(2) ?
O1WB Mn2 N2B C10B . . . . -74.4(2) ?
O1SB Mn2 N2B C10B . . . . 103.0(2) ?
Mn2 O1B C1B C7B . . . . 20.1(4) ?
Mn2 O1B C1B C2B . . . . -162.7(2) ?
C3B O3B C2B C4B . . . . 10.2(4) ?
C3B O3B C2B C1B . . . . -170.3(3) ?
O1B C1B C2B O3B . . . . 2.1(4) ?
C7B C1B C2B O3B . . . . 179.5(3) ?
O1B C1B C2B C4B . . . . -178.4(3) ?
C7B C1B C2B C4B . . . . -1.0(4) ?
O3B C2B C4B C5B . . . . 179.9(3) ?
C1B C2B C4B C5B . . . . 0.4(5) ?
C2B C4B C5B C6B . . . . 0.4(5) ?
C4B C5B C6B C7B . . . . -0.6(5) ?
O1B C1B C7B C6B . . . . 178.0(3) ?
C2B C1B C7B C6B . . . . 0.8(4) ?
O1B C1B C7B C8B . . . . -3.6(5) ?
C2B C1B C7B C8B . . . . 179.2(3) ?
C5B C6B C7B C1B . . . . -0.1(5) ?
C5B C6B C7B C8B . . . . -178.5(3) ?
C9B N1B C8B C7B . . . . 178.5(3) ?
Mn2 N1B C8B C7B . . . . -3.9(4) ?
C1B C7B C8B N1B . . . . -4.4(5) ?
C6B C7B C8B N1B . . . . 174.0(3) ?
C8B N1B C9B C10B . . . . 143.8(3) ?
Mn2 N1B C9B C10B . . . . -34.1(3) ?
C11B N2B C10B C9B . . . . 144.5(3) ?
Mn2 N2B C10B C9B . . . . -36.1(3) ?
N1B C9B C10B N2B . . . . 44.2(3) ?
C10B N2B C11B C12B . . . . 175.6(3) ?
Mn2 N2B C11B C12B . . . . -3.7(4) ?
N2B C11B C12B C18B . . . . -3.9(5) ?
N2B C11B C12B C13B . . . . 177.7(3) ?
C18B C12B C13B C14B . . . . 1.4(5) ?
C11B C12B C13B C14B . . . . 179.9(3) ?
C12B C13B C14B C15B . . . . 0.1(5) ?
C13B C14B C15B C16B . . . . -2.0(5) ?
C17B O4B C16B C15B . . . . 0.5(5) ?
C17B O4B C16B C18B . . . . -179.7(3) ?
C14B C15B C16B O4B . . . . -177.8(3) ?
C14B C15B C16B C18B . . . . 2.4(5) ?
Mn2 O2B C18B C12B . . . . 13.1(4) ?
Mn2 O2B C18B C16B . . . . -168.1(2) ?
C13B C12B C18B O2B . . . . 177.8(3) ?
C11B C12B C18B O2B . . . . -0.7(5) ?
C13B C12B C18B C16B . . . . -1.0(4) ?
C11B C12B C18B C16B . . . . -179.4(3) ?
O4B C16B C18B O2B . . . . 0.5(4) ?
C15B C16B C18B O2B . . . . -179.7(3) ?
O4B C16B C18B C12B . . . . 179.3(3) ?
C15B C16B C18B C12B . . . . -0.9(5) ?
