#------------------------------------------------------------------------------
#$Date: 2017-10-10 05:35:56 +0300 (Tue, 10 Oct 2017) $
#$Revision: 201875 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/44/7044446.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_7044446
loop_
_publ_author_name
'Mon, Marta'
'Vallejo, Julia'
'Pasán, Jorge'
'Fabelo, Oscar'
'Train, Cyrille'
'Verdaguer, Michel'
'Ohkoshi, Shin-ichi'
'Tokoro, Hiroko'
'Nakagawa, Kosuke'
'Pardo, Emilio'
_publ_section_title
;
 A novel oxalate-based three-dimensional coordination polymer showing
 magnetic ordering and high proton conductivity
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT03415F
_journal_year                    2017
_chemical_formula_sum            'C48 H42 Cr4 Mn2 N16 O49'
_chemical_formula_weight         1944.85
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      hexagonal
_space_group_IT_number           179
_space_group_name_Hall           'P 65 2 (0 0 1)'
_space_group_name_H-M_alt        'P 65 2 2'
_symmetry_space_group_name_Hall  'P 65 2 (0 0 1)'
_symmetry_space_group_name_H-M   'P 65 2 2'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2017-06-12 deposited with the CCDC.
2017-10-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   18.80530(10)
_cell_length_b                   18.80530(10)
_cell_length_c                   43.3432(4)
_cell_measurement_reflns_used    45362
_cell_measurement_temperature    45(2)
_cell_measurement_theta_max      25.6510
_cell_measurement_theta_min      1.4620
_cell_volume                     13274.32(16)
_computing_cell_refinement       'CrysAlis PRO software program'
_computing_data_collection       'CrysAlis PRO software program'
_computing_data_reduction        'CrysAlis PRO software program'
_computing_molecular_graphics    'Mercury (McRae, 2006)'
_computing_publication_material  'WINGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      45(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas'
_diffrn_radiation_monochromator  synchrotron
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.66910
_diffrn_reflns_av_R_equivalents  0.0443
_diffrn_reflns_av_unetI/netI     0.0133
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       52
_diffrn_reflns_limit_l_min       -52
_diffrn_reflns_number            137416
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        23.669
_diffrn_reflns_theta_max         23.766
_diffrn_reflns_theta_min         1.472
_diffrn_source                   synchrotron
_exptl_absorpt_coefficient_mu    0.718
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.58988
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            dark-blue
_exptl_crystal_density_diffrn    1.460
_exptl_crystal_description       prism
_exptl_crystal_F_000             5880
_exptl_crystal_preparation       ', Magnetic properties,Proton conductivity'
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.060
_refine_diff_density_max         0.312
_refine_diff_density_min         -0.423
_refine_diff_density_rms         0.071
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.08(3)
_refine_ls_extinction_coef       0.0031(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     383
_refine_ls_number_reflns         8076
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0563
_refine_ls_R_factor_gt           0.0540
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1287P)²+4.2713P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1728
_refine_ls_wR_factor_ref         0.1765
_reflns_Friedel_coverage         0.720
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                7646
_reflns_number_total             8076
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7dt03415f2.cif
_cod_data_source_block           shelx_CCDC1
_cod_original_cell_volume        13274.30(19)
_cod_database_code               7044446
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.936
_shelx_estimated_absorpt_t_max   0.936
_shelxl_version_number           2014-3
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x-y, x, z+5/6'
'-y, x-y, z+2/3'
'-x, -y, z+1/2'
'-x+y, -x, z+1/3'
'y, -x+y, z+1/6'
'-y, -x, -z+1/6'
'x-y, -y, -z'
'x, x-y, -z+5/6'
'y, x, -z+2/3'
'-x+y, y, -z+1/2'
'-x, -x+y, -z+1/3'
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Cr1 Cr 0.37660(6) 0.17090(6) 0.03795(2) 0.0656(3) Uani 1 1 d . . .
Cr2 Cr 0.18642(5) 0.34301(6) 0.11863(2) 0.0654(3) Uani 1 1 d . . .
Mn3 Mn 0.52896(5) 0.0000 0.0000 0.0582(3) Uani 1 2 d S T P
Mn1 Mn 0.51138(3) 0.48862(3) 0.0833 0.0564(3) Uani 1 2 d S T P
C1 C 0.2130(6) 0.1163(9) 0.0283(3) 0.149(5) Uani 1 1 d . . .
C2 C 0.2183(7) 0.0457(6) 0.0438(3) 0.129(4) Uani 1 1 d . . .
C3 C 0.4280(4) 0.3015(3) 0.07738(13) 0.0618(12) Uani 1 1 d . . .
C4 C 0.4710(3) 0.3377(3) 0.04561(12) 0.0572(11) Uani 1 1 d . . .
C5 C 0.3526(3) 0.4403(3) 0.11712(14) 0.0608(12) Uani 1 1 d . . .
C6 C 0.3275(3) 0.4111(3) 0.08400(14) 0.0639(13) Uani 1 1 d . . .
C7 C 0.0841(4) 0.1917(4) 0.09435(19) 0.0837(19) Uani 1 1 d . . .
C8 C 0.1507(4) 0.1843(4) 0.1127(2) 0.087(2) Uani 1 1 d . . .
C9 C 0.6785(4) 0.1131(3) -0.03663(13) 0.0622(12) Uani 1 1 d . . .
C10 C 0.7187(3) 0.1052(3) -0.00678(13) 0.0606(12) Uani 1 1 d . . .
C11 C 0.4419(3) 0.1023(3) 0.00003(13) 0.0617(12) Uani 1 1 d . . .
C12 C 0.4830(4) 0.1127(4) 0.03151(14) 0.0676(14) Uani 1 1 d . . .
O1 O 0.2827(3) 0.1783(3) 0.02322(14) 0.0959(15) Uani 1 1 d . . .
O2 O 0.1474(5) 0.1079(7) 0.0215(2) 0.185(4) Uani 1 1 d . . .
O3 O 0.2916(4) 0.0630(3) 0.05067(14) 0.1097(19) Uani 1 1 d . . .
O4 O 0.1590(5) -0.0203(5) 0.0495(2) 0.178(4) Uani 1 1 d . . .
O5 O 0.3815(3) 0.2251(2) 0.07758(9) 0.0738(11) Uani 1 1 d . . .
O6 O 0.4445(3) 0.3494(2) 0.09848(9) 0.0724(11) Uani 1 1 d . . .
O7 O 0.4559(3) 0.2844(3) 0.02492(9) 0.0683(10) Uani 1 1 d . . .
O8 O 0.5155(3) 0.4132(3) 0.04346(10) 0.0720(11) Uani 1 1 d . . .
O9 O 0.4274(2) 0.4820(2) 0.12252(10) 0.0691(10) Uani 1 1 d . . .
O10 O 0.2952(2) 0.4206(2) 0.13673(9) 0.0676(10) Uani 1 1 d . . .
O11 O 0.3785(2) 0.4316(3) 0.06393(9) 0.0708(10) Uani 1 1 d . . .
O12 O 0.2492(2) 0.3665(3) 0.07963(10) 0.0724(11) Uani 1 1 d . . .
O13 O 0.0872(2) 0.2596(3) 0.09754(12) 0.0814(12) Uani 1 1 d . . .
O14 O 0.0328(3) 0.1324(4) 0.07967(17) 0.115(2) Uani 1 1 d . . .
O15 O 0.2022(3) 0.2499(3) 0.12687(11) 0.0769(11) Uani 1 1 d . . .
O16 O 0.1493(3) 0.1186(3) 0.11318(18) 0.116(2) Uani 1 1 d . . .
O17 O 0.7287(3) 0.1566(2) -0.05714(10) 0.0677(10) Uani 1 1 d . . .
O18 O 0.6043(2) 0.0783(2) -0.03826(10) 0.0693(10) Uani 1 1 d . . .
O19 O 0.7946(2) 0.1320(2) -0.00832(10) 0.0710(10) Uani 1 1 d . . .
O20 O 0.6733(2) 0.0738(3) 0.01569(10) 0.0747(10) Uani 1 1 d . . .
O21 O 0.4581(3) 0.0674(3) -0.02054(10) 0.0756(11) Uani 1 1 d . . .
O22 O 0.3905(3) 0.1279(3) -0.00157(9) 0.0697(10) Uani 1 1 d . . .
O23 O 0.5328(3) 0.0876(3) 0.03476(10) 0.0720(11) Uani 1 1 d . . .
O24 O 0.4643(3) 0.1496(3) 0.05191(9) 0.0745(11) Uani 1 1 d . . .
O1W O 0.0270(3) 0.9730(3) 0.0833 0.123(3) Uani 1 2 d S T P
C1C C 0.0000 0.0237(5) 0.1667 0.109(4) Uani 1 2 d DS T P
H1C H 0.0000 -0.0268 0.1667 0.130 Uiso 1 2 calc R U P
N2C N 0.0498(5) 0.0868(7) 0.1841(2) 0.162(4) Uani 1 1 d D . .
H2C H 0.0866 0.0899 0.1974 0.194 Uiso 1 1 calc R U .
C3C C 0.0313(6) 0.1453(5) 0.1768(2) 0.128(4) Uani 1 1 d D . .
H3C H 0.0579 0.1997 0.1848 0.154 Uiso 1 1 calc R U .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0026 0.0014 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3062 0.5595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3237 0.6541 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0052 0.0029 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0094 0.0053 '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'
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
O3 Cr1 O1 82.3(3) . .
O3 Cr1 O22 91.5(2) . .
O1 Cr1 O22 93.2(2) . .
O3 Cr1 O5 95.4(2) . .
O1 Cr1 O5 93.3(2) . .
O22 Cr1 O5 171.1(2) . .
O3 Cr1 O24 92.0(3) . .
O1 Cr1 O24 173.4(2) . .
O22 Cr1 O24 83.55(16) . .
O5 Cr1 O24 90.58(18) . .
O3 Cr1 O7 174.8(3) . .
O1 Cr1 O7 92.9(2) . .
O22 Cr1 O7 90.65(17) . .
O5 Cr1 O7 82.91(15) . .
O24 Cr1 O7 92.9(2) . .
O15 Cr2 O13 82.98(19) . .
O15 Cr2 O17 173.24(18) . 6_565
O13 Cr2 O17 90.71(19) . 6_565
O15 Cr2 O19 95.72(18) . 6_565
O13 Cr2 O19 95.92(19) . 6_565
O17 Cr2 O19 82.47(16) 6_565 6_565
O15 Cr2 O12 90.86(19) . .
O13 Cr2 O12 90.19(18) . .
O17 Cr2 O12 91.60(18) 6_565 .
O19 Cr2 O12 171.52(18) 6_565 .
O15 Cr2 O10 91.37(18) . .
O13 Cr2 O10 171.75(17) . .
O17 Cr2 O10 95.16(18) 6_565 .
O19 Cr2 O10 90.61(17) 6_565 .
O12 Cr2 O10 83.86(16) . .
O18 Mn3 O18 144.0(2) 8 .
O18 Mn3 O23 104.18(17) 8 8
O18 Mn3 O23 88.01(16) . 8
O18 Mn3 O23 88.01(16) 8 .
O18 Mn3 O23 104.18(17) . .
O23 Mn3 O23 140.2(2) 8 .
O18 Mn3 O21 73.19(15) 8 8
O18 Mn3 O21 142.26(15) . 8
O23 Mn3 O21 71.43(14) 8 8
O23 Mn3 O21 76.44(16) . 8
O18 Mn3 O21 142.26(15) 8 .
O18 Mn3 O21 73.19(15) . .
O23 Mn3 O21 76.43(16) 8 .
O23 Mn3 O21 71.44(14) . .
O21 Mn3 O21 71.4(2) 8 .
O18 Mn3 O20 70.72(14) 8 8
O18 Mn3 O20 79.64(14) . 8
O23 Mn3 O20 76.94(15) 8 8
O23 Mn3 O20 142.02(15) . 8
O21 Mn3 O20 123.38(16) 8 8
O21 Mn3 O20 142.26(14) . 8
O18 Mn3 O20 79.64(14) 8 .
O18 Mn3 O20 70.72(14) . .
O23 Mn3 O20 142.02(15) 8 .
O23 Mn3 O20 76.94(15) . .
O21 Mn3 O20 142.26(14) 8 .
O21 Mn3 O20 123.39(16) . .
O20 Mn3 O20 68.7(2) 8 .
O8 Mn1 O8 110.1(2) . 7_665
O8 Mn1 O9 140.79(14) . .
O8 Mn1 O9 81.83(15) 7_665 .
O8 Mn1 O9 81.83(15) . 7_665
O8 Mn1 O9 140.79(14) 7_665 7_665
O9 Mn1 O9 112.9(2) . 7_665
O8 Mn1 O11 78.47(15) . .
O8 Mn1 O11 143.83(14) 7_665 .
O9 Mn1 O11 71.89(14) . .
O9 Mn1 O11 74.01(15) 7_665 .
O8 Mn1 O11 143.83(14) . 7_665
O8 Mn1 O11 78.47(15) 7_665 7_665
O9 Mn1 O11 74.01(15) . 7_665
O9 Mn1 O11 71.89(14) 7_665 7_665
O11 Mn1 O11 115.9(2) . 7_665
O8 Mn1 O6 75.25(16) . 7_665
O8 Mn1 O6 71.55(14) 7_665 7_665
O9 Mn1 O6 142.15(14) . 7_665
O9 Mn1 O6 76.20(14) 7_665 7_665
O11 Mn1 O6 142.53(13) . 7_665
O11 Mn1 O6 74.65(16) 7_665 7_665
O8 Mn1 O6 71.55(14) . .
O8 Mn1 O6 75.25(16) 7_665 .
O9 Mn1 O6 76.20(14) . .
O9 Mn1 O6 142.15(14) 7_665 .
O11 Mn1 O6 74.65(16) . .
O11 Mn1 O6 142.53(13) 7_665 .
O6 Mn1 O6 120.2(2) 7_665 .
O2 C1 O1 127.2(16) . .
O2 C1 C2 120.0(14) . .
O1 C1 C2 112.8(9) . .
O4 C2 O3 122.4(14) . .
O4 C2 C1 123.5(13) . .
O3 C2 C1 114.1(8) . .
O6 C3 O5 128.3(5) . .
O6 C3 C4 117.1(5) . .
O5 C3 C4 114.6(5) . .
O8 C4 O7 127.5(5) . .
O8 C4 C3 118.0(5) . .
O7 C4 C3 114.5(4) . .
O9 C5 O10 125.8(5) . .
O9 C5 C6 117.0(5) . .
O10 C5 C6 117.3(4) . .
O11 C6 O12 124.5(5) . .
O11 C6 C5 120.7(5) . .
O12 C6 C5 114.7(5) . .
O14 C7 O13 126.7(7) . .
O14 C7 C8 119.3(6) . .
O13 C7 C8 113.9(6) . .
O16 C8 O15 126.0(7) . .
O16 C8 C7 119.3(6) . .
O15 C8 C7 114.6(6) . .
O18 C9 O17 126.7(6) . .
O18 C9 C10 119.0(5) . .
O17 C9 C10 114.3(5) . .
O20 C10 O19 127.5(5) . .
O20 C10 C9 117.0(5) . .
O19 C10 C9 115.5(5) . .
O21 C11 O22 126.5(5) . .
O21 C11 C12 118.0(5) . .
O22 C11 C12 115.3(5) . .
O23 C12 O24 126.1(5) . .
O23 C12 C11 118.5(5) . .
O24 C12 C11 115.3(5) . .
C1 O1 Cr1 115.9(8) . .
C2 O3 Cr1 114.8(7) . .
C3 O5 Cr1 114.3(4) . .
C3 O6 Mn1 114.3(3) . .
C4 O7 Cr1 113.7(3) . .
C4 O8 Mn1 116.5(3) . .
C5 O9 Mn1 115.4(4) . .
C5 O10 Cr2 111.2(3) . .
C6 O11 Mn1 112.7(4) . .
C6 O12 Cr2 112.2(4) . .
C7 O13 Cr2 114.0(4) . .
C8 O15 Cr2 113.3(5) . .
C9 O17 Cr2 113.7(4) . 2_654
C9 O18 Mn3 119.9(4) . .
C10 O19 Cr2 113.2(4) . 2_654
C10 O20 Mn3 111.0(4) . .
C11 O21 Mn3 111.1(3) . .
C11 O22 Cr1 112.8(3) . .
C12 O23 Mn3 117.0(4) . .
C12 O24 Cr1 112.5(4) . .
N2C C1C N2C 114.0(12) . 12
N2C C1C H1C 123.0 . .
N2C C1C H1C 123.0 12 .
C1C N2C C3C 104.2(8) . .
C1C N2C H2C 127.9 . .
C3C N2C H2C 127.9 . .
N2C C3C C3C 108.8(5) . 12
N2C C3C H3C 125.6 . .
C3C C3C H3C 125.6 12 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cr1 O3 1.932(5) .
Cr1 O1 1.947(5) .
Cr1 O22 1.966(4) .
Cr1 O5 1.975(4) .
Cr1 O24 1.977(4) .
Cr1 O7 1.978(4) .
Cr2 O15 1.950(4) .
Cr2 O13 1.963(4) .
Cr2 O17 1.977(4) 6_565
Cr2 O19 1.978(4) 6_565
Cr2 O12 1.981(4) .
Cr2 O10 1.986(4) .
Mn3 O18 2.200(4) 8
Mn3 O18 2.200(4) .
Mn3 O23 2.207(4) 8
Mn3 O23 2.207(4) .
Mn3 O21 2.421(4) 8
Mn3 O21 2.421(4) .
Mn3 O20 2.448(4) 8
Mn3 O20 2.448(4) .
Mn1 O8 2.261(4) .
Mn1 O8 2.261(4) 7_665
Mn1 O9 2.280(4) .
Mn1 O9 2.280(4) 7_665
Mn1 O11 2.328(4) .
Mn1 O11 2.328(4) 7_665
Mn1 O6 2.360(4) 7_665
Mn1 O6 2.360(4) .
C1 O2 1.198(11) .
C1 O1 1.264(13) .
C1 C2 1.536(19) .
C2 O4 1.208(12) .
C2 O3 1.284(14) .
C3 O6 1.210(7) .
C3 O5 1.255(7) .
C3 C4 1.570(7) .
C4 O8 1.239(7) .
C4 O7 1.268(7) .
C5 O9 1.242(6) .
C5 O10 1.275(6) .
C5 C6 1.525(8) .
C6 O11 1.206(7) .
C6 O12 1.294(6) .
C7 O14 1.226(8) .
C7 O13 1.256(8) .
C7 C8 1.547(10) .
C8 O16 1.224(8) .
C8 O15 1.281(8) .
C9 O18 1.212(7) .
C9 O17 1.256(7) .
C9 C10 1.542(8) .
C10 O20 1.234(7) .
C10 O19 1.256(7) .
C11 O21 1.232(7) .
C11 O22 1.281(7) .
C11 C12 1.532(8) .
C12 O23 1.249(7) .
C12 O24 1.277(7) .
O17 Cr2 1.977(4) 2_654
O19 Cr2 1.979(4) 2_654
C1C N2C 1.320(10) .
C1C N2C 1.320(10) 12
C1C H1C 0.9500 .
N2C C3C 1.347(12) .
N2C H2C 0.8800 .
C3C C3C 1.347(17) 12
C3C H3C 0.9500 .
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
O2 C1 C2 O4 1(2) . .
O1 C1 C2 O4 -177.0(11) . .
O2 C1 C2 O3 -178.1(10) . .
O1 C1 C2 O3 3.9(15) . .
O6 C3 C4 O8 -4.0(8) . .
O5 C3 C4 O8 177.4(5) . .
O6 C3 C4 O7 175.4(5) . .
O5 C3 C4 O7 -3.2(7) . .
O9 C5 C6 O11 -3.7(8) . .
O10 C5 C6 O11 175.6(5) . .
O9 C5 C6 O12 178.7(5) . .
O10 C5 C6 O12 -2.1(8) . .
O14 C7 C8 O16 -2.8(13) . .
O13 C7 C8 O16 174.3(8) . .
O14 C7 C8 O15 179.0(7) . .
O13 C7 C8 O15 -4.0(10) . .
O18 C9 C10 O20 -10.4(8) . .
O17 C9 C10 O20 169.5(5) . .
O18 C9 C10 O19 169.6(5) . .
O17 C9 C10 O19 -10.5(7) . .
O21 C11 C12 O23 2.0(9) . .
O22 C11 C12 O23 178.8(5) . .
O21 C11 C12 O24 179.7(6) . .
O22 C11 C12 O24 -3.5(8) . .
O2 C1 O1 Cr1 179.2(10) . .
C2 C1 O1 Cr1 -2.9(12) . .
O4 C2 O3 Cr1 178.0(10) . .
C1 C2 O3 Cr1 -2.9(12) . .
O6 C3 O5 Cr1 -177.4(5) . .
C4 C3 O5 Cr1 0.9(6) . .
O5 C3 O6 Mn1 -167.1(5) . .
C4 C3 O6 Mn1 14.5(6) . .
O8 C4 O7 Cr1 -177.0(5) . .
C3 C4 O7 Cr1 3.6(6) . .
O7 C4 O8 Mn1 171.1(4) . .
C3 C4 O8 Mn1 -9.6(6) . .
O10 C5 O9 Mn1 171.4(4) . .
C6 C5 O9 Mn1 -9.4(7) . .
O9 C5 O10 Cr2 -173.4(5) . .
C6 C5 O10 Cr2 7.4(6) . .
O12 C6 O11 Mn1 -168.5(5) . .
C5 C6 O11 Mn1 14.0(7) . .
O11 C6 O12 Cr2 178.0(5) . .
C5 C6 O12 Cr2 -4.5(6) . .
O14 C7 O13 Cr2 -172.9(7) . .
C8 C7 O13 Cr2 10.3(8) . .
O16 C8 O15 Cr2 177.5(8) . .
C7 C8 O15 Cr2 -4.4(8) . .
O18 C9 O17 Cr2 -170.1(5) . 2_654
C10 C9 O17 Cr2 9.9(6) . 2_654
O17 C9 O18 Mn3 176.7(4) . .
C10 C9 O18 Mn3 -3.3(7) . .
O20 C10 O19 Cr2 -174.8(5) . 2_654
C9 C10 O19 Cr2 5.2(6) . 2_654
O19 C10 O20 Mn3 -163.7(5) . .
C9 C10 O20 Mn3 16.3(6) . .
O22 C11 O21 Mn3 -163.8(5) . .
C12 C11 O21 Mn3 12.5(7) . .
O21 C11 O22 Cr1 174.7(5) . .
C12 C11 O22 Cr1 -1.8(7) . .
O24 C12 O23 Mn3 165.1(5) . .
C11 C12 O23 Mn3 -17.5(7) . .
O23 C12 O24 Cr1 -175.7(5) . .
C11 C12 O24 Cr1 6.8(7) . .
N2C C1C N2C C3C -1.1(6) 12 .
C1C N2C C3C C3C 2.8(15) . 12
