#------------------------------------------------------------------------------
#$Date: 2016-03-25 15:55:50 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179943 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/38/7023870.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_7023870
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_absolute_configuration syn
_chemical_formula_sum            'C116 H109 Cr4 Mn8 N17 O62'
_chemical_formula_weight         3380.72
_chemical_name_systematic
;
?
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_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                 90.596(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            1
_cell_length_a                   9.2926(3)
_cell_length_b                   32.5571(12)
_cell_length_c                   11.8060(4)
_cell_measurement_reflns_used    8375
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      30.4989
_cell_measurement_theta_min      2.8670
_cell_volume                     3571.6(2)
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type
'SuperNova, Single source at offset), Sapphire3'
_diffrn_measurement_method       'ω and π scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0745
_diffrn_reflns_av_unetI/netI     0.0944
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       46
_diffrn_reflns_limit_k_min       -46
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            66345
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         30.57
_diffrn_reflns_theta_min         2.87
_exptl_absorpt_coefficient_mu    1.070
_exptl_absorpt_correction_T_max  0.9686
_exptl_absorpt_correction_T_min  0.8646
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.572
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1716
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.027
_refine_diff_density_min         -0.559
_refine_diff_density_rms         0.097
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.026(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     937
_refine_ls_number_reflns         21833
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0969
_refine_ls_R_factor_gt           0.0591
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0537P)²+0.5017P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1204
_refine_ls_wR_factor_ref         0.1421
_reflns_number_gt                15172
_reflns_number_total             21833
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c3dt32996h.txt
_cod_data_source_block           698mono
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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      P21
_cod_database_code               7023870
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -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
Cr1 Cr 0.49172(7) 0.25379(2) 0.04721(6) 0.01910(14) Uani 1 1 d .
Cr2 Cr 0.99151(7) 0.00491(2) -0.01118(6) 0.01996(15) Uani 1 1 d .
Mn1 Mn 0.99164(7) 0.338518(19) 0.04002(6) 0.02194(14) Uani 1 1 d .
Mn2 Mn 0.49230(7) 0.08874(2) 0.00374(6) 0.02144(14) Uani 1 1 d .
Mn3 Mn 0.24301(7) 0.91190(2) 0.42931(6) 0.02471(15) Uani 1 1 d .
Mn4 Mn 0.05660(7) 0.66840(2) 0.42196(6) 0.02601(15) Uani 1 1 d .
C1 C 0.7596(5) 0.28280(12) -0.0074(4) 0.0197(9) Uani 1 1 d .
C2 C 0.7167(4) 0.30486(13) 0.1032(3) 0.0188(8) Uani 1 1 d .
C3 C 0.2726(5) 0.30670(13) -0.0076(4) 0.0212(9) Uani 1 1 d .
C4 C 0.2256(4) 0.28348(12) 0.1008(4) 0.0192(8) Uani 1 1 d .
C5 C 0.9540(4) -0.07517(13) -0.0777(3) 0.0195(8) Uani 1 1 d .
C6 C 1.0504(4) -0.07636(14) 0.0288(4) 0.0211(9) Uani 1 1 d .
C7 C 0.7282(5) 0.03454(13) 0.0516(4) 0.0202(9) Uani 1 1 d .
C8 C 0.7698(4) 0.05740(13) -0.0590(4) 0.0194(8) Uani 1 1 d .
C9 C 0.2528(4) 0.03767(13) -0.0643(4) 0.0201(8) Uani 1 1 d .
C10 C 0.2131(5) 0.05535(13) 0.0523(4) 0.0197(8) Uani 1 1 d .
C11 C 0.4459(4) 0.17555(13) -0.0281(4) 0.0181(8) Uani 1 1 d .
C12 C 0.5356(4) 0.17212(13) 0.0830(4) 0.0183(8) Uani 1 1 d .
C100 C 0.4865(5) 0.87421(15) 0.5394(4) 0.0275(10) Uani 1 1 d .
C101 C 0.5426(5) 0.84148(17) 0.6021(4) 0.0382(12) Uani 1 1 d .
H101 H 0.4841 0.8180 0.6145 0.046 Uiso 1 1 calc R
C102 C 0.6814(6) 0.8421(2) 0.6470(5) 0.0491(15) Uani 1 1 d .
H102 H 0.7170 0.8190 0.6877 0.059 Uiso 1 1 calc R
C103 C 0.7677(6) 0.8762(2) 0.6328(4) 0.0453(14) Uani 1 1 d .
H103 H 0.8615 0.8771 0.6656 0.054 Uiso 1 1 calc R
C104 C 0.7168(5) 0.90894(19) 0.5709(4) 0.0362(11) Uani 1 1 d .
H104 H 0.7770 0.9322 0.5603 0.043 Uiso 1 1 calc R
C105 C 0.5777(5) 0.90885(16) 0.5229(4) 0.0301(10) Uani 1 1 d .
C106 C 0.5374(5) 0.94314(15) 0.4537(4) 0.0271(10) Uani 1 1 d .
H106 H 0.6084 0.9635 0.4401 0.033 Uiso 1 1 calc R
C107 C 0.3812(6) 0.98451(15) 0.3343(5) 0.0385(12) Uani 1 1 d .
H107 H 0.4448 1.0077 0.3592 0.046 Uiso 1 1 calc R
C108 C 0.4095(6) 0.9758(2) 0.2162(6) 0.0553(17) Uani 1 1 d .
H10A H 0.5107 0.9680 0.2077 0.083 Uiso 1 1 calc R
H10B H 0.3893 1.0003 0.1706 0.083 Uiso 1 1 calc R
H10C H 0.3477 0.9532 0.1906 0.083 Uiso 1 1 calc R
C109 C 0.2240(5) 0.99672(15) 0.3548(6) 0.0435(14) Uani 1 1 d .
H10D H 0.2152 1.0112 0.4280 0.052 Uiso 1 1 calc R
H10E H 0.1888 1.0151 0.2936 0.052 Uiso 1 1 calc R
C110 C 0.0120(5) 0.95650(14) 0.3137(4) 0.0273(10) Uani 1 1 d .
H110 H -0.0249 0.9807 0.2791 0.033 Uiso 1 1 calc R
C111 C -0.0790(5) 0.92112(13) 0.3149(4) 0.0240(9) Uani 1 1 d .
C112 C -0.2086(5) 0.92276(14) 0.2524(4) 0.0262(9) Uani 1 1 d .
H112 H -0.2334 0.9471 0.2125 0.031 Uiso 1 1 calc R
C113 C -0.2997(5) 0.88951(16) 0.2484(4) 0.0323(11) Uani 1 1 d .
H113 H -0.3882 0.8912 0.2076 0.039 Uiso 1 1 calc R
C114 C -0.2622(5) 0.85343(15) 0.3040(4) 0.0319(10) Uani 1 1 d .
H114 H -0.3240 0.8302 0.2989 0.038 Uiso 1 1 calc R
C115 C -0.1363(5) 0.85081(15) 0.3665(4) 0.0302(10) Uani 1 1 d .
H115 H -0.1123 0.8259 0.4039 0.036 Uiso 1 1 calc R
C116 C -0.0431(5) 0.88469(14) 0.3755(4) 0.0250(9) Uani 1 1 d .
C200 C -0.1958(5) 0.63685(14) 0.5340(4) 0.0282(10) Uani 1 1 d .
C201 C -0.2570(6) 0.62054(17) 0.6351(4) 0.0372(12) Uani 1 1 d .
H201 H -0.2048 0.6218 0.7046 0.045 Uiso 1 1 calc R
C202 C -0.3921(6) 0.60300(19) 0.6313(5) 0.0485(15) Uani 1 1 d .
H202 H -0.4317 0.5924 0.6991 0.058 Uiso 1 1 calc R
C203 C -0.4718(6) 0.60035(19) 0.5319(5) 0.0462(15) Uani 1 1 d .
H203 H -0.5633 0.5873 0.5312 0.055 Uiso 1 1 calc R
C204 C -0.4167(6) 0.61688(17) 0.4338(4) 0.0373(12) Uani 1 1 d .
H204 H -0.4722 0.6161 0.3658 0.045 Uiso 1 1 calc R
C205 C -0.2775(5) 0.63516(15) 0.4333(4) 0.0285(10) Uani 1 1 d .
C206 C -0.2299(5) 0.65199(14) 0.3281(4) 0.0288(10) Uani 1 1 d .
H206 H -0.2955 0.6514 0.2659 0.035 Uiso 1 1 calc R
C207 C -0.0709(5) 0.68590(17) 0.1995(4) 0.0350(12) Uani 1 1 d .
H207 H -0.1312 0.6719 0.1404 0.042 Uiso 1 1 calc R
C208 C -0.1027(6) 0.73098(17) 0.1976(4) 0.0412(13) Uani 1 1 d .
H20A H -0.2055 0.7354 0.2110 0.062 Uiso 1 1 calc R
H20B H -0.0772 0.7423 0.1236 0.062 Uiso 1 1 calc R
H20C H -0.0463 0.7447 0.2571 0.062 Uiso 1 1 calc R
C209 C 0.0881(5) 0.67564(19) 0.1794(4) 0.0377(12) Uani 1 1 d .
H20D H 0.0993 0.6463 0.1595 0.045 Uiso 1 1 calc R
H20E H 0.1266 0.6925 0.1170 0.045 Uiso 1 1 calc R
C210 C 0.2891(5) 0.70277(15) 0.2859(4) 0.0296(10) Uani 1 1 d .
H210 H 0.3257 0.7113 0.2148 0.035 Uiso 1 1 calc R
C211 C 0.3749(5) 0.71044(15) 0.3853(4) 0.0298(10) Uani 1 1 d .
C212 C 0.5034(6) 0.73257(17) 0.3725(5) 0.0400(13) Uani 1 1 d .
H212 H 0.5279 0.7427 0.2997 0.048 Uiso 1 1 calc R
C213 C 0.5947(6) 0.74001(19) 0.4627(5) 0.0453(14) Uani 1 1 d .
H213 H 0.6813 0.7551 0.4529 0.054 Uiso 1 1 calc R
C214 C 0.5571(6) 0.72492(18) 0.5684(5) 0.0431(13) Uani 1 1 d .
H214 H 0.6189 0.7301 0.6314 0.052 Uiso 1 1 calc R
C215 C 0.4323(5) 0.70252(17) 0.5847(4) 0.0353(11) Uani 1 1 d .
H215 H 0.4098 0.6927 0.6582 0.042 Uiso 1 1 calc R
C216 C 0.3393(5) 0.69434(15) 0.4938(4) 0.0300(10) Uani 1 1 d .
N10 N 0.4104(4) 0.94851(11) 0.4081(3) 0.0269(8) Uani 1 1 d .
N11 N 0.1400(4) 0.95810(11) 0.3559(3) 0.0283(9) Uani 1 1 d .
N21 N 0.1650(4) 0.68498(12) 0.2874(3) 0.0284(8) Uani 1 1 d .
N20 N -0.1036(4) 0.66811(13) 0.3110(3) 0.0272(8) Uani 1 1 d .
O1 O 0.7990(3) 0.33127(9) 0.1411(2) 0.0235(7) Uani 1 1 d .
O2 O 0.5963(3) 0.29404(9) 0.1441(2) 0.0218(6) Uani 1 1 d .
O3 O 0.8756(3) 0.29170(9) -0.0518(3) 0.0237(7) Uani 1 1 d .
O4 O 0.6689(3) 0.25638(9) -0.0440(2) 0.0224(6) Uani 1 1 d .
O5 O 0.3985(3) 0.29777(9) -0.0421(3) 0.0228(6) Uani 1 1 d .
O6 O 0.1891(3) 0.33147(9) -0.0502(3) 0.0258(7) Uani 1 1 d .
O7 O 0.3139(3) 0.25705(9) 0.1384(2) 0.0221(6) Uani 1 1 d .
O8 O 0.1078(3) 0.29235(9) 0.1417(3) 0.0231(6) Uani 1 1 d .
O9 O 0.9252(3) -0.10783(9) -0.1249(3) 0.0248(7) Uani 1 1 d .
O10 O 0.9126(3) -0.03986(9) -0.1086(3) 0.0224(6) Uani 1 1 d .
O11 O 1.0936(3) -0.11069(9) 0.0641(3) 0.0255(7) Uani 1 1 d .
O12 O 1.0778(3) -0.04182(9) 0.0730(3) 0.0207(6) Uani 1 1 d .
O13 O 0.8912(3) 0.04777(9) -0.0997(3) 0.0229(7) Uani 1 1 d .
O14 O 0.6839(3) 0.08297(10) -0.0968(2) 0.0248(7) Uani 1 1 d .
O15 O 0.8182(3) 0.00737(9) 0.0842(2) 0.0229(6) Uani 1 1 d .
O16 O 0.6160(3) 0.04367(10) 0.0992(3) 0.0241(7) Uani 1 1 d .
O17 O 0.3646(3) 0.04900(10) -0.1090(3) 0.0290(7) Uani 1 1 d .
O18 O 0.1643(3) 0.01197(9) -0.1070(3) 0.0239(7) Uani 1 1 d .
O19 O 0.3003(3) 0.07793(9) 0.1007(3) 0.0241(7) Uani 1 1 d .
O20 O 0.0901(3) 0.04411(9) 0.0897(2) 0.0208(6) Uani 1 1 d .
O21 O 0.4171(3) 0.14371(10) -0.0806(3) 0.0240(7) Uani 1 1 d .
O22 O 0.4113(3) 0.21149(9) -0.0555(2) 0.0225(6) Uani 1 1 d .
O23 O 0.5711(3) 0.13732(10) 0.1163(3) 0.0248(7) Uani 1 1 d .
O24 O 0.5671(3) 0.20561(9) 0.1309(2) 0.0219(6) Uani 1 1 d .
O100 O 0.3568(3) 0.87085(9) 0.4972(3) 0.0289(7) Uani 1 1 d .
O101 O 0.0719(3) 0.88164(10) 0.4418(3) 0.0301(7) Uani 1 1 d .
O200 O -0.0650(4) 0.65313(10) 0.5414(3) 0.0304(7) Uani 1 1 d .
O201 O 0.2233(3) 0.67153(11) 0.5122(3) 0.0301(7) Uani 1 1 d .
C1M C 0.1817(7) 0.9205(2) 0.6983(5) 0.0611(19) Uani 1 1 d .
H1M1 H 0.1776 0.9385 0.7648 0.092 Uiso 1 1 calc R
H1M2 H 0.2514 0.8985 0.7124 0.092 Uiso 1 1 calc R
H1M3 H 0.0864 0.9086 0.6839 0.092 Uiso 1 1 calc R
O1M O 0.2248(4) 0.94375(11) 0.6025(3) 0.0375(8) Uani 1 1 d .
C2M C 0.3189(6) 0.83901(17) 0.2501(5) 0.0492(15) Uani 1 1 d .
H2M1 H 0.3295 0.8309 0.1706 0.074 Uiso 1 1 calc R
H2M2 H 0.2444 0.8221 0.2852 0.074 Uiso 1 1 calc R
H2M3 H 0.4105 0.8350 0.2904 0.074 Uiso 1 1 calc R
O2M O 0.2782(3) 0.88142(10) 0.2560(3) 0.0306(7) Uani 1 1 d .
C3M C 0.5481(9) 0.0133(2) 0.6743(7) 0.083(3) Uani 1 1 d .
H3M1 H 0.5639 0.0394 0.7140 0.124 Uiso 1 1 calc R
H3M2 H 0.5691 0.0168 0.5937 0.124 Uiso 1 1 calc R
H3M3 H 0.6116 -0.0077 0.7066 0.124 Uiso 1 1 calc R
O3M O 0.4066(5) 0.00140(17) 0.6864(4) 0.0760(16) Uani 1 1 d .
N1A N 0.0267(5) 0.73965(13) 0.4731(4) 0.0349(9) Uani 1 1 d .
C1A C 0.0681(5) 0.76587(16) 0.5306(4) 0.0333(11) Uani 1 1 d .
C2A C 0.1222(8) 0.79883(17) 0.6021(5) 0.0563(18) Uani 1 1 d .
H2A1 H 0.2097 0.7897 0.6416 0.084 Uiso 1 1 calc R
H2A2 H 0.0490 0.8062 0.6577 0.084 Uiso 1 1 calc R
H2A3 H 0.1442 0.8228 0.5552 0.084 Uiso 1 1 calc R
N2A N 0.0892(5) 0.59878(14) 0.3808(4) 0.0398(10) Uani 1 1 d .
C3A C 0.0665(6) 0.56386(18) 0.3690(4) 0.0411(13) Uani 1 1 d .
C4A C 0.0383(8) 0.51974(17) 0.3530(5) 0.0577(17) Uani 1 1 d .
H4A1 H 0.0869 0.5101 0.2847 0.087 Uiso 1 1 calc R
H4A2 H -0.0656 0.5152 0.3448 0.087 Uiso 1 1 calc R
H4A3 H 0.0746 0.5045 0.4189 0.087 Uiso 1 1 calc R
N3A N 0.2330(5) 0.52561(13) 0.6027(4) 0.0374(10) Uani 1 1 d .
C6A C 0.1996(5) 0.55422(15) 0.6511(4) 0.0298(10) Uani 1 1 d .
C5A C 0.1574(6) 0.59192(15) 0.7098(4) 0.0353(11) Uani 1 1 d .
H5A1 H 0.2427 0.6048 0.7439 0.053 Uiso 1 1 calc R
H5A2 H 0.0883 0.5852 0.7692 0.053 Uiso 1 1 calc R
H5A3 H 0.1128 0.6109 0.6555 0.053 Uiso 1 1 calc R
N4A N -0.0445(12) 0.6539(2) 0.9295(5) 0.135(4) Uani 1 1 d .
C7A C 0.0582(7) 0.70206(17) 0.7772(5) 0.0452(14) Uani 1 1 d .
H7A1 H 0.0540 0.6885 0.7031 0.068 Uiso 1 1 calc R
H7A2 H 0.1583 0.7091 0.7957 0.068 Uiso 1 1 calc R
H7A3 H 0.0000 0.7271 0.7750 0.068 Uiso 1 1 calc R
C8A C 0.0037(9) 0.6750(2) 0.8613(5) 0.067(2) Uani 1 1 d .
N5A N 0.525(2) 0.9702(4) 0.9386(17) 0.133(7) Uiso 0.50 1 d PD
C9A C 0.5451(13) 0.8975(3) 0.8900(10) 0.048(3) Uiso 0.50 1 d PD
H9A1 H 0.5091 0.8948 0.8120 0.072 Uiso 0.50 1 calc PR
H9A2 H 0.5003 0.8765 0.9375 0.072 Uiso 0.50 1 calc PR
H9A3 H 0.6497 0.8939 0.8913 0.072 Uiso 0.50 1 calc PR
C10A C 0.5124(12) 0.9348(3) 0.9297(10) 0.041(3) Uiso 0.50 1 d PD
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
O5 Cr1 O22 90.95(12) . .
O5 Cr1 O24 173.48(13) . .
O22 Cr1 O24 83.30(12) . .
O5 Cr1 O4 92.39(13) . .
O22 Cr1 O4 90.41(12) . .
O24 Cr1 O4 90.75(13) . .
O5 Cr1 O7 83.56(12) . .
O22 Cr1 O7 93.37(13) . .
O24 Cr1 O7 93.66(12) . .
O4 Cr1 O7 174.50(13) . .
O5 Cr1 O2 92.20(13) . .
O22 Cr1 O2 172.90(13) . .
O24 Cr1 O2 93.85(12) . .
O4 Cr1 O2 83.12(12) . .
O7 Cr1 O2 93.30(12) . .
O20 Cr2 O13 94.40(13) 1_655 .
O20 Cr2 O15 90.34(12) 1_655 .
O13 Cr2 O15 83.68(12) . .
O20 Cr2 O12 90.61(12) 1_655 .
O13 Cr2 O12 174.56(13) . .
O15 Cr2 O12 94.19(12) . .
O20 Cr2 O18 83.99(12) 1_655 1_655
O13 Cr2 O18 89.82(13) . 1_655
O15 Cr2 O18 171.03(13) . 1_655
O12 Cr2 O18 92.81(13) . 1_655
O20 Cr2 O10 172.47(13) 1_655 .
O13 Cr2 O10 92.44(12) . .
O15 Cr2 O10 93.54(13) . .
O12 Cr2 O10 82.68(12) . .
O18 Cr2 O10 92.89(12) 1_655 .
O6 Mn1 O9 90.76(12) 1_655 2_755
O6 Mn1 O3 95.78(12) 1_655 .
O9 Mn1 O3 169.70(12) 2_755 .
O6 Mn1 O1 167.13(11) 1_655 .
O9 Mn1 O1 97.24(12) 2_755 .
O3 Mn1 O1 77.81(11) . .
O6 Mn1 O8 77.31(11) 1_655 1_655
O9 Mn1 O8 97.40(11) 2_755 1_655
O3 Mn1 O8 91.81(12) . 1_655
O1 Mn1 O8 91.62(11) . 1_655
O6 Mn1 O11 96.18(12) 1_655 2_755
O9 Mn1 O11 77.04(12) 2_755 2_755
O3 Mn1 O11 94.31(11) . 2_755
O1 Mn1 O11 95.43(12) . 2_755
O8 Mn1 O11 171.50(12) 1_655 2_755
O14 Mn2 O19 165.60(12) . .
O14 Mn2 O21 94.78(12) . .
O19 Mn2 O21 96.55(12) . .
O14 Mn2 O16 77.96(11) . .
O19 Mn2 O16 92.91(11) . .
O21 Mn2 O16 164.93(12) . .
O14 Mn2 O23 97.13(12) . .
O19 Mn2 O23 93.96(12) . .
O21 Mn2 O23 77.63(11) . .
O16 Mn2 O23 90.07(11) . .
O14 Mn2 O17 93.39(12) . .
O19 Mn2 O17 77.35(11) . .
O21 Mn2 O17 92.19(12) . .
O16 Mn2 O17 101.33(13) . .
O23 Mn2 O17 165.89(12) . .
O101 Mn3 O100 93.83(14) . .
O101 Mn3 N10 173.71(16) . .
O100 Mn3 N10 92.46(16) . .
O101 Mn3 N11 91.54(15) . .
O100 Mn3 N11 174.62(16) . .
N10 Mn3 N11 82.17(16) . .
O101 Mn3 O1M 95.55(14) . .
O100 Mn3 O1M 89.32(14) . .
N10 Mn3 O1M 84.60(14) . .
N11 Mn3 O1M 90.39(15) . .
O101 Mn3 O2M 88.38(14) . .
O100 Mn3 O2M 89.31(13) . .
N10 Mn3 O2M 91.62(14) . .
N11 Mn3 O2M 90.62(14) . .
O1M Mn3 O2M 175.92(13) . .
O201 Mn4 O200 95.04(14) . .
O201 Mn4 N21 90.97(14) . .
O200 Mn4 N21 173.92(15) . .
O201 Mn4 N20 172.54(15) . .
O200 Mn4 N20 92.36(15) . .
N21 Mn4 N20 81.61(15) . .
O201 Mn4 N2A 93.59(16) . .
O200 Mn4 N2A 88.82(15) . .
N21 Mn4 N2A 91.70(16) . .
N20 Mn4 N2A 87.47(17) . .
O201 Mn4 N1A 84.39(15) . .
O200 Mn4 N1A 89.70(14) . .
N21 Mn4 N1A 89.99(16) . .
N20 Mn4 N1A 94.75(16) . .
N2A Mn4 N1A 177.39(15) . .
O3 C1 O4 126.1(4) . .
O3 C1 C2 118.9(4) . .
O4 C1 C2 115.0(4) . .
O1 C2 O2 126.9(4) . .
O1 C2 C1 117.8(4) . .
O2 C2 C1 115.3(4) . .
O6 C3 O5 126.7(4) . .
O6 C3 C4 118.5(4) . .
O5 C3 C4 114.8(4) . .
O8 C4 O7 126.5(4) . .
O8 C4 C3 117.8(4) . .
O7 C4 C3 115.7(4) . .
O9 C5 O10 126.2(4) . .
O9 C5 C6 118.1(4) . .
O10 C5 C6 115.6(4) . .
O11 C6 O12 126.3(4) . .
O11 C6 C5 118.4(4) . .
O12 C6 C5 115.4(4) . .
O16 C7 O15 126.0(4) . .
O16 C7 C8 119.2(4) . .
O15 C7 C8 114.7(4) . .
O14 C8 O13 127.1(4) . .
O14 C8 C7 117.5(3) . .
O13 C8 C7 115.4(3) . .
O17 C9 O18 125.0(4) . .
O17 C9 C10 118.9(4) . .
O18 C9 C10 116.1(4) . .
O19 C10 O20 126.5(4) . .
O19 C10 C9 118.4(4) . .
O20 C10 C9 115.1(3) . .
O21 C11 O22 126.8(4) . .
O21 C11 C12 118.4(4) . .
O22 C11 C12 114.8(4) . .
O23 C12 O24 125.9(4) . .
O23 C12 C11 118.2(4) . .
O24 C12 C11 115.9(3) . .
O100 C100 C101 118.5(4) . .
O100 C100 C105 124.2(4) . .
C101 C100 C105 117.2(4) . .
C102 C101 C100 122.1(5) . .
C102 C101 H101 118.9 . .
C100 C101 H101 118.9 . .
C103 C102 C101 120.2(5) . .
C103 C102 H102 119.9 . .
C101 C102 H102 119.9 . .
C104 C103 C102 119.4(5) . .
C104 C103 H103 120.3 . .
C102 C103 H103 120.3 . .
C103 C104 C105 121.6(5) . .
C103 C104 H104 119.2 . .
C105 C104 H104 119.2 . .
C104 C105 C100 119.5(5) . .
C104 C105 C106 117.6(5) . .
C100 C105 C106 122.9(4) . .
N10 C106 C105 124.8(4) . .
N10 C106 H106 117.6 . .
C105 C106 H106 117.6 . .
C108 C107 N10 112.1(4) . .
C108 C107 C109 112.6(5) . .
N10 C107 C109 106.3(4) . .
C108 C107 H107 108.6 . .
N10 C107 H107 108.6 . .
C109 C107 H107 108.6 . .
C107 C108 H10A 109.5 . .
C107 C108 H10B 109.5 . .
H10A C108 H10B 109.5 . .
C107 C108 H10C 109.5 . .
H10A C108 H10C 109.5 . .
H10B C108 H10C 109.5 . .
N11 C109 C107 106.5(4) . .
N11 C109 H10D 110.4 . .
C107 C109 H10D 110.4 . .
N11 C109 H10E 110.4 . .
C107 C109 H10E 110.4 . .
H10D C109 H10E 108.6 . .
N11 C110 C111 125.0(4) . .
N11 C110 H110 117.5 . .
C111 C110 H110 117.5 . .
C112 C111 C116 119.4(4) . .
C112 C111 C110 117.9(4) . .
C116 C111 C110 122.8(4) . .
C113 C112 C111 120.8(4) . .
C113 C112 H112 119.6 . .
C111 C112 H112 119.6 . .
C112 C113 C114 119.9(4) . .
C112 C113 H113 120.1 . .
C114 C113 H113 120.1 . .
C115 C114 C113 120.8(5) . .
C115 C114 H114 119.6 . .
C113 C114 H114 119.6 . .
C114 C115 C116 120.7(4) . .
C114 C115 H115 119.7 . .
C116 C115 H115 119.7 . .
O101 C116 C115 118.7(4) . .
O101 C116 C111 122.9(4) . .
C115 C116 C111 118.4(4) . .
O200 C200 C205 123.8(4) . .
O200 C200 C201 117.8(4) . .
C205 C200 C201 118.4(4) . .
C202 C201 C200 119.8(5) . .
C202 C201 H201 120.1 . .
C200 C201 H201 120.1 . .
C201 C202 C203 122.2(5) . .
C201 C202 H202 118.9 . .
C203 C202 H202 118.9 . .
C204 C203 C202 119.1(5) . .
C204 C203 H203 120.4 . .
C202 C203 H203 120.4 . .
C203 C204 C205 120.7(5) . .
C203 C204 H204 119.6 . .
C205 C204 H204 119.6 . .
C200 C205 C204 119.8(4) . .
C200 C205 C206 123.4(4) . .
C204 C205 C206 116.9(4) . .
N20 C206 C205 125.1(4) . .
N20 C206 H206 117.4 . .
C205 C206 H206 117.4 . .
N20 C207 C208 110.9(4) . .
N20 C207 C209 105.1(4) . .
C208 C207 C209 113.7(4) . .
N20 C207 H207 109.0 . .
C208 C207 H207 109.0 . .
C209 C207 H207 109.0 . .
C207 C208 H20A 109.5 . .
C207 C208 H20B 109.5 . .
H20A C208 H20B 109.5 . .
C207 C208 H20C 109.5 . .
H20A C208 H20C 109.5 . .
H20B C208 H20C 109.5 . .
N21 C209 C207 106.1(4) . .
N21 C209 H20D 110.5 . .
C207 C209 H20D 110.5 . .
N21 C209 H20E 110.5 . .
C207 C209 H20E 110.5 . .
H20D C209 H20E 108.7 . .
N21 C210 C211 123.8(4) . .
N21 C210 H210 118.1 . .
C211 C210 H210 118.1 . .
C212 C211 C216 119.4(4) . .
C212 C211 C210 117.9(4) . .
C216 C211 C210 122.6(4) . .
C213 C212 C211 121.7(5) . .
C213 C212 H212 119.2 . .
C211 C212 H212 119.2 . .
C212 C213 C214 118.3(5) . .
C212 C213 H213 120.9 . .
C214 C213 H213 120.9 . .
C215 C214 C213 122.0(5) . .
C215 C214 H214 119.0 . .
C213 C214 H214 119.0 . .
C214 C215 C216 120.4(5) . .
C214 C215 H215 119.8 . .
C216 C215 H215 119.8 . .
O201 C216 C215 118.5(4) . .
O201 C216 C211 123.2(4) . .
C215 C216 C211 118.2(5) . .
C106 N10 C107 120.5(4) . .
C106 N10 Mn3 125.2(3) . .
C107 N10 Mn3 114.3(3) . .
C110 N11 C109 121.1(4) . .
C110 N11 Mn3 125.5(3) . .
C109 N11 Mn3 113.4(3) . .
C210 N21 C209 120.1(4) . .
C210 N21 Mn4 126.9(3) . .
C209 N21 Mn4 113.0(3) . .
C206 N20 C207 119.4(4) . .
C206 N20 Mn4 125.0(3) . .
C207 N20 Mn4 115.5(3) . .
C2 O1 Mn1 112.8(3) . .
C2 O2 Cr1 113.0(3) . .
C1 O3 Mn1 112.7(3) . .
C1 O4 Cr1 113.3(3) . .
C3 O5 Cr1 113.2(3) . .
C3 O6 Mn1 114.1(3) . 1_455
C4 O7 Cr1 112.7(3) . .
C4 O8 Mn1 112.2(3) . 1_455
C5 O9 Mn1 114.6(3) . 2_745
C5 O10 Cr2 112.9(3) . .
C6 O11 Mn1 111.8(3) . 2_745
C6 O12 Cr2 113.4(3) . .
C8 O13 Cr2 113.0(3) . .
C8 O14 Mn2 113.2(3) . .
C7 O15 Cr2 113.1(3) . .
C7 O16 Mn2 112.0(3) . .
C9 O17 Mn2 111.8(3) . .
C9 O18 Cr2 111.9(3) . 1_455
C10 O19 Mn2 113.2(3) . .
C10 O20 Cr2 112.8(3) . 1_455
C11 O21 Mn2 113.3(3) . .
C11 O22 Cr1 113.4(3) . .
C12 O23 Mn2 112.4(3) . .
C12 O24 Cr1 112.5(3) . .
C100 O100 Mn3 128.1(3) . .
C116 O101 Mn3 126.5(3) . .
C200 O200 Mn4 127.8(3) . .
C216 O201 Mn4 127.2(3) . .
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 . .
C1M O1M Mn3 119.4(3) . .
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 . .
C2M O2M Mn3 119.9(3) . .
O3M C3M H3M1 109.5 . .
O3M C3M H3M2 109.5 . .
H3M1 C3M H3M2 109.5 . .
O3M C3M H3M3 109.5 . .
H3M1 C3M H3M3 109.5 . .
H3M2 C3M H3M3 109.5 . .
C1A N1A Mn4 145.0(4) . .
N1A C1A C2A 179.2(6) . .
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 . .
C3A N2A Mn4 161.4(5) . .
N2A C3A C4A 179.5(7) . .
C3A C4A H4A1 109.5 . .
C3A C4A H4A2 109.5 . .
H4A1 C4A H4A2 109.5 . .
C3A C4A H4A3 109.5 . .
H4A1 C4A H4A3 109.5 . .
H4A2 C4A H4A3 109.5 . .
N3A C6A C5A 178.0(5) . .
C6A C5A H5A1 109.5 . .
C6A C5A H5A2 109.5 . .
H5A1 C5A H5A2 109.5 . .
C6A C5A H5A3 109.5 . .
H5A1 C5A H5A3 109.5 . .
H5A2 C5A H5A3 109.5 . .
C8A C7A H7A1 109.5 . .
C8A C7A H7A2 109.5 . .
H7A1 C7A H7A2 109.5 . .
C8A C7A H7A3 109.5 . .
H7A1 C7A H7A3 109.5 . .
H7A2 C7A H7A3 109.5 . .
N4A C8A C7A 177.9(11) . .
C10A C9A H9A1 109.5 . .
C10A C9A H9A2 109.5 . .
H9A1 C9A H9A2 109.5 . .
C10A C9A H9A3 109.5 . .
H9A1 C9A H9A3 109.5 . .
H9A2 C9A H9A3 109.5 . .
N5A C10A C9A 155.4(16) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cr1 O5 1.973(3) .
Cr1 O22 1.977(3) .
Cr1 O24 1.978(3) .
Cr1 O4 1.978(3) .
Cr1 O7 1.985(3) .
Cr1 O2 1.986(3) .
Cr2 O20 1.966(3) 1_655
Cr2 O13 1.972(3) .
Cr2 O15 1.977(3) .
Cr2 O12 1.982(3) .
Cr2 O18 1.987(3) 1_655
Cr2 O10 1.992(3) .
Mn1 O6 2.143(3) 1_655
Mn1 O9 2.153(3) 2_755
Mn1 O3 2.153(3) .
Mn1 O1 2.175(3) .
Mn1 O8 2.200(3) 1_655
Mn1 O11 2.203(3) 2_755
Mn2 O14 2.158(3) .
Mn2 O19 2.159(3) .
Mn2 O21 2.161(3) .
Mn2 O16 2.172(3) .
Mn2 O23 2.187(3) .
Mn2 O17 2.196(3) .
Mn3 O101 1.878(3) .
Mn3 O100 1.878(3) .
Mn3 N10 1.978(4) .
Mn3 N11 1.978(4) .
Mn3 O1M 2.300(3) .
Mn3 O2M 2.301(3) .
Mn4 O201 1.873(3) .
Mn4 O200 1.883(3) .
Mn4 N21 1.966(4) .
Mn4 N20 1.973(4) .
Mn4 N2A 2.338(4) .
Mn4 N1A 2.414(4) .
C1 O3 1.238(5) .
C1 O4 1.276(5) .
C1 C2 1.546(6) .
C2 O1 1.232(5) .
C2 O2 1.272(5) .
C3 O6 1.224(5) .
C3 O5 1.276(5) .
C3 C4 1.553(6) .
C4 O8 1.235(5) .
C4 O7 1.266(5) .
C5 O9 1.229(5) .
C5 O10 1.265(5) .
C5 C6 1.536(5) .
C6 O11 1.257(5) .
C6 O12 1.265(5) .
C7 O16 1.226(5) .
C7 O15 1.274(5) .
C7 C8 1.555(5) .
C8 O14 1.234(5) .
C8 O13 1.270(5) .
C9 O17 1.227(5) .
C9 O18 1.273(5) .
C9 C10 1.540(5) .
C10 O19 1.231(5) .
C10 O20 1.283(5) .
C11 O21 1.236(5) .
C11 O22 1.255(5) .
C11 C12 1.551(5) .
C12 O23 1.243(5) .
C12 O24 1.261(5) .
C100 O100 1.304(5) .
C100 C101 1.396(7) .
C100 C105 1.425(7) .
C101 C102 1.389(7) .
C101 H101 0.9500 .
C102 C103 1.381(8) .
C102 H102 0.9500 .
C103 C104 1.372(8) .
C103 H103 0.9500 .
C104 C105 1.406(7) .
C104 H104 0.9500 .
C105 C106 1.431(7) .
C106 N10 1.304(6) .
C106 H106 0.9500 .
C107 C108 1.449(9) .
C107 N10 1.484(6) .
C107 C109 1.536(7) .
C107 H107 1.0000 .
C108 H10A 0.9800 .
C108 H10B 0.9800 .
C108 H10C 0.9800 .
C109 N11 1.480(6) .
C109 H10D 0.9900 .
C109 H10E 0.9900 .
C110 N11 1.286(6) .
C110 C111 1.429(6) .
C110 H110 0.9500 .
C111 C112 1.407(6) .
C111 C116 1.422(6) .
C112 C113 1.375(7) .
C112 H112 0.9500 .
C113 C114 1.388(7) .
C113 H113 0.9500 .
C114 C115 1.379(7) .
C114 H114 0.9500 .
C115 C116 1.405(6) .
C115 H115 0.9500 .
C116 O101 1.322(5) .
C200 O200 1.328(5) .
C200 C205 1.405(6) .
C200 C201 1.429(6) .
C201 C202 1.379(7) .
C201 H201 0.9500 .
C202 C203 1.383(7) .
C202 H202 0.9500 .
C203 C204 1.381(7) .
C203 H203 0.9500 .
C204 C205 1.424(6) .
C204 H204 0.9500 .
C205 C206 1.432(6) .
C206 N20 1.303(6) .
C206 H206 0.9500 .
C207 N20 1.472(6) .
C207 C208 1.497(7) .
C207 C209 1.536(7) .
C207 H207 1.0000 .
C208 H20A 0.9800 .
C208 H20B 0.9800 .
C208 H20C 0.9800 .
C209 N21 1.487(6) .
C209 H20D 0.9900 .
C209 H20E 0.9900 .
C210 N21 1.290(6) .
C210 C211 1.435(6) .
C210 H210 0.9500 .
C211 C212 1.404(7) .
C211 C216 1.426(6) .
C212 C213 1.376(7) .
C212 H212 0.9500 .
C213 C214 1.389(8) .
C213 H213 0.9500 .
C214 C215 1.386(7) .
C214 H214 0.9500 .
C215 C216 1.396(6) .
C215 H215 0.9500 .
C216 O201 1.329(6) .
O6 Mn1 2.143(3) 1_455
O8 Mn1 2.200(3) 1_455
O9 Mn1 2.153(3) 2_745
O11 Mn1 2.203(3) 2_745
O18 Cr2 1.987(3) 1_455
O20 Cr2 1.966(3) 1_455
C1M O1M 1.422(6) .
C1M H1M1 0.9800 .
C1M H1M2 0.9800 .
C1M H1M3 0.9800 .
C2M O2M 1.434(6) .
C2M H2M1 0.9800 .
C2M H2M2 0.9800 .
C2M H2M3 0.9800 .
C3M O3M 1.380(8) .
C3M H3M1 0.9800 .
C3M H3M2 0.9800 .
C3M H3M3 0.9800 .
N1A C1A 1.154(6) .
C1A C2A 1.452(7) .
C2A H2A1 0.9800 .
C2A H2A2 0.9800 .
C2A H2A3 0.9800 .
N2A C3A 1.164(7) .
C3A C4A 1.472(8) .
C4A H4A1 0.9800 .
C4A H4A2 0.9800 .
C4A H4A3 0.9800 .
N3A C6A 1.137(6) .
C6A C5A 1.465(7) .
C5A H5A1 0.9800 .
C5A H5A2 0.9800 .
C5A H5A3 0.9800 .
N4A C8A 1.154(9) .
C7A C8A 1.423(9) .
C7A H7A1 0.9800 .
C7A H7A2 0.9800 .
C7A H7A3 0.9800 .
N5A C10A 1.162(13) .
C9A C10A 1.338(12) .
C9A H9A1 0.9800 .
C9A H9A2 0.9800 .
C9A H9A3 0.9800 .
