#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/53/7015376.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_7015376
loop_
_publ_author_name
'Seidler-Egdal, Rune Kirk'
'Johansson, Frank B.'
'Veltzé, Sune'
'Skou, Eivind M.'
'Bond, Andrew D.'
'McKenzie, Christine J.'
_publ_section_title
;
 Tunability of the M(II)M(III)/M(II)(2) and M(III)(2)/M(II)M(III)
 (M=Mn, Co) couples in bis-μ-O,O'-carboxylato-μ-OR bridged complexes.
;
_journal_issue                   13
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3336
_journal_page_last               3345
_journal_paper_doi               10.1039/c0dt01552k
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety
;
C33 H31 Mn2 N6 O9 S2 +, Cl O4 -, 2.5(C2 H3 N)
;
_chemical_formula_sum            'C38 H38.5 Cl Mn2 N8.5 O13 S2'
_chemical_formula_weight         1031.72
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                100.751(2)
_cell_angle_beta                 94.365(2)
_cell_angle_gamma                94.139(3)
_cell_formula_units_Z            2
_cell_length_a                   10.5539(6)
_cell_length_b                   12.7614(8)
_cell_length_c                   17.0757(10)
_cell_measurement_reflns_used    7941
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      23.35
_cell_measurement_theta_min      2.64
_cell_volume                     2244.1(2)
_computing_cell_refinement       'SAINT v.7.06a (Bruker, 2003)'
_computing_data_collection       'APEX2 v.1.0-22 (Bruker Nonius, 2004)'
_computing_data_reduction        'SAINT v.7.06a'
_computing_molecular_graphics    'SHELXTL v.6.10'
_computing_publication_material  'SHELXTL v.6.10'
_computing_structure_refinement  'SHELXTL v.6.10'
_computing_structure_solution    'SHELXTL v.6.10 (Sheldrick, 2000)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  'Bruker-Nonius X8APEX-II CCD'
_diffrn_measurement_method       'thin-slice ω and φ 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  0.0378
_diffrn_reflns_av_sigmaI/netI    0.0305
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            59774
_diffrn_reflns_theta_full        25.13
_diffrn_reflns_theta_max         25.13
_diffrn_reflns_theta_min         3.54
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.787
_exptl_absorpt_correction_T_max  0.891
_exptl_absorpt_correction_T_min  0.772
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.527
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1058
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.898
_refine_diff_density_min         -0.754
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     592
_refine_ls_number_reflns         7759
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0612
_refine_ls_R_factor_gt           0.0426
_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)+(0.0645P)²+2.3906P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1140
_refine_ls_wR_factor_ref         0.1234
_reflns_number_gt                5964
_reflns_number_total             7759
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            c0dt01552k.txt
_cod_data_source_block           1_2.5MeCN
_cod_original_formula_sum        'C38 H38.50 Cl Mn2 N8.50 O13 S2'
_cod_database_code               7015376
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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 0.85821(5) 0.22879(4) 0.17197(3) 0.02885(14) Uani 1 1 d . . .
Mn2 Mn 0.55611(5) 0.24325(4) 0.23853(3) 0.03333(15) Uani 1 1 d . . .
S1 S 0.80003(8) 0.44514(7) 0.08680(5) 0.0337(2) Uani 1 1 d . . .
S2 S 0.69131(8) 0.43968(6) 0.39654(4) 0.0316(2) Uani 1 1 d . . .
O1 O 0.7270(2) 0.33913(15) 0.22500(12) 0.0287(5) Uani 1 1 d . . .
O2 O 0.8551(2) 0.12279(18) 0.25160(14) 0.0417(6) Uani 1 1 d . . .
O3 O 0.6579(3) 0.13068(19) 0.28980(16) 0.0499(6) Uani 1 1 d . . .
O4 O 0.7143(2) 0.14268(19) 0.08570(14) 0.0459(6) Uani 1 1 d . . .
O5 O 0.5171(3) 0.1486(2) 0.12390(16) 0.0601(8) Uani 1 1 d . . .
O11 O 0.8402(2) 0.52704(19) 0.04451(14) 0.0435(6) Uani 1 1 d . . .
O12 O 0.6927(2) 0.37324(19) 0.05256(13) 0.0406(6) Uani 1 1 d . . .
O21 O 0.6797(2) 0.52025(19) 0.46616(13) 0.0418(6) Uani 1 1 d . . .
O22 O 0.7718(2) 0.35667(19) 0.40559(13) 0.0387(5) Uani 1 1 d . . .
N1 N 0.9220(2) 0.3687(2) 0.09998(14) 0.0293(6) Uani 1 1 d . . .
N2 N 1.0080(2) 0.34381(19) 0.25426(15) 0.0291(6) Uani 1 1 d . . .
N3 N 1.0011(3) 0.1632(2) 0.09045(15) 0.0327(6) Uani 1 1 d . . .
N4 N 0.5461(2) 0.3775(2) 0.36104(14) 0.0296(6) Uani 1 1 d . . .
N5 N 0.4501(3) 0.3766(2) 0.20210(16) 0.0402(7) Uani 1 1 d . . .
N6 N 0.3896(3) 0.1934(2) 0.30166(16) 0.0369(7) Uani 1 1 d . . .
C1 C 0.7449(3) 0.4441(2) 0.24212(18) 0.0280(7) Uani 1 1 d . . .
C2 C 0.7808(3) 0.5066(2) 0.18555(19) 0.0331(7) Uani 1 1 d . . .
C3 C 0.7967(4) 0.6176(3) 0.2039(2) 0.0476(9) Uani 1 1 d . . .
H3A H 0.8220 0.6559 0.1642 0.057 Uiso 1 1 calc R . .
C4 C 0.7764(4) 0.6740(3) 0.2793(2) 0.0521(10) Uani 1 1 d . . .
C5 C 0.7447(4) 0.6161(3) 0.3356(2) 0.0435(9) Uani 1 1 d . . .
H5A H 0.7324 0.6527 0.3879 0.052 Uiso 1 1 calc R . .
C6 C 0.7301(3) 0.5045(2) 0.31852(19) 0.0308(7) Uani 1 1 d . . .
C7 C 0.7882(6) 0.7962(3) 0.2972(3) 0.0931(19) Uani 1 1 d . . .
H7A H 0.7712 0.8220 0.3528 0.140 Uiso 1 1 calc R . .
H7B H 0.7264 0.8222 0.2612 0.140 Uiso 1 1 calc R . .
H7C H 0.8747 0.8229 0.2892 0.140 Uiso 1 1 calc R . .
C8 C 1.0389(3) 0.4331(2) 0.14231(19) 0.0327(7) Uani 1 1 d . . .
H8A H 1.0370 0.5078 0.1340 0.039 Uiso 1 1 calc R . .
H8B H 1.1147 0.4039 0.1186 0.039 Uiso 1 1 calc R . .
C9 C 1.0515(3) 0.4337(2) 0.23120(18) 0.0292(7) Uani 1 1 d . . .
C10 C 1.1112(3) 0.5211(3) 0.2850(2) 0.0383(8) Uani 1 1 d . . .
H10A H 1.1388 0.5846 0.2673 0.046 Uiso 1 1 calc R . .
C11 C 1.1300(4) 0.5144(3) 0.3648(2) 0.0441(9) Uani 1 1 d . . .
H11A H 1.1725 0.5727 0.4027 0.053 Uiso 1 1 calc R . .
C12 C 1.0862(3) 0.4221(3) 0.3890(2) 0.0414(8) Uani 1 1 d . . .
H12A H 1.0981 0.4157 0.4435 0.050 Uiso 1 1 calc R . .
C13 C 1.0251(3) 0.3395(3) 0.33244(19) 0.0340(7) Uani 1 1 d . . .
H13A H 0.9935 0.2765 0.3493 0.041 Uiso 1 1 calc R . .
C14 C 0.9476(3) 0.3055(3) 0.02073(18) 0.0359(8) Uani 1 1 d . . .
H14A H 0.9922 0.3531 -0.0100 0.043 Uiso 1 1 calc R . .
H14B H 0.8658 0.2754 -0.0103 0.043 Uiso 1 1 calc R . .
C15 C 1.0282(3) 0.2163(3) 0.03222(19) 0.0348(7) Uani 1 1 d . . .
C16 C 1.1234(4) 0.1877(3) -0.0168(2) 0.0462(9) Uani 1 1 d . . .
H16A H 1.1434 0.2280 -0.0564 0.055 Uiso 1 1 calc R . .
C17 C 1.1888(4) 0.1008(3) -0.0080(2) 0.0520(10) Uani 1 1 d . . .
H17A H 1.2537 0.0798 -0.0418 0.062 Uiso 1 1 calc R . .
C18 C 1.1590(4) 0.0445(3) 0.0507(2) 0.0457(9) Uani 1 1 d . . .
H18A H 1.2024 -0.0162 0.0579 0.055 Uiso 1 1 calc R . .
C19 C 1.0649(3) 0.0780(3) 0.0985(2) 0.0380(8) Uani 1 1 d . . .
H19A H 1.0442 0.0393 0.1389 0.046 Uiso 1 1 calc R . .
C20 C 0.4527(3) 0.4547(3) 0.34338(19) 0.0349(7) Uani 1 1 d . . .
H20A H 0.4799 0.5260 0.3769 0.042 Uiso 1 1 calc R . .
H20B H 0.3681 0.4309 0.3584 0.042 Uiso 1 1 calc R . .
C21 C 0.4403(3) 0.4648(3) 0.2565(2) 0.0375(8) Uani 1 1 d . . .
C22 C 0.4122(4) 0.5608(3) 0.2356(3) 0.0538(10) Uani 1 1 d . . .
H22A H 0.4078 0.6232 0.2753 0.065 Uiso 1 1 calc R . .
C23 C 0.3907(4) 0.5629(5) 0.1546(3) 0.0743(15) Uani 1 1 d . . .
H23A H 0.3704 0.6274 0.1382 0.089 Uiso 1 1 calc R . .
C24 C 0.3985(4) 0.4731(5) 0.0988(3) 0.0694(14) Uani 1 1 d . . .
H24A H 0.3834 0.4738 0.0434 0.083 Uiso 1 1 calc R . .
C25 C 0.4285(3) 0.3819(4) 0.1241(2) 0.0525(10) Uani 1 1 d . . .
H25A H 0.4344 0.3193 0.0850 0.063 Uiso 1 1 calc R . .
C26 C 0.5007(3) 0.3111(3) 0.41863(18) 0.0355(8) Uani 1 1 d . . .
H26A H 0.4756 0.3583 0.4668 0.043 Uiso 1 1 calc R . .
H26B H 0.5705 0.2701 0.4356 0.043 Uiso 1 1 calc R . .
C27 C 0.3885(3) 0.2351(3) 0.37966(19) 0.0333(7) Uani 1 1 d . . .
C28 C 0.2908(3) 0.2066(3) 0.4231(2) 0.0409(8) Uani 1 1 d . . .
H28A H 0.2918 0.2368 0.4784 0.049 Uiso 1 1 calc R . .
C29 C 0.1916(4) 0.1339(3) 0.3854(2) 0.0463(9) Uani 1 1 d . . .
H29A H 0.1241 0.1129 0.4145 0.056 Uiso 1 1 calc R . .
C30 C 0.1919(4) 0.0925(3) 0.3054(2) 0.0466(9) Uani 1 1 d . . .
H30A H 0.1239 0.0433 0.2779 0.056 Uiso 1 1 calc R . .
C31 C 0.2921(4) 0.1233(3) 0.2657(2) 0.0457(9) Uani 1 1 d . . .
H31A H 0.2926 0.0937 0.2104 0.055 Uiso 1 1 calc R . .
C32 C 0.7647(4) 0.0965(3) 0.2887(2) 0.0424(9) Uani 1 1 d . . .
H32A H 0.7795 0.0436 0.3200 0.051 Uiso 1 1 calc R . .
C33 C 0.5978(4) 0.1264(3) 0.0751(2) 0.0553(11) Uani 1 1 d . . .
H33A H 0.5644 0.0921 0.0226 0.066 Uiso 1 1 calc R . .
Cl1 Cl 0.15128(12) 0.80061(7) 0.20417(6) 0.0592(3) Uani 1 1 d . . .
O1A O 0.2076(5) 0.7966(4) 0.2750(2) 0.140(2) Uani 1 1 d . . .
O1B O 0.1023(6) 0.6981(2) 0.16365(19) 0.126(2) Uani 1 1 d . . .
O1C O 0.0555(6) 0.8634(4) 0.2113(7) 0.251(5) Uani 1 1 d . . .
O1D O 0.2214(10) 0.8551(4) 0.1612(3) 0.242(5) Uani 1 1 d . . .
N1S N 0.4822(5) 0.7656(4) 0.4119(2) 0.0928(15) Uani 1 1 d D . .
C1S C 0.4752(5) 0.8474(4) 0.3959(3) 0.0683(13) Uani 1 1 d D . .
C2S C 0.4651(6) 0.9506(4) 0.3745(5) 0.110(2) Uani 1 1 d D . .
H21 H 0.4193 0.9951 0.4141 0.165 Uiso 1 1 d R . .
H22 H 0.4183 0.9416 0.3215 0.165 Uiso 1 1 d R . .
H23 H 0.5506 0.9853 0.3734 0.165 Uiso 1 1 d R . .
N2S N 0.6006(13) 0.7405(9) 0.0821(7) 0.126(4) Uani 0.50 1 d PD . .
C3S C 0.5464(13) 0.8073(9) 0.1156(9) 0.120(5) Uani 0.50 1 d PD . .
C4S C 0.5020(14) 0.9013(8) 0.1620(8) 0.112(4) Uani 0.50 1 d PD . .
H41 H 0.5420 0.9132 0.2170 0.168 Uiso 0.50 1 d PR . .
H42 H 0.4091 0.8917 0.1624 0.168 Uiso 0.50 1 d PR . .
H43 H 0.5250 0.9633 0.1380 0.168 Uiso 0.50 1 d PR . .
N3S N 0.2318(11) 0.9812(8) 0.5253(7) 0.112(3) Uiso 0.50 1 d PD A 1
C5S C 0.1789(11) 0.9011(8) 0.4953(6) 0.073(3) Uiso 0.50 1 d PD A 1
C6S C 0.0848(14) 0.8087(10) 0.4600(9) 0.098(5) Uiso 0.50 1 d PD A 1
H61 H 0.0842 0.7572 0.4960 0.147 Uiso 0.50 1 d PR A 1
H62 H 0.1106 0.7747 0.4081 0.147 Uiso 0.50 1 d PR A 1
H63 H -0.0009 0.8323 0.4527 0.147 Uiso 0.50 1 d PR A 1
N3S' N 0.1309(13) 0.9944(8) 0.5230(7) 0.124(4) Uiso 0.50 1 d PD B 2
C5S' C 0.1139(12) 0.9051(8) 0.4925(7) 0.075(3) Uiso 0.50 1 d PD B 2
C6S' C 0.1305(15) 0.7944(8) 0.4614(9) 0.096(5) Uiso 0.50 1 d PD B 2
H64 H 0.1384 0.7841 0.4037 0.145 Uiso 0.50 1 d PR B 2
H65 H 0.0590 0.7468 0.4714 0.145 Uiso 0.50 1 d PR B 2
H66 H 0.2095 0.7778 0.4887 0.145 Uiso 0.50 1 d PR B 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'
S S 0.1246 0.1234 '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
O2 Mn1 O4 97.23(10) . . ?
O2 Mn1 O1 99.44(8) . . ?
O4 Mn1 O1 92.65(9) . . ?
O2 Mn1 N3 101.91(9) . . ?
O4 Mn1 N3 87.56(9) . . ?
O1 Mn1 N3 158.45(9) . . ?
O2 Mn1 N2 91.76(9) . . ?
O4 Mn1 N2 170.70(9) . . ?
O1 Mn1 N2 83.51(8) . . ?
N3 Mn1 N2 92.92(9) . . ?
O2 Mn1 N1 163.43(9) . . ?
O4 Mn1 N1 98.37(9) . . ?
O1 Mn1 N1 85.39(8) . . ?
N3 Mn1 N1 73.28(9) . . ?
N2 Mn1 N1 72.93(9) . . ?
O5 Mn2 O3 96.56(12) . . ?
O5 Mn2 O1 101.72(9) . . ?
O3 Mn2 O1 93.67(9) . . ?
O5 Mn2 N6 102.39(10) . . ?
O3 Mn2 N6 86.89(10) . . ?
O1 Mn2 N6 155.65(9) . . ?
O5 Mn2 N5 91.56(11) . . ?
O3 Mn2 N5 171.80(10) . . ?
O1 Mn2 N5 85.68(9) . . ?
N6 Mn2 N5 90.35(10) . . ?
O5 Mn2 N4 163.37(10) . . ?
O3 Mn2 N4 98.46(9) . . ?
O1 Mn2 N4 84.41(8) . . ?
N6 Mn2 N4 71.46(9) . . ?
N5 Mn2 N4 73.34(9) . . ?
O12 S1 O11 118.00(14) . . ?
O12 S1 N1 106.39(14) . . ?
O11 S1 N1 109.60(14) . . ?
O12 S1 C2 111.52(15) . . ?
O11 S1 C2 108.08(15) . . ?
N1 S1 C2 102.06(14) . . ?
O22 S2 O21 117.61(14) . . ?
O22 S2 N4 105.99(14) . . ?
O21 S2 N4 109.65(14) . . ?
O22 S2 C6 112.54(14) . . ?
O21 S2 C6 108.11(15) . . ?
N4 S2 C6 101.72(14) . . ?
C1 O1 Mn2 126.25(18) . . ?
C1 O1 Mn1 127.06(19) . . ?
Mn2 O1 Mn1 106.61(8) . . ?
C32 O2 Mn1 127.9(2) . . ?
C32 O3 Mn2 138.2(2) . . ?
C33 O4 Mn1 139.9(2) . . ?
C33 O5 Mn2 125.0(3) . . ?
C8 N1 C14 111.7(2) . . ?
C8 N1 S1 112.4(2) . . ?
C14 N1 S1 109.3(2) . . ?
C8 N1 Mn1 109.96(17) . . ?
C14 N1 Mn1 102.23(17) . . ?
S1 N1 Mn1 110.72(12) . . ?
C9 N2 C13 118.1(3) . . ?
C9 N2 Mn1 119.03(19) . . ?
C13 N2 Mn1 120.1(2) . . ?
C15 N3 C19 118.6(3) . . ?
C15 N3 Mn1 117.0(2) . . ?
C19 N3 Mn1 124.3(2) . . ?
C20 N4 C26 112.3(2) . . ?
C20 N4 S2 112.1(2) . . ?
C26 N4 S2 109.2(2) . . ?
C20 N4 Mn2 108.32(18) . . ?
C26 N4 Mn2 102.69(18) . . ?
S2 N4 Mn2 111.78(12) . . ?
C21 N5 C25 118.0(3) . . ?
C21 N5 Mn2 119.1(2) . . ?
C25 N5 Mn2 120.4(3) . . ?
C27 N6 C31 118.4(3) . . ?
C27 N6 Mn2 118.0(2) . . ?
C31 N6 Mn2 123.5(2) . . ?
O1 C1 C6 122.9(3) . . ?
O1 C1 C2 123.0(3) . . ?
C6 C1 C2 114.2(3) . . ?
C3 C2 C1 122.4(3) . . ?
C3 C2 S1 117.1(3) . . ?
C1 C2 S1 120.5(2) . . ?
C2 C3 C4 121.4(3) . . ?
C2 C3 H3A 119.3 . . ?
C4 C3 H3A 119.3 . . ?
C5 C4 C3 117.6(3) . . ?
C5 C4 C7 121.7(4) . . ?
C3 C4 C7 120.7(4) . . ?
C4 C5 C6 121.7(3) . . ?
C4 C5 H5A 119.1 . . ?
C6 C5 H5A 119.1 . . ?
C5 C6 C1 122.7(3) . . ?
C5 C6 S2 117.2(2) . . ?
C1 C6 S2 120.2(2) . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N1 C8 C9 112.9(2) . . ?
N1 C8 H8A 109.0 . . ?
C9 C8 H8A 109.0 . . ?
N1 C8 H8B 109.0 . . ?
C9 C8 H8B 109.0 . . ?
H8A C8 H8B 107.8 . . ?
N2 C9 C10 122.3(3) . . ?
N2 C9 C8 116.7(3) . . ?
C10 C9 C8 120.9(3) . . ?
C11 C10 C9 118.8(3) . . ?
C11 C10 H10A 120.6 . . ?
C9 C10 H10A 120.6 . . ?
C12 C11 C10 119.3(3) . . ?
C12 C11 H11A 120.3 . . ?
C10 C11 H11A 120.3 . . ?
C13 C12 C11 118.6(3) . . ?
C13 C12 H12A 120.7 . . ?
C11 C12 H12A 120.7 . . ?
N2 C13 C12 123.0(3) . . ?
N2 C13 H13A 118.5 . . ?
C12 C13 H13A 118.5 . . ?
N1 C14 C15 110.3(3) . . ?
N1 C14 H14A 109.6 . . ?
C15 C14 H14A 109.6 . . ?
N1 C14 H14B 109.6 . . ?
C15 C14 H14B 109.6 . . ?
H14A C14 H14B 108.1 . . ?
N3 C15 C16 121.3(3) . . ?
N3 C15 C14 117.1(3) . . ?
C16 C15 C14 121.5(3) . . ?
C17 C16 C15 119.7(3) . . ?
C17 C16 H16A 120.1 . . ?
C15 C16 H16A 120.1 . . ?
C16 C17 C18 119.0(3) . . ?
C16 C17 H17A 120.5 . . ?
C18 C17 H17A 120.5 . . ?
C19 C18 C17 118.5(3) . . ?
C19 C18 H18A 120.7 . . ?
C17 C18 H18A 120.7 . . ?
N3 C19 C18 122.7(3) . . ?
N3 C19 H19A 118.6 . . ?
C18 C19 H19A 118.6 . . ?
N4 C20 C21 113.2(3) . . ?
N4 C20 H20A 108.9 . . ?
C21 C20 H20A 108.9 . . ?
N4 C20 H20B 108.9 . . ?
C21 C20 H20B 108.9 . . ?
H20A C20 H20B 107.8 . . ?
N5 C21 C22 122.4(3) . . ?
N5 C21 C20 117.2(3) . . ?
C22 C21 C20 120.3(3) . . ?
C21 C22 C23 117.8(4) . . ?
C21 C22 H22A 121.1 . . ?
C23 C22 H22A 121.1 . . ?
C24 C23 C22 120.2(4) . . ?
C24 C23 H23A 119.9 . . ?
C22 C23 H23A 119.9 . . ?
C23 C24 C25 118.6(4) . . ?
C23 C24 H24A 120.7 . . ?
C25 C24 H24A 120.7 . . ?
N5 C25 C24 123.0(4) . . ?
N5 C25 H25A 118.5 . . ?
C24 C25 H25A 118.5 . . ?
N4 C26 C27 109.9(2) . . ?
N4 C26 H26A 109.7 . . ?
C27 C26 H26A 109.7 . . ?
N4 C26 H26B 109.7 . . ?
C27 C26 H26B 109.7 . . ?
H26A C26 H26B 108.2 . . ?
N6 C27 C28 121.5(3) . . ?
N6 C27 C26 117.1(3) . . ?
C28 C27 C26 121.4(3) . . ?
C29 C28 C27 119.4(3) . . ?
C29 C28 H28A 120.3 . . ?
C27 C28 H28A 120.3 . . ?
C30 C29 C28 119.1(3) . . ?
C30 C29 H29A 120.5 . . ?
C28 C29 H29A 120.5 . . ?
C29 C30 C31 118.8(4) . . ?
C29 C30 H30A 120.6 . . ?
C31 C30 H30A 120.6 . . ?
N6 C31 C30 122.8(3) . . ?
N6 C31 H31A 118.6 . . ?
C30 C31 H31A 118.6 . . ?
O3 C32 O2 128.0(3) . . ?
O3 C32 H32A 116.0 . . ?
O2 C32 H32A 116.0 . . ?
O4 C33 O5 128.8(3) . . ?
O4 C33 H33A 115.6 . . ?
O5 C33 H33A 115.6 . . ?
O1A Cl1 O1D 113.9(4) . . ?
O1A Cl1 O1C 110.8(5) . . ?
O1D Cl1 O1C 97.8(6) . . ?
O1A Cl1 O1B 110.8(2) . . ?
O1D Cl1 O1B 114.3(3) . . ?
O1C Cl1 O1B 108.4(4) . . ?
N1S C1S C2S 179.1(6) . . ?
C1S C2S H21 109.3 . . ?
C1S C2S H22 109.5 . . ?
H21 C2S H22 109.5 . . ?
C1S C2S H23 109.5 . . ?
H21 C2S H23 109.5 . . ?
H22 C2S H23 109.5 . . ?
N2S C3S C4S 169.2(17) . . ?
C3S C4S H41 109.6 . . ?
C3S C4S H42 109.7 . . ?
H41 C4S H42 109.5 . . ?
C3S C4S H43 109.1 . . ?
H41 C4S H43 109.5 . . ?
H42 C4S H43 109.5 . . ?
N3S C5S C6S 167.6(15) . . ?
C5S C6S H61 108.9 . . ?
C5S C6S H62 108.7 . . ?
H61 C6S H62 109.5 . . ?
C5S C6S H63 110.8 . . ?
H61 C6S H63 109.5 . . ?
H62 C6S H63 109.5 . . ?
N3S' C5S' C6S' 163.8(16) . . ?
C5S' C6S' H64 109.8 . . ?
C5S' C6S' H65 111.5 . . ?
C5S' C6S' H66 107.1 . . ?
H64 C6S' H65 109.5 . . ?
H64 C6S' H66 109.5 . . ?
H65 C6S' H66 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 Mn2 3.4712(7) . ?
Mn1 O2 2.090(2) . ?
Mn1 O4 2.121(3) . ?
Mn1 O1 2.172(2) . ?
Mn1 N3 2.232(3) . ?
Mn1 N2 2.277(3) . ?
Mn1 N1 2.434(2) . ?
Mn2 O5 2.093(2) . ?
Mn2 O3 2.129(3) . ?
Mn2 O1 2.158(2) . ?
Mn2 N6 2.244(3) . ?
Mn2 N5 2.258(3) . ?
Mn2 N4 2.459(2) . ?
S1 O12 1.420(2) . ?
S1 O11 1.434(2) . ?
S1 N1 1.696(3) . ?
S1 C2 1.755(3) . ?
S2 O22 1.428(2) . ?
S2 O21 1.439(2) . ?
S2 N4 1.688(3) . ?
S2 C6 1.753(3) . ?
O1 C1 1.313(3) . ?
O2 C32 1.245(4) . ?
O3 C32 1.238(4) . ?
O4 C33 1.227(5) . ?
O5 C33 1.246(4) . ?
N1 C8 1.489(4) . ?
N1 C14 1.495(4) . ?
N2 C9 1.342(4) . ?
N2 C13 1.345(4) . ?
N3 C15 1.340(4) . ?
N3 C19 1.342(4) . ?
N4 C20 1.496(4) . ?
N4 C26 1.497(4) . ?
N5 C21 1.336(5) . ?
N5 C25 1.350(4) . ?
N6 C27 1.340(4) . ?
N6 C31 1.343(5) . ?
C1 C6 1.412(4) . ?
C1 C2 1.419(4) . ?
C2 C3 1.387(5) . ?
C3 C4 1.393(5) . ?
C3 H3A 0.950 . ?
C4 C5 1.365(5) . ?
C4 C7 1.526(5) . ?
C5 C6 1.394(4) . ?
C5 H5A 0.950 . ?
C7 H7A 0.980 . ?
C7 H7B 0.980 . ?
C7 H7C 0.980 . ?
C8 C9 1.512(4) . ?
C8 H8A 0.990 . ?
C8 H8B 0.990 . ?
C9 C10 1.383(5) . ?
C10 C11 1.383(5) . ?
C10 H10A 0.950 . ?
C11 C12 1.379(5) . ?
C11 H11A 0.950 . ?
C12 C13 1.373(5) . ?
C12 H12A 0.950 . ?
C13 H13A 0.950 . ?
C14 C15 1.503(5) . ?
C14 H14A 0.990 . ?
C14 H14B 0.990 . ?
C15 C16 1.381(5) . ?
C16 C17 1.374(5) . ?
C16 H16A 0.950 . ?
C17 C18 1.381(5) . ?
C17 H17A 0.950 . ?
C18 C19 1.374(5) . ?
C18 H18A 0.950 . ?
C19 H19A 0.950 . ?
C20 C21 1.509(4) . ?
C20 H20A 0.990 . ?
C20 H20B 0.990 . ?
C21 C22 1.384(5) . ?
C22 C23 1.390(6) . ?
C22 H22A 0.950 . ?
C23 C24 1.360(7) . ?
C23 H23A 0.950 . ?
C24 C25 1.363(6) . ?
C24 H24A 0.950 . ?
C25 H25A 0.950 . ?
C26 C27 1.503(5) . ?
C26 H26A 0.990 . ?
C26 H26B 0.990 . ?
C27 C28 1.382(5) . ?
C28 C29 1.380(5) . ?
C28 H28A 0.950 . ?
C29 C30 1.371(5) . ?
C29 H29A 0.950 . ?
C30 C31 1.371(5) . ?
C30 H30A 0.950 . ?
C31 H31A 0.950 . ?
C32 H32A 0.950 . ?
C33 H33A 0.950 . ?
Cl1 O1A 1.318(4) . ?
Cl1 O1D 1.329(5) . ?
Cl1 O1C 1.334(6) . ?
Cl1 O1B 1.403(3) . ?
N1S C1S 1.134(5) . ?
C1S C2S 1.439(5) . ?
C2S H21 0.980 . ?
C2S H22 0.980 . ?
C2S H23 0.980 . ?
N2S C3S 1.148(8) . ?
C3S C4S 1.439(8) . ?
C4S H41 0.980 . ?
C4S H42 0.980 . ?
C4S H43 0.980 . ?
N3S C5S 1.139(7) . ?
C5S C6S 1.488(8) . ?
C6S H61 0.980 . ?
C6S H62 0.980 . ?
C6S H63 0.980 . ?
N3S' C5S' 1.156(8) . ?
C5S' C6S' 1.441(8) . ?
C6S' H64 0.980 . ?
C6S' H65 0.980 . ?
C6S' H66 0.980 . ?
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
O5 Mn2 O1 C1 126.4(2) . . . . ?
O3 Mn2 O1 C1 -136.1(2) . . . . ?
N6 Mn2 O1 C1 -45.5(3) . . . . ?
N5 Mn2 O1 C1 35.7(2) . . . . ?
N4 Mn2 O1 C1 -37.9(2) . . . . ?
O5 Mn2 O1 Mn1 -50.63(12) . . . . ?
O3 Mn2 O1 Mn1 46.86(10) . . . . ?
N6 Mn2 O1 Mn1 137.4(2) . . . . ?
N5 Mn2 O1 Mn1 -141.33(10) . . . . ?
N4 Mn2 O1 Mn1 145.02(9) . . . . ?
O2 Mn1 O1 C1 130.8(2) . . . . ?
O4 Mn1 O1 C1 -131.4(2) . . . . ?
N3 Mn1 O1 C1 -41.3(4) . . . . ?
N2 Mn1 O1 C1 40.1(2) . . . . ?
N1 Mn1 O1 C1 -33.2(2) . . . . ?
O2 Mn1 O1 Mn2 -52.13(10) . . . . ?
O4 Mn1 O1 Mn2 45.65(10) . . . . ?
N3 Mn1 O1 Mn2 135.7(2) . . . . ?
N2 Mn1 O1 Mn2 -142.85(10) . . . . ?
N1 Mn1 O1 Mn2 143.84(10) . . . . ?
O4 Mn1 O2 C32 -61.7(3) . . . . ?
O1 Mn1 O2 C32 32.2(3) . . . . ?
N3 Mn1 O2 C32 -150.7(3) . . . . ?
N2 Mn1 O2 C32 115.9(3) . . . . ?
N1 Mn1 O2 C32 138.1(3) . . . . ?
O5 Mn2 O3 C32 76.2(4) . . . . ?
O1 Mn2 O3 C32 -26.1(4) . . . . ?
N6 Mn2 O3 C32 178.3(4) . . . . ?
N4 Mn2 O3 C32 -111.0(4) . . . . ?
O2 Mn1 O4 C33 78.1(4) . . . . ?
O1 Mn1 O4 C33 -21.7(4) . . . . ?
N3 Mn1 O4 C33 179.9(4) . . . . ?
N1 Mn1 O4 C33 -107.4(4) . . . . ?
O3 Mn2 O5 C33 -70.7(4) . . . . ?
O1 Mn2 O5 C33 24.4(4) . . . . ?
N6 Mn2 O5 C33 -159.0(4) . . . . ?
N5 Mn2 O5 C33 110.3(4) . . . . ?
N4 Mn2 O5 C33 134.7(4) . . . . ?
O12 S1 N1 C8 -174.99(19) . . . . ?
O11 S1 N1 C8 56.4(2) . . . . ?
C2 S1 N1 C8 -58.0(2) . . . . ?
O12 S1 N1 C14 60.3(2) . . . . ?
O11 S1 N1 C14 -68.3(2) . . . . ?
C2 S1 N1 C14 177.3(2) . . . . ?
O12 S1 N1 Mn1 -51.55(15) . . . . ?
O11 S1 N1 Mn1 179.83(13) . . . . ?
C2 S1 N1 Mn1 65.44(16) . . . . ?
O2 Mn1 N1 C8 -10.9(4) . . . . ?
O4 Mn1 N1 C8 -171.07(19) . . . . ?
O1 Mn1 N1 C8 96.92(19) . . . . ?
N3 Mn1 N1 C8 -86.2(2) . . . . ?
N2 Mn1 N1 C8 12.31(18) . . . . ?
O2 Mn1 N1 C14 107.9(3) . . . . ?
O4 Mn1 N1 C14 -52.3(2) . . . . ?
O1 Mn1 N1 C14 -144.28(19) . . . . ?
N3 Mn1 N1 C14 32.60(19) . . . . ?
N2 Mn1 N1 C14 131.1(2) . . . . ?
O2 Mn1 N1 S1 -135.7(3) . . . . ?
O4 Mn1 N1 S1 64.08(14) . . . . ?
O1 Mn1 N1 S1 -27.93(12) . . . . ?
N3 Mn1 N1 S1 148.96(15) . . . . ?
N2 Mn1 N1 S1 -112.54(14) . . . . ?
O2 Mn1 N2 C9 179.0(2) . . . . ?
O1 Mn1 N2 C9 -81.7(2) . . . . ?
N3 Mn1 N2 C9 77.0(2) . . . . ?
N1 Mn1 N2 C9 5.5(2) . . . . ?
O2 Mn1 N2 C13 -20.3(2) . . . . ?
O1 Mn1 N2 C13 79.0(2) . . . . ?
N3 Mn1 N2 C13 -122.3(2) . . . . ?
N1 Mn1 N2 C13 166.2(2) . . . . ?
O2 Mn1 N3 C15 -178.3(2) . . . . ?
O4 Mn1 N3 C15 84.9(2) . . . . ?
O1 Mn1 N3 C15 -6.2(4) . . . . ?
N2 Mn1 N3 C15 -85.9(2) . . . . ?
N1 Mn1 N3 C15 -14.6(2) . . . . ?
O2 Mn1 N3 C19 -1.5(3) . . . . ?
O4 Mn1 N3 C19 -98.4(3) . . . . ?
O1 Mn1 N3 C19 170.6(2) . . . . ?
N2 Mn1 N3 C19 90.9(3) . . . . ?
N1 Mn1 N3 C19 162.1(3) . . . . ?
O22 S2 N4 C20 -176.3(2) . . . . ?
O21 S2 N4 C20 55.8(2) . . . . ?
C6 S2 N4 C20 -58.5(2) . . . . ?
O22 S2 N4 C26 58.5(2) . . . . ?
O21 S2 N4 C26 -69.4(2) . . . . ?
C6 S2 N4 C26 176.3(2) . . . . ?
O22 S2 N4 Mn2 -54.42(15) . . . . ?
O21 S2 N4 Mn2 177.67(12) . . . . ?
C6 S2 N4 Mn2 63.39(15) . . . . ?
O5 Mn2 N4 C20 -13.1(4) . . . . ?
O3 Mn2 N4 C20 -167.51(19) . . . . ?
O1 Mn2 N4 C20 99.60(19) . . . . ?
N6 Mn2 N4 C20 -83.7(2) . . . . ?
N5 Mn2 N4 C20 12.45(19) . . . . ?
O5 Mn2 N4 C26 105.9(4) . . . . ?
O3 Mn2 N4 C26 -48.5(2) . . . . ?
O1 Mn2 N4 C26 -141.40(19) . . . . ?
N6 Mn2 N4 C26 35.30(19) . . . . ?
N5 Mn2 N4 C26 131.4(2) . . . . ?
O5 Mn2 N4 S2 -137.1(3) . . . . ?
O3 Mn2 N4 S2 68.46(14) . . . . ?
O1 Mn2 N4 S2 -24.43(12) . . . . ?
N6 Mn2 N4 S2 152.27(15) . . . . ?
N5 Mn2 N4 S2 -111.58(14) . . . . ?
O5 Mn2 N5 C21 178.4(3) . . . . ?
O1 Mn2 N5 C21 -79.9(2) . . . . ?
N6 Mn2 N5 C21 76.0(3) . . . . ?
N4 Mn2 N5 C21 5.5(2) . . . . ?
O5 Mn2 N5 C25 -20.0(3) . . . . ?
O1 Mn2 N5 C25 81.6(3) . . . . ?
N6 Mn2 N5 C25 -122.4(3) . . . . ?
N4 Mn2 N5 C25 167.1(3) . . . . ?
O5 Mn2 N6 C27 176.0(2) . . . . ?
O3 Mn2 N6 C27 80.0(2) . . . . ?
O1 Mn2 N6 C27 -12.0(4) . . . . ?
N5 Mn2 N6 C27 -92.3(2) . . . . ?
N4 Mn2 N6 C27 -20.0(2) . . . . ?
O5 Mn2 N6 C31 -3.1(3) . . . . ?
O3 Mn2 N6 C31 -99.2(3) . . . . ?
O1 Mn2 N6 C31 168.8(2) . . . . ?
N5 Mn2 N6 C31 88.6(3) . . . . ?
N4 Mn2 N6 C31 160.8(3) . . . . ?
Mn2 O1 C1 C6 56.1(4) . . . . ?
Mn1 O1 C1 C6 -127.4(3) . . . . ?
Mn2 O1 C1 C2 -123.9(3) . . . . ?
Mn1 O1 C1 C2 52.6(4) . . . . ?
O1 C1 C2 C3 178.6(3) . . . . ?
C6 C1 C2 C3 -1.4(5) . . . . ?
O1 C1 C2 S1 1.4(4) . . . . ?
C6 C1 C2 S1 -178.6(2) . . . . ?
O12 S1 C2 C3 -126.7(3) . . . . ?
O11 S1 C2 C3 4.6(3) . . . . ?
N1 S1 C2 C3 120.1(3) . . . . ?
O12 S1 C2 C1 50.6(3) . . . . ?
O11 S1 C2 C1 -178.1(3) . . . . ?
N1 S1 C2 C1 -62.6(3) . . . . ?
C1 C2 C3 C4 -0.9(6) . . . . ?
S1 C2 C3 C4 176.3(3) . . . . ?
C2 C3 C4 C5 2.4(6) . . . . ?
C2 C3 C4 C7 -177.1(4) . . . . ?
C3 C4 C5 C6 -1.5(6) . . . . ?
C7 C4 C5 C6 178.0(4) . . . . ?
C4 C5 C6 C1 -1.0(6) . . . . ?
C4 C5 C6 S2 179.2(3) . . . . ?
O1 C1 C6 C5 -177.6(3) . . . . ?
C2 C1 C6 C5 2.3(5) . . . . ?
O1 C1 C6 S2 2.2(4) . . . . ?
C2 C1 C6 S2 -177.8(2) . . . . ?
O22 S2 C6 C5 -130.5(3) . . . . ?
O21 S2 C6 C5 1.0(3) . . . . ?
N4 S2 C6 C5 116.5(3) . . . . ?
O22 S2 C6 C1 49.6(3) . . . . ?
O21 S2 C6 C1 -178.8(2) . . . . ?
N4 S2 C6 C1 -63.4(3) . . . . ?
C14 N1 C8 C9 -139.8(3) . . . . ?
S1 N1 C8 C9 96.9(3) . . . . ?
Mn1 N1 C8 C9 -27.0(3) . . . . ?
C13 N2 C9 C10 -0.8(4) . . . . ?
Mn1 N2 C9 C10 160.3(2) . . . . ?
C13 N2 C9 C8 175.9(3) . . . . ?
Mn1 N2 C9 C8 -22.9(3) . . . . ?
N1 C8 C9 N2 34.0(4) . . . . ?
N1 C8 C9 C10 -149.2(3) . . . . ?
N2 C9 C10 C11 2.0(5) . . . . ?
C8 C9 C10 C11 -174.7(3) . . . . ?
C9 C10 C11 C12 -1.5(5) . . . . ?
C10 C11 C12 C13 0.0(5) . . . . ?
C9 N2 C13 C12 -0.8(5) . . . . ?
Mn1 N2 C13 C12 -161.7(3) . . . . ?
C11 C12 C13 N2 1.2(5) . . . . ?
C8 N1 C14 C15 70.5(3) . . . . ?
S1 N1 C14 C15 -164.5(2) . . . . ?
Mn1 N1 C14 C15 -47.1(3) . . . . ?
C19 N3 C15 C16 -2.7(5) . . . . ?
Mn1 N3 C15 C16 174.2(3) . . . . ?
C19 N3 C15 C14 175.1(3) . . . . ?
Mn1 N3 C15 C14 -7.9(4) . . . . ?
N1 C14 C15 N3 40.7(4) . . . . ?
N1 C14 C15 C16 -141.5(3) . . . . ?
N3 C15 C16 C17 2.4(5) . . . . ?
C14 C15 C16 C17 -175.3(3) . . . . ?
C15 C16 C17 C18 -0.9(6) . . . . ?
C16 C17 C18 C19 -0.3(6) . . . . ?
C15 N3 C19 C18 1.5(5) . . . . ?
Mn1 N3 C19 C18 -175.1(3) . . . . ?
C17 C18 C19 N3 0.0(5) . . . . ?
C26 N4 C20 C21 -140.1(3) . . . . ?
S2 N4 C20 C21 96.4(3) . . . . ?
Mn2 N4 C20 C21 -27.4(3) . . . . ?
C25 N5 C21 C22 -1.7(5) . . . . ?
Mn2 N5 C21 C22 160.3(3) . . . . ?
C25 N5 C21 C20 174.4(3) . . . . ?
Mn2 N5 C21 C20 -23.6(4) . . . . ?
N4 C20 C21 N5 35.1(4) . . . . ?
N4 C20 C21 C22 -148.7(3) . . . . ?
N5 C21 C22 C23 1.7(6) . . . . ?
C20 C21 C22 C23 -174.4(3) . . . . ?
C21 C22 C23 C24 -0.6(6) . . . . ?
C22 C23 C24 C25 -0.4(7) . . . . ?
C21 N5 C25 C24 0.6(5) . . . . ?
Mn2 N5 C25 C24 -161.1(3) . . . . ?
C23 C24 C25 N5 0.4(6) . . . . ?
C20 N4 C26 C27 68.7(3) . . . . ?
S2 N4 C26 C27 -166.2(2) . . . . ?
Mn2 N4 C26 C27 -47.4(3) . . . . ?
C31 N6 C27 C28 0.6(5) . . . . ?
Mn2 N6 C27 C28 -178.6(2) . . . . ?
C31 N6 C27 C26 178.4(3) . . . . ?
Mn2 N6 C27 C26 -0.8(4) . . . . ?
N4 C26 C27 N6 36.1(4) . . . . ?
N4 C26 C27 C28 -146.1(3) . . . . ?
N6 C27 C28 C29 -0.2(5) . . . . ?
C26 C27 C28 C29 -178.0(3) . . . . ?
C27 C28 C29 C30 -0.7(5) . . . . ?
C28 C29 C30 C31 1.2(5) . . . . ?
C27 N6 C31 C30 -0.1(5) . . . . ?
Mn2 N6 C31 C30 179.1(3) . . . . ?
C29 C30 C31 N6 -0.8(6) . . . . ?
Mn2 O3 C32 O2 0.0(7) . . . . ?
Mn1 O2 C32 O3 -3.6(6) . . . . ?
Mn1 O4 C33 O5 -11.5(8) . . . . ?
Mn2 O5 C33 O4 9.4(7) . . . . ?
