# Supplementary Material (ESI) for Dalton Transactions # This journal is (c) The Royal Society of Chemistry 2010 data_global _journal_name_full 'Dalton Trans.' _journal_coden_Cambridge 0222 _publ_contact_author_name 'Volodymyr N Kokozay' _publ_contact_author_email KOKOZAY@UNIV.KIEV.UA _publ_section_title ; Direct Synthesis of Heterometallic {MnII3CrIII4} Wheel by Destruction of Reineckes Salt ; loop_ _publ_author_name 'Volodymyr N Kokozay' 'Roman Boca' 'Ping Huang.' 'Oksana Nesterova' 'Valentyna V. Semenaka' ; D.V.Shevchenko ; 'Oleg V Shishkin' 'Stenbjorn Styring' 'Roman I. Zybatyuk' # Attachment 'Mn3Cr4_revised.cif' #\#CIF_1.1 # CIF produced by WinGX routine CIF_UPDATE # Created on 2008-09-11 at 04:31:31 # Using CIFtbx version 2.6.2 16 Jun 1998 # Dictionary name : cif_core.dic # Dictionary vers : 2.3 # Request file : c:\appls\wingx\files\archive.dat # CIF files read : koko257 # # CCDC ELECTRONIC DATA DEPOSITION FORM (CIF) # # This electronic data deposition form can be used: # # (a) WHEN SUBMITTING A PAPER TO A JOURNAL FOR PUBLICATION or # (b) WHEN SUBMITTING A PRIVATE COMMUNICATION TO THE CCDC # # A comprehensive archive of CIF resources is maintained by the IUCr # at its Chester office. This can be accessed # by anonymous ftp to ftp.iucr.org # or via the WWW at http://www.iucr.org/cif/home.html # If data items in this form are not available or not applicable # then ignore these items # A few items specific to CCDC input are indicated by _ccdc_ # # Submission and help information is provided at the end of this form #------------------------------------------------------------------------- #1 Global data block identification for start of deposition data_koko257 _database_code_depnum_ccdc_archive 'CCDC 718511' #TrackingRef 'Mn3Cr4_revised.cif' _audit_creation_date 2008-09-11T04:31:31-00:00 _audit_creation_method 'WinGX routine CIF_UPDATE' #----------------------------------------------------------------------------# # CHEMICAL INFORMATION # #----------------------------------------------------------------------------# _chemical_name_systematic ; ? ; _chemical_formula_sum 'C42 H78 Cr4 Mn3 N12 O18 S6' _chemical_formula_moiety 'C42 H78 Cr4 Mn3 N12 O18 S6' _chemical_formula_weight 1609.68 #----------------------------------------------------------------------------# # UNIT CELL INFORMATION # #----------------------------------------------------------------------------# loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' _cell_length_a 19.9241(5) _cell_length_b 22.2291(4) _cell_length_c 17.1570(4) _cell_angle_alpha 90 _cell_angle_beta 100.299(2) _cell_angle_gamma 90 _cell_volume 7476.3(3) _cell_formula_units_Z 4 _cell_measurement_temperature 100(2) #----------------------------------------------------------------------------# # CRYSTAL INFORMATION # #----------------------------------------------------------------------------# _exptl_crystal_density_diffrn 1.415 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3276 _exptl_crystal_size_max .3 _exptl_crystal_size_mid .2 _exptl_crystal_size_min .1 _exptl_special_details ; ? ; #----------------------------------------------------------------------------# # ABSORPTION CORRECTION # #----------------------------------------------------------------------------# _exptl_absorpt_coefficient_mu 1.279 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.32.24 (release 21-04-2008 CrysAlis171 .NET) (compiled Apr 21 2008,18:23:10) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_absorpt_correction_T_min 0.6 _exptl_absorpt_correction_T_max 0.8 #----------------------------------------------------------------------------# # DATA COLLECTION # #----------------------------------------------------------------------------# _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_monochromator graphite _diffrn_reflns_av_R_equivalents 0.0309 _diffrn_reflns_av_unetI/netI 0.0461 _diffrn_reflns_number 29020 _diffrn_reflns_limit_h_min -25 _diffrn_reflns_limit_h_max 25 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 28 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 22 _diffrn_reflns_theta_min 2.62 _diffrn_reflns_theta_max 27.5 _diffrn_reflns_theta_full 27.5 _diffrn_measured_fraction_theta_full 0.989 _diffrn_measured_fraction_theta_max 0.989 _reflns_number_total 8510 _reflns_number_gt 4839 _reflns_threshold_expression >2sigma(I) #----------------------------------------------------------------------------# # COMPUTER PROGRAMS USED # #----------------------------------------------------------------------------# _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' #----------------------------------------------------------------------------# # REFINEMENT INFORMATION # #----------------------------------------------------------------------------# _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.1100P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_number_reflns 8510 _refine_ls_number_parameters 422 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0878 _refine_ls_R_factor_gt 0.0578 _refine_ls_wR_factor_ref 0.1831 _refine_ls_wR_factor_gt 0.1745 _refine_ls_goodness_of_fit_ref 0.996 _refine_ls_restrained_S_all 0.996 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0 _refine_diff_density_max 0.739 _refine_diff_density_min -0.471 _refine_diff_density_rms 0.079 #----------------------------------------------------------------------------# # ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS # #----------------------------------------------------------------------------# 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 0 '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 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.1246 0.1234 '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_ _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 0.75 0.25 0.5 0.0405(2) Uani 1 2 d S . . Mn2 Mn 0.70287(4) 0.10984(3) 0.47094(4) 0.0632(2) Uani 1 1 d . . . Cr1 Cr 0.86146(3) 0.14837(3) 0.46769(4) 0.0524(2) Uani 1 1 d . . . Cr2 Cr 0.59056(3) 0.21263(3) 0.49332(4) 0.0561(2) Uani 1 1 d . . . S1A S 0.8794(3) -0.0059(3) 0.2749(3) 0.196(3) Uani 0.5 1 d P A 1 S1B S 0.9630(4) 0.0550(3) 0.2656(3) 0.181(2) Uani 0.5 1 d P . 2 S2 S 0.36440(11) 0.24715(11) 0.34448(11) 0.1318(7) Uani 1 1 d . . . S3 S 0.62219(14) -0.06537(10) 0.59088(11) 0.1559(11) Uani 1 1 d . . . O1 O 0.69056(12) 0.18210(11) 0.55024(14) 0.0491(6) Uani 1 1 d . . . O2 O 0.75886(14) 0.17663(11) 0.41627(14) 0.0547(7) Uani 1 1 d . . . O3 O 0.85327(13) 0.21792(13) 0.55312(14) 0.0563(7) Uani 1 1 d . . . O4 O 0.80104(19) 0.08839(13) 0.51045(19) 0.0763(9) Uani 1 1 d . . . O5 O 0.61024(15) 0.14414(14) 0.42489(17) 0.0664(8) Uani 1 1 d . . . O6 O 0.58938(15) 0.28175(15) 0.56915(17) 0.0692(8) Uani 1 1 d . . . O7A O 0.4533(4) 0.0985(4) 0.6723(5) 0.100(3) Uani 0.5 1 d P B 1 H7A H 0.4812 0.1087 0.7136 0.151 Uiso 0.5 1 d PR B 1 O7B O 0.5236(5) 0.0482(5) 0.6782(6) 0.128(4) Uani 0.5 1 d P B 2 H7B H 0.4994 0.042 0.7136 0.191 Uiso 0.5 1 d PR B 2 O8 O 0.7530(3) -0.0787(2) 0.2965(3) 0.151(2) Uani 1 1 d . . . H8 H 0.7226 -0.1058 0.2936 0.226 Uiso 1 1 d R . . O9A O 1.1181(7) 0.0890(6) 0.5752(8) 0.274(7) Uani 0.844(14) 1 d P C 1 H9A H 1.1272 0.1264 0.5757 0.411 Uiso 0.844(14) 1 d PR C 1 O9B O 1.0974(11) 0.1133(11) 0.6626(19) 0.095(13) Uani 0.156(14) 1 d P C 2 H9B H 1.1381 0.1001 0.6726 0.143 Uiso 0.156(14) 1 d PR C 2 N1 N 0.9340(3) 0.1120(2) 0.5684(3) 0.119(2) Uani 1 1 d . . . N2 N 0.8891(3) 0.0915(3) 0.3823(3) 0.1093(18) Uani 1 1 d . . . N3 N 0.6871(3) 0.07244(17) 0.3497(2) 0.0813(12) Uani 1 1 d . . . N4 N 0.56253(19) 0.16420(19) 0.5961(2) 0.0711(11) Uani 1 1 d . . . N5 N 0.4917(3) 0.2227(2) 0.4312(3) 0.1013(15) Uani 1 1 d . . . N6 N 0.6685(3) 0.0346(2) 0.5223(3) 0.1095(18) Uani 1 1 d . . . C1 C 0.8737(2) 0.1934(3) 0.6307(3) 0.0884(18) Uani 1 1 d . . . H1A H 0.8355 0.1701 0.6454 0.106 Uiso 1 1 calc R . . H1B H 0.8848 0.2266 0.6694 0.106 Uiso 1 1 calc R . . C2 C 0.9363(3) 0.1523(3) 0.6345(3) 0.0927(17) Uani 1 1 d . . . H2A H 0.9774 0.1779 0.6382 0.111 Uiso 1 1 calc R . . H2B H 0.9414 0.1282 0.6837 0.111 Uiso 1 1 calc R . . C3 C 0.9167(6) 0.0508(3) 0.5730(5) 0.147(3) Uani 1 1 d . . . H3A H 0.9403 0.0332 0.6235 0.176 Uiso 1 1 calc R . . H3B H 0.9302 0.0281 0.5286 0.176 Uiso 1 1 calc R . . C4 C 0.8350(4) 0.0481(3) 0.5679(4) 0.121(2) Uani 1 1 d . . . H4A H 0.8188 0.0067 0.5544 0.145 Uiso 1 1 calc R . . H4B H 0.8238 0.0583 0.6203 0.145 Uiso 1 1 calc R . . C5A C 0.8783(7) 0.0478(7) 0.3396(7) 0.103(4) Uani 0.5 1 d P A 1 C5B C 0.9229(7) 0.0807(5) 0.3310(7) 0.081(3) Uani 0.5 1 d P A 2 C6 C 0.7332(3) 0.17594(19) 0.3338(2) 0.0656(12) Uani 1 1 d . . . H6A H 0.7654 0.1975 0.3059 0.079 Uiso 1 1 calc R . . H6B H 0.689 0.1974 0.3231 0.079 Uiso 1 1 calc R . . C7 C 0.7236(3) 0.1129(2) 0.3023(3) 0.0749(13) Uani 1 1 d . . . H7C H 0.6977 0.1145 0.2474 0.09 Uiso 1 1 calc R . . H7D H 0.7689 0.0954 0.3002 0.09 Uiso 1 1 calc R . . C8 C 0.6131(4) 0.0684(3) 0.3274(4) 0.111(2) Uani 1 1 d . . . H8A H 0.5968 0.033 0.3535 0.134 Uiso 1 1 calc R . . H8B H 0.6008 0.0626 0.2694 0.134 Uiso 1 1 calc R . . C9 C 0.5789(3) 0.1227(3) 0.3499(3) 0.0955(18) Uani 1 1 d . . . H9C H 0.5803 0.1545 0.3098 0.115 Uiso 1 1 calc R . . H9D H 0.5305 0.1134 0.3508 0.115 Uiso 1 1 calc R . . C10 C 0.5673(3) 0.2714(3) 0.6411(3) 0.0925(17) Uani 1 1 d . . . H10A H 0.5371 0.3044 0.6522 0.111 Uiso 1 1 calc R . . H10B H 0.6069 0.2694 0.685 0.111 Uiso 1 1 calc R . . C11 C 0.5276(3) 0.2103(3) 0.6340(4) 0.0982(19) Uani 1 1 d . . . H11A H 0.5227 0.1965 0.6876 0.118 Uiso 1 1 calc R . . H11B H 0.4813 0.2165 0.6028 0.118 Uiso 1 1 calc R . . C12 C 0.6251(2) 0.1410(2) 0.6447(2) 0.0645(12) Uani 1 1 d . . . H12A H 0.6294 0.0978 0.6327 0.077 Uiso 1 1 calc R . . H12B H 0.621 0.1444 0.7012 0.077 Uiso 1 1 calc R . . C13 C 0.6891(2) 0.1729(2) 0.6325(2) 0.0618(11) Uani 1 1 d . . . H13A H 0.692 0.2124 0.6597 0.074 Uiso 1 1 calc R . . H13B H 0.7293 0.1489 0.6565 0.074 Uiso 1 1 calc R . . C14 C 0.5155(3) 0.1136(3) 0.5655(3) 0.0948(19) Uani 1 1 d . B . H14A H 0.4758 0.1313 0.53 0.114 Uiso 1 1 calc R . . H14B H 0.5396 0.0879 0.5322 0.114 Uiso 1 1 calc R . . C15 C 0.4888(4) 0.0737(4) 0.6219(5) 0.126(3) Uani 1 1 d . . . H15A H 0.4595 0.043 0.5907 0.151 Uiso 0.5 1 calc PR B 1 H15B H 0.528 0.0522 0.6534 0.151 Uiso 0.5 1 calc PR B 1 H15C H 0.4519 0.0949 0.64 0.151 Uiso 0.5 1 d PR B 2 H15D H 0.4681 0.0409 0.5887 0.151 Uiso 0.5 1 d PR B 2 C16 C 0.4388(3) 0.2325(3) 0.3958(3) 0.0833(15) Uani 1 1 d . . . C17 C 0.7218(4) 0.0094(3) 0.3566(4) 0.114(2) Uani 1 1 d . . . H17A H 0.7701 0.0142 0.3823 0.136 Uiso 1 1 calc R . . H17B H 0.6992 -0.0162 0.3914 0.136 Uiso 1 1 calc R . . C18 C 0.7194(6) -0.0221(3) 0.2795(5) 0.181(5) Uani 1 1 d . . . H18A H 0.6716 -0.0283 0.2531 0.217 Uiso 1 1 calc R . . H18B H 0.743 0.0021 0.244 0.217 Uiso 1 1 calc R . . C19 C 0.6501(3) -0.0072(3) 0.5508(3) 0.0950(18) Uani 1 1 d . . . C20 C 1.0611(6) 0.0849(6) 0.5995(10) 0.107(4) Uani 0.5 1 d P . . H20A H 1.0634 0.1065 0.6504 0.128 Uiso 0.844(14) 1 calc PR C 1 H20B H 1.0499 0.0422 0.6075 0.128 Uiso 0.844(14) 1 calc PR C 1 H20C H 1.042 0.0495 0.6204 0.128 Uiso 0.156(14) 1 d PR C 2 H20D H 1.0962 0.0707 0.5714 0.128 Uiso 0.156(14) 1 d PR C 2 C21 C 1.0120(3) 0.1109(4) 0.5408(5) 0.137(3) Uani 1 1 d . C . H21A H 1.0091 0.0878 0.491 0.165 Uiso 1 1 calc R . . H21B H 1.0258 0.1526 0.5307 0.165 Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Mn1 0.0460(4) 0.0331(4) 0.0422(4) 0.0019(3) 0.0074(3) -0.0085(3) Mn2 0.0769(5) 0.0464(4) 0.0661(4) -0.0064(3) 0.0125(3) -0.0199(3) Cr1 0.0555(4) 0.0467(4) 0.0533(4) -0.0017(3) 0.0047(3) 0.0063(3) Cr2 0.0571(4) 0.0568(4) 0.0575(4) 0.0045(3) 0.0182(3) -0.0143(3) S1A 0.160(4) 0.267(7) 0.151(4) -0.133(5) -0.002(3) 0.077(4) S1B 0.244(7) 0.175(5) 0.141(4) -0.035(4) 0.078(4) 0.060(4) S2 0.1206(14) 0.167(2) 0.0947(12) 0.0092(12) -0.0170(10) -0.0128(13) S3 0.239(3) 0.1282(16) 0.0836(11) 0.0283(11) -0.0165(13) -0.1009(17) O1 0.0544(15) 0.0477(15) 0.0444(14) 0.0099(11) 0.0071(11) -0.0116(12) O2 0.0823(19) 0.0383(13) 0.0407(14) 0.0020(11) 0.0031(13) -0.0069(13) O3 0.0506(15) 0.0781(19) 0.0385(14) 0.0022(13) 0.0036(11) -0.0015(13) O4 0.116(3) 0.0392(15) 0.073(2) 0.0148(14) 0.0149(18) 0.0048(16) O5 0.0622(18) 0.0646(19) 0.0664(18) -0.0018(15) -0.0045(14) -0.0168(14) O6 0.0703(19) 0.085(2) 0.0579(17) -0.0077(16) 0.0275(14) -0.0113(16) O7A 0.090(5) 0.118(6) 0.108(6) 0.039(5) 0.058(5) 0.007(5) O7B 0.106(6) 0.167(9) 0.106(7) 0.052(7) 0.007(5) -0.056(6) O8 0.207(6) 0.073(3) 0.158(5) -0.030(3) -0.006(4) 0.015(3) O9A 0.238(14) 0.321(15) 0.266(13) -0.014(11) 0.054(10) 0.049(11) O9B 0.052(15) 0.075(17) 0.15(3) -0.005(15) 0.009(14) 0.004(11) N1 0.139(5) 0.062(3) 0.126(4) -0.005(3) -0.058(4) 0.029(3) N2 0.128(4) 0.109(4) 0.086(3) -0.020(3) 0.007(3) 0.048(3) N3 0.125(4) 0.054(2) 0.064(2) -0.0196(19) 0.014(2) -0.033(2) N4 0.062(2) 0.091(3) 0.063(2) 0.019(2) 0.0175(19) -0.017(2) N5 0.099(4) 0.090(3) 0.120(4) 0.022(3) 0.034(3) 0.003(3) N6 0.147(5) 0.086(3) 0.102(4) -0.016(3) 0.042(3) -0.054(3) C1 0.063(3) 0.155(6) 0.045(2) 0.021(3) 0.004(2) -0.001(3) C2 0.101(4) 0.091(4) 0.076(4) 0.026(3) -0.012(3) 0.001(3) C3 0.231(10) 0.090(5) 0.107(5) 0.025(4) -0.006(6) 0.056(6) C4 0.173(7) 0.072(4) 0.120(5) 0.050(4) 0.031(5) 0.021(4) C5A 0.100(9) 0.137(12) 0.071(7) -0.027(8) 0.016(6) 0.043(9) C5B 0.094(8) 0.058(6) 0.087(8) -0.005(6) 0.010(6) -0.002(6) C6 0.092(3) 0.053(2) 0.048(2) -0.0061(19) 0.003(2) -0.018(2) C7 0.104(4) 0.065(3) 0.054(3) -0.012(2) 0.010(2) -0.012(3) C8 0.136(6) 0.107(5) 0.081(4) -0.018(4) -0.008(4) -0.062(4) C9 0.089(4) 0.101(4) 0.086(4) -0.011(3) -0.015(3) -0.026(3) C10 0.100(4) 0.124(5) 0.062(3) -0.001(3) 0.038(3) 0.003(4) C11 0.081(4) 0.137(5) 0.086(4) 0.041(4) 0.042(3) 0.010(4) C12 0.069(3) 0.074(3) 0.049(2) 0.015(2) 0.006(2) -0.012(2) C13 0.060(2) 0.076(3) 0.049(2) 0.012(2) 0.0087(19) -0.017(2) C14 0.072(3) 0.113(4) 0.093(4) 0.038(3) -0.006(3) -0.044(3) C15 0.105(5) 0.148(7) 0.119(6) 0.048(5) 0.004(5) -0.057(5) C16 0.095(4) 0.090(4) 0.070(3) 0.008(3) 0.029(3) -0.009(3) C17 0.175(7) 0.069(4) 0.094(4) -0.026(3) 0.016(4) -0.014(4) C18 0.338(14) 0.075(5) 0.106(6) -0.016(4) -0.024(7) 0.014(7) C19 0.119(5) 0.090(4) 0.070(3) -0.012(3) 0.002(3) -0.050(4) C20 0.050(6) 0.097(9) 0.168(13) -0.011(9) 0.002(8) 0.019(6) C21 0.091(5) 0.135(6) 0.175(7) -0.053(6) -0.006(5) 0.038(5) #----------------------------------------------------------------------------# # MOLECULAR GEOMETRY # #----------------------------------------------------------------------------# _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Mn1 O1 2.188(2) 7_656 ? Mn1 O1 2.188(2) . ? Mn1 O2 2.201(3) 7_656 ? Mn1 O2 2.201(3) . ? Mn1 O3 2.214(3) 7_656 ? Mn1 O3 2.214(3) . ? Mn2 O4 2.010(4) . ? Mn2 O5 2.022(3) . ? Mn2 N6 2.063(5) . ? Mn2 O1 2.147(3) . ? Mn2 O2 2.169(3) . ? Mn2 N3 2.210(4) . ? Cr1 O6 1.998(3) 7_656 ? Cr1 O4 2.020(3) . ? Cr1 N2 2.082(5) . ? Cr1 O3 2.157(3) . ? Cr1 O2 2.170(3) . ? Cr1 N1 2.199(4) . ? Cr2 O5 2.004(3) . ? Cr2 O6 2.016(3) . ? Cr2 N5 2.077(6) . ? Cr2 O3 2.143(3) 7_656 ? Cr2 O1 2.165(3) . ? Cr2 N4 2.221(3) . ? S1A C5A 1.632(13) . ? S1B C5B 1.596(13) . ? S2 C16 1.616(7) . ? S3 C19 1.610(6) . ? O1 C13 1.431(4) . ? O2 C6 1.416(5) . ? O3 C1 1.429(5) . ? O3 Cr2 2.143(3) 7_656 ? O4 C4 1.412(7) . ? O5 C9 1.409(6) . ? O6 C10 1.402(6) . ? O6 Cr1 1.998(3) 7_656 ? O7A C15 1.332(11) . ? O7A H7A 0.8499 . ? O7B C15 1.222(10) . ? O7B H7B 0.85 . ? O8 C18 1.430(9) . ? O8 H8 0.85 . ? O9A C20 1.281(15) . ? O9A H9A 0.8498 . ? O9B C20 1.35(3) . ? O9B H9B 0.8501 . ? N1 C3 1.408(9) . ? N1 C2 1.440(7) . ? N1 C21 1.704(10) . ? N2 C5A 1.214(14) . ? N2 C5B 1.224(13) . ? N3 C8 1.459(8) . ? N3 C7 1.486(6) . ? N3 C17 1.557(8) . ? N4 C11 1.456(7) . ? N4 C12 1.464(6) . ? N4 C14 1.498(6) . ? N5 C16 1.140(7) . ? N6 C19 1.141(7) . ? C1 C2 1.537(8) . ? C1 H1A 0.99 . ? C1 H1B 0.99 . ? C2 H2A 0.99 . ? C2 H2B 0.99 . ? C3 C4 1.615(11) . ? C3 H3A 0.99 . ? C3 H3B 0.99 . ? C4 H4A 0.99 . ? C4 H4B 0.99 . ? C6 C7 1.501(6) . ? C6 H6A 0.99 . ? C6 H6B 0.99 . ? C7 H7C 0.99 . ? C7 H7D 0.99 . ? C8 C9 1.471(9) . ? C8 H8A 0.99 . ? C8 H8B 0.99 . ? C9 H9C 0.99 . ? C9 H9D 0.99 . ? C10 C11 1.563(8) . ? C10 H10A 0.99 . ? C10 H10B 0.99 . ? C11 H11A 0.99 . ? C11 H11B 0.99 . ? C12 C13 1.507(6) . ? C12 H12A 0.99 . ? C12 H12B 0.99 . ? C13 H13A 0.99 . ? C13 H13B 0.99 . ? C14 C15 1.480(7) . ? C14 H14A 0.99 . ? C14 H14B 0.99 . ? C15 H15A 0.99 . ? C15 H15B 0.99 . ? C15 H15C 0.9701 . ? C15 H15D 0.9702 . ? C17 C18 1.490(9) . ? C17 H17A 0.99 . ? C17 H17B 0.99 . ? C18 H18A 0.99 . ? C18 H18B 0.99 . ? C20 C21 1.399(14) . ? C20 H20A 0.99 . ? C20 H20B 0.99 . ? C20 H20C 0.97 . ? C20 H20D 0.97 . ? C21 H21A 0.99 . ? C21 H21B 0.99 . ? 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 _geom_angle_publ_flag O1 Mn1 O1 180.00(9) 7_656 . ? O1 Mn1 O2 81.85(10) 7_656 7_656 ? O1 Mn1 O2 98.15(10) . 7_656 ? O1 Mn1 O2 98.15(10) 7_656 . ? O1 Mn1 O2 81.85(10) . . ? O2 Mn1 O2 180.0000(10) 7_656 . ? O1 Mn1 O3 98.29(10) 7_656 7_656 ? O1 Mn1 O3 81.71(10) . 7_656 ? O2 Mn1 O3 81.55(10) 7_656 7_656 ? O2 Mn1 O3 98.45(10) . 7_656 ? O1 Mn1 O3 81.71(10) 7_656 . ? O1 Mn1 O3 98.29(10) . . ? O2 Mn1 O3 98.45(10) 7_656 . ? O2 Mn1 O3 81.55(10) . . ? O3 Mn1 O3 180 7_656 . ? O4 Mn2 O5 170.53(12) . . ? O4 Mn2 N6 92.35(19) . . ? O5 Mn2 N6 97.1(2) . . ? O4 Mn2 O1 100.27(11) . . ? O5 Mn2 O1 76.46(11) . . ? N6 Mn2 O1 104.57(16) . . ? O4 Mn2 O2 76.31(11) . . ? O5 Mn2 O2 94.41(11) . . ? N6 Mn2 O2 167.21(19) . . ? O1 Mn2 O2 83.56(9) . . ? O4 Mn2 N3 101.19(16) . . ? O5 Mn2 N3 78.93(16) . . ? N6 Mn2 N3 95.44(17) . . ? O1 Mn2 N3 149.86(14) . . ? O2 Mn2 N3 81.25(12) . . ? O6 Cr1 O4 170.24(13) 7_656 . ? O6 Cr1 N2 92.5(2) 7_656 . ? O4 Cr1 N2 96.0(2) . . ? O6 Cr1 O3 76.03(11) 7_656 . ? O4 Cr1 O3 95.96(12) . . ? N2 Cr1 O3 167.2(2) . . ? O6 Cr1 O2 97.23(11) 7_656 . ? O4 Cr1 O2 76.08(12) . . ? N2 Cr1 O2 103.78(16) . . ? O3 Cr1 O2 83.60(9) . . ? O6 Cr1 N1 104.13(19) 7_656 . ? O4 Cr1 N1 79.8(2) . . ? N2 Cr1 N1 96.3(2) . . ? O3 Cr1 N1 81.29(16) . . ? O2 Cr1 N1 149.9(2) . . ? O5 Cr2 O6 169.49(12) . . ? O5 Cr2 N5 92.80(17) . . ? O6 Cr2 N5 97.41(18) . . ? O5 Cr2 O3 99.18(12) . 7_656 ? O6 Cr2 O3 75.99(11) . 7_656 ? N5 Cr2 O3 103.99(16) . 7_656 ? O5 Cr2 O1 76.43(11) . . ? O6 Cr2 O1 93.66(12) . . ? N5 Cr2 O1 167.68(17) . . ? O3 Cr2 O1 83.90(9) 7_656 . ? O5 Cr2 N4 101.56(15) . . ? O6 Cr2 N4 79.83(14) . . ? N5 Cr2 N4 96.30(17) . . ? O3 Cr2 N4 150.09(12) 7_656 . ? O1 Cr2 N4 80.31(12) . . ? C5B S1B S1B 144.6(7) . 2_755 ? C13 O1 Mn2 122.9(2) . . ? C13 O1 Cr2 108.1(2) . . ? Mn2 O1 Cr2 98.56(10) . . ? C13 O1 Mn1 126.5(2) . . ? Mn2 O1 Mn1 97.77(10) . . ? Cr2 O1 Mn1 97.20(9) . . ? C6 O2 Mn2 107.7(2) . . ? C6 O2 Cr1 123.3(3) . . ? Mn2 O2 Cr1 98.40(10) . . ? C6 O2 Mn1 127.1(2) . . ? Mn2 O2 Mn1 96.75(10) . . ? Cr1 O2 Mn1 97.40(10) . . ? C1 O3 Cr2 122.7(3) . 7_656 ? C1 O3 Cr1 108.5(3) . . ? Cr2 O3 Cr1 98.96(11) 7_656 . ? C1 O3 Mn1 126.6(3) . . ? Cr2 O3 Mn1 97.10(11) 7_656 . ? Cr1 O3 Mn1 97.40(10) . . ? C4 O4 Mn2 134.6(4) . . ? C4 O4 Cr1 115.4(4) . . ? Mn2 O4 Cr1 109.16(13) . . ? C9 O5 Cr2 133.7(3) . . ? C9 O5 Mn2 117.0(3) . . ? Cr2 O5 Mn2 108.55(13) . . ? C10 O6 Cr1 130.9(3) . 7_656 ? C10 O6 Cr2 119.0(3) . . ? Cr1 O6 Cr2 108.99(13) 7_656 . ? C15 O7A H7A 107.8 . . ? C15 O7B H7B 109.1 . . ? C18 O8 H8 108.1 . . ? C20 O9A H9A 105.5 . . ? C20 O9B H9B 110.9 . . ? C3 N1 C2 122.1(6) . . ? C3 N1 C21 104.3(6) . . ? C2 N1 C21 109.0(5) . . ? C3 N1 Cr1 105.4(4) . . ? C2 N1 Cr1 108.3(3) . . ? C21 N1 Cr1 106.9(4) . . ? C5A N2 Cr1 150.6(10) . . ? C5B N2 Cr1 150.9(8) . . ? C8 N3 C7 117.6(5) . . ? C8 N3 C17 112.3(5) . . ? C7 N3 C17 109.4(5) . . ? C8 N3 Mn2 103.7(3) . . ? C7 N3 Mn2 106.6(3) . . ? C17 N3 Mn2 106.3(3) . . ? C11 N4 C12 114.8(4) . . ? C11 N4 C14 111.5(4) . . ? C12 N4 C14 110.5(4) . . ? C11 N4 Cr2 102.8(3) . . ? C12 N4 Cr2 108.3(3) . . ? C14 N4 Cr2 108.4(3) . . ? C16 N5 Cr2 174.9(5) . . ? C19 N6 Mn2 179.4(7) . . ? O3 C1 C2 111.1(4) . . ? O3 C1 H1A 109.4 . . ? C2 C1 H1A 109.4 . . ? O3 C1 H1B 109.4 . . ? C2 C1 H1B 109.4 . . ? H1A C1 H1B 108 . . ? N1 C2 C1 115.2(4) . . ? N1 C2 H2A 108.5 . . ? C1 C2 H2A 108.5 . . ? N1 C2 H2B 108.5 . . ? C1 C2 H2B 108.5 . . ? H2A C2 H2B 107.5 . . ? N1 C3 C4 106.7(6) . . ? N1 C3 H3A 110.4 . . ? C4 C3 H3A 110.4 . . ? N1 C3 H3B 110.4 . . ? C4 C3 H3B 110.4 . . ? H3A C3 H3B 108.6 . . ? O4 C4 C3 111.5(5) . . ? O4 C4 H4A 109.3 . . ? C3 C4 H4A 109.3 . . ? O4 C4 H4B 109.3 . . ? C3 C4 H4B 109.3 . . ? H4A C4 H4B 108 . . ? N2 C5A S1A 166.9(15) . . ? N2 C5B S1B 170.2(10) . . ? O2 C6 C7 111.7(4) . . ? O2 C6 H6A 109.3 . . ? C7 C6 H6A 109.3 . . ? O2 C6 H6B 109.3 . . ? C7 C6 H6B 109.3 . . ? H6A C6 H6B 107.9 . . ? N3 C7 C6 114.3(4) . . ? N3 C7 H7C 108.7 . . ? C6 C7 H7C 108.7 . . ? N3 C7 H7D 108.7 . . ? C6 C7 H7D 108.7 . . ? H7C C7 H7D 107.6 . . ? N3 C8 C9 112.0(4) . . ? N3 C8 H8A 109.2 . . ? C9 C8 H8A 109.2 . . ? N3 C8 H8B 109.2 . . ? C9 C8 H8B 109.2 . . ? H8A C8 H8B 107.9 . . ? O5 C9 C8 111.5(5) . . ? O5 C9 H9C 109.3 . . ? C8 C9 H9C 109.3 . . ? O5 C9 H9D 109.3 . . ? C8 C9 H9D 109.3 . . ? H9C C9 H9D 108 . . ? O6 C10 C11 107.9(4) . . ? O6 C10 H10A 110.1 . . ? C11 C10 H10A 110.1 . . ? O6 C10 H10B 110.1 . . ? C11 C10 H10B 110.1 . . ? H10A C10 H10B 108.4 . . ? N4 C11 C10 111.8(4) . . ? N4 C11 H11A 109.3 . . ? C10 C11 H11A 109.3 . . ? N4 C11 H11B 109.3 . . ? C10 C11 H11B 109.3 . . ? H11A C11 H11B 107.9 . . ? N4 C12 C13 114.3(3) . . ? N4 C12 H12A 108.7 . . ? C13 C12 H12A 108.7 . . ? N4 C12 H12B 108.7 . . ? C13 C12 H12B 108.7 . . ? H12A C12 H12B 107.6 . . ? O1 C13 C12 111.8(3) . . ? O1 C13 H13A 109.3 . . ? C12 C13 H13A 109.3 . . ? O1 C13 H13B 109.3 . . ? C12 C13 H13B 109.3 . . ? H13A C13 H13B 107.9 . . ? C15 C14 N4 119.7(5) . . ? C15 C14 H14A 107.4 . . ? N4 C14 H14A 107.4 . . ? C15 C14 H14B 107.4 . . ? N4 C14 H14B 107.4 . . ? H14A C14 H14B 106.9 . . ? O7B C15 C14 125.2(7) . . ? O7A C15 C14 118.1(8) . . ? O7B C15 H15A 107.8 . . ? O7A C15 H15A 107.8 . . ? C14 C15 H15A 107.8 . . ? O7A C15 H15B 107.8 . . ? C14 C15 H15B 107.8 . . ? H15A C15 H15B 107.1 . . ? O7B C15 H15C 109 . . ? C14 C15 H15C 107.4 . . ? O7B C15 H15D 103.7 . . ? C14 C15 H15D 103.3 . . ? H15C C15 H15D 106.6 . . ? N5 C16 S2 179.0(6) . . ? C18 C17 N3 114.4(6) . . ? C18 C17 H17A 108.7 . . ? N3 C17 H17A 108.7 . . ? C18 C17 H17B 108.7 . . ? N3 C17 H17B 108.7 . . ? H17A C17 H17B 107.6 . . ? O8 C18 C17 107.0(6) . . ? O8 C18 H18A 110.3 . . ? C17 C18 H18A 110.3 . . ? O8 C18 H18B 110.3 . . ? C17 C18 H18B 110.3 . . ? H18A C18 H18B 108.6 . . ? N6 C19 S3 178.5(7) . . ? O9A C20 C21 106.4(14) . . ? O9B C20 C21 126.2(15) . . ? O9A C20 H20A 110.5 . . ? C21 C20 H20A 110.5 . . ? O9A C20 H20B 110.5 . . ? C21 C20 H20B 110.5 . . ? H20A C20 H20B 108.6 . . ? O9B C20 H20C 105.9 . . ? C21 C20 H20C 109.3 . . ? O9B C20 H20D 102.8 . . ? C21 C20 H20D 104.4 . . ? H20C C20 H20D 106.6 . . ? C20 C21 N1 111.2(9) . . ? C20 C21 H21A 109.4 . . ? N1 C21 H21A 109.4 . . ? C20 C21 H21B 109.4 . . ? N1 C21 H21B 109.4 . . ? H21A C21 H21B 108 . . ? 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_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag O4 Mn2 O1 C13 -70.7(3) . . . . ? O5 Mn2 O1 C13 118.4(3) . . . . ? N6 Mn2 O1 C13 24.5(3) . . . . ? O2 Mn2 O1 C13 -145.5(3) . . . . ? N3 Mn2 O1 C13 154.5(3) . . . . ? O4 Mn2 O1 Cr2 171.22(11) . . . . ? O5 Mn2 O1 Cr2 0.30(10) . . . . ? N6 Mn2 O1 Cr2 -93.6(2) . . . . ? O2 Mn2 O1 Cr2 96.44(10) . . . . ? N3 Mn2 O1 Cr2 36.4(3) . . . . ? O4 Mn2 O1 Mn1 72.68(12) . . . . ? O5 Mn2 O1 Mn1 -98.24(12) . . . . ? N6 Mn2 O1 Mn1 167.85(19) . . . . ? O2 Mn2 O1 Mn1 -2.10(10) . . . . ? N3 Mn2 O1 Mn1 -62.1(3) . . . . ? O5 Cr2 O1 C13 -129.1(3) . . . . ? O6 Cr2 O1 C13 54.4(3) . . . . ? N5 Cr2 O1 C13 -99.5(8) . . . . ? O3 Cr2 O1 C13 129.9(3) 7_656 . . . ? N4 Cr2 O1 C13 -24.6(3) . . . . ? O5 Cr2 O1 Mn2 -0.30(10) . . . . ? O6 Cr2 O1 Mn2 -176.78(11) . . . . ? N5 Cr2 O1 Mn2 29.3(8) . . . . ? O3 Cr2 O1 Mn2 -101.30(11) 7_656 . . . ? N4 Cr2 O1 Mn2 104.20(14) . . . . ? O5 Cr2 O1 Mn1 98.72(12) . . . . ? O6 Cr2 O1 Mn1 -77.76(12) . . . . ? N5 Cr2 O1 Mn1 128.3(7) . . . . ? O3 Cr2 O1 Mn1 -2.28(10) 7_656 . . . ? N4 Cr2 O1 Mn1 -156.78(15) . . . . ? O2 Mn1 O1 C13 -36.5(3) 7_656 . . . ? O2 Mn1 O1 C13 143.5(3) . . . . ? O3 Mn1 O1 C13 -116.6(3) 7_656 . . . ? O3 Mn1 O1 C13 63.4(3) . . . . ? O2 Mn1 O1 Mn2 -177.92(9) 7_656 . . . ? O2 Mn1 O1 Mn2 2.08(9) . . . . ? O3 Mn1 O1 Mn2 101.93(10) 7_656 . . . ? O3 Mn1 O1 Mn2 -78.07(10) . . . . ? O2 Mn1 O1 Cr2 82.37(11) 7_656 . . . ? O2 Mn1 O1 Cr2 -97.63(11) . . . . ? O3 Mn1 O1 Cr2 2.22(9) 7_656 . . . ? O3 Mn1 O1 Cr2 -177.78(9) . . . . ? O4 Mn2 O2 C6 127.4(3) . . . . ? O5 Mn2 O2 C6 -54.6(3) . . . . ? N6 Mn2 O2 C6 99.3(7) . . . . ? O1 Mn2 O2 C6 -130.4(3) . . . . ? N3 Mn2 O2 C6 23.5(3) . . . . ? O4 Mn2 O2 Cr1 -1.62(11) . . . . ? O5 Mn2 O2 Cr1 176.45(11) . . . . ? N6 Mn2 O2 Cr1 -29.6(7) . . . . ? O1 Mn2 O2 Cr1 100.63(10) . . . . ? N3 Mn2 O2 Cr1 5.48(16) . . . . ? O4 Mn2 O2 Mn1 -100.16(12) . . . . ? O5 Mn2 O2 Mn1 77.91(12) . . . . ? N6 Mn2 O2 Mn1 -128.2(7) . . . . ? O1 Mn2 O2 Mn1 2.09(9) . . . . ? N3 Mn2 O2 Mn1 155.98(16) . . . . ? O6 Cr1 O2 C6 71.2(3) 7_656 . . . ? O4 Cr1 O2 C6 -116.0(3) . . . . ? N2 Cr1 O2 C6 -23.2(3) . . . . ? O3 Cr1 O2 C6 146.2(3) . . . . ? N1 Cr1 O2 C6 -153.6(3) . . . . ? O6 Cr1 O2 Mn2 -171.17(11) 7_656 . . . ? O4 Cr1 O2 Mn2 1.61(11) . . . . ? N2 Cr1 O2 Mn2 94.5(2) . . . . ? O3 Cr1 O2 Mn2 -96.18(11) . . . . ? N1 Cr1 O2 Mn2 -36.0(3) . . . . ? O6 Cr1 O2 Mn1 -73.18(12) 7_656 . . . ? O4 Cr1 O2 Mn1 99.60(12) . . . . ? N2 Cr1 O2 Mn1 -167.54(19) . . . . ? O3 Cr1 O2 Mn1 1.81(10) . . . . ? N1 Cr1 O2 Mn1 62.0(3) . . . . ? O1 Mn1 O2 C6 -63.9(3) 7_656 . . . ? O1 Mn1 O2 C6 116.1(3) . . . . ? O3 Mn1 O2 C6 35.9(3) 7_656 . . . ? O3 Mn1 O2 C6 -144.1(3) . . . . ? O1 Mn1 O2 Mn2 177.95(9) 7_656 . . . ? O1 Mn1 O2 Mn2 -2.05(9) . . . . ? O3 Mn1 O2 Mn2 -82.35(11) 7_656 . . . ? O3 Mn1 O2 Mn2 97.65(11) . . . . ? O1 Mn1 O2 Cr1 78.52(10) 7_656 . . . ? O1 Mn1 O2 Cr1 -101.48(10) . . . . ? O3 Mn1 O2 Cr1 178.23(9) 7_656 . . . ? O3 Mn1 O2 Cr1 -1.77(9) . . . . ? O6 Cr1 O3 C1 -130.1(3) 7_656 . . . ? O4 Cr1 O3 C1 55.6(3) . . . . ? N2 Cr1 O3 C1 -103.2(8) . . . . ? O2 Cr1 O3 C1 130.8(3) . . . . ? N1 Cr1 O3 C1 -23.1(3) . . . . ? O6 Cr1 O3 Cr2 -1.12(12) 7_656 . . 7_656 ? O4 Cr1 O3 Cr2 -175.45(12) . . . 7_656 ? N2 Cr1 O3 Cr2 25.7(8) . . . 7_656 ? O2 Cr1 O3 Cr2 -100.24(11) . . . 7_656 ? N1 Cr1 O3 Cr2 105.9(2) . . . 7_656 ? O6 Cr1 O3 Mn1 97.31(13) 7_656 . . . ? O4 Cr1 O3 Mn1 -77.02(13) . . . . ? N2 Cr1 O3 Mn1 124.2(7) . . . . ? O2 Cr1 O3 Mn1 -1.80(10) . . . . ? N1 Cr1 O3 Mn1 -155.7(2) . . . . ? O1 Mn1 O3 C1 142.6(4) 7_656 . . . ? O1 Mn1 O3 C1 -37.4(4) . . . . ? O2 Mn1 O3 C1 62.2(4) 7_656 . . . ? O2 Mn1 O3 C1 -117.8(4) . . . . ? O1 Mn1 O3 Cr2 2.24(10) 7_656 . . 7_656 ? O1 Mn1 O3 Cr2 -177.76(10) . . . 7_656 ? O2 Mn1 O3 Cr2 -78.17(11) 7_656 . . 7_656 ? O2 Mn1 O3 Cr2 101.83(11) . . . 7_656 ? O1 Mn1 O3 Cr1 -97.81(11) 7_656 . . . ? O1 Mn1 O3 Cr1 82.19(11) . . . . ? O2 Mn1 O3 Cr1 -178.22(10) 7_656 . . . ? O2 Mn1 O3 Cr1 1.78(10) . . . . ? N6 Mn2 O4 C4 -15.1(5) . . . . ? O1 Mn2 O4 C4 90.1(5) . . . . ? O2 Mn2 O4 C4 170.8(5) . . . . ? N3 Mn2 O4 C4 -111.2(5) . . . . ? N6 Mn2 O4 Cr1 175.84(18) . . . . ? O1 Mn2 O4 Cr1 -78.89(15) . . . . ? O2 Mn2 O4 Cr1 1.82(13) . . . . ? N3 Mn2 O4 Cr1 79.83(17) . . . . ? N2 Cr1 O4 C4 84.1(4) . . . . ? O3 Cr1 O4 C4 -91.3(4) . . . . ? O2 Cr1 O4 C4 -173.2(4) . . . . ? N1 Cr1 O4 C4 -11.3(4) . . . . ? N2 Cr1 O4 Mn2 -104.57(19) . . . . ? O3 Cr1 O4 Mn2 80.05(15) . . . . ? O2 Cr1 O4 Mn2 -1.82(13) . . . . ? N1 Cr1 O4 Mn2 160.1(2) . . . . ? O6 Cr2 O5 C9 -149.3(7) . . . . ? N5 Cr2 O5 C9 17.1(5) . . . . ? O3 Cr2 O5 C9 -87.5(4) 7_656 . . . ? O1 Cr2 O5 C9 -168.9(5) . . . . ? N4 Cr2 O5 C9 114.1(4) . . . . ? O6 Cr2 O5 Mn2 20.0(8) . . . . ? N5 Cr2 O5 Mn2 -173.61(18) . . . . ? O3 Cr2 O5 Mn2 81.73(14) 7_656 . . . ? O1 Cr2 O5 Mn2 0.34(12) . . . . ? N4 Cr2 O5 Mn2 -76.59(16) . . . . ? N6 Mn2 O5 C9 -85.7(4) . . . . ? O1 Mn2 O5 C9 171.0(4) . . . . ? O2 Mn2 O5 C9 88.7(4) . . . . ? N3 Mn2 O5 C9 8.5(4) . . . . ? N6 Mn2 O5 Cr2 103.01(18) . . . . ? O1 Mn2 O5 Cr2 -0.34(12) . . . . ? O2 Mn2 O5 Cr2 -82.62(14) . . . . ? N3 Mn2 O5 Cr2 -162.80(17) . . . . ? O5 Cr2 O6 C10 -104.4(7) . . . . ? N5 Cr2 O6 C10 89.3(4) . . . . ? O3 Cr2 O6 C10 -168.1(4) 7_656 . . . ? O1 Cr2 O6 C10 -85.3(4) . . . . ? N4 Cr2 O6 C10 -5.9(4) . . . . ? O5 Cr2 O6 Cr1 64.9(7) . . . 7_656 ? N5 Cr2 O6 Cr1 -101.39(19) . . . 7_656 ? O3 Cr2 O6 Cr1 1.26(13) 7_656 . . 7_656 ? O1 Cr2 O6 Cr1 84.04(15) . . . 7_656 ? N4 Cr2 O6 Cr1 163.50(18) . . . 7_656 ? O6 Cr1 N1 C3 -154.2(6) 7_656 . . . ? O4 Cr1 N1 C3 34.9(6) . . . . ? N2 Cr1 N1 C3 -60.0(6) . . . . ? O3 Cr1 N1 C3 132.7(6) . . . . ? O2 Cr1 N1 C3 71.9(7) . . . . ? O6 Cr1 N1 C2 73.6(5) 7_656 . . . ? O4 Cr1 N1 C2 -97.3(5) . . . . ? N2 Cr1 N1 C2 167.8(5) . . . . ? O3 Cr1 N1 C2 0.5(4) . . . . ? O2 Cr1 N1 C2 -60.3(6) . . . . ? O6 Cr1 N1 C21 -43.7(4) 7_656 . . . ? O4 Cr1 N1 C21 145.5(4) . . . . ? N2 Cr1 N1 C21 50.5(4) . . . . ? O3 Cr1 N1 C21 -116.8(4) . . . . ? O2 Cr1 N1 C21 -177.5(3) . . . . ? O6 Cr1 N2 C5A -153.1(15) 7_656 . . . ? O4 Cr1 N2 C5A 22.1(15) . . . . ? O3 Cr1 N2 C5A -179.1(13) . . . . ? O2 Cr1 N2 C5A -55.0(15) . . . . ? N1 Cr1 N2 C5A 102.4(15) . . . . ? O6 Cr1 N2 C5B 11.1(14) 7_656 . . . ? O4 Cr1 N2 C5B -173.8(14) . . . . ? O3 Cr1 N2 C5B -15.0(18) . . . . ? O2 Cr1 N2 C5B 109.1(14) . . . . ? N1 Cr1 N2 C5B -93.4(14) . . . . ? O4 Mn2 N3 C8 161.8(3) . . . . ? O5 Mn2 N3 C8 -27.8(3) . . . . ? N6 Mn2 N3 C8 68.3(4) . . . . ? O1 Mn2 N3 C8 -63.5(4) . . . . ? O2 Mn2 N3 C8 -124.1(4) . . . . ? O4 Mn2 N3 C7 -73.4(3) . . . . ? O5 Mn2 N3 C7 96.9(3) . . . . ? N6 Mn2 N3 C7 -166.9(4) . . . . ? O1 Mn2 N3 C7 61.2(5) . . . . ? O2 Mn2 N3 C7 0.7(3) . . . . ? O4 Mn2 N3 C17 43.3(4) . . . . ? O5 Mn2 N3 C17 -146.4(4) . . . . ? N6 Mn2 N3 C17 -50.2(4) . . . . ? O1 Mn2 N3 C17 177.9(3) . . . . ? O2 Mn2 N3 C17 117.4(4) . . . . ? O5 Cr2 N4 C11 -162.6(3) . . . . ? O6 Cr2 N4 C11 28.0(3) . . . . ? N5 Cr2 N4 C11 -68.4(4) . . . . ? O3 Cr2 N4 C11 64.4(4) 7_656 . . . ? O1 Cr2 N4 C11 123.5(3) . . . . ? O5 Cr2 N4 C12 75.5(3) . . . . ? O6 Cr2 N4 C12 -93.9(3) . . . . ? N5 Cr2 N4 C12 169.7(3) . . . . ? O3 Cr2 N4 C12 -57.5(5) 7_656 . . . ? O1 Cr2 N4 C12 1.7(3) . . . . ? O5 Cr2 N4 C14 -44.4(4) . . . . ? O6 Cr2 N4 C14 146.2(4) . . . . ? N5 Cr2 N4 C14 49.7(4) . . . . ? O3 Cr2 N4 C14 -177.4(3) 7_656 . . . ? O1 Cr2 N4 C14 -118.3(4) . . . . ? Cr2 O3 C1 C2 -73.4(6) 7_656 . . . ? Cr1 O3 C1 C2 40.7(5) . . . . ? Mn1 O3 C1 C2 155.4(3) . . . . ? C3 N1 C2 C1 -100.9(7) . . . . ? C21 N1 C2 C1 137.5(5) . . . . ? Cr1 N1 C2 C1 21.6(6) . . . . ? O3 C1 C2 N1 -43.4(7) . . . . ? C2 N1 C3 C4 75.9(7) . . . . ? C21 N1 C3 C4 -160.3(5) . . . . ? Cr1 N1 C3 C4 -47.9(7) . . . . ? Mn2 O4 C4 C3 179.8(4) . . . . ? Cr1 O4 C4 C3 -11.7(7) . . . . ? N1 C3 C4 O4 41.8(8) . . . . ? C5B N2 C5A S1A 6(5) . . . . ? Mn2 O2 C6 C7 -43.9(5) . . . . ? Cr1 O2 C6 C7 69.2(5) . . . . ? Mn1 O2 C6 C7 -157.2(3) . . . . ? C8 N3 C7 C6 91.4(6) . . . . ? C17 N3 C7 C6 -139.0(5) . . . . ? Mn2 N3 C7 C6 -24.4(5) . . . . ? O2 C6 C7 N3 47.8(6) . . . . ? C7 N3 C8 C9 -73.5(6) . . . . ? C17 N3 C8 C9 158.1(5) . . . . ? Mn2 N3 C8 C9 43.8(5) . . . . ? Cr2 O5 C9 C8 -178.0(4) . . . . ? Mn2 O5 C9 C8 13.5(6) . . . . ? N3 C8 C9 O5 -40.1(7) . . . . ? Cr1 O6 C10 C11 176.6(3) 7_656 . . . ? Cr2 O6 C10 C11 -16.8(6) . . . . ? C12 N4 C11 C10 71.9(5) . . . . ? C14 N4 C11 C10 -161.3(4) . . . . ? Cr2 N4 C11 C10 -45.4(5) . . . . ? O6 C10 C11 N4 43.4(6) . . . . ? C11 N4 C12 C13 -92.9(5) . . . . ? C14 N4 C12 C13 139.8(4) . . . . ? Cr2 N4 C12 C13 21.3(5) . . . . ? Mn2 O1 C13 C12 -69.7(4) . . . . ? Cr2 O1 C13 C12 43.7(4) . . . . ? Mn1 O1 C13 C12 157.6(3) . . . . ? N4 C12 C13 O1 -45.0(6) . . . . ? C11 N4 C14 C15 -67.6(7) . . . . ? C12 N4 C14 C15 61.4(7) . . . . ? Cr2 N4 C14 C15 180.0(5) . . . . ? N4 C14 C15 O7B -51.1(14) . . . . ? N4 C14 C15 O7A 58.4(10) . . . . ? C8 N3 C17 C18 70.1(8) . . . . ? C7 N3 C17 C18 -62.4(8) . . . . ? Mn2 N3 C17 C18 -177.2(6) . . . . ? N3 C17 C18 O8 -179.9(7) . . . . ? O9A C20 C21 N1 -176.7(11) . . . . ? O9B C20 C21 N1 -86(2) . . . . ? C3 N1 C21 C20 -65.0(9) . . . . ? C2 N1 C21 C20 66.9(9) . . . . ? Cr1 N1 C21 C20 -176.3(8) . . . . ? loop_ _platon_squeeze_void_nr _platon_squeeze_void_average_x _platon_squeeze_void_average_y _platon_squeeze_void_average_z _platon_squeeze_void_volume _platon_squeeze_void_count_electrons _platon_squeeze_void_content 1 0.250 0.750 0.000 323 55 ' ' 2 0.750 0.250 0.000 323 55 ' ' 3 0.000 0.741 0.250 9 1 ' ' 4 0.500 0.241 0.250 9 1 ' ' 5 0.250 0.250 0.500 324 55 ' ' 6 0.750 0.750 0.500 324 55 ' ' 7 0.000 0.259 0.750 9 1 ' ' 8 0.500 0.759 0.750 9 1 ' ' _platon_squeeze_details ; ; #END OF CIF