#------------------------------------------------------------------------------
#$Date: 2016-02-04 03:05:54 +0200 (Thu, 04 Feb 2016) $
#$Revision: 175631 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/47/4344774.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_4344774
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                   13.1060(7)
_cell_length_b                   13.1060(7)
_cell_length_c                   7.8290(4)
_cell_measurement_reflns_used    6675
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      28.84
_cell_measurement_theta_min      2.60
_cell_volume                     1164.60(11)
_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      193(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.944
_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  0.0164
_diffrn_reflns_av_sigmaI/netI    0.0276
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            6815
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.93
_diffrn_reflns_theta_min         3.11
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.172
_exptl_absorpt_correction_T_max  0.4770
_exptl_absorpt_correction_T_min  0.3116
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.107
_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         0.834
_refine_diff_density_min         -1.304
_refine_diff_density_rms         0.136
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.07(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.284
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     231
_refine_ls_number_reflns         3303
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.284
_refine_ls_R_factor_all          0.0442
_refine_ls_R_factor_gt           0.0440
_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)+(0.0046P)²+5.9980P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1120
_refine_ls_wR_factor_ref         0.1121
_reflns_number_gt                3283
_reflns_number_total             3303
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5b02399_si_001.cif
_cod_data_source_block           Mn6CrAspartate193K
_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               4344774
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 0.01918(8) 0.30836(8) 0.3634(3) 0.01266(19) Uani 1 1 d . . .
Mn2 Mn 0.31417(8) 0.35839(8) -0.1366(3) 0.01308(19) Uani 1 1 d . . .
N2 N 0.4581(5) 0.3154(5) -0.1728(8) 0.0188(11) Uani 1 1 d . . .
O1 O 0.1233(4) 0.4096(4) 0.1493(6) 0.0228(9) Uani 1 1 d . . .
O2 O 0.1870(4) 0.4164(4) -0.1131(6) 0.0175(9) Uani 1 1 d . . .
N3 N -0.0216(4) 0.2668(4) 0.6438(6) 0.0155(9) Uani 1 1 d . . .
H3 H -0.0926 0.2016 0.6560 0.019 Uiso 1 1 calc R . .
H3A H 0.0329 0.2533 0.6920 0.019 Uiso 1 1 calc R . .
O3 O 0.1460(4) 0.2501(4) 0.3849(6) 0.0160(8) Uani 1 1 d . . .
O4 O 0.4227(3) 0.5246(3) -0.2694(6) 0.0178(8) Uani 1 1 d . . .
N4 N 0.3549(4) 0.3999(4) 0.1436(7) 0.0161(10) Uani 1 1 d . . .
H4 H 0.4258 0.4652 0.1558 0.019 Uiso 1 1 calc R . .
H4A H 0.3003 0.4131 0.1918 0.019 Uiso 1 1 calc R . .
C3 C 0.1077(5) 0.3993(4) -0.0091(7) 0.0120(10) Uani 1 1 d . . .
O5 O 0.2097(4) 0.2575(4) -0.3504(6) 0.0225(9) Uani 1 1 d . . .
O6 O 0.1166(4) 0.4789(4) 0.5091(6) 0.0185(8) Uani 1 1 d . . .
O7 O -0.0891(3) 0.1421(3) 0.2309(6) 0.0190(8) Uani 1 1 d . . .
O8 O 0.2168(4) 0.1877(3) 0.0087(6) 0.0182(8) Uani 1 1 d . . .
C4 C -0.0138(5) 0.3664(5) -0.0770(8) 0.0157(11) Uani 1 1 d . . .
H4B H -0.0702 0.2884 -0.0357 0.019 Uiso 1 1 calc R . .
H4C H -0.0361 0.4212 -0.0311 0.019 Uiso 1 1 calc R . .
N1 N -0.1254(5) 0.3511(5) 0.3263(8) 0.0194(11) Uani 1 1 d . . .
C5 C 0.5166(5) 0.5899(5) -0.3484(8) 0.0141(10) Uani 1 1 d . . .
C6 C -0.1835(5) 0.0762(5) 0.1511(8) 0.0143(10) Uani 1 1 d . . .
C7 C 0.3471(5) 0.3012(5) 0.4226(8) 0.0158(11) Uani 1 1 d . . .
H7 H 0.3707 0.2476 0.4696 0.019 Uiso 1 1 calc R . .
H7A H 0.4029 0.3797 0.4628 0.019 Uiso 1 1 calc R . .
C8 C 0.2258(5) 0.2672(4) 0.4917(7) 0.0123(10) Uani 1 1 d . . .
Cr1A Cr -0.3333 0.3333 0.5745 0.0103(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) 0.2994(5) 0.2287(8) 0.0143(11) Uani 1 1 d . . .
H9 H 0.4309 0.3053 0.2019 0.017 Uiso 1 1 calc R . .
C10 C -0.0215(5) 0.3670(5) 0.7289(8) 0.0136(11) Uani 1 1 d . . .
H10 H -0.0974 0.3609 0.7020 0.016 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 0.3592(12) 0.0416(18) Uani 0.50 3 d SP . 1
K1B K 0.3333 0.6667 -0.1416(17) 0.063(3) Uani 0.50 3 d SP . 2
K2B K 0.0000 0.0000 0.854(3) 0.110(6) Uani 0.50 3 d SP . 2
K2A K 0.3333 0.6667 0.3587(14) 0.066(3) Uani 0.50 3 d SP . 1
K3A K 0.0000 0.0000 1.0908(12) 0.0448(17) Uani 0.50 3 d SP . 1
K3B K 0.3333 0.6667 0.5943(13) 0.051(2) Uani 0.50 3 d SP . 2
O9A O 0.0000 0.0000 0.699(4) 0.123(17) Uani 0.50 3 d SP A 1
O9B O 0.0000 0.0000 0.504(2) 0.027(4) Uani 0.50 3 d SP B 2
O10B O 0.3333 0.6667 0.211(4) 0.126(17) Uani 0.50 3 d SP C 2
O10A O 0.3333 0.6667 0.010(2) 0.027(4) 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 85.16(17) . .
O1 Mn1 O7 98.14(18) . .
O3 Mn1 O7 85.10(17) . .
O1 Mn1 N1 95.72(19) . .
O3 Mn1 N1 173.9(2) . .
O7 Mn1 N1 88.82(18) . .
O1 Mn1 O6 84.96(17) . .
O3 Mn1 O6 99.03(17) . .
O7 Mn1 O6 175.06(16) . .
N1 Mn1 O6 87.03(18) . .
O1 Mn1 N3 155.01(18) . .
O3 Mn1 N3 88.29(17) . .
O7 Mn1 N3 105.30(18) . .
N1 Mn1 N3 93.33(19) . .
O6 Mn1 N3 72.28(16) . .
O1 Mn1 K1A 108.88(17) . .
O3 Mn1 K1A 45.49(13) . .
O7 Mn1 K1A 44.84(14) . .
N1 Mn1 K1A 128.92(14) . .
O6 Mn1 K1A 137.67(15) . .
N3 Mn1 K1A 82.78(17) . .
O5 Mn2 O2 85.22(17) . .
O5 Mn2 O4 98.05(18) . .
O2 Mn2 O4 85.54(17) . .
O5 Mn2 N2 95.97(18) . .
O2 Mn2 N2 174.4(2) . .
O4 Mn2 N2 88.83(17) . .
O5 Mn2 O8 84.93(17) . .
O2 Mn2 O8 98.81(17) . .
O4 Mn2 O8 174.95(16) . .
N2 Mn2 O8 86.80(18) . .
O5 Mn2 N4 154.96(18) . .
O2 Mn2 N4 87.91(17) . .
O4 Mn2 N4 105.39(17) . .
N2 Mn2 N4 93.22(19) . .
O8 Mn2 N4 72.36(16) . .
O5 Mn2 K1B 108.6(2) . .
O2 Mn2 K1B 45.64(13) . .
O4 Mn2 K1B 44.93(17) . .
N2 Mn2 K1B 129.02(14) . .
O8 Mn2 K1B 137.86(18) . .
N4 Mn2 K1B 82.9(2) . .
C2B N2 C2A 75.7(3) . .
C2B N2 Mn2 133.6(4) . .
C2A N2 Mn2 145.9(4) . .
C3 O1 Mn1 133.3(4) . .
C3 O2 Mn2 135.4(4) . .
C3 O2 K1B 106.1(4) . .
Mn2 O2 K1B 101.75(17) . .
C10 N3 Mn1 109.3(3) . .
C10 N3 H3 109.8 . .
Mn1 N3 H3 109.8 . .
C10 N3 H3A 109.8 . .
Mn1 N3 H3A 109.8 . .
H3 N3 H3A 108.3 . .
C8 O3 Mn1 134.7(4) . .
C8 O3 K1A 105.6(4) . .
Mn1 O3 K1A 102.01(17) . .
C5 O4 Mn2 147.6(4) . .
C5 O4 K1B 108.2(3) . .
Mn2 O4 K1B 102.1(2) . .
C5 O4 K3B 87.3(3) . 1_554
Mn2 O4 K3B 123.63(18) . 1_554
K1B O4 K3B 42.6(3) . 1_554
C9 N4 Mn2 109.2(3) . .
C9 N4 H4 109.8 . .
Mn2 N4 H4 109.8 . .
C9 N4 H4A 109.8 . .
Mn2 N4 H4A 109.8 . .
H4 N4 H4A 108.3 . .
O2 C3 O1 123.4(5) . .
O2 C3 C4 118.8(5) . .
O1 C3 C4 117.8(5) . .
O2 C3 K1B 53.4(3) . .
O1 C3 K1B 100.3(4) . .
C4 C3 K1B 115.4(4) . .
C8 O5 Mn2 133.2(4) 1_554 .
C5 O6 Mn1 116.6(4) 3_566 .
C5 O6 K3B 91.8(4) 3_566 .
Mn1 O6 K3B 146.0(2) . .
C5 O6 K2A 125.9(4) 3_566 .
Mn1 O6 K2A 117.5(2) . .
K3B O6 K2A 37.8(3) . .
C6 O7 Mn1 147.5(4) . .
C6 O7 K1A 108.1(3) . .
Mn1 O7 K1A 102.29(19) . .
C6 O7 K3A 86.8(3) . 1_554
Mn1 O7 K3A 124.01(17) . 1_554
K1A O7 K3A 43.3(2) . 1_554
C6 O8 Mn2 116.5(3) 3 .
C6 O8 K3A 92.2(4) 3 1_554
Mn2 O8 K3A 145.7(2) . 1_554
C6 O8 K2B 126.5(5) 3 1_554
Mn2 O8 K2B 117.0(4) . 1_554
K3A O8 K2B 37.9(4) 1_554 1_554
C10 C4 C3 114.2(5) 1_554 .
C10 C4 H4B 108.7 1_554 .
C3 C4 H4B 108.7 . .
C10 C4 H4C 108.7 1_554 .
C3 C4 H4C 108.7 . .
H4B C4 H4C 107.6 . .
C1A N1 C1B 75.3(3) . .
C1A N1 Mn1 133.7(4) . .
C1B N1 Mn1 146.2(4) . .
O4 C5 O6 124.0(5) . 2_664
O4 C5 C10 118.6(5) . 2_664
O6 C5 C10 117.5(5) 2_664 2_664
O4 C5 K3B 68.6(3) . 1_554
O6 C5 K3B 63.8(3) 2_664 1_554
C10 C5 K3B 150.4(4) 2_664 1_554
O4 C5 K1B 51.5(3) . .
O6 C5 K1B 97.9(4) 2_664 .
C10 C5 K1B 122.5(4) 2_664 .
K3B C5 K1B 36.5(3) 1_554 .
O7 C6 O8 124.0(5) . 2
O7 C6 C9 118.1(5) . 2
O8 C6 C9 117.9(5) 2 2
O7 C6 K3A 68.9(3) . 1_554
O8 C6 K3A 63.5(3) 2 1_554
C9 C6 K3A 151.1(4) 2 1_554
O7 C6 K1A 51.4(3) . .
O8 C6 K1A 98.2(3) 2 .
C9 C6 K1A 122.6(4) 2 .
K3A C6 K1A 37.1(2) 1_554 .
C8 C7 C9 114.8(5) . .
C8 C7 H7 108.6 . .
C9 C7 H7 108.6 . .
C8 C7 H7A 108.6 . .
C9 C7 H7A 108.6 . .
H7 C7 H7A 107.5 . .
O5 C8 O3 123.5(5) 1_556 .
O5 C8 C7 118.7(5) 1_556 .
O3 C8 C7 117.8(5) . .
O5 C8 K1A 100.4(4) 1_556 .
O3 C8 K1A 53.5(3) . .
C7 C8 K1A 115.7(3) . .
C2A Cr1A C2A 88.791(3) 2_556 1_456
C2A Cr1A C2A 88.793(3) 2_556 3_566
C2A Cr1A C2A 88.793(4) 1_456 3_566
C2A Cr1A C1A 91.586(3) 2_556 .
C2A Cr1A C1A 179.6 1_456 .
C2A Cr1A C1A 91.157(3) 3_566 .
C2A Cr1A C1A 91.156(3) 2_556 3_455
C2A Cr1A C1A 91.586(3) 1_456 3_455
C2A Cr1A C1A 179.6 3_566 3_455
C1A Cr1A C1A 88.465(4) . 3_455
C2A Cr1A C1A 179.6 2_556 2_565
C2A Cr1A C1A 91.158(4) 1_456 2_565
C2A Cr1A C1A 91.584(3) 3_566 2_565
C1A Cr1A C1A 88.465(3) . 2_565
C1A Cr1A C1A 88.467(3) 3_455 2_565
C2B Cr1B C2B 88.974(3) . 3_665
C2B Cr1B C2B 88.976(3) . 2_655
C2B Cr1B C2B 88.976(3) 3_665 2_655
C2B Cr1B C1B 179.6 . 1_655
C2B Cr1B C1B 91.421(3) 3_665 1_655
C2B Cr1B C1B 90.821(3) 2_655 1_655
C2B Cr1B C1B 90.821(3) . 3
C2B Cr1B C1B 179.552(1) 3_665 3
C2B Cr1B C1B 91.419(3) 2_655 3
C1B Cr1B C1B 88.785(3) 1_655 3
C2B Cr1B C1B 91.420(3) . 2_665
C2B Cr1B C1B 90.819(3) 3_665 2_665
C2B Cr1B C1B 179.6 2_655 2_665
C1B Cr1B C1B 88.784(3) 1_655 2_665
C1B Cr1B C1B 88.787(3) 3 2_665
N2 C2B Cr1B 176.0(3) . .
N1 C1A Cr1A 176.5(3) . .
N4 C9 C7 113.9(5) . .
N4 C9 C6 109.9(4) . 3
C7 C9 C6 112.5(5) . 3
N4 C9 H9 106.7 . .
C7 C9 H9 106.7 . .
C6 C9 H9 106.7 3 .
N3 C10 C4 114.7(5) . 1_556
N3 C10 C5 110.4(4) . 3_566
C4 C10 C5 112.1(5) 1_556 3_566
N3 C10 H10 106.4 . .
C4 C10 H10 106.4 1_556 .
C5 C10 H10 106.4 3_566 .
N2 C2A Cr1A 176.5(3) . 1_654
N1 C1B Cr1B 176.5(3) . 1_455
K3A K1A O9A 179.999(2) 1_554 .
K3A K1A O7 69.22(19) 1_554 2
O9A K1A O7 110.78(19) . 2
K3A K1A O7 69.22(19) 1_554 .
O9A K1A O7 110.78(19) . .
O7 K1A O7 108.1(2) 2 .
K3A K1A O7 69.22(19) 1_554 3
O9A K1A O7 110.78(19) . 3
O7 K1A O7 108.1(2) 2 3
O7 K1A O7 108.1(2) . 3
K3A K1A O3 94.0(2) 1_554 2
O9A K1A O3 86.0(2) . 2
O7 K1A O3 61.99(12) 2 2
O7 K1A O3 65.63(12) . 2
O7 K1A O3 163.1(4) 3 2
K3A K1A O3 94.0(2) 1_554 .
O9A K1A O3 86.0(2) . .
O7 K1A O3 163.1(4) 2 .
O7 K1A O3 61.99(12) . .
O7 K1A O3 65.63(12) 3 .
O3 K1A O3 119.51(5) 2 .
K3A K1A O3 94.0(2) 1_554 3
O9A K1A O3 86.0(2) . 3
O7 K1A O3 65.63(12) 2 3
O7 K1A O3 163.1(4) . 3
O7 K1A O3 61.99(12) 3 3
O3 K1A O3 119.51(5) 2 3
O3 K1A O3 119.51(5) . 3
K3A K1A C6 61.74(16) 1_554 3
O9A K1A C6 118.26(16) . 3
O7 K1A C6 118.1(3) 2 3
O7 K1A C6 87.79(18) . 3
O7 K1A C6 20.45(12) 3 3
O3 K1A C6 149.8(3) 2 3
O3 K1A C6 51.01(13) . 3
O3 K1A C6 82.22(14) 3 3
K3A K1A C6 61.74(16) 1_554 .
O9A K1A C6 118.26(16) . .
O7 K1A C6 87.79(18) 2 .
O7 K1A C6 20.44(12) . .
O7 K1A C6 118.1(3) 3 .
O3 K1A C6 51.01(13) 2 .
O3 K1A C6 82.22(14) . .
O3 K1A C6 149.8(3) 3 .
C6 K1A C6 99.4(2) 3 .
K3A K1A C6 61.74(16) 1_554 2
O9A K1A C6 118.26(16) . 2
O7 K1A C6 20.44(12) 2 2
O7 K1A C6 118.1(3) . 2
O7 K1A C6 87.79(18) 3 2
O3 K1A C6 82.22(14) 2 2
O3 K1A C6 149.8(3) . 2
O3 K1A C6 51.01(13) 3 2
C6 K1A C6 99.4(2) 3 2
C6 K1A C6 99.4(2) . 2
K3A K1A C8 107.63(17) 1_554 2
O9A K1A C8 72.37(17) . 2
O7 K1A C8 82.22(12) 2 2
O7 K1A C8 59.10(13) . 2
O7 K1A C8 166.25(14) 3 2
O3 K1A C8 20.90(13) 2 2
O3 K1A C8 101.85(14) . 2
O3 K1A C8 131.68(18) 3 2
C6 K1A C8 146.08(15) 3 2
C6 K1A C8 51.82(13) . 2
C6 K1A C8 102.63(13) 2 2
K3B K1B O10B 179.999(2) 1_554 .
K3B K1B O4 69.3(3) 1_554 2_665
O10B K1B O4 110.7(3) . 2_665
K3B K1B O4 69.3(3) 1_554 .
O10B K1B O4 110.7(3) . .
O4 K1B O4 108.2(3) 2_665 .
K3B K1B O4 69.3(3) 1_554 3_565
O10B K1B O4 110.7(3) . 3_565
O4 K1B O4 108.2(3) 2_665 3_565
O4 K1B O4 108.2(3) . 3_565
K3B K1B O2 94.5(3) 1_554 .
O10B K1B O2 85.5(3) . .
O4 K1B O2 163.7(5) 2_665 .
O4 K1B O2 62.28(12) . .
O4 K1B O2 65.68(13) 3_565 .
K3B K1B O2 94.5(3) 1_554 2_665
O10B K1B O2 85.5(3) . 2_665
O4 K1B O2 62.28(12) 2_665 2_665
O4 K1B O2 65.68(13) . 2_665
O4 K1B O2 163.7(5) 3_565 2_665
O2 K1B O2 119.40(7) . 2_665
K3B K1B O2 94.5(3) 1_554 3_565
O10B K1B O2 85.5(3) . 3_565
O4 K1B O2 65.68(13) 2_665 3_565
O4 K1B O2 163.7(5) . 3_565
O4 K1B O2 62.28(12) 3_565 3_565
O2 K1B O2 119.40(7) . 3_565
O2 K1B O2 119.39(7) 2_665 3_565
K3B K1B C5 61.9(2) 1_554 3_565
O10B K1B C5 118.1(2) . 3_565
O4 K1B C5 118.2(4) 2_665 3_565
O4 K1B C5 88.0(2) . 3_565
O4 K1B C5 20.30(13) 3_565 3_565
O2 K1B C5 51.24(15) . 3_565
O2 K1B C5 150.3(4) 2_665 3_565
O2 K1B C5 82.39(16) 3_565 3_565
K3B K1B C5 61.9(2) 1_554 .
O10B K1B C5 118.1(2) . .
O4 K1B C5 88.0(2) 2_665 .
O4 K1B C5 20.30(13) . .
O4 K1B C5 118.2(4) 3_565 .
O2 K1B C5 82.39(16) . .
O2 K1B C5 51.25(15) 2_665 .
O2 K1B C5 150.3(4) 3_565 .
C5 K1B C5 99.6(3) 3_565 .
K3B K1B C5 61.9(2) 1_554 2_665
O10B K1B C5 118.1(2) . 2_665
O4 K1B C5 20.30(13) 2_665 2_665
O4 K1B C5 118.2(4) . 2_665
O4 K1B C5 88.0(2) 3_565 2_665
O2 K1B C5 150.3(4) . 2_665
O2 K1B C5 82.39(15) 2_665 2_665
O2 K1B C5 51.24(15) 3_565 2_665
C5 K1B C5 99.6(3) 3_565 2_665
C5 K1B C5 99.6(3) . 2_665
K3B K1B C3 107.6(2) 1_554 .
O10B K1B C3 72.4(2) . .
O4 K1B C3 166.29(15) 2_665 .
O4 K1B C3 82.16(12) . .
O4 K1B C3 59.06(13) 3_565 .
O2 K1B C3 20.49(13) . .
O2 K1B C3 131.3(2) 2_665 .
O2 K1B C3 101.85(17) 3_565 .
C5 K1B C3 51.75(13) 3_565 .
C5 K1B C3 102.43(13) . .
C5 K1B C3 146.28(17) 2_665 .
O9B K2B O8 114.4(4) . 2_556
O9B K2B O8 114.4(4) . 3_556
O8 K2B O8 104.1(5) 2_556 3_556
O9B K2B O8 114.4(4) . 1_556
O8 K2B O8 104.1(5) 2_556 1_556
O8 K2B O8 104.1(5) 3_556 1_556
O10A K2A O6 113.8(2) . 3_565
O10A K2A O6 113.8(2) . .
O6 K2A O6 104.8(2) 3_565 .
O10A K2A O6 113.8(2) . 2_665
O6 K2A O6 104.8(2) 3_565 2_665
O6 K2A O6 104.8(2) . 2_665
K1A K3A O8 103.5(2) 1_556 2_556
K1A K3A O8 103.5(2) 1_556 3_556
O8 K3A O8 114.70(15) 2_556 3_556
K1A K3A O8 103.5(2) 1_556 1_556
O8 K3A O8 114.71(15) 2_556 1_556
O8 K3A O8 114.71(15) 3_556 1_556
K1A K3A O7 67.47(19) 1_556 1_556
O8 K3A O7 46.78(12) 2_556 1_556
O8 K3A O7 150.53(16) 3_556 1_556
O8 K3A O7 94.76(12) 1_556 1_556
K1A K3A O7 67.47(19) 1_556 2_556
O8 K3A O7 94.77(12) 2_556 2_556
O8 K3A O7 46.78(12) 3_556 2_556
O8 K3A O7 150.53(16) 1_556 2_556
O7 K3A O7 106.3(2) 1_556 2_556
K1A K3A O7 67.47(19) 1_556 3_556
O8 K3A O7 150.53(16) 2_556 3_556
O8 K3A O7 94.77(12) 3_556 3_556
O8 K3A O7 46.78(12) 1_556 3_556
O7 K3A O7 106.2(2) 1_556 3_556
O7 K3A O7 106.2(2) 2_556 3_556
K1A K3A O9A 179.999(7) 1_556 .
O8 K3A O9A 76.5(2) 2_556 .
O8 K3A O9A 76.5(2) 3_556 .
O8 K3A O9A 76.5(2) 1_556 .
O7 K3A O9A 112.53(19) 1_556 .
O7 K3A O9A 112.53(19) 2_556 .
O7 K3A O9A 112.53(19) 3_556 .
K1A K3A C6 81.1(2) 1_556 1_556
O8 K3A C6 24.28(14) 2_556 1_556
O8 K3A C6 130.28(14) 3_556 1_556
O8 K3A C6 111.91(13) 1_556 1_556
O7 K3A C6 24.31(13) 1_556 1_556
O7 K3A C6 94.84(16) 2_556 1_556
O7 K3A C6 130.5(2) 3_556 1_556
O9A K3A C6 98.9(2) . 1_556
K1A K3A C6 81.1(2) 1_556 3_556
O8 K3A C6 130.29(14) 2_556 3_556
O8 K3A C6 111.91(13) 3_556 3_556
O8 K3A C6 24.28(14) 1_556 3_556
O7 K3A C6 94.84(16) 1_556 3_556
O7 K3A C6 130.5(2) 2_556 3_556
O7 K3A C6 24.31(13) 3_556 3_556
O9A K3A C6 98.9(2) . 3_556
C6 K3A C6 117.67(10) 1_556 3_556
K1A K3A C6 81.1(2) 1_556 2_556
O8 K3A C6 111.90(14) 2_556 2_556
O8 K3A C6 24.28(14) 3_556 2_556
O8 K3A C6 130.29(14) 1_556 2_556
O7 K3A C6 130.5(2) 1_556 2_556
O7 K3A C6 24.31(13) 2_556 2_556
O7 K3A C6 94.84(16) 3_556 2_556
O9A K3A C6 98.9(2) . 2_556
C6 K3A C6 117.67(10) 1_556 2_556
C6 K3A C6 117.67(10) 3_556 2_556
K1B K3B O6 104.0(2) 1_556 3_565
K1B K3B O6 104.0(2) 1_556 .
O6 K3B O6 114.32(17) 3_565 .
K1B K3B O6 104.0(2) 1_556 2_665
O6 K3B O6 114.32(17) 3_565 2_665
O6 K3B O6 114.32(17) . 2_665
K1B K3B O4 68.1(2) 1_556 2_666
O6 K3B O4 46.71(12) 3_565 2_666
O6 K3B O4 150.83(15) . 2_666
O6 K3B O4 94.82(12) 2_665 2_666
K1B K3B O4 68.1(2) 1_556 1_556
O6 K3B O4 150.83(16) 3_565 1_556
O6 K3B O4 94.82(12) . 1_556
O6 K3B O4 46.71(12) 2_665 1_556
O4 K3B O4 106.9(2) 2_666 1_556
K1B K3B O4 68.1(2) 1_556 3_566
O6 K3B O4 94.82(12) 3_565 3_566
O6 K3B O4 46.71(12) . 3_566
O6 K3B O4 150.83(15) 2_665 3_566
O4 K3B O4 106.9(2) 2_666 3_566
O4 K3B O4 106.9(2) 1_556 3_566
K1B K3B O10B 179.999(6) 1_556 .
O6 K3B O10B 76.0(2) 3_565 .
O6 K3B O10B 76.0(2) . .
O6 K3B O10B 76.0(2) 2_665 .
O4 K3B O10B 111.9(2) 2_666 .
O4 K3B O10B 111.9(2) 1_556 .
O4 K3B O10B 111.9(2) 3_566 .
K1B K3B C5 81.6(2) 1_556 1_556
O6 K3B C5 130.35(14) 3_565 1_556
O6 K3B C5 111.70(14) . 1_556
O6 K3B C5 24.40(14) 2_665 1_556
O4 K3B C5 95.29(16) 2_666 1_556
O4 K3B C5 24.14(13) 1_556 1_556
O4 K3B C5 131.0(3) 3_566 1_556
O10B K3B C5 98.4(2) . 1_556
K1B K3B C5 81.6(2) 1_556 3_566
O6 K3B C5 111.70(14) 3_565 3_566
O6 K3B C5 24.39(14) . 3_566
O6 K3B C5 130.35(14) 2_665 3_566
O4 K3B C5 131.0(3) 2_666 3_566
O4 K3B C5 95.29(16) 1_556 3_566
O4 K3B C5 24.14(13) 3_566 3_566
O10B K3B C5 98.4(2) . 3_566
C5 K3B C5 117.90(10) 1_556 3_566
K1B K3B C5 81.6(2) 1_556 2_666
O6 K3B C5 24.39(14) 3_565 2_666
O6 K3B C5 130.35(14) . 2_666
O6 K3B C5 111.70(14) 2_665 2_666
O4 K3B C5 24.14(13) 2_666 2_666
O4 K3B C5 131.0(3) 1_556 2_666
O4 K3B C5 95.29(16) 3_566 2_666
O10B K3B C5 98.4(2) . 2_666
C5 K3B C5 117.90(11) 1_556 2_666
C5 K3B C5 117.90(10) 3_566 2_666
K1A O9A K3A 180.000(2) . .
K1B O10B K3B 180.000(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O1 2.150(4) .
Mn1 O3 2.154(4) .
Mn1 O7 2.179(4) .
Mn1 N1 2.247(5) .
Mn1 O6 2.253(4) .
Mn1 N3 2.261(5) .
Mn1 K1A 3.9218(9) .
Mn2 O5 2.148(4) .
Mn2 O2 2.158(4) .
Mn2 O4 2.180(4) .
Mn2 N2 2.241(5) .
Mn2 O8 2.252(4) .
Mn2 N4 2.258(5) .
Mn2 K1B 3.9209(9) .
N2 C2B 1.199(5) .
N2 C2A 1.221(6) .
O1 C3 1.253(7) .
O2 C3 1.248(7) .
O2 K1B 2.863(5) .
N3 C10 1.471(7) .
N3 H3 0.9000 .
N3 H3A 0.9000 .
O3 C8 1.269(7) .
O3 K1A 2.859(5) .
O4 C5 1.255(7) .
O4 K1B 2.833(6) .
O4 K3B 2.857(5) 1_554
N4 C9 1.477(7) .
N4 H4 0.9000 .
N4 H4A 0.9000 .
C3 C4 1.523(8) .
C3 K1B 3.426(6) .
O5 C8 1.250(7) 1_554
O6 C5 1.267(7) 3_566
O6 K3B 2.753(5) .
O6 K2A 2.919(6) .
O7 C6 1.264(7) .
O7 K1A 2.830(5) .
O7 K3A 2.865(5) 1_554
O8 C6 1.262(7) 3
O8 K3A 2.747(4) 1_554
O8 K2B 2.933(10) 1_554
C4 C10 1.523(8) 1_554
C4 H4B 0.9700 .
C4 H4C 0.9700 .
N1 C1A 1.189(5) .
N1 C1B 1.211(6) .
C5 O6 1.267(7) 2_664
C5 C10 1.531(8) 2_664
C5 K3B 3.065(6) 1_554
C5 K1B 3.437(8) .
C6 O8 1.262(7) 2
C6 C9 1.530(8) 2
C6 K3A 3.067(6) 1_554
C6 K1A 3.440(7) .
C7 C8 1.520(8) .
C7 C9 1.523(8) .
C7 H7 0.9700 .
C7 H7A 0.9700 .
C8 O5 1.250(7) 1_556
C8 K1A 3.425(6) .
Cr1A C2A 2.0659 2_556
Cr1A C2A 2.0659 1_456
Cr1A C2A 2.0659 3_566
Cr1A C1A 2.0718 .
Cr1A C1A 2.0718 3_455
Cr1A C1A 2.0718 2_565
Cr1B C2B 2.0643 .
Cr1B C2B 2.0643 3_665
Cr1B C2B 2.0644 2_655
Cr1B C1B 2.0663 1_655
Cr1B C1B 2.0663 3
Cr1B C1B 2.0663 2_665
C9 C6 1.530(8) 3
C9 H9 0.9800 .
C10 C4 1.523(8) 1_556
C10 C5 1.531(8) 3_566
C10 H10 0.9800 .
C2A Cr1A 2.0659 1_654
C1B Cr1B 2.0663 1_455
K1A K3A 2.102(13) 1_554
K1A O9A 2.66(3) .
K1A O7 2.830(5) 2
K1A O7 2.830(5) 3
K1A O3 2.859(5) 2
K1A O3 2.859(5) 3
K1A C6 3.440(7) 3
K1A C6 3.440(7) 2
K1A C8 3.425(6) 2
K1B K3B 2.067(16) 1_554
K1B O10B 2.76(3) .
K1B O4 2.833(6) 2_665
K1B O4 2.833(6) 3_565
K1B O2 2.863(5) 2_665
K1B O2 2.863(5) 3_565
K1B C5 3.437(8) 3_565
K1B C5 3.437(8) 2_665
K2B O9B 2.74(3) .
K2B O8 2.933(10) 2_556
K2B O8 2.933(10) 3_556
K2B O8 2.933(10) 1_556
K2A O10A 2.73(2) .
K2A O6 2.919(6) 3_565
K2A O6 2.919(6) 2_665
K3A K1A 2.102(13) 1_556
K3A O8 2.747(4) 2_556
K3A O8 2.747(4) 3_556
K3A O8 2.747(5) 1_556
K3A O7 2.865(5) 1_556
K3A O7 2.865(5) 2_556
K3A O7 2.865(5) 3_556
K3A O9A 3.06(3) .
K3A C6 3.066(6) 1_556
K3A C6 3.067(6) 3_556
K3A C6 3.067(6) 2_556
K3B K1B 2.067(16) 1_556
K3B O6 2.753(5) 3_565
K3B O6 2.753(5) 2_665
K3B O4 2.857(5) 2_666
K3B O4 2.857(5) 1_556
K3B O4 2.857(5) 3_566
K3B O10B 3.00(3) .
K3B C5 3.065(6) 1_556
K3B C5 3.065(6) 3_566
K3B C5 3.065(6) 2_666
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 -159.0(5) . .
O2 Mn2 N2 C2B 99(2) . .
O4 Mn2 N2 C2B 103.0(5) . .
O8 Mn2 N2 C2B -74.5(5) . .
N4 Mn2 N2 C2B -2.3(5) . .
K1B Mn2 N2 C2B 81.1(6) . .
O5 Mn2 N2 C2A 57.9(7) . .
O2 Mn2 N2 C2A -44(2) . .
O4 Mn2 N2 C2A -40.1(6) . .
O8 Mn2 N2 C2A 142.5(7) . .
N4 Mn2 N2 C2A -145.4(6) . .
K1B Mn2 N2 C2A -62.0(7) . .
O3 Mn1 O1 C3 106.8(5) . .
O7 Mn1 O1 C3 22.5(5) . .
N1 Mn1 O1 C3 -67.2(5) . .
O6 Mn1 O1 C3 -153.7(5) . .
N3 Mn1 O1 C3 -177.8(5) . .
K1A Mn1 O1 C3 67.4(5) . .
O5 Mn2 O2 C3 110.1(6) . .
O4 Mn2 O2 C3 -151.5(6) . .
N2 Mn2 O2 C3 -147.5(18) . .
O8 Mn2 O2 C3 26.0(6) . .
N4 Mn2 O2 C3 -45.8(6) . .
K1B Mn2 O2 C3 -127.9(7) . .
O5 Mn2 O2 K1B -122.0(3) . .
O4 Mn2 O2 K1B -23.5(3) . .
N2 Mn2 O2 K1B -20(2) . .
O8 Mn2 O2 K1B 153.9(3) . .
N4 Mn2 O2 K1B 82.1(3) . .
O1 Mn1 N3 C10 57.5(6) . .
O3 Mn1 N3 C10 132.2(4) . .
O7 Mn1 N3 C10 -143.3(3) . .
N1 Mn1 N3 C10 -53.7(4) . .
O6 Mn1 N3 C10 32.2(3) . .
K1A Mn1 N3 C10 177.5(4) . .
O1 Mn1 O3 C8 110.8(6) . .
O7 Mn1 O3 C8 -150.6(6) . .
N1 Mn1 O3 C8 -150.7(17) . .
O6 Mn1 O3 C8 26.7(6) . .
N3 Mn1 O3 C8 -45.0(6) . .
K1A Mn1 O3 C8 -126.6(6) . .
O1 Mn1 O3 K1A -122.6(3) . .
O7 Mn1 O3 K1A -24.0(2) . .
N1 Mn1 O3 K1A -24.1(19) . .
O6 Mn1 O3 K1A 153.3(2) . .
N3 Mn1 O3 K1A 81.5(2) . .
O5 Mn2 O4 C5 -92.6(8) . .
O2 Mn2 O4 C5 -177.1(8) . .
N2 Mn2 O4 C5 3.3(8) . .
O8 Mn2 O4 C5 33(2) . .
N4 Mn2 O4 C5 96.3(8) . .
K1B Mn2 O4 C5 159.1(9) . .
O5 Mn2 O4 K1B 108.4(3) . .
O2 Mn2 O4 K1B 23.8(3) . .
N2 Mn2 O4 K1B -155.8(3) . .
O8 Mn2 O4 K1B -125.7(19) . .
N4 Mn2 O4 K1B -62.8(3) . .
O5 Mn2 O4 K3B 67.9(3) . 1_554
O2 Mn2 O4 K3B -16.6(3) . 1_554
N2 Mn2 O4 K3B 163.8(3) . 1_554
O8 Mn2 O4 K3B -166.2(18) . 1_554
N4 Mn2 O4 K3B -103.2(3) . 1_554
K1B Mn2 O4 K3B -40.4(3) . 1_554
O5 Mn2 N4 C9 58.2(6) . .
O2 Mn2 N4 C9 132.2(4) . .
O4 Mn2 N4 C9 -143.0(3) . .
N2 Mn2 N4 C9 -53.4(4) . .
O8 Mn2 N4 C9 32.3(3) . .
K1B Mn2 N4 C9 177.7(4) . .
Mn2 O2 C3 O1 49.4(8) . .
K1B O2 C3 O1 -77.1(6) . .
Mn2 O2 C3 C4 -131.8(5) . .
K1B O2 C3 C4 101.7(5) . .
Mn2 O2 C3 K1B 126.5(6) . .
Mn1 O1 C3 O2 -138.7(5) . .
Mn1 O1 C3 C4 42.6(7) . .
Mn1 O1 C3 K1B 168.7(3) . .
O2 Mn2 O5 C8 108.1(5) . 1_554
O4 Mn2 O5 C8 23.3(5) . 1_554
N2 Mn2 O5 C8 -66.3(5) . 1_554
O8 Mn2 O5 C8 -152.6(5) . 1_554
N4 Mn2 O5 C8 -177.3(5) . 1_554
K1B Mn2 O5 C8 68.4(5) . 1_554
O1 Mn1 O6 C5 164.5(4) . 3_566
O3 Mn1 O6 C5 -111.2(4) . 3_566
O7 Mn1 O6 C5 35(2) . 3_566
N1 Mn1 O6 C5 68.5(4) . 3_566
N3 Mn1 O6 C5 -26.0(4) . 3_566
K1A Mn1 O6 C5 -82.8(4) . 3_566
O1 Mn1 O6 K3B -52.0(4) . .
O3 Mn1 O6 K3B 32.3(5) . .
O7 Mn1 O6 K3B 179(100) . .
N1 Mn1 O6 K3B -148.0(5) . .
N3 Mn1 O6 K3B 117.6(5) . .
K1A Mn1 O6 K3B 60.7(5) . .
O1 Mn1 O6 K2A -17.1(2) . .
O3 Mn1 O6 K2A 67.1(2) . .
O7 Mn1 O6 K2A -146.2(19) . .
N1 Mn1 O6 K2A -113.1(2) . .
N3 Mn1 O6 K2A 152.4(3) . .
K1A Mn1 O6 K2A 95.5(3) . .
O1 Mn1 O7 C6 -92.1(8) . .
O3 Mn1 O7 C6 -176.5(8) . .
N1 Mn1 O7 C6 3.5(8) . .
O6 Mn1 O7 C6 37(2) . .
N3 Mn1 O7 C6 96.7(8) . .
K1A Mn1 O7 C6 159.3(9) . .
O1 Mn1 O7 K1A 108.6(2) . .
O3 Mn1 O7 K1A 24.3(2) . .
N1 Mn1 O7 K1A -155.7(2) . .
O6 Mn1 O7 K1A -122.8(19) . .
N3 Mn1 O7 K1A -62.6(2) . .
O1 Mn1 O7 K3A 67.4(3) . 1_554
O3 Mn1 O7 K3A -17.0(3) . 1_554
N1 Mn1 O7 K3A 163.0(3) . 1_554
O6 Mn1 O7 K3A -164.0(19) . 1_554
N3 Mn1 O7 K3A -103.9(3) . 1_554
K1A Mn1 O7 K3A -41.3(3) . 1_554
O5 Mn2 O8 C6 165.1(4) . 3
O2 Mn2 O8 C6 -110.5(4) . 3
O4 Mn2 O8 C6 39(2) . 3
N2 Mn2 O8 C6 68.8(4) . 3
N4 Mn2 O8 C6 -25.6(4) . 3
K1B Mn2 O8 C6 -82.6(5) . 3
O5 Mn2 O8 K3A -51.2(4) . 1_554
O2 Mn2 O8 K3A 33.1(4) . 1_554
O4 Mn2 O8 K3A -177.6(17) . 1_554
N2 Mn2 O8 K3A -147.5(4) . 1_554
N4 Mn2 O8 K3A 118.1(4) . 1_554
K1B Mn2 O8 K3A 61.1(5) . 1_554
O5 Mn2 O8 K2B -16.7(3) . 1_554
O2 Mn2 O8 K2B 67.7(3) . 1_554
O4 Mn2 O8 K2B -143.1(18) . 1_554
N2 Mn2 O8 K2B -113.0(3) . 1_554
N4 Mn2 O8 K2B 152.6(3) . 1_554
K1B Mn2 O8 K2B 95.7(4) . 1_554
O2 C3 C4 C10 -4.3(7) . 1_554
O1 C3 C4 C10 174.6(5) . 1_554
K1B C3 C4 C10 56.2(6) . 1_554
O1 Mn1 N1 C1A -159.2(5) . .
O3 Mn1 N1 C1A 102.8(18) . .
O7 Mn1 N1 C1A 102.7(5) . .
O6 Mn1 N1 C1A -74.6(5) . .
N3 Mn1 N1 C1A -2.5(5) . .
K1A Mn1 N1 C1A 80.9(5) . .
O1 Mn1 N1 C1B 57.8(7) . .
O3 Mn1 N1 C1B -40(2) . .
O7 Mn1 N1 C1B -40.3(7) . .
O6 Mn1 N1 C1B 142.4(7) . .
N3 Mn1 N1 C1B -145.5(7) . .
K1A Mn1 N1 C1B -62.1(8) . .
Mn2 O4 C5 O6 130.5(6) . 2_664
K1B O4 C5 O6 -71.1(6) . 2_664
K3B O4 C5 O6 -33.4(6) 1_554 2_664
Mn2 O4 C5 C10 -48.0(10) . 2_664
K1B O4 C5 C10 110.5(5) . 2_664
K3B O4 C5 C10 148.2(5) 1_554 2_664
Mn2 O4 C5 K3B 163.8(7) . 1_554
K1B O4 C5 K3B -37.7(3) . 1_554
Mn2 O4 C5 K1B -158.4(9) . .
K3B O4 C5 K1B 37.7(3) 1_554 .
Mn1 O7 C6 O8 129.8(7) . 2
K1A O7 C6 O8 -71.5(6) . 2
K3A O7 C6 O8 -33.2(6) 1_554 2
Mn1 O7 C6 C9 -47.9(10) . 2
K1A O7 C6 C9 110.8(5) . 2
K3A O7 C6 C9 149.1(5) 1_554 2
Mn1 O7 C6 K3A 163.0(8) . 1_554
K1A O7 C6 K3A -38.3(3) . 1_554
Mn1 O7 C6 K1A -158.7(9) . .
K3A O7 C6 K1A 38.3(3) 1_554 .
Mn1 O3 C8 O5 48.2(8) . 1_556
K1A O3 C8 O5 -77.2(6) . 1_556
Mn1 O3 C8 C7 -131.9(5) . .
K1A O3 C8 C7 102.8(5) . .
Mn1 O3 C8 K1A 125.4(6) . .
C9 C7 C8 O5 174.4(5) . 1_556
C9 C7 C8 O3 -5.6(7) . .
C9 C7 C8 K1A 55.0(6) . .
C2A N2 C2B Cr1B 73(4) . .
Mn2 N2 C2B Cr1B -87(4) . .
C2B Cr1B C2B N2 -26(4) 3_665 .
C2B Cr1B C2B N2 -115(4) 2_655 .
C1B Cr1B C2B N2 -178(4) 1_655 .
C1B Cr1B C2B N2 153(4) 3 .
C1B Cr1B C2B N2 65(4) 2_665 .
C1B N1 C1A Cr1A 81(5) . .
Mn1 N1 C1A Cr1A -79(5) . .
C2A Cr1A C1A N1 57(5) 2_556 .
C2A Cr1A C1A N1 -132(5) 1_456 .
C2A Cr1A C1A N1 146(5) 3_566 .
C1A Cr1A C1A N1 -34(5) 3_455 .
C1A Cr1A C1A N1 -123(5) 2_565 .
Mn2 N4 C9 C7 -163.7(4) . .
Mn2 N4 C9 C6 -36.5(5) . 3
C8 C7 C9 N4 74.9(6) . .
C8 C7 C9 C6 -51.1(6) . 3
Mn1 N3 C10 C4 -163.8(4) . 1_556
Mn1 N3 C10 C5 -36.1(5) . 3_566
C2B N2 C2A Cr1A -48(4) . 1_654
Mn2 N2 C2A Cr1A 105(4) . 1_654
C1A N1 C1B Cr1B -51(4) . 1_455
Mn1 N1 C1B Cr1B 102(4) . 1_455
C6 O7 K1A K3A 64.4(4) . 1_554
Mn1 O7 K1A K3A -127.13(17) . 1_554
C6 O7 K1A O9A -115.6(4) . .
Mn1 O7 K1A O9A 52.87(17) . .
K3A O7 K1A O9A 179.999(3) 1_554 .
C6 O7 K1A O7 6.0(5) . 2
Mn1 O7 K1A O7 174.4(2) . 2
K3A O7 K1A O7 -58.4(2) 1_554 2
C6 O7 K1A O7 122.8(3) . 3
Mn1 O7 K1A O7 -68.7(3) . 3
K3A O7 K1A O7 58.4(2) 1_554 3
C6 O7 K1A O3 -40.3(4) . 2
Mn1 O7 K1A O3 128.1(2) . 2
K3A O7 K1A O3 -104.74(15) 1_554 2
C6 O7 K1A O3 171.1(4) . .
Mn1 O7 K1A O3 -20.45(19) . .
K3A O7 K1A O3 106.68(15) 1_554 .
C6 O7 K1A O3 71.4(6) . 3
Mn1 O7 K1A O3 -120.2(4) . 3
K3A O7 K1A O3 7.0(4) 1_554 3
C6 O7 K1A C6 124.9(5) . 3
Mn1 O7 K1A C6 -66.6(2) . 3
K3A O7 K1A C6 60.51(15) 1_554 3
Mn1 O7 K1A C6 168.5(5) . .
K3A O7 K1A C6 -64.4(4) 1_554 .
C6 O7 K1A C6 25.4(4) . 2
Mn1 O7 K1A C6 -166.12(19) . 2
K3A O7 K1A C6 -39.0(2) 1_554 2
C6 O7 K1A C8 -62.8(4) . 2
Mn1 O7 K1A C8 105.7(2) . 2
K3A O7 K1A C8 -127.21(14) 1_554 2
C8 O3 K1A K3A -131.8(3) . 1_554
Mn1 O3 K1A K3A 84.55(14) . 1_554
C8 O3 K1A O9A 48.2(3) . .
Mn1 O3 K1A O9A -95.45(14) . .
C8 O3 K1A O7 -138.3(4) . 2
Mn1 O3 K1A O7 78.0(5) . 2
C8 O3 K1A O7 164.3(4) . .
Mn1 O3 K1A O7 20.7(2) . .
C8 O3 K1A O7 -66.8(4) . 3
Mn1 O3 K1A O7 149.6(2) . 3
C8 O3 K1A O3 131.3(4) . 2
Mn1 O3 K1A O3 -12.4(4) . 2
C8 O3 K1A O3 -34.9(5) . 3
Mn1 O3 K1A O3 -178.5(3) . 3
C8 O3 K1A C6 -83.7(4) . 3
Mn1 O3 K1A C6 132.7(2) . 3
C8 O3 K1A C6 167.5(4) . .
Mn1 O3 K1A C6 23.8(2) . .
C8 O3 K1A C6 -97.2(5) . 2
Mn1 O3 K1A C6 119.2(4) . 2
C8 O3 K1A C8 119.2(4) . 2
Mn1 O3 K1A C8 -24.4(3) . 2
O7 C6 K1A K3A -106.8(4) . 1_554
O8 C6 K1A K3A 20.6(3) 2 1_554
C9 C6 K1A K3A 151.4(4) 2 1_554
O7 C6 K1A O9A 73.2(4) . .
O8 C6 K1A O9A -159.4(3) 2 .
C9 C6 K1A O9A -28.6(4) 2 .
K3A C6 K1A O9A 180.000(4) 1_554 .
O7 C6 K1A O7 -174.3(5) . 2
O8 C6 K1A O7 -46.9(4) 2 2
C9 C6 K1A O7 83.8(4) 2 2
K3A C6 K1A O7 -67.52(17) 1_554 2
O8 C6 K1A O7 127.4(6) 2 .
C9 C6 K1A O7 -101.8(6) 2 .
K3A C6 K1A O7 106.8(4) 1_554 .
O7 C6 K1A O7 -64.9(3) . 3
O8 C6 K1A O7 62.5(4) 2 3
C9 C6 K1A O7 -166.7(4) 2 3
K3A C6 K1A O7 41.9(2) 1_554 3
O7 C6 K1A O3 130.7(5) . 2
O8 C6 K1A O3 -102.0(4) 2 2
C9 C6 K1A O3 28.8(4) 2 2
K3A C6 K1A O3 -122.54(17) 1_554 2
O7 C6 K1A O3 -7.9(4) . .
O8 C6 K1A O3 119.4(4) 2 .
C9 C6 K1A O3 -109.8(4) 2 .
K3A C6 K1A O3 98.86(17) 1_554 .
O7 C6 K1A O3 -146.9(6) . 3
O8 C6 K1A O3 -19.5(6) 2 3
C9 C6 K1A O3 111.3(6) 2 3
K3A C6 K1A O3 -40.1(4) 1_554 3
O7 C6 K1A C6 -56.2(5) . 3
O8 C6 K1A C6 71.2(3) 2 3
C9 C6 K1A C6 -158.0(4) 2 3
K3A C6 K1A C6 50.64(15) 1_554 3
O7 C6 K1A C6 -157.4(4) . 2
O8 C6 K1A C6 -30.1(4) 2 2
C9 C6 K1A C6 100.7(5) 2 2
K3A C6 K1A C6 -50.64(15) 1_554 2
O7 C6 K1A C8 103.8(4) . 2
O8 C6 K1A C8 -128.8(4) 2 2
C9 C6 K1A C8 2.0(4) 2 2
K3A C6 K1A C8 -149.35(16) 1_554 2
C5 O4 K1B K3B 64.5(4) . 1_554
Mn2 O4 K1B K3B -127.08(16) . 1_554
C5 O4 K1B O10B -115.5(4) . .
Mn2 O4 K1B O10B 52.92(16) . .
K3B O4 K1B O10B 179.999(4) 1_554 .
C5 O4 K1B O4 6.0(6) . 2_665
Mn2 O4 K1B O4 174.4(3) . 2_665
K3B O4 K1B O4 -58.5(3) 1_554 2_665
C5 O4 K1B O4 123.1(4) . 3_565
Mn2 O4 K1B O4 -68.5(4) . 3_565
K3B O4 K1B O4 58.5(3) 1_554 3_565
C5 O4 K1B O2 171.6(4) . .
Mn2 O4 K1B O2 -20.1(2) . .
K3B O4 K1B O2 107.02(18) 1_554 .
C5 O4 K1B O2 -40.7(4) . 2_665
Mn2 O4 K1B O2 127.7(2) . 2_665
K3B O4 K1B O2 -105.21(18) 1_554 2_665
C5 O4 K1B O2 71.3(6) . 3_565
Mn2 O4 K1B O2 -120.4(5) . 3_565
K3B O4 K1B O2 6.7(5) 1_554 3_565
C5 O4 K1B C5 125.1(5) . 3_565
Mn2 O4 K1B C5 -66.5(3) . 3_565
K3B O4 K1B C5 60.62(19) 1_554 3_565
Mn2 O4 K1B C5 168.4(5) . .
K3B O4 K1B C5 -64.5(4) 1_554 .
C5 O4 K1B C5 25.3(5) . 2_665
Mn2 O4 K1B C5 -166.4(2) . 2_665
K3B O4 K1B C5 -39.3(3) 1_554 2_665
C5 O4 K1B C3 176.8(4) . .
Mn2 O4 K1B C3 -14.8(3) . .
K3B O4 K1B C3 112.26(19) 1_554 .
C3 O2 K1B K3B -131.2(4) . 1_554
Mn2 O2 K1B K3B 84.05(15) . 1_554
C3 O2 K1B O10B 48.8(4) . .
Mn2 O2 K1B O10B -95.95(15) . .
C3 O2 K1B O4 -137.5(4) . 2_665
Mn2 O2 K1B O4 77.7(5) . 2_665
C3 O2 K1B O4 165.0(4) . .
Mn2 O2 K1B O4 20.2(2) . .
C3 O2 K1B O4 -66.3(4) . 3_565
Mn2 O2 K1B O4 148.9(2) . 3_565
C3 O2 K1B O2 131.1(5) . 2_665
Mn2 O2 K1B O2 -13.7(6) . 2_665
C3 O2 K1B O2 -33.5(7) . 3_565
Mn2 O2 K1B O2 -178.2(4) . 3_565
C3 O2 K1B C5 -83.1(4) . 3_565
Mn2 O2 K1B C5 132.1(2) . 3_565
C3 O2 K1B C5 168.0(4) . .
Mn2 O2 K1B C5 23.2(3) . .
C3 O2 K1B C5 -95.9(7) . 2_665
Mn2 O2 K1B C5 119.3(5) . 2_665
Mn2 O2 K1B C3 -144.8(5) . .
O4 C5 K1B K3B -106.8(4) . 1_554
O6 C5 K1B K3B 20.8(3) 2_664 1_554
C10 C5 K1B K3B 150.7(4) 2_664 1_554
O4 C5 K1B O10B 73.2(4) . .
O6 C5 K1B O10B -159.2(3) 2_664 .
C10 C5 K1B O10B -29.3(4) 2_664 .
K3B C5 K1B O10B 179.999(4) 1_554 .
O4 C5 K1B O4 -174.3(5) . 2_665
O6 C5 K1B O4 -46.7(4) 2_664 2_665
C10 C5 K1B O4 83.1(5) 2_664 2_665
K3B C5 K1B O4 -67.5(2) 1_554 2_665
O6 C5 K1B O4 127.6(6) 2_664 .
C10 C5 K1B O4 -102.6(6) 2_664 .
K3B C5 K1B O4 106.8(4) 1_554 .
O4 C5 K1B O4 -64.6(3) . 3_565
O6 C5 K1B O4 63.0(4) 2_664 3_565
C10 C5 K1B O4 -167.2(4) 2_664 3_565
K3B C5 K1B O4 42.2(3) 1_554 3_565
O4 C5 K1B O2 -7.5(4) . .
O6 C5 K1B O2 120.1(4) 2_664 .
C10 C5 K1B O2 -110.1(4) 2_664 .
K3B C5 K1B O2 99.2(2) 1_554 .
O4 C5 K1B O2 130.4(5) . 2_665
O6 C5 K1B O2 -102.0(4) 2_664 2_665
C10 C5 K1B O2 27.8(4) 2_664 2_665
K3B C5 K1B O2 -122.82(19) 1_554 2_665
O4 C5 K1B O2 -147.5(8) . 3_565
O6 C5 K1B O2 -19.9(7) 2_664 3_565
C10 C5 K1B O2 109.9(7) 2_664 3_565
K3B C5 K1B O2 -40.7(6) 1_554 3_565
O4 C5 K1B C5 -56.0(4) . 3_565
O6 C5 K1B C5 71.6(3) 2_664 3_565
C10 C5 K1B C5 -158.5(4) 2_664 3_565
K3B C5 K1B C5 50.80(19) 1_554 3_565
O4 C5 K1B C5 -157.6(5) . 2_665
O6 C5 K1B C5 -30.0(4) 2_664 2_665
C10 C5 K1B C5 99.9(5) 2_664 2_665
K3B C5 K1B C5 -50.80(19) 1_554 2_665
O4 C5 K1B C3 -3.3(4) . .
O6 C5 K1B C3 124.4(4) 2_664 .
C10 C5 K1B C3 -105.8(4) 2_664 .
K3B C5 K1B C3 103.5(3) 1_554 .
O2 C3 K1B K3B 52.0(4) . 1_554
O1 C3 K1B K3B 176.1(3) . 1_554
C4 C3 K1B K3B -56.2(4) . 1_554
O2 C3 K1B O10B -128.0(4) . .
O1 C3 K1B O10B -3.9(3) . .
C4 C3 K1B O10B 123.8(4) . .
O2 C3 K1B O4 127(2) . 2_665
O1 C3 K1B O4 -109.0(19) . 2_665
C4 C3 K1B O4 19(2) . 2_665
O2 C3 K1B O4 -13.3(4) . .
O1 C3 K1B O4 110.8(4) . .
C4 C3 K1B O4 -121.5(4) . .
O2 C3 K1B O4 103.4(5) . 3_565
O1 C3 K1B O4 -132.4(4) . 3_565
C4 C3 K1B O4 -4.7(4) . 3_565
O1 C3 K1B O2 124.2(6) . .
C4 C3 K1B O2 -108.1(6) . .
O2 C3 K1B O2 -60.9(5) . 2_665
O1 C3 K1B O2 63.3(6) . 2_665
C4 C3 K1B O2 -169.0(5) . 2_665
O2 C3 K1B O2 150.6(6) . 3_565
O1 C3 K1B O2 -85.2(4) . 3_565
C4 C3 K1B O2 42.5(5) . 3_565
O2 C3 K1B C5 80.4(4) . 3_565
O1 C3 K1B C5 -155.5(4) . 3_565
C4 C3 K1B C5 -27.8(4) . 3_565
O2 C3 K1B C5 -12.2(4) . .
O1 C3 K1B C5 112.0(4) . .
C4 C3 K1B C5 -120.3(4) . .
O2 C3 K1B C5 117.5(8) . 2_665
O1 C3 K1B C5 -118.3(7) . 2_665
C4 C3 K1B C5 9.4(9) . 2_665
C5 O6 K2A O10A -150.4(4) 3_566 .
Mn1 O6 K2A O10A 31.4(2) . .
K3B O6 K2A O10A 180.000(1) . .
C5 O6 K2A O6 -25.5(5) 3_566 3_565
Mn1 O6 K2A O6 156.3(2) . 3_565
K3B O6 K2A O6 -55.1(2) . 3_565
C5 O6 K2A O6 84.6(4) 3_566 2_665
Mn1 O6 K2A O6 -93.6(4) . 2_665
K3B O6 K2A O6 55.1(2) . 2_665
C5 O6 K3B K1B 23.6(3) 3_566 1_556
Mn1 O6 K3B K1B -124.3(4) . 1_556
K2A O6 K3B K1B 180.0 . 1_556
C5 O6 K3B O6 -89.2(5) 3_566 3_565
Mn1 O6 K3B O6 122.9(2) . 3_565
K2A O6 K3B O6 67.2(3) . 3_565
C5 O6 K3B O6 136.4(4) 3_566 2_665
Mn1 O6 K3B O6 -11.5(7) . 2_665
K2A O6 K3B O6 -67.2(3) . 2_665
C5 O6 K3B O4 -46.4(8) 3_566 2_666
Mn1 O6 K3B O4 165.7(5) . 2_666
K2A O6 K3B O4 110.0(7) . 2_666
C5 O6 K3B O4 92.2(4) 3_566 1_556
Mn1 O6 K3B O4 -55.7(6) . 1_556
K2A O6 K3B O4 -111.4(2) . 1_556
C5 O6 K3B O4 -16.6(3) 3_566 3_566
Mn1 O6 K3B O4 -164.5(5) . 3_566
K2A O6 K3B O4 139.82(16) . 3_566
C5 O6 K3B O10B -156.4(3) 3_566 .
Mn1 O6 K3B O10B 55.7(4) . .
K2A O6 K3B O10B 0.000(1) . .
C5 O6 K3B C5 110.0(4) 3_566 1_556
Mn1 O6 K3B C5 -37.9(6) . 1_556
K2A O6 K3B C5 -93.6(3) . 1_556
Mn1 O6 K3B C5 -147.9(6) . 3_566
K2A O6 K3B C5 156.4(3) . 3_566
C5 O6 K3B C5 -67.2(5) 3_566 2_666
Mn1 O6 K3B C5 144.9(3) . 2_666
K2A O6 K3B C5 89.2(4) . 2_666
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) 2 .
O3 K1A O9A K3A 0(100) . .
O3 K1A O9A K3A 0(100) 3 .
C6 K1A O9A K3A 0(100) 3 .
C6 K1A O9A K3A 0(100) . .
C6 K1A O9A K3A 0(100) 2 .
C8 K1A O9A K3A 0(100) 2 .
K1A K3A O9A K1A 0(100) 1_556 .
O8 K3A O9A K1A 0(100) 2_556 .
O8 K3A O9A K1A 0(100) 3_556 .
O8 K3A O9A K1A 0(100) 1_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) 1_556 .
C6 K3A O9A K1A 0(100) 3_556 .
C6 K3A O9A K1A 0(100) 2_556 .
K3B K1B O10B K3B 0(100) 1_554 .
O4 K1B O10B K3B -173(100) 2_665 .
O4 K1B O10B K3B -53(100) . .
O4 K1B O10B K3B 67(100) 3_565 .
O2 K1B O10B K3B 6(100) . .
O2 K1B O10B K3B -114(100) 2_665 .
O2 K1B O10B K3B 126(100) 3_565 .
C5 K1B O10B K3B 47(100) 3_565 .
C5 K1B O10B K3B -73(100) . .
C5 K1B O10B K3B 167(100) 2_665 .
C3 K1B O10B K3B 22(100) . .
K1B K3B O10B K1B 0(100) 1_556 .
O6 K3B O10B K1B -157(100) 3_565 .
O6 K3B O10B K1B -37(100) . .
O6 K3B O10B K1B 83(100) 2_665 .
O4 K3B O10B K1B 173(100) 2_666 .
O4 K3B O10B K1B 53(100) 1_556 .
O4 K3B O10B K1B -67(100) 3_566 .
C5 K3B O10B K1B 73(100) 1_556 .
C5 K3B O10B K1B -47(100) 3_566 .
C5 K3B O10B K1B -167(100) 2_666 .
