# Supplementary Material (ESI) for Dalton Transactions # This journal is © The Royal Society of Chemistry 2000 # CCDC Number: 186/2053 data_amb2 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C41 H29 Cr O4 P2' _chemical_formula_sum 'C41 H29 Cr N O4 P2' _chemical_formula_weight 713.59 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' '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 'P 2~1~/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 14.429(3) _cell_length_b 29.433(6) _cell_length_c 17.389(3) _cell_angle_alpha 90.00 _cell_angle_beta 108.40(3) _cell_angle_gamma 90.00 _cell_volume 7007(2) _cell_formula_units_Z 8 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 25 _cell_measurement_theta_min 14 _cell_measurement_theta_max 19 _exptl_crystal_description 'cube' _exptl_crystal_colour 'yellow' _exptl_crystal_size_max 0.23 _exptl_crystal_size_mid 0.18 _exptl_crystal_size_min 0.10 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.353 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2944 _exptl_absorpt_coefficient_mu 0.461 _exptl_absorpt_correction_type 'empirical via \y scans' _exptl_absorpt_correction_T_min 0.9014 _exptl_absorpt_correction_T_max 0.9553 _exptl_absorpt_process_details '(North, Phillips & Mathews, 1968)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(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 'ENRAF-NONIUS CAD-4 ' _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number 3 _diffrn_standards_interval_count 100 _diffrn_standards_interval_time ? _diffrn_standards_decay_% 'none' _diffrn_reflns_number 6871 _diffrn_reflns_av_R_equivalents 0.0359 _diffrn_reflns_av_sigmaI/netI 0.0696 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 28 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_limit_l_max 15 _diffrn_reflns_theta_min 1.38 _diffrn_reflns_theta_max 20.02 _reflns_number_total 6533 _reflns_number_gt 3818 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'NONIUS CAD4/PC' _computing_cell_refinement 'NONIUS CAD4/PC' _computing_data_reduction 'XCAD-4B (Harms, 1994)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'XPMA (Zsolnai, 1994)' _computing_publication_material 'SHELXL-97 (Sheldrick, 1997)' _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^)+(0.0693P)^2^+2.7823P] 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 6533 _refine_ls_number_parameters 883 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1028 _refine_ls_R_factor_gt 0.0363 _refine_ls_wR_factor_ref 0.1329 _refine_ls_wR_factor_gt 0.1030 _refine_ls_goodness_of_fit_ref 1.019 _refine_ls_restrained_S_all 1.019 _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 1.88464(6) 0.72907(3) 1.26775(5) 0.0374(3) Uani 1 1 d . . . P1A P 1.60508(11) 0.72520(6) 1.10963(9) 0.0457(4) Uani 1 1 d . . . P2A P 2.00100(11) 0.78307(5) 1.25789(9) 0.0400(4) Uani 1 1 d . . . C2A C 1.8798(4) 0.7499(2) 1.3695(4) 0.0521(17) Uani 1 1 d . . . O2A O 1.8758(3) 0.75909(16) 1.4321(3) 0.0764(15) Uani 1 1 d . . . C3A C 1.8858(4) 0.7041(2) 1.1687(4) 0.0546(18) Uani 1 1 d . . . O3A O 1.8873(4) 0.68596(17) 1.1100(3) 0.0881(17) Uani 1 1 d . . . C4A C 1.9743(5) 0.6878(2) 1.3194(4) 0.0469(16) Uani 1 1 d . . . O4A O 2.0294(3) 0.65987(17) 1.3523(3) 0.0730(14) Uani 1 1 d . . . C5A C 1.7910(5) 0.6864(2) 1.2700(4) 0.0541(17) Uani 1 1 d . . . O5A O 1.7405(3) 0.65737(18) 1.2763(3) 0.0842(16) Uani 1 1 d . . . C1A C 1.7896(4) 0.80866(19) 1.1501(4) 0.0392(15) Uani 1 1 d . . . H1AA H 1.7353 0.8273 1.1297 0.047 Uiso 1 1 calc R . . N1A N 1.7851(3) 0.78097(15) 1.2056(3) 0.0369(12) Uani 1 1 d . . . C11A C 1.6119(4) 0.76416(18) 1.1933(3) 0.0378(14) Uani 1 1 d . . . C12A C 1.6997(4) 0.78730(19) 1.2312(3) 0.0367(15) Uani 1 1 d . . . C13A C 1.7070(4) 0.81714(19) 1.2936(4) 0.0456(16) Uani 1 1 d . . . H13A H 1.7656 0.8323 1.3178 0.055 Uiso 1 1 calc R . . C14A C 1.6283(5) 0.8248(2) 1.3209(4) 0.0484(16) Uani 1 1 d . . . H14A H 1.6344 0.8446 1.3640 0.058 Uiso 1 1 calc R . . C15A C 1.5422(5) 0.8037(2) 1.2850(4) 0.0533(17) Uani 1 1 d . . . H15A H 1.4888 0.8092 1.3027 0.064 Uiso 1 1 calc R . . C16A C 1.5338(4) 0.7739(2) 1.2223(4) 0.0479(16) Uani 1 1 d . . . H16A H 1.4741 0.7597 1.1982 0.057 Uiso 1 1 calc R . . C21A C 1.4886(4) 0.6973(2) 1.0991(4) 0.0466(16) Uani 1 1 d . . . C22A C 1.3989(5) 0.7101(2) 1.0467(4) 0.0551(18) Uani 1 1 d . . . H22A H 1.3950 0.7346 1.0120 0.066 Uiso 1 1 calc R . . C23A C 1.3147(5) 0.6872(3) 1.0450(4) 0.066(2) Uani 1 1 d . . . H23A H 1.2549 0.6962 1.0091 0.079 Uiso 1 1 calc R . . C24A C 1.3187(5) 0.6515(3) 1.0953(4) 0.0636(19) Uani 1 1 d . . . H24A H 1.2617 0.6363 1.0942 0.076 Uiso 1 1 calc R . . C25A C 1.4061(6) 0.6378(2) 1.1475(4) 0.066(2) Uani 1 1 d . . . H25A H 1.4091 0.6132 1.1819 0.080 Uiso 1 1 calc R . . C26A C 1.4902(5) 0.6607(2) 1.1487(4) 0.0567(18) Uani 1 1 d . . . H26A H 1.5498 0.6510 1.1843 0.068 Uiso 1 1 calc R . . C31A C 1.5803(4) 0.7654(2) 1.0256(4) 0.0471(16) Uani 1 1 d . . . C32A C 1.5208(4) 0.8031(2) 1.0172(4) 0.0502(17) Uani 1 1 d . . . H32A H 1.4884 0.8084 1.0548 0.060 Uiso 1 1 calc R . . C33A C 1.5091(5) 0.8327(2) 0.9542(4) 0.0617(19) Uani 1 1 d . . . H33A H 1.4684 0.8577 0.9492 0.074 Uiso 1 1 calc R . . C34A C 1.5567(6) 0.8258(3) 0.8982(4) 0.066(2) Uani 1 1 d . . . H34A H 1.5482 0.8459 0.8552 0.079 Uiso 1 1 calc R . . C35A C 1.6170(6) 0.7889(3) 0.9065(4) 0.072(2) Uani 1 1 d . . . H35A H 1.6505 0.7844 0.8694 0.086 Uiso 1 1 calc R . . C36A C 1.6286(5) 0.7584(2) 0.9693(4) 0.0573(18) Uani 1 1 d . . . H36A H 1.6689 0.7332 0.9738 0.069 Uiso 1 1 calc R . . C41A C 1.9659(4) 0.80458(18) 1.1548(3) 0.0382(15) Uani 1 1 d . . . C42A C 1.8677(4) 0.81523(18) 1.1141(3) 0.0355(14) Uani 1 1 d . . . C43A C 1.8427(4) 0.83584(19) 1.0398(4) 0.0447(15) Uani 1 1 d . . . H43A H 1.7781 0.8445 1.0148 0.054 Uiso 1 1 calc R . . C44A C 1.9112(5) 0.8441(2) 1.0013(4) 0.0509(17) Uani 1 1 d . . . H44A H 1.8925 0.8574 0.9501 0.061 Uiso 1 1 calc R . . C45A C 2.0069(5) 0.8327(2) 1.0388(4) 0.0540(17) Uani 1 1 d . . . H45A H 2.0534 0.8379 1.0130 0.065 Uiso 1 1 calc R . . C46A C 2.0341(4) 0.8134(2) 1.1149(4) 0.0486(16) Uani 1 1 d . . . H46A H 2.0994 0.8061 1.1403 0.058 Uiso 1 1 calc R . . C51A C 2.1279(4) 0.7662(2) 1.2765(3) 0.0444(16) Uani 1 1 d . . . C52A C 2.1482(5) 0.7247(2) 1.2483(4) 0.0643(19) Uani 1 1 d . . . H52A H 2.0974 0.7058 1.2197 0.077 Uiso 1 1 calc R . . C53A C 2.2441(6) 0.7113(3) 1.2625(5) 0.087(3) Uani 1 1 d . . . H53A H 2.2570 0.6831 1.2439 0.105 Uiso 1 1 calc R . . C54A C 2.3195(6) 0.7384(3) 1.3030(5) 0.079(3) Uani 1 1 d . . . H54A H 2.3837 0.7292 1.3118 0.095 Uiso 1 1 calc R . . C55A C 2.3001(5) 0.7790(3) 1.3302(4) 0.077(2) Uani 1 1 d . . . H55A H 2.3516 0.7976 1.3586 0.092 Uiso 1 1 calc R . . C56A C 2.2056(5) 0.7936(2) 1.3171(4) 0.0593(18) Uani 1 1 d . . . H56A H 2.1941 0.8220 1.3357 0.071 Uiso 1 1 calc R . . C61A C 2.0126(4) 0.8350(2) 1.3168(4) 0.0430(15) Uani 1 1 d . . . C62A C 1.9996(4) 0.8783(2) 1.2821(4) 0.0562(18) Uani 1 1 d . . . H62A H 1.9840 0.8813 1.2262 0.067 Uiso 1 1 calc R . . C63A C 2.0096(5) 0.9166(3) 1.3294(5) 0.072(2) Uani 1 1 d . . . H63A H 2.0014 0.9451 1.3054 0.087 Uiso 1 1 calc R . . C64A C 2.0315(5) 0.9128(3) 1.4116(6) 0.080(2) Uani 1 1 d . . . H64A H 2.0376 0.9388 1.4433 0.096 Uiso 1 1 calc R . . C65A C 2.0443(5) 0.8711(3) 1.4468(4) 0.073(2) Uani 1 1 d . . . H65A H 2.0597 0.8686 1.5027 0.087 Uiso 1 1 calc R . . C66A C 2.0346(4) 0.8317(2) 1.3996(4) 0.0586(18) Uani 1 1 d . . . H66A H 2.0430 0.8033 1.4243 0.070 Uiso 1 1 calc R . . Cr2 Cr 1.40495(6) 1.00936(3) 1.15569(5) 0.0418(3) Uani 1 1 d . . . P1B P 1.68791(12) 1.00819(6) 1.31835(10) 0.0511(5) Uani 1 1 d . . . P2B P 1.28734(11) 0.95707(6) 1.16869(10) 0.0465(5) Uani 1 1 d . . . C2B C 1.4020(4) 0.9891(2) 1.0526(4) 0.0539(17) Uani 1 1 d . . . O2B O 1.3960(3) 0.97987(18) 0.9864(3) 0.0789(15) Uani 1 1 d . . . C3B C 1.4066(5) 1.0367(2) 1.2534(4) 0.0563(18) Uani 1 1 d . . . O3B O 1.4061(4) 1.05576(19) 1.3111(3) 0.0936(18) Uani 1 1 d . . . C4B C 1.3159(5) 1.0511(2) 1.1029(4) 0.0567(18) Uani 1 1 d . . . O4B O 1.2588(4) 1.07869(18) 1.0680(3) 0.0849(16) Uani 1 1 d . . . C5B C 1.5035(5) 1.0482(2) 1.1537(4) 0.0518(17) Uani 1 1 d . . . O5B O 1.5622(3) 1.07498(17) 1.1509(3) 0.0715(14) Uani 1 1 d . . . C1B C 1.5016(4) 0.9317(2) 1.2759(4) 0.0483(16) Uani 1 1 d . . . H1BA H 1.5559 0.9133 1.2975 0.058 Uiso 1 1 calc R . . N1B N 1.5031(3) 0.95731(16) 1.2174(3) 0.0420(12) Uani 1 1 d . . . C11B C 1.6785(4) 0.97038(18) 1.2325(3) 0.0399(15) Uani 1 1 d . . . C12B C 1.5890(4) 0.95046(18) 1.1912(4) 0.0381(15) Uani 1 1 d . . . C13B C 1.5775(4) 0.9230(2) 1.1246(4) 0.0463(16) Uani 1 1 d . . . H13B H 1.5177 0.9092 1.0992 0.056 Uiso 1 1 calc R . . C14B C 1.6550(5) 0.9160(2) 1.0959(4) 0.0505(17) Uani 1 1 d . . . H14B H 1.6472 0.8982 1.0501 0.061 Uiso 1 1 calc R . . C15B C 1.7437(4) 0.9353(2) 1.1350(4) 0.0519(17) Uani 1 1 d . . . H15B H 1.7963 0.9303 1.1160 0.062 Uiso 1 1 calc R . . C16B C 1.7552(4) 0.9620(2) 1.2018(4) 0.0498(17) Uani 1 1 d . . . H16B H 1.8160 0.9750 1.2274 0.060 Uiso 1 1 calc R . . C21B C 1.7165(4) 0.9692(2) 1.4048(4) 0.0542(18) Uani 1 1 d . . . C22B C 1.6840(6) 0.9822(3) 1.4681(5) 0.094(3) Uani 1 1 d . . . H22B H 1.6516 1.0097 1.4662 0.113 Uiso 1 1 calc R . . C23B C 1.7003(7) 0.9535(4) 1.5352(5) 0.108(3) Uani 1 1 d . . . H23B H 1.6782 0.9620 1.5779 0.130 Uiso 1 1 calc R . . C24B C 1.7483(7) 0.9134(4) 1.5389(6) 0.099(3) Uani 1 1 d . . . H24B H 1.7588 0.8945 1.5837 0.118 Uiso 1 1 calc R . . C25B C 1.7802(6) 0.9013(3) 1.4772(5) 0.083(2) Uani 1 1 d . . . H25B H 1.8128 0.8738 1.4798 0.100 Uiso 1 1 calc R . . C26B C 1.7659(5) 0.9284(3) 1.4109(4) 0.0632(19) Uani 1 1 d . . . H26B H 1.7896 0.9193 1.3693 0.076 Uiso 1 1 calc R . . C31B C 1.8047(4) 1.0359(2) 1.3287(4) 0.0464(16) Uani 1 1 d . . . C32B C 1.8915(5) 1.0246(2) 1.3852(4) 0.064(2) Uani 1 1 d . . . H32B H 1.8931 1.0013 1.4217 0.077 Uiso 1 1 calc R . . C33B C 1.9779(5) 1.0474(3) 1.3894(5) 0.074(2) Uani 1 1 d . . . H33B H 2.0363 1.0392 1.4281 0.089 Uiso 1 1 calc R . . C34B C 1.9763(6) 1.0816(3) 1.3367(5) 0.075(2) Uani 1 1 d . . . H34B H 2.0337 1.0968 1.3389 0.089 Uiso 1 1 calc R . . C35B C 1.8903(7) 1.0936(3) 1.2806(5) 0.083(2) Uani 1 1 d . . . H35B H 1.8889 1.1171 1.2446 0.100 Uiso 1 1 calc R . . C36B C 1.8051(5) 1.0710(2) 1.2769(4) 0.071(2) Uani 1 1 d . . . H36B H 1.7469 1.0797 1.2385 0.085 Uiso 1 1 calc R . . C41B C 1.3254(4) 0.93739(19) 1.2737(3) 0.0445(15) Uani 1 1 d . . . C42B C 1.4240(4) 0.9281(2) 1.3129(4) 0.0463(16) Uani 1 1 d . . . C43B C 1.4534(5) 0.9118(2) 1.3915(4) 0.0582(18) Uani 1 1 d . . . H43B H 1.5187 0.9045 1.4168 0.070 Uiso 1 1 calc R . . C44B C 1.3863(6) 0.9061(2) 1.4326(4) 0.068(2) Uani 1 1 d . . . H44B H 1.4071 0.8962 1.4862 0.081 Uiso 1 1 calc R . . C45B C 1.2905(6) 0.9149(2) 1.3953(5) 0.071(2) Uani 1 1 d . . . H45B H 1.2455 0.9109 1.4231 0.085 Uiso 1 1 calc R . . C46B C 1.2597(4) 0.9299(2) 1.3160(4) 0.0562(18) Uani 1 1 d . . . H46B H 1.1935 0.9350 1.2903 0.067 Uiso 1 1 calc R . . C51B C 1.1629(5) 0.9754(2) 1.1508(4) 0.0563(18) Uani 1 1 d . . . C52B C 1.1435(5) 1.0176(3) 1.1772(4) 0.077(2) Uani 1 1 d . . . H52B H 1.1958 1.0359 1.2055 0.093 Uiso 1 1 calc R . . C53B C 1.0498(7) 1.0337(3) 1.1633(6) 0.102(3) Uani 1 1 d . . . H53B H 1.0386 1.0621 1.1822 0.122 Uiso 1 1 calc R . . C54B C 0.9729(6) 1.0063(4) 1.1203(6) 0.098(3) Uani 1 1 d . . . H54B H 0.9089 1.0159 1.1112 0.117 Uiso 1 1 calc R . . C55B C 0.9900(6) 0.9665(4) 1.0923(5) 0.093(3) Uani 1 1 d . . . H55B H 0.9374 0.9492 1.0614 0.111 Uiso 1 1 calc R . . C61B C 1.2759(4) 0.9041(2) 1.1116(4) 0.0459(16) Uani 1 1 d . . . C62B C 1.2515(5) 0.9065(3) 1.0278(5) 0.066(2) Uani 1 1 d . . . H62B H 1.2399 0.9347 1.0024 0.080 Uiso 1 1 calc R . . C63B C 1.2444(5) 0.8680(4) 0.9819(5) 0.076(2) Uani 1 1 d . . . H63B H 1.2275 0.8705 0.9258 0.091 Uiso 1 1 calc R . . C64B C 1.2612(5) 0.8268(3) 1.0164(6) 0.079(2) Uani 1 1 d . . . H64B H 1.2566 0.8011 0.9844 0.095 Uiso 1 1 calc R . . C65B C 1.2854(5) 0.8226(3) 1.0994(6) 0.073(2) Uani 1 1 d . . . H65B H 1.2966 0.7942 1.1239 0.088 Uiso 1 1 calc R . . C66B C 1.2926(4) 0.8616(3) 1.1457(4) 0.0593(18) Uani 1 1 d . . . H66B H 1.3094 0.8589 1.2018 0.071 Uiso 1 1 calc R . . C56B C 1.0832(5) 0.9499(3) 1.1074(4) 0.071(2) Uani 1 1 d . . . H56B H 1.0926 0.9213 1.0882 0.085 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 Cr1 0.0347(5) 0.0373(6) 0.0378(6) 0.0034(5) 0.0081(4) 0.0035(4) P1A 0.0467(10) 0.0449(11) 0.0440(10) -0.0007(8) 0.0121(8) -0.0009(8) P2A 0.0348(9) 0.0442(10) 0.0382(10) -0.0008(8) 0.0076(7) 0.0031(8) C2A 0.054(4) 0.048(4) 0.054(5) 0.010(4) 0.016(4) 0.010(3) O2A 0.095(4) 0.084(4) 0.058(3) 0.000(3) 0.034(3) 0.006(3) C3A 0.049(4) 0.048(4) 0.066(5) 0.008(4) 0.018(4) 0.005(3) O3A 0.124(5) 0.075(4) 0.064(4) -0.024(3) 0.028(3) 0.002(3) C4A 0.054(4) 0.048(4) 0.038(4) 0.010(3) 0.014(3) 0.010(3) O4A 0.081(3) 0.080(4) 0.060(3) 0.017(3) 0.024(3) 0.035(3) C5A 0.044(4) 0.057(5) 0.055(4) 0.013(4) 0.007(3) 0.007(4) O5A 0.074(3) 0.075(4) 0.095(4) 0.023(3) 0.014(3) -0.026(3) C1A 0.041(4) 0.029(4) 0.042(4) -0.001(3) 0.006(3) 0.002(3) N1A 0.037(3) 0.036(3) 0.035(3) 0.003(3) 0.008(2) -0.001(2) C11A 0.037(4) 0.037(4) 0.036(3) 0.006(3) 0.007(3) 0.000(3) C12A 0.039(4) 0.038(4) 0.036(4) 0.008(3) 0.016(3) 0.007(3) C13A 0.044(4) 0.038(4) 0.051(4) -0.005(3) 0.009(3) 0.000(3) C14A 0.049(4) 0.048(4) 0.047(4) -0.007(3) 0.015(4) 0.008(4) C15A 0.047(5) 0.059(5) 0.062(5) 0.001(4) 0.028(4) 0.009(4) C16A 0.036(4) 0.059(4) 0.048(4) 0.004(4) 0.013(3) 0.000(3) C21A 0.045(4) 0.048(4) 0.044(4) 0.000(3) 0.010(3) -0.001(3) C22A 0.054(5) 0.054(5) 0.052(4) 0.008(3) 0.009(4) -0.002(4) C23A 0.047(5) 0.070(5) 0.072(5) -0.002(5) 0.006(4) -0.004(4) C24A 0.058(5) 0.065(5) 0.070(5) -0.006(4) 0.023(4) -0.020(4) C25A 0.079(6) 0.058(5) 0.059(5) 0.009(4) 0.019(5) -0.017(4) C26A 0.058(5) 0.054(5) 0.051(4) 0.006(4) 0.007(3) -0.006(4) C31A 0.045(4) 0.047(5) 0.043(4) -0.004(3) 0.006(3) -0.009(3) C32A 0.061(4) 0.050(5) 0.041(4) 0.010(4) 0.019(3) -0.003(4) C33A 0.073(5) 0.046(5) 0.060(5) -0.001(4) 0.013(4) -0.007(4) C34A 0.086(5) 0.058(6) 0.043(5) 0.005(4) 0.005(4) -0.020(5) C35A 0.087(6) 0.091(7) 0.038(5) -0.002(4) 0.021(4) -0.028(5) C36A 0.066(5) 0.064(5) 0.044(4) -0.006(4) 0.021(4) 0.000(4) C41A 0.036(4) 0.038(4) 0.039(4) -0.006(3) 0.010(3) -0.004(3) C42A 0.036(4) 0.031(4) 0.038(4) -0.004(3) 0.010(3) -0.003(3) C43A 0.042(4) 0.045(4) 0.042(4) 0.002(3) 0.007(3) 0.004(3) C44A 0.067(5) 0.043(4) 0.042(4) 0.003(3) 0.015(4) -0.001(4) C45A 0.053(5) 0.068(5) 0.045(4) -0.002(4) 0.020(4) -0.004(4) C46A 0.044(4) 0.057(4) 0.043(4) -0.003(3) 0.011(3) 0.003(3) C51A 0.035(4) 0.059(5) 0.042(4) 0.005(3) 0.016(3) 0.004(3) C52A 0.053(5) 0.056(5) 0.084(5) -0.010(4) 0.022(4) 0.007(4) C53A 0.067(6) 0.078(6) 0.125(8) 0.014(5) 0.042(6) 0.029(5) C54A 0.046(5) 0.111(8) 0.091(6) 0.039(5) 0.034(5) 0.035(6) C55A 0.028(5) 0.126(8) 0.072(5) 0.001(5) 0.010(4) 0.002(4) C56A 0.044(5) 0.077(5) 0.052(4) -0.007(4) 0.009(4) -0.002(4) C61A 0.039(4) 0.040(5) 0.049(5) -0.007(3) 0.013(3) -0.003(3) C62A 0.050(4) 0.056(5) 0.061(4) -0.018(5) 0.015(3) 0.001(4) C63A 0.069(5) 0.053(5) 0.086(6) -0.012(5) 0.012(4) 0.004(4) C64A 0.066(5) 0.082(7) 0.089(7) -0.036(6) 0.021(5) 0.002(5) C65A 0.059(5) 0.100(7) 0.054(5) -0.020(6) 0.009(4) -0.001(5) C66A 0.057(4) 0.063(5) 0.054(5) -0.015(4) 0.015(4) -0.010(4) Cr2 0.0431(6) 0.0399(6) 0.0445(6) 0.0085(5) 0.0168(5) 0.0048(5) P1B 0.0591(11) 0.0465(11) 0.0515(11) -0.0067(9) 0.0227(9) -0.0072(9) P2B 0.0431(10) 0.0506(11) 0.0475(10) 0.0064(9) 0.0167(8) 0.0032(8) C2B 0.047(4) 0.056(5) 0.059(5) 0.004(4) 0.017(4) 0.002(3) O2B 0.086(4) 0.098(4) 0.058(3) -0.005(3) 0.030(3) -0.007(3) C3B 0.062(4) 0.051(5) 0.061(5) 0.006(4) 0.028(4) 0.001(4) O3B 0.126(5) 0.086(4) 0.086(4) -0.027(3) 0.059(4) -0.020(3) C4B 0.061(4) 0.051(5) 0.060(5) 0.011(4) 0.022(4) 0.007(4) O4B 0.089(4) 0.079(4) 0.089(4) 0.037(3) 0.032(3) 0.043(3) C5B 0.055(4) 0.043(4) 0.057(4) 0.011(3) 0.018(4) 0.008(4) O5B 0.072(3) 0.064(3) 0.076(3) 0.017(3) 0.020(3) -0.010(3) C1B 0.049(4) 0.045(4) 0.047(4) 0.004(4) 0.010(3) 0.003(3) N1B 0.045(3) 0.037(3) 0.044(3) 0.001(3) 0.014(3) -0.003(2) C11B 0.047(4) 0.031(4) 0.044(4) 0.008(3) 0.018(3) 0.005(3) C12B 0.043(4) 0.028(4) 0.048(4) 0.007(3) 0.021(3) 0.007(3) C13B 0.045(4) 0.037(4) 0.056(4) -0.003(3) 0.015(3) 0.006(3) C14B 0.064(5) 0.043(4) 0.046(4) -0.005(3) 0.020(4) 0.005(4) C15B 0.047(4) 0.061(5) 0.054(4) -0.007(4) 0.026(4) 0.006(4) C16B 0.037(4) 0.054(4) 0.060(5) 0.001(4) 0.015(3) 0.001(3) C21B 0.056(4) 0.063(5) 0.051(5) -0.016(4) 0.027(4) -0.022(4) C22B 0.113(7) 0.115(7) 0.067(6) 0.000(6) 0.046(5) -0.007(5) C23B 0.116(8) 0.166(11) 0.053(6) 0.002(7) 0.040(5) 0.003(7) C24B 0.097(7) 0.123(9) 0.060(7) 0.029(6) 0.002(5) -0.019(6) C25B 0.089(6) 0.082(6) 0.061(6) 0.018(6) -0.001(5) -0.014(5) C26B 0.070(5) 0.065(5) 0.051(5) -0.008(4) 0.013(4) -0.008(4) C31B 0.054(4) 0.040(4) 0.046(4) -0.013(3) 0.017(4) -0.005(3) C32B 0.074(5) 0.059(5) 0.055(5) -0.003(4) 0.014(4) -0.023(4) C33B 0.073(5) 0.073(6) 0.068(5) -0.003(5) 0.011(4) -0.021(5) C34B 0.067(6) 0.075(6) 0.085(6) -0.019(5) 0.029(5) -0.032(5) C35B 0.094(6) 0.061(5) 0.103(7) 0.014(5) 0.043(6) -0.018(5) C36B 0.067(5) 0.060(5) 0.086(6) 0.017(5) 0.025(4) -0.003(4) C41B 0.046(4) 0.039(4) 0.051(4) 0.003(3) 0.020(4) -0.003(3) C42B 0.050(4) 0.052(4) 0.039(4) 0.010(3) 0.017(4) -0.003(3) C43B 0.052(4) 0.063(5) 0.065(5) 0.010(4) 0.026(4) -0.007(3) C44B 0.078(6) 0.077(5) 0.052(5) 0.014(4) 0.027(5) -0.002(4) C45B 0.075(6) 0.086(6) 0.065(6) 0.014(4) 0.041(5) -0.002(4) C46B 0.044(4) 0.058(5) 0.066(5) 0.010(4) 0.018(4) -0.003(3) C51B 0.046(4) 0.065(5) 0.063(5) 0.009(4) 0.023(4) 0.002(4) C52B 0.060(5) 0.081(6) 0.097(6) -0.002(5) 0.032(4) 0.011(4) C53B 0.089(7) 0.099(7) 0.136(8) 0.010(6) 0.063(6) 0.039(6) C54B 0.054(6) 0.129(9) 0.118(8) 0.030(7) 0.038(6) 0.031(6) C55B 0.060(6) 0.113(8) 0.108(7) 0.004(6) 0.031(5) 0.008(5) C61B 0.038(4) 0.061(5) 0.040(4) 0.001(4) 0.014(3) 0.000(3) C62B 0.066(5) 0.074(6) 0.059(5) -0.001(5) 0.018(4) -0.009(4) C63B 0.073(5) 0.098(7) 0.055(5) -0.018(6) 0.018(4) -0.007(5) C64B 0.050(5) 0.080(7) 0.099(8) -0.034(6) 0.010(5) 0.004(4) C65B 0.049(4) 0.061(6) 0.099(7) -0.010(5) 0.008(5) 0.008(4) C66B 0.052(4) 0.058(5) 0.064(5) -0.003(5) 0.012(4) 0.003(4) C56B 0.048(5) 0.075(5) 0.096(6) 0.007(4) 0.032(4) 0.006(4) _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 C4A 1.794(7) . ? Cr1 C5A 1.854(7) . ? Cr1 C3A 1.879(8) . ? Cr1 C2A 1.895(8) . ? Cr1 N1A 2.141(5) . ? Cr1 P2A 2.3570(18) . ? P1A C31A 1.825(6) . ? P1A C21A 1.828(6) . ? P1A C11A 1.830(6) . ? P2A C41A 1.817(6) . ? P2A C61A 1.818(6) . ? P2A C51A 1.825(6) . ? C2A O2A 1.141(7) . ? C3A O3A 1.157(7) . ? C4A O4A 1.162(6) . ? C5A O5A 1.150(7) . ? C1A N1A 1.279(6) . ? C1A C42A 1.464(8) . ? N1A C12A 1.449(7) . ? C11A C16A 1.402(7) . ? C11A C12A 1.406(8) . ? C12A C13A 1.374(7) . ? C13A C14A 1.381(8) . ? C14A C15A 1.354(8) . ? C15A C16A 1.373(8) . ? C21A C26A 1.376(8) . ? C21A C22A 1.380(8) . ? C22A C23A 1.382(8) . ? C23A C24A 1.357(9) . ? C24A C25A 1.361(9) . ? C25A C26A 1.383(8) . ? C31A C32A 1.381(8) . ? C31A C36A 1.386(8) . ? C32A C33A 1.367(8) . ? C33A C34A 1.373(9) . ? C34A C35A 1.369(9) . ? C35A C36A 1.383(9) . ? C41A C46A 1.395(7) . ? C41A C42A 1.405(7) . ? C42A C43A 1.369(7) . ? C43A C44A 1.380(8) . ? C44A C45A 1.371(8) . ? C45A C46A 1.379(8) . ? C51A C56A 1.379(8) . ? C51A C52A 1.382(8) . ? C52A C53A 1.385(9) . ? C53A C54A 1.354(10) . ? C54A C55A 1.347(10) . ? C55A C56A 1.377(9) . ? C61A C66A 1.377(8) . ? C61A C62A 1.397(8) . ? C62A C63A 1.376(9) . ? C63A C64A 1.367(10) . ? C64A C65A 1.359(10) . ? C65A C66A 1.401(9) . ? Cr2 C4B 1.806(7) . ? Cr2 C5B 1.833(7) . ? Cr2 C3B 1.874(8) . ? Cr2 C2B 1.877(8) . ? Cr2 N1B 2.132(5) . ? Cr2 P2B 2.3541(19) . ? P1B C31B 1.829(6) . ? P1B C11B 1.832(6) . ? P1B C21B 1.832(7) . ? P2B C51B 1.805(6) . ? P2B C41B 1.826(6) . ? P2B C61B 1.828(6) . ? C2B O2B 1.160(7) . ? C3B O3B 1.152(7) . ? C4B O4B 1.178(7) . ? C5B O5B 1.170(7) . ? C1B N1B 1.271(7) . ? C1B C42B 1.460(8) . ? N1B C12B 1.463(7) . ? C11B C12B 1.394(8) . ? C11B C16B 1.395(7) . ? C12B C13B 1.379(7) . ? C13B C14B 1.376(8) . ? C14B C15B 1.369(8) . ? C15B C16B 1.368(8) . ? C21B C22B 1.382(9) . ? C21B C26B 1.383(9) . ? C22B C23B 1.397(11) . ? C23B C24B 1.361(12) . ? C24B C25B 1.342(11) . ? C25B C26B 1.363(9) . ? C31B C32B 1.366(8) . ? C31B C36B 1.372(8) . ? C32B C33B 1.398(9) . ? C33B C34B 1.355(10) . ? C34B C35B 1.361(10) . ? C35B C36B 1.381(9) . ? C41B C46B 1.389(8) . ? C41B C42B 1.397(8) . ? C42B C43B 1.383(8) . ? C43B C44B 1.384(8) . ? C44B C45B 1.354(9) . ? C45B C46B 1.381(8) . ? C51B C56B 1.381(9) . ? C51B C52B 1.384(9) . ? C52B C53B 1.381(10) . ? C53B C54B 1.385(12) . ? C54B C55B 1.321(11) . ? C55B C56B 1.377(10) . ? C61B C66B 1.371(8) . ? C61B C62B 1.390(8) . ? C62B C63B 1.371(10) . ? C63B C64B 1.339(10) . ? C64B C65B 1.379(10) . ? C65B C66B 1.388(9) . ? 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 C4A Cr1 C5A 86.9(3) . . ? C4A Cr1 C3A 88.8(3) . . ? C5A Cr1 C3A 88.4(3) . . ? C4A Cr1 C2A 89.2(3) . . ? C5A Cr1 C2A 87.5(3) . . ? C3A Cr1 C2A 175.5(3) . . ? C4A Cr1 N1A 176.4(2) . . ? C5A Cr1 N1A 96.7(2) . . ? C3A Cr1 N1A 90.9(2) . . ? C2A Cr1 N1A 91.4(2) . . ? C4A Cr1 P2A 94.3(2) . . ? C5A Cr1 P2A 177.2(2) . . ? C3A Cr1 P2A 89.1(2) . . ? C2A Cr1 P2A 95.0(2) . . ? N1A Cr1 P2A 82.06(13) . . ? C31A P1A C21A 105.6(3) . . ? C31A P1A C11A 100.2(3) . . ? C21A P1A C11A 100.3(3) . . ? C41A P2A C61A 102.1(3) . . ? C41A P2A C51A 102.8(3) . . ? C61A P2A C51A 102.7(3) . . ? C41A P2A Cr1 108.89(19) . . ? C61A P2A Cr1 117.8(2) . . ? C51A P2A Cr1 120.1(2) . . ? O2A C2A Cr1 174.8(6) . . ? O3A C3A Cr1 175.6(6) . . ? O4A C4A Cr1 177.3(6) . . ? O5A C5A Cr1 173.1(6) . . ? N1A C1A C42A 129.4(5) . . ? C1A N1A C12A 113.6(5) . . ? C1A N1A Cr1 130.5(4) . . ? C12A N1A Cr1 115.9(3) . . ? C16A C11A C12A 116.0(5) . . ? C16A C11A P1A 124.5(4) . . ? C12A C11A P1A 119.4(4) . . ? C13A C12A C11A 120.9(5) . . ? C13A C12A N1A 117.7(5) . . ? C11A C12A N1A 121.4(5) . . ? C12A C13A C14A 120.6(6) . . ? C15A C14A C13A 120.0(6) . . ? C14A C15A C16A 119.9(6) . . ? C15A C16A C11A 122.5(6) . . ? C26A C21A C22A 117.1(6) . . ? C26A C21A P1A 117.1(5) . . ? C22A C21A P1A 125.7(5) . . ? C21A C22A C23A 121.0(6) . . ? C24A C23A C22A 120.4(6) . . ? C23A C24A C25A 120.1(6) . . ? C24A C25A C26A 119.4(6) . . ? C21A C26A C25A 122.0(6) . . ? C32A C31A C36A 118.6(6) . . ? C32A C31A P1A 124.3(5) . . ? C36A C31A P1A 117.0(5) . . ? C33A C32A C31A 120.8(6) . . ? C32A C33A C34A 120.8(7) . . ? C35A C34A C33A 119.0(7) . . ? C34A C35A C36A 120.8(7) . . ? C35A C36A C31A 120.0(7) . . ? C46A C41A C42A 117.8(5) . . ? C46A C41A P2A 122.3(4) . . ? C42A C41A P2A 119.8(4) . . ? C43A C42A C41A 119.8(5) . . ? C43A C42A C1A 116.9(5) . . ? C41A C42A C1A 123.1(5) . . ? C42A C43A C44A 121.4(5) . . ? C45A C44A C43A 119.6(6) . . ? C44A C45A C46A 119.8(6) . . ? C45A C46A C41A 121.5(6) . . ? C56A C51A C52A 118.0(6) . . ? C56A C51A P2A 122.7(5) . . ? C52A C51A P2A 119.3(5) . . ? C51A C52A C53A 120.1(7) . . ? C54A C53A C52A 121.2(8) . . ? C55A C54A C53A 118.9(7) . . ? C54A C55A C56A 121.5(7) . . ? C55A C56A C51A 120.3(7) . . ? C66A C61A C62A 118.2(6) . . ? C66A C61A P2A 118.6(5) . . ? C62A C61A P2A 123.2(5) . . ? C63A C62A C61A 120.9(7) . . ? C64A C63A C62A 120.3(7) . . ? C65A C64A C63A 119.8(7) . . ? C64A C65A C66A 120.7(7) . . ? C61A C66A C65A 120.0(7) . . ? C4B Cr2 C5B 89.9(3) . . ? C4B Cr2 C3B 88.4(3) . . ? C5B Cr2 C3B 87.8(3) . . ? C4B Cr2 C2B 86.2(3) . . ? C5B Cr2 C2B 87.9(3) . . ? C3B Cr2 C2B 173.1(3) . . ? C4B Cr2 N1B 176.6(2) . . ? C5B Cr2 N1B 93.5(2) . . ? C3B Cr2 N1B 92.1(2) . . ? C2B Cr2 N1B 93.6(2) . . ? C4B Cr2 P2B 94.3(2) . . ? C5B Cr2 P2B 175.1(2) . . ? C3B Cr2 P2B 89.8(2) . . ? C2B Cr2 P2B 94.8(2) . . ? N1B Cr2 P2B 82.32(13) . . ? C31B P1B C11B 100.4(3) . . ? C31B P1B C21B 103.7(3) . . ? C11B P1B C21B 103.1(3) . . ? C51B P2B C41B 103.6(3) . . ? C51B P2B C61B 104.3(3) . . ? C41B P2B C61B 102.6(3) . . ? C51B P2B Cr2 119.8(2) . . ? C41B P2B Cr2 107.7(2) . . ? C61B P2B Cr2 116.76(19) . . ? O2B C2B Cr2 174.3(6) . . ? O3B C3B Cr2 176.2(6) . . ? O4B C4B Cr2 179.0(6) . . ? O5B C5B Cr2 176.0(6) . . ? N1B C1B C42B 127.2(6) . . ? C1B N1B C12B 113.5(5) . . ? C1B N1B Cr2 130.7(4) . . ? C12B N1B Cr2 115.8(3) . . ? C12B C11B C16B 116.5(5) . . ? C12B C11B P1B 119.6(4) . . ? C16B C11B P1B 123.8(5) . . ? C13B C12B C11B 121.7(5) . . ? C13B C12B N1B 117.0(5) . . ? C11B C12B N1B 121.3(5) . . ? C14B C13B C12B 119.7(6) . . ? C15B C14B C13B 119.8(6) . . ? C16B C15B C14B 120.3(6) . . ? C15B C16B C11B 121.9(6) . . ? C22B C21B C26B 118.4(7) . . ? C22B C21B P1B 115.8(6) . . ? C26B C21B P1B 125.8(5) . . ? C21B C22B C23B 119.2(8) . . ? C24B C23B C22B 120.8(8) . . ? C25B C24B C23B 119.5(9) . . ? C24B C25B C26B 121.4(9) . . ? C25B C26B C21B 120.6(7) . . ? C32B C31B C36B 117.5(6) . . ? C32B C31B P1B 124.7(5) . . ? C36B C31B P1B 117.8(5) . . ? C31B C32B C33B 121.4(7) . . ? C34B C33B C32B 119.8(7) . . ? C33B C34B C35B 119.6(7) . . ? C34B C35B C36B 120.4(7) . . ? C31B C36B C35B 121.3(7) . . ? C46B C41B C42B 118.1(5) . . ? C46B C41B P2B 122.7(5) . . ? C42B C41B P2B 119.2(4) . . ? C43B C42B C41B 119.8(5) . . ? C43B C42B C1B 115.0(6) . . ? C41B C42B C1B 125.1(5) . . ? C42B C43B C44B 120.4(6) . . ? C45B C44B C43B 120.3(6) . . ? C44B C45B C46B 119.8(6) . . ? C45B C46B C41B 121.4(6) . . ? C56B C51B C52B 116.7(6) . . ? C56B C51B P2B 122.9(6) . . ? C52B C51B P2B 120.3(6) . . ? C53B C52B C51B 122.7(8) . . ? C52B C53B C54B 117.9(8) . . ? C55B C54B C53B 120.3(8) . . ? C54B C55B C56B 122.0(9) . . ? C66B C61B C62B 116.9(6) . . ? C66B C61B P2B 124.7(5) . . ? C62B C61B P2B 118.4(5) . . ? C63B C62B C61B 121.0(7) . . ? C64B C63B C62B 121.1(7) . . ? C63B C64B C65B 120.0(7) . . ? C64B C65B C66B 118.8(7) . . ? C61B C66B C65B 122.1(7) . . ? C55B C56B C51B 120.4(8) . . ? _diffrn_measured_fraction_theta_max 0.996 _diffrn_reflns_theta_full 0.50 _diffrn_measured_fraction_theta_full 0.000 _refine_diff_density_max 0.775 _refine_diff_density_min -0.248 _refine_diff_density_rms 0.058