data_compound2 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C56 H52 In2 N6 O4 P4' _chemical_formula_weight 1226.56 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' In In 0.0822 5.0449 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M P-1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 12.845(2) _cell_length_b 15.074(3) _cell_length_c 16.198(3) _cell_angle_alpha 67.03(3) _cell_angle_beta 70.30(3) _cell_angle_gamma 73.19(3) _cell_volume 2673.3(8) _cell_formula_units_Z 2 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 6911 _cell_measurement_theta_min 3.06 _cell_measurement_theta_max 56.92 _exptl_crystal_description needle _exptl_crystal_colour colorless _exptl_crystal_size_max 0.11 _exptl_crystal_size_mid 0.02 _exptl_crystal_size_min 0.01 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.524 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1240 _exptl_absorpt_coefficient_mu 8.442 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.4570 _exptl_absorpt_correction_T_max 0.9203 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 1.54178 _diffrn_radiation_type CuK\a _diffrn_radiation_source 'rotating anode' _diffrn_radiation_monochromator 'mirror system' _diffrn_measurement_device_type 'Bruker three circle diffractometer' _diffrn_measurement_method 'phi and omega scan' _diffrn_detector_area_resol_mean 5.602 _diffrn_standards_number 0 _diffrn_standards_interval_count 0 _diffrn_standards_interval_time 0 _diffrn_standards_decay_% 0 _diffrn_reflns_number 18883 _diffrn_reflns_av_R_equivalents 0.0462 _diffrn_reflns_av_sigmaI/netI 0.0567 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_limit_l_max 13 _diffrn_reflns_theta_min 3.06 _diffrn_reflns_theta_max 56.92 _reflns_number_total 6911 _reflns_number_gt 5105 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Proteum (v 1.40, Bruker 2002)' _computing_cell_refinement 'Bruker AXS SAINT (v 7.01A, Bruker 2003)' _computing_data_reduction 'Bruker AXS SAINT (v 7.01A, Bruker 2003)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker AXS SHELXTL (v 6.12)' _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^)+(0.1054P)^2^+1.2868P] 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 6911 _refine_ls_number_parameters 653 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0826 _refine_ls_R_factor_gt 0.0569 _refine_ls_wR_factor_ref 0.1546 _refine_ls_wR_factor_gt 0.1380 _refine_ls_goodness_of_fit_ref 1.022 _refine_ls_restrained_S_all 1.022 _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 In1 In 0.57761(4) 0.64978(3) 0.40568(4) 0.02359(19) Uani 1 1 d . . . P1 P 0.55186(17) 0.66362(14) 0.19997(14) 0.0232(5) Uani 1 1 d . . . O1 O 0.5906(5) 0.7112(4) 0.2479(4) 0.0319(14) Uani 1 1 d . . . N1 N 0.5047(5) 0.5448(4) 0.3780(4) 0.0195(14) Uani 1 1 d . . . C1 C 0.4957(7) 0.5600(5) 0.2901(5) 0.0222(18) Uani 1 1 d . . . In2 In -0.08607(5) 0.85212(4) 0.06062(4) 0.0274(2) Uani 1 1 d . . . P2 P 0.41004(18) 0.45699(14) 0.21465(14) 0.0250(5) Uani 1 1 d . . . O2 O 0.4077(5) 0.5407(4) 0.1279(4) 0.0339(14) Uani 1 1 d . . . N2 N 0.4615(5) 0.4655(4) 0.4348(4) 0.0210(15) Uani 1 1 d . . . C2 C 0.4445(7) 0.4857(5) 0.3000(5) 0.0248(19) Uani 1 1 d . . . P3 P -0.10316(19) 0.85776(14) -0.14547(14) 0.0277(5) Uani 1 1 d . . . O3 O -0.1245(5) 0.8026(4) -0.0432(4) 0.0361(15) Uani 1 1 d . . . C3 C 0.4461(7) 0.7412(5) 0.1425(5) 0.0233(18) Uani 1 1 d . . . N3 N 0.4236(6) 0.4288(4) 0.3900(4) 0.0234(15) Uani 1 1 d . . . N4 N -0.0312(5) 0.9644(4) -0.0833(4) 0.0228(15) Uani 1 1 d . . . C4 C 0.3321(7) 0.7355(6) 0.1817(6) 0.030(2) Uani 1 1 d . . . H4A H 0.3100 0.6851 0.2382 0.036 Uiso 1 1 calc R . . P4 P -0.01267(17) 1.08941(13) -0.35434(13) 0.0202(4) Uani 1 1 d . . . O4 O -0.0852(5) 1.0431(4) -0.3739(4) 0.0273(13) Uani 1 1 d . . . C5 C 0.2513(7) 0.8028(6) 0.1388(6) 0.030(2) Uani 1 1 d . . . H5A H 0.1738 0.8003 0.1667 0.036 Uiso 1 1 calc R . . N5 N 0.0146(5) 1.0429(4) -0.1084(4) 0.0192(14) Uani 1 1 d . . . C6 C 0.2846(8) 0.8734(6) 0.0553(6) 0.035(2) Uani 1 1 d . . . H6A H 0.2294 0.9169 0.0241 0.043 Uiso 1 1 calc R . . N6 N 0.0271(5) 1.0916(4) -0.1988(4) 0.0231(15) Uani 1 1 d . . . C7 C 0.3962(8) 0.8825(6) 0.0157(6) 0.039(2) Uani 1 1 d . . . H7A H 0.4173 0.9331 -0.0409 0.046 Uiso 1 1 calc R . . C8 C 0.4771(8) 0.8163(6) 0.0602(6) 0.034(2) Uani 1 1 d . . . H8A H 0.5539 0.8223 0.0343 0.040 Uiso 1 1 calc R . . C9 C 0.6647(7) 0.6220(5) 0.1142(5) 0.0256(19) Uani 1 1 d . . . C10 C 0.7744(8) 0.6123(6) 0.1164(7) 0.041(2) Uani 1 1 d . . . H10A H 0.7900 0.6263 0.1629 0.050 Uiso 1 1 calc R . . C11 C 0.8615(9) 0.5814(7) 0.0484(9) 0.056(3) Uani 1 1 d . . . H11A H 0.9372 0.5767 0.0476 0.067 Uiso 1 1 calc R . . C12 C 0.8406(9) 0.5578(7) -0.0170(7) 0.052(3) Uani 1 1 d . . . H12A H 0.9015 0.5362 -0.0620 0.063 Uiso 1 1 calc R . . C13 C 0.7307(9) 0.5653(7) -0.0181(7) 0.048(3) Uani 1 1 d . . . H13A H 0.7151 0.5492 -0.0633 0.058 Uiso 1 1 calc R . . C14 C 0.6445(8) 0.5970(7) 0.0491(6) 0.042(2) Uani 1 1 d . . . H14A H 0.5689 0.6014 0.0499 0.051 Uiso 1 1 calc R . . C15 C 0.5170(7) 0.3533(6) 0.1964(5) 0.0269(19) Uani 1 1 d . . . C16 C 0.5547(7) 0.2762(6) 0.2678(7) 0.035(2) Uani 1 1 d . . . H16A H 0.5250 0.2773 0.3297 0.042 Uiso 1 1 calc R . . C17 C 0.6362(8) 0.1970(7) 0.2494(8) 0.046(3) Uani 1 1 d . . . H17A H 0.6605 0.1432 0.2983 0.056 Uiso 1 1 calc R . . C18 C 0.6815(8) 0.1989(7) 0.1564(8) 0.047(3) Uani 1 1 d . . . H18A H 0.7379 0.1465 0.1419 0.056 Uiso 1 1 calc R . . C19 C 0.6433(8) 0.2774(7) 0.0864(8) 0.046(3) Uani 1 1 d . . . H19A H 0.6737 0.2784 0.0239 0.055 Uiso 1 1 calc R . . C20 C 0.5620(8) 0.3539(7) 0.1061(6) 0.038(2) Uani 1 1 d . . . H20A H 0.5367 0.4073 0.0574 0.045 Uiso 1 1 calc R . . C21 C 0.2753(7) 0.4190(6) 0.2698(5) 0.0252(18) Uani 1 1 d . . . C22 C 0.2574(8) 0.3324(6) 0.3459(6) 0.036(2) Uani 1 1 d . . . H22A H 0.3184 0.2899 0.3705 0.044 Uiso 1 1 calc R . . C23 C 0.1526(9) 0.3102(7) 0.3836(6) 0.047(3) Uani 1 1 d . . . H23A H 0.1407 0.2517 0.4342 0.056 Uiso 1 1 calc R . . C24 C 0.0634(8) 0.3716(8) 0.3493(7) 0.045(3) Uani 1 1 d . . . H24A H -0.0097 0.3559 0.3774 0.054 Uiso 1 1 calc R . . C25 C 0.0792(8) 0.4553(8) 0.2750(7) 0.046(2) Uani 1 1 d . . . H25A H 0.0174 0.4963 0.2508 0.055 Uiso 1 1 calc R . . C26 C 0.1848(7) 0.4801(6) 0.2350(6) 0.032(2) Uani 1 1 d . . . H26A H 0.1955 0.5385 0.1841 0.039 Uiso 1 1 calc R . . C27 C 0.4420(8) 0.7618(6) 0.4414(7) 0.042(2) Uani 1 1 d . . . H27A H 0.3818 0.7313 0.4916 0.064 Uiso 1 1 calc R . . H27B H 0.4129 0.8030 0.3871 0.064 Uiso 1 1 calc R . . H27C H 0.4693 0.8021 0.4618 0.064 Uiso 1 1 calc R . . C28 C 0.7562(7) 0.6115(7) 0.3786(6) 0.040(2) Uani 1 1 d . . . H28A H 0.7809 0.6215 0.4249 0.061 Uiso 1 1 calc R . . H28B H 0.7900 0.6530 0.3165 0.061 Uiso 1 1 calc R . . H28C H 0.7800 0.5426 0.3818 0.061 Uiso 1 1 calc R . . C29 C -0.0497(7) 0.9626(5) -0.1624(5) 0.0244(18) Uani 1 1 d . . . C30 C -0.0119(7) 1.0446(5) -0.2327(5) 0.0200(17) Uani 1 1 d . . . C31 C -0.2289(7) 0.8956(6) -0.1848(5) 0.0268(19) Uani 1 1 d . . . C32 C -0.2686(8) 0.8248(6) -0.1969(6) 0.037(2) Uani 1 1 d . . . H32A H -0.2235 0.7619 -0.1938 0.044 Uiso 1 1 calc R . . C33 C -0.3744(8) 0.8476(7) -0.2133(6) 0.040(2) Uani 1 1 d . . . H33A H -0.4033 0.7995 -0.2189 0.048 Uiso 1 1 calc R . . C34 C -0.4365(8) 0.9399(7) -0.2212(6) 0.039(2) Uani 1 1 d . . . H34A H -0.5081 0.9555 -0.2336 0.046 Uiso 1 1 calc R . . C35 C -0.3977(7) 1.0102(7) -0.2118(6) 0.035(2) Uani 1 1 d . . . H35A H -0.4423 1.0737 -0.2174 0.042 Uiso 1 1 calc R . . C36 C -0.2930(7) 0.9884(6) -0.1941(5) 0.030(2) Uani 1 1 d . . . H36A H -0.2655 1.0372 -0.1883 0.037 Uiso 1 1 calc R . . C37 C 0.0081(8) 0.7877(6) -0.2124(6) 0.031(2) Uani 1 1 d . . . C38 C 0.0769(8) 0.7105(6) -0.1660(7) 0.039(2) Uani 1 1 d . . . H38A H 0.0621 0.6915 -0.1005 0.047 Uiso 1 1 calc R . . C39 C 0.1683(9) 0.6601(7) -0.2155(8) 0.047(3) Uani 1 1 d . . . H39A H 0.2146 0.6047 -0.1835 0.057 Uiso 1 1 calc R . . C40 C 0.1925(9) 0.6904(7) -0.3116(9) 0.053(3) Uani 1 1 d . . . H40A H 0.2570 0.6570 -0.3451 0.064 Uiso 1 1 calc R . . C41 C 0.1237(9) 0.7686(7) -0.3589(7) 0.046(3) Uani 1 1 d . . . H41A H 0.1393 0.7885 -0.4245 0.055 Uiso 1 1 calc R . . C42 C 0.0304(9) 0.8182(6) -0.3084(7) 0.042(2) Uani 1 1 d . . . H42A H -0.0174 0.8726 -0.3397 0.050 Uiso 1 1 calc R . . C43 C 0.1334(6) 1.0685(5) -0.4181(5) 0.0218(18) Uani 1 1 d . . . C44 C 0.2198(7) 1.0873(6) -0.3979(6) 0.030(2) Uani 1 1 d . . . H44A H 0.2055 1.1066 -0.3453 0.036 Uiso 1 1 calc R . . C45 C 0.3285(8) 1.0775(7) -0.4559(7) 0.043(2) Uani 1 1 d . . . H45A H 0.3877 1.0929 -0.4441 0.052 Uiso 1 1 calc R . . C46 C 0.3500(8) 1.0456(7) -0.5301(7) 0.045(2) Uani 1 1 d . . . H46A H 0.4239 1.0388 -0.5692 0.054 Uiso 1 1 calc R . . C47 C 0.2636(8) 1.0234(6) -0.5475(6) 0.036(2) Uani 1 1 d . . . H47A H 0.2785 0.9999 -0.5976 0.043 Uiso 1 1 calc R . . C48 C 0.1562(7) 1.0356(5) -0.4918(5) 0.0236(18) Uani 1 1 d . . . H48A H 0.0970 1.0211 -0.5043 0.028 Uiso 1 1 calc R . . C49 C -0.0601(6) 1.2211(5) -0.3807(5) 0.0205(17) Uani 1 1 d . . . C50 C -0.1589(7) 1.2602(6) -0.4095(5) 0.0278(19) Uani 1 1 d . . . H50A H -0.1991 1.2186 -0.4133 0.033 Uiso 1 1 calc R . . C51 C -0.1988(7) 1.3607(6) -0.4326(5) 0.032(2) Uani 1 1 d . . . H51A H -0.2651 1.3885 -0.4542 0.039 Uiso 1 1 calc R . . C52 C -0.1417(8) 1.4196(6) -0.4240(5) 0.034(2) Uani 1 1 d . . . H52A H -0.1703 1.4879 -0.4380 0.041 Uiso 1 1 calc R . . C53 C -0.0443(7) 1.3814(6) -0.3957(6) 0.032(2) Uani 1 1 d . . . H53A H -0.0056 1.4231 -0.3904 0.038 Uiso 1 1 calc R . . C54 C -0.0020(7) 1.2815(6) -0.3747(5) 0.0276(19) Uani 1 1 d . . . H54A H 0.0666 1.2549 -0.3564 0.033 Uiso 1 1 calc R . . C55 C -0.2566(7) 0.8973(6) 0.1327(6) 0.033(2) Uani 1 1 d . . . H55A H -0.2653 0.9629 0.1353 0.050 Uiso 1 1 calc R . . H55B H -0.2734 0.8510 0.1958 0.050 Uiso 1 1 calc R . . H55C H -0.3086 0.8983 0.0996 0.050 Uiso 1 1 calc R . . C56 C 0.0473(8) 0.7248(5) 0.0896(7) 0.038(2) Uani 1 1 d . . . H56A H 0.0513 0.7068 0.1537 0.057 Uiso 1 1 calc R . . H56B H 0.1194 0.7409 0.0471 0.057 Uiso 1 1 calc R . . H56C H 0.0311 0.6697 0.0812 0.057 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 In1 0.0262(3) 0.0202(3) 0.0270(3) -0.0044(2) -0.0113(3) -0.0072(2) P1 0.0269(12) 0.0248(10) 0.0199(11) -0.0043(8) -0.0073(9) -0.0102(9) O1 0.050(4) 0.026(3) 0.026(3) -0.001(2) -0.016(3) -0.018(3) N1 0.025(4) 0.020(3) 0.019(4) -0.007(3) -0.009(3) -0.005(3) C1 0.024(5) 0.018(4) 0.023(5) -0.006(3) -0.006(4) -0.002(3) In2 0.0351(4) 0.0206(3) 0.0267(3) -0.0036(2) -0.0101(3) -0.0081(2) P2 0.0330(13) 0.0288(10) 0.0176(11) -0.0093(8) -0.0049(10) -0.0111(9) O2 0.048(4) 0.033(3) 0.022(3) -0.007(2) -0.006(3) -0.016(3) N2 0.032(4) 0.018(3) 0.020(3) -0.008(3) -0.012(3) -0.005(3) C2 0.032(5) 0.028(4) 0.026(5) -0.021(4) -0.006(4) -0.007(4) P3 0.0437(14) 0.0231(10) 0.0224(11) -0.0059(9) -0.0125(11) -0.0123(9) O3 0.069(5) 0.026(3) 0.027(3) -0.004(2) -0.019(3) -0.026(3) C3 0.025(5) 0.031(4) 0.015(4) -0.013(3) -0.003(4) -0.002(3) N3 0.032(4) 0.024(3) 0.017(4) -0.009(3) -0.004(3) -0.007(3) N4 0.027(4) 0.012(3) 0.028(4) -0.006(3) -0.004(3) -0.007(3) C4 0.035(5) 0.029(4) 0.029(5) -0.014(4) -0.004(4) -0.009(4) P4 0.0243(11) 0.0216(10) 0.0173(10) -0.0078(8) -0.0060(9) -0.0047(8) O4 0.029(3) 0.037(3) 0.024(3) -0.014(2) -0.005(3) -0.013(2) C5 0.023(5) 0.040(5) 0.026(5) -0.024(4) 0.000(4) 0.005(4) N5 0.023(4) 0.018(3) 0.018(3) -0.002(3) -0.009(3) -0.005(3) C6 0.035(6) 0.038(5) 0.026(5) -0.018(4) -0.004(4) 0.009(4) N6 0.030(4) 0.024(3) 0.022(4) -0.010(3) -0.009(3) -0.009(3) C7 0.047(6) 0.028(5) 0.017(4) 0.001(4) 0.001(4) 0.005(4) C8 0.038(5) 0.040(5) 0.021(5) -0.006(4) -0.002(4) -0.017(4) C9 0.029(5) 0.018(4) 0.023(4) 0.000(3) -0.001(4) -0.010(3) C10 0.028(6) 0.036(5) 0.055(6) -0.008(4) -0.011(5) -0.006(4) C11 0.029(6) 0.042(6) 0.081(9) -0.010(6) -0.011(6) -0.003(4) C12 0.044(7) 0.039(6) 0.046(6) -0.008(5) 0.009(5) 0.000(5) C13 0.052(7) 0.062(6) 0.030(5) -0.022(5) -0.007(5) -0.003(5) C14 0.024(5) 0.060(6) 0.041(6) -0.025(5) -0.002(5) -0.002(4) C15 0.027(5) 0.038(5) 0.022(5) -0.013(4) -0.001(4) -0.017(4) C16 0.029(5) 0.040(5) 0.051(6) -0.028(5) -0.009(5) -0.010(4) C17 0.034(6) 0.046(6) 0.073(8) -0.033(5) -0.016(6) -0.007(5) C18 0.025(5) 0.057(6) 0.074(8) -0.054(6) 0.010(5) -0.011(5) C19 0.038(6) 0.051(6) 0.062(7) -0.033(5) -0.005(5) -0.013(5) C20 0.040(6) 0.044(5) 0.038(6) -0.023(4) -0.005(5) -0.013(4) C21 0.028(5) 0.032(4) 0.023(4) -0.017(4) -0.003(4) -0.009(4) C22 0.034(6) 0.035(5) 0.039(5) -0.016(4) -0.007(5) -0.002(4) C23 0.067(8) 0.033(5) 0.034(5) -0.014(4) 0.012(5) -0.025(5) C24 0.028(6) 0.066(7) 0.055(7) -0.043(6) 0.013(5) -0.024(5) C25 0.028(6) 0.064(7) 0.057(7) -0.036(6) -0.005(5) -0.008(5) C26 0.038(6) 0.036(5) 0.023(5) -0.013(4) -0.005(4) -0.005(4) C27 0.057(7) 0.024(4) 0.049(6) -0.017(4) -0.022(5) 0.006(4) C28 0.020(5) 0.067(6) 0.033(5) -0.003(5) -0.010(4) -0.018(4) C29 0.029(5) 0.029(4) 0.020(4) -0.010(4) -0.008(4) -0.005(4) C30 0.025(4) 0.022(4) 0.009(4) -0.003(3) -0.002(3) -0.003(3) C31 0.036(5) 0.032(5) 0.020(4) -0.012(4) 0.002(4) -0.022(4) C32 0.054(6) 0.036(5) 0.030(5) -0.011(4) -0.009(5) -0.023(4) C33 0.051(6) 0.052(6) 0.034(5) -0.021(4) -0.003(5) -0.033(5) C34 0.026(5) 0.061(6) 0.028(5) -0.022(5) 0.009(4) -0.016(5) C35 0.024(5) 0.049(5) 0.031(5) -0.020(4) 0.004(4) -0.010(4) C36 0.038(5) 0.041(5) 0.024(5) -0.018(4) -0.001(4) -0.021(4) C37 0.050(6) 0.031(4) 0.026(5) -0.013(4) -0.013(4) -0.017(4) C38 0.047(6) 0.033(5) 0.040(6) -0.007(4) -0.017(5) -0.012(4) C39 0.044(6) 0.038(5) 0.062(7) -0.012(5) -0.024(6) -0.004(5) C40 0.042(6) 0.043(6) 0.086(9) -0.037(6) -0.007(6) -0.014(5) C41 0.060(7) 0.051(6) 0.043(6) -0.034(5) -0.010(5) -0.012(5) C42 0.061(7) 0.035(5) 0.042(6) -0.017(4) -0.021(5) -0.011(5) C43 0.022(5) 0.022(4) 0.017(4) -0.005(3) -0.008(4) 0.003(3) C44 0.034(5) 0.034(5) 0.032(5) -0.017(4) -0.018(5) 0.000(4) C45 0.021(5) 0.056(6) 0.050(6) -0.014(5) -0.013(5) -0.005(4) C46 0.028(6) 0.052(6) 0.043(6) -0.025(5) 0.010(5) 0.001(4) C47 0.042(6) 0.036(5) 0.025(5) -0.013(4) -0.006(5) 0.000(4) C48 0.020(5) 0.022(4) 0.025(4) -0.004(3) -0.008(4) -0.002(3) C49 0.023(5) 0.022(4) 0.011(4) -0.004(3) -0.001(4) -0.002(3) C50 0.030(5) 0.036(5) 0.020(4) -0.011(4) -0.005(4) -0.006(4) C51 0.023(5) 0.045(5) 0.015(4) -0.009(4) 0.002(4) 0.006(4) C52 0.048(6) 0.026(4) 0.015(4) -0.008(3) 0.000(4) 0.005(4) C53 0.039(6) 0.029(5) 0.026(5) -0.011(4) -0.006(4) -0.004(4) C54 0.033(5) 0.038(5) 0.018(4) -0.012(4) -0.012(4) -0.006(4) C55 0.024(5) 0.030(4) 0.039(5) -0.002(4) -0.002(4) -0.014(4) C56 0.050(6) 0.013(4) 0.055(6) -0.002(4) -0.040(5) 0.009(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 In1 C28 2.132(8) . ? In1 C27 2.145(9) . ? In1 N1 2.297(6) . ? In1 O1 2.318(5) . ? In1 N2 2.465(6) 2_666 ? P1 O1 1.505(5) . ? P1 C3 1.779(8) . ? P1 C9 1.795(8) . ? P1 C1 1.803(8) . ? N1 N2 1.328(9) . ? N1 C1 1.391(9) . ? C1 C2 1.389(11) . ? In2 C55 2.158(8) . ? In2 C56 2.186(7) . ? In2 N4 2.302(6) . ? In2 O3 2.319(5) . ? In2 N5 2.495(6) 2_575 ? P2 O2 1.480(6) . ? P2 C21 1.803(8) . ? P2 C15 1.806(9) . ? P2 C2 1.812(7) . ? N2 N3 1.333(8) . ? N2 In1 2.465(6) 2_666 ? C2 N3 1.351(10) . ? P3 O3 1.504(6) . ? P3 C29 1.790(8) . ? P3 C31 1.794(9) . ? P3 C37 1.820(9) . ? C3 C8 1.393(11) . ? C3 C4 1.399(12) . ? N4 N5 1.333(8) . ? N4 C29 1.392(10) . ? C4 C5 1.384(11) . ? P4 O4 1.484(5) . ? P4 C43 1.814(8) . ? P4 C30 1.818(7) . ? P4 C49 1.818(7) . ? C5 C6 1.376(12) . ? N5 N6 1.334(9) . ? N5 In2 2.495(6) 2_575 ? C6 C7 1.382(13) . ? N6 C30 1.323(9) . ? C7 C8 1.393(12) . ? C9 C14 1.369(12) . ? C9 C10 1.386(12) . ? C10 C11 1.397(15) . ? C11 C12 1.364(15) . ? C12 C13 1.388(15) . ? C13 C14 1.388(13) . ? C15 C20 1.377(12) . ? C15 C16 1.387(12) . ? C16 C17 1.398(13) . ? C17 C18 1.412(14) . ? C18 C19 1.385(15) . ? C19 C20 1.374(13) . ? C21 C26 1.390(12) . ? C21 C22 1.416(12) . ? C22 C23 1.358(13) . ? C23 C24 1.374(14) . ? C24 C25 1.371(14) . ? C25 C26 1.383(13) . ? C29 C30 1.391(11) . ? C31 C36 1.382(12) . ? C31 C32 1.408(11) . ? C32 C33 1.392(13) . ? C33 C34 1.370(13) . ? C34 C35 1.370(12) . ? C35 C36 1.389(12) . ? C37 C38 1.368(12) . ? C37 C42 1.388(13) . ? C38 C39 1.386(14) . ? C39 C40 1.390(15) . ? C40 C41 1.381(14) . ? C41 C42 1.400(14) . ? C43 C48 1.379(11) . ? C43 C44 1.385(11) . ? C44 C45 1.399(13) . ? C45 C46 1.380(14) . ? C46 C47 1.385(13) . ? C47 C48 1.376(12) . ? C49 C54 1.381(11) . ? C49 C50 1.389(11) . ? C50 C51 1.392(12) . ? C51 C52 1.373(13) . ? C52 C53 1.369(13) . ? C53 C54 1.389(11) . ? 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 C28 In1 C27 140.5(4) . . ? C28 In1 N1 111.2(3) . . ? C27 In1 N1 108.1(3) . . ? C28 In1 O1 90.3(3) . . ? C27 In1 O1 96.1(3) . . ? N1 In1 O1 74.82(19) . . ? C28 In1 N2 96.2(3) . 2_666 ? C27 In1 N2 92.6(3) . 2_666 ? N1 In1 N2 82.6(2) . 2_666 ? O1 In1 N2 157.31(18) . 2_666 ? O1 P1 C3 114.0(3) . . ? O1 P1 C9 112.4(4) . . ? C3 P1 C9 106.3(4) . . ? O1 P1 C1 105.6(3) . . ? C3 P1 C1 109.0(4) . . ? C9 P1 C1 109.4(3) . . ? P1 O1 In1 122.8(3) . . ? N2 N1 C1 107.0(5) . . ? N2 N1 In1 131.2(4) . . ? C1 N1 In1 121.7(5) . . ? C2 C1 N1 105.9(6) . . ? C2 C1 P1 139.0(6) . . ? N1 C1 P1 115.1(5) . . ? C55 In2 C56 135.8(3) . . ? C55 In2 N4 112.4(3) . . ? C56 In2 N4 111.8(3) . . ? C55 In2 O3 98.6(3) . . ? C56 In2 O3 92.6(3) . . ? N4 In2 O3 74.0(2) . . ? C55 In2 N5 91.5(3) . 2_575 ? C56 In2 N5 95.5(3) . 2_575 ? N4 In2 N5 81.7(2) . 2_575 ? O3 In2 N5 155.70(19) . 2_575 ? O2 P2 C21 111.7(4) . . ? O2 P2 C15 112.4(4) . . ? C21 P2 C15 109.5(4) . . ? O2 P2 C2 112.6(3) . . ? C21 P2 C2 106.0(4) . . ? C15 P2 C2 104.2(4) . . ? N1 N2 N3 111.4(6) . . ? N1 N2 In1 146.1(4) . 2_666 ? N3 N2 In1 102.5(4) . 2_666 ? N3 C2 C1 108.4(6) . . ? N3 C2 P2 120.9(5) . . ? C1 C2 P2 130.6(6) . . ? O3 P3 C29 105.7(3) . . ? O3 P3 C31 112.0(4) . . ? C29 P3 C31 110.2(4) . . ? O3 P3 C37 111.5(4) . . ? C29 P3 C37 105.8(4) . . ? C31 P3 C37 111.3(4) . . ? P3 O3 In2 123.2(3) . . ? C8 C3 C4 119.1(7) . . ? C8 C3 P1 118.4(6) . . ? C4 C3 P1 122.2(6) . . ? N2 N3 C2 107.3(6) . . ? N5 N4 C29 107.1(6) . . ? N5 N4 In2 130.4(5) . . ? C29 N4 In2 122.3(5) . . ? C5 C4 C3 120.5(8) . . ? O4 P4 C43 113.0(3) . . ? O4 P4 C30 112.9(3) . . ? C43 P4 C30 105.8(3) . . ? O4 P4 C49 112.3(3) . . ? C43 P4 C49 107.7(3) . . ? C30 P4 C49 104.6(3) . . ? C6 C5 C4 119.2(8) . . ? N4 N5 N6 110.8(6) . . ? N4 N5 In2 147.9(5) . 2_575 ? N6 N5 In2 101.3(4) . 2_575 ? C5 C6 C7 121.7(8) . . ? C30 N6 N5 107.5(6) . . ? C6 C7 C8 118.8(8) . . ? C7 C8 C3 120.5(8) . . ? C14 C9 C10 119.7(8) . . ? C14 C9 P1 121.5(6) . . ? C10 C9 P1 118.8(7) . . ? C9 C10 C11 118.2(9) . . ? C12 C11 C10 121.6(10) . . ? C11 C12 C13 120.3(10) . . ? C14 C13 C12 117.9(10) . . ? C9 C14 C13 122.2(9) . . ? C20 C15 C16 120.2(8) . . ? C20 C15 P2 116.5(7) . . ? C16 C15 P2 123.3(6) . . ? C15 C16 C17 120.6(9) . . ? C16 C17 C18 118.5(10) . . ? C19 C18 C17 119.7(9) . . ? C20 C19 C18 120.9(10) . . ? C19 C20 C15 120.1(9) . . ? C26 C21 C22 119.2(8) . . ? C26 C21 P2 117.0(6) . . ? C22 C21 P2 123.8(6) . . ? C23 C22 C21 119.6(9) . . ? C22 C23 C24 120.7(9) . . ? C25 C24 C23 120.6(9) . . ? C24 C25 C26 120.1(9) . . ? C25 C26 C21 119.7(8) . . ? C30 C29 N4 104.9(6) . . ? C30 C29 P3 140.5(6) . . ? N4 C29 P3 114.4(5) . . ? N6 C30 C29 109.7(6) . . ? N6 C30 P4 121.2(5) . . ? C29 C30 P4 129.1(6) . . ? C36 C31 C32 119.6(8) . . ? C36 C31 P3 121.9(6) . . ? C32 C31 P3 118.1(7) . . ? C33 C32 C31 119.5(9) . . ? C34 C33 C32 119.5(8) . . ? C33 C34 C35 121.5(9) . . ? C34 C35 C36 119.8(8) . . ? C31 C36 C35 120.0(7) . . ? C38 C37 C42 121.0(9) . . ? C38 C37 P3 117.4(7) . . ? C42 C37 P3 121.1(7) . . ? C37 C38 C39 119.4(9) . . ? C38 C39 C40 120.3(9) . . ? C41 C40 C39 120.5(10) . . ? C40 C41 C42 118.9(10) . . ? C37 C42 C41 119.9(9) . . ? C48 C43 C44 119.8(8) . . ? C48 C43 P4 116.9(6) . . ? C44 C43 P4 123.2(6) . . ? C43 C44 C45 119.3(8) . . ? C46 C45 C44 120.2(9) . . ? C45 C46 C47 120.0(9) . . ? C48 C47 C46 119.7(8) . . ? C47 C48 C43 120.9(8) . . ? C54 C49 C50 120.2(7) . . ? C54 C49 P4 123.2(6) . . ? C50 C49 P4 116.6(6) . . ? C49 C50 C51 119.6(8) . . ? C52 C51 C50 119.5(8) . . ? C53 C52 C51 121.1(8) . . ? C52 C53 C54 120.0(8) . . ? C49 C54 C53 119.6(8) . . ? _diffrn_measured_fraction_theta_max 0.962 _diffrn_reflns_theta_full 56.92 _diffrn_measured_fraction_theta_full 0.962 _refine_diff_density_max 3.933 _refine_diff_density_min -0.994 _refine_diff_density_rms 0.147 _diffrn_source 'rotating anode'