#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:40:45 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179857 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/53/7015366.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_7015366
loop_
_publ_author_name
'Zhou, Hong-Bo'
'Wang, Hui-Sheng'
'Chen, Ying'
'Xu, Yong-Lu'
'Song, Xiao-Jiao'
'Song, You'
'Zhang, Yi-Quan'
'You, Xiao-Zeng'
_publ_section_title
;
 Synthesis, structure, magnetic properties and DFT calculations of two
 hydroxo-bridged complexes based on Mn(III)(Schiff-Bases).
;
_journal_issue                   22
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5999
_journal_page_last               6006
_journal_paper_doi               10.1039/c0dt01544j
_journal_volume                  40
_journal_year                    2011
_chemical_formula_sum            'C36 H43 Cl Mn2 N4 O12'
_chemical_formula_weight         869.07
_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                 122.030(19)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.886(4)
_cell_length_b                   23.749(6)
_cell_length_c                   14.729(3)
_cell_measurement_temperature    293(2)
_cell_volume                     4118(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0580
_diffrn_reflns_av_sigmaI/netI    0.0813
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            20341
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.71
_exptl_absorpt_coefficient_mu    0.741
_exptl_absorpt_correction_T_max  0.8660
_exptl_absorpt_correction_T_min  0.8364
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_density_diffrn    1.402
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1800
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.934
_refine_diff_density_min         -0.635
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     536
_refine_ls_number_reflns         7228
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.1083
_refine_ls_R_factor_gt           0.0664
_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)+(0.0900P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1590
_refine_ls_wR_factor_ref         0.1717
_reflns_number_gt                4675
_reflns_number_total             7228
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0dt01544j.txt
_cod_data_source_block           2
_cod_original_cell_volume        4117.9(18)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7015366
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
C1 C 1.1443(6) 0.9007(3) 1.0564(5) 0.0725(18) Uani 1 1 d . . .
H1A H 1.0879 0.8808 1.0625 0.109 Uiso 1 1 calc R . .
H1B H 1.1763 0.9302 1.1090 0.109 Uiso 1 1 calc R . .
H1C H 1.2032 0.8751 1.0679 0.109 Uiso 1 1 calc R . .
C2 C 1.0895(5) 0.9264(2) 0.9444(4) 0.0541(13) Uani 1 1 d . . .
C3 C 1.0742(4) 0.9823(2) 0.9274(4) 0.0514(13) Uani 1 1 d . . .
H3 H 1.0963 1.0052 0.9865 0.062 Uiso 1 1 calc R . .
C4 C 1.0284(4) 1.0086(2) 0.8287(4) 0.0460(11) Uani 1 1 d . . .
H4 H 1.0222 1.0476 0.8227 0.055 Uiso 1 1 calc R . .
C5 C 0.9914(4) 0.9744(2) 0.7381(4) 0.0434(11) Uani 1 1 d . . .
C6 C 1.0054(4) 0.9154(2) 0.7509(4) 0.0400(11) Uani 1 1 d . . .
C7 C 1.0543(5) 0.8931(2) 0.8568(4) 0.0540(13) Uani 1 1 d . . .
H7 H 1.0625 0.8543 0.8663 0.065 Uiso 1 1 calc R . .
C8 C 0.9674(4) 0.8763(2) 0.6628(4) 0.0444(11) Uani 1 1 d . . .
H8 H 0.9782 0.8380 0.6786 0.053 Uiso 1 1 calc R . .
C9 C 0.8773(5) 0.8461(2) 0.4797(4) 0.0494(12) Uani 1 1 d . . .
H9A H 0.9166 0.8107 0.5097 0.059 Uiso 1 1 calc R . .
H9B H 0.7965 0.8400 0.4477 0.059 Uiso 1 1 calc R . .
C10 C 0.9011(5) 0.8677(2) 0.3980(4) 0.0535(13) Uani 1 1 d . . .
H10A H 0.9817 0.8655 0.4252 0.064 Uiso 1 1 calc R . .
H10B H 0.8604 0.8456 0.3329 0.064 Uiso 1 1 calc R . .
C11 C 0.8109(4) 0.9492(2) 0.2833(4) 0.0507(12) Uani 1 1 d . . .
H11 H 0.7943 0.9259 0.2261 0.061 Uiso 1 1 calc R . .
C12 C 0.7765(4) 1.0076(2) 0.2598(4) 0.0474(12) Uani 1 1 d . . .
C13 C 0.8231(4) 1.0478(2) 0.3419(4) 0.0425(11) Uani 1 1 d . . .
C14 C 0.7905(4) 1.1037(2) 0.3125(4) 0.0500(12) Uani 1 1 d . . .
H14 H 0.8196 1.1315 0.3650 0.060 Uiso 1 1 calc R . .
C15 C 0.7148(5) 1.1188(2) 0.2054(5) 0.0594(15) Uani 1 1 d . . .
H15 H 0.6943 1.1563 0.1882 0.071 Uiso 1 1 calc R . .
C16 C 0.6695(5) 1.0784(3) 0.1242(4) 0.0601(15) Uani 1 1 d . . .
C17 C 0.7003(4) 1.0249(2) 0.1539(4) 0.0490(12) Uani 1 1 d . . .
H17 H 0.6693 0.9974 0.1009 0.059 Uiso 1 1 calc R . .
C18 C 0.5869(5) 1.0934(2) 0.0084(4) 0.0613(15) Uani 1 1 d . . .
H18A H 0.5154 1.0752 -0.0162 0.092 Uiso 1 1 calc R . .
H18B H 0.6166 1.0811 -0.0341 0.092 Uiso 1 1 calc R . .
H18C H 0.5761 1.1335 0.0017 0.092 Uiso 1 1 calc R . .
C19 C 0.3282(6) 1.1835(3) 0.0015(5) 0.0757(19) Uani 1 1 d . . .
H19A H 0.2550 1.1736 -0.0588 0.113 Uiso 1 1 calc R . .
H19B H 0.3807 1.1886 -0.0215 0.113 Uiso 1 1 calc R . .
H19C H 0.3224 1.2179 0.0326 0.113 Uiso 1 1 calc R . .
C20 C 0.3710(5) 1.1362(3) 0.0854(4) 0.0597(15) Uani 1 1 d . . .
C21 C 0.3287(5) 1.0826(2) 0.0619(4) 0.0544(13) Uani 1 1 d . . .
H21 H 0.2719 1.0744 -0.0083 0.065 Uiso 1 1 calc R . .
C22 C 0.3652(4) 1.0408(2) 0.1358(4) 0.0510(13) Uani 1 1 d . . .
H22 H 0.3307 1.0056 0.1162 0.061 Uiso 1 1 calc R . .
C23 C 0.4553(4) 1.0503(2) 0.2422(3) 0.0404(11) Uani 1 1 d . . .
C24 C 0.5028(4) 1.1031(2) 0.2682(4) 0.0456(12) Uani 1 1 d . . .
C25 C 0.4603(5) 1.1455(2) 0.1882(4) 0.0547(14) Uani 1 1 d . . .
H25 H 0.4941 1.1809 0.2060 0.066 Uiso 1 1 calc R . .
C26 C 0.5981(4) 1.1187(2) 0.3741(4) 0.0444(11) Uani 1 1 d . . .
H26 H 0.6270 1.1551 0.3841 0.053 Uiso 1 1 calc R . .
C27 C 0.7466(4) 1.1044(2) 0.5560(4) 0.0471(12) Uani 1 1 d . . .
H27A H 0.7490 1.1452 0.5600 0.057 Uiso 1 1 calc R . .
H27B H 0.8154 1.0910 0.5614 0.057 Uiso 1 1 calc R . .
C28 C 0.7347(4) 1.0797(2) 0.6440(4) 0.0446(11) Uani 1 1 d . . .
H28A H 0.8060 1.0829 0.7122 0.054 Uiso 1 1 calc R . .
H28B H 0.6768 1.0999 0.6488 0.054 Uiso 1 1 calc R . .
C29 C 0.7363(4) 0.9814(2) 0.6864(4) 0.0431(11) Uani 1 1 d . . .
H29 H 0.7887 0.9910 0.7572 0.052 Uiso 1 1 calc R . .
C30 C 0.7021(4) 0.9243(2) 0.6648(4) 0.0417(11) Uani 1 1 d . . .
C31 C 0.7643(4) 0.8846(2) 0.7473(4) 0.0496(13) Uani 1 1 d . . .
H31 H 0.8244 0.8969 0.8131 0.060 Uiso 1 1 calc R . .
C32 C 0.7379(5) 0.8272(2) 0.7326(5) 0.0567(14) Uani 1 1 d . . .
C33 C 0.8034(5) 0.7860(3) 0.8234(5) 0.0690(17) Uani 1 1 d . . .
H33A H 0.8534 0.8063 0.8882 0.104 Uiso 1 1 calc R . .
H33B H 0.8471 0.7615 0.8070 0.104 Uiso 1 1 calc R . .
H33C H 0.7513 0.7641 0.8328 0.104 Uiso 1 1 calc R . .
C34 C 0.6497(5) 0.8109(2) 0.6358(5) 0.0621(16) Uani 1 1 d . . .
H34 H 0.6307 0.7729 0.6234 0.075 Uiso 1 1 calc R . .
C35 C 0.5869(5) 0.8495(2) 0.5544(5) 0.0612(15) Uani 1 1 d . . .
H35 H 0.5264 0.8368 0.4891 0.073 Uiso 1 1 calc R . .
C36 C 0.6117(4) 0.9060(2) 0.5679(4) 0.0456(12) Uani 1 1 d . . .
Cl1 Cl 0.03527(16) 0.79218(7) 0.21657(13) 0.0722(5) Uani 1 1 d . . .
Mn1 Mn 0.59956(6) 1.00781(3) 0.46048(5) 0.0360(2) Uani 1 1 d . . .
Mn2 Mn 0.89300(6) 0.96799(3) 0.50739(6) 0.0397(2) Uani 1 1 d . . .
N1 N 0.6439(3) 1.08491(16) 0.4540(3) 0.0399(9) Uani 1 1 d . . .
N2 N 0.7026(3) 1.02001(17) 0.6190(3) 0.0432(9) Uani 1 1 d . . .
N3 N 0.8620(3) 0.92750(16) 0.3763(3) 0.0425(9) Uani 1 1 d . . .
N4 N 0.9202(3) 0.89089(15) 0.5653(3) 0.0424(9) Uani 1 1 d . . .
O1 O 0.9469(3) 0.99967(12) 0.6430(2) 0.0421(7) Uani 1 1 d . . .
O2 O 0.8974(3) 1.03750(13) 0.4450(2) 0.0453(8) Uani 1 1 d . . .
O3 O 0.7240(3) 0.96704(15) 0.4468(3) 0.0492(8) Uani 1 1 d . . .
H100 H 0.6902 0.9372 0.4055 0.074 Uiso 1 1 d R . .
O4 O 0.5417(3) 0.94203(13) 0.4893(2) 0.0453(8) Uani 1 1 d . . .
O5 O 0.4871(3) 1.00840(14) 0.3121(2) 0.0469(8) Uani 1 1 d . . .
O8 O 0.000(3) 0.8475(15) 0.227(2) 0.076(6) Uani 0.49 1 d P A 2
O9 O 0.0356(11) 0.7564(4) 0.2932(10) 0.083(3) Uani 0.49 1 d P A 2
O10 O -0.0229(10) 0.7744(4) 0.1105(7) 0.080(3) Uani 0.49 1 d P A 2
O11 O 0.1567(9) 0.7959(4) 0.2525(8) 0.081(3) Uani 0.49 1 d P A 2
O8' O 0.027(3) 0.8481(15) 0.212(2) 0.076(5) Uani 0.51 1 d P A 1
O9' O 0.1145(10) 0.7648(5) 0.3211(8) 0.085(3) Uani 0.51 1 d P A 1
O10' O -0.0792(8) 0.7660(4) 0.1776(7) 0.079(2) Uani 0.51 1 d P A 1
O11' O 0.0662(10) 0.7686(4) 0.1440(8) 0.082(3) Uani 0.51 1 d P A 1
O20 O 0.5181(11) 0.8892(5) 0.2738(9) 0.255(6) Uani 1 1 d . . .
H20A H 0.5336 0.9010 0.3346 0.306 Uiso 1 1 d R . .
H2OB H 0.5059 0.9178 0.2344 0.306 Uiso 1 1 d R . .
O21 O 0.444(2) 0.7917(11) 0.210(2) 0.62(3) Uani 1 1 d . . .
H21A H 0.4373 0.7602 0.2336 0.747 Uiso 1 1 d R . .
H21B H 0.4099 0.7894 0.1424 0.747 Uiso 1 1 d R . .
O22 O 0.640(2) 0.2370(16) 0.0207(18) 0.61(2) Uani 1 1 d . . .
H22B H 0.5818 0.2414 0.0269 0.726 Uiso 1 1 d R . .
H22A H 0.6505 0.2701 0.0055 0.726 Uiso 1 1 d 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'
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'
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'
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
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C3 C2 C7 117.0(5) . . ?
C3 C2 C1 122.2(5) . . ?
C7 C2 C1 120.8(5) . . ?
C2 C3 C4 125.3(5) . . ?
C2 C3 H3 117.4 . . ?
C4 C3 H3 117.4 . . ?
C3 C4 C5 118.0(5) . . ?
C3 C4 H4 121.0 . . ?
C5 C4 H4 121.0 . . ?
O1 C5 C4 118.0(4) . . ?
O1 C5 C6 122.6(4) . . ?
C4 C5 C6 119.4(4) . . ?
C5 C6 C7 117.6(4) . . ?
C5 C6 C8 123.9(4) . . ?
C7 C6 C8 118.4(4) . . ?
C2 C7 C6 122.7(5) . . ?
C2 C7 H7 118.6 . . ?
C6 C7 H7 118.6 . . ?
N4 C8 C6 124.2(4) . . ?
N4 C8 H8 117.9 . . ?
C6 C8 H8 117.9 . . ?
C10 C9 N4 105.8(4) . . ?
C10 C9 H9A 110.6 . . ?
N4 C9 H9A 110.6 . . ?
C10 C9 H9B 110.6 . . ?
N4 C9 H9B 110.6 . . ?
H9A C9 H9B 108.7 . . ?
N3 C10 C9 106.8(4) . . ?
N3 C10 H10A 110.4 . . ?
C9 C10 H10A 110.4 . . ?
N3 C10 H10B 110.4 . . ?
C9 C10 H10B 110.4 . . ?
H10A C10 H10B 108.6 . . ?
N3 C11 C12 124.8(5) . . ?
N3 C11 H11 117.6 . . ?
C12 C11 H11 117.6 . . ?
C13 C12 C17 119.3(5) . . ?
C13 C12 C11 120.3(4) . . ?
C17 C12 C11 120.4(5) . . ?
O2 C13 C14 117.3(4) . . ?
O2 C13 C12 125.7(4) . . ?
C14 C13 C12 117.1(4) . . ?
C13 C14 C15 121.3(5) . . ?
C13 C14 H14 119.4 . . ?
C15 C14 H14 119.4 . . ?
C16 C15 C14 121.2(5) . . ?
C16 C15 H15 119.4 . . ?
C14 C15 H15 119.4 . . ?
C17 C16 C15 116.9(5) . . ?
C17 C16 C18 120.9(6) . . ?
C15 C16 C18 122.3(5) . . ?
C16 C17 C12 124.3(5) . . ?
C16 C17 H17 117.9 . . ?
C12 C17 H17 117.9 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 H19A 109.5 . . ?
C20 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C20 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 C25 116.3(5) . . ?
C21 C20 C19 123.1(5) . . ?
C25 C20 C19 120.4(6) . . ?
C22 C21 C20 123.4(5) . . ?
C22 C21 H21 118.3 . . ?
C20 C21 H21 118.3 . . ?
C21 C22 C23 120.5(5) . . ?
C21 C22 H22 119.7 . . ?
C23 C22 H22 119.7 . . ?
O5 C23 C24 123.7(4) . . ?
O5 C23 C22 118.4(5) . . ?
C24 C23 C22 117.9(4) . . ?
C23 C24 C25 119.3(5) . . ?
C23 C24 C26 123.9(4) . . ?
C25 C24 C26 116.7(5) . . ?
C20 C25 C24 122.4(5) . . ?
C20 C25 H25 118.8 . . ?
C24 C25 H25 118.8 . . ?
N1 C26 C24 123.4(5) . . ?
N1 C26 H26 118.3 . . ?
C24 C26 H26 118.3 . . ?
N1 C27 C28 105.2(4) . . ?
N1 C27 H27A 110.7 . . ?
C28 C27 H27A 110.7 . . ?
N1 C27 H27B 110.7 . . ?
C28 C27 H27B 110.7 . . ?
H27A C27 H27B 108.8 . . ?
N2 C28 C27 108.5(4) . . ?
N2 C28 H28A 110.0 . . ?
C27 C28 H28A 110.0 . . ?
N2 C28 H28B 110.0 . . ?
C27 C28 H28B 110.0 . . ?
H28A C28 H28B 108.4 . . ?
N2 C29 C30 125.9(5) . . ?
N2 C29 H29 117.0 . . ?
C30 C29 H29 117.0 . . ?
C36 C30 C31 119.0(5) . . ?
C36 C30 C29 123.1(4) . . ?
C31 C30 C29 117.9(5) . . ?
C32 C31 C30 121.8(5) . . ?
C32 C31 H31 119.1 . . ?
C30 C31 H31 119.1 . . ?
C34 C32 C31 117.3(5) . . ?
C34 C32 C33 122.0(6) . . ?
C31 C32 C33 120.6(6) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 C35 121.5(6) . . ?
C32 C34 H34 119.3 . . ?
C35 C34 H34 119.3 . . ?
C36 C35 C34 121.8(6) . . ?
C36 C35 H35 119.1 . . ?
C34 C35 H35 119.1 . . ?
O4 C36 C35 118.9(5) . . ?
O4 C36 C30 122.3(5) . . ?
C35 C36 C30 118.6(5) . . ?
O8' Cl1 O10 105.4(13) . . ?
O8' Cl1 O9 126.9(9) . . ?
O10 Cl1 O9 118.0(7) . . ?
O8' Cl1 O8 21.3(12) . . ?
O10 Cl1 O8 111.6(14) . . ?
O9 Cl1 O8 108.7(10) . . ?
O8' Cl1 O11' 113.8(8) . . ?
O10 Cl1 O11' 44.1(5) . . ?
O9 Cl1 O11' 118.5(6) . . ?
O8 Cl1 O11' 132.8(9) . . ?
O8' Cl1 O11 90.8(13) . . ?
O10 Cl1 O11 107.0(6) . . ?
O9 Cl1 O11 103.3(7) . . ?
O8 Cl1 O11 107.4(12) . . ?
O11' Cl1 O11 64.0(5) . . ?
O8' Cl1 O9' 118.9(14) . . ?
O10 Cl1 O9' 134.6(6) . . ?
O9 Cl1 O9' 38.8(5) . . ?
O8 Cl1 O9' 113.4(13) . . ?
O11' Cl1 O9' 104.3(6) . . ?
O11 Cl1 O9' 65.0(6) . . ?
O8' Cl1 O10' 110.1(13) . . ?
O10 Cl1 O10' 65.2(6) . . ?
O9 Cl1 O10' 67.2(6) . . ?
O8 Cl1 O10' 93.7(12) . . ?
O11' Cl1 O10' 102.9(5) . . ?
O11 Cl1 O10' 158.9(5) . . ?
O9' Cl1 O10' 105.4(6) . . ?
O5 Mn1 O4 94.36(14) . . ?
O5 Mn1 N1 91.44(15) . . ?
O4 Mn1 N1 164.25(16) . . ?
O5 Mn1 N2 169.02(16) . . ?
O4 Mn1 N2 89.08(15) . . ?
N1 Mn1 N2 82.69(16) . . ?
O5 Mn1 O3 96.31(14) . . ?
O4 Mn1 O3 96.29(14) . . ?
N1 Mn1 O3 97.61(16) . . ?
N2 Mn1 O3 93.67(15) . . ?
O1 Mn2 O2 93.95(13) . . ?
O1 Mn2 N4 91.99(15) . . ?
O2 Mn2 N4 165.03(17) . . ?
O1 Mn2 N3 169.93(16) . . ?
O2 Mn2 N3 89.82(15) . . ?
N4 Mn2 N3 82.20(16) . . ?
O1 Mn2 O3 100.88(15) . . ?
O2 Mn2 O3 97.10(15) . . ?
N4 Mn2 O3 95.25(16) . . ?
N3 Mn2 O3 87.89(15) . . ?
C26 N1 C27 118.3(4) . . ?
C26 N1 Mn1 128.2(3) . . ?
C27 N1 Mn1 113.5(3) . . ?
C29 N2 C28 125.0(4) . . ?
C29 N2 Mn1 123.7(4) . . ?
C28 N2 Mn1 111.3(3) . . ?
C11 N3 C10 123.3(4) . . ?
C11 N3 Mn2 124.0(4) . . ?
C10 N3 Mn2 112.6(3) . . ?
C8 N4 C9 119.3(4) . . ?
C8 N4 Mn2 127.5(3) . . ?
C9 N4 Mn2 113.2(3) . . ?
C5 O1 Mn2 129.5(3) . . ?
C13 O2 Mn2 120.4(3) . . ?
Mn2 O3 Mn1 141.37(18) . . ?
Mn2 O3 H100 112.3 . . ?
Mn1 O3 H100 105.8 . . ?
C36 O4 Mn1 120.9(3) . . ?
C23 O5 Mn1 129.2(3) . . ?
H20A O20 H2OB 107.7 . . ?
H21A O21 H21B 107.7 . . ?
H22B O22 H22A 102.7 . . ?
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
C1 C2 1.530(7) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C3 1.347(7) . ?
C2 C7 1.364(7) . ?
C3 C4 1.386(7) . ?
C3 H3 0.9300 . ?
C4 C5 1.406(7) . ?
C4 H4 0.9300 . ?
C5 O1 1.336(6) . ?
C5 C6 1.413(7) . ?
C6 C7 1.432(7) . ?
C6 C8 1.449(7) . ?
C7 H7 0.9300 . ?
C8 N4 1.270(6) . ?
C8 H8 0.9300 . ?
C9 C10 1.497(7) . ?
C9 N4 1.511(6) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 N3 1.494(6) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 N3 1.271(6) . ?
C11 C12 1.447(7) . ?
C11 H11 0.9300 . ?
C12 C13 1.402(7) . ?
C12 C17 1.404(6) . ?
C13 O2 1.330(5) . ?
C13 C14 1.395(7) . ?
C14 C15 1.400(7) . ?
C14 H14 0.9300 . ?
C15 C16 1.395(8) . ?
C15 H15 0.9300 . ?
C16 C17 1.337(8) . ?
C16 C18 1.510(7) . ?
C17 H17 0.9300 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 C20 1.536(7) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 C21 1.368(8) . ?
C20 C25 1.374(8) . ?
C21 C22 1.358(7) . ?
C21 H21 0.9300 . ?
C22 C23 1.411(6) . ?
C22 H22 0.9300 . ?
C23 O5 1.327(5) . ?
C23 C24 1.375(7) . ?
C24 C25 1.419(7) . ?
C24 C26 1.460(7) . ?
C25 H25 0.9300 . ?
C26 N1 1.281(6) . ?
C26 H26 0.9300 . ?
C27 N1 1.494(6) . ?
C27 C28 1.509(7) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 N2 1.472(6) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 N2 1.245(6) . ?
C29 C30 1.417(7) . ?
C29 H29 0.9300 . ?
C30 C36 1.379(7) . ?
C30 C31 1.414(6) . ?
C31 C32 1.397(8) . ?
C31 H31 0.9300 . ?
C32 C34 1.354(8) . ?
C32 C33 1.511(7) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 C35 1.390(7) . ?
C34 H34 0.9300 . ?
C35 C36 1.373(8) . ?
C35 H35 0.9300 . ?
C36 O4 1.350(5) . ?
Cl1 O8' 1.33(3) . ?
Cl1 O10 1.390(9) . ?
Cl1 O9 1.411(10) . ?
Cl1 O8 1.44(3) . ?
Cl1 O11' 1.460(11) . ?
Cl1 O11 1.479(10) . ?
Cl1 O9' 1.486(11) . ?
Cl1 O10' 1.508(9) . ?
Mn1 O5 1.896(3) . ?
Mn1 O4 1.904(3) . ?
Mn1 N1 1.950(4) . ?
Mn1 N2 2.010(4) . ?
Mn1 O3 2.082(3) . ?
Mn2 O1 1.879(3) . ?
Mn2 O2 1.906(3) . ?
Mn2 N4 1.970(4) . ?
Mn2 N3 1.989(4) . ?
Mn2 O3 2.021(3) . ?
O3 H100 0.8881 . ?
O20 H20A 0.8500 . ?
O20 H2OB 0.8500 . ?
O21 H21A 0.8500 . ?
O21 H21B 0.8500 . ?
O22 H22B 0.8636 . ?
O22 H22A 0.8515 . ?
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
C7 C2 C3 C4 -1.6(9) . . . . ?
C1 C2 C3 C4 178.0(5) . . . . ?
C2 C3 C4 C5 1.9(8) . . . . ?
C3 C4 C5 O1 179.8(4) . . . . ?
C3 C4 C5 C6 -2.0(7) . . . . ?
O1 C5 C6 C7 179.9(5) . . . . ?
C4 C5 C6 C7 1.7(7) . . . . ?
O1 C5 C6 C8 -3.8(7) . . . . ?
C4 C5 C6 C8 178.0(5) . . . . ?
C3 C2 C7 C6 1.3(9) . . . . ?
C1 C2 C7 C6 -178.2(5) . . . . ?
C5 C6 C7 C2 -1.4(8) . . . . ?
C8 C6 C7 C2 -178.0(5) . . . . ?
C5 C6 C8 N4 1.9(8) . . . . ?
C7 C6 C8 N4 178.1(5) . . . . ?
N4 C9 C10 N3 -46.6(5) . . . . ?
N3 C11 C12 C13 16.5(8) . . . . ?
N3 C11 C12 C17 -166.6(5) . . . . ?
C17 C12 C13 O2 -178.8(5) . . . . ?
C11 C12 C13 O2 -1.8(8) . . . . ?
C17 C12 C13 C14 -0.2(7) . . . . ?
C11 C12 C13 C14 176.7(5) . . . . ?
O2 C13 C14 C15 178.5(5) . . . . ?
C12 C13 C14 C15 -0.2(7) . . . . ?
C13 C14 C15 C16 -0.2(8) . . . . ?
C14 C15 C16 C17 1.1(9) . . . . ?
C14 C15 C16 C18 179.4(5) . . . . ?
C15 C16 C17 C12 -1.6(8) . . . . ?
C18 C16 C17 C12 -180.0(5) . . . . ?
C13 C12 C17 C16 1.2(8) . . . . ?
C11 C12 C17 C16 -175.7(5) . . . . ?
C25 C20 C21 C22 4.6(9) . . . . ?
C19 C20 C21 C22 -179.3(6) . . . . ?
C20 C21 C22 C23 -3.4(9) . . . . ?
C21 C22 C23 O5 179.1(5) . . . . ?
C21 C22 C23 C24 1.0(7) . . . . ?
O5 C23 C24 C25 -178.1(5) . . . . ?
C22 C23 C24 C25 -0.1(7) . . . . ?
O5 C23 C24 C26 3.5(7) . . . . ?
C22 C23 C24 C26 -178.5(4) . . . . ?
C21 C20 C25 C24 -3.6(8) . . . . ?
C19 C20 C25 C24 -179.8(5) . . . . ?
C23 C24 C25 C20 1.5(8) . . . . ?
C26 C24 C25 C20 -180.0(5) . . . . ?
C23 C24 C26 N1 -2.4(8) . . . . ?
C25 C24 C26 N1 179.1(5) . . . . ?
N1 C27 C28 N2 46.2(5) . . . . ?
N2 C29 C30 C36 -11.4(8) . . . . ?
N2 C29 C30 C31 168.6(5) . . . . ?
C36 C30 C31 C32 1.1(7) . . . . ?
C29 C30 C31 C32 -178.9(5) . . . . ?
C30 C31 C32 C34 -0.1(8) . . . . ?
C30 C31 C32 C33 -177.9(5) . . . . ?
C31 C32 C34 C35 -0.7(9) . . . . ?
C33 C32 C34 C35 177.1(6) . . . . ?
C32 C34 C35 C36 0.5(10) . . . . ?
C34 C35 C36 O4 -174.3(5) . . . . ?
C34 C35 C36 C30 0.4(9) . . . . ?
C31 C30 C36 O4 173.3(4) . . . . ?
C29 C30 C36 O4 -6.7(7) . . . . ?
C31 C30 C36 C35 -1.2(7) . . . . ?
C29 C30 C36 C35 178.7(5) . . . . ?
C24 C26 N1 C27 175.3(4) . . . . ?
C24 C26 N1 Mn1 -2.7(7) . . . . ?
C28 C27 N1 C26 143.3(4) . . . . ?
C28 C27 N1 Mn1 -38.4(4) . . . . ?
O5 Mn1 N1 C26 4.8(4) . . . . ?
O4 Mn1 N1 C26 -106.8(6) . . . . ?
N2 Mn1 N1 C26 -165.8(4) . . . . ?
O3 Mn1 N1 C26 101.4(4) . . . . ?
O5 Mn1 N1 C27 -173.2(3) . . . . ?
O4 Mn1 N1 C27 75.1(7) . . . . ?
N2 Mn1 N1 C27 16.1(3) . . . . ?
O3 Mn1 N1 C27 -76.7(3) . . . . ?
C30 C29 N2 C28 176.6(4) . . . . ?
C30 C29 N2 Mn1 -5.2(7) . . . . ?
C27 C28 N2 C29 143.2(5) . . . . ?
C27 C28 N2 Mn1 -35.2(5) . . . . ?
O5 Mn1 N2 C29 134.5(7) . . . . ?
O4 Mn1 N2 C29 26.1(4) . . . . ?
N1 Mn1 N2 C29 -167.4(4) . . . . ?
O3 Mn1 N2 C29 -70.2(4) . . . . ?
O5 Mn1 N2 C28 -47.1(9) . . . . ?
O4 Mn1 N2 C28 -155.5(3) . . . . ?
N1 Mn1 N2 C28 11.1(3) . . . . ?
O3 Mn1 N2 C28 108.3(3) . . . . ?
C12 C11 N3 C10 -177.0(5) . . . . ?
C12 C11 N3 Mn2 5.7(8) . . . . ?
C9 C10 N3 C11 -139.8(5) . . . . ?
C9 C10 N3 Mn2 37.7(5) . . . . ?
O1 Mn2 N3 C11 -140.8(8) . . . . ?
O2 Mn2 N3 C11 -28.7(4) . . . . ?
N4 Mn2 N3 C11 164.0(5) . . . . ?
O3 Mn2 N3 C11 68.4(4) . . . . ?
O1 Mn2 N3 C10 41.6(10) . . . . ?
O2 Mn2 N3 C10 153.7(3) . . . . ?
N4 Mn2 N3 C10 -13.6(3) . . . . ?
O3 Mn2 N3 C10 -109.2(3) . . . . ?
C6 C8 N4 C9 -176.1(5) . . . . ?
C6 C8 N4 Mn2 3.5(7) . . . . ?
C10 C9 N4 C8 -142.7(5) . . . . ?
C10 C9 N4 Mn2 37.6(5) . . . . ?
O1 Mn2 N4 C8 -5.3(5) . . . . ?
O2 Mn2 N4 C8 108.1(7) . . . . ?
N3 Mn2 N4 C8 166.5(5) . . . . ?
O3 Mn2 N4 C8 -106.4(4) . . . . ?
O1 Mn2 N4 C9 174.4(3) . . . . ?
O2 Mn2 N4 C9 -72.2(7) . . . . ?
N3 Mn2 N4 C9 -13.9(3) . . . . ?
O3 Mn2 N4 C9 73.3(3) . . . . ?
C4 C5 O1 Mn2 178.3(3) . . . . ?
C6 C5 O1 Mn2 0.1(7) . . . . ?
O2 Mn2 O1 C5 -162.8(4) . . . . ?
N4 Mn2 O1 C5 3.5(4) . . . . ?
N3 Mn2 O1 C5 -51.0(10) . . . . ?
O3 Mn2 O1 C5 99.2(4) . . . . ?
C14 C13 O2 Mn2 148.5(4) . . . . ?
C12 C13 O2 Mn2 -32.9(6) . . . . ?
O1 Mn2 O2 C13 -148.8(4) . . . . ?
N4 Mn2 O2 C13 98.1(7) . . . . ?
N3 Mn2 O2 C13 40.6(4) . . . . ?
O3 Mn2 O2 C13 -47.3(4) . . . . ?
O1 Mn2 O3 Mn1 25.5(3) . . . . ?
O2 Mn2 O3 Mn1 -70.0(3) . . . . ?
N4 Mn2 O3 Mn1 118.5(3) . . . . ?
N3 Mn2 O3 Mn1 -159.5(3) . . . . ?
O5 Mn1 O3 Mn2 140.2(3) . . . . ?
O4 Mn1 O3 Mn2 -124.7(3) . . . . ?
N1 Mn1 O3 Mn2 47.9(3) . . . . ?
N2 Mn1 O3 Mn2 -35.2(3) . . . . ?
C35 C36 O4 Mn1 -146.2(4) . . . . ?
C30 C36 O4 Mn1 39.2(6) . . . . ?
O5 Mn1 O4 C36 148.9(4) . . . . ?
N1 Mn1 O4 C36 -99.8(6) . . . . ?
N2 Mn1 O4 C36 -41.6(4) . . . . ?
O3 Mn1 O4 C36 52.0(4) . . . . ?
C24 C23 O5 Mn1 0.6(7) . . . . ?
C22 C23 O5 Mn1 -177.3(3) . . . . ?
O4 Mn1 O5 C23 161.5(4) . . . . ?
N1 Mn1 O5 C23 -3.9(4) . . . . ?
N2 Mn1 O5 C23 53.6(10) . . . . ?
O3 Mn1 O5 C23 -101.7(4) . . . . ?
