#------------------------------------------------------------------------------
#$Date: 2016-02-04 03:05:54 +0200 (Thu, 04 Feb 2016) $
#$Revision: 175631 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/47/4344772.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_4344772
loop_
_publ_author_name
'Li, Li'
'Nishihara, Sadafumi'
'Inoue, Katsuya'
'Kurmoo, Mohamedally'
_publ_section_title
;
 Synthesis, Crystal Structure, and Magnetic Properties of a Chiral
 Cyanide-Bridged Bimetallic Framework
 K3[Mn(II)(l-asp)]6[Cr(III)(CN)6]·2H2O.
;
_journal_issue                   1
_journal_name_full               'Inorganic chemistry'
_journal_page_first              300
_journal_paper_doi               10.1021/acs.inorgchem.5b02399
_journal_volume                  55
_journal_year                    2015
_chemical_formula_sum            'C10 H11.33 Cr0.33 K Mn2 N4 O8.67'
_chemical_formula_weight         492.54
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           143
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'P 3'
_symmetry_space_group_name_H-M   'P 3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   13.1327(8)
_cell_length_b                   13.1327(8)
_cell_length_c                   7.8434(5)
_cell_measurement_reflns_used    6577
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.86
_cell_measurement_theta_min      2.60
_cell_volume                     1171.50(13)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and 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  0.0168
_diffrn_reflns_av_sigmaI/netI    0.0292
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            6894
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.86
_diffrn_reflns_theta_min         2.60
_exptl_absorpt_coefficient_mu    2.159
_exptl_absorpt_correction_T_max  0.4788
_exptl_absorpt_correction_T_min  0.3133
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.094
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             737
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.666
_refine_diff_density_min         -1.667
_refine_diff_density_rms         0.132
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.08(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.293
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     231
_refine_ls_number_reflns         3327
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.293
_refine_ls_R_factor_all          0.0482
_refine_ls_R_factor_gt           0.0480
_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)+(0.0000P)²+6.3604P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1222
_refine_ls_wR_factor_ref         0.1223
_reflns_number_gt                3297
_reflns_number_total             3327
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5b02399_si_001.cif
_cod_data_source_block           Mn6CrAspartate293K
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal'
according to
/usr/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 
;
_cod_original_sg_symbol_H-M      'P3   '
_cod_database_code               4344772
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, 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 0.01921(9) 0.30870(9) 0.3634(3) 0.0168(2) Uani 1 1 d . . .
Mn2 Mn 0.31410(9) 0.35805(9) -0.1367(3) 0.0172(2) Uani 1 1 d . . .
N2 N 0.4583(5) 0.3157(5) -0.1716(9) 0.0243(13) Uani 1 1 d . . .
O1 O 0.1225(4) 0.4090(5) 0.1485(7) 0.0290(11) Uani 1 1 d . . .
O2 O 0.1865(5) 0.4152(5) -0.1122(7) 0.0243(10) Uani 1 1 d . . .
N3 N -0.0220(5) 0.2669(5) 0.6429(7) 0.0197(11) Uani 1 1 d . . .
H3 H -0.0931 0.2020 0.6545 0.024 Uiso 1 1 calc R . .
H3A H 0.0319 0.2526 0.6908 0.024 Uiso 1 1 calc R . .
O3 O 0.1458(4) 0.2504(5) 0.3853(7) 0.0211(10) Uani 1 1 d . . .
O4 O 0.4235(4) 0.5248(4) -0.2686(7) 0.0238(10) Uani 1 1 d . . .
N4 N 0.3545(5) 0.3991(5) 0.1429(7) 0.0210(11) Uani 1 1 d . . .
H4 H 0.4252 0.4645 0.1551 0.025 Uiso 1 1 calc R . .
H4A H 0.2999 0.4123 0.1910 0.025 Uiso 1 1 calc R . .
C3 C 0.1073(5) 0.3986(5) -0.0088(8) 0.0165(11) Uani 1 1 d . . .
O5 O 0.2103(4) 0.2580(5) -0.3511(7) 0.0285(11) Uani 1 1 d . . .
O6 O 0.1162(4) 0.4789(4) 0.5099(6) 0.0244(10) Uani 1 1 d . . .
O7 O -0.0898(4) 0.1418(4) 0.2322(7) 0.0250(10) Uani 1 1 d . . .
O8 O 0.2175(4) 0.1874(4) 0.0100(6) 0.0245(10) Uani 1 1 d . . .
C4 C -0.0137(6) 0.3658(6) -0.0781(9) 0.0209(13) Uani 1 1 d . . .
H4B H -0.0702 0.2879 -0.0372 0.025 Uiso 1 1 calc R . .
H4C H -0.0362 0.4204 -0.0322 0.025 Uiso 1 1 calc R . .
N1 N -0.1260(5) 0.3509(6) 0.3265(9) 0.0282(14) Uani 1 1 d . . .
C5 C 0.5169(5) 0.5903(5) -0.3475(9) 0.0180(12) Uani 1 1 d . . .
C6 C -0.1836(5) 0.0766(5) 0.1519(9) 0.0182(12) Uani 1 1 d . . .
C7 C 0.3473(5) 0.3016(6) 0.4223(9) 0.0205(13) Uani 1 1 d . . .
H7 H 0.3709 0.2483 0.4698 0.025 Uiso 1 1 calc R . .
H7A H 0.4031 0.3801 0.4616 0.025 Uiso 1 1 calc R . .
C8 C 0.2259(5) 0.2680(5) 0.4921(8) 0.0159(11) Uani 1 1 d . . .
Cr1A Cr -0.3333 0.3333 0.5745 0.0132(6) Uani 0.50 3 d SP . 1
Cr1B Cr 0.6667 0.3333 0.0747 0.008 Uani 0.50 3 d SP . 2
C2B C 0.5321 0.3176 -0.0802 0.007 Uani 0.50 1 d P . 2
C1A C -0.1990 0.3486 0.4176 0.007 Uani 0.50 1 d P . 1
C9 C 0.3551(5) 0.2990(6) 0.2289(8) 0.0178(12) Uani 1 1 d . . .
H9 H 0.4308 0.3049 0.2023 0.021 Uiso 1 1 calc R . .
C10 C -0.0214(5) 0.3667(5) 0.7293(8) 0.0167(12) Uani 1 1 d . . .
H10 H -0.0970 0.3610 0.7027 0.020 Uiso 1 1 calc R . .
C2A C 0.5328 0.3190 -0.2700 0.013 Uani 0.50 1 d P . 1
C1B C -0.1994 0.3477 0.2303 0.011 Uani 0.50 1 d P . 2
K1A K 0.0000 0.0000 0.3646(17) 0.060(3) Uani 0.50 3 d SP . 1
K1B K 0.3333 0.6667 -0.130(3) 0.098(6) Uani 0.50 3 d SP . 2
K2B K 0.0000 0.0000 0.864(6) 0.190(14) Uani 0.50 3 d SP . 2
K2A K 0.3333 0.6667 0.365(2) 0.094(4) Uani 0.50 3 d SP . 1
K3A K 0.0000 0.0000 1.0990(18) 0.068(3) Uani 0.50 3 d SP . 1
K3B K 0.3333 0.6667 0.6069(19) 0.077(4) Uani 0.50 3 d SP . 2
O9A O 0.0000 0.0000 0.696(6) 0.17(3) Uani 0.50 3 d SP A 1
O9B O 0.0000 0.0000 0.499(3) 0.046(6) Uani 0.50 3 d SP B 2
O10B O 0.3333 0.6667 0.214(7) 0.25(5) Uani 0.50 3 d SP C 2
O10A O 0.3333 0.6667 0.016(3) 0.049(7) Uani 0.50 3 d SP D 1
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'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3209 0.6236 '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
O1 Mn1 O3 85.28(19) . .
O1 Mn1 O7 98.1(2) . .
O3 Mn1 O7 85.17(19) . .
O1 Mn1 N1 95.8(2) . .
O3 Mn1 N1 173.8(2) . .
O7 Mn1 N1 88.6(2) . .
O1 Mn1 O6 85.52(19) . .
O3 Mn1 O6 99.07(19) . .
O7 Mn1 O6 174.65(19) . .
N1 Mn1 O6 87.1(2) . .
O1 Mn1 N3 155.5(2) . .
O3 Mn1 N3 88.28(19) . .
O7 Mn1 N3 104.8(2) . .
N1 Mn1 N3 93.1(2) . .
O6 Mn1 N3 72.22(18) . .
O1 Mn1 K1A 109.2(2) . .
O3 Mn1 K1A 45.38(15) . .
O7 Mn1 K1A 45.16(18) . .
N1 Mn1 K1A 128.86(17) . .
O6 Mn1 K1A 137.1(2) . .
N3 Mn1 K1A 82.1(2) . .
O5 Mn2 O2 85.2(2) . .
O5 Mn2 O4 98.1(2) . .
O2 Mn2 O4 85.95(19) . .
O5 Mn2 N2 96.2(2) . .
O2 Mn2 N2 174.6(2) . .
O4 Mn2 N2 88.7(2) . .
O5 Mn2 N4 155.2(2) . .
O2 Mn2 N4 87.78(19) . .
O4 Mn2 N4 105.2(2) . .
N2 Mn2 N4 92.9(2) . .
O5 Mn2 O8 85.54(19) . .
O2 Mn2 O8 98.7(2) . .
O4 Mn2 O8 174.38(18) . .
N2 Mn2 O8 86.6(2) . .
N4 Mn2 O8 71.99(18) . .
O5 Mn2 K1B 109.5(3) . .
O2 Mn2 K1B 45.73(16) . .
O4 Mn2 K1B 45.8(2) . .
N2 Mn2 K1B 129.08(16) . .
N4 Mn2 K1B 81.7(3) . .
O8 Mn2 K1B 136.9(3) . .
C2B N2 C2A 75.7(3) . .
C2B N2 Mn2 134.3(4) . .
C2A N2 Mn2 145.5(4) . .
C3 O1 Mn1 133.7(4) . .
C3 O2 Mn2 136.0(4) . .
C3 O2 K1B 104.8(5) . .
Mn2 O2 K1B 101.7(2) . .
C10 N3 Mn1 109.6(4) . .
C10 N3 H3 109.7 . .
Mn1 N3 H3 109.7 . .
C10 N3 H3A 109.7 . .
Mn1 N3 H3A 109.7 . .
H3 N3 H3A 108.2 . .
C8 O3 Mn1 134.6(4) . .
C8 O3 K1A 105.3(4) . .
Mn1 O3 K1A 102.21(19) . .
C5 O4 Mn2 148.0(4) . .
C5 O4 K3B 88.0(4) . 1_554
Mn2 O4 K3B 122.7(2) . 1_554
C5 O4 K1B 108.6(4) . .
Mn2 O4 K1B 101.2(3) . .
K3B O4 K1B 42.3(5) 1_554 .
C9 N4 Mn2 109.6(4) . .
C9 N4 H4 109.8 . .
Mn2 N4 H4 109.8 . .
C9 N4 H4A 109.8 . .
Mn2 N4 H4A 109.8 . .
H4 N4 H4A 108.2 . .
O2 C3 O1 123.4(6) . .
O2 C3 C4 118.5(6) . .
O1 C3 C4 118.1(5) . .
O2 C3 K1B 54.5(4) . .
O1 C3 K1B 98.9(5) . .
C4 C3 K1B 115.9(4) . .
C8 O5 Mn2 133.5(4) 1_554 .
C5 O6 Mn1 116.8(4) 3_566 .
C5 O6 K3B 90.0(4) 3_566 .
Mn1 O6 K3B 146.8(3) . .
C5 O6 K2A 125.1(5) 3_566 .
Mn1 O6 K2A 118.0(3) . .
K3B O6 K2A 38.8(4) . .
C6 O7 Mn1 147.4(4) . .
C6 O7 K1A 108.7(4) . .
Mn1 O7 K1A 101.9(2) . .
C6 O7 K3A 87.5(4) . 1_554
Mn1 O7 K3A 123.4(2) . 1_554
K1A O7 K3A 42.8(4) . 1_554
C6 O8 Mn2 116.7(4) 3 .
C6 O8 K3A 91.4(4) 3 1_554
Mn2 O8 K3A 145.8(3) . 1_554
C6 O8 K2B 125.5(8) 3 1_554
Mn2 O8 K2B 117.7(7) . 1_554
K3A O8 K2B 37.7(8) 1_554 1_554
C10 C4 C3 114.6(5) 1_554 .
C10 C4 H4B 108.6 1_554 .
C3 C4 H4B 108.6 . .
C10 C4 H4C 108.6 1_554 .
C3 C4 H4C 108.6 . .
H4B C4 H4C 107.6 . .
C1A N1 C1B 75.8(4) . .
C1A N1 Mn1 133.6(5) . .
C1B N1 Mn1 146.0(5) . .
O4 C5 O6 124.1(6) . 2_664
O4 C5 C10 118.4(6) . 2_664
O6 C5 C10 117.4(5) 2_664 2_664
O4 C5 K3B 67.8(4) . 1_554
O6 C5 K3B 65.6(4) 2_664 1_554
C10 C5 K3B 149.5(4) 2_664 1_554
O4 C5 K1B 51.4(3) . .
O6 C5 K1B 99.2(5) 2_664 .
C10 C5 K1B 121.7(5) 2_664 .
K3B C5 K1B 36.0(4) 1_554 .
O7 C6 O8 124.0(6) . 2
O7 C6 C9 118.0(6) . 2
O8 C6 C9 118.0(5) 2 2
O7 C6 K3A 68.2(4) . 1_554
O8 C6 K3A 64.4(4) 2 1_554
C9 C6 K3A 150.4(4) 2 1_554
O7 C6 K1A 51.1(3) . .
O8 C6 K1A 98.6(4) 2 .
C9 C6 K1A 122.1(4) 2 .
K3A C6 K1A 36.5(3) 1_554 .
C8 C7 C9 115.1(5) . .
C8 C7 H7 108.5 . .
C9 C7 H7 108.5 . .
C8 C7 H7A 108.5 . .
C9 C7 H7A 108.5 . .
H7 C7 H7A 107.5 . .
O5 C8 O3 123.7(6) 1_556 .
O5 C8 C7 118.6(5) 1_556 .
O3 C8 C7 117.7(5) . .
O5 C8 K1A 99.7(4) 1_556 .
O3 C8 K1A 53.7(4) . .
C7 C8 K1A 115.7(4) . .
C2A Cr1A C2A 88.797(4) 2_556 1_456
C2A Cr1A C2A 88.799(4) 2_556 3_566
C2A Cr1A C2A 88.799(4) 1_456 3_566
C2A Cr1A C1A 91.578(4) 2_556 .
C2A Cr1A C1A 179.6 1_456 .
C2A Cr1A C1A 91.150(4) 3_566 .
C2A Cr1A C1A 91.149(4) 2_556 3_455
C2A Cr1A C1A 91.578(4) 1_456 3_455
C2A Cr1A C1A 179.6 3_566 3_455
C1A Cr1A C1A 88.474(4) . 3_455
C2A Cr1A C1A 179.6 2_556 2_565
C2A Cr1A C1A 91.151(4) 1_456 2_565
C2A Cr1A C1A 91.577(4) 3_566 2_565
C1A Cr1A C1A 88.474(4) . 2_565
C1A Cr1A C1A 88.476(4) 3_455 2_565
C2B Cr1B C2B 88.984(4) 2_655 3_665
C2B Cr1B C2B 88.986(4) 2_655 .
C2B Cr1B C2B 88.986(4) 3_665 .
C2B Cr1B C1B 90.813(4) 2_655 1_655
C2B Cr1B C1B 91.411(4) 3_665 1_655
C2B Cr1B C1B 179.6 . 1_655
C2B Cr1B C1B 91.411(3) 2_655 3
C2B Cr1B C1B 179.6 3_665 3
C2B Cr1B C1B 90.813(4) . 3
C1B Cr1B C1B 88.791(4) 1_655 3
C2B Cr1B C1B 179.6 2_655 2_665
C2B Cr1B C1B 90.813(4) 3_665 2_665
C2B Cr1B C1B 91.412(4) . 2_665
C1B Cr1B C1B 88.791(4) 1_655 2_665
C1B Cr1B C1B 88.793(4) 3 2_665
N2 C2B Cr1B 176.0(3) . .
N1 C1A Cr1A 176.4(3) . .
N4 C9 C6 109.7(5) . 3
N4 C9 C7 113.8(5) . .
C6 C9 C7 112.7(5) 3 .
N4 C9 H9 106.7 . .
C6 C9 H9 106.7 3 .
C7 C9 H9 106.7 . .
N3 C10 C4 115.1(5) . 1_556
N3 C10 C5 110.4(5) . 3_566
C4 C10 C5 112.1(5) 1_556 3_566
N3 C10 H10 106.2 . .
C4 C10 H10 106.2 1_556 .
C5 C10 H10 106.2 3_566 .
N2 C2A Cr1A 176.2(3) . 1_654
N1 C1B Cr1B 176.3(3) . 1_455
K3A K1A O9A 179.999(3) 1_554 .
K3A K1A O7 68.6(3) 1_554 2
O9A K1A O7 111.4(3) . 2
K3A K1A O7 68.6(3) 1_554 .
O9A K1A O7 111.4(3) . .
O7 K1A O7 107.5(3) 2 .
K3A K1A O7 68.6(3) 1_554 3
O9A K1A O7 111.4(3) . 3
O7 K1A O7 107.5(3) 2 3
O7 K1A O7 107.5(3) . 3
K3A K1A O3 93.2(3) 1_554 .
O9A K1A O3 86.8(3) . .
O7 K1A O3 161.8(5) 2 .
O7 K1A O3 61.87(13) . .
O7 K1A O3 65.38(14) 3 .
K3A K1A O3 93.2(3) 1_554 3
O9A K1A O3 86.8(3) . 3
O7 K1A O3 65.38(14) 2 3
O7 K1A O3 161.8(5) . 3
O7 K1A O3 61.87(13) 3 3
O3 K1A O3 119.68(6) . 3
K3A K1A O3 93.3(3) 1_554 2
O9A K1A O3 86.8(3) . 2
O7 K1A O3 61.87(13) 2 2
O7 K1A O3 65.38(14) . 2
O7 K1A O3 161.8(5) 3 2
O3 K1A O3 119.68(5) . 2
O3 K1A O3 119.68(6) 3 2
K3A K1A C8 107.0(2) 1_554 2
O9A K1A C8 73.0(2) . 2
O7 K1A C8 82.19(13) 2 2
O7 K1A C8 59.00(14) . 2
O7 K1A C8 165.87(19) 3 2
O3 K1A C8 102.22(17) . 2
O3 K1A C8 132.3(2) 3 2
O3 K1A C8 20.99(14) 2 2
K3A K1A C8 107.0(2) 1_554 .
O9A K1A C8 73.0(2) . .
O7 K1A C8 165.87(19) 2 .
O7 K1A C8 82.19(13) . .
O7 K1A C8 59.00(14) 3 .
O3 K1A C8 20.99(14) . .
O3 K1A C8 102.22(17) 3 .
O3 K1A C8 132.3(2) 2 .
C8 K1A C8 111.9(2) 2 .
K3A K1A C8 107.0(2) 1_554 3
O9A K1A C8 73.0(2) . 3
O7 K1A C8 59.00(14) 2 3
O7 K1A C8 165.87(19) . 3
O7 K1A C8 82.19(13) 3 3
O3 K1A C8 132.3(2) . 3
O3 K1A C8 20.99(14) 3 3
O3 K1A C8 102.22(17) 2 3
C8 K1A C8 111.9(2) 2 3
C8 K1A C8 111.9(2) . 3
K3A K1A C6 61.3(2) 1_554 2
O9A K1A C6 118.7(2) . 2
O7 K1A C6 20.15(14) 2 2
O7 K1A C6 117.2(4) . 2
O7 K1A C6 87.5(2) 3 2
O3 K1A C6 148.9(4) . 2
O3 K1A C6 50.86(16) 3 2
O3 K1A C6 81.78(17) 2 2
C8 K1A C6 102.29(15) 2 2
C8 K1A C6 145.86(19) . 2
C8 K1A C6 51.72(15) 3 2
K3B K1B O10B 179.999(3) 1_554 .
K3B K1B O4 67.9(4) 1_554 3_565
O10B K1B O4 112.1(4) . 3_565
K3B K1B O4 67.9(4) 1_554 2_665
O10B K1B O4 112.1(4) . 2_665
O4 K1B O4 106.7(4) 3_565 2_665
K3B K1B O4 67.9(4) 1_554 .
O10B K1B O4 112.1(4) . .
O4 K1B O4 106.7(4) 3_565 .
O4 K1B O4 106.7(4) 2_665 .
K3B K1B O2 92.9(4) 1_554 2_665
O10B K1B O2 87.1(4) . 2_665
O4 K1B O2 160.6(8) 3_565 2_665
O4 K1B O2 62.06(15) 2_665 2_665
O4 K1B O2 65.25(16) . 2_665
K3B K1B O2 92.9(4) 1_554 3_565
O10B K1B O2 87.1(4) . 3_565
O4 K1B O2 62.06(15) 3_565 3_565
O4 K1B O2 65.26(16) 2_665 3_565
O4 K1B O2 160.6(8) . 3_565
O2 K1B O2 119.76(7) 2_665 3_565
K3B K1B O2 92.9(4) 1_554 .
O10B K1B O2 87.1(4) . .
O4 K1B O2 65.25(16) 3_565 .
O4 K1B O2 160.6(8) 2_665 .
O4 K1B O2 62.06(15) . .
O2 K1B O2 119.75(7) 2_665 .
O2 K1B O2 119.75(7) 3_565 .
K3B K1B C3 106.2(3) 1_554 3_565
O10B K1B C3 73.8(3) . 3_565
O4 K1B C3 82.20(13) 3_565 3_565
O4 K1B C3 58.97(14) 2_665 3_565
O4 K1B C3 165.3(3) . 3_565
O2 K1B C3 102.5(2) 2_665 3_565
O2 K1B C3 20.69(15) 3_565 3_565
O2 K1B C3 132.6(3) . 3_565
K3B K1B C3 106.2(3) 1_554 2_665
O10B K1B C3 73.8(3) . 2_665
O4 K1B C3 165.3(3) 3_565 2_665
O4 K1B C3 82.20(13) 2_665 2_665
O4 K1B C3 58.97(14) . 2_665
O2 K1B C3 20.69(15) 2_665 2_665
O2 K1B C3 132.6(3) 3_565 2_665
O2 K1B C3 102.5(2) . 2_665
C3 K1B C3 112.5(3) 3_565 2_665
K3B K1B C3 106.2(3) 1_554 .
O10B K1B C3 73.8(3) . .
O4 K1B C3 58.97(14) 3_565 .
O4 K1B C3 165.3(3) 2_665 .
O4 K1B C3 82.20(13) . .
O2 K1B C3 132.6(3) 2_665 .
O2 K1B C3 102.5(2) 3_565 .
O2 K1B C3 20.69(15) . .
C3 K1B C3 112.5(3) 3_565 .
C3 K1B C3 112.5(3) 2_665 .
K3B K1B C5 60.7(3) 1_554 2_665
O10B K1B C5 119.3(3) . 2_665
O4 K1B C5 86.9(3) 3_565 2_665
O4 K1B C5 19.94(15) 2_665 2_665
O4 K1B C5 116.2(5) . 2_665
O2 K1B C5 81.8(2) 2_665 2_665
O2 K1B C5 50.76(18) 3_565 2_665
O2 K1B C5 148.1(6) . 2_665
C3 K1B C5 51.49(15) 3_565 2_665
C3 K1B C5 102.09(16) 2_665 2_665
C3 K1B C5 145.4(3) . 2_665
O9B K2B O8 113.1(8) . 1_556
O9B K2B O8 113.1(8) . 2_556
O8 K2B O8 105.6(9) 1_556 2_556
O9B K2B O8 113.1(8) . 3_556
O8 K2B O8 105.6(9) 1_556 3_556
O8 K2B O8 105.6(9) 2_556 3_556
O10A K2A O6 112.9(3) . .
O10A K2A O6 112.9(3) . 3_565
O6 K2A O6 105.8(4) . 3_565
O10A K2A O6 112.9(3) . 2_665
O6 K2A O6 105.8(4) . 2_665
O6 K2A O6 105.8(4) 3_565 2_665
K1A K3A O8 104.6(3) 1_556 1_556
K1A K3A O8 104.6(3) 1_556 2_556
O8 K3A O8 113.9(2) 1_556 2_556
K1A K3A O8 104.6(3) 1_556 3_556
O8 K3A O8 113.9(2) 1_556 3_556
O8 K3A O8 113.9(2) 2_556 3_556
K1A K3A O7 68.5(3) 1_556 1_556
O8 K3A O7 95.25(14) 1_556 1_556
O8 K3A O7 46.59(13) 2_556 1_556
O8 K3A O7 150.75(18) 3_556 1_556
K1A K3A O7 68.5(3) 1_556 2_556
O8 K3A O7 150.75(18) 1_556 2_556
O8 K3A O7 95.25(14) 2_556 2_556
O8 K3A O7 46.59(13) 3_556 2_556
O7 K3A O7 107.4(3) 1_556 2_556
K1A K3A O7 68.5(3) 1_556 3_556
O8 K3A O7 46.59(13) 1_556 3_556
O8 K3A O7 150.75(18) 2_556 3_556
O8 K3A O7 95.25(14) 3_556 3_556
O7 K3A O7 107.4(3) 1_556 3_556
O7 K3A O7 107.4(3) 2_556 3_556
K1A K3A C6 82.2(3) 1_556 2_556
O8 K3A C6 129.91(17) 1_556 2_556
O8 K3A C6 111.89(16) 2_556 2_556
O8 K3A C6 24.20(15) 3_556 2_556
O7 K3A C6 131.6(3) 1_556 2_556
O7 K3A C6 24.25(15) 2_556 2_556
O7 K3A C6 95.7(2) 3_556 2_556
K1A K3A C6 82.2(3) 1_556 3_556
O8 K3A C6 24.20(15) 1_556 3_556
O8 K3A C6 129.91(17) 2_556 3_556
O8 K3A C6 111.89(16) 3_556 3_556
O7 K3A C6 95.7(2) 1_556 3_556
O7 K3A C6 131.6(3) 2_556 3_556
O7 K3A C6 24.25(15) 3_556 3_556
C6 K3A C6 118.20(13) 2_556 3_556
K1A K3A C6 82.2(3) 1_556 1_556
O8 K3A C6 111.89(16) 1_556 1_556
O8 K3A C6 24.20(15) 2_556 1_556
O8 K3A C6 129.91(17) 3_556 1_556
O7 K3A C6 24.25(15) 1_556 1_556
O7 K3A C6 95.7(2) 2_556 1_556
O7 K3A C6 131.6(3) 3_556 1_556
C6 K3A C6 118.20(13) 2_556 1_556
C6 K3A C6 118.20(13) 3_556 1_556
K1A K3A O9A 179.999(12) 1_556 .
O8 K3A O9A 75.4(3) 1_556 .
O8 K3A O9A 75.4(3) 2_556 .
O8 K3A O9A 75.4(3) 3_556 .
O7 K3A O9A 111.5(3) 1_556 .
O7 K3A O9A 111.5(3) 2_556 .
O7 K3A O9A 111.5(3) 3_556 .
C6 K3A O9A 97.8(3) 2_556 .
C6 K3A O9A 97.8(3) 3_556 .
C6 K3A O9A 97.8(3) 1_556 .
K1B K3B O6 105.9(3) 1_556 .
K1B K3B O6 105.9(3) 1_556 3_565
O6 K3B O6 112.8(3) . 3_565
K1B K3B O6 105.9(3) 1_556 2_665
O6 K3B O6 112.8(3) . 2_665
O6 K3B O6 112.8(3) 3_565 2_665
K1B K3B O4 69.8(3) 1_556 1_556
O6 K3B O4 95.24(13) . 1_556
O6 K3B O4 151.35(16) 3_565 1_556
O6 K3B O4 46.64(13) 2_665 1_556
K1B K3B O4 69.8(3) 1_556 3_566
O6 K3B O4 46.64(13) . 3_566
O6 K3B O4 95.24(13) 3_565 3_566
O6 K3B O4 151.35(16) 2_665 3_566
O4 K3B O4 108.8(3) 1_556 3_566
K1B K3B O4 69.8(3) 1_556 2_666
O6 K3B O4 151.35(16) . 2_666
O6 K3B O4 46.64(13) 3_565 2_666
O6 K3B O4 95.24(14) 2_665 2_666
O4 K3B O4 108.8(3) 1_556 2_666
O4 K3B O4 108.8(3) 3_566 2_666
K1B K3B O10B 179.999(11) 1_556 .
O6 K3B O10B 74.1(3) . .
O6 K3B O10B 74.1(3) 3_565 .
O6 K3B O10B 74.1(3) 2_665 .
O4 K3B O10B 110.2(3) 1_556 .
O4 K3B O10B 110.2(3) 3_566 .
O4 K3B O10B 110.2(3) 2_666 .
K1B K3B C5 83.3(3) 1_556 2_666
O6 K3B C5 129.72(18) . 2_666
O6 K3B C5 24.43(15) 3_565 2_666
O6 K3B C5 111.55(16) 2_665 2_666
O4 K3B C5 133.0(3) 1_556 2_666
O4 K3B C5 96.3(2) 3_566 2_666
O4 K3B C5 24.18(14) 2_666 2_666
O10B K3B C5 96.7(3) . 2_666
K1B K3B C5 83.3(3) 1_556 3_566
O6 K3B C5 24.43(15) . 3_566
O6 K3B C5 111.54(16) 3_565 3_566
O6 K3B C5 129.72(18) 2_665 3_566
O4 K3B C5 96.3(2) 1_556 3_566
O4 K3B C5 24.18(14) 3_566 3_566
O4 K3B C5 133.0(3) 2_666 3_566
O10B K3B C5 96.7(3) . 3_566
C5 K3B C5 118.65(12) 2_666 3_566
K1B K3B C5 83.3(3) 1_556 1_556
O6 K3B C5 111.55(16) . 1_556
O6 K3B C5 129.72(18) 3_565 1_556
O6 K3B C5 24.43(15) 2_665 1_556
O4 K3B C5 24.18(14) 1_556 1_556
O4 K3B C5 133.0(3) 3_566 1_556
O4 K3B C5 96.3(2) 2_666 1_556
O10B K3B C5 96.7(3) . 1_556
C5 K3B C5 118.65(12) 2_666 1_556
C5 K3B C5 118.65(12) 3_566 1_556
K1A O9A K3A 180.000(3) . .
K1B O10B K3B 180.000(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O1 2.151(5) .
Mn1 O3 2.157(5) .
Mn1 O7 2.185(4) .
Mn1 N1 2.255(6) .
Mn1 O6 2.256(5) .
Mn1 N3 2.259(5) .
Mn1 K1A 3.9340(11) .
Mn2 O5 2.150(5) .
Mn2 O2 2.161(5) .
Mn2 O4 2.187(4) .
Mn2 N2 2.242(6) .
Mn2 N4 2.257(6) .
Mn2 O8 2.261(5) .
Mn2 K1B 3.9331(11) .
N2 C2B 1.195(6) .
N2 C2A 1.229(6) .
O1 C3 1.247(8) .
O2 C3 1.248(8) .
O2 K1B 2.877(6) .
N3 C10 1.472(8) .
N3 H3 0.9000 .
N3 H3A 0.9000 .
O3 C8 1.272(8) .
O3 K1A 2.865(6) .
O4 C5 1.254(7) .
O4 K3B 2.835(7) 1_554
O4 K1B 2.873(9) .
N4 C9 1.482(8) .
N4 H4 0.9000 .
N4 H4A 0.9000 .
C3 C4 1.524(9) .
C3 K1B 3.416(8) .
O5 C8 1.243(8) 1_554
O6 C5 1.265(8) 3_566
O6 K3B 2.786(6) .
O6 K2A 2.910(8) .
O7 C6 1.262(7) .
O7 K1A 2.851(7) .
O7 K3A 2.853(7) 1_554
O8 C6 1.259(8) 3
O8 K3A 2.770(6) 1_554
O8 K2B 2.913(18) 1_554
C4 C10 1.515(9) 1_554
C4 H4B 0.9700 .
C4 H4C 0.9700 .
N1 C1A 1.184(7) .
N1 C1B 1.208(7) .
C5 O6 1.265(8) 2_664
C5 C10 1.532(8) 2_664
C5 K3B 3.059(6) 1_554
C5 K1B 3.483(12) .
C6 O8 1.259(8) 2
C6 C9 1.525(9) 2
C6 K3A 3.070(6) 1_554
C6 K1A 3.469(9) .
C7 C8 1.527(8) .
C7 C9 1.522(9) .
C7 H7 0.9700 .
C7 H7A 0.9700 .
C8 O5 1.243(8) 1_556
C8 K1A 3.427(7) .
Cr1A C2A 2.0700 2_556
Cr1A C2A 2.0700 1_456
Cr1A C2A 2.0700 3_566
Cr1A C1A 2.0759 .
Cr1A C1A 2.0759 3_455
Cr1A C1A 2.0759 2_565
Cr1B C2B 2.0684 2_655
Cr1B C2B 2.0684 3_665
Cr1B C2B 2.0684 .
Cr1B C1B 2.0704 1_655
Cr1B C1B 2.0704 3
Cr1B C1B 2.0704 2_665
C9 C6 1.525(9) 3
C9 H9 0.9800 .
C10 C4 1.515(9) 1_556
C10 C5 1.532(8) 3_566
C10 H10 0.9800 .
C2A Cr1A 2.0700 1_654
C1B Cr1B 2.0704 1_455
K1A K3A 2.08(2) 1_554
K1A O9A 2.60(5) .
K1A O7 2.851(7) 2
K1A O7 2.851(7) 3
K1A O3 2.865(6) 3
K1A O3 2.865(6) 2
K1A C8 3.427(7) 2
K1A C8 3.427(7) 3
K1A C6 3.469(9) 2
K1B K3B 2.06(2) 1_554
K1B O10B 2.71(5) .
K1B O4 2.873(9) 3_565
K1B O4 2.873(9) 2_665
K1B O2 2.877(6) 2_665
K1B O2 2.877(6) 3_565
K1B C3 3.416(8) 3_565
K1B C3 3.416(8) 2_665
K1B C5 3.483(12) 2_665
K2B O9B 2.87(5) .
K2B O8 2.913(18) 1_556
K2B O8 2.913(18) 2_556
K2B O8 2.913(18) 3_556
K2A O10A 2.74(3) .
K2A O6 2.910(8) 3_565
K2A O6 2.910(8) 2_665
K3A K1A 2.08(2) 1_556
K3A O8 2.770(6) 1_556
K3A O8 2.770(6) 2_556
K3A O8 2.770(6) 3_556
K3A O7 2.853(7) 1_556
K3A O7 2.853(7) 2_556
K3A O7 2.853(7) 3_556
K3A C6 3.070(6) 2_556
K3A C6 3.070(6) 3_556
K3A C6 3.070(6) 1_556
K3A O9A 3.16(5) .
K3B K1B 2.06(2) 1_556
K3B O6 2.786(6) 3_565
K3B O6 2.786(6) 2_665
K3B O4 2.835(7) 1_556
K3B O4 2.835(7) 3_566
K3B O4 2.835(7) 2_666
K3B O10B 3.08(5) .
K3B C5 3.059(6) 2_666
K3B C5 3.059(6) 3_566
K3B C5 3.059(6) 1_556
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_4
O5 Mn2 N2 C2B -159.2(5) . .
O2 Mn2 N2 C2B 95(2) . .
O4 Mn2 N2 C2B 102.8(6) . .
N4 Mn2 N2 C2B -2.3(6) . .
O8 Mn2 N2 C2B -74.1(6) . .
K1B Mn2 N2 C2B 79.4(7) . .
O5 Mn2 N2 C2A 56.8(7) . .
O2 Mn2 N2 C2A -49(3) . .
O4 Mn2 N2 C2A -41.2(7) . .
N4 Mn2 N2 C2A -146.4(7) . .
O8 Mn2 N2 C2A 141.9(7) . .
K1B Mn2 N2 C2A -64.7(9) . .
O3 Mn1 O1 C3 106.6(6) . .
O7 Mn1 O1 C3 22.2(6) . .
N1 Mn1 O1 C3 -67.3(6) . .
O6 Mn1 O1 C3 -153.9(6) . .
N3 Mn1 O1 C3 -178.1(5) . .
K1A Mn1 O1 C3 67.4(6) . .
O5 Mn2 O2 C3 110.5(7) . .
O4 Mn2 O2 C3 -151.0(7) . .
N2 Mn2 O2 C3 -143(2) . .
N4 Mn2 O2 C3 -45.6(7) . .
O8 Mn2 O2 C3 25.8(7) . .
K1B Mn2 O2 C3 -126.2(9) . .
O5 Mn2 O2 K1B -123.3(5) . .
O4 Mn2 O2 K1B -24.8(4) . .
N2 Mn2 O2 K1B -17(2) . .
N4 Mn2 O2 K1B 80.6(4) . .
O8 Mn2 O2 K1B 152.0(4) . .
O1 Mn1 N3 C10 57.1(7) . .
O3 Mn1 N3 C10 131.8(4) . .
O7 Mn1 N3 C10 -143.7(4) . .
N1 Mn1 N3 C10 -54.3(4) . .
O6 Mn1 N3 C10 31.7(4) . .
K1A Mn1 N3 C10 176.9(4) . .
O1 Mn1 O3 C8 110.7(6) . .
O7 Mn1 O3 C8 -150.7(6) . .
N1 Mn1 O3 C8 -149.0(19) . .
O6 Mn1 O3 C8 26.0(6) . .
N3 Mn1 O3 C8 -45.6(6) . .
K1A Mn1 O3 C8 -126.3(7) . .
O1 Mn1 O3 K1A -123.0(3) . .
O7 Mn1 O3 K1A -24.4(3) . .
N1 Mn1 O3 K1A -23(2) . .
O6 Mn1 O3 K1A 152.3(3) . .
N3 Mn1 O3 K1A 80.6(3) . .
O5 Mn2 O4 C5 -91.9(9) . .
O2 Mn2 O4 C5 -176.5(9) . .
N2 Mn2 O4 C5 4.2(9) . .
N4 Mn2 O4 C5 96.9(9) . .
O8 Mn2 O4 C5 38(2) . .
K1B Mn2 O4 C5 158.6(10) . .
O5 Mn2 O4 K3B 69.7(4) . 1_554
O2 Mn2 O4 K3B -14.9(4) . 1_554
N2 Mn2 O4 K3B 165.8(4) . 1_554
N4 Mn2 O4 K3B -101.5(4) . 1_554
O8 Mn2 O4 K3B -160.7(18) . 1_554
K1B Mn2 O4 K3B -39.7(4) . 1_554
O5 Mn2 O4 K1B 109.4(4) . .
O2 Mn2 O4 K1B 24.8(4) . .
N2 Mn2 O4 K1B -154.4(4) . .
N4 Mn2 O4 K1B -61.8(4) . .
O8 Mn2 O4 K1B -120.9(19) . .
O5 Mn2 N4 C9 58.4(7) . .
O2 Mn2 N4 C9 132.0(4) . .
O4 Mn2 N4 C9 -142.8(4) . .
N2 Mn2 N4 C9 -53.3(4) . .
O8 Mn2 N4 C9 32.2(4) . .
K1B Mn2 N4 C9 177.6(4) . .
Mn2 O2 C3 O1 49.2(10) . .
K1B O2 C3 O1 -76.0(7) . .
Mn2 O2 C3 C4 -131.9(6) . .
K1B O2 C3 C4 102.9(6) . .
Mn2 O2 C3 K1B 125.2(8) . .
Mn1 O1 C3 O2 -138.3(6) . .
Mn1 O1 C3 C4 42.8(8) . .
Mn1 O1 C3 K1B 168.6(4) . .
O2 Mn2 O5 C8 108.1(6) . 1_554
O4 Mn2 O5 C8 22.9(6) . 1_554
N2 Mn2 O5 C8 -66.7(6) . 1_554
N4 Mn2 O5 C8 -177.7(5) . 1_554
O8 Mn2 O5 C8 -152.8(6) . 1_554
K1B Mn2 O5 C8 68.7(6) . 1_554
O1 Mn1 O6 C5 164.8(5) . 3_566
O3 Mn1 O6 C5 -110.7(5) . 3_566
O7 Mn1 O6 C5 31(2) . 3_566
N1 Mn1 O6 C5 68.7(5) . 3_566
N3 Mn1 O6 C5 -25.5(4) . 3_566
K1A Mn1 O6 C5 -81.6(5) . 3_566
O1 Mn1 O6 K3B -54.7(6) . .
O3 Mn1 O6 K3B 29.8(6) . .
O7 Mn1 O6 K3B 172.0(19) . .
N1 Mn1 O6 K3B -150.7(6) . .
N3 Mn1 O6 K3B 115.1(6) . .
K1A Mn1 O6 K3B 58.9(7) . .
O1 Mn1 O6 K2A -17.8(3) . .
O3 Mn1 O6 K2A 66.7(3) . .
O7 Mn1 O6 K2A -151(2) . .
N1 Mn1 O6 K2A -113.8(3) . .
N3 Mn1 O6 K2A 151.9(3) . .
K1A Mn1 O6 K2A 95.8(4) . .
O1 Mn1 O7 C6 -90.8(9) . .
O3 Mn1 O7 C6 -175.4(9) . .
N1 Mn1 O7 C6 4.8(9) . .
O6 Mn1 O7 C6 42(3) . .
N3 Mn1 O7 C6 97.7(9) . .
K1A Mn1 O7 C6 160.1(10) . .
O1 Mn1 O7 K1A 109.0(3) . .
O3 Mn1 O7 K1A 24.5(3) . .
N1 Mn1 O7 K1A -155.3(3) . .
O6 Mn1 O7 K1A -118(2) . .
N3 Mn1 O7 K1A -62.4(3) . .
O1 Mn1 O7 K3A 68.3(4) . 1_554
O3 Mn1 O7 K3A -16.2(4) . 1_554
N1 Mn1 O7 K3A 164.0(4) . 1_554
O6 Mn1 O7 K3A -159(2) . 1_554
N3 Mn1 O7 K3A -103.1(4) . 1_554
K1A Mn1 O7 K3A -40.7(4) . 1_554
O5 Mn2 O8 C6 165.2(5) . 3
O2 Mn2 O8 C6 -110.3(5) . 3
O4 Mn2 O8 C6 35(2) . 3
N2 Mn2 O8 C6 68.7(5) . 3
N4 Mn2 O8 C6 -25.5(4) . 3
K1B Mn2 O8 C6 -80.8(6) . 3
O5 Mn2 O8 K3A -52.8(6) . 1_554
O2 Mn2 O8 K3A 31.7(6) . 1_554
O4 Mn2 O8 K3A 177.1(18) . 1_554
N2 Mn2 O8 K3A -149.4(6) . 1_554
N4 Mn2 O8 K3A 116.4(6) . 1_554
K1B Mn2 O8 K3A 61.2(7) . 1_554
O5 Mn2 O8 K2B -17.7(5) . 1_554
O2 Mn2 O8 K2B 66.8(5) . 1_554
O4 Mn2 O8 K2B -147.8(19) . 1_554
N2 Mn2 O8 K2B -114.2(5) . 1_554
N4 Mn2 O8 K2B 151.6(5) . 1_554
K1B Mn2 O8 K2B 96.3(6) . 1_554
O2 C3 C4 C10 -4.7(8) . 1_554
O1 C3 C4 C10 174.3(6) . 1_554
K1B C3 C4 C10 57.3(7) . 1_554
O1 Mn1 N1 C1A -159.3(6) . .
O3 Mn1 N1 C1A 101(2) . .
O7 Mn1 N1 C1A 102.7(6) . .
O6 Mn1 N1 C1A -74.1(6) . .
N3 Mn1 N1 C1A -2.1(6) . .
K1A Mn1 N1 C1A 80.3(7) . .
O1 Mn1 N1 C1B 56.8(8) . .
O3 Mn1 N1 C1B -43(3) . .
O7 Mn1 N1 C1B -41.2(8) . .
O6 Mn1 N1 C1B 142.0(8) . .
N3 Mn1 N1 C1B -146.0(8) . .
K1A Mn1 N1 C1B -63.6(9) . .
Mn2 O4 C5 O6 129.2(7) . 2_664
K3B O4 C5 O6 -35.4(7) 1_554 2_664
K1B O4 C5 O6 -72.9(8) . 2_664
Mn2 O4 C5 C10 -48.5(11) . 2_664
K3B O4 C5 C10 146.9(5) 1_554 2_664
K1B O4 C5 C10 109.4(6) . 2_664
Mn2 O4 C5 K3B 164.6(9) . 1_554
K1B O4 C5 K3B -37.6(5) . 1_554
Mn2 O4 C5 K1B -157.9(10) . .
K3B O4 C5 K1B 37.6(5) 1_554 .
Mn1 O7 C6 O8 128.8(7) . 2
K1A O7 C6 O8 -71.8(7) . 2
K3A O7 C6 O8 -33.9(7) 1_554 2
Mn1 O7 C6 C9 -49.3(11) . 2
K1A O7 C6 C9 110.2(6) . 2
K3A O7 C6 C9 148.0(5) 1_554 2
Mn1 O7 C6 K3A 162.7(9) . 1_554
K1A O7 C6 K3A -37.8(4) . 1_554
Mn1 O7 C6 K1A -159.5(10) . .
K3A O7 C6 K1A 37.8(4) 1_554 .
Mn1 O3 C8 O5 49.0(9) . 1_556
K1A O3 C8 O5 -76.2(7) . 1_556
Mn1 O3 C8 C7 -131.9(5) . .
K1A O3 C8 C7 102.9(6) . .
Mn1 O3 C8 K1A 125.2(7) . .
C9 C7 C8 O5 173.7(6) . 1_556
C9 C7 C8 O3 -5.5(8) . .
C9 C7 C8 K1A 55.3(7) . .
C2A N2 C2B Cr1B 78(5) . .
Mn2 N2 C2B Cr1B -82(5) . .
C2B Cr1B C2B N2 -120(5) 2_655 .
C2B Cr1B C2B N2 -31(5) 3_665 .
C1B Cr1B C2B N2 176(5) 1_655 .
C1B Cr1B C2B N2 148(5) 3 .
C1B Cr1B C2B N2 59(5) 2_665 .
C1B N1 C1A Cr1A 78(5) . .
Mn1 N1 C1A Cr1A -82(5) . .
C2A Cr1A C1A N1 59(5) 2_556 .
C2A Cr1A C1A N1 -130(5) 1_456 .
C2A Cr1A C1A N1 148(5) 3_566 .
C1A Cr1A C1A N1 -32(5) 3_455 .
C1A Cr1A C1A N1 -121(5) 2_565 .
Mn2 N4 C9 C6 -36.5(6) . 3
Mn2 N4 C9 C7 -163.8(4) . .
C8 C7 C9 N4 74.7(7) . .
C8 C7 C9 C6 -51.1(7) . 3
Mn1 N3 C10 C4 -163.7(4) . 1_556
Mn1 N3 C10 C5 -35.6(6) . 3_566
C2B N2 C2A Cr1A -45(4) . 1_654
Mn2 N2 C2A Cr1A 109(4) . 1_654
C1A N1 C1B Cr1B -48(5) . 1_455
Mn1 N1 C1B Cr1B 106(5) . 1_455
C6 O7 K1A K3A 64.3(4) . 1_554
Mn1 O7 K1A K3A -126.80(19) . 1_554
C6 O7 K1A O9A -115.7(4) . .
Mn1 O7 K1A O9A 53.20(19) . .
K3A O7 K1A O9A 179.999(6) 1_554 .
C6 O7 K1A O7 6.6(6) . 2
Mn1 O7 K1A O7 175.4(3) . 2
K3A O7 K1A O7 -57.8(3) 1_554 2
C6 O7 K1A O7 122.1(4) . 3
Mn1 O7 K1A O7 -69.0(4) . 3
K3A O7 K1A O7 57.8(3) 1_554 3
C6 O7 K1A O3 170.5(5) . .
Mn1 O7 K1A O3 -20.7(2) . .
K3A O7 K1A O3 106.14(19) 1_554 .
C6 O7 K1A O3 70.6(6) . 3
Mn1 O7 K1A O3 -120.5(4) . 3
K3A O7 K1A O3 6.3(5) 1_554 3
C6 O7 K1A O3 -39.9(5) . 2
Mn1 O7 K1A O3 129.0(2) . 2
K3A O7 K1A O3 -104.25(19) 1_554 2
C6 O7 K1A C8 -62.6(5) . 2
Mn1 O7 K1A C8 106.3(2) . 2
K3A O7 K1A C8 -126.91(16) 1_554 2
C6 O7 K1A C8 176.0(5) . .
Mn1 O7 K1A C8 -15.1(3) . .
K3A O7 K1A C8 111.7(2) 1_554 .
C6 O7 K1A C8 -10(2) . 3
Mn1 O7 K1A C8 158.8(18) . 3
K3A O7 K1A C8 -74.4(19) 1_554 3
C6 O7 K1A C6 25.7(5) . 2
Mn1 O7 K1A C6 -165.4(2) . 2
K3A O7 K1A C6 -38.6(3) 1_554 2
C8 O3 K1A K3A -131.9(4) . 1_554
Mn1 O3 K1A K3A 84.61(16) . 1_554
C8 O3 K1A O9A 48.1(4) . .
Mn1 O3 K1A O9A -95.39(16) . .
C8 O3 K1A O7 -137.8(5) . 2
Mn1 O3 K1A O7 78.8(5) . 2
C8 O3 K1A O7 164.4(4) . .
Mn1 O3 K1A O7 21.0(3) . .
C8 O3 K1A O7 -67.2(4) . 3
Mn1 O3 K1A O7 149.3(2) . 3
C8 O3 K1A O3 -36.3(7) . 3
Mn1 O3 K1A O3 -179.8(4) . 3
C8 O3 K1A O3 132.5(5) . 2
Mn1 O3 K1A O3 -11.0(6) . 2
C8 O3 K1A C8 119.9(5) . 2
Mn1 O3 K1A C8 -23.5(4) . 2
Mn1 O3 K1A C8 -143.5(5) . .
C8 O3 K1A C8 -15.4(7) . 3
Mn1 O3 K1A C8 -158.9(5) . 3
C8 O3 K1A C6 -98.8(7) . 2
Mn1 O3 K1A C6 117.7(5) . 2
O5 C8 K1A K3A 175.9(3) 1_556 1_554
O3 C8 K1A K3A 51.0(4) . 1_554
C7 C8 K1A K3A -55.7(4) . 1_554
O5 C8 K1A O9A -4.1(3) 1_556 .
O3 C8 K1A O9A -129.0(4) . .
C7 C8 K1A O9A 124.3(4) . .
O5 C8 K1A O7 -114.5(19) 1_556 2
O3 C8 K1A O7 121(2) . 2
C7 C8 K1A O7 14(2) . 2
O5 C8 K1A O7 111.1(4) 1_556 .
O3 C8 K1A O7 -13.8(4) . .
C7 C8 K1A O7 -120.5(5) . .
O5 C8 K1A O7 -133.0(4) 1_556 3
O3 C8 K1A O7 102.1(5) . 3
C7 C8 K1A O7 -4.6(4) . 3
O5 C8 K1A O3 124.9(6) 1_556 .
C7 C8 K1A O3 -106.6(6) . .
O5 C8 K1A O3 -86.8(5) 1_556 3
O3 C8 K1A O3 148.2(6) . 3
C7 C8 K1A O3 41.6(6) . 3
O5 C8 K1A O3 64.9(7) 1_556 2
O3 C8 K1A O3 -60.0(5) . 2
C7 C8 K1A O3 -166.6(6) . 2
O5 C8 K1A C8 59.1(5) 1_556 2
O3 C8 K1A C8 -65.9(5) . 2
C7 C8 K1A C8 -172.5(4) . 2
O5 C8 K1A C8 -67.3(5) 1_556 3
O3 C8 K1A C8 167.8(5) . 3
C7 C8 K1A C8 61.1(6) . 3
O5 C8 K1A C6 -120.6(7) 1_556 2
O3 C8 K1A C6 114.5(8) . 2
C7 C8 K1A C6 7.8(9) . 2
C5 O4 K1B K3B 64.8(4) . 1_554
Mn2 O4 K1B K3B -126.92(19) . 1_554
C5 O4 K1B O10B -115.2(4) . .
Mn2 O4 K1B O10B 53.08(19) . .
K3B O4 K1B O10B 179.999(8) 1_554 .
C5 O4 K1B O4 121.7(5) . 3_565
Mn2 O4 K1B O4 -70.1(6) . 3_565
K3B O4 K1B O4 56.9(4) 1_554 3_565
C5 O4 K1B O4 8.0(7) . 2_665
Mn2 O4 K1B O4 176.2(4) . 2_665
K3B O4 K1B O4 -56.9(4) 1_554 2_665
C5 O4 K1B O2 -39.5(5) . 2_665
Mn2 O4 K1B O2 128.8(3) . 2_665
K3B O4 K1B O2 -104.3(3) 1_554 2_665
C5 O4 K1B O2 70.2(6) . 3_565
Mn2 O4 K1B O2 -121.5(5) . 3_565
K3B O4 K1B O2 5.4(5) 1_554 3_565
C5 O4 K1B O2 170.9(5) . .
Mn2 O4 K1B O2 -20.9(3) . .
K3B O4 K1B O2 106.1(3) 1_554 .
C5 O4 K1B C3 -4(3) . 3_565
Mn2 O4 K1B C3 164(2) . 3_565
K3B O4 K1B C3 -69(3) 1_554 3_565
C5 O4 K1B C3 -61.8(5) . 2_665
Mn2 O4 K1B C3 106.4(2) . 2_665
K3B O4 K1B C3 -126.65(18) 1_554 2_665
C5 O4 K1B C3 175.9(5) . .
Mn2 O4 K1B C3 -15.8(4) . .
K3B O4 K1B C3 111.1(3) 1_554 .
C5 O4 K1B C5 26.8(6) . 2_665
Mn2 O4 K1B C5 -164.9(3) . 2_665
K3B O4 K1B C5 -38.0(4) 1_554 2_665
C3 O2 K1B K3B -131.3(4) . 1_554
Mn2 O2 K1B K3B 84.19(18) . 1_554
C3 O2 K1B O10B 48.7(4) . .
Mn2 O2 K1B O10B -95.81(18) . .
C3 O2 K1B O4 -67.3(5) . 3_565
Mn2 O2 K1B O4 148.2(3) . 3_565
C3 O2 K1B O4 -136.3(5) . 2_665
Mn2 O2 K1B O4 79.2(5) . 2_665
C3 O2 K1B O4 165.7(5) . .
Mn2 O2 K1B O4 21.2(3) . .
C3 O2 K1B O2 133.8(7) . 2_665
Mn2 O2 K1B O2 -10.7(8) . 2_665
C3 O2 K1B O2 -36.3(9) . 3_565
Mn2 O2 K1B O2 179.1(6) . 3_565
C3 O2 K1B C3 -16.1(9) . 3_565
Mn2 O2 K1B C3 -160.6(7) . 3_565
C3 O2 K1B C3 121.4(6) . 2_665
Mn2 O2 K1B C3 -23.1(5) . 2_665
Mn2 O2 K1B C3 -144.5(5) . .
C3 O2 K1B C5 -98.9(9) . 2_665
Mn2 O2 K1B C5 116.5(7) . 2_665
O2 C3 K1B K3B 51.4(4) . 1_554
O1 C3 K1B K3B 176.4(3) . 1_554
C4 C3 K1B K3B -56.4(4) . 1_554
O2 C3 K1B O10B -128.6(4) . .
O1 C3 K1B O10B -3.6(3) . .
C4 C3 K1B O10B 123.6(4) . .
O2 C3 K1B O4 102.1(6) . 3_565
O1 C3 K1B O4 -132.9(5) . 3_565
C4 C3 K1B O4 -5.6(5) . 3_565
O2 C3 K1B O4 115(3) . 2_665
O1 C3 K1B O4 -120(3) . 2_665
C4 C3 K1B O4 8(3) . 2_665
O2 C3 K1B O4 -12.7(4) . .
O1 C3 K1B O4 112.2(5) . .
C4 C3 K1B O4 -120.5(5) . .
O2 C3 K1B O2 -58.3(7) . 2_665
O1 C3 K1B O2 66.6(9) . 2_665
C4 C3 K1B O2 -166.1(7) . 2_665
O2 C3 K1B O2 148.2(8) . 3_565
O1 C3 K1B O2 -86.9(6) . 3_565
C4 C3 K1B O2 40.4(7) . 3_565
O1 C3 K1B O2 124.9(6) . .
C4 C3 K1B O2 -107.8(6) . .
O2 C3 K1B C3 167.3(7) . 3_565
O1 C3 K1B C3 -67.8(6) . 3_565
C4 C3 K1B C3 59.5(8) . 3_565
O2 C3 K1B C3 -64.4(6) . 2_665
O1 C3 K1B C3 60.5(6) . 2_665
C4 C3 K1B C3 -172.2(5) . 2_665
O2 C3 K1B C5 113.1(12) . 2_665
O1 C3 K1B C5 -122.0(10) . 2_665
C4 C3 K1B C5 5.3(12) . 2_665
C5 O6 K2A O10A -151.2(5) 3_566 .
Mn1 O6 K2A O10A 31.6(2) . .
K3B O6 K2A O10A 180.000(1) . .
C5 O6 K2A O6 -27.1(7) 3_566 3_565
Mn1 O6 K2A O6 155.6(3) . 3_565
K3B O6 K2A O6 -56.0(4) . 3_565
C5 O6 K2A O6 84.8(5) 3_566 2_665
Mn1 O6 K2A O6 -92.4(5) . 2_665
K3B O6 K2A O6 56.0(4) . 2_665
C5 O6 K3B K1B 23.2(4) 3_566 1_556
Mn1 O6 K3B K1B -122.2(5) . 1_556
K2A O6 K3B K1B 180.000(1) . 1_556
C5 O6 K3B O6 -92.1(6) 3_566 3_565
Mn1 O6 K3B O6 122.5(3) . 3_565
K2A O6 K3B O6 64.7(4) . 3_565
C5 O6 K3B O6 138.6(5) 3_566 2_665
Mn1 O6 K3B O6 -6.9(9) . 2_665
K2A O6 K3B O6 -64.7(4) . 2_665
C5 O6 K3B O4 93.7(5) 3_566 1_556
Mn1 O6 K3B O4 -51.7(8) . 1_556
K2A O6 K3B O4 -109.5(3) . 1_556
C5 O6 K3B O4 -17.2(3) 3_566 3_566
Mn1 O6 K3B O4 -162.7(6) . 3_566
K2A O6 K3B O4 139.54(19) . 3_566
C5 O6 K3B O4 -53.6(12) 3_566 2_666
Mn1 O6 K3B O4 160.9(8) . 2_666
K2A O6 K3B O4 103.1(11) . 2_666
C5 O6 K3B O10B -156.8(4) 3_566 .
Mn1 O6 K3B O10B 57.8(5) . .
K2A O6 K3B O10B 0.000(2) . .
C5 O6 K3B C5 -71.2(7) 3_566 2_666
Mn1 O6 K3B C5 143.3(4) . 2_666
K2A O6 K3B C5 85.5(6) . 2_666
Mn1 O6 K3B C5 -145.5(7) . 3_566
K2A O6 K3B C5 156.8(4) . 3_566
C5 O6 K3B C5 112.2(6) 3_566 1_556
Mn1 O6 K3B C5 -33.3(9) . 1_556
K2A O6 K3B C5 -91.1(4) . 1_556
K3A K1A O9A K3A 0(100) 1_554 .
O7 K1A O9A K3A 0(100) 2 .
O7 K1A O9A K3A 0(100) . .
O7 K1A O9A K3A 0(100) 3 .
O3 K1A O9A K3A 0(100) . .
O3 K1A O9A K3A 0(100) 3 .
O3 K1A O9A K3A 0(100) 2 .
C8 K1A O9A K3A 0(100) 2 .
C8 K1A O9A K3A 0(100) . .
C8 K1A O9A K3A 0(100) 3 .
C6 K1A O9A K3A 0(100) 2 .
K1A K3A O9A K1A 0(100) 1_556 .
O8 K3A O9A K1A 0(100) 1_556 .
O8 K3A O9A K1A 0(100) 2_556 .
O8 K3A O9A K1A 0(100) 3_556 .
O7 K3A O9A K1A 0(100) 1_556 .
O7 K3A O9A K1A 0(100) 2_556 .
O7 K3A O9A K1A 0(100) 3_556 .
C6 K3A O9A K1A 0(100) 2_556 .
C6 K3A O9A K1A 0(100) 3_556 .
C6 K3A O9A K1A 0(100) 1_556 .
K3B K1B O10B K3B 0(100) 1_554 .
O4 K1B O10B K3B 67(100) 3_565 .
O4 K1B O10B K3B -173(100) 2_665 .
O4 K1B O10B K3B -53(100) . .
O2 K1B O10B K3B -114(100) 2_665 .
O2 K1B O10B K3B 126(100) 3_565 .
O2 K1B O10B K3B 6(100) . .
C3 K1B O10B K3B 142(100) 3_565 .
C3 K1B O10B K3B -98(100) 2_665 .
C3 K1B O10B K3B 22(100) . .
C5 K1B O10B K3B 167(100) 2_665 .
K1B K3B O10B K1B 0(100) 1_556 .
O6 K3B O10B K1B -37(100) . .
O6 K3B O10B K1B -157(100) 3_565 .
O6 K3B O10B K1B 83(100) 2_665 .
O4 K3B O10B K1B 53(100) 1_556 .
O4 K3B O10B K1B -67(100) 3_566 .
O4 K3B O10B K1B 173(100) 2_666 .
C5 K3B O10B K1B -167(100) 2_666 .
C5 K3B O10B K1B -47(100) 3_566 .
C5 K3B O10B K1B 73(100) 1_556 .
