data_ta07 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C31 H36 Cl4 Cr N O4 P2' _chemical_formula_weight 742.35 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' 'P' 'P' 0.1023 0.0942 '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' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M P2(1)/c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 9.7683(6) _cell_length_b 16.6273(10) _cell_length_c 20.9934(13) _cell_angle_alpha 90.00 _cell_angle_beta 94.9900(10) _cell_angle_gamma 90.00 _cell_volume 3396.8(4) _cell_formula_units_Z 4 _cell_measurement_temperature 98(2) _cell_measurement_reflns_used 18411 _cell_measurement_theta_min 2.30 _cell_measurement_theta_max 28.06 _exptl_crystal_description Fragment _exptl_crystal_colour Green _exptl_crystal_size_max 0.34 _exptl_crystal_size_mid 0.32 _exptl_crystal_size_min 0.11 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.452 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1532 _exptl_absorpt_coefficient_mu 0.782 _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min 0.7769 _exptl_absorpt_correction_T_max 0.9189 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 98(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'normal-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker SMART 1000' _diffrn_measurement_method '\w scans at 5 \f settings' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 47756 _diffrn_reflns_av_R_equivalents 0.0634 _diffrn_reflns_av_sigmaI/netI 0.0425 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -22 _diffrn_reflns_limit_k_max 21 _diffrn_reflns_limit_l_min -27 _diffrn_reflns_limit_l_max 27 _diffrn_reflns_theta_min 1.56 _diffrn_reflns_theta_max 28.33 _reflns_number_total 7883 _reflns_number_gt 5893 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART v5.054' _computing_cell_refinement 'Bruker SAINT v6.022' _computing_data_reduction 'Bruker SAINT v6.022' _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 matrix' _refine_ls_weighting_scheme Sigma _refine_ls_weighting_details 'w=1/s^2^(Fo^2^)' _atom_sites_solution_primary 'Direct methods' _atom_sites_solution_secondary 'Difference Fourier map' _atom_sites_solution_hydrogens 'Difference Fourier map' _refine_ls_hydrogen_treatment 'Unrestrained except for solvent' _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 7883 _refine_ls_number_parameters 525 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0899 _refine_ls_R_factor_gt 0.0618 _refine_ls_wR_factor_ref 0.1013 _refine_ls_wR_factor_gt 0.0988 _refine_ls_goodness_of_fit_ref 2.760 _refine_ls_restrained_S_all 2.760 _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 0.36596(5) -0.12337(3) 0.21145(2) 0.02182(14) Uani 1 1 d . . . Cl1 Cl 0.37420(10) -0.23565(5) 0.27516(4) 0.0332(2) Uani 1 1 d . . . Cl2 Cl 0.27681(9) -0.18444(5) 0.11858(4) 0.0299(2) Uani 1 1 d . . . P1 P 0.32000(8) 0.01342(5) 0.17978(4) 0.01734(18) Uani 1 1 d . . . P2 P 0.43872(9) -0.02246(5) 0.29738(4) 0.0215(2) Uani 1 1 d . . . O1 O 0.1264(2) -0.09514(13) 0.22654(10) 0.0241(5) Uani 1 1 d . . . O2 O 0.2210(2) 0.00772(14) 0.04588(10) 0.0302(6) Uani 1 1 d . . . O3 O 0.4629(2) 0.09601(14) 0.40900(10) 0.0283(6) Uani 1 1 d . . . O4 O 0.6250(2) -0.12842(13) 0.36392(10) 0.0278(5) Uani 1 1 d . . . N1 N 0.3859(3) 0.05551(15) 0.24968(11) 0.0185(6) Uani 1 1 d . . . C1 C 0.1382(3) 0.03186(19) 0.17669(14) 0.0211(7) Uani 1 1 d . . . C2 C 0.0759(4) 0.1021(2) 0.15283(16) 0.0294(8) Uani 1 1 d . . . C3 C -0.0650(4) 0.1122(3) 0.15261(17) 0.0382(10) Uani 1 1 d . . . C4 C -0.1415(4) 0.0514(3) 0.17470(17) 0.0420(11) Uani 1 1 d . . . C5 C -0.0838(4) -0.0191(3) 0.19870(15) 0.0312(9) Uani 1 1 d . . . C6 C 0.0574(3) -0.0281(2) 0.20057(14) 0.0239(7) Uani 1 1 d . . . C7 C 0.0426(4) -0.1631(2) 0.2420(2) 0.0361(9) Uani 1 1 d . . . C8 C 0.3868(3) 0.06931(18) 0.11594(14) 0.0194(7) Uani 1 1 d . . . C9 C 0.5009(3) 0.1178(2) 0.12653(16) 0.0229(7) Uani 1 1 d . . . C10 C 0.5604(4) 0.1538(2) 0.07590(18) 0.0288(8) Uani 1 1 d . . . C11 C 0.5058(4) 0.1398(2) 0.01468(17) 0.0301(9) Uani 1 1 d . . . C12 C 0.3930(4) 0.0921(2) 0.00202(17) 0.0296(9) Uani 1 1 d . . . C13 C 0.3319(3) 0.05654(19) 0.05238(15) 0.0228(7) Uani 1 1 d . . . C14 C 0.1711(4) -0.0166(3) -0.01757(17) 0.0364(9) Uani 1 1 d . . . C15 C 0.3506(3) -0.02116(19) 0.36996(14) 0.0214(7) Uani 1 1 d . . . C16 C 0.2637(4) -0.0850(2) 0.37924(16) 0.0245(8) Uani 1 1 d . . . C17 C 0.1972(4) -0.0926(2) 0.43470(16) 0.0290(9) Uani 1 1 d . . . C18 C 0.2192(4) -0.0353(2) 0.48162(17) 0.0339(9) Uani 1 1 d . . . C19 C 0.3070(4) 0.0280(2) 0.47468(16) 0.0298(8) Uani 1 1 d . . . C20 C 0.3739(3) 0.03570(19) 0.41954(14) 0.0226(7) Uani 1 1 d . . . C21 C 0.4926(5) 0.1542(3) 0.45800(19) 0.0327(9) Uani 1 1 d . . . C22 C 0.6204(4) 0.0011(2) 0.32232(14) 0.0255(8) Uani 1 1 d . . . C23 C 0.6826(3) 0.0723(2) 0.31055(14) 0.0189(7) Uani 1 1 d . . . C24 C 0.8198(4) 0.0870(2) 0.32749(16) 0.0290(8) Uani 1 1 d . . . C25 C 0.8985(4) 0.0235(2) 0.35599(16) 0.0322(9) Uani 1 1 d . . . C26 C 0.8374(3) -0.0494(2) 0.36806(14) 0.0218(7) Uani 1 1 d . . . C27 C 0.6987(4) -0.0591(2) 0.35192(15) 0.0263(8) Uani 1 1 d . . . C28 C 0.7040(5) -0.1958(3) 0.3843(2) 0.0375(10) Uani 1 1 d . . . C29 C 0.3459(4) 0.1372(2) 0.26969(19) 0.0289(9) Uani 1 1 d . . . C30 C 0.5663(4) -0.1214(3) 0.1878(2) 0.0297(9) Uani 1 1 d . . . H2 H 0.133(3) 0.1425(18) 0.1341(14) 0.019(8) Uiso 1 1 d . . . H3 H -0.103(4) 0.162(2) 0.1370(16) 0.034(10) Uiso 1 1 d . . . H4 H -0.234(4) 0.052(2) 0.1736(16) 0.035(10) Uiso 1 1 d . . . H5 H -0.142(3) -0.0617(19) 0.2118(15) 0.030(10) Uiso 1 1 d . . . H7A H -0.016(4) -0.148(2) 0.2769(17) 0.043(11) Uiso 1 1 d . . . H7B H 0.107(3) -0.213(2) 0.2525(15) 0.031(9) Uiso 1 1 d . . . H7C H -0.022(3) -0.1730(18) 0.2026(15) 0.023(9) Uiso 1 1 d . . . H9 H 0.537(3) 0.1269(16) 0.1661(14) 0.008(7) Uiso 1 1 d . . . H10 H 0.632(3) 0.1872(17) 0.0851(14) 0.019(9) Uiso 1 1 d . . . H11 H 0.545(3) 0.1622(18) -0.0187(15) 0.021(9) Uiso 1 1 d . . . H12 H 0.359(3) 0.0850(19) -0.0390(16) 0.033(10) Uiso 1 1 d . . . H14A H 0.138(4) 0.031(2) -0.0449(18) 0.046(11) Uiso 1 1 d . . . H14B H 0.101(4) -0.058(2) -0.0109(16) 0.034(10) Uiso 1 1 d . . . H14C H 0.247(3) -0.0396(16) -0.0397(13) 0.006(7) Uiso 1 1 d . . . H16 H 0.247(3) -0.1223(17) 0.3484(14) 0.015(8) Uiso 1 1 d . . . H17 H 0.149(3) -0.1322(18) 0.4412(14) 0.014(9) Uiso 1 1 d . . . H18 H 0.181(3) -0.0436(17) 0.5203(15) 0.023(9) Uiso 1 1 d . . . H19 H 0.320(4) 0.0612(19) 0.5067(17) 0.034(10) Uiso 1 1 d . . . H21A H 0.414(4) 0.184(2) 0.4642(16) 0.030(10) Uiso 1 1 d . . . H21B H 0.549(4) 0.187(2) 0.4433(16) 0.027(10) Uiso 1 1 d . . . H21C H 0.526(3) 0.1292(16) 0.4978(14) 0.011(7) Uiso 1 1 d . . . H23 H 0.640(3) 0.1159(18) 0.2926(14) 0.019(9) Uiso 1 1 d . . . H24 H 0.851(3) 0.1352(18) 0.3186(14) 0.019(9) Uiso 1 1 d . . . H25 H 0.999(4) 0.0314(19) 0.3656(16) 0.037(10) Uiso 1 1 d . . . H26 H 0.875(3) -0.1043(17) 0.3878(13) 0.013(8) Uiso 1 1 d . . . H28A H 0.765(4) -0.209(2) 0.3528(17) 0.038(11) Uiso 1 1 d . . . H28B H 0.641(5) -0.239(3) 0.385(2) 0.081(17) Uiso 1 1 d . . . H28C H 0.753(4) -0.189(2) 0.4255(19) 0.050(12) Uiso 1 1 d . . . H29A H 0.247(4) 0.139(2) 0.2866(16) 0.042(11) Uiso 1 1 d . . . H29B H 0.348(4) 0.170(2) 0.2362(19) 0.051(12) Uiso 1 1 d . . . H29C H 0.408(3) 0.1542(19) 0.3026(16) 0.029(10) Uiso 1 1 d . . . H30A H 0.611(4) -0.136(2) 0.2160(18) 0.030(12) Uiso 1 1 d . . . H30B H 0.593(4) -0.074(2) 0.1750(17) 0.037(12) Uiso 1 1 d . . . H30C H 0.573(4) -0.162(2) 0.1587(17) 0.038(11) Uiso 1 1 d . . . C40 C 0.0156(5) 0.2886(3) 0.9454(2) 0.0680(15) Uani 1 1 d . . . H40A H -0.074(3) 0.2812(4) 0.9195(9) 0.102 Uiso 1 1 calc R . . H40B H 0.0173(5) 0.3442(19) 0.9632(6) 0.102 Uiso 1 1 calc R . . Cl3 Cl 0.14391(14) 0.27895(10) 0.89722(6) 0.0900(5) Uani 1 1 d . . . Cl4 Cl 0.02623(12) 0.21801(7) 1.01040(5) 0.0573(3) Uani 1 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 Cr1 0.0270(3) 0.0220(3) 0.0169(3) -0.0001(2) 0.0043(2) 0.0027(2) Cl1 0.0492(6) 0.0225(5) 0.0284(5) 0.0015(4) 0.0063(4) 0.0042(4) Cl2 0.0341(5) 0.0339(5) 0.0225(4) -0.0068(4) 0.0065(4) -0.0046(4) P1 0.0157(4) 0.0225(4) 0.0135(4) 0.0004(3) -0.0002(3) 0.0004(4) P2 0.0220(5) 0.0284(5) 0.0140(4) 0.0015(4) 0.0011(3) 0.0050(4) O1 0.0228(12) 0.0275(13) 0.0225(12) 0.0001(10) 0.0052(10) -0.0054(10) O2 0.0342(14) 0.0388(15) 0.0165(11) -0.0040(10) -0.0041(10) -0.0050(12) O3 0.0292(14) 0.0350(14) 0.0211(12) -0.0038(10) 0.0037(10) -0.0065(11) O4 0.0270(13) 0.0238(13) 0.0321(13) 0.0070(10) 0.0001(11) 0.0011(11) N1 0.0211(15) 0.0205(14) 0.0137(13) -0.0004(11) 0.0006(11) -0.0015(11) C1 0.0183(17) 0.0291(19) 0.0157(15) -0.0026(14) 0.0007(13) 0.0036(14) C2 0.025(2) 0.041(2) 0.0223(18) 0.0034(16) 0.0006(16) 0.0070(17) C3 0.038(2) 0.048(3) 0.028(2) 0.0019(18) -0.0019(18) 0.019(2) C4 0.021(2) 0.088(4) 0.0161(18) -0.003(2) -0.0001(16) 0.010(2) C5 0.0207(19) 0.057(3) 0.0159(17) -0.0074(17) 0.0014(14) -0.0047(19) C6 0.0200(18) 0.038(2) 0.0128(15) -0.0064(14) -0.0014(13) -0.0021(15) C7 0.032(2) 0.037(2) 0.041(2) -0.0029(19) 0.013(2) -0.0122(19) C8 0.0211(18) 0.0205(18) 0.0170(16) 0.0016(13) 0.0041(13) 0.0043(14) C9 0.0209(18) 0.0269(19) 0.0206(18) 0.0010(15) -0.0002(14) 0.0042(15) C10 0.022(2) 0.026(2) 0.039(2) 0.0023(16) 0.0097(17) 0.0021(16) C11 0.032(2) 0.034(2) 0.026(2) 0.0119(16) 0.0120(17) 0.0087(17) C12 0.036(2) 0.036(2) 0.0167(18) 0.0027(15) 0.0015(16) 0.0096(17) C13 0.0252(19) 0.0252(18) 0.0180(16) 0.0011(14) 0.0013(14) 0.0047(15) C14 0.037(2) 0.049(3) 0.0220(19) -0.0120(19) -0.0036(17) 0.008(2) C15 0.0222(18) 0.0260(18) 0.0162(16) 0.0017(14) 0.0021(13) 0.0067(15) C16 0.029(2) 0.029(2) 0.0157(17) -0.0026(15) 0.0002(14) 0.0037(16) C17 0.035(2) 0.031(2) 0.0213(18) 0.0028(16) 0.0047(16) -0.0094(18) C18 0.042(2) 0.043(2) 0.0183(18) 0.0005(16) 0.0137(17) -0.0019(18) C19 0.037(2) 0.035(2) 0.0186(18) -0.0061(16) 0.0059(16) -0.0036(17) C20 0.0225(19) 0.0294(19) 0.0156(16) -0.0004(14) -0.0008(14) 0.0022(15) C21 0.032(2) 0.041(3) 0.025(2) -0.0039(18) 0.0020(18) -0.009(2) C22 0.033(2) 0.030(2) 0.0133(16) -0.0028(14) 0.0035(14) 0.0007(16) C23 0.0209(18) 0.0208(18) 0.0148(16) 0.0010(13) 0.0008(13) -0.0010(14) C24 0.032(2) 0.035(2) 0.0201(18) -0.0021(16) 0.0030(16) -0.0096(18) C25 0.028(2) 0.046(2) 0.0231(18) -0.0058(17) 0.0017(16) -0.0035(18) C26 0.025(2) 0.0235(19) 0.0162(16) -0.0030(14) 0.0009(14) 0.0013(15) C27 0.027(2) 0.032(2) 0.0200(17) -0.0061(15) 0.0048(15) 0.0011(16) C28 0.034(2) 0.036(3) 0.042(3) 0.003(2) 0.000(2) 0.009(2) C29 0.037(2) 0.027(2) 0.023(2) -0.0024(17) 0.0038(18) -0.0040(17) C30 0.030(2) 0.035(3) 0.025(2) -0.001(2) 0.0057(18) 0.0087(19) C40 0.066(3) 0.099(4) 0.037(3) 0.019(2) -0.007(2) 0.019(3) Cl3 0.0566(8) 0.1552(14) 0.0586(8) -0.0149(9) 0.0061(7) -0.0426(9) Cl4 0.0697(8) 0.0578(7) 0.0399(6) 0.0097(5) -0.0204(6) -0.0175(6) _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 C30 2.061(4) . yes Cr1 Cl1 2.2939(10) . yes Cr1 Cl2 2.3011(9) . yes Cr1 P1 2.4010(10) . yes Cr1 O1 2.435(2) . yes Cr1 P2 2.5204(10) . yes P1 N1 1.701(2) . ? P1 C8 1.799(3) . ? P1 C1 1.797(3) . ? P2 N1 1.691(3) . ? P2 C15 1.814(3) . ? P2 C22 1.848(4) . ? O1 C6 1.389(4) . ? O1 C7 1.448(4) . ? O2 C13 1.351(4) . ? O2 C14 1.436(4) . ? O3 C20 1.358(4) . ? O3 C21 1.424(4) . ? O4 C27 1.393(4) . ? O4 C28 1.406(4) . ? N1 C29 1.484(4) . ? C1 C2 1.391(4) . ? C1 C6 1.392(4) . ? C2 C3 1.386(5) . ? C2 H2 0.98(3) . ? C3 C4 1.363(6) . ? C3 H3 0.95(3) . ? C4 C5 1.377(6) . ? C4 H4 0.90(4) . ? C5 C6 1.384(5) . ? C5 H5 0.96(3) . ? C7 H7A 1.00(4) . ? C7 H7B 1.06(3) . ? C7 H7C 1.01(3) . ? C8 C9 1.379(4) . ? C8 C13 1.410(4) . ? C9 C10 1.390(5) . ? C9 H9 0.89(3) . ? C10 C11 1.368(5) . ? C10 H10 0.90(3) . ? C11 C12 1.365(5) . ? C11 H11 0.91(3) . ? C12 C13 1.391(5) . ? C12 H12 0.91(3) . ? C14 H14A 1.01(4) . ? C14 H14B 1.00(3) . ? C14 H14C 0.99(3) . ? C15 C16 1.384(5) . ? C15 C20 1.410(4) . ? C16 C17 1.387(5) . ? C16 H16 0.90(3) . ? C17 C18 1.374(5) . ? C17 H17 0.83(3) . ? C18 C19 1.373(5) . ? C18 H18 0.93(3) . ? C19 C20 1.384(5) . ? C19 H19 0.87(3) . ? C21 H21A 0.93(4) . ? C21 H21B 0.84(3) . ? C21 H21C 0.96(3) . ? C22 C23 1.364(4) . ? C22 C27 1.375(5) . ? C23 C24 1.379(5) . ? C23 H23 0.90(3) . ? C24 C25 1.408(5) . ? C24 H24 0.88(3) . ? C25 C26 1.385(5) . ? C25 H25 0.99(4) . ? C26 C27 1.376(5) . ? C26 H26 1.05(3) . ? C28 H28A 0.95(4) . ? C28 H28B 0.95(5) . ? C28 H28C 0.96(4) . ? C29 H29A 1.05(4) . ? C29 H29B 0.89(4) . ? C29 H29C 0.92(3) . ? C30 H30A 0.75(4) . ? C30 H30B 0.87(4) . ? C30 H30C 0.91(4) . ? C40 Cl3 1.685(5) . ? C40 Cl4 1.796(4) . ? C40 H40A 0.9965 . ? C40 H40B 0.9965 . ? 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 C30 Cr1 Cl1 99.64(14) . . yes C30 Cr1 Cl2 95.76(13) . . yes Cl1 Cr1 Cl2 97.26(4) . . yes C30 Cr1 P1 94.40(14) . . yes Cl1 Cr1 P1 158.22(4) . . yes Cl2 Cr1 P1 97.79(3) . . yes C30 Cr1 O1 166.44(15) . . yes Cl1 Cr1 O1 93.81(6) . . yes Cl2 Cr1 O1 84.15(6) . . yes P1 Cr1 O1 72.22(6) . . yes C30 Cr1 P2 86.97(13) . . yes Cl1 Cr1 P2 97.53(3) . . yes Cl2 Cr1 P2 164.28(4) . . yes P1 Cr1 P2 66.54(3) . . yes O1 Cr1 P2 89.59(5) . . yes N1 P1 C8 107.19(13) . . ? N1 P1 C1 105.03(13) . . ? C8 P1 C1 107.82(14) . . ? N1 P1 Cr1 95.93(9) . . ? C8 P1 Cr1 128.64(10) . . ? C1 P1 Cr1 109.38(11) . . ? N1 P2 C15 110.22(13) . . ? N1 P2 C22 103.98(14) . . ? C15 P2 C22 105.88(14) . . ? N1 P2 Cr1 91.94(9) . . ? C15 P2 Cr1 118.96(11) . . ? C22 P2 Cr1 123.22(11) . . ? C6 O1 C7 116.7(3) . . ? C6 O1 Cr1 122.87(18) . . ? C7 O1 Cr1 116.6(2) . . ? C13 O2 C14 117.9(3) . . ? C20 O3 C21 118.5(3) . . ? C27 O4 C28 115.8(3) . . ? C29 N1 P2 127.5(2) . . ? C29 N1 P1 122.1(2) . . ? P2 N1 P1 105.58(14) . . ? C2 C1 C6 119.2(3) . . ? C2 C1 P1 123.8(3) . . ? C6 C1 P1 117.0(2) . . ? C3 C2 C1 120.4(4) . . ? C3 C2 H2 121.3(18) . . ? C1 C2 H2 118.2(18) . . ? C4 C3 C2 118.8(4) . . ? C4 C3 H3 123(2) . . ? C2 C3 H3 118(2) . . ? C3 C4 C5 122.5(4) . . ? C3 C4 H4 124(2) . . ? C5 C4 H4 113(2) . . ? C4 C5 C6 118.6(4) . . ? C4 C5 H5 120(2) . . ? C6 C5 H5 121(2) . . ? C5 C6 O1 123.1(3) . . ? C5 C6 C1 120.5(3) . . ? O1 C6 C1 116.4(3) . . ? O1 C7 H7A 110(2) . . ? O1 C7 H7B 108.6(18) . . ? H7A C7 H7B 115(3) . . ? O1 C7 H7C 105.6(18) . . ? H7A C7 H7C 107(3) . . ? H7B C7 H7C 111(3) . . ? C9 C8 C13 118.4(3) . . ? C9 C8 P1 121.5(2) . . ? C13 C8 P1 119.6(2) . . ? C8 C9 C10 121.0(3) . . ? C8 C9 H9 120.0(18) . . ? C10 C9 H9 119.0(18) . . ? C11 C10 C9 119.4(4) . . ? C11 C10 H10 122(2) . . ? C9 C10 H10 118(2) . . ? C12 C11 C10 121.6(4) . . ? C12 C11 H11 118.5(19) . . ? C10 C11 H11 120(2) . . ? C11 C12 C13 119.5(3) . . ? C11 C12 H12 119(2) . . ? C13 C12 H12 121(2) . . ? O2 C13 C12 124.9(3) . . ? O2 C13 C8 114.9(3) . . ? C12 C13 C8 120.2(3) . . ? O2 C14 H14A 112(2) . . ? O2 C14 H14B 104(2) . . ? H14A C14 H14B 116(3) . . ? O2 C14 H14C 109.6(15) . . ? H14A C14 H14C 105(3) . . ? H14B C14 H14C 111(3) . . ? C16 C15 C20 118.2(3) . . ? C16 C15 P2 116.8(2) . . ? C20 C15 P2 124.8(3) . . ? C15 C16 C17 121.7(3) . . ? C15 C16 H16 120.0(19) . . ? C17 C16 H16 118.3(19) . . ? C18 C17 C16 118.9(4) . . ? C18 C17 H17 119(2) . . ? C16 C17 H17 122(2) . . ? C19 C18 C17 121.0(3) . . ? C19 C18 H18 120.4(19) . . ? C17 C18 H18 118.2(19) . . ? C18 C19 C20 120.3(3) . . ? C18 C19 H19 117(2) . . ? C20 C19 H19 123(2) . . ? O3 C20 C19 124.1(3) . . ? O3 C20 C15 116.1(3) . . ? C19 C20 C15 119.9(3) . . ? O3 C21 H21A 110(2) . . ? O3 C21 H21B 105(2) . . ? H21A C21 H21B 106(3) . . ? O3 C21 H21C 111.4(17) . . ? H21A C21 H21C 109(3) . . ? H21B C21 H21C 114(3) . . ? C23 C22 C27 118.4(3) . . ? C23 C22 P2 124.4(3) . . ? C27 C22 P2 117.2(3) . . ? C22 C23 C24 123.1(3) . . ? C22 C23 H23 125(2) . . ? C24 C23 H23 111.8(19) . . ? C23 C24 C25 117.4(4) . . ? C23 C24 H24 117(2) . . ? C25 C24 H24 126(2) . . ? C26 C25 C24 120.4(3) . . ? C26 C25 H25 121(2) . . ? C24 C25 H25 119(2) . . ? C27 C26 C25 119.2(3) . . ? C27 C26 H26 107.0(15) . . ? C25 C26 H26 133.7(15) . . ? C26 C27 C22 121.5(3) . . ? C26 C27 O4 124.5(3) . . ? C22 C27 O4 114.1(3) . . ? O4 C28 H28A 109(2) . . ? O4 C28 H28B 106(3) . . ? H28A C28 H28B 107(4) . . ? O4 C28 H28C 113(2) . . ? H28A C28 H28C 111(3) . . ? H28B C28 H28C 111(4) . . ? N1 C29 H29A 113.0(19) . . ? N1 C29 H29B 108(3) . . ? H29A C29 H29B 110(3) . . ? N1 C29 H29C 109(2) . . ? H29A C29 H29C 107(3) . . ? H29B C29 H29C 110(3) . . ? Cr1 C30 H30A 108(3) . . ? Cr1 C30 H30B 114(2) . . ? H30A C30 H30B 112(4) . . ? Cr1 C30 H30C 106(2) . . ? H30A C30 H30C 102(3) . . ? H30B C30 H30C 114(3) . . ? Cl3 C40 Cl4 113.4(3) . . ? Cl3 C40 H40A 108.9 . . ? Cl4 C40 H40A 108.9 . . ? Cl3 C40 H40B 108.9 . . ? Cl4 C40 H40B 108.9 . . ? H40A C40 H40B 107.7 . . ? _diffrn_measured_fraction_theta_max 0.933 _diffrn_reflns_theta_full 28.33 _diffrn_measured_fraction_theta_full 0.933 _refine_diff_density_max 1.796 _refine_diff_density_min -1.523 _refine_diff_density_rms 0.104