#------------------------------------------------------------------------------
#$Date: 2016-02-04 03:05:54 +0200 (Thu, 04 Feb 2016) $
#$Revision: 175631 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/47/4344776.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_4344776
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                   13.0899(7)
_cell_length_b                   13.0899(7)
_cell_length_c                   7.8212(4)
_cell_measurement_reflns_used    6713
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      28.86
_cell_measurement_theta_min      2.60
_cell_volume                     1160.58(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      93(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.949
_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    0.0274
_diffrn_reflns_limit_h_max       16
_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            6817
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.87
_diffrn_reflns_theta_min         2.60
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.180
_exptl_absorpt_correction_T_max  0.4760
_exptl_absorpt_correction_T_min  0.3107
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.114
_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         0.780
_refine_diff_density_min         -1.444
_refine_diff_density_rms         0.138
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.06(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.318
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     231
_refine_ls_number_reflns         3282
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.318
_refine_ls_R_factor_all          0.0428
_refine_ls_R_factor_gt           0.0427
_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)+(0.0066P)²+6.0487P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1120
_refine_ls_wR_factor_ref         0.1120
_reflns_number_gt                3270
_reflns_number_total             3282
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5b02399_si_001.cif
_cod_data_source_block           Mn6CrAspartate93K
_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               4344776
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) 0.30808(8) 0.3635(3) 0.01003(19) Uani 1 1 d . . .
Mn2 Mn 0.31433(8) 0.35865(8) -0.1365(2) 0.01034(19) Uani 1 1 d . . .
N2 N 0.4579(4) 0.3153(4) -0.1739(7) 0.0148(10) Uani 1 1 d . . .
O1 O 0.1237(4) 0.4099(4) 0.1498(6) 0.0183(9) Uani 1 1 d . . .
O2 O 0.1872(4) 0.4171(4) -0.1138(6) 0.0134(8) Uani 1 1 d . . .
N3 N -0.0216(4) 0.2663(4) 0.6443(6) 0.0128(9) Uani 1 1 d . . .
H3 H -0.0927 0.2011 0.6565 0.015 Uiso 1 1 calc R . .
H3A H 0.0329 0.2528 0.6925 0.015 Uiso 1 1 calc R . .
O3 O 0.1460(4) 0.2499(4) 0.3848(6) 0.0129(8) Uani 1 1 d . . .
O4 O 0.4225(3) 0.5247(3) -0.2695(6) 0.0143(8) Uani 1 1 d . . .
N4 N 0.3552(4) 0.4004(4) 0.1440(7) 0.0131(9) Uani 1 1 d . . .
H4 H 0.4261 0.4658 0.1561 0.016 Uiso 1 1 calc R . .
H4A H 0.3005 0.4136 0.1923 0.016 Uiso 1 1 calc R . .
C3 C 0.1077(5) 0.3997(4) -0.0091(7) 0.0098(10) Uani 1 1 d . . .
O5 O 0.2095(4) 0.2572(4) -0.3501(6) 0.0179(9) Uani 1 1 d . . .
O6 O 0.1167(4) 0.4786(3) 0.5085(6) 0.0146(8) Uani 1 1 d . . .
O7 O -0.0888(3) 0.1421(3) 0.2303(6) 0.0151(8) Uani 1 1 d . . .
O8 O 0.2166(4) 0.1878(3) 0.0079(6) 0.0146(8) Uani 1 1 d . . .
C4 C -0.0136(5) 0.3667(5) -0.0763(8) 0.0122(10) Uani 1 1 d . . .
H4B H -0.0360 0.4216 -0.0304 0.015 Uiso 1 1 calc R . .
H4C H -0.0701 0.2887 -0.0347 0.015 Uiso 1 1 calc R . .
N1 N -0.1249(4) 0.3513(4) 0.3269(7) 0.0145(10) Uani 1 1 d . . .
C5 C 0.5167(5) 0.5900(4) -0.3490(8) 0.0114(10) Uani 1 1 d . . .
C6 C -0.1835(5) 0.0761(4) 0.1507(8) 0.0117(10) Uani 1 1 d . . .
C7 C 0.3473(5) 0.3007(5) 0.4229(8) 0.0130(10) Uani 1 1 d . . .
H7 H 0.3704 0.2465 0.4693 0.016 Uiso 1 1 calc R . .
H7A H 0.4033 0.3790 0.4639 0.016 Uiso 1 1 calc R . .
C8 C 0.2257(5) 0.2670(4) 0.4914(8) 0.0099(10) Uani 1 1 d . . .
Cr1A Cr -0.3333 0.3333 0.5745 0.0067(5) 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 0.3555(5) 0.2999(5) 0.2288(8) 0.0120(11) Uani 1 1 d . . .
H9 H 0.4314 0.3058 0.2018 0.014 Uiso 1 1 calc R . .
C10 C -0.0213(5) 0.3671(5) 0.7291(8) 0.0118(11) Uani 1 1 d . . .
H10 H -0.0973 0.3610 0.7022 0.014 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 0.3549(10) 0.0317(14) Uani 0.50 3 d SP . 1
K1B K 0.3333 0.6667 -0.1467(13) 0.045(2) Uani 0.50 3 d SP . 2
K2B K 0.0000 0.0000 0.854(2) 0.081(4) Uani 0.50 3 d SP . 2
K2A K 0.3333 0.6667 0.3573(12) 0.053(2) Uani 0.50 3 d SP . 1
K3A K 0.0000 0.0000 1.0869(10) 0.0342(14) Uani 0.50 3 d SP . 1
K3B K 0.3333 0.6667 0.5872(11) 0.0368(15) Uani 0.50 3 d SP . 2
O9A O 0.0000 0.0000 0.703(4) 0.102(14) Uani 0.50 3 d SP A 1
O9B O 0.0000 0.0000 0.5056(19) 0.016(3) Uani 0.50 3 d SP B 2
O10B O 0.3333 0.6667 0.209(3) 0.088(11) Uani 0.50 3 d SP C 2
O10A O 0.3333 0.6667 0.006(2) 0.017(3) 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 85.14(17) . .
O1 Mn1 O7 98.14(17) . .
O3 Mn1 O7 85.08(16) . .
O1 Mn1 N1 95.70(18) . .
O3 Mn1 N1 174.11(19) . .
O7 Mn1 N1 89.03(17) . .
O1 Mn1 O6 84.67(16) . .
O3 Mn1 O6 99.00(16) . .
O7 Mn1 O6 175.26(16) . .
N1 Mn1 O6 86.89(17) . .
O1 Mn1 N3 154.86(18) . .
O3 Mn1 N3 88.29(17) . .
O7 Mn1 N3 105.44(17) . .
N1 Mn1 N3 93.31(18) . .
O6 Mn1 N3 72.42(16) . .
O1 Mn1 K1A 108.59(16) . .
O3 Mn1 K1A 45.56(13) . .
O7 Mn1 K1A 44.56(13) . .
N1 Mn1 K1A 129.00(13) . .
O6 Mn1 K1A 138.06(14) . .
N3 Mn1 K1A 83.22(16) . .
O5 Mn2 O2 85.18(17) . .
O5 Mn2 O4 98.11(17) . .
O2 Mn2 O4 85.25(16) . .
O5 Mn2 N2 95.69(18) . .
O2 Mn2 N2 174.16(19) . .
O4 Mn2 N2 88.90(17) . .
O5 Mn2 O8 84.59(16) . .
O2 Mn2 O8 98.92(16) . .
O4 Mn2 O8 175.24(16) . .
N2 Mn2 O8 86.92(17) . .
O5 Mn2 N4 154.87(17) . .
O2 Mn2 N4 88.04(17) . .
O4 Mn2 N4 105.41(17) . .
N2 Mn2 N4 93.50(18) . .
O8 Mn2 N4 72.60(16) . .
O5 Mn2 K1B 108.24(17) . .
O2 Mn2 K1B 45.55(13) . .
O4 Mn2 K1B 44.52(14) . .
N2 Mn2 K1B 129.02(13) . .
O8 Mn2 K1B 138.27(15) . .
N4 Mn2 K1B 83.42(19) . .
C2B N2 C2A 75.6(3) . .
C2B N2 Mn2 133.1(4) . .
C2A N2 Mn2 146.4(4) . .
C3 O1 Mn1 133.1(4) . .
C3 O2 Mn2 135.0(4) . .
C3 O2 K1B 106.7(4) . .
Mn2 O2 K1B 101.78(17) . .
C10 N3 Mn1 109.0(3) . .
C10 N3 H3 109.9 . .
Mn1 N3 H3 109.9 . .
C10 N3 H3A 109.9 . .
Mn1 N3 H3A 109.9 . .
H3 N3 H3A 108.3 . .
C8 O3 Mn1 134.7(4) . .
C8 O3 K1A 106.1(4) . .
Mn1 O3 K1A 101.90(17) . .
C5 O4 Mn2 147.4(4) . .
C5 O4 K1B 108.0(3) . .
Mn2 O4 K1B 102.64(19) . .
C5 O4 K3B 86.8(3) . 1_554
Mn2 O4 K3B 124.13(17) . 1_554
K1B O4 K3B 42.9(3) . 1_554
C9 N4 Mn2 109.1(3) . .
C9 N4 H4 109.9 . .
Mn2 N4 H4 109.9 . .
C9 N4 H4A 109.9 . .
Mn2 N4 H4A 109.9 . .
H4 N4 H4A 108.3 . .
O2 C3 O1 123.2(5) . .
O2 C3 C4 118.8(5) . .
O1 C3 C4 117.9(5) . .
O2 C3 K1B 52.8(3) . .
O1 C3 K1B 100.9(4) . .
C4 C3 K1B 115.3(3) . .
C8 O5 Mn2 133.1(4) 1_554 .
C5 O6 Mn1 116.6(3) 3_566 .
C5 O6 K3B 92.6(3) 3_566 .
Mn1 O6 K3B 145.6(2) . .
C5 O6 K2A 125.8(4) 3_566 .
Mn1 O6 K2A 117.6(2) . .
K3B O6 K2A 36.9(2) . .
C6 O7 Mn1 147.4(4) . .
C6 O7 K1A 107.9(3) . .
Mn1 O7 K1A 102.59(18) . .
C6 O7 K3A 86.7(3) . 1_554
Mn1 O7 K3A 124.30(17) . 1_554
K1A O7 K3A 43.3(2) . 1_554
C6 O8 Mn2 116.3(3) 3 .
C6 O8 K3A 92.6(3) 3 1_554
Mn2 O8 K3A 145.7(2) . 1_554
C6 O8 K2B 126.3(4) 3 1_554
Mn2 O8 K2B 117.4(3) . 1_554
K3A O8 K2B 37.3(3) 1_554 1_554
C3 C4 C10 114.0(4) . 1_554
C3 C4 H4B 108.8 . .
C10 C4 H4B 108.8 1_554 .
C3 C4 H4C 108.8 . .
C10 C4 H4C 108.8 1_554 .
H4B C4 H4C 107.6 . .
C1A N1 C1B 75.1(3) . .
C1A N1 Mn1 134.0(4) . .
C1B N1 Mn1 146.0(4) . .
O4 C5 O6 124.1(5) . 2_664
O4 C5 C10 118.3(5) . 2_664
O6 C5 C10 117.6(5) 2_664 2_664
O4 C5 K3B 69.0(3) . 1_554
O6 C5 K3B 63.0(3) 2_664 1_554
C10 C5 K3B 150.8(4) 2_664 1_554
O4 C5 K1B 51.5(3) . .
O6 C5 K1B 97.4(3) 2_664 .
C10 C5 K1B 122.7(4) 2_664 .
K3B C5 K1B 36.9(2) 1_554 .
O7 C6 O8 123.8(5) . 2
O7 C6 C9 118.2(5) . 2
O8 C6 C9 118.0(5) 2 2
O7 C6 K3A 69.0(3) . 1_554
O8 C6 K3A 63.0(3) 2 1_554
C9 C6 K3A 151.4(4) 2 1_554
O7 C6 K1A 51.5(3) . .
O8 C6 K1A 97.7(3) 2 .
C9 C6 K1A 122.9(4) 2 .
K3A C6 K1A 37.18(19) 1_554 .
C8 C7 C9 114.7(5) . .
C8 C7 H7 108.6 . .
C9 C7 H7 108.6 . .
C8 C7 H7A 108.6 . .
C9 C7 H7A 108.6 . .
H7 C7 H7A 107.6 . .
O5 C8 O3 123.5(5) 1_556 .
O5 C8 C7 118.5(5) 1_556 .
O3 C8 C7 118.0(5) . .
O5 C8 K1A 100.9(3) 1_556 .
O3 C8 K1A 53.2(3) . .
C7 C8 K1A 115.4(3) . .
C2A Cr1A C2A 88.784(4) 2_556 1_456
C2A Cr1A C2A 88.786(3) 2_556 3_566
C2A Cr1A C2A 88.786(3) 1_456 3_566
C2A Cr1A C1A 91.595(4) 2_556 .
C2A Cr1A C1A 179.6 1_456 .
C2A Cr1A C1A 91.166(3) 3_566 .
C2A Cr1A C1A 91.166(4) 2_556 3_455
C2A Cr1A C1A 91.595(3) 1_456 3_455
C2A Cr1A C1A 179.6 3_566 3_455
C1A Cr1A C1A 88.453(3) . 3_455
C2A Cr1A C1A 179.6 2_556 2_565
C2A Cr1A C1A 91.168(3) 1_456 2_565
C2A Cr1A C1A 91.593(3) 3_566 2_565
C1A Cr1A C1A 88.454(3) . 2_565
C1A Cr1A C1A 88.455(3) 3_455 2_565
C2B Cr1B C2B 88.964(3) . 2_655
C2B Cr1B C2B 88.964(3) . 3_665
C2B Cr1B C2B 88.962(3) 2_655 3_665
C2B Cr1B C1B 90.832(3) . 3
C2B Cr1B C1B 91.430(3) 2_655 3
C2B Cr1B C1B 179.6 3_665 3
C2B Cr1B C1B 179.6 . 1_655
C2B Cr1B C1B 90.831(4) 2_655 1_655
C2B Cr1B C1B 91.429(4) 3_665 1_655
C1B Cr1B C1B 88.776(3) 3 1_655
C2B Cr1B C1B 91.428(3) . 2_665
C2B Cr1B C1B 179.6 2_655 2_665
C2B Cr1B C1B 90.833(3) 3_665 2_665
C1B Cr1B C1B 88.776(4) 3 2_665
C1B Cr1B C1B 88.778(4) 1_655 2_665
N2 C2B Cr1B 176.0(2) . .
N1 C1A Cr1A 176.7(2) . .
N4 C9 C7 114.2(5) . .
N4 C9 C6 109.9(4) . 3
C7 C9 C6 112.2(5) . 3
N4 C9 H9 106.7 . .
C7 C9 H9 106.7 . .
C6 C9 H9 106.7 3 .
N3 C10 C4 114.6(5) . 1_556
N3 C10 C5 110.4(4) . 3_566
C4 C10 C5 112.4(5) 1_556 3_566
N3 C10 H10 106.3 . .
C4 C10 H10 106.3 1_556 .
C5 C10 H10 106.3 3_566 .
N2 C2A Cr1A 176.8(2) . 1_654
N1 C1B Cr1B 176.6(2) . 1_455
K3A K1A O9A 179.999(2) 1_554 .
K3A K1A O7 69.75(17) 1_554 3
O9A K1A O7 110.25(17) . 3
K3A K1A O7 69.75(17) 1_554 .
O9A K1A O7 110.25(17) . .
O7 K1A O7 108.68(18) 3 .
K3A K1A O7 69.75(17) 1_554 2
O9A K1A O7 110.25(17) . 2
O7 K1A O7 108.68(18) 3 2
O7 K1A O7 108.68(18) . 2
K3A K1A O3 94.70(17) 1_554 .
O9A K1A O3 85.30(17) . .
O7 K1A O3 65.78(12) 3 .
O7 K1A O3 62.12(11) . .
O7 K1A O3 164.3(3) 2 .
K3A K1A O3 94.69(17) 1_554 3
O9A K1A O3 85.30(17) . 3
O7 K1A O3 62.12(11) 3 3
O7 K1A O3 164.3(3) . 3
O7 K1A O3 65.78(12) 2 3
O3 K1A O3 119.34(5) . 3
K3A K1A O3 94.70(17) 1_554 2
O9A K1A O3 85.30(17) . 2
O7 K1A O3 164.3(3) 3 2
O7 K1A O3 65.78(12) . 2
O7 K1A O3 62.12(11) 2 2
O3 K1A O3 119.34(5) . 2
O3 K1A O3 119.34(5) 3 2
K3A K1A C6 62.19(14) 1_554 .
O9A K1A C6 117.81(14) . .
O7 K1A C6 118.9(2) 3 .
O7 K1A C6 20.60(12) . .
O7 K1A C6 88.17(16) 2 .
O3 K1A C6 82.52(13) . .
O3 K1A C6 150.7(2) 3 .
O3 K1A C6 51.17(13) 2 .
K3A K1A C6 62.18(14) 1_554 2
O9A K1A C6 117.82(14) . 2
O7 K1A C6 88.17(16) 3 2
O7 K1A C6 118.9(2) . 2
O7 K1A C6 20.60(12) 2 2
O3 K1A C6 150.7(2) . 2
O3 K1A C6 51.17(13) 3 2
O3 K1A C6 82.52(13) 2 2
C6 K1A C6 99.99(18) . 2
K3A K1A C6 62.18(15) 1_554 3
O9A K1A C6 117.81(14) . 3
O7 K1A C6 20.60(12) 3 3
O7 K1A C6 88.17(16) . 3
O7 K1A C6 118.9(2) 2 3
O3 K1A C6 51.17(13) . 3
O3 K1A C6 82.52(13) 3 3
O3 K1A C6 150.7(2) 2 3
C6 K1A C6 99.99(18) . 3
C6 K1A C6 99.98(18) 2 3
K3A K1A C8 108.15(15) 1_554 .
O9A K1A C8 71.85(15) . .
O7 K1A C8 59.11(12) 3 .
O7 K1A C8 82.22(12) . .
O7 K1A C8 166.46(12) 2 .
O3 K1A C8 20.78(12) . .
O3 K1A C8 101.56(14) 3 .
O3 K1A C8 131.15(17) 2 .
C6 K1A C8 102.79(13) . .
C6 K1A C8 146.33(14) 2 .
C6 K1A C8 51.86(13) 3 .
K3B K1B O10B 179.999(2) 1_554 .
K3B K1B O4 70.0(2) 1_554 3_565
O10B K1B O4 110.0(2) . 3_565
K3B K1B O4 70.0(2) 1_554 .
O10B K1B O4 110.0(2) . .
O4 K1B O4 109.0(2) 3_565 .
K3B K1B O4 70.0(2) 1_554 2_665
O10B K1B O4 110.0(2) . 2_665
O4 K1B O4 109.0(2) 3_565 2_665
O4 K1B O4 109.0(2) . 2_665
K3B K1B O2 95.2(2) 1_554 .
O10B K1B O2 84.8(2) . .
O4 K1B O2 65.77(12) 3_565 .
O4 K1B O2 62.38(12) . .
O4 K1B O2 165.1(4) 2_665 .
K3B K1B O2 95.2(2) 1_554 2_665
O10B K1B O2 84.8(2) . 2_665
O4 K1B O2 165.1(4) 3_565 2_665
O4 K1B O2 65.77(12) . 2_665
O4 K1B O2 62.38(12) 2_665 2_665
O2 K1B O2 119.20(7) . 2_665
K3B K1B O2 95.2(2) 1_554 3_565
O10B K1B O2 84.8(2) . 3_565
O4 K1B O2 62.38(12) 3_565 3_565
O4 K1B O2 165.1(4) . 3_565
O4 K1B O2 65.77(12) 2_665 3_565
O2 K1B O2 119.20(7) . 3_565
O2 K1B O2 119.20(7) 2_665 3_565
K3B K1B C5 62.42(18) 1_554 3_565
O10B K1B C5 117.58(18) . 3_565
O4 K1B C5 20.50(12) 3_565 3_565
O4 K1B C5 88.53(19) . 3_565
O4 K1B C5 119.2(3) 2_665 3_565
O2 K1B C5 51.38(14) . 3_565
O2 K1B C5 151.2(3) 2_665 3_565
O2 K1B C5 82.69(14) 3_565 3_565
K3B K1B C5 62.42(18) 1_554 .
O10B K1B C5 117.58(18) . .
O4 K1B C5 119.2(3) 3_565 .
O4 K1B C5 20.50(12) . .
O4 K1B C5 88.53(19) 2_665 .
O2 K1B C5 82.69(14) . .
O2 K1B C5 51.38(14) 2_665 .
O2 K1B C5 151.2(3) 3_565 .
C5 K1B C5 100.3(2) 3_565 .
K3B K1B C5 62.42(18) 1_554 2_665
O10B K1B C5 117.58(18) . 2_665
O4 K1B C5 88.53(19) 3_565 2_665
O4 K1B C5 119.2(3) . 2_665
O4 K1B C5 20.50(12) 2_665 2_665
O2 K1B C5 151.2(3) . 2_665
O2 K1B C5 82.69(14) 2_665 2_665
O2 K1B C5 51.38(14) 3_565 2_665
C5 K1B C5 100.3(2) 3_565 2_665
C5 K1B C5 100.3(2) . 2_665
K3B K1B C3 108.27(19) 1_554 .
O10B K1B C3 71.73(19) . .
O4 K1B C3 58.99(12) 3_565 .
O4 K1B C3 82.20(12) . .
O4 K1B C3 166.47(12) 2_665 .
O2 K1B C3 20.47(13) . .
O2 K1B C3 130.8(2) 2_665 .
O2 K1B C3 101.48(15) 3_565 .
C5 K1B C3 51.83(13) 3_565 .
C5 K1B C3 102.67(13) . .
C5 K1B C3 146.53(15) 2_665 .
O9B K2B O8 114.3(3) . 1_556
O9B K2B O8 114.3(3) . 2_556
O8 K2B O8 104.3(3) 1_556 2_556
O9B K2B O8 114.3(3) . 3_556
O8 K2B O8 104.3(3) 1_556 3_556
O8 K2B O8 104.3(3) 2_556 3_556
O10A K2A O6 113.90(18) . 3_565
O10A K2A O6 113.90(18) . .
O6 K2A O6 104.7(2) 3_565 .
O10A K2A O6 113.90(18) . 2_665
O6 K2A O6 104.7(2) 3_565 2_665
O6 K2A O6 104.7(2) . 2_665
K1A K3A O8 103.04(18) 1_556 1_556
K1A K3A O8 103.04(18) 1_556 2_556
O8 K3A O8 115.06(13) 1_556 2_556
K1A K3A O8 103.04(18) 1_556 3_556
O8 K3A O8 115.06(13) 1_556 3_556
O8 K3A O8 115.06(13) 2_556 3_556
K1A K3A O7 66.97(17) 1_556 3_556
O8 K3A O7 46.87(12) 1_556 3_556
O8 K3A O7 150.37(15) 2_556 3_556
O8 K3A O7 94.54(12) 3_556 3_556
K1A K3A O7 66.97(17) 1_556 1_556
O8 K3A O7 94.54(12) 1_556 1_556
O8 K3A O7 46.87(12) 2_556 1_556
O8 K3A O7 150.37(15) 3_556 1_556
O7 K3A O7 105.69(19) 3_556 1_556
K1A K3A O7 66.97(17) 1_556 2_556
O8 K3A O7 150.37(15) 1_556 2_556
O8 K3A O7 94.54(12) 2_556 2_556
O8 K3A O7 46.87(12) 3_556 2_556
O7 K3A O7 105.69(19) 3_556 2_556
O7 K3A O7 105.69(19) 1_556 2_556
K1A K3A O9A 179.999(7) 1_556 .
O8 K3A O9A 76.96(18) 1_556 .
O8 K3A O9A 76.96(18) 2_556 .
O8 K3A O9A 76.96(18) 3_556 .
O7 K3A O9A 113.03(17) 3_556 .
O7 K3A O9A 113.03(17) 1_556 .
O7 K3A O9A 113.03(17) 2_556 .
K1A K3A C6 80.63(18) 1_556 1_556
O8 K3A C6 111.87(13) 1_556 1_556
O8 K3A C6 24.33(14) 2_556 1_556
O8 K3A C6 130.46(13) 3_556 1_556
O7 K3A C6 130.0(2) 3_556 1_556
O7 K3A C6 24.32(13) 1_556 1_556
O7 K3A C6 94.48(15) 2_556 1_556
O9A K3A C6 99.37(18) . 1_556
K1A K3A C6 80.63(18) 1_556 2_556
O8 K3A C6 130.46(13) 1_556 2_556
O8 K3A C6 111.87(13) 2_556 2_556
O8 K3A C6 24.33(14) 3_556 2_556
O7 K3A C6 94.48(15) 3_556 2_556
O7 K3A C6 130.0(2) 1_556 2_556
O7 K3A C6 24.32(13) 2_556 2_556
O9A K3A C6 99.37(18) . 2_556
C6 K3A C6 117.41(10) 1_556 2_556
K1A K3A C6 80.63(18) 1_556 3_556
O8 K3A C6 24.33(14) 1_556 3_556
O8 K3A C6 130.46(13) 2_556 3_556
O8 K3A C6 111.87(13) 3_556 3_556
O7 K3A C6 24.32(13) 3_556 3_556
O7 K3A C6 94.48(15) 1_556 3_556
O7 K3A C6 130.0(2) 2_556 3_556
O9A K3A C6 99.37(18) . 3_556
C6 K3A C6 117.40(10) 1_556 3_556
C6 K3A C6 117.40(10) 2_556 3_556
K1B K3B O6 103.00(18) 1_556 3_565
K1B K3B O6 102.99(18) 1_556 .
O6 K3B O6 115.10(13) 3_565 .
K1B K3B O6 103.00(18) 1_556 2_665
O6 K3B O6 115.10(13) 3_565 2_665
O6 K3B O6 115.10(13) . 2_665
K1B K3B O4 67.03(17) 1_556 1_556
O6 K3B O4 150.35(16) 3_565 1_556
O6 K3B O4 94.52(12) . 1_556
O6 K3B O4 46.79(11) 2_665 1_556
K1B K3B O4 67.03(17) 1_556 3_566
O6 K3B O4 94.52(12) 3_565 3_566
O6 K3B O4 46.79(11) . 3_566
O6 K3B O4 150.35(15) 2_665 3_566
O4 K3B O4 105.76(19) 1_556 3_566
K1B K3B O4 67.03(17) 1_556 2_666
O6 K3B O4 46.79(11) 3_565 2_666
O6 K3B O4 150.35(15) . 2_666
O6 K3B O4 94.52(12) 2_665 2_666
O4 K3B O4 105.76(19) 1_556 2_666
O4 K3B O4 105.76(19) 3_566 2_666
K1B K3B O10B 179.999(6) 1_556 .
O6 K3B O10B 77.00(18) 3_565 .
O6 K3B O10B 77.00(18) . .
O6 K3B O10B 77.00(18) 2_665 .
O4 K3B O10B 112.97(17) 1_556 .
O4 K3B O10B 112.97(17) 3_566 .
O4 K3B O10B 112.97(17) 2_666 .
K1B K3B C5 80.65(18) 1_556 3_566
O6 K3B C5 111.70(13) 3_565 3_566
O6 K3B C5 24.34(13) . 3_566
O6 K3B C5 130.62(13) 2_665 3_566
O4 K3B C5 94.66(15) 1_556 3_566
O4 K3B C5 24.16(13) 3_566 3_566
O4 K3B C5 129.9(2) 2_666 3_566
O10B K3B C5 99.35(18) . 3_566
K1B K3B C5 80.65(18) 1_556 1_556
O6 K3B C5 130.61(13) 3_565 1_556
O6 K3B C5 111.70(13) . 1_556
O6 K3B C5 24.34(13) 2_665 1_556
O4 K3B C5 24.16(13) 1_556 1_556
O4 K3B C5 129.9(2) 3_566 1_556
O4 K3B C5 94.66(15) 2_666 1_556
O10B K3B C5 99.35(18) . 1_556
C5 K3B C5 117.41(10) 3_566 1_556
K1B K3B C5 80.65(18) 1_556 2_666
O6 K3B C5 24.34(13) 3_565 2_666
O6 K3B C5 130.62(13) . 2_666
O6 K3B C5 111.70(13) 2_665 2_666
O4 K3B C5 129.9(2) 1_556 2_666
O4 K3B C5 94.66(15) 3_566 2_666
O4 K3B C5 24.16(13) 2_666 2_666
O10B K3B C5 99.35(18) . 2_666
C5 K3B C5 117.41(10) 3_566 2_666
C5 K3B C5 117.41(10) 1_556 2_666
K1A O9A K3A 180.000(2) . .
K1B O10B K3B 180.000(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O1 2.149(4) .
Mn1 O3 2.151(4) .
Mn1 O7 2.175(4) .
Mn1 N1 2.242(5) .
Mn1 O6 2.247(4) .
Mn1 N3 2.262(5) .
Mn1 K1A 3.9138(9) .
Mn2 O5 2.148(4) .
Mn2 O2 2.158(4) .
Mn2 O4 2.176(4) .
Mn2 N2 2.237(5) .
Mn2 O8 2.248(4) .
Mn2 N4 2.259(5) .
Mn2 K1B 3.9142(9) .
N2 C2B 1.205(5) .
N2 C2A 1.217(5) .
O1 C3 1.256(7) .
O2 C3 1.252(7) .
O2 K1B 2.854(5) .
N3 C10 1.476(7) .
N3 H3 0.9000 .
N3 H3A 0.9000 .
O3 C8 1.266(7) .
O3 K1A 2.856(5) .
O4 C5 1.258(7) .
O4 K1B 2.812(5) .
O4 K3B 2.871(5) 1_554
N4 C9 1.475(7) .
N4 H4 0.9000 .
N4 H4A 0.9000 .
C3 C4 1.517(7) .
C3 K1B 3.431(6) .
O5 C8 1.253(7) 1_554
O6 C5 1.267(7) 3_566
O6 K3B 2.739(4) .
O6 K2A 2.919(5) .
O7 C6 1.265(7) .
O7 K1A 2.814(5) .
O7 K3A 2.868(5) 1_554
O8 C6 1.265(7) 3
O8 K3A 2.737(4) 1_554
O8 K2B 2.925(8) 1_554
C4 C10 1.525(8) 1_554
C4 H4B 0.9700 .
C4 H4C 0.9700 .
N1 C1A 1.188(5) .
N1 C1B 1.216(5) .
C5 O6 1.267(7) 2_664
C5 C10 1.529(8) 2_664
C5 K3B 3.070(5) 1_554
C5 K1B 3.417(7) .
C6 O8 1.265(7) 2
C6 C9 1.534(8) 2
C6 K3A 3.068(5) 1_554
C6 K1A 3.422(6) .
C7 C8 1.520(7) .
C7 C9 1.522(8) .
C7 H7 0.9700 .
C7 H7A 0.9700 .
C8 O5 1.253(7) 1_556
C8 K1A 3.429(6) .
Cr1A C2A 2.0635 2_556
Cr1A C2A 2.0635 1_456
Cr1A C2A 2.0635 3_566
Cr1A C1A 2.0695 .
Cr1A C1A 2.0695 3_455
Cr1A C1A 2.0695 2_565
Cr1B C2B 2.0619 .
Cr1B C2B 2.0619 2_655
Cr1B C2B 2.0619 3_665
Cr1B C1B 2.0639 3
Cr1B C1B 2.0640 1_655
Cr1B C1B 2.0640 2_665
C9 C6 1.534(8) 3
C9 H9 0.9800 .
C10 C4 1.525(8) 1_556
C10 C5 1.529(8) 3_566
C10 H10 0.9800 .
C2A Cr1A 2.0635 1_654
C1B Cr1B 2.0640 1_455
K1A K3A 2.096(11) 1_554
K1A O9A 2.72(3) .
K1A O7 2.814(5) 3
K1A O7 2.814(5) 2
K1A O3 2.856(5) 3
K1A O3 2.856(5) 2
K1A C6 3.422(6) 2
K1A C6 3.422(6) 3
K1B K3B 2.081(13) 1_554
K1B O10B 2.78(3) .
K1B O4 2.812(5) 3_565
K1B O4 2.812(5) 2_665
K1B O2 2.854(5) 2_665
K1B O2 2.854(5) 3_565
K1B C5 3.417(7) 3_565
K1B C5 3.417(7) 2_665
K2B O9B 2.73(2) .
K2B O8 2.925(8) 1_556
K2B O8 2.925(8) 2_556
K2B O8 2.925(8) 3_556
K2A O10A 2.751(19) .
K2A O6 2.919(5) 3_565
K2A O6 2.919(5) 2_665
K3A K1A 2.096(11) 1_556
K3A O8 2.737(4) 1_556
K3A O8 2.737(4) 2_556
K3A O8 2.737(4) 3_556
K3A O7 2.868(5) 3_556
K3A O7 2.868(5) 1_556
K3A O7 2.868(5) 2_556
K3A O9A 3.00(3) .
K3A C6 3.067(5) 1_556
K3A C6 3.067(5) 2_556
K3A C6 3.067(6) 3_556
K3B K1B 2.081(13) 1_556
K3B O6 2.738(4) 3_565
K3B O6 2.739(4) 2_665
K3B O4 2.871(5) 1_556
K3B O4 2.871(5) 3_566
K3B O4 2.871(5) 2_666
K3B O10B 2.96(3) .
K3B C5 3.070(5) 3_566
K3B C5 3.070(5) 1_556
K3B C5 3.070(5) 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 -158.9(5) . .
O2 Mn2 N2 C2B 102.9(18) . .
O4 Mn2 N2 C2B 103.1(5) . .
O8 Mn2 N2 C2B -74.6(5) . .
N4 Mn2 N2 C2B -2.3(5) . .
K1B Mn2 N2 C2B 82.1(5) . .
O5 Mn2 N2 C2A 58.7(6) . .
O2 Mn2 N2 C2A -40(2) . .
O4 Mn2 N2 C2A -39.3(6) . .
O8 Mn2 N2 C2A 143.0(6) . .
N4 Mn2 N2 C2A -144.7(6) . .
K1B Mn2 N2 C2A -60.3(7) . .
O3 Mn1 O1 C3 107.1(5) . .
O7 Mn1 O1 C3 22.8(5) . .
N1 Mn1 O1 C3 -67.1(5) . .
O6 Mn1 O1 C3 -153.4(5) . .
N3 Mn1 O1 C3 -177.5(4) . .
K1A Mn1 O1 C3 67.4(5) . .
O5 Mn2 O2 C3 109.9(6) . .
O4 Mn2 O2 C3 -151.5(6) . .
N2 Mn2 O2 C3 -151.3(17) . .
O8 Mn2 O2 C3 26.1(6) . .
N4 Mn2 O2 C3 -45.9(6) . .
K1B Mn2 O2 C3 -128.6(6) . .
O5 Mn2 O2 K1B -121.5(3) . .
O4 Mn2 O2 K1B -22.9(3) . .
N2 Mn2 O2 K1B -22.7(19) . .
O8 Mn2 O2 K1B 154.7(3) . .
N4 Mn2 O2 K1B 82.7(3) . .
O1 Mn1 N3 C10 57.4(6) . .
O3 Mn1 N3 C10 132.1(4) . .
O7 Mn1 N3 C10 -143.4(3) . .
N1 Mn1 N3 C10 -53.5(4) . .
O6 Mn1 N3 C10 32.1(3) . .
K1A Mn1 N3 C10 177.6(3) . .
O1 Mn1 O3 C8 110.6(6) . .
O7 Mn1 O3 C8 -150.8(6) . .
N1 Mn1 O3 C8 -151.0(16) . .
O6 Mn1 O3 C8 26.8(6) . .
N3 Mn1 O3 C8 -45.1(6) . .
K1A Mn1 O3 C8 -127.3(6) . .
O1 Mn1 O3 K1A -122.1(2) . .
O7 Mn1 O3 K1A -23.5(2) . .
N1 Mn1 O3 K1A -23.7(19) . .
O6 Mn1 O3 K1A 154.1(2) . .
N3 Mn1 O3 K1A 82.2(2) . .
O5 Mn2 O4 C5 -92.5(7) . .
O2 Mn2 O4 C5 -176.9(7) . .
N2 Mn2 O4 C5 3.1(7) . .
O8 Mn2 O4 C5 32(2) . .
N4 Mn2 O4 C5 96.5(7) . .
K1B Mn2 O4 C5 159.7(8) . .
O5 Mn2 O4 K1B 107.8(2) . .
O2 Mn2 O4 K1B 23.4(2) . .
N2 Mn2 O4 K1B -156.6(2) . .
O8 Mn2 O4 K1B -127.9(19) . .
N4 Mn2 O4 K1B -63.3(2) . .
O5 Mn2 O4 K3B 66.8(3) . 1_554
O2 Mn2 O4 K3B -17.6(3) . 1_554
N2 Mn2 O4 K3B 162.4(3) . 1_554
O8 Mn2 O4 K3B -168.9(18) . 1_554
N4 Mn2 O4 K3B -104.3(3) . 1_554
K1B Mn2 O4 K3B -41.0(3) . 1_554
O5 Mn2 N4 C9 58.1(6) . .
O2 Mn2 N4 C9 132.4(4) . .
O4 Mn2 N4 C9 -143.1(3) . .
N2 Mn2 N4 C9 -53.2(4) . .
O8 Mn2 N4 C9 32.4(3) . .
K1B Mn2 N4 C9 177.9(3) . .
Mn2 O2 C3 O1 49.3(8) . .
K1B O2 C3 O1 -77.7(6) . .
Mn2 O2 C3 C4 -131.8(5) . .
K1B O2 C3 C4 101.2(5) . .
Mn2 O2 C3 K1B 127.0(6) . .
Mn1 O1 C3 O2 -138.9(5) . .
Mn1 O1 C3 C4 42.2(7) . .
Mn1 O1 C3 K1B 168.7(3) . .
O2 Mn2 O5 C8 107.9(5) . 1_554
O4 Mn2 O5 C8 23.4(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 -177.2(4) . 1_554
K1B Mn2 O5 C8 68.1(5) . 1_554
O1 Mn1 O6 C5 164.3(4) . 3_566
O3 Mn1 O6 C5 -111.5(4) . 3_566
O7 Mn1 O6 C5 38(2) . 3_566
N1 Mn1 O6 C5 68.3(4) . 3_566
N3 Mn1 O6 C5 -26.2(4) . 3_566
K1A Mn1 O6 C5 -83.7(4) . 3_566
O1 Mn1 O6 K3B -50.4(4) . .
O3 Mn1 O6 K3B 33.8(4) . .
O7 Mn1 O6 K3B -177.1(18) . .
N1 Mn1 O6 K3B -146.5(4) . .
N3 Mn1 O6 K3B 119.1(4) . .
K1A Mn1 O6 K3B 61.6(5) . .
O1 Mn1 O6 K2A -17.0(2) . .
O3 Mn1 O6 K2A 67.3(2) . .
O7 Mn1 O6 K2A -143.6(19) . .
N1 Mn1 O6 K2A -113.0(2) . .
N3 Mn1 O6 K2A 152.6(2) . .
K1A Mn1 O6 K2A 95.1(2) . .
O1 Mn1 O7 C6 -92.6(7) . .
O3 Mn1 O7 C6 -176.9(7) . .
N1 Mn1 O7 C6 3.0(7) . .
O6 Mn1 O7 C6 34(2) . .
N3 Mn1 O7 C6 96.2(7) . .
K1A Mn1 O7 C6 159.1(8) . .
O1 Mn1 O7 K1A 108.3(2) . .
O3 Mn1 O7 K1A 23.9(2) . .
N1 Mn1 O7 K1A -156.1(2) . .
O6 Mn1 O7 K1A -125.5(19) . .
N3 Mn1 O7 K1A -62.9(2) . .
O1 Mn1 O7 K3A 66.9(3) . 1_554
O3 Mn1 O7 K3A -17.4(3) . 1_554
N1 Mn1 O7 K3A 162.5(3) . 1_554
O6 Mn1 O7 K3A -166.9(19) . 1_554
N3 Mn1 O7 K3A -104.3(3) . 1_554
K1A Mn1 O7 K3A -41.4(2) . 1_554
O5 Mn2 O8 C6 164.9(4) . 3
O2 Mn2 O8 C6 -110.8(4) . 3
O4 Mn2 O8 C6 40(2) . 3
N2 Mn2 O8 C6 68.9(4) . 3
N4 Mn2 O8 C6 -25.7(4) . 3
K1B Mn2 O8 C6 -83.6(4) . 3
O5 Mn2 O8 K3A -50.6(4) . 1_554
O2 Mn2 O8 K3A 33.6(4) . 1_554
O4 Mn2 O8 K3A -175.3(18) . 1_554
N2 Mn2 O8 K3A -146.6(4) . 1_554
N4 Mn2 O8 K3A 118.7(4) . 1_554
K1B Mn2 O8 K3A 60.9(5) . 1_554
O5 Mn2 O8 K2B -16.7(2) . 1_554
O2 Mn2 O8 K2B 67.6(3) . 1_554
O4 Mn2 O8 K2B -141.4(19) . 1_554
N2 Mn2 O8 K2B -112.7(3) . 1_554
N4 Mn2 O8 K2B 152.7(3) . 1_554
K1B Mn2 O8 K2B 94.8(3) . 1_554
O2 C3 C4 C10 -4.1(7) . 1_554
O1 C3 C4 C10 174.8(5) . 1_554
K1B C3 C4 C10 55.7(5) . 1_554
O1 Mn1 N1 C1A -159.5(5) . .
O3 Mn1 N1 C1A 102.6(18) . .
O7 Mn1 N1 C1A 102.4(5) . .
O6 Mn1 N1 C1A -75.2(5) . .
N3 Mn1 N1 C1A -3.0(5) . .
K1A Mn1 N1 C1A 81.0(5) . .
O1 Mn1 N1 C1B 58.3(6) . .
O3 Mn1 N1 C1B -40(2) . .
O7 Mn1 N1 C1B -39.8(6) . .
O6 Mn1 N1 C1B 142.6(6) . .
N3 Mn1 N1 C1B -145.2(6) . .
K1A Mn1 N1 C1B -61.2(7) . .
Mn2 O4 C5 O6 130.7(6) . 2_664
K1B O4 C5 O6 -70.1(6) . 2_664
K3B O4 C5 O6 -32.2(5) 1_554 2_664
Mn2 O4 C5 C10 -48.3(9) . 2_664
K1B O4 C5 C10 110.9(5) . 2_664
K3B O4 C5 C10 148.8(5) 1_554 2_664
Mn2 O4 C5 K3B 162.9(7) . 1_554
K1B O4 C5 K3B -37.9(3) . 1_554
Mn2 O4 C5 K1B -159.2(8) . .
K3B O4 C5 K1B 37.9(3) 1_554 .
Mn1 O7 C6 O8 130.5(6) . 2
K1A O7 C6 O8 -70.9(6) . 2
K3A O7 C6 O8 -32.6(5) 1_554 2
Mn1 O7 C6 C9 -47.4(9) . 2
K1A O7 C6 C9 111.2(5) . 2
K3A O7 C6 C9 149.4(5) 1_554 2
Mn1 O7 C6 K3A 163.2(7) . 1_554
K1A O7 C6 K3A -38.3(2) . 1_554
Mn1 O7 C6 K1A -158.6(9) . .
K3A O7 C6 K1A 38.3(2) 1_554 .
Mn1 O3 C8 O5 48.1(8) . 1_556
K1A O3 C8 O5 -77.7(5) . 1_556
Mn1 O3 C8 C7 -132.0(5) . .
K1A O3 C8 C7 102.1(5) . .
Mn1 O3 C8 K1A 125.9(6) . .
C9 C7 C8 O5 174.9(5) . 1_556
C9 C7 C8 O3 -4.9(7) . .
C9 C7 C8 K1A 55.1(5) . .
C2A N2 C2B Cr1B 69(4) . .
Mn2 N2 C2B Cr1B -91(4) . .
C2B Cr1B C2B N2 -112(4) 2_655 .
C2B Cr1B C2B N2 -23(4) 3_665 .
C1B Cr1B C2B N2 157(4) 3 .
C1B Cr1B C2B N2 -174(4) 1_655 .
C1B Cr1B C2B N2 68(4) 2_665 .
C1B N1 C1A Cr1A 86(5) . .
Mn1 N1 C1A Cr1A -74(5) . .
C2A Cr1A C1A N1 52(5) 2_556 .
C2A Cr1A C1A N1 -137(5) 1_456 .
C2A Cr1A C1A N1 141(5) 3_566 .
C1A Cr1A C1A N1 -39(5) 3_455 .
C1A Cr1A C1A N1 -128(5) 2_565 .
Mn2 N4 C9 C7 -163.6(4) . .
Mn2 N4 C9 C6 -36.4(5) . 3
C8 C7 C9 N4 74.4(6) . .
C8 C7 C9 C6 -51.5(6) . 3
Mn1 N3 C10 C4 -163.9(4) . 1_556
Mn1 N3 C10 C5 -35.9(5) . 3_566
C2B N2 C2A Cr1A -52(5) . 1_654
Mn2 N2 C2A Cr1A 100(4) . 1_654
C1A N1 C1B Cr1B -49(4) . 1_455
Mn1 N1 C1B Cr1B 104(4) . 1_455
C6 O7 K1A K3A 64.4(4) . 1_554
Mn1 O7 K1A K3A -127.23(16) . 1_554
C6 O7 K1A O9A -115.6(4) . .
Mn1 O7 K1A O9A 52.77(16) . .
K3A O7 K1A O9A 179.999(3) 1_554 .
C6 O7 K1A O7 123.5(3) . 3
Mn1 O7 K1A O7 -68.2(3) . 3
K3A O7 K1A O7 59.1(2) 1_554 3
C6 O7 K1A O7 5.3(5) . 2
Mn1 O7 K1A O7 173.71(18) . 2
K3A O7 K1A O7 -59.1(2) 1_554 2
C6 O7 K1A O3 171.5(4) . .
Mn1 O7 K1A O3 -20.14(18) . .
K3A O7 K1A O3 107.09(14) 1_554 .
C6 O7 K1A O3 71.9(6) . 3
Mn1 O7 K1A O3 -119.7(4) . 3
K3A O7 K1A O3 7.5(5) 1_554 3
C6 O7 K1A O3 -40.8(4) . 2
Mn1 O7 K1A O3 127.6(2) . 2
K3A O7 K1A O3 -105.17(13) 1_554 2
Mn1 O7 K1A C6 168.4(5) . .
K3A O7 K1A C6 -64.4(4) 1_554 .
C6 O7 K1A C6 24.9(4) . 2
Mn1 O7 K1A C6 -166.70(18) . 2
K3A O7 K1A C6 -39.46(18) 1_554 2
C6 O7 K1A C6 125.3(4) . 3
Mn1 O7 K1A C6 -66.3(2) . 3
K3A O7 K1A C6 60.93(14) 1_554 3
C6 O7 K1A C8 177.1(4) . .
Mn1 O7 K1A C8 -14.6(2) . .
K3A O7 K1A C8 112.68(14) 1_554 .
C8 O3 K1A K3A -131.6(3) . 1_554
Mn1 O3 K1A K3A 84.45(14) . 1_554
C8 O3 K1A O9A 48.4(3) . .
Mn1 O3 K1A O9A -95.55(14) . .
C8 O3 K1A O7 -66.3(4) . 3
Mn1 O3 K1A O7 149.75(19) . 3
C8 O3 K1A O7 164.2(4) . .
Mn1 O3 K1A O7 20.32(19) . .
C8 O3 K1A O7 -138.7(4) . 2
Mn1 O3 K1A O7 77.4(5) . 2
C8 O3 K1A O3 -33.6(5) . 3
Mn1 O3 K1A O3 -177.5(2) . 3
C8 O3 K1A O3 130.3(4) . 2
Mn1 O3 K1A O3 -13.6(4) . 2
C8 O3 K1A C6 167.2(4) . .
Mn1 O3 K1A C6 23.3(2) . .
C8 O3 K1A C6 -95.7(5) . 2
Mn1 O3 K1A C6 120.4(4) . 2
C8 O3 K1A C6 -83.5(4) . 3
Mn1 O3 K1A C6 132.6(2) . 3
Mn1 O3 K1A C8 -143.9(4) . .
O7 C6 K1A K3A -106.9(4) . 1_554
O8 C6 K1A K3A 20.7(3) 2 1_554
C9 C6 K1A K3A 151.3(4) 2 1_554
O7 C6 K1A O9A 73.1(4) . .
O8 C6 K1A O9A -159.3(3) 2 .
C9 C6 K1A O9A -28.7(4) 2 .
K3A C6 K1A O9A 180.000(4) 1_554 .
O7 C6 K1A O7 -64.5(3) . 3
O8 C6 K1A O7 63.1(4) 2 3
C9 C6 K1A O7 -166.3(4) 2 3
K3A C6 K1A O7 42.4(2) 1_554 3
O8 C6 K1A O7 127.6(6) 2 .
C9 C6 K1A O7 -101.8(6) 2 .
K3A C6 K1A O7 106.9(4) 1_554 .
O7 C6 K1A O7 -174.9(5) . 2
O8 C6 K1A O7 -47.3(3) 2 2
C9 C6 K1A O7 83.3(4) 2 2
K3A C6 K1A O7 -68.00(16) 1_554 2
O7 C6 K1A O3 -7.6(4) . .
O8 C6 K1A O3 120.0(3) 2 .
C9 C6 K1A O3 -109.3(4) 2 .
K3A C6 K1A O3 99.36(15) 1_554 .
O7 C6 K1A O3 -148.4(5) . 3
O8 C6 K1A O3 -20.8(6) 2 3
C9 C6 K1A O3 109.9(5) 2 3
K3A C6 K1A O3 -41.4(4) 1_554 3
O7 C6 K1A O3 130.1(5) . 2
O8 C6 K1A O3 -102.2(4) 2 2
C9 C6 K1A O3 28.4(4) 2 2
K3A C6 K1A O3 -122.91(17) 1_554 2
O7 C6 K1A C6 -158.0(4) . 2
O8 C6 K1A C6 -30.4(3) 2 2
C9 C6 K1A C6 100.3(5) 2 2
K3A C6 K1A C6 -51.05(13) 1_554 2
O7 C6 K1A C6 -55.9(4) . 3
O8 C6 K1A C6 71.7(3) 2 3
C9 C6 K1A C6 -157.6(4) 2 3
K3A C6 K1A C6 51.05(13) 1_554 3
O7 C6 K1A C8 -3.0(4) . .
O8 C6 K1A C8 124.6(3) 2 .
C9 C6 K1A C8 -104.7(4) 2 .
K3A C6 K1A C8 103.97(17) 1_554 .
O5 C8 K1A K3A 175.5(3) 1_556 1_554
O3 C8 K1A K3A 51.6(4) . 1_554
C7 C8 K1A K3A -55.5(4) . 1_554
O5 C8 K1A O9A -4.5(3) 1_556 .
O3 C8 K1A O9A -128.4(4) . .
C7 C8 K1A O9A 124.5(4) . .
O5 C8 K1A O7 -132.9(4) 1_556 3
O3 C8 K1A O7 103.2(4) . 3
C7 C8 K1A O7 -3.8(4) . 3
O5 C8 K1A O7 109.8(4) 1_556 .
O3 C8 K1A O7 -14.0(3) . .
C7 C8 K1A O7 -121.1(4) . .
O5 C8 K1A O7 -105.7(12) 1_556 2
O3 C8 K1A O7 130.4(13) . 2
C7 C8 K1A O7 23.3(14) . 2
O5 C8 K1A O3 123.9(5) 1_556 .
C7 C8 K1A O3 -107.1(5) . .
O5 C8 K1A O3 -85.6(4) 1_556 3
O3 C8 K1A O3 150.5(4) . 3
C7 C8 K1A O3 43.5(4) . 3
O5 C8 K1A O3 61.9(5) 1_556 2
O3 C8 K1A O3 -62.0(4) . 2
C7 C8 K1A O3 -169.1(4) . 2
O5 C8 K1A C6 110.9(4) 1_556 .
O3 C8 K1A C6 -13.0(4) . .
C7 C8 K1A C6 -120.0(4) . .
O5 C8 K1A C6 -117.7(5) 1_556 2
O3 C8 K1A C6 118.4(6) . 2
C7 C8 K1A C6 11.4(6) . 2
O5 C8 K1A C6 -156.4(4) 1_556 3
O3 C8 K1A C6 79.8(4) . 3
C7 C8 K1A C6 -27.3(3) . 3
C5 O4 K1B K3B 64.2(4) . 1_554
Mn2 O4 K1B K3B -127.09(16) . 1_554
C5 O4 K1B O10B -115.8(4) . .
Mn2 O4 K1B O10B 52.91(16) . .
K3B O4 K1B O10B 179.999(4) 1_554 .
C5 O4 K1B O4 123.6(3) . 3_565
Mn2 O4 K1B O4 -67.7(4) . 3_565
K3B O4 K1B O4 59.4(3) 1_554 3_565
C5 O4 K1B O4 4.8(5) . 2_665
Mn2 O4 K1B O4 173.5(2) . 2_665
K3B O4 K1B O4 -59.4(3) 1_554 2_665
C5 O4 K1B O2 171.6(4) . .
Mn2 O4 K1B O2 -19.7(2) . .
K3B O4 K1B O2 107.36(16) 1_554 .
C5 O4 K1B O2 -41.3(4) . 2_665
Mn2 O4 K1B O2 127.3(2) . 2_665
K3B O4 K1B O2 -105.59(16) 1_554 2_665
C5 O4 K1B O2 71.5(6) . 3_565
Mn2 O4 K1B O2 -119.8(5) . 3_565
K3B O4 K1B O2 7.3(5) 1_554 3_565
C5 O4 K1B C5 125.3(4) . 3_565
Mn2 O4 K1B C5 -66.0(2) . 3_565
K3B O4 K1B C5 61.08(17) 1_554 3_565
Mn2 O4 K1B C5 168.7(5) . .
K3B O4 K1B C5 -64.2(4) 1_554 .
C5 O4 K1B C5 24.4(4) . 2_665
Mn2 O4 K1B C5 -167.0(2) . 2_665
K3B O4 K1B C5 -39.9(2) 1_554 2_665
C5 O4 K1B C3 177.0(4) . .
Mn2 O4 K1B C3 -14.4(2) . .
K3B O4 K1B C3 112.74(16) 1_554 .
C3 O2 K1B K3B -131.2(3) . 1_554
Mn2 O2 K1B K3B 84.08(14) . 1_554
C3 O2 K1B O10B 48.8(3) . .
Mn2 O2 K1B O10B -95.92(14) . .
C3 O2 K1B O4 -65.8(4) . 3_565
Mn2 O2 K1B O4 149.4(2) . 3_565
C3 O2 K1B O4 164.6(4) . .
Mn2 O2 K1B O4 19.8(2) . .
C3 O2 K1B O4 -138.0(5) . 2_665
Mn2 O2 K1B O4 77.2(5) . 2_665
C3 O2 K1B O2 130.0(4) . 2_665
Mn2 O2 K1B O2 -14.8(5) . 2_665
C3 O2 K1B O2 -32.3(6) . 3_565
Mn2 O2 K1B O2 -177.1(3) . 3_565
C3 O2 K1B C5 -83.0(4) . 3_565
Mn2 O2 K1B C5 132.2(2) . 3_565
C3 O2 K1B C5 167.5(4) . .
Mn2 O2 K1B C5 22.8(2) . .
C3 O2 K1B C5 -94.4(6) . 2_665
Mn2 O2 K1B C5 120.8(5) . 2_665
Mn2 O2 K1B C3 -144.8(4) . .
O4 C5 K1B K3B -107.3(4) . 1_554
O6 C5 K1B K3B 21.0(3) 2_664 1_554
C10 C5 K1B K3B 150.7(4) 2_664 1_554
O4 C5 K1B O10B 72.7(4) . .
O6 C5 K1B O10B -159.0(3) 2_664 .
C10 C5 K1B O10B -29.3(4) 2_664 .
K3B C5 K1B O10B 179.999(3) 1_554 .
O4 C5 K1B O4 -64.4(3) . 3_565
O6 C5 K1B O4 63.9(4) 2_664 3_565
C10 C5 K1B O4 -166.5(4) 2_664 3_565
K3B C5 K1B O4 42.8(2) 1_554 3_565
O6 C5 K1B O4 128.3(6) 2_664 .
C10 C5 K1B O4 -102.0(6) 2_664 .
K3B C5 K1B O4 107.3(4) 1_554 .
O4 C5 K1B O4 -175.4(5) . 2_665
O6 C5 K1B O4 -47.1(4) 2_664 2_665
C10 C5 K1B O4 82.5(5) 2_664 2_665
K3B C5 K1B O4 -68.15(19) 1_554 2_665
O4 C5 K1B O2 -7.5(4) . .
O6 C5 K1B O2 120.8(4) 2_664 .
C10 C5 K1B O2 -109.6(4) 2_664 .
K3B C5 K1B O2 99.76(19) 1_554 .
O4 C5 K1B O2 129.6(5) . 2_665
O6 C5 K1B O2 -102.2(4) 2_664 2_665
C10 C5 K1B O2 27.5(4) 2_664 2_665
K3B C5 K1B O2 -123.19(18) 1_554 2_665
O4 C5 K1B O2 -149.5(7) . 3_565
O6 C5 K1B O2 -21.2(7) 2_664 3_565
C10 C5 K1B O2 108.4(7) 2_664 3_565
K3B C5 K1B O2 -42.3(5) 1_554 3_565
O4 C5 K1B C5 -56.0(4) . 3_565
O6 C5 K1B C5 72.3(3) 2_664 3_565
C10 C5 K1B C5 -158.0(4) 2_664 3_565
K3B C5 K1B C5 51.27(16) 1_554 3_565
O4 C5 K1B C5 -158.5(4) . 2_665
O6 C5 K1B C5 -30.2(4) 2_664 2_665
C10 C5 K1B C5 99.4(5) 2_664 2_665
K3B C5 K1B C5 -51.27(16) 1_554 2_665
O4 C5 K1B C3 -3.1(4) . .
O6 C5 K1B C3 125.2(4) 2_664 .
C10 C5 K1B C3 -105.1(4) 2_664 .
K3B C5 K1B C3 104.2(2) 1_554 .
O2 C3 K1B K3B 52.2(4) . 1_554
O1 C3 K1B K3B 175.8(3) . 1_554
C4 C3 K1B K3B -56.0(4) . 1_554
O2 C3 K1B O10B -127.8(4) . .
O1 C3 K1B O10B -4.2(3) . .
C4 C3 K1B O10B 124.0(4) . .
O2 C3 K1B O4 104.0(4) . 3_565
O1 C3 K1B O4 -132.3(4) . 3_565
C4 C3 K1B O4 -4.2(4) . 3_565
O2 C3 K1B O4 -13.7(4) . .
O1 C3 K1B O4 109.9(4) . .
C4 C3 K1B O4 -121.9(4) . .
O2 C3 K1B O4 132.6(17) . 2_665
O1 C3 K1B O4 -103.7(16) . 2_665
C4 C3 K1B O4 24.5(17) . 2_665
O1 C3 K1B O2 123.7(5) . .
C4 C3 K1B O2 -108.1(5) . .
O2 C3 K1B O2 -62.1(4) . 2_665
O1 C3 K1B O2 61.6(5) . 2_665
C4 C3 K1B O2 -170.2(4) . 2_665
O2 C3 K1B O2 151.6(5) . 3_565
O1 C3 K1B O2 -84.7(4) . 3_565
C4 C3 K1B O2 43.5(5) . 3_565
O2 C3 K1B C5 80.5(4) . 3_565
O1 C3 K1B C5 -155.8(4) . 3_565
C4 C3 K1B C5 -27.6(4) . 3_565
O2 C3 K1B C5 -12.7(4) . .
O1 C3 K1B C5 111.0(4) . .
C4 C3 K1B C5 -120.8(4) . .
O2 C3 K1B C5 119.5(7) . 2_665
O1 C3 K1B C5 -116.8(6) . 2_665
C4 C3 K1B C5 11.4(7) . 2_665
C5 O6 K2A O10A -150.1(4) 3_566 .
Mn1 O6 K2A O10A 31.2(2) . .
K3B O6 K2A O10A 180.0 . .
C5 O6 K2A O6 -25.1(5) 3_566 3_565
Mn1 O6 K2A O6 156.3(2) . 3_565
K3B O6 K2A O6 -54.94(19) . 3_565
C5 O6 K2A O6 84.8(4) 3_566 2_665
Mn1 O6 K2A O6 -93.8(3) . 2_665
K3B O6 K2A O6 54.94(19) . 2_665
C5 O6 K3B K1B 23.9(3) 3_566 1_556
Mn1 O6 K3B K1B -125.5(4) . 1_556
K2A O6 K3B K1B 180.0 . 1_556
C5 O6 K3B O6 -87.4(4) 3_566 3_565
Mn1 O6 K3B O6 123.2(2) . 3_565
K2A O6 K3B O6 68.7(3) . 3_565
C5 O6 K3B O6 135.1(4) 3_566 2_665
Mn1 O6 K3B O6 -14.2(6) . 2_665
K2A O6 K3B O6 -68.7(3) . 2_665
C5 O6 K3B O4 91.3(4) 3_566 1_556
Mn1 O6 K3B O4 -58.0(5) . 1_556
K2A O6 K3B O4 -112.55(18) . 1_556
C5 O6 K3B O4 -16.1(3) 3_566 3_566
Mn1 O6 K3B O4 -165.5(4) . 3_566
K2A O6 K3B O4 140.02(15) . 3_566
C5 O6 K3B O4 -42.3(7) 3_566 2_666
Mn1 O6 K3B O4 168.3(4) . 2_666
K2A O6 K3B O4 113.8(6) . 2_666
C5 O6 K3B O10B -156.2(3) 3_566 .
Mn1 O6 K3B O10B 54.5(4) . .
K2A O6 K3B O10B 0.000(1) . .
Mn1 O6 K3B C5 -149.3(6) . 3_566
K2A O6 K3B C5 156.2(3) . 3_566
C5 O6 K3B C5 108.8(4) 3_566 1_556
Mn1 O6 K3B C5 -40.5(5) . 1_556
K2A O6 K3B C5 -95.0(3) . 1_556
C5 O6 K3B C5 -64.9(5) 3_566 2_666
Mn1 O6 K3B C5 145.8(3) . 2_666
K2A O6 K3B C5 91.2(4) . 2_666
K3A K1A O9A K3A 0(100) 1_554 .
O7 K1A O9A K3A 0(100) 3 .
O7 K1A O9A K3A 0(100) . .
O7 K1A O9A K3A 0(100) 2 .
O3 K1A O9A K3A 0(100) . .
O3 K1A O9A K3A 0(100) 3 .
O3 K1A O9A K3A 0(100) 2 .
C6 K1A O9A K3A 0(100) . .
C6 K1A O9A K3A 0(100) 2 .
C6 K1A O9A K3A 0(100) 3 .
C8 K1A O9A K3A 0(100) . .
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) 3_556 .
O7 K3A O9A K1A 0(100) 1_556 .
O7 K3A O9A K1A 0(100) 2_556 .
C6 K3A O9A K1A 0(100) 1_556 .
C6 K3A O9A K1A 0(100) 2_556 .
C6 K3A O9A K1A 0(100) 3_556 .
K3B K1B O10B K3B 0(100) 1_554 .
O4 K1B O10B K3B 68(100) 3_565 .
O4 K1B O10B K3B -52(100) . .
O4 K1B O10B K3B -172(100) 2_665 .
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 52(100) 1_556 .
O4 K3B O10B K1B -68(100) 3_566 .
O4 K3B O10B K1B 172(100) 2_666 .
C5 K3B O10B K1B -47(100) 3_566 .
C5 K3B O10B K1B 73(100) 1_556 .
C5 K3B O10B K1B -167(100) 2_666 .
