# Supplementary Material (ESI) for ChemComm # This journal is © The Royal Society of Chemistry 2001 # CCDC Number: 182/1889 data_k005 #------------------------------------------------------------------------------ _audit_creation_date '1998-08-03' _audit_creation_method 'by teXsan v1.8' #------------------------------------------------------------------------------ _publ_requested_journal ' Angew. Chem.' _publ_contact_author_name ' Gary Fallon ' _publ_contact_author_address ; Department of Chemistry Monash University Clayton Victoria Australia 3168 ; _publ_contact_author_phone ' 613 9905 4588 ' _publ_contact_author_fax ' 613 9905 4597 ' _publ_contact_author_email ' g.fallon@sci.monash.edu.au ' #------------------------------------------------------------------------------ loop_ _publ_author_name _publ_author_address ' Richard J. Parker ' ; Department of Chemistry PO Box 23 Monash University Victoria Australia 3800 ; ' Leone Spiccia ' ; Department of Chemistry PO Box 23 Monash University Victoria Australia 3800 ; ' Kevin J. Berry ' ; Westernport Secondary College Hastings Victoria Australia 3915 ; ' Gary D. Fallon ' ; Department of Chemistry PO Box 23 Monash University Victoria Australia 3800 ; ' Boujemaa Moubaraki ' ; Department of Chemistry PO Box 23 Monash University Victoria Australia 3800 ; ' Keith S. Murray ' ; Department of Chemistry PO Box 23 Monash University Victoria Australia 3800 ; _publ_section_title ; Structure and unusual magnetic properties of a high-spin Mn6IICrIII cluster containing cyano bridges and Mn centres capped by pentadentadentate ligands. #------------------------------------------------------------------------------ _cell_length_a 30.1382(9) _cell_length_b 30.1382(9) _cell_length_c 13.7641(9) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 10827.1(7) _cell_formula_units_Z 3 _cell_measurement_temperature '173(2)' #------------------------------------------------------------------------------ _symmetry_cell_setting trigonal _symmetry_space_group_name_H-M 'R -3 ' _symmetry_Int_Tables_number 148 _symmetry_space_group_name_Hall ? loop_ _symmetry_equiv_pos_as_xyz ' +x, +y, +z' '2/3+x,1/3+y,1/3+z' '1/3+x,2/3+y,2/3+z' ' -y, +x-y, +z' '2/3-y,1/3+x-y,1/3+z' '1/3-y,2/3+x-y,2/3+z' ' -x+y, -x, +z' '2/3-x+y,1/3-x,1/3+z' '1/3-x+y,2/3-x,2/3+z' ' -x, -y, -z' '2/3-x,1/3-y,1/3-z' '1/3-x,2/3-y,2/3-z' ' +y, -x+y, -z' '2/3+y,1/3-x+y,1/3-z' '1/3+y,2/3-x+y,2/3-z' ' +x-y, +x, -z' '2/3+x-y,1/3+x,1/3-z' '1/3+x-y,2/3+x,2/3-z' #------------------------------------------------------------------------------ _exptl_crystal_preparation ' crystallised from water ' _exptl_crystal_description 'acicular' _exptl_crystal_colour 'yellow' _exptl_crystal_size_max 0.30 _exptl_crystal_size_mid 0.08 _exptl_crystal_size_min 0.08 _exptl_crystal_density_diffrn 1.386 _exptl_crystal_density_meas 'not measured' _chemical_formula_weight 3013.20 _chemical_formula_analytical ? _chemical_formula_sum 'C120 H160 Cl6 Cr2 N42 Mn6 O11 ' _chemical_formula_moiety '?' _chemical_formula_structural ? _chemical_compound_source ? _exptl_crystal_F_000 4686.00 _exptl_absorpt_coefficient_mu 0.831 _exptl_absorpt_correction_type none _exptl_special_details ; ? ; #------------------------------------------------------------------------------ _diffrn_special_details ; ? ; _diffrn_ambient_temperature '173(2)' _diffrn_radiation_wavelength 0.7107 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_source 'X-ray tube' _diffrn_radiation_monochromator graphite _diffrn_radiation_detector 'CCD' _diffrn_detector_area_resol_mean ? _diffrn_measurement_method ? _diffrn_reflns_number 31722 _reflns_number_total 5378 _reflns_number_gt 2908 _reflns_threshold_expression I>3.00\s(I) _diffrn_reflns_av_R_equivalents 0.101 _diffrn_reflns_av_sigmaI/netI ? _diffrn_reflns_theta_full ? _diffrn_measured_fraction_theta_max ? _diffrn_measured_fraction_theta_full ? _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 38 _diffrn_reflns_limit_k_min -32 _diffrn_reflns_limit_k_max 0 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_limit_l_max 16 _diffrn_reflns_theta_min 3.06 _diffrn_reflns_theta_max 28.24 _diffrn_reflns_reduction_process 'Lp corrections applied' #------------------------------------------------------------------------------ loop_ _atom_type_symbol _atom_type_oxidation_number _atom_type_number_in_cell _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Mn 0 18 0.295 0.729 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; Cr 0 6 0.284 0.624 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; Cl 0 18 0.132 0.159 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; O 0 33 0.008 0.006 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; C 0 360 0.002 0.002 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; N 0 126 0.004 0.003 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; H 0 480 0.000 0.000 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.2) ; #------------------------------------------------------------------------------ loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_occupancy _atom_site_refinement_flags _atom_site_adp_type _atom_site_calc_flag _atom_site_calc_attached_atom Mn(1) 0.51140(3) 0.31122(3) 0.05199(5) 0.0277(3) 1.000 . Uani d ? Cr(1) 0.6666 0.3333 -0.1667 0.0206(3) 0.167 ST Uani d ? Cr(2) 0.6666 0.3333 0.3333 0.0331(3) 0.167 ST Uani d ? Cl(1) 0.30606(6) 0.08087(7) -0.1437(1) 0.0492(5) 1.000 . Uani d ? O(1) 0.3401(2) 0.1088(2) -0.0663(3) 0.098(2) 1.000 . Uani d ? O(2) 0.3210(2) 0.1147(2) -0.2246(3) 0.095(2) 1.000 . Uani d ? O(3) 0.2546(2) 0.0663(2) -0.1185(3) 0.061(2) 1.000 . Uani d ? O(4) 0.3105(2) 0.0376(2) -0.1710(4) 0.090(2) 1.000 . Uani d ? O(5) 0.3565(2) 0.3615(2) 0.3289(4) 0.093(2) 1.000 . Uani d ? N(1) 0.4746(2) 0.3339(2) 0.1759(3) 0.031(1) 1.000 . Uani d ? N(2) 0.5162(2) 0.3861(2) -0.0006(3) 0.031(1) 1.000 . Uani d ? N(3) 0.5791(2) 0.3729(2) 0.1309(3) 0.038(2) 1.000 . Uani d ? N(4) 0.4545(2) 0.2912(2) -0.0750(3) 0.031(1) 1.000 . Uani d ? N(5) 0.4570(2) 0.2382(2) 0.1212(3) 0.029(1) 1.000 . Uani d ? N(6) 0.5644(2) 0.3008(2) -0.0419(3) 0.033(2) 1.000 . Uani d ? N(7) 0.7018(2) 0.4316(2) 0.1951(3) 0.049(2) 1.000 . Uani d ? C(1) 0.5119(3) 0.3447(2) 0.2553(3) 0.043(2) 1.000 . Uani d ? C(2) 0.5654(2) 0.3849(2) 0.2255(4) 0.042(2) 1.000 . Uani d ? C(3) 0.6031(2) 0.4169(2) 0.0634(4) 0.042(2) 1.000 . Uani d ? C(4) 0.5655(2) 0.4319(2) 0.0271(4) 0.041(2) 1.000 . Uani d ? C(5) 0.4720(2) 0.3877(2) 0.0427(4) 0.038(2) 1.000 . Uani d ? C(6) 0.4695(2) 0.3788(2) 0.1519(4) 0.039(2) 1.000 . Uani d ? C(7) 0.5101(2) 0.3810(2) -0.1078(3) 0.037(2) 1.000 . Uani d ? C(8) 0.4645(2) 0.3308(2) -0.1337(4) 0.031(2) 1.000 . Uani d ? C(9) 0.4331(2) 0.3254(2) -0.2130(3) 0.037(2) 1.000 . Uani d ? C(10) 0.3907(2) 0.2788(3) -0.2302(4) 0.041(2) 1.000 . Uani d ? C(11) 0.3795(2) 0.2378(2) -0.1699(4) 0.042(2) 1.000 . Uani d ? C(12) 0.4125(2) 0.2462(2) -0.0937(4) 0.038(2) 1.000 . Uani d ? C(13) 0.4241(2) 0.2884(3) 0.1965(3) 0.041(2) 1.000 . Uani d ? C(14) 0.4243(2) 0.2388(2) 0.1866(3) 0.034(2) 1.000 . Uani d ? C(15) 0.3906(2) 0.1953(3) 0.2371(4) 0.046(2) 1.000 . Uani d ? C(16) 0.3901(3) 0.1504(3) 0.2199(4) 0.050(2) 1.000 . Uani d ? C(17) 0.4227(3) 0.1487(2) 0.1526(4) 0.047(2) 1.000 . Uani d ? C(18) 0.4559(2) 0.1940(2) 0.1053(4) 0.038(2) 1.000 . Uani d ? C(19) 0.6015(2) 0.3112(2) -0.0833(3) 0.026(2) 1.000 . Uani d ? C(20) 0.6881(2) 0.3958(2) 0.2457(4) 0.034(2) 1.000 . Uani d ? H(1) 0.5020 0.3567 0.3104 0.052 1.000 . Uiso c ? H(2) 0.5118 0.3141 0.2714 0.052 1.000 . Uiso c ? H(3) 0.5890 0.3864 0.2729 0.051 1.000 . Uiso c ? H(4) 0.5672 0.4172 0.2216 0.051 1.000 . Uiso c ? H(5) 0.6301 0.4452 0.0964 0.051 1.000 . Uiso c ? H(6) 0.6167 0.4079 0.0095 0.051 1.000 . Uiso c ? H(7) 0.5795 0.4534 -0.0280 0.049 1.000 . Uiso c ? H(8) 0.5593 0.4499 0.0770 0.049 1.000 . Uiso c ? H(9) 0.4754 0.4202 0.0304 0.046 1.000 . Uiso c ? H(10) 0.4413 0.3617 0.0138 0.046 1.000 . Uiso c ? H(11) 0.4376 0.3734 0.1756 0.046 1.000 . Uiso c ? H(12) 0.4966 0.4083 0.1822 0.046 1.000 . Uiso c ? H(13) 0.5056 0.4080 -0.1325 0.044 1.000 . Uiso c ? H(14) 0.5399 0.3831 -0.1357 0.044 1.000 . Uiso c ? H(15) 0.4144 0.2910 0.2611 0.049 1.000 . Uiso c ? H(16) 0.3997 0.2881 0.1524 0.049 1.000 . Uiso c ? H(17) 0.4411 0.3538 -0.2541 0.044 1.000 . Uiso c ? H(18) 0.3689 0.2746 -0.2836 0.049 1.000 . Uiso c ? H(19) 0.3502 0.2051 -0.1806 0.050 1.000 . Uiso c ? H(20) 0.4049 0.2183 -0.0517 0.046 1.000 . Uiso c ? H(21) 0.3679 0.1965 0.2835 0.055 1.000 . Uiso c ? H(22) 0.3671 0.1203 0.2547 0.060 1.000 . Uiso c ? H(23) 0.4226 0.1178 0.1387 0.056 1.000 . Uiso c ? H(24) 0.4791 0.1936 0.0592 0.046 1.000 . Uiso c ? H(25) 0.6014 0.3618 0.1410 0.045 1.000 . Uiso c ? loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Mn(1) 0.0289(6) 0.0268(6) 0.0284(4) 0.0146(5) 0.0044(4) 0.0001(4) Cr(1) 0.0227(8) 0.0227 0.0164(9) 0.0114 0.0000 0.0000 Cr(2) 0.035(1) 0.0350 0.029(1) 0.0175 0.0000 0.0000 Cl(1) 0.036(1) 0.062(1) 0.0418(8) 0.019(1) 0.0017(7) -0.0019(8) O(1) 0.063(4) 0.176(6) 0.060(3) 0.062(4) -0.021(3) -0.051(3) O(2) 0.109(5) 0.066(4) 0.080(3) 0.021(4) 0.048(3) 0.017(3) O(3) 0.038(3) 0.082(4) 0.063(3) 0.029(3) 0.009(2) 0.014(2) O(4) 0.065(4) 0.062(4) 0.154(5) 0.040(3) -0.005(3) -0.016(3) O(5) 0.073(4) 0.077(4) 0.132(4) 0.040(4) -0.010(3) -0.001(3) N(1) 0.035(3) 0.036(3) 0.029(2) 0.023(3) 0.003(2) 0.003(2) N(2) 0.032(3) 0.024(3) 0.030(2) 0.010(3) -0.001(2) 0.000(2) N(3) 0.034(3) 0.044(3) 0.042(3) 0.025(3) -0.006(2) -0.002(2) N(4) 0.034(3) 0.032(3) 0.033(2) 0.020(3) -0.002(2) -0.002(2) N(5) 0.024(3) 0.030(3) 0.033(2) 0.012(3) 0.002(2) 0.000(2) N(6) 0.031(3) 0.042(3) 0.027(2) 0.020(3) 0.004(2) 0.002(2) N(7) 0.049(4) 0.049(4) 0.046(3) 0.024(3) -0.007(3) 0.001(3) C(1) 0.060(5) 0.047(4) 0.025(3) 0.028(4) -0.003(3) -0.005(3) C(2) 0.050(5) 0.048(5) 0.032(3) 0.026(4) -0.011(3) -0.008(3) C(3) 0.033(4) 0.024(4) 0.052(4) 0.000(3) -0.007(3) 0.004(3) C(4) 0.044(4) 0.037(4) 0.038(3) 0.017(4) -0.004(3) 0.004(3) C(5) 0.050(4) 0.038(4) 0.038(3) 0.031(4) 0.001(3) -0.003(3) C(6) 0.043(4) 0.041(4) 0.039(3) 0.026(4) 0.004(3) 0.000(3) C(7) 0.043(4) 0.037(4) 0.029(3) 0.019(4) 0.004(3) 0.004(3) C(8) 0.037(4) 0.031(4) 0.029(3) 0.020(3) -0.001(3) -0.006(3) C(9) 0.049(4) 0.045(4) 0.026(3) 0.031(4) 0.000(3) 0.000(3) C(10) 0.045(5) 0.048(5) 0.038(3) 0.030(4) -0.013(3) -0.010(3) C(11) 0.037(4) 0.052(5) 0.047(3) 0.029(4) -0.012(3) -0.018(3) C(12) 0.039(4) 0.035(4) 0.043(3) 0.020(4) 0.003(3) -0.004(3) C(13) 0.044(4) 0.052(5) 0.030(3) 0.027(4) 0.010(3) 0.008(3) C(14) 0.033(4) 0.043(4) 0.029(3) 0.021(4) -0.002(3) 0.005(3) C(15) 0.050(5) 0.039(5) 0.038(3) 0.014(4) 0.002(3) 0.007(3) C(16) 0.049(5) 0.034(5) 0.045(4) 0.004(4) -0.011(3) 0.010(3) C(17) 0.049(5) 0.033(4) 0.053(4) 0.015(4) -0.009(3) 0.003(3) C(18) 0.034(4) 0.037(4) 0.046(3) 0.019(4) -0.006(3) -0.003(3) C(19) 0.030(4) 0.024(4) 0.021(3) 0.012(3) -0.006(3) -0.001(2) C(20) 0.033(4) 0.044(4) 0.031(3) 0.023(4) -0.005(3) -0.007(3) #------------------------------------------------------------------------------ _refine_special_details ; ? ; _refine_ls_structure_factor_coef F _refine_ls_matrix_type full _refine_ls_weighting_scheme sigma _refine_ls_weighting_details 'w = 1/[\s^2^(Fo)]' _refine_ls_hydrogen_treatment noref _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? _refine_ls_number_reflns 2908 _refine_ls_number_parameters 311 _refine_ls_number_restraints 0 _refine_ls_number_constraints 4 _refine_ls_R_factor_all 0.1357 _refine_ls_R_factor_gt 0.0619 _refine_ls_wR_factor_all 0.0590 _refine_ls_wR_factor_ref 0.0559 _refine_ls_goodness_of_fit_all 2.540 _refine_ls_goodness_of_fit_ref 3.350 _refine_ls_shift/su_max 0.0003 _refine_ls_shift/su_mean 0.0011 _refine_diff_density_min -0.85 _refine_diff_density_max 1.21 #------------------------------------------------------------------------------ _geom_special_details ; ? ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag Mn(1) N(1) 2.316(4) . . yes Mn(1) N(2) 2.306(4) . . yes Mn(1) N(3) 2.236(5) . . yes Mn(1) N(4) 2.308(4) . . yes Mn(1) N(5) 2.197(4) . . yes Mn(1) N(6) 2.196(5) . . yes Cr(1) C(19) 2.075(6) . . yes Cr(1) C(19) 2.074(6) . 18_544 yes Cr(1) C(19) 2.075(6) . 17_554 yes Cr(1) C(19) 2.075(6) . 16_654 yes Cr(1) C(19) 2.075(6) . 2_655 yes Cr(1) C(19) 2.076(6) . 3_665 yes Cr(2) C(20) 2.050(6) . . yes Cr(2) C(20) 2.050(6) . 17 yes Cr(2) C(20) 2.050(6) . 18_545 yes Cr(2) C(20) 2.049(6) . 2_655 yes Cr(2) C(20) 2.049(6) . 16_655 yes Cr(2) C(20) 2.049(6) . 3_665 yes Cl(1) O(1) 1.425(4) . . yes Cl(1) O(2) 1.423(5) . . yes Cl(1) O(3) 1.426(4) . . yes Cl(1) O(4) 1.428(5) . . yes N(1) C(1) 1.481(7) . . yes N(1) C(6) 1.475(7) . . yes N(1) C(13) 1.480(7) . . yes N(2) C(4) 1.486(7) . . yes N(2) C(5) 1.479(7) . . yes N(2) C(7) 1.485(6) . . yes N(3) C(2) 1.465(6) . . yes N(3) C(3) 1.478(7) . . yes N(3) H(25) 0.90 . . no N(4) C(8) 1.344(6) . . yes N(4) C(12) 1.337(7) . . yes N(5) C(14) 1.342(6) . . yes N(5) C(18) 1.334(7) . . yes N(6) C(19) 1.150(6) . . yes N(7) C(20) 1.173(7) . . yes C(1) C(2) 1.511(8) . . yes C(1) H(1) 0.95 . . no C(1) H(2) 0.95 . . no C(2) H(3) 0.95 . . no C(2) H(4) 0.95 . . no C(3) C(4) 1.501(8) . . yes C(3) H(5) 0.95 . . no C(3) H(6) 0.95 . . no C(4) H(7) 0.95 . . no C(4) H(8) 0.95 . . no C(5) C(6) 1.522(7) . . yes C(5) H(9) 0.95 . . no C(5) H(10) 0.95 . . no C(6) H(11) 0.95 . . no C(6) H(12) 0.95 . . no C(7) C(8) 1.492(7) . . yes C(7) H(13) 0.95 . . no C(7) H(14) 0.95 . . no C(8) C(9) 1.401(7) . . yes C(9) C(10) 1.366(8) . . yes C(9) H(17) 0.95 . . no C(10) C(11) 1.383(8) . . yes C(10) H(18) 0.95 . . no C(11) C(12) 1.379(7) . . yes C(11) H(19) 0.95 . . no C(12) H(20) 0.95 . . no C(13) C(14) 1.503(8) . . yes C(13) H(15) 0.95 . . no C(13) H(16) 0.95 . . no C(14) C(15) 1.379(8) . . yes C(15) C(16) 1.367(8) . . yes C(15) H(21) 0.95 . . no C(16) C(17) 1.370(8) . . yes C(16) H(22) 0.95 . . no C(17) C(18) 1.387(8) . . yes C(17) H(23) 0.95 . . no C(18) H(24) 0.95 . . no #------------------------------------------------------------------------------ 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_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N(1) Mn(1) N(2) 75.4(1) . . . yes N(1) Mn(1) N(3) 76.7(2) . . . yes N(1) Mn(1) N(4) 103.5(1) . . . yes N(1) Mn(1) N(5) 75.4(2) . . . yes N(1) Mn(1) N(6) 164.9(2) . . . yes N(2) Mn(1) N(3) 75.8(2) . . . yes N(2) Mn(1) N(4) 72.1(2) . . . yes N(2) Mn(1) N(5) 140.0(2) . . . yes N(2) Mn(1) N(6) 105.2(2) . . . yes N(3) Mn(1) N(4) 146.6(2) . . . yes N(3) Mn(1) N(5) 122.3(2) . . . yes N(3) Mn(1) N(6) 88.7(2) . . . yes N(4) Mn(1) N(5) 89.0(2) . . . yes N(4) Mn(1) N(6) 90.9(2) . . . yes N(5) Mn(1) N(6) 110.1(2) . . . yes C(19) Cr(1) C(19) 87.7(2) . . 18_544 yes C(19) Cr(1) C(19) 87.6(2) . . 17_554 yes C(19) Cr(1) C(19) 179.9457(2) . . 16_654 yes C(19) Cr(1) C(19) 92.4(2) . . 2_655 yes C(19) Cr(1) C(19) 92.3(2) . . 3_665 yes C(19) Cr(1) C(19) 92.4(2) 18_544 . 17_554 yes C(19) Cr(1) C(19) 92.4(2) 18_544 . 16_654 yes C(19) Cr(1) C(19) 87.7(2) 18_544 . 2_655 yes C(19) Cr(1) C(19) 179.9899(1) 18_544 . 3_665 yes C(19) Cr(1) C(19) 92.3(2) 17_554 . 16_654 yes C(19) Cr(1) C(19) 179.9470(2) 17_554 . 2_655 yes C(19) Cr(1) C(19) 87.6(2) 17_554 . 3_665 yes C(19) Cr(1) C(19) 87.7(2) 16_654 . 2_655 yes C(19) Cr(1) C(19) 87.6(2) 16_654 . 3_665 yes C(19) Cr(1) C(19) 92.3(2) 2_655 . 3_665 yes C(20) Cr(2) C(20) 91.1(2) . . 17 yes C(20) Cr(2) C(20) 91.1(2) . . 18_545 yes C(20) Cr(2) C(20) 88.9(2) . . 2_655 yes C(20) Cr(2) C(20) 179.9503(2) . . 16_655 yes C(20) Cr(2) C(20) 88.9(2) . . 3_665 yes C(20) Cr(2) C(20) 88.9(2) 17 . 18_545 yes C(20) Cr(2) C(20) 179.9628(2) 17 . 2_655 yes C(20) Cr(2) C(20) 88.9(2) 17 . 16_655 yes C(20) Cr(2) C(20) 91.1(2) 17 . 3_665 yes C(20) Cr(2) C(20) 91.1(2) 18_545 . 2_655 yes C(20) Cr(2) C(20) 88.9(2) 18_545 . 16_655 yes C(20) Cr(2) C(20) 179.9529(2) 18_545 . 3_665 yes C(20) Cr(2) C(20) 91.1(2) 2_655 . 16_655 yes C(20) Cr(2) C(20) 88.9(2) 2_655 . 3_665 yes C(20) Cr(2) C(20) 91.1(2) 16_655 . 3_665 yes O(1) Cl(1) O(2) 106.6(3) . . . yes O(1) Cl(1) O(3) 110.6(3) . . . yes O(1) Cl(1) O(4) 111.6(3) . . . yes O(2) Cl(1) O(3) 108.4(3) . . . yes O(2) Cl(1) O(4) 107.9(3) . . . yes O(3) Cl(1) O(4) 111.6(3) . . . yes Mn(1) N(1) C(1) 100.7(3) . . . yes Mn(1) N(1) C(6) 113.0(3) . . . yes Mn(1) N(1) C(13) 106.9(3) . . . yes C(1) N(1) C(6) 112.2(4) . . . yes C(1) N(1) C(13) 112.3(4) . . . yes C(6) N(1) C(13) 111.2(4) . . . yes Mn(1) N(2) C(4) 111.8(3) . . . yes Mn(1) N(2) C(5) 106.7(3) . . . yes Mn(1) N(2) C(7) 105.5(3) . . . yes C(4) N(2) C(5) 111.4(4) . . . yes C(4) N(2) C(7) 111.5(4) . . . yes C(5) N(2) C(7) 109.7(4) . . . yes Mn(1) N(3) C(2) 112.6(4) . . . yes Mn(1) N(3) C(3) 106.0(3) . . . yes Mn(1) N(3) H(25) 108.0 . . . no C(2) N(3) C(3) 114.1(5) . . . yes C(2) N(3) H(25) 108.0 . . . no C(3) N(3) H(25) 108.0 . . . no Mn(1) N(4) C(8) 114.5(4) . . . yes Mn(1) N(4) C(12) 127.9(4) . . . yes C(8) N(4) C(12) 117.5(5) . . . yes Mn(1) N(5) C(14) 117.6(4) . . . yes Mn(1) N(5) C(18) 124.2(4) . . . yes C(14) N(5) C(18) 118.2(5) . . . yes Mn(1) N(6) C(19) 158.4(5) . . . yes N(1) C(1) C(2) 111.4(4) . . . yes N(1) C(1) H(1) 109.0 . . . no N(1) C(1) H(2) 109.0 . . . no C(2) C(1) H(1) 109.0 . . . no C(2) C(1) H(2) 109.0 . . . no H(1) C(1) H(2) 109.5 . . . no N(3) C(2) C(1) 111.2(5) . . . yes N(3) C(2) H(3) 109.0 . . . no N(3) C(2) H(4) 109.0 . . . no C(1) C(2) H(3) 109.0 . . . no C(1) C(2) H(4) 109.0 . . . no H(3) C(2) H(4) 109.5 . . . no N(3) C(3) C(4) 112.0(5) . . . yes N(3) C(3) H(5) 108.8 . . . no N(3) C(3) H(6) 108.8 . . . no C(4) C(3) H(5) 108.8 . . . no C(4) C(3) H(6) 108.8 . . . no H(5) C(3) H(6) 109.5 . . . no N(2) C(4) C(3) 111.2(5) . . . yes N(2) C(4) H(7) 109.0 . . . no N(2) C(4) H(8) 109.0 . . . no C(3) C(4) H(7) 109.0 . . . no C(3) C(4) H(8) 109.0 . . . no H(7) C(4) H(8) 109.5 . . . no N(2) C(5) C(6) 111.1(4) . . . yes N(2) C(5) H(9) 109.1 . . . no N(2) C(5) H(10) 109.1 . . . no C(6) C(5) H(9) 109.1 . . . no C(6) C(5) H(10) 109.1 . . . no H(9) C(5) H(10) 109.5 . . . no N(1) C(6) C(5) 111.3(4) . . . yes N(1) C(6) H(11) 109.0 . . . no N(1) C(6) H(12) 109.0 . . . no C(5) C(6) H(11) 109.0 . . . no C(5) C(6) H(12) 109.0 . . . no H(11) C(6) H(12) 109.5 . . . no N(2) C(7) C(8) 110.2(4) . . . yes N(2) C(7) H(13) 109.3 . . . no N(2) C(7) H(14) 109.3 . . . no C(8) C(7) H(13) 109.3 . . . no C(8) C(7) H(14) 109.3 . . . no H(13) C(7) H(14) 109.5 . . . no N(4) C(8) C(7) 116.2(5) . . . yes N(4) C(8) C(9) 121.8(5) . . . yes C(7) C(8) C(9) 121.9(5) . . . yes C(8) C(9) C(10) 118.9(5) . . . yes C(8) C(9) H(17) 120.5 . . . no C(10) C(9) H(17) 120.5 . . . no C(9) C(10) C(11) 120.0(5) . . . yes C(9) C(10) H(18) 120.0 . . . no C(11) C(10) H(18) 120.0 . . . no C(10) C(11) C(12) 117.4(6) . . . yes C(10) C(11) H(19) 121.3 . . . no C(12) C(11) H(19) 121.3 . . . no N(4) C(12) C(11) 124.3(5) . . . yes N(4) C(12) H(20) 117.9 . . . no C(11) C(12) H(20) 117.9 . . . no N(1) C(13) C(14) 112.9(5) . . . yes N(1) C(13) H(15) 108.6 . . . no N(1) C(13) H(16) 108.6 . . . no C(14) C(13) H(15) 108.6 . . . no C(14) C(13) H(16) 108.6 . . . no H(15) C(13) H(16) 109.5 . . . no N(5) C(14) C(13) 116.3(5) . . . yes N(5) C(14) C(15) 121.4(6) . . . yes C(13) C(14) C(15) 122.2(5) . . . yes C(14) C(15) C(16) 119.6(6) . . . yes C(14) C(15) H(21) 120.2 . . . no C(16) C(15) H(21) 120.2 . . . no C(15) C(16) C(17) 120.0(6) . . . yes C(15) C(16) H(22) 120.0 . . . no C(17) C(16) H(22) 120.0 . . . no C(16) C(17) C(18) 117.4(6) . . . yes C(16) C(17) H(23) 121.3 . . . no C(18) C(17) H(23) 121.3 . . . no N(5) C(18) C(17) 123.5(6) . . . yes N(5) C(18) H(24) 118.3 . . . no C(17) C(18) H(24) 118.3 . . . no Cr(1) C(19) Cr(1) 0.0345(1) . . 18_544 yes Cr(1) C(19) Cr(1) 0.0221(1) . . 17_554 yes Cr(1) C(19) Cr(1) 0.0322(1) . . 2_655 yes Cr(1) C(19) Cr(1) 0.0411(1) . . 3_665 yes Cr(1) C(19) N(6) 175.0(5) . . . yes Cr(1) C(19) Cr(1) 0.0258(1) 18_544 . 17_554 yes Cr(1) C(19) Cr(1) 0.0281(1) 18_544 . 2_655 yes Cr(1) C(19) Cr(1) 0.0530(2) 18_544 . 3_665 yes Cr(1) C(19) N(6) 175.1(5) 18_544 . . yes Cr(1) C(19) Cr(1) 0.0101(1) 17_554 . 2_655 yes Cr(1) C(19) Cr(1) 0.0281(1) 17_554 . 3_665 yes Cr(1) C(19) N(6) 175.0(5) 17_554 . . yes Cr(1) C(19) Cr(1) 0.0258(1) 2_655 . 3_665 yes Cr(1) C(19) N(6) 175.0(5) 2_655 . . yes Cr(1) C(19) N(6) 175.0(5) 3_665 . . yes Cr(2) C(20) Cr(2) 0.0343(1) . . 18_545 yes Cr(2) C(20) Cr(2) 0.0332(1) . . 2_655 yes Cr(2) C(20) Cr(2) 0.0273(1) . . 3_665 yes Cr(2) C(20) N(7) 177.7(5) . . . yes Cr(2) C(20) Cr(2) 0.0080(1) 18_545 . 2_655 yes Cr(2) C(20) Cr(2) 0.0372(2) 18_545 . 3_665 yes Cr(2) C(20) N(7) 177.7(5) 18_545 . . yes Cr(2) C(20) Cr(2) 0.0417(1) 2_655 . 3_665 yes Cr(2) C(20) N(7) 177.7(5) 2_655 . . yes Cr(2) C(20) N(7) 177.7(5) 3_665 . . yes #------------------------------------------------------------------------------