#------------------------------------------------------------------------------
#$Date: 2016-03-25 15:55:50 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179943 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/38/7023867.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_7023867
loop_
_publ_author_name
'Clemente-León, Miguel'
'Coronado, Eugenio'
'López-Jordà, Maurici'
_publ_section_title
;
 2D and 3D bimetallic oxalate-based ferromagnets prepared by insertion of
 Mn(III)-salen type complexes.
;
_journal_issue                   14
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5100
_journal_page_last               5110
_journal_paper_doi               10.1039/c3dt32996h
_journal_volume                  42
_journal_year                    2013
_chemical_formula_sum            'C30 H32 Cr Mn2 N3 O16'
_chemical_formula_weight         852.47
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                101.420(4)
_cell_angle_beta                 95.207(4)
_cell_angle_gamma                93.581(4)
_cell_formula_units_Z            2
_cell_length_a                   9.5551(5)
_cell_length_b                   11.8076(5)
_cell_length_c                   15.8509(8)
_cell_measurement_reflns_used    3848
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      32.4386
_cell_measurement_theta_min      2.3950
_cell_volume                     1739.77(15)
_computing_data_collection       'CrysAlisPro (Oxford Diffraction Ltd.)'
_computing_molecular_graphics    'Wingx (Farrugia, 1999)'
_computing_publication_material  'Wingx (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 16.0267
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.912
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1077
_diffrn_reflns_av_unetI/netI     0.3287
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            33483
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         32.50
_diffrn_reflns_theta_min         2.40
_exptl_absorpt_coefficient_mu    1.099
_exptl_absorpt_correction_T_max  0.9573
_exptl_absorpt_correction_T_min  0.8524
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.41 (release 06-05-2009 CrysAlis171 .NET)
(compiled May 6 2009,17:20:42)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.627
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             870
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.797
_refine_diff_density_min         -0.590
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.716
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     473
_refine_ls_number_reflns         11477
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.716
_refine_ls_R_factor_all          0.1910
_refine_ls_R_factor_gt           0.0576
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0241P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0861
_refine_ls_wR_factor_ref         0.1023
_reflns_number_gt                3715
_reflns_number_total             11477
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt32996h.txt
_cod_data_source_block           419p1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7023867
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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
C1 C 0.4345(4) 0.5480(3) 0.1456(3) 0.0232(10) Uani 1 1 d . . .
C2 C 0.4958(4) 0.6373(3) 0.1102(3) 0.0262(10) Uani 1 1 d . . .
H2 H 0.4476 0.7049 0.1082 0.031 Uiso 1 1 calc R . .
C3 C 0.6240(5) 0.6276(4) 0.0785(3) 0.0346(12) Uani 1 1 d . . .
H3 H 0.6644 0.6886 0.0551 0.042 Uiso 1 1 calc R . .
C4 C 0.6944(4) 0.5307(4) 0.0803(3) 0.0309(11) Uani 1 1 d . . .
H4 H 0.7823 0.5244 0.0570 0.037 Uiso 1 1 calc R . .
C5 C 0.6406(5) 0.4434(3) 0.1150(3) 0.0291(11) Uani 1 1 d . . .
H5 H 0.6915 0.3771 0.1165 0.035 Uiso 1 1 calc R . .
C6 C 0.5099(4) 0.4507(3) 0.1486(3) 0.0225(10) Uani 1 1 d . . .
C7 C 0.4569(4) 0.3561(3) 0.1840(3) 0.0261(10) Uani 1 1 d . . .
H7 H 0.5100 0.2901 0.1777 0.031 Uiso 1 1 calc R . .
C8 C 0.2992(5) 0.2401(3) 0.2539(3) 0.0284(10) Uani 1 1 d . . .
C9 C 0.1896(4) 0.1644(3) 0.1835(2) 0.0251(10) Uani 1 1 d . . .
H9A H 0.2350 0.1376 0.1310 0.038 Uiso 1 1 calc R . .
H9B H 0.1118 0.2105 0.1703 0.038 Uiso 1 1 calc R . .
H9C H 0.1528 0.0973 0.2050 0.038 Uiso 1 1 calc R . .
C10 C 0.4275(4) 0.1709(3) 0.2699(3) 0.0240(10) Uani 1 1 d . . .
H10A H 0.4688 0.1464 0.2155 0.036 Uiso 1 1 calc R . .
H10B H 0.3971 0.1025 0.2920 0.036 Uiso 1 1 calc R . .
H10C H 0.4981 0.2200 0.3125 0.036 Uiso 1 1 calc R . .
C11 C 0.2271(4) 0.2808(3) 0.3342(3) 0.0276(10) Uani 1 1 d . . .
C12 C 0.1503(4) 0.1819(3) 0.3636(3) 0.0239(10) Uani 1 1 d . . .
H12A H 0.1065 0.2123 0.4161 0.036 Uiso 1 1 calc R . .
H12B H 0.2174 0.1263 0.3759 0.036 Uiso 1 1 calc R . .
H12C H 0.0772 0.1430 0.3178 0.036 Uiso 1 1 calc R . .
C13 C 0.3394(4) 0.3456(3) 0.4091(3) 0.0339(12) Uani 1 1 d . . .
H13A H 0.3896 0.4097 0.3904 0.051 Uiso 1 1 calc R . .
H13B H 0.4068 0.2914 0.4237 0.051 Uiso 1 1 calc R . .
H13C H 0.2921 0.3762 0.4602 0.051 Uiso 1 1 calc R . .
C14 C 0.0038(4) 0.3727(3) 0.3313(3) 0.0245(10) Uani 1 1 d . . .
H14 H -0.0313 0.3109 0.3559 0.029 Uiso 1 1 calc R . .
C15 C -0.0888(4) 0.4601(3) 0.3223(3) 0.0207(9) Uani 1 1 d . . .
C16 C -0.2204(4) 0.4506(3) 0.3544(3) 0.0252(10) Uani 1 1 d . . .
H16 H -0.2470 0.3832 0.3753 0.030 Uiso 1 1 calc R . .
C17 C -0.3107(4) 0.5354(4) 0.3562(3) 0.0302(11) Uani 1 1 d . . .
H17 H -0.3994 0.5279 0.3780 0.036 Uiso 1 1 calc R . .
C18 C -0.2696(4) 0.6333(4) 0.3252(3) 0.0331(12) Uani 1 1 d . . .
H18 H -0.3302 0.6945 0.3282 0.040 Uiso 1 1 calc R . .
C19 C -0.1449(4) 0.6441(3) 0.2906(3) 0.0301(11) Uani 1 1 d . . .
H19 H -0.1212 0.7114 0.2688 0.036 Uiso 1 1 calc R . .
C20 C -0.0515(4) 0.5563(3) 0.2870(3) 0.0214(10) Uani 1 1 d . . .
C30 C 0.4877(5) 0.0595(3) 0.0263(3) 0.0208(9) Uani 1 1 d . . .
C31 C -0.0198(5) 0.0504(3) -0.0188(3) 0.0283(11) Uani 1 1 d . . .
C32 C 0.3100(4) 0.0353(3) -0.2413(3) 0.0194(9) Uani 1 1 d . A .
C33 C 0.2137(4) -0.0779(3) -0.2642(3) 0.0198(9) Uani 1 1 d . A .
C34 C 0.5179(4) -0.0582(3) -0.4898(2) 0.0152(9) Uani 1 1 d . . .
C35 C -0.0116(5) 0.0498(3) -0.4636(3) 0.0255(10) Uani 1 1 d . . .
N1 N 0.3463(4) 0.3502(3) 0.2232(2) 0.0236(8) Uani 1 1 d . . .
N2 N 0.1309(3) 0.3686(3) 0.3095(2) 0.0212(8) Uani 1 1 d . . .
O1 O 0.3084(3) 0.5602(2) 0.17248(18) 0.0224(7) Uani 1 1 d . . .
O2 O 0.0655(3) 0.5708(2) 0.25217(18) 0.0237(7) Uani 1 1 d . . .
O10 O 0.3687(3) 0.0950(2) 0.01639(17) 0.0232(7) Uani 1 1 d . . .
O11 O 0.5904(3) 0.1122(2) 0.07792(17) 0.0241(7) Uani 1 1 d . . .
O12 O 0.0648(3) 0.0847(2) -0.06840(19) 0.0347(8) Uani 1 1 d . . .
O13 O 0.1291(3) -0.0974(2) -0.00220(19) 0.0345(8) Uani 1 1 d . . .
O14 O 0.3358(3) 0.0809(2) -0.16223(18) 0.0220(7) Uani 1 1 d . . .
O15 O 0.3570(3) 0.0735(2) -0.30295(17) 0.0217(7) Uani 1 1 d . . .
O16 O 0.1660(3) -0.1140(2) -0.20230(19) 0.0280(7) Uani 1 1 d . . .
O17 O 0.1909(3) -0.1240(2) -0.34327(19) 0.0266(7) Uani 1 1 d . . .
O18 O 0.4329(3) -0.1089(2) -0.45156(17) 0.0204(7) Uani 1 1 d . . .
O19 O 0.3680(3) 0.0949(2) -0.48524(17) 0.0205(6) Uani 1 1 d . . .
O20 O 0.0875(3) 0.0795(2) -0.40362(18) 0.0315(8) Uani 1 1 d . . .
O21 O 0.1271(3) -0.0951(2) -0.53105(18) 0.0318(8) Uani 1 1 d . . .
Mn2 Mn 0.26061(7) -0.01668(5) -0.42352(4) 0.01918(16) Uani 0.50 1 d P A 1
Cr1 Cr 0.26061(7) -0.01668(5) -0.42352(4) 0.01918(16) Uani 0.50 1 d P A 2
Mn3 Mn 0.23748(7) -0.01271(5) -0.08258(4) 0.02412(18) Uani 0.50 1 d P . 3
Cr2 Cr 0.23748(7) -0.01271(5) -0.08258(4) 0.02412(18) Uani 0.50 1 d P . 4
Mn1 Mn 0.21295(6) 0.47174(5) 0.23900(4) 0.01907(16) Uani 1 1 d . . .
N1A N 0.0678(4) 0.3769(3) 0.1018(3) 0.0343(10) Uani 1 1 d . . .
C1A C 0.0089(5) 0.3570(3) 0.0334(3) 0.0310(11) Uani 1 1 d . . .
C2A C -0.0675(5) 0.3343(3) -0.0532(3) 0.0335(12) Uani 1 1 d . . .
H2A1 H -0.1639 0.3022 -0.0508 0.050 Uiso 1 1 calc R . .
H2A2 H -0.0194 0.2786 -0.0925 0.050 Uiso 1 1 calc R . .
H2A3 H -0.0706 0.4068 -0.0742 0.050 Uiso 1 1 calc R . .
O1M O 0.3342(3) 0.5962(2) 0.35373(17) 0.0227(7) Uani 1 1 d . . .
C1M C 0.2651(5) 0.6348(3) 0.4300(3) 0.0343(12) Uani 1 1 d . . .
H1M1 H 0.1942 0.6875 0.4176 0.051 Uiso 1 1 calc R . .
H1M2 H 0.3349 0.6755 0.4770 0.051 Uiso 1 1 calc R . .
H1M3 H 0.2190 0.5677 0.4472 0.051 Uiso 1 1 calc R . .
O2M O 0.3862(3) 0.8089(3) 0.3205(2) 0.0368(8) Uani 1 1 d . . .
H2M H 0.4623 0.8293 0.3030 0.055 Uiso 1 1 calc R . .
C2M C 0.2705(5) 0.8391(4) 0.2681(3) 0.0378(12) Uani 1 1 d . . .
H2M1 H 0.1861 0.7886 0.2705 0.057 Uiso 1 1 calc R . .
H2M2 H 0.2930 0.8292 0.2081 0.057 Uiso 1 1 calc R . .
H2M3 H 0.2529 0.9200 0.2897 0.057 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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 C1 C6 124.0(4) . .
O1 C1 C2 118.1(4) . .
C6 C1 C2 117.9(4) . .
C3 C2 C1 120.6(4) . .
C3 C2 H2 119.7 . .
C1 C2 H2 119.7 . .
C4 C3 C2 120.4(4) . .
C4 C3 H3 119.8 . .
C2 C3 H3 119.8 . .
C5 C4 C3 121.0(4) . .
C5 C4 H4 119.5 . .
C3 C4 H4 119.5 . .
C4 C5 C6 120.1(4) . .
C4 C5 H5 119.9 . .
C6 C5 H5 119.9 . .
C1 C6 C5 119.9(4) . .
C1 C6 C7 122.0(4) . .
C5 C6 C7 118.1(4) . .
N1 C7 C6 127.4(4) . .
N1 C7 H7 116.3 . .
C6 C7 H7 116.3 . .
C11 C8 N1 105.7(3) . .
C11 C8 C10 113.4(4) . .
N1 C8 C10 110.1(3) . .
C11 C8 C9 108.7(4) . .
N1 C8 C9 109.2(3) . .
C10 C8 C9 109.7(3) . .
C8 C9 H9A 109.5 . .
C8 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C8 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C8 C10 H10A 109.5 . .
C8 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C8 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
C8 C11 C12 112.5(3) . .
C8 C11 N2 104.2(3) . .
C12 C11 N2 113.5(3) . .
C8 C11 C13 109.4(4) . .
C12 C11 C13 109.1(4) . .
N2 C11 C13 108.0(3) . .
C11 C12 H12A 109.5 . .
C11 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C11 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
C11 C13 H13A 109.5 . .
C11 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
C11 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
N2 C14 C15 126.7(4) . .
N2 C14 H14 116.7 . .
C15 C14 H14 116.7 . .
C20 C15 C16 119.7(4) . .
C20 C15 C14 122.9(4) . .
C16 C15 C14 117.3(4) . .
C17 C16 C15 121.7(4) . .
C17 C16 H16 119.2 . .
C15 C16 H16 119.2 . .
C16 C17 C18 118.2(4) . .
C16 C17 H17 120.9 . .
C18 C17 H17 120.9 . .
C19 C18 C17 122.0(4) . .
C19 C18 H18 119.0 . .
C17 C18 H18 119.0 . .
C18 C19 C20 120.4(4) . .
C18 C19 H19 119.8 . .
C20 C19 H19 119.8 . .
O2 C20 C15 124.5(4) . .
O2 C20 C19 117.6(4) . .
C15 C20 C19 117.9(4) . .
O10 C30 O11 125.6(3) . .
O10 C30 C30 117.8(5) . 2_655
O11 C30 C30 116.6(5) . 2_655
O13 C31 O12 125.1(4) 2 .
O13 C31 C31 118.5(6) 2 2
O12 C31 C31 116.3(6) . 2
O14 C32 O15 125.9(3) . .
O14 C32 C33 116.7(3) . .
O15 C32 C33 117.4(3) . .
O16 C33 O17 127.1(4) . .
O16 C33 C32 116.7(3) . .
O17 C33 C32 116.2(4) . .
O18 C34 O19 126.1(4) . 2_654
O18 C34 C34 117.9(4) . 2_654
O19 C34 C34 115.9(4) 2_654 2_654
O21 C35 O20 126.2(4) 2_554 .
O21 C35 C35 117.3(5) 2_554 2_554
O20 C35 C35 116.5(5) . 2_554
C7 N1 C8 121.3(3) . .
C7 N1 Mn1 124.1(3) . .
C8 N1 Mn1 114.3(2) . .
C14 N2 C11 121.8(3) . .
C14 N2 Mn1 123.4(3) . .
C11 N2 Mn1 114.8(2) . .
C1 O1 Mn1 128.3(3) . .
C20 O2 Mn1 128.2(2) . .
C30 O10 Mn3 112.7(2) . .
C30 O11 Cr2 112.4(2) . 2_655
C30 O11 Mn3 112.4(2) . 2_655
Cr2 O11 Mn3 0.00(4) 2_655 2_655
C31 O12 Mn3 112.9(3) . .
C31 O13 Mn3 112.6(3) 2 .
C32 O14 Mn3 113.0(2) . .
C32 O15 Mn2 112.0(2) . .
C33 O16 Mn3 113.7(2) . .
C33 O17 Mn2 113.0(2) . .
C34 O18 Mn2 112.7(3) . .
C34 O19 Mn2 113.1(2) 2_654 .
C35 O20 Mn2 112.9(3) . .
C35 O21 Mn2 113.2(3) 2_554 .
O21 Mn2 O18 97.75(11) . .
O21 Mn2 O19 95.23(11) . .
O18 Mn2 O19 80.31(10) . .
O21 Mn2 O20 80.06(11) . .
O18 Mn2 O20 175.99(12) . .
O19 Mn2 O20 96.49(11) . .
O21 Mn2 O17 95.81(11) . .
O18 Mn2 O17 93.35(11) . .
O19 Mn2 O17 167.93(11) . .
O20 Mn2 O17 90.23(11) . .
O21 Mn2 O15 167.81(11) . .
O18 Mn2 O15 93.73(11) . .
O19 Mn2 O15 90.73(10) . .
O20 Mn2 O15 88.72(11) . .
O17 Mn2 O15 79.37(10) . .
O16 Mn3 O12 97.18(11) . .
O16 Mn3 O10 160.76(11) . .
O12 Mn3 O10 95.57(11) . .
O16 Mn3 O13 100.88(11) . .
O12 Mn3 O13 79.53(12) . .
O10 Mn3 O13 95.57(11) . .
O16 Mn3 O14 79.96(11) . .
O12 Mn3 O14 96.46(12) . .
O10 Mn3 O14 84.34(10) . .
O13 Mn3 O14 175.97(12) . .
O16 Mn3 O11 88.94(11) . 2_655
O12 Mn3 O11 171.60(12) . 2_655
O10 Mn3 O11 80.02(10) . 2_655
O13 Mn3 O11 93.71(12) . 2_655
O14 Mn3 O11 90.25(11) . 2_655
O1 Mn1 O2 93.37(12) . .
O1 Mn1 N1 92.78(13) . .
O2 Mn1 N1 171.97(13) . .
O1 Mn1 N2 173.68(14) . .
O2 Mn1 N2 92.87(13) . .
N1 Mn1 N2 81.09(14) . .
O1 Mn1 O1M 84.53(11) . .
O2 Mn1 O1M 86.77(11) . .
N1 Mn1 O1M 98.95(12) . .
N2 Mn1 O1M 94.86(12) . .
O1 Mn1 N1A 86.63(12) . .
O2 Mn1 N1A 84.02(12) . .
N1 Mn1 N1A 91.21(13) . .
N2 Mn1 N1A 94.99(13) . .
O1M Mn1 N1A 166.83(11) . .
C1A N1A Mn1 164.2(4) . .
N1A C1A C2A 178.7(5) . .
C1A C2A H2A1 109.5 . .
C1A C2A H2A2 109.5 . .
H2A1 C2A H2A2 109.5 . .
C1A C2A H2A3 109.5 . .
H2A1 C2A H2A3 109.5 . .
H2A2 C2A H2A3 109.5 . .
C1M O1M Mn1 119.3(2) . .
O1M C1M H1M1 109.5 . .
O1M C1M H1M2 109.5 . .
H1M1 C1M H1M2 109.5 . .
O1M C1M H1M3 109.5 . .
H1M1 C1M H1M3 109.5 . .
H1M2 C1M H1M3 109.5 . .
C2M O2M H2M 109.5 . .
O2M C2M H2M1 109.5 . .
O2M C2M H2M2 109.5 . .
H2M1 C2M H2M2 109.5 . .
O2M C2M H2M3 109.5 . .
H2M1 C2M H2M3 109.5 . .
H2M2 C2M H2M3 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O1 1.321(5) .
C1 C6 1.400(6) .
C1 C2 1.410(5) .
C2 C3 1.368(5) .
C2 H2 0.9500 .
C3 C4 1.367(6) .
C3 H3 0.9500 .
C4 C5 1.356(5) .
C4 H4 0.9500 .
C5 C6 1.402(5) .
C5 H5 0.9500 .
C6 C7 1.432(5) .
C7 N1 1.278(5) .
C7 H7 0.9500 .
C8 C11 1.512(6) .
C8 N1 1.531(5) .
C8 C10 1.545(5) .
C8 C9 1.555(5) .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
C11 C12 1.513(5) .
C11 N2 1.514(5) .
C11 C13 1.566(5) .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C13 H13C 0.9800 .
C14 N2 1.294(5) .
C14 C15 1.420(5) .
C14 H14 0.9500 .
C15 C20 1.402(5) .
C15 C16 1.405(5) .
C16 C17 1.359(5) .
C16 H16 0.9500 .
C17 C18 1.392(6) .
C17 H17 0.9500 .
C18 C19 1.365(5) .
C18 H18 0.9500 .
C19 C20 1.407(5) .
C19 H19 0.9500 .
C20 O2 1.308(4) .
C30 O10 1.244(5) .
C30 O11 1.263(4) .
C30 C30 1.529(7) 2_655
C31 O13 1.254(5) 2
C31 O12 1.279(5) .
C31 C31 1.487(9) 2
C32 O14 1.258(4) .
C32 O15 1.260(5) .
C32 C33 1.536(5) .
C33 O16 1.255(5) .
C33 O17 1.257(4) .
C34 O18 1.248(4) .
C34 O19 1.266(4) 2_654
C34 C34 1.525(7) 2_654
C35 O21 1.260(5) 2_554
C35 O20 1.260(5) .
C35 C35 1.517(8) 2_554
N1 Mn1 1.972(3) .
N2 Mn1 1.980(3) .
O1 Mn1 1.878(3) .
O2 Mn1 1.887(3) .
O10 Mn3 2.075(3) .
O11 Cr2 2.085(3) 2_655
O11 Mn3 2.085(3) 2_655
O12 Mn3 2.073(3) .
O13 C31 1.254(5) 2
O13 Mn3 2.076(3) .
O14 Mn3 2.083(3) .
O15 Mn2 2.094(3) .
O16 Mn3 2.065(3) .
O17 Mn2 2.087(3) .
O18 Mn2 2.064(3) .
O19 C34 1.266(4) 2_654
O19 Mn2 2.066(3) .
O20 Mn2 2.076(3) .
O21 C35 1.260(5) 2_554
O21 Mn2 2.055(3) .
Mn3 O11 2.085(3) 2_655
Mn1 O1M 2.271(3) .
Mn1 N1A 2.490(4) .
N1A C1A 1.149(5) .
C1A C2A 1.461(6) .
C2A H2A1 0.9800 .
C2A H2A2 0.9800 .
C2A H2A3 0.9800 .
O1M C1M 1.438(4) .
C1M H1M1 0.9800 .
C1M H1M2 0.9800 .
C1M H1M3 0.9800 .
O2M C2M 1.429(5) .
O2M H2M 0.8400 .
C2M H2M1 0.9800 .
C2M H2M2 0.9800 .
C2M H2M3 0.9800 .
