data_8498 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C26.75 H41 Al Cl2.25 Cr N6' _chemical_formula_weight 605.40 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' 'Cl' 'Cl' 0.1484 0.1585 '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' 'Al' 'Al' 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M P2(1)/n 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 9.5897(5) _cell_length_b 18.4971(9) _cell_length_c 17.4936(9) _cell_angle_alpha 90.00 _cell_angle_beta 100.1510(10) _cell_angle_gamma 90.00 _cell_volume 3054.5(3) _cell_formula_units_Z 4 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 4797 _cell_measurement_theta_min 2.27 _cell_measurement_theta_max 27.02 _exptl_crystal_description BLOCK _exptl_crystal_colour GREEN _exptl_crystal_size_max 0.40 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.14 _exptl_crystal_density_meas 'not measured' _exptl_crystal_density_diffrn 1.316 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1275 _exptl_absorpt_coefficient_mu 0.627 _exptl_absorpt_correction_type 'empirical' _exptl_absorpt_correction_T_min 0.7877 _exptl_absorpt_correction_T_max 0.9174 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 21565 _diffrn_reflns_av_R_equivalents 0.0401 _diffrn_reflns_av_sigmaI/netI 0.0458 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -21 _diffrn_reflns_limit_k_max 24 _diffrn_reflns_limit_l_min -22 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_theta_min 1.62 _diffrn_reflns_theta_max 27.50 _reflns_number_total 7011 _reflns_number_gt 5885 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _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^)+(0.0570P)^2^+2.4402P] 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_extinction_coef ? _refine_ls_number_reflns 7011 _refine_ls_number_parameters 338 _refine_ls_number_restraints 2 _refine_ls_R_factor_all 0.0614 _refine_ls_R_factor_gt 0.0503 _refine_ls_wR_factor_ref 0.1217 _refine_ls_wR_factor_gt 0.1161 _refine_ls_goodness_of_fit_ref 1.073 _refine_ls_restrained_S_all 1.090 _refine_ls_shift/su_max 0.001 _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_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Cr1 Cr 0.70340(4) 0.74389(2) 0.40006(2) 0.01143(11) Uani 1 1 d . . . Al1 Al 0.78140(8) 0.96120(4) 0.33201(5) 0.02204(19) Uani 1 1 d D . . Cl1 Cl 0.70531(6) 0.84139(3) 0.30816(3) 0.01608(14) Uani 1 1 d . A . Cl2 Cl 0.47707(6) 0.71341(3) 0.33757(3) 0.01847(14) Uani 1 1 d . . . N1 N 0.6220(2) 0.81694(11) 0.48400(11) 0.0130(4) Uani 1 1 d . . . N2 N 0.6899(2) 0.81363(11) 0.55972(11) 0.0126(4) Uani 1 1 d . . . N3 N 0.7127(2) 0.66827(10) 0.48919(11) 0.0129(4) Uani 1 1 d . . . N4 N 0.7652(2) 0.69054(10) 0.56401(11) 0.0124(4) Uani 1 1 d . . . N5 N 0.9039(2) 0.77448(11) 0.45879(11) 0.0131(4) Uani 1 1 d . . . N6 N 0.9212(2) 0.78378(10) 0.53775(11) 0.0125(4) Uani 1 1 d . . . C1 C 0.8087(2) 0.76501(12) 0.57894(14) 0.0129(5) Uani 1 1 d . . . H1 H 0.8462 0.7699 0.6358 0.016 Uiso 1 1 calc R . . C2 C 0.5190(2) 0.86578(13) 0.48449(14) 0.0136(5) Uani 1 1 d . . . C3 C 0.5221(3) 0.89275(14) 0.55993(15) 0.0178(5) Uani 1 1 d . . . H3 H 0.4601 0.9278 0.5753 0.021 Uiso 1 1 calc R . . C4 C 0.6321(3) 0.85863(13) 0.60702(14) 0.0165(5) Uani 1 1 d . . . C5 C 0.4226(3) 0.88823(14) 0.41157(14) 0.0172(5) Uani 1 1 d . . . H5A H 0.4751 0.9182 0.3802 0.026 Uiso 1 1 calc R . . H5B H 0.3432 0.9160 0.4248 0.026 Uiso 1 1 calc R . . H5C H 0.3863 0.8452 0.3820 0.026 Uiso 1 1 calc R . . C6 C 0.6874(3) 0.86454(16) 0.69236(15) 0.0263(6) Uani 1 1 d . . . H6A H 0.6869 0.8167 0.7163 0.040 Uiso 1 1 calc R . . H6B H 0.6270 0.8975 0.7159 0.040 Uiso 1 1 calc R . . H6C H 0.7844 0.8833 0.7006 0.040 Uiso 1 1 calc R . . C7 C 0.6804(2) 0.59830(13) 0.49574(14) 0.0151(5) Uani 1 1 d . . . C8 C 0.7101(3) 0.57734(13) 0.57423(14) 0.0163(5) Uani 1 1 d . . . H8 H 0.6953 0.5308 0.5943 0.020 Uiso 1 1 calc R . . C9 C 0.7641(2) 0.63630(13) 0.61620(14) 0.0145(5) Uani 1 1 d . . . C10 C 0.6232(3) 0.55142(13) 0.42837(15) 0.0199(5) Uani 1 1 d . . . H10A H 0.5509 0.5780 0.3926 0.030 Uiso 1 1 calc R . . H10B H 0.5808 0.5080 0.4468 0.030 Uiso 1 1 calc R . . H10C H 0.7002 0.5374 0.4013 0.030 Uiso 1 1 calc R . . C11 C 0.8145(3) 0.64548(15) 0.70167(14) 0.0213(6) Uani 1 1 d . . . H11A H 0.9158 0.6571 0.7113 0.032 Uiso 1 1 calc R . . H11B H 0.7989 0.6005 0.7286 0.032 Uiso 1 1 calc R . . H11C H 0.7619 0.6849 0.7210 0.032 Uiso 1 1 calc R . . C12 C 1.0296(3) 0.79236(13) 0.44015(14) 0.0156(5) Uani 1 1 d . . . C13 C 1.1232(3) 0.81390(13) 0.50694(15) 0.0171(5) Uani 1 1 d . . . H13 H 1.2181 0.8297 0.5092 0.021 Uiso 1 1 calc R . . C14 C 1.0532(2) 0.80814(13) 0.56804(14) 0.0144(5) Uani 1 1 d . . . C15 C 1.0616(3) 0.78771(16) 0.35975(15) 0.0216(6) Uani 1 1 d . . . H15A H 1.0942 0.7388 0.3505 0.032 Uiso 1 1 calc R . . H15B H 1.1358 0.8227 0.3539 0.032 Uiso 1 1 calc R . . H15C H 0.9758 0.7986 0.3221 0.032 Uiso 1 1 calc R . . C16 C 1.0998(3) 0.82287(15) 0.65270(15) 0.0220(6) Uani 1 1 d . . . H16A H 1.0353 0.8578 0.6701 0.033 Uiso 1 1 calc R . . H16B H 1.1961 0.8427 0.6615 0.033 Uiso 1 1 calc R . . H16C H 1.0987 0.7778 0.6820 0.033 Uiso 1 1 calc R . . C17 C 0.7950(3) 0.67191(13) 0.33354(14) 0.0155(5) Uani 1 1 d . . . H17A H 0.8794 0.6505 0.3652 0.023 Uiso 1 1 calc R . . H17B H 0.8219 0.6974 0.2892 0.023 Uiso 1 1 calc R . . H17C H 0.7270 0.6336 0.3146 0.023 Uiso 1 1 calc R . . C18 C 0.9542(3) 0.97183(14) 0.28414(17) 0.0242(6) Uani 1 1 d . A . H18A H 0.9631 1.0222 0.2683 0.036 Uiso 1 1 calc R . . H18B H 0.9464 0.9403 0.2386 0.036 Uiso 1 1 calc R . . H18C H 1.0380 0.9582 0.3220 0.036 Uiso 1 1 calc R . . C19 C 0.8078(3) 0.97452(15) 0.44507(16) 0.0250(6) Uani 1 1 d . A . H19A H 0.8762 0.9390 0.4707 0.037 Uiso 1 1 calc R . . H19B H 0.7169 0.9678 0.4625 0.037 Uiso 1 1 calc R . . H19C H 0.8433 1.0234 0.4584 0.037 Uiso 1 1 calc R . . C1S C 0.3018(3) 0.65927(14) 0.57428(16) 0.0196(5) Uani 1 1 d . . . C2S C 0.1805(3) 0.62630(15) 0.59153(17) 0.0235(6) Uani 1 1 d . . . H2S H 0.1616 0.6279 0.6430 0.028 Uiso 1 1 calc R . . C3S C 0.0867(3) 0.59096(15) 0.53371(18) 0.0263(6) Uani 1 1 d . . . H3S H 0.0036 0.5691 0.5458 0.032 Uiso 1 1 calc R . . C4S C 0.1138(3) 0.58747(15) 0.45891(17) 0.0267(6) Uani 1 1 d . . . H4S H 0.0504 0.5627 0.4198 0.032 Uiso 1 1 calc R . . C5S C 0.2340(3) 0.62033(15) 0.44119(16) 0.0248(6) Uani 1 1 d . . . H5S H 0.2527 0.6184 0.3897 0.030 Uiso 1 1 calc R . . C6S C 0.3268(3) 0.65600(14) 0.49844(16) 0.0218(5) Uani 1 1 d . . . H6S H 0.4087 0.6786 0.4857 0.026 Uiso 1 1 calc R . . C7S C 0.4037(3) 0.69883(13) 0.63586(10) 0.0287(6) Uani 1 1 d . . . H7S1 H 0.3604 0.7053 0.6821 0.043 Uiso 1 1 calc R . . H7S2 H 0.4258 0.7462 0.6160 0.043 Uiso 1 1 calc R . . H7S3 H 0.4911 0.6706 0.6495 0.043 Uiso 1 1 calc R . . Cl3 Cl 0.60307(16) 1.00962(9) 0.26685(10) 0.0257(9) Uiso 0.326(5) 1 d PRD A 2 C20 C 0.61772(16) 1.01825(9) 0.27690(10) 0.0186(14) Uiso 0.674(5) 1 d PRD A 1 H20A H 0.5318 1.0046 0.2965 0.028 Uiso 0.674(5) 1 calc PR A 1 H20B H 0.6048 1.0083 0.2211 0.028 Uiso 0.674(5) 1 calc PR A 1 H20C H 0.6361 1.0699 0.2861 0.028 Uiso 0.674(5) 1 calc PR A 1 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 Cr1 0.01262(19) 0.01228(19) 0.00862(19) -0.00019(14) -0.00023(14) 0.00001(14) Al1 0.0223(4) 0.0184(4) 0.0266(4) -0.0005(3) 0.0077(3) -0.0035(3) Cl1 0.0199(3) 0.0149(3) 0.0129(3) 0.0023(2) 0.0014(2) -0.0008(2) Cl2 0.0173(3) 0.0212(3) 0.0154(3) 0.0004(2) -0.0012(2) -0.0029(2) N1 0.0138(10) 0.0158(10) 0.0086(9) 0.0011(8) -0.0006(7) -0.0014(8) N2 0.0130(10) 0.0140(10) 0.0100(9) -0.0014(8) -0.0005(8) 0.0006(7) N3 0.0148(10) 0.0128(10) 0.0102(9) -0.0010(8) -0.0001(8) -0.0001(8) N4 0.0143(10) 0.0129(10) 0.0087(9) -0.0006(7) -0.0015(7) -0.0007(7) N5 0.0131(10) 0.0159(10) 0.0097(9) -0.0010(8) 0.0002(8) 0.0008(8) N6 0.0127(9) 0.0145(10) 0.0098(9) -0.0007(8) 0.0003(8) 0.0009(8) C1 0.0138(11) 0.0133(11) 0.0112(11) 0.0000(9) 0.0005(9) 0.0003(9) C2 0.0113(11) 0.0136(11) 0.0160(12) 0.0012(9) 0.0029(9) -0.0016(9) C3 0.0156(12) 0.0188(12) 0.0187(13) -0.0018(10) 0.0020(10) 0.0040(9) C4 0.0168(12) 0.0181(12) 0.0147(12) -0.0026(9) 0.0031(9) 0.0009(9) C5 0.0141(11) 0.0217(13) 0.0152(12) 0.0024(10) 0.0011(9) 0.0025(10) C6 0.0286(15) 0.0346(16) 0.0140(13) -0.0071(11) -0.0012(11) 0.0108(12) C7 0.0138(11) 0.0144(12) 0.0165(12) -0.0011(9) 0.0008(9) 0.0014(9) C8 0.0182(12) 0.0145(12) 0.0161(12) 0.0025(9) 0.0021(10) -0.0005(9) C9 0.0122(11) 0.0173(12) 0.0140(12) 0.0025(9) 0.0026(9) 0.0018(9) C10 0.0262(14) 0.0139(12) 0.0175(13) -0.0019(10) -0.0016(10) -0.0031(10) C11 0.0257(14) 0.0234(13) 0.0133(12) 0.0033(10) -0.0013(10) -0.0018(11) C12 0.0167(12) 0.0150(11) 0.0147(12) 0.0021(9) 0.0018(9) 0.0016(9) C13 0.0120(11) 0.0195(12) 0.0191(12) 0.0022(10) 0.0004(9) -0.0018(9) C14 0.0136(11) 0.0126(11) 0.0155(12) 0.0001(9) -0.0016(9) -0.0004(9) C15 0.0179(12) 0.0318(15) 0.0154(13) 0.0012(11) 0.0033(10) -0.0011(11) C16 0.0178(12) 0.0308(15) 0.0154(13) -0.0040(11) -0.0021(10) -0.0066(11) C17 0.0198(12) 0.0142(11) 0.0119(11) 0.0000(9) 0.0013(9) 0.0051(9) C18 0.0213(13) 0.0178(13) 0.0369(16) 0.0026(11) 0.0145(12) -0.0021(10) C19 0.0258(14) 0.0199(13) 0.0287(15) -0.0060(11) 0.0032(12) -0.0050(11) C1S 0.0187(12) 0.0177(12) 0.0228(13) 0.0012(10) 0.0050(10) 0.0041(10) C2S 0.0251(14) 0.0224(14) 0.0249(14) 0.0009(11) 0.0098(11) 0.0029(11) C3S 0.0178(13) 0.0235(14) 0.0383(17) 0.0012(12) 0.0067(12) 0.0017(11) C4S 0.0245(14) 0.0214(14) 0.0299(15) -0.0038(12) -0.0071(12) 0.0067(11) C5S 0.0311(15) 0.0243(14) 0.0190(13) 0.0025(11) 0.0042(11) 0.0075(11) C6S 0.0216(13) 0.0189(13) 0.0260(14) 0.0045(11) 0.0078(11) 0.0053(10) C7S 0.0263(15) 0.0328(16) 0.0269(15) -0.0009(12) 0.0048(12) -0.0048(12) _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 Cr1 C17 2.064(2) . ? Cr1 N3 2.085(2) . ? Cr1 N5 2.092(2) . ? Cr1 N1 2.235(2) . ? Cr1 Cl2 2.3211(7) . ? Cr1 Cl1 2.4182(7) . ? Al1 C19 1.965(3) . ? Al1 C20 1.9933(15) . ? Al1 C18 1.994(3) . ? Al1 Cl3 2.0831(15) . ? Al1 Cl1 2.3474(10) . ? N1 C2 1.339(3) . ? N1 N2 1.370(3) . ? N2 C4 1.359(3) . ? N2 C1 1.444(3) . ? N3 C7 1.340(3) . ? N3 N4 1.380(3) . ? N4 C9 1.358(3) . ? N4 C1 1.450(3) . ? N5 C12 1.344(3) . ? N5 N6 1.373(3) . ? N6 C14 1.360(3) . ? N6 C1 1.441(3) . ? C2 C3 1.406(3) . ? C2 C5 1.496(3) . ? C3 C4 1.372(3) . ? C4 C6 1.498(3) . ? C7 C8 1.407(3) . ? C7 C10 1.488(3) . ? C8 C9 1.365(3) . ? C9 C11 1.498(3) . ? C12 C13 1.400(3) . ? C12 C15 1.494(3) . ? C13 C14 1.362(4) . ? C14 C16 1.495(3) . ? C1S C6S 1.390(4) . ? C1S C2S 1.393(4) . ? C1S C7S 1.510(3) . ? C2S C3S 1.392(4) . ? C3S C4S 1.380(4) . ? C4S C5S 1.385(4) . ? C5S C6S 1.384(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 _geom_angle_publ_flag C17 Cr1 N3 91.29(9) . . ? C17 Cr1 N5 90.33(9) . . ? N3 Cr1 N5 84.25(8) . . ? C17 Cr1 N1 173.31(8) . . ? N3 Cr1 N1 83.57(7) . . ? N5 Cr1 N1 84.90(7) . . ? C17 Cr1 Cl2 91.90(7) . . ? N3 Cr1 Cl2 95.87(6) . . ? N5 Cr1 Cl2 177.76(6) . . ? N1 Cr1 Cl2 92.89(5) . . ? C17 Cr1 Cl1 93.00(7) . . ? N3 Cr1 Cl1 173.33(6) . . ? N5 Cr1 Cl1 90.62(6) . . ? N1 Cr1 Cl1 91.74(5) . . ? Cl2 Cr1 Cl1 89.09(2) . . ? C19 Al1 C20 111.78(11) . . ? C19 Al1 C18 116.20(13) . . ? C20 Al1 C18 112.74(10) . . ? C19 Al1 Cl3 116.39(10) . . ? C20 Al1 Cl3 6.9 . . ? C18 Al1 Cl3 113.00(10) . . ? C19 Al1 Cl1 106.15(9) . . ? C20 Al1 Cl1 102.72(7) . . ? C18 Al1 Cl1 105.89(9) . . ? Cl3 Al1 Cl1 96.26(6) . . ? Al1 Cl1 Cr1 128.64(3) . . ? C2 N1 N2 104.42(19) . . ? C2 N1 Cr1 139.04(16) . . ? N2 N1 Cr1 116.53(14) . . ? C4 N2 N1 112.71(19) . . ? C4 N2 C1 129.0(2) . . ? N1 N2 C1 118.28(19) . . ? C7 N3 N4 104.97(19) . . ? C7 N3 Cr1 137.03(17) . . ? N4 N3 Cr1 118.00(14) . . ? C9 N4 N3 111.87(19) . . ? C9 N4 C1 128.1(2) . . ? N3 N4 C1 119.99(18) . . ? C12 N5 N6 105.00(18) . . ? C12 N5 Cr1 137.16(17) . . ? N6 N5 Cr1 117.75(14) . . ? C14 N6 N5 111.88(19) . . ? C14 N6 C1 127.8(2) . . ? N5 N6 C1 120.30(19) . . ? N6 C1 N2 111.29(19) . . ? N6 C1 N4 110.86(19) . . ? N2 C1 N4 111.05(19) . . ? N1 C2 C3 110.6(2) . . ? N1 C2 C5 121.8(2) . . ? C3 C2 C5 127.5(2) . . ? C4 C3 C2 106.7(2) . . ? N2 C4 C3 105.6(2) . . ? N2 C4 C6 122.7(2) . . ? C3 C4 C6 131.7(2) . . ? N3 C7 C8 109.8(2) . . ? N3 C7 C10 123.6(2) . . ? C8 C7 C10 126.5(2) . . ? C9 C8 C7 107.3(2) . . ? N4 C9 C8 106.0(2) . . ? N4 C9 C11 123.2(2) . . ? C8 C9 C11 130.8(2) . . ? N5 C12 C13 109.8(2) . . ? N5 C12 C15 123.8(2) . . ? C13 C12 C15 126.4(2) . . ? C14 C13 C12 107.5(2) . . ? N6 C14 C13 105.9(2) . . ? N6 C14 C16 122.8(2) . . ? C13 C14 C16 131.3(2) . . ? C6S C1S C2S 118.6(3) . . ? C6S C1S C7S 120.2(2) . . ? C2S C1S C7S 121.2(2) . . ? C3S C2S C1S 120.4(3) . . ? C4S C3S C2S 120.4(3) . . ? C3S C4S C5S 119.6(3) . . ? C6S C5S C4S 120.1(3) . . ? C5S C6S C1S 120.9(3) . . ? _diffrn_measured_fraction_theta_max 1.000 _diffrn_reflns_theta_full 27.50 _diffrn_measured_fraction_theta_full 1.000 _refine_diff_density_max 0.485 _refine_diff_density_min -0.530 _refine_diff_density_rms 0.087