Supplementary Material (ESI) for New Journal of Chemistry Thsi journal is (c) The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2003 data_global _publ_contact_author_email salah.elfallah@qi.ub.es _publ_contact_author_name 'Mohamed Salah El Fallah' _journal_name_full 'New J.Chem.(Nouv.J.Chim.)' _journal_coden_Cambridge 0440 _journal_year ? _journal_volume ? _journal_page_first ? loop_ _publ_author_name 'M.Salah El Fallah' J.Ribas X.Solans M.Font-Bardia data_salgc52a _database_code_CSD 197530 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_sum 'C42 H80 Cr2 Cu3 N24 O4' _chemical_formula_weight 1279.92 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' Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting ? _symmetry_space_group_name_H-M ? loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 8.945(3) _cell_length_b 33.559(8) _cell_length_c 9.959(15) _cell_angle_alpha 90.00 _cell_angle_beta 96.389(10) _cell_angle_gamma 90.00 _cell_volume 2971(5) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description ? _exptl_crystal_colour ? _exptl_crystal_size_max ? _exptl_crystal_size_mid ? _exptl_crystal_size_min ? _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.431 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1334 _exptl_absorpt_coefficient_mu 1.470 _exptl_absorpt_correction_type ? _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71069 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type ? _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 9078 _diffrn_reflns_av_R_equivalents 0.0389 _diffrn_reflns_av_sigmaI/netI 0.0721 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 47 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 13 _diffrn_reflns_theta_min 2.15 _diffrn_reflns_theta_max 29.95 _reflns_number_total 8540 _reflns_number_gt 1544 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _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 w=1/[\s^2^(Fo^2^)+(0.0573P)^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 mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 8540 _refine_ls_number_parameters 343 _refine_ls_number_restraints 43 _refine_ls_R_factor_all 0.0804 _refine_ls_R_factor_gt 0.0571 _refine_ls_wR_factor_ref 0.2131 _refine_ls_wR_factor_gt 0.1289 _refine_ls_goodness_of_fit_ref 0.771 _refine_ls_restrained_S_all 0.769 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 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_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Cu1 Cu 0.18179(13) 0.31402(4) 1.09559(12) 0.0396(4) Uani 1 d . . . Cu2 Cu 0.5000 0.5000 0.5000 0.0500(6) Uani 1 d S . . Cr Cr 0.20786(17) 0.37291(5) 0.60774(14) 0.0349(5) Uani 1 d . . . N1 N -0.0368(11) 0.3012(3) 1.1034(7) 0.041(3) Uani 1 d . . . H1N H -0.053(12) 0.299(3) 1.037(9) 0.049 Uiso 1 d . . . N2 N 0.2108(8) 0.2555(2) 1.1038(7) 0.036(2) Uani 1 d . . . N3 N 0.3995(9) 0.3271(3) 1.0910(7) 0.044(3) Uani 1 d D . . H3N H 0.457(8) 0.322(3) 1.176(4) 0.052 Uiso 1 d D . . N4 N 0.1497(8) 0.3731(2) 1.0830(7) 0.036(2) Uani 1 d . . . N5 N -0.1428(10) 0.3769(3) 0.4993(9) 0.062(3) Uani 1 d . . . N6 N 0.2381(9) 0.3124(3) 0.3612(8) 0.0491(17) Uani 1 d . . . N7 N 0.1366(9) 0.3081(3) 0.8332(8) 0.0491(17) Uani 1 d . . . N8 N 0.5527(10) 0.3610(3) 0.7149(8) 0.049(3) Uani 1 d . . . N9 N 0.1583(11) 0.4397(3) 0.8315(9) 0.061(3) Uani 1 d . . . N10 N 0.3343(11) 0.4426(3) 0.4339(8) 0.057(3) Uani 1 d . . . N11 N 0.5581(14) 0.5084(3) 0.3127(9) 0.079(3) Uani 1 d . . . N12 N 0.3144(14) 0.5340(3) 0.4739(11) 0.075(4) Uani 1 d . . . H12N H 0.358(13) 0.558(3) 0.481(12) 0.090 Uiso 1 d . . . C1 C -0.0516(11) 0.2602(3) 1.1402(10) 0.052(2) Uani 1 d U . . H1 H -0.1518 0.2506 1.1096 0.062 Uiso 1 calc R . . H1A H -0.0339 0.2571 1.2375 0.062 Uiso 1 calc R . . C2 C 0.0650(11) 0.2375(3) 1.0719(10) 0.052(2) Uani 1 d U . . H2 H 0.0681 0.2100 1.1023 0.062 Uiso 1 calc R . . H2A H 0.0380 0.2377 0.9749 0.062 Uiso 1 calc R . . C3 C 0.3250(12) 0.2380(3) 1.0206(10) 0.059(2) Uani 1 d U . . H3 H 0.3326 0.2095 1.0372 0.071 Uiso 1 calc R . . H3A H 0.2916 0.2419 0.9255 0.071 Uiso 1 calc R . . C4 C 0.4768(12) 0.2567(3) 1.0536(9) 0.060(2) Uani 1 d U . . H4 H 0.5499 0.2414 1.0099 0.071 Uiso 1 calc R . . H4A H 0.5047 0.2550 1.1504 0.071 Uiso 1 calc R . . C5 C 0.4853(12) 0.2995(3) 1.0111(10) 0.059(2) Uani 1 d U . . H5 H 0.5899 0.3077 1.0202 0.071 Uiso 1 calc R . . H5A H 0.4467 0.3017 0.9165 0.071 Uiso 1 calc R . . C6 C 0.4078(12) 0.3682(3) 1.0477(9) 0.054(3) Uani 1 d U . . H6 H 0.3877 0.3699 0.9502 0.064 Uiso 1 calc R . . H6A H 0.5077 0.3788 1.0743 0.064 Uiso 1 calc R . . C7 C 0.2946(11) 0.3916(3) 1.1118(9) 0.054(3) Uani 1 d U . . H7 H 0.3222 0.3926 1.2088 0.065 Uiso 1 calc R . . H7A H 0.2911 0.4186 1.0772 0.065 Uiso 1 calc R . . C8 C 0.0365(11) 0.3911(3) 1.1622(9) 0.054(2) Uani 1 d U . . H8 H 0.0230 0.4189 1.1366 0.065 Uiso 1 calc R . . H8A H 0.0742 0.3903 1.2573 0.065 Uiso 1 calc R . . C9 C -0.1144(11) 0.3704(3) 1.1421(9) 0.054(2) Uani 1 d U . . H9 H -0.1847 0.3856 1.1893 0.065 Uiso 1 calc R . . H9A H -0.1505 0.3712 1.0466 0.065 Uiso 1 calc R . . C10 C -0.1176(11) 0.3294(3) 1.1870(10) 0.054(2) Uani 1 d U . . H10 H -0.2216 0.3209 1.1846 0.065 Uiso 1 calc R . . H10A H -0.0724 0.3279 1.2800 0.065 Uiso 1 calc R . . C11 C -0.0180(13) 0.3775(4) 0.5373(9) 0.047(3) Uani 1 d . . . C12 C 0.2318(10) 0.3321(3) 0.4542(9) 0.031(3) Uani 1 d . . . C13 C 0.1605(10) 0.3298(3) 0.7455(10) 0.037(3) Uani 1 d . . . C14 C 0.4259(12) 0.3665(4) 0.6766(9) 0.050(4) Uani 1 d . . . C15 C 0.1726(11) 0.4162(3) 0.7512(10) 0.043(3) Uani 1 d . . . C16 C 0.2811(11) 0.4176(3) 0.4866(8) 0.035(3) Uani 1 d . . . C17 C 0.4306(18) 0.5102(5) 0.1973(14) 0.121(4) Uani 1 d U . . H17 H 0.3855 0.4840 0.1837 0.146 Uiso 1 calc R . . H17A H 0.4707 0.5179 0.1146 0.146 Uiso 1 calc R . . C18 C 0.3104(16) 0.5402(5) 0.2293(14) 0.122(4) Uani 1 d U . . H18 H 0.2367 0.5422 0.1504 0.146 Uiso 1 calc R . . H18A H 0.3583 0.5661 0.2421 0.146 Uiso 1 calc R . . C19 C 0.2243(17) 0.5319(4) 0.3542(14) 0.122(4) Uani 1 d U . . H19 H 0.1432 0.5510 0.3552 0.146 Uiso 1 calc R . . H19A H 0.1799 0.5055 0.3453 0.146 Uiso 1 calc R . . C20 C 0.2291(16) 0.5257(5) 0.596(2) 0.121(7) Uani 1 d . . . H20 H 0.1613 0.5475 0.6102 0.145 Uiso 1 calc R . . H20A H 0.1707 0.5014 0.5826 0.145 Uiso 1 calc R . . C21 C 0.342(2) 0.5217(5) 0.7111(17) 0.123(7) Uani 1 d . . . H21 H 0.3960 0.5466 0.7265 0.148 Uiso 1 calc R . . H21A H 0.2941 0.5155 0.7912 0.148 Uiso 1 calc R . . O1W O 0.8006(7) 0.3119(2) 0.8206(6) 0.057(2) Uani 1 d . . . O2W O 0.5767(7) 0.3546(2) 0.3535(7) 0.076(3) Uani 1 d . . . 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 Cu1 0.0391(8) 0.0502(10) 0.0306(7) -0.0030(8) 0.0090(6) -0.0021(8) Cu2 0.0694(15) 0.0559(15) 0.0246(10) 0.0028(10) 0.0047(10) -0.0073(13) Cr 0.0442(12) 0.0434(12) 0.0176(8) 0.0032(9) 0.0062(8) -0.0011(10) N1 0.044(6) 0.051(7) 0.029(5) -0.010(6) 0.004(5) -0.025(5) N2 0.037(5) 0.046(6) 0.027(4) 0.004(4) 0.011(4) -0.005(5) N3 0.047(6) 0.064(7) 0.018(5) -0.001(5) -0.003(4) 0.004(5) N4 0.032(5) 0.055(6) 0.023(4) -0.016(5) 0.009(4) -0.002(5) N5 0.050(7) 0.083(8) 0.052(6) -0.017(6) 0.004(5) -0.023(7) N6 0.051(4) 0.067(5) 0.032(3) 0.002(4) 0.013(3) -0.013(4) N7 0.051(4) 0.067(5) 0.032(3) 0.002(4) 0.013(3) -0.013(4) N8 0.056(7) 0.064(7) 0.027(5) 0.005(5) 0.004(5) 0.009(6) N9 0.092(8) 0.055(8) 0.032(6) -0.014(5) -0.011(5) 0.001(6) N10 0.099(9) 0.033(7) 0.039(6) 0.008(5) 0.015(6) -0.013(6) N11 0.123(10) 0.072(10) 0.047(6) 0.004(6) 0.033(7) -0.003(7) N12 0.113(11) 0.047(8) 0.062(7) 0.003(7) 0.000(7) -0.010(7) C1 0.057(6) 0.066(7) 0.036(5) 0.006(4) 0.015(4) -0.019(5) C2 0.057(6) 0.065(7) 0.036(5) 0.007(4) 0.015(4) -0.019(5) C3 0.077(5) 0.074(6) 0.026(4) -0.002(4) 0.002(4) 0.012(5) C4 0.077(5) 0.074(6) 0.026(4) -0.002(4) 0.002(4) 0.012(5) C5 0.076(5) 0.074(6) 0.026(4) -0.002(4) 0.002(4) 0.012(5) C6 0.061(7) 0.081(8) 0.018(4) 0.000(4) 0.000(4) -0.016(5) C7 0.061(7) 0.082(8) 0.018(4) 0.000(4) 0.000(4) -0.016(5) C8 0.050(4) 0.081(6) 0.031(4) -0.003(4) 0.008(4) 0.024(5) C9 0.050(4) 0.082(6) 0.031(4) -0.003(4) 0.008(3) 0.024(5) C10 0.050(4) 0.082(6) 0.031(4) -0.004(4) 0.009(4) 0.024(5) C11 0.064(9) 0.062(9) 0.015(6) 0.001(6) 0.005(6) 0.004(8) C12 0.045(7) 0.034(7) 0.016(5) 0.000(5) 0.014(5) -0.008(5) C13 0.032(7) 0.041(8) 0.037(7) -0.005(6) -0.004(5) 0.006(6) C14 0.051(8) 0.087(10) 0.014(5) 0.001(6) 0.007(6) 0.022(8) C15 0.059(8) 0.045(9) 0.027(6) 0.000(6) 0.010(6) 0.000(7) C16 0.061(8) 0.034(8) 0.009(5) -0.003(5) -0.002(5) 0.008(6) C17 0.148(10) 0.123(9) 0.079(7) 0.015(7) -0.052(7) -0.032(7) C18 0.148(10) 0.123(9) 0.080(7) 0.015(7) -0.053(7) -0.031(7) C19 0.147(10) 0.123(9) 0.080(7) 0.015(7) -0.053(7) -0.031(7) C20 0.061(13) 0.109(15) 0.20(2) -0.004(15) 0.023(13) 0.004(10) C21 0.16(2) 0.096(15) 0.129(16) -0.065(13) 0.094(14) -0.063(15) O1W 0.051(5) 0.082(6) 0.038(4) -0.002(4) 0.004(3) 0.005(5) O2W 0.050(5) 0.133(8) 0.046(5) -0.007(5) 0.004(4) 0.000(5) _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 Cu1 N2 1.981(8) . ? Cu1 N3 2.002(8) . ? Cu1 N4 2.006(8) . ? Cu1 N1 2.012(10) . ? Cu2 N12 2.008(12) . ? Cu2 N12 2.008(12) 3_666 ? Cu2 N11 2.011(9) . ? Cu2 N11 2.011(9) 3_666 ? Cu2 N10 2.474(9) 3_666 ? Cu2 N10 2.474(9) . ? Cr C14 2.006(11) . ? Cr C13 2.069(11) . ? Cr C11 2.069(11) . ? Cr C16 2.076(10) . ? Cr C12 2.082(10) . ? Cr C15 2.086(11) . ? N1 C1 1.432(13) . ? N1 C10 1.498(12) . ? N1 H1N 0.67(9) . ? N2 C2 1.440(10) . ? N2 C3 1.505(11) . ? N3 C6 1.449(12) . ? N3 C5 1.488(11) . ? N3 H3N 0.960(10) . ? N4 C7 1.437(11) . ? N4 C8 1.481(10) . ? N5 C11 1.138(11) . ? N6 C12 1.144(10) . ? N7 C13 1.176(11) . ? N8 C14 1.170(10) . ? N9 C15 1.140(11) . ? N10 C16 1.124(10) . ? N11 C21 1.386(16) 3_666 ? N11 C17 1.527(15) . ? N12 C19 1.364(14) . ? N12 C20 1.534(18) . ? N12 H12N 0.90(10) . ? C1 C2 1.514(12) . ? C1 H1 0.9700 . ? C1 H1A 0.9700 . ? C2 H2 0.9700 . ? C2 H2A 0.9700 . ? C3 C4 1.499(13) . ? C3 H3 0.9700 . ? C3 H3A 0.9700 . ? C4 C5 1.503(13) . ? C4 H4 0.9700 . ? C4 H4A 0.9700 . ? C5 H5 0.9700 . ? C5 H5A 0.9700 . ? C6 C7 1.480(12) . ? C6 H6 0.9700 . ? C6 H6A 0.9700 . ? C7 H7 0.9700 . ? C7 H7A 0.9700 . ? C8 C9 1.511(12) . ? C8 H8 0.9700 . ? C8 H8A 0.9700 . ? C9 C10 1.450(13) . ? C9 H9 0.9700 . ? C9 H9A 0.9700 . ? C10 H10 0.9700 . ? C10 H10A 0.9700 . ? C17 C18 1.533(18) . ? C17 H17 0.9700 . ? C17 H17A 0.9700 . ? C18 C19 1.560(18) . ? C18 H18 0.9700 . ? C18 H18A 0.9700 . ? C19 H19 0.9700 . ? C19 H19A 0.9700 . ? C20 C21 1.446(18) . ? C20 H20 0.9700 . ? C20 H20A 0.9700 . ? C21 N11 1.386(16) 3_666 ? C21 H21 0.9700 . ? C21 H21A 0.9700 . ? 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 N2 Cu1 N3 95.5(3) . . ? N2 Cu1 N4 178.7(3) . . ? N3 Cu1 N4 85.1(3) . . ? N2 Cu1 N1 84.8(4) . . ? N3 Cu1 N1 179.0(3) . . ? N4 Cu1 N1 94.6(4) . . ? N12 Cu2 N12 180.000(3) . 3_666 ? N12 Cu2 N11 95.5(5) . . ? N12 Cu2 N11 84.5(5) 3_666 . ? N12 Cu2 N11 84.5(5) . 3_666 ? N12 Cu2 N11 95.5(5) 3_666 3_666 ? N11 Cu2 N11 180.000(4) . 3_666 ? N12 Cu2 N10 93.1(4) . 3_666 ? N12 Cu2 N10 86.9(4) 3_666 3_666 ? N11 Cu2 N10 85.9(4) . 3_666 ? N11 Cu2 N10 94.1(4) 3_666 3_666 ? N12 Cu2 N10 86.9(4) . . ? N12 Cu2 N10 93.1(4) 3_666 . ? N11 Cu2 N10 94.1(4) . . ? N11 Cu2 N10 85.9(4) 3_666 . ? N10 Cu2 N10 180.000(1) 3_666 . ? C14 Cr C13 87.7(4) . . ? C14 Cr C11 178.0(5) . . ? C13 Cr C11 90.7(4) . . ? C14 Cr C16 85.4(4) . . ? C13 Cr C16 172.4(4) . . ? C11 Cr C16 96.3(4) . . ? C14 Cr C12 90.3(4) . . ? C13 Cr C12 94.2(4) . . ? C11 Cr C12 88.6(4) . . ? C16 Cr C12 89.0(4) . . ? C14 Cr C15 93.2(4) . . ? C13 Cr C15 88.6(4) . . ? C11 Cr C15 88.0(4) . . ? C16 Cr C15 88.7(4) . . ? C12 Cr C15 175.7(4) . . ? C1 N1 C10 113.5(8) . . ? C1 N1 Cu1 109.5(7) . . ? C10 N1 Cu1 114.7(7) . . ? C1 N1 H1N 98(10) . . ? C10 N1 H1N 124(10) . . ? Cu1 N1 H1N 95(10) . . ? C2 N2 C3 111.6(8) . . ? C2 N2 Cu1 107.2(6) . . ? C3 N2 Cu1 117.3(6) . . ? C6 N3 C5 112.8(8) . . ? C6 N3 Cu1 107.3(6) . . ? C5 N3 Cu1 115.8(7) . . ? C6 N3 H3N 114(5) . . ? C5 N3 H3N 96(5) . . ? Cu1 N3 H3N 112(5) . . ? C7 N4 C8 111.9(8) . . ? C7 N4 Cu1 107.1(6) . . ? C8 N4 Cu1 118.2(6) . . ? C16 N10 Cu2 136.9(8) . . ? C21 N11 C17 110.0(13) 3_666 . ? C21 N11 Cu2 107.1(9) 3_666 . ? C17 N11 Cu2 117.1(9) . . ? C19 N12 C20 112.7(13) . . ? C19 N12 Cu2 118.8(10) . . ? C20 N12 Cu2 105.7(8) . . ? C19 N12 H12N 109(8) . . ? C20 N12 H12N 110(8) . . ? Cu2 N12 H12N 99(8) . . ? N1 C1 C2 106.3(8) . . ? N1 C1 H1 110.5 . . ? C2 C1 H1 110.5 . . ? N1 C1 H1A 110.5 . . ? C2 C1 H1A 110.5 . . ? H1 C1 H1A 108.7 . . ? N2 C2 C1 110.0(8) . . ? N2 C2 H2 109.7 . . ? C1 C2 H2 109.7 . . ? N2 C2 H2A 109.7 . . ? C1 C2 H2A 109.7 . . ? H2 C2 H2A 108.2 . . ? C4 C3 N2 111.7(9) . . ? C4 C3 H3 109.3 . . ? N2 C3 H3 109.3 . . ? C4 C3 H3A 109.3 . . ? N2 C3 H3A 109.3 . . ? H3 C3 H3A 108.0 . . ? C3 C4 C5 114.3(10) . . ? C3 C4 H4 108.7 . . ? C5 C4 H4 108.7 . . ? C3 C4 H4A 108.7 . . ? C5 C4 H4A 108.7 . . ? H4 C4 H4A 107.6 . . ? N3 C5 C4 113.6(9) . . ? N3 C5 H5 108.8 . . ? C4 C5 H5 108.8 . . ? N3 C5 H5A 108.8 . . ? C4 C5 H5A 108.8 . . ? H5 C5 H5A 107.7 . . ? N3 C6 C7 108.4(9) . . ? N3 C6 H6 110.0 . . ? C7 C6 H6 110.0 . . ? N3 C6 H6A 110.0 . . ? C7 C6 H6A 110.0 . . ? H6 C6 H6A 108.4 . . ? N4 C7 C6 109.3(9) . . ? N4 C7 H7 109.8 . . ? C6 C7 H7 109.8 . . ? N4 C7 H7A 109.8 . . ? C6 C7 H7A 109.8 . . ? H7 C7 H7A 108.3 . . ? N4 C8 C9 113.3(8) . . ? N4 C8 H8 108.9 . . ? C9 C8 H8 108.9 . . ? N4 C8 H8A 108.9 . . ? C9 C8 H8A 108.9 . . ? H8 C8 H8A 107.7 . . ? C10 C9 C8 116.4(9) . . ? C10 C9 H9 108.2 . . ? C8 C9 H9 108.2 . . ? C10 C9 H9A 108.2 . . ? C8 C9 H9A 108.2 . . ? H9 C9 H9A 107.3 . . ? C9 C10 N1 113.6(9) . . ? C9 C10 H10 108.8 . . ? N1 C10 H10 108.8 . . ? C9 C10 H10A 108.8 . . ? N1 C10 H10A 108.8 . . ? H10 C10 H10A 107.7 . . ? N5 C11 Cr 174.9(12) . . ? N6 C12 Cr 173.2(9) . . ? N7 C13 Cr 173.6(9) . . ? N8 C14 Cr 177.1(11) . . ? N9 C15 Cr 177.7(10) . . ? N10 C16 Cr 171.4(9) . . ? N11 C17 C18 110.6(12) . . ? N11 C17 H17 109.5 . . ? C18 C17 H17 109.5 . . ? N11 C17 H17A 109.5 . . ? C18 C17 H17A 109.5 . . ? H17 C17 H17A 108.1 . . ? C17 C18 C19 117.8(14) . . ? C17 C18 H18 107.9 . . ? C19 C18 H18 107.9 . . ? C17 C18 H18A 107.9 . . ? C19 C18 H18A 107.9 . . ? H18 C18 H18A 107.2 . . ? N12 C19 C18 113.0(13) . . ? N12 C19 H19 109.0 . . ? C18 C19 H19 109.0 . . ? N12 C19 H19A 109.0 . . ? C18 C19 H19A 109.0 . . ? H19 C19 H19A 107.8 . . ? C21 C20 N12 106.2(12) . . ? C21 C20 H20 110.5 . . ? N12 C20 H20 110.5 . . ? C21 C20 H20A 110.5 . . ? N12 C20 H20A 110.5 . . ? H20 C20 H20A 108.7 . . ? N11 C21 C20 109.9(14) 3_666 . ? N11 C21 H21 109.7 3_666 . ? C20 C21 H21 109.7 . . ? N11 C21 H21A 109.7 3_666 . ? C20 C21 H21A 109.7 . . ? H21 C21 H21A 108.2 . . ? _diffrn_measured_fraction_theta_max 0.974 _diffrn_reflns_theta_full 29.95 _diffrn_measured_fraction_theta_full 0.974 _refine_diff_density_max 0.674 _refine_diff_density_min -0.401 _refine_diff_density_rms 0.103