####################################################################### # # This file contains crystal structure data downloaded from the # Cambridge Structural Database (CSD) hosted by the Cambridge # Crystallographic Data Centre (CCDC). # # Full information about CCDC data access policies and citation # guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 # # Audit and citation data items may have been added by the CCDC. # Please retain this information to preserve the provenance of # this file and to allow appropriate attribution of the data. # ####################################################################### data_1(2a)2 _audit_block_doi 10.5517/cc572v9 _database_code_depnum_ccdc_archive 'CCDC 155770' loop_ _citation_id _citation_doi _citation_year 1 10.1021/ja020712k 2002 2 10.1002/1521-3773(20010518)40:10<1879::AID-ANIE1879>3.3.CO;2-9 2001 _audit_update_record ; 2001-01-10 deposited with the CCDC. 2024-11-21 downloaded from the CCDC. ; _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C164 H124 N48 O44 Pd6' _chemical_formula_weight 4109.51 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' Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Tetragonal _symmetry_space_group_name_H-M P4(3)2(1)2 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z+1/2' '-y+1/2, x+1/2, z+3/4' 'y+1/2, -x+1/2, z+1/4' '-x+1/2, y+1/2, -z+3/4' 'x+1/2, -y+1/2, -z+1/4' 'y, x, -z' '-y, -x, -z+1/2' _cell_length_a 29.535(3) _cell_length_b 29.535(3) _cell_length_c 31.351(4) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 27349(5) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description prisms _exptl_crystal_colour ? _exptl_crystal_size_max 0.50 _exptl_crystal_size_mid 0.50 _exptl_crystal_size_min 0.50 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 0.998 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 8288 _exptl_absorpt_coefficient_mu 0.446 _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _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 '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 88739 _diffrn_reflns_av_R_equivalents 0.0615 _diffrn_reflns_av_sigmaI/netI 0.0305 _diffrn_reflns_limit_h_min -28 _diffrn_reflns_limit_h_max 28 _diffrn_reflns_limit_k_min -28 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_l_min -29 _diffrn_reflns_limit_l_max 29 _diffrn_reflns_theta_min 1.47 _diffrn_reflns_theta_max 19.78 _reflns_number_total 12358 _reflns_number_gt 9608 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SHELXTL' _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^)+(0.1000P)^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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.00(7) _refine_ls_number_reflns 12358 _refine_ls_number_parameters 865 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1327 _refine_ls_R_factor_gt 0.1080 _refine_ls_wR_factor_ref 0.2996 _refine_ls_wR_factor_gt 0.2809 _refine_ls_goodness_of_fit_ref 2.151 _refine_ls_restrained_S_all 2.151 _refine_ls_shift/su_max 0.113 _refine_ls_shift/su_mean 0.009 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 Pd1 Pd 0.52051(4) 0.52051(4) 0.5000 0.0979(6) Uani 1 2 d S . . Pd2 Pd 0.94815(5) 0.52547(5) 0.41132(4) 0.0982(5) Uani 1 1 d . . . Pd3 Pd 0.67583(5) 0.80642(5) 0.21710(4) 0.1000(5) Uani 1 1 d . . . Pd4 Pd 0.95913(5) 0.95913(5) 0.5000 0.1298(9) Uani 1 2 d S . . N1 N 0.4561(5) 0.5102(6) 0.4788(5) 0.117(5) Uani 1 1 d . . . N001 N 0.8813(13) 0.4543(15) 0.3500(13) 0.243(14) Uiso 1 1 d . . . N2 N 0.5850(5) 0.5272(4) 0.5207(6) 0.101(4) Uani 1 1 d . . . N002 N 1.0776(6) 0.3456(7) 0.2837(6) 0.126(5) Uiso 1 1 d . . . N3 N 0.8048(6) 0.5654(5) 0.5874(6) 0.107(5) Uani 1 1 d . . . N4 N 0.7250(5) 0.5665(5) 0.5999(5) 0.102(4) Uani 1 1 d . . . N5 N 0.7519(6) 0.5368(4) 0.5344(5) 0.099(4) Uani 1 1 d . . . N6 N 0.9014(5) 0.5252(4) 0.4588(5) 0.098(4) Uani 1 1 d . . . N7 N 0.9686(3) 0.4618(3) 0.4192(3) 0.097(4) Uiso 1 1 d G . . C19 C 0.9533(4) 0.4311(4) 0.4496(3) 0.109(5) Uiso 1 1 d G . . H19A H 0.9335 0.4405 0.4709 0.130 Uiso 1 1 calc R . . C20 C 0.9677(4) 0.3863(3) 0.4482(4) 0.132(7) Uiso 1 1 d G . . H20A H 0.9575 0.3658 0.4685 0.159 Uiso 1 1 calc R . . C21 C 0.9974(4) 0.3722(3) 0.4164(4) 0.127(6) Uiso 1 1 d G . . H21A H 1.0070 0.3423 0.4155 0.153 Uiso 1 1 calc R . . C22 C 1.0126(4) 0.4029(4) 0.3860(4) 0.142(7) Uiso 1 1 d G . . H22A H 1.0325 0.3935 0.3648 0.171 Uiso 1 1 calc R . . C23 C 0.9982(4) 0.4477(4) 0.3874(3) 0.107(5) Uiso 1 1 d G . . N8 N 0.9934(4) 0.5236(5) 0.3650(4) 0.122(5) Uiso 1 1 d G . . C24 C 1.0127(5) 0.4813(4) 0.3580(4) 0.117(6) Uiso 1 1 d G . . C25 C 1.0448(5) 0.4758(5) 0.3259(5) 0.162(8) Uiso 1 1 d G . . H25A H 1.0577 0.4475 0.3212 0.195 Uiso 1 1 calc R . . C26 C 1.0575(5) 0.5125(7) 0.3009(5) 0.203(12) Uiso 1 1 d G . . H26A H 1.0789 0.5088 0.2795 0.244 Uiso 1 1 calc R . . C27 C 1.0382(6) 0.5548(6) 0.3080(5) 0.201(11) Uiso 1 1 d G . . H27A H 1.0467 0.5794 0.2913 0.241 Uiso 1 1 calc R . . C28 C 1.0061(6) 0.5603(4) 0.3400(5) 0.186(11) Uiso 1 1 d G . . H28A H 0.9932 0.5886 0.3447 0.224 Uiso 1 1 calc R . . N9 N 0.9283(5) 0.5896(5) 0.3999(5) 0.105(4) Uani 1 1 d . . . N10 N 0.9056(5) 0.7557(6) 0.3956(5) 0.107(5) Uani 1 1 d . . . N11 N 0.8575(6) 0.7301(6) 0.3432(6) 0.116(5) Uani 1 1 d . . . N12 N 0.8575(6) 0.8082(5) 0.3568(6) 0.107(4) Uani 1 1 d . . . N13 N 0.9400(7) 0.9065(7) 0.4592(5) 0.123(5) Uani 1 1 d . . . N14 N 0.9802(6) 1.0081(5) 0.5361(6) 0.160(7) Uiso 1 1 d G . . C42 C 1.0149(6) 1.0317(7) 0.5161(5) 0.188(11) Uiso 1 1 d G . . C43 C 1.0316(7) 1.0713(8) 0.5342(9) 0.251(16) Uiso 1 1 d G . . H43A H 1.0548 1.0872 0.5208 0.301 Uiso 1 1 calc R . . C44 C 1.0135(10) 1.0873(7) 0.5722(10) 0.52(5) Uiso 1 1 d G . . H44A H 1.0246 1.1138 0.5843 0.629 Uiso 1 1 calc R . . C45 C 0.9788(9) 1.0636(9) 0.5922(6) 0.32(2) Uiso 1 1 d G . . H45A H 0.9667 1.0743 0.6177 0.388 Uiso 1 1 calc R . . C46 C 0.9621(6) 1.0240(8) 0.5742(6) 0.193(11) Uiso 1 1 d G . . H46A H 0.9389 1.0082 0.5875 0.232 Uiso 1 1 calc R . . N15 N 0.7335(5) 0.7957(6) 0.2493(5) 0.102(4) Uani 1 1 d . . . N16 N 0.7053(5) 0.8228(4) 0.1628(4) 0.117(4) Uiso 1 1 d G . . C52 C 0.7517(4) 0.8210(5) 0.1553(5) 0.153(8) Uiso 1 1 d G . . H52A H 0.7711 0.8105 0.1765 0.183 Uiso 1 1 calc R . . C53 C 0.7690(5) 0.8348(6) 0.1162(6) 0.188(11) Uiso 1 1 d G . . H53A H 0.8001 0.8335 0.1112 0.226 Uiso 1 1 calc R . . C54 C 0.7400(7) 0.8505(6) 0.0846(4) 0.201(12) Uiso 1 1 d G . . H54A H 0.7517 0.8597 0.0584 0.241 Uiso 1 1 calc R . . C55 C 0.6937(7) 0.8523(6) 0.0920(4) 0.197(11) Uiso 1 1 d G . . H55A H 0.6743 0.8628 0.0709 0.236 Uiso 1 1 calc R . . C56 C 0.6763(4) 0.8385(5) 0.1311(5) 0.132(7) Uiso 1 1 d G . . N17 N 0.6200(6) 0.8198(5) 0.1823(6) 0.111(5) Uani 1 1 d . . . N18 N 0.6414(5) 0.7936(6) 0.2721(4) 0.102(4) Uani 1 1 d . . . C1 C 0.4394(7) 0.4681(7) 0.4890(7) 0.116(6) Uani 1 1 d . . . C2 C 0.3976(10) 0.4585(10) 0.4771(11) 0.184(12) Uani 1 1 d . . . H2A H 0.3863 0.4297 0.4826 0.221 Uiso 1 1 calc R . . C3 C 0.3708(10) 0.4882(13) 0.4578(12) 0.189(13) Uani 1 1 d . . . H3A H 0.3414 0.4800 0.4504 0.227 Uiso 1 1 calc R . . C4 C 0.3868(9) 0.5324(11) 0.4484(7) 0.149(9) Uani 1 1 d . . . H4A H 0.3683 0.5543 0.4360 0.178 Uiso 1 1 calc R . . C5 C 0.4298(9) 0.5406(8) 0.4583(8) 0.132(7) Uani 1 1 d . . . H5A H 0.4423 0.5684 0.4508 0.159 Uiso 1 1 calc R . . C6 C 0.5940(8) 0.5376(7) 0.5617(6) 0.113(6) Uani 1 1 d . . . H6A H 0.5706 0.5416 0.5811 0.136 Uiso 1 1 calc R . . C7 C 0.6393(8) 0.5424(6) 0.5745(6) 0.100(5) Uani 1 1 d . . . H7A H 0.6452 0.5489 0.6030 0.119 Uiso 1 1 calc R . . C8 C 0.6739(7) 0.5381(6) 0.5483(6) 0.093(5) Uani 1 1 d . . . C9 C 0.6632(8) 0.5263(6) 0.5065(6) 0.109(5) Uani 1 1 d . . . H9A H 0.6865 0.5220 0.4869 0.131 Uiso 1 1 calc R . . C10 C 0.6187(7) 0.5209(6) 0.4935(7) 0.110(6) Uani 1 1 d . . . H10A H 0.6125 0.5129 0.4654 0.132 Uiso 1 1 calc R . . C11 C 0.7193(6) 0.5474(5) 0.5611(7) 0.090(5) Uani 1 1 d . . . C12 C 0.7701(8) 0.5749(6) 0.6123(7) 0.106(7) Uani 1 1 d . . . C13 C 0.7973(8) 0.5457(6) 0.5488(8) 0.116(6) Uani 1 1 d . . . C14 C 0.8581(7) 0.5145(5) 0.4492(6) 0.101(5) Uani 1 1 d . . . H14A H 0.8515 0.5045 0.4217 0.121 Uiso 1 1 calc R . . C15 C 0.8231(6) 0.5176(6) 0.4783(7) 0.106(6) Uani 1 1 d . . . H15A H 0.7939 0.5089 0.4711 0.127 Uiso 1 1 calc R . . C16 C 0.8332(6) 0.5344(5) 0.5191(6) 0.090(5) Uani 1 1 d . . . C17 C 0.8774(6) 0.5454(5) 0.5279(6) 0.093(5) Uani 1 1 d . . . H17A H 0.8845 0.5565 0.5549 0.112 Uiso 1 1 calc R . . C18 C 0.9110(7) 0.5405(6) 0.4990(7) 0.105(5) Uani 1 1 d . . . H18A H 0.9406 0.5477 0.5063 0.126 Uiso 1 1 calc R . . C29 C 0.9488(6) 0.6244(7) 0.4176(7) 0.113(6) Uani 1 1 d . . . H29A H 0.9728 0.6182 0.4359 0.136 Uiso 1 1 calc R . . C30 C 0.9378(7) 0.6700(7) 0.4111(6) 0.117(6) Uani 1 1 d . . . H30A H 0.9536 0.6929 0.4250 0.141 Uiso 1 1 calc R . . C31 C 0.9020(7) 0.6801(7) 0.3827(6) 0.100(5) Uani 1 1 d . . . C32 C 0.8823(7) 0.6395(11) 0.3637(6) 0.139(8) Uani 1 1 d . . . H32A H 0.8586 0.6438 0.3446 0.167 Uiso 1 1 calc R . . C33 C 0.8950(8) 0.5969(7) 0.3712(6) 0.127(8) Uani 1 1 d . . . H33A H 0.8813 0.5729 0.3570 0.152 Uiso 1 1 calc R . . C34 C 0.8877(7) 0.7244(8) 0.3736(7) 0.102(5) Uani 1 1 d . . . C35 C 0.8905(8) 0.8004(9) 0.3858(8) 0.122(7) Uani 1 1 d . . . C36 C 0.8414(7) 0.7744(7) 0.3367(6) 0.102(5) Uani 1 1 d . . . C37 C 0.9055(8) 0.9145(7) 0.4339(7) 0.127(7) Uani 1 1 d . . . H37A H 0.8912 0.9426 0.4340 0.153 Uiso 1 1 calc R . . C38 C 0.8904(7) 0.8793(8) 0.4064(7) 0.115(6) Uani 1 1 d . . . H38A H 0.8686 0.8847 0.3856 0.138 Uiso 1 1 calc R . . C39 C 0.9088(6) 0.8377(7) 0.4116(6) 0.093(5) Uani 1 1 d . . . C40 C 0.9446(9) 0.8304(7) 0.4377(6) 0.119(7) Uani 1 1 d . . . H40A H 0.9585 0.8022 0.4398 0.143 Uiso 1 1 calc R . . C41 C 0.9581(7) 0.8642(10) 0.4591(8) 0.123(7) Uani 1 1 d . . . H41A H 0.9830 0.8595 0.4766 0.148 Uiso 1 1 calc R . . C47 C 0.7538(9) 0.8284(8) 0.2686(8) 0.123(7) Uani 1 1 d . . . H47A H 0.7437 0.8577 0.2635 0.147 Uiso 1 1 calc R . . C48 C 0.7904(8) 0.8224(7) 0.2971(7) 0.109(6) Uani 1 1 d . . . H48A H 0.8027 0.8474 0.3108 0.131 Uiso 1 1 calc R . . C49 C 0.8064(6) 0.7839(7) 0.3042(5) 0.087(5) Uani 1 1 d . . . C50 C 0.7858(8) 0.7466(7) 0.2806(7) 0.123(6) Uani 1 1 d . . . H50A H 0.7967 0.7172 0.2833 0.148 Uiso 1 1 calc R . . C51 C 0.7509(7) 0.7559(8) 0.2549(7) 0.119(6) Uani 1 1 d . . . H51A H 0.7381 0.7319 0.2399 0.143 Uiso 1 1 calc R . . C57 C 0.6317(9) 0.8349(8) 0.1417(7) 0.146(9) Uani 1 1 d . . . C58 C 0.5903(16) 0.8505(12) 0.1170(9) 0.222(17) Uani 1 1 d . . . H58A H 0.5951 0.8655 0.0913 0.267 Uiso 1 1 calc R . . C59 C 0.5459(13) 0.8442(18) 0.1299(16) 0.24(2) Uani 1 1 d . . . H59A H 0.5217 0.8516 0.1123 0.289 Uiso 1 1 calc R . . C60 C 0.5397(11) 0.8275(13) 0.1679(12) 0.196(14) Uani 1 1 d . . . H60A H 0.5103 0.8229 0.1778 0.235 Uiso 1 1 calc R . . C61 C 0.5779(11) 0.8160(7) 0.1949(8) 0.133(7) Uani 1 1 d . . . H61A H 0.5723 0.8054 0.2224 0.159 Uiso 1 1 calc R . . C62 C 0.6372(6) 0.8283(7) 0.3004(6) 0.100(5) Uani 1 1 d . . . H62A H 0.6492 0.8566 0.2938 0.120 Uiso 1 1 calc R . . C63 C 0.6149(6) 0.8218(7) 0.3394(6) 0.101(5) Uani 1 1 d . . . H63A H 0.6123 0.8453 0.3589 0.121 Uiso 1 1 calc R . . C64 C 0.5964(6) 0.7785(6) 0.3485(6) 0.087(5) Uani 1 1 d . . . C65 C 0.6033(7) 0.7449(7) 0.3198(7) 0.113(6) Uani 1 1 d . . . H65A H 0.5934 0.7158 0.3261 0.136 Uiso 1 1 calc R . . C66 C 0.6250(7) 0.7529(7) 0.2811(6) 0.111(6) Uani 1 1 d . . . H66A H 0.6279 0.7296 0.2613 0.134 Uiso 1 1 calc R . . C100 C 0.709(3) 0.6913(12) 0.3571(13) 0.45(5) Uani 1 1 d . . . H10B H 0.6924 0.6808 0.3330 0.679 Uiso 1 1 calc R . . H10C H 0.6948 0.6818 0.3830 0.679 Uiso 1 1 calc R . . H10D H 0.7395 0.6789 0.3561 0.679 Uiso 1 1 calc R . . C101 C 0.7362(8) 0.7643(10) 0.3894(7) 0.134(8) Uani 1 1 d . . . C102 C 0.7350(7) 0.8155(9) 0.3874(8) 0.125(6) Uani 1 1 d . . . H10E H 0.7203 0.8321 0.3664 0.150 Uiso 1 1 calc R . . C103 C 0.7594(10) 0.8347(9) 0.4221(10) 0.146(8) Uani 1 1 d . . . H10G H 0.7564 0.8658 0.4262 0.176 Uiso 1 1 calc R . . C104 C 0.7860(9) 0.8125(11) 0.4492(8) 0.129(8) Uani 1 1 d . . . C105 C 0.7879(7) 0.7655(10) 0.4446(7) 0.123(7) Uani 1 1 d . . . H10H H 0.8069 0.7496 0.4629 0.148 Uiso 1 1 calc R . . C106 C 0.7647(9) 0.7418(9) 0.4159(8) 0.136(7) Uani 1 1 d . . . H10I H 0.7678 0.7106 0.4141 0.163 Uiso 1 1 calc R . . C107 C 0.8078(9) 0.8368(12) 0.4822(8) 0.156(9) Uani 1 1 d . . . C200 C 0.8805(8) 0.6601(9) 0.5113(9) 0.155(9) Uani 1 1 d . . . H20B H 0.9122 0.6570 0.5056 0.233 Uiso 1 1 calc R . . H20C H 0.8732 0.6453 0.5377 0.233 Uiso 1 1 calc R . . H20D H 0.8729 0.6917 0.5133 0.233 Uiso 1 1 calc R . . C201 C 0.8149(12) 0.6431(8) 0.4846(8) 0.125(8) Uani 1 1 d . . . C202 C 0.7903(12) 0.6235(10) 0.4549(12) 0.167(11) Uani 1 1 d . . . H20E H 0.8064 0.6091 0.4333 0.200 Uiso 1 1 calc R . . C203 C 0.7459(11) 0.6215(7) 0.4518(8) 0.139(7) Uani 1 1 d . . . H20F H 0.7323 0.6068 0.4290 0.167 Uiso 1 1 calc R . . C204 C 0.7184(11) 0.6428(8) 0.4851(9) 0.135(9) Uani 1 1 d . . . C205 C 0.7400(10) 0.6610(8) 0.5159(9) 0.138(8) Uani 1 1 d . . . H20H H 0.7249 0.6754 0.5381 0.165 Uiso 1 1 calc R . . C206 C 0.7878(10) 0.6585(10) 0.5148(10) 0.164(10) Uani 1 1 d . . . H20G H 0.8023 0.6693 0.5391 0.196 Uiso 1 1 calc R . . C207 C 0.6679(8) 0.6447(8) 0.4818(10) 0.150(11) Uani 1 1 d . . . O4 O 0.9085(11) 0.4696(11) 0.3214(11) 0.284(13) Uiso 1 1 d . . . O8 O 0.8524(12) 0.4900(12) 0.3450(11) 0.294(13) Uiso 1 1 d . . . O10 O 0.8828(11) 0.4233(13) 0.3693(11) 0.286(14) Uiso 1 1 d . . . O1 O 1.0888(5) 0.3153(6) 0.2619(5) 0.157(5) Uiso 1 1 d . . . O2 O 1.0657(6) 0.3385(6) 0.3188(6) 0.169(6) Uiso 1 1 d . . . O3 O 1.0813(6) 0.3815(7) 0.2730(6) 0.170(6) Uiso 1 1 d . . . O100 O 0.7122(7) 0.7452(8) 0.3561(6) 0.189(7) Uani 1 1 d . . . O101 O 0.8080(8) 0.8788(8) 0.4890(6) 0.203(9) Uani 1 1 d . . . O200 O 0.8568(7) 0.6412(5) 0.4797(6) 0.148(6) Uani 1 1 d . . . O201 O 0.6460(6) 0.6297(7) 0.4552(9) 0.215(11) 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 Pd1 0.0897(8) 0.0897(8) 0.1142(15) -0.0125(8) 0.0125(8) -0.0096(10) Pd2 0.0947(9) 0.0940(9) 0.1058(10) -0.0143(8) 0.0018(8) 0.0211(7) Pd3 0.1187(11) 0.1028(10) 0.0784(8) 0.0003(7) -0.0059(8) 0.0102(7) Pd4 0.1360(13) 0.1360(13) 0.1173(17) -0.0041(11) 0.0041(11) -0.0520(15) N1 0.096(11) 0.118(13) 0.137(14) -0.023(10) -0.010(10) 0.001(11) N2 0.084(10) 0.076(8) 0.144(15) -0.016(9) -0.005(10) -0.019(7) N3 0.142(15) 0.081(9) 0.100(12) 0.003(9) -0.024(12) 0.002(9) N4 0.070(10) 0.118(11) 0.119(14) -0.012(10) 0.012(9) 0.007(8) N5 0.098(11) 0.085(9) 0.115(12) -0.008(8) -0.023(11) -0.003(8) N6 0.085(11) 0.082(9) 0.127(13) -0.010(9) -0.006(9) 0.021(7) N9 0.104(11) 0.071(10) 0.140(13) -0.021(9) 0.009(10) 0.021(8) N10 0.112(12) 0.082(11) 0.125(13) 0.013(10) -0.015(9) 0.013(9) N11 0.111(12) 0.120(15) 0.116(13) 0.001(10) 0.008(11) 0.005(10) N12 0.129(13) 0.088(12) 0.103(12) 0.003(10) 0.005(11) 0.005(10) N13 0.127(14) 0.139(17) 0.102(12) 0.005(11) 0.009(11) -0.059(12) N15 0.123(11) 0.069(10) 0.116(11) -0.010(10) -0.007(9) 0.009(10) N17 0.104(13) 0.121(12) 0.107(14) 0.010(10) -0.032(10) 0.010(10) N18 0.145(13) 0.095(11) 0.066(9) -0.007(9) -0.018(8) 0.013(10) C1 0.096(14) 0.101(15) 0.150(19) -0.008(12) 0.004(12) -0.021(11) C2 0.11(2) 0.14(2) 0.31(4) 0.02(2) -0.02(2) -0.066(18) C3 0.12(2) 0.17(3) 0.28(4) 0.00(3) -0.06(2) -0.05(2) C4 0.107(19) 0.19(3) 0.15(2) 0.014(17) -0.029(15) 0.025(18) C5 0.113(19) 0.15(2) 0.138(18) -0.030(16) 0.005(14) 0.021(16) C6 0.14(2) 0.126(16) 0.073(13) 0.010(12) 0.031(12) -0.016(12) C7 0.105(15) 0.101(13) 0.093(13) -0.006(10) -0.011(14) -0.013(11) C8 0.075(14) 0.101(13) 0.101(15) -0.004(10) 0.011(12) 0.007(10) C9 0.133(19) 0.109(13) 0.085(14) -0.010(11) 0.014(12) -0.005(11) C10 0.090(14) 0.125(15) 0.116(15) -0.035(12) 0.040(14) -0.008(11) C11 0.086(15) 0.078(11) 0.107(15) -0.014(10) 0.035(12) 0.009(9) C12 0.128(19) 0.094(12) 0.096(16) 0.018(11) 0.052(16) 0.045(12) C13 0.14(2) 0.083(12) 0.123(18) 0.007(12) 0.013(16) 0.008(12) C14 0.098(14) 0.092(12) 0.112(14) -0.034(10) -0.026(13) 0.029(10) C15 0.085(12) 0.100(13) 0.132(17) -0.021(12) 0.024(13) 0.026(10) C16 0.077(13) 0.091(12) 0.104(15) -0.021(10) 0.011(11) 0.029(9) C17 0.078(12) 0.107(13) 0.096(13) -0.041(10) 0.004(11) 0.008(9) C18 0.120(16) 0.094(12) 0.101(14) -0.013(11) -0.030(14) 0.025(10) C29 0.088(12) 0.086(14) 0.165(19) -0.007(14) -0.005(12) 0.029(11) C30 0.127(16) 0.127(18) 0.097(14) -0.007(12) -0.019(12) -0.016(13) C31 0.108(14) 0.093(15) 0.100(13) -0.007(11) -0.026(12) 0.001(12) C32 0.093(14) 0.23(3) 0.093(14) 0.015(18) -0.020(11) 0.033(18) C33 0.142(18) 0.103(15) 0.136(16) -0.017(12) -0.063(15) 0.071(13) C34 0.095(13) 0.095(17) 0.115(15) -0.002(13) -0.034(12) 0.011(12) C35 0.098(15) 0.16(2) 0.106(16) 0.000(17) 0.028(13) -0.047(16) C36 0.138(16) 0.070(13) 0.097(14) -0.001(12) -0.008(12) 0.002(12) C37 0.17(2) 0.098(16) 0.117(16) 0.036(13) -0.065(16) -0.028(13) C38 0.122(15) 0.108(16) 0.116(16) 0.021(14) -0.001(12) -0.009(14) C39 0.089(12) 0.091(15) 0.098(13) 0.007(11) -0.019(11) -0.005(11) C40 0.17(2) 0.098(14) 0.092(13) -0.022(12) -0.021(14) -0.046(15) C41 0.110(15) 0.111(17) 0.15(2) 0.029(17) -0.010(13) -0.006(14) C47 0.15(2) 0.086(16) 0.129(18) 0.026(14) 0.032(16) 0.029(15) C48 0.125(15) 0.081(15) 0.121(16) 0.007(11) -0.012(13) 0.014(12) C49 0.091(12) 0.080(13) 0.089(12) 0.008(11) 0.007(10) 0.019(11) C50 0.152(19) 0.086(14) 0.131(16) -0.002(13) 0.015(15) 0.036(13) C51 0.105(14) 0.123(19) 0.128(16) 0.024(13) -0.052(13) -0.005(12) C57 0.21(3) 0.16(2) 0.069(14) -0.001(13) -0.022(15) -0.027(17) C58 0.31(5) 0.26(4) 0.099(19) 0.00(2) -0.11(3) 0.05(3) C59 0.12(3) 0.36(6) 0.24(5) -0.06(4) 0.01(3) 0.01(3) C60 0.13(2) 0.29(4) 0.17(3) 0.05(3) 0.00(2) 0.00(2) C61 0.15(2) 0.108(15) 0.137(18) -0.005(13) -0.030(19) 0.020(15) C62 0.094(12) 0.119(15) 0.087(13) 0.000(12) -0.011(10) 0.015(10) C63 0.107(13) 0.118(17) 0.078(13) -0.001(11) -0.010(11) 0.012(11) C64 0.112(13) 0.087(13) 0.063(12) -0.009(11) 0.011(10) 0.015(10) C65 0.146(16) 0.092(14) 0.100(15) 0.013(13) 0.023(13) -0.013(11) C66 0.145(17) 0.091(15) 0.098(16) 0.000(12) -0.006(13) 0.011(12) C100 1.03(17) 0.12(3) 0.20(4) -0.01(2) 0.02(6) -0.05(5) C101 0.142(19) 0.18(3) 0.083(15) -0.019(15) -0.011(14) 0.018(17) C102 0.102(15) 0.14(2) 0.133(19) 0.005(16) 0.016(13) 0.006(13) C103 0.18(2) 0.122(19) 0.14(2) -0.009(18) 0.019(19) -0.035(18) C104 0.15(2) 0.15(3) 0.094(16) 0.046(18) 0.015(14) 0.009(17) C105 0.122(16) 0.14(2) 0.104(17) 0.001(15) -0.017(13) -0.006(14) C106 0.16(2) 0.15(2) 0.103(16) 0.019(17) -0.003(16) 0.022(17) C107 0.16(2) 0.20(3) 0.100(19) -0.028(18) -0.011(15) -0.01(2) C200 0.112(17) 0.17(2) 0.18(2) -0.021(19) -0.025(18) 0.030(15) C201 0.12(2) 0.144(19) 0.107(17) -0.022(13) -0.033(19) 0.005(16) C202 0.12(2) 0.16(2) 0.22(3) 0.01(2) 0.01(2) 0.055(18) C203 0.16(2) 0.107(16) 0.15(2) -0.034(14) -0.005(18) 0.001(15) C204 0.21(3) 0.087(15) 0.112(18) -0.004(13) 0.00(2) -0.016(17) C205 0.14(2) 0.116(17) 0.15(2) -0.005(16) 0.035(18) 0.004(15) C206 0.13(2) 0.22(3) 0.15(2) 0.02(2) 0.019(18) 0.017(18) C207 0.075(16) 0.121(17) 0.26(4) -0.026(17) -0.023(16) 0.002(13) O100 0.203(18) 0.23(2) 0.134(14) 0.006(14) -0.003(13) 0.048(15) O101 0.30(3) 0.184(18) 0.129(14) -0.025(14) 0.015(15) -0.057(18) O200 0.094(12) 0.172(14) 0.178(16) -0.011(11) -0.034(11) 0.007(10) O201 0.110(13) 0.192(18) 0.34(3) -0.106(19) -0.048(16) 0.012(11) _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 Pd1 N2 2.022(13) 7_556 ? Pd1 N2 2.021(13) . ? Pd1 N1 2.039(16) . ? Pd1 N1 2.039(16) 7_556 ? Pd2 N8 1.974(11) . ? Pd2 N7 1.991(8) . ? Pd2 N9 2.013(14) . ? Pd2 N6 2.031(14) . ? Pd3 N16 1.973(11) . ? Pd3 N15 2.005(16) . ? Pd3 N17 2.017(15) . ? Pd3 N18 2.038(15) . ? Pd4 N14 1.938(15) 7_556 ? Pd4 N14 1.938(15) . ? Pd4 N13 2.092(17) . ? Pd4 N13 2.092(17) 7_556 ? N1 C5 1.35(3) . ? N1 C1 1.38(2) . ? N001 O10 1.10(4) . ? N001 O4 1.29(4) . ? N001 O8 1.37(4) . ? N2 C10 1.32(2) . ? N2 C6 1.35(2) . ? N002 O3 1.12(2) . ? N002 O1 1.17(2) . ? N002 O2 1.18(2) . ? N3 C12 1.32(2) . ? N3 C13 1.36(2) . ? N4 C11 1.35(2) . ? N4 C12 1.41(2) . ? N5 C11 1.31(2) . ? N5 C13 1.44(2) . ? N6 C14 1.35(2) . ? N6 C18 1.37(2) . ? N7 C19 1.3900 . ? N7 C23 1.3900 . ? C19 C20 1.3900 . ? C20 C21 1.3900 . ? C21 C22 1.3900 . ? C22 C23 1.3900 . ? C23 C24 1.423(13) . ? N8 C24 1.3900 . ? N8 C28 1.3900 . ? C24 C25 1.3900 . ? C25 C26 1.3900 . ? C26 C27 1.3900 . ? C27 C28 1.3900 . ? N9 C29 1.32(2) . ? N9 C33 1.35(2) . ? N10 C34 1.27(2) . ? N10 C35 1.43(3) . ? N11 C34 1.32(2) . ? N11 C36 1.41(2) . ? N12 C36 1.27(2) . ? N12 C35 1.35(3) . ? N13 C37 1.31(2) . ? N13 C41 1.36(3) . ? N14 C42 1.3900 . ? N14 C46 1.3900 . ? C42 C42 1.23(3) 7_556 ? C42 C43 1.3900 . ? C43 C44 1.3900 . ? C44 C45 1.3900 . ? C45 C46 1.3900 . ? N15 C47 1.29(3) . ? N15 C51 1.29(2) . ? N16 C52 1.3900 . ? N16 C56 1.3900 . ? C52 C53 1.3900 . ? C53 C54 1.3900 . ? C54 C55 1.3900 . ? C55 C56 1.3900 . ? C56 C57 1.36(3) . ? N17 C61 1.31(3) . ? N17 C57 1.39(2) . ? N18 C66 1.33(2) . ? N18 C62 1.36(2) . ? C1 C2 1.32(3) . ? C1 C1 1.38(4) 7_556 ? C2 C3 1.33(3) . ? C3 C4 1.42(3) . ? C4 C5 1.33(3) . ? C6 C7 1.40(3) . ? C7 C8 1.32(2) . ? C8 C9 1.39(2) . ? C8 C11 1.43(2) . ? C9 C10 1.39(2) . ? C12 C64 1.40(3) 7_556 ? C13 C16 1.45(2) . ? C14 C15 1.38(2) . ? C15 C16 1.40(2) . ? C16 C17 1.37(2) . ? C17 C18 1.35(2) . ? C29 C30 1.40(3) . ? C30 C31 1.41(2) . ? C31 C34 1.40(2) . ? C31 C32 1.46(3) . ? C32 C33 1.33(3) . ? C35 C39 1.47(3) . ? C36 C49 1.48(2) . ? C37 C38 1.42(3) . ? C38 C39 1.35(2) . ? C39 C40 1.35(2) . ? C40 C41 1.27(3) . ? C47 C48 1.41(3) . ? C48 C49 1.25(2) . ? C49 C50 1.46(3) . ? C50 C51 1.34(3) . ? C57 C58 1.52(4) . ? C58 C59 1.38(5) . ? C59 C60 1.30(5) . ? C60 C61 1.45(4) . ? C62 C63 1.40(2) . ? C63 C64 1.42(2) . ? C64 C65 1.35(2) . ? C64 C12 1.40(2) 7_556 ? C65 C66 1.39(2) . ? C100 O100 1.59(4) . ? C101 C106 1.36(3) . ? C101 O100 1.38(3) . ? C101 C102 1.51(3) . ? C102 C103 1.42(3) . ? C103 C104 1.33(3) . ? C104 C105 1.40(3) . ? C104 C107 1.41(4) . ? C105 C106 1.33(3) . ? C107 O101 1.26(3) . ? C107 C107 1.65(5) 7_556 ? C200 O200 1.33(3) . ? C201 O200 1.25(3) . ? C201 C202 1.31(4) . ? C201 C206 1.32(3) . ? C202 C203 1.32(3) . ? C203 C204 1.46(3) . ? C204 C205 1.27(3) . ? C204 C207 1.50(3) . ? C205 C206 1.41(3) . ? C207 O201 1.15(3) . ? C207 C207 1.49(5) 7_556 ? 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 Pd1 N2 85.3(8) 7_556 . ? N2 Pd1 N1 97.3(7) 7_556 . ? N2 Pd1 N1 177.0(7) . . ? N2 Pd1 N1 177.0(7) 7_556 7_556 ? N2 Pd1 N1 97.3(7) . 7_556 ? N1 Pd1 N1 80.1(12) . 7_556 ? N8 Pd2 N7 82.0(5) . . ? N8 Pd2 N9 95.4(6) . . ? N7 Pd2 N9 176.9(6) . . ? N8 Pd2 N6 178.2(6) . . ? N7 Pd2 N6 96.4(5) . . ? N9 Pd2 N6 86.3(5) . . ? N16 Pd3 N15 95.6(6) . . ? N16 Pd3 N17 81.1(7) . . ? N15 Pd3 N17 176.4(8) . . ? N16 Pd3 N18 175.2(6) . . ? N15 Pd3 N18 88.2(6) . . ? N17 Pd3 N18 94.9(7) . . ? N14 Pd4 N14 82.0(12) 7_556 . ? N14 Pd4 N13 94.8(7) 7_556 . ? N14 Pd4 N13 176.6(8) . . ? N14 Pd4 N13 176.6(8) 7_556 7_556 ? N14 Pd4 N13 94.8(7) . 7_556 ? N13 Pd4 N13 88.4(8) . 7_556 ? C5 N1 C1 120.5(17) . . ? C5 N1 Pd1 126.3(16) . . ? C1 N1 Pd1 113.1(15) . . ? O10 N001 O4 131(5) . . ? O10 N001 O8 137(5) . . ? O4 N001 O8 92(4) . . ? C10 N2 C6 119.8(16) . . ? C10 N2 Pd1 119.3(16) . . ? C6 N2 Pd1 120.9(15) . . ? O3 N002 O1 122(2) . . ? O3 N002 O2 119(2) . . ? O1 N002 O2 120(2) . . ? C12 N3 C13 119.3(18) . . ? C11 N4 C12 116.1(15) . . ? C11 N5 C13 116.0(16) . . ? C14 N6 C18 118.6(15) . . ? C14 N6 Pd2 118.7(14) . . ? C18 N6 Pd2 122.2(14) . . ? C19 N7 C23 120.0 . . ? C19 N7 Pd2 127.1(6) . . ? C23 N7 Pd2 112.6(6) . . ? N7 C19 C20 120.0 . . ? C19 C20 C21 120.0 . . ? C20 C21 C22 120.0 . . ? C23 C22 C21 120.0 . . ? C22 C23 N7 120.0 . . ? C22 C23 C24 123.5(10) . . ? N7 C23 C24 116.5(10) . . ? C24 N8 C28 120.0 . . ? C24 N8 Pd2 114.8(8) . . ? C28 N8 Pd2 125.2(8) . . ? C25 C24 N8 120.0 . . ? C25 C24 C23 126.3(11) . . ? N8 C24 C23 113.6(11) . . ? C24 C25 C26 120.0 . . ? C25 C26 C27 120.0 . . ? C28 C27 C26 120.0 . . ? C27 C28 N8 120.0 . . ? C29 N9 C33 119.3(16) . . ? C29 N9 Pd2 121.8(14) . . ? C33 N9 Pd2 118.8(14) . . ? C34 N10 C35 115.2(17) . . ? C34 N11 C36 116.9(17) . . ? C36 N12 C35 118.0(17) . . ? C37 N13 C41 118.0(18) . . ? C37 N13 Pd4 116.3(19) . . ? C41 N13 Pd4 125.4(19) . . ? C42 N14 C46 120.0 . . ? C42 N14 Pd4 110.4(14) . . ? C46 N14 Pd4 129.1(14) . . ? C42 C42 N14 117.7(4) 7_556 . ? C42 C42 C43 122.13(19) 7_556 . ? N14 C42 C43 120.0 . . ? C44 C43 C42 120.0 . . ? C45 C44 C43 120.0 . . ? C44 C45 C46 120.0 . . ? C45 C46 N14 120.0 . . ? C47 N15 C51 115.6(17) . . ? C47 N15 Pd3 120.9(16) . . ? C51 N15 Pd3 123.4(14) . . ? C52 N16 C56 120.0 . . ? C52 N16 Pd3 124.8(9) . . ? C56 N16 Pd3 115.2(9) . . ? N16 C52 C53 120.0 . . ? C52 C53 C54 120.0 . . ? C55 C54 C53 120.0 . . ? C54 C55 C56 120.0 . . ? C57 C56 C55 126.4(15) . . ? C57 C56 N16 113.4(15) . . ? C55 C56 N16 120.0 . . ? C61 N17 C57 122.7(19) . . ? C61 N17 Pd3 126.5(16) . . ? C57 N17 Pd3 110.7(17) . . ? C66 N18 C62 120.8(16) . . ? C66 N18 Pd3 122.0(14) . . ? C62 N18 Pd3 117.2(14) . . ? C2 C1 N1 118(2) . . ? C2 C1 C1 125.7(18) . 7_556 ? N1 C1 C1 116.8(11) . 7_556 ? C1 C2 C3 123(2) . . ? C2 C3 C4 120(2) . . ? C5 C4 C3 116(2) . . ? C4 C5 N1 123(2) . . ? N2 C6 C7 119.1(17) . . ? C8 C7 C6 123.4(17) . . ? C7 C8 C9 115.8(18) . . ? C7 C8 C11 122.4(19) . . ? C9 C8 C11 122(2) . . ? C10 C9 C8 121.4(18) . . ? N2 C10 C9 120.6(19) . . ? N5 C11 N4 125.5(17) . . ? N5 C11 C8 117.7(19) . . ? N4 C11 C8 116.8(17) . . ? N3 C12 C64 118(2) . 7_556 ? N3 C12 N4 122.3(19) . . ? C64 C12 N4 119.2(17) 7_556 . ? N3 C13 N5 120.7(17) . . ? N3 C13 C16 123(2) . . ? N5 C13 C16 116(2) . . ? N6 C14 C15 122.9(17) . . ? C14 C15 C16 117.9(17) . . ? C17 C16 C15 118.0(15) . . ? C17 C16 C13 121(2) . . ? C15 C16 C13 120.8(19) . . ? C18 C17 C16 122.4(16) . . ? C17 C18 N6 120.1(17) . . ? N9 C29 C30 125.8(18) . . ? C29 C30 C31 118.0(18) . . ? C34 C31 C30 123.4(19) . . ? C34 C31 C32 124(2) . . ? C30 C31 C32 112.4(17) . . ? C33 C32 C31 126.2(18) . . ? C32 C33 N9 118.3(19) . . ? N10 C34 N11 125.8(19) . . ? N10 C34 C31 116.3(19) . . ? N11 C34 C31 118(2) . . ? N12 C35 N10 121.8(18) . . ? N12 C35 C39 121(2) . . ? N10 C35 C39 117(2) . . ? N12 C36 N11 122.0(18) . . ? N12 C36 C49 117.0(18) . . ? N11 C36 C49 120.9(19) . . ? N13 C37 C38 118(2) . . ? C39 C38 C37 117.7(19) . . ? C38 C39 C40 122.1(19) . . ? C38 C39 C35 118(2) . . ? C40 C39 C35 120(2) . . ? C41 C40 C39 116(2) . . ? C40 C41 N13 127(2) . . ? N15 C47 C48 124.0(17) . . ? C49 C48 C47 121.1(19) . . ? C48 C49 C50 115.9(18) . . ? C48 C49 C36 124(2) . . ? C50 C49 C36 119.9(19) . . ? C51 C50 C49 118.2(17) . . ? N15 C51 C50 125(2) . . ? C56 C57 N17 119(2) . . ? C56 C57 C58 129(3) . . ? N17 C57 C58 111(2) . . ? C59 C58 C57 125(4) . . ? C60 C59 C58 117(4) . . ? C59 C60 C61 121(3) . . ? N17 C61 C60 123(2) . . ? N18 C62 C63 120.4(18) . . ? C62 C63 C64 118.8(17) . . ? C65 C64 C12 121.4(19) . 7_556 ? C65 C64 C63 117.8(17) . . ? C12 C64 C63 120.6(18) 7_556 . ? C64 C65 C66 121.7(18) . . ? N18 C66 C65 120.4(18) . . ? C106 C101 O100 125(3) . . ? C106 C101 C102 122(2) . . ? O100 C101 C102 111(2) . . ? C103 C102 C101 111(2) . . ? C104 C103 C102 126(3) . . ? C103 C104 C105 117(3) . . ? C103 C104 C107 119(3) . . ? C105 C104 C107 124(3) . . ? C106 C105 C104 125(2) . . ? C105 C106 C101 118(2) . . ? O101 C107 C104 129(3) . . ? O101 C107 C107 113(2) . 7_556 ? C104 C107 C107 118(3) . 7_556 ? O200 C201 C202 116(3) . . ? O200 C201 C206 135(3) . . ? C202 C201 C206 109(3) . . ? C201 C202 C203 128(3) . . ? C202 C203 C204 119(3) . . ? C205 C204 C203 116(3) . . ? C205 C204 C207 122(3) . . ? C203 C204 C207 121(3) . . ? C204 C205 C206 117(3) . . ? C201 C206 C205 130(3) . . ? O201 C207 C207 118(2) . 7_556 ? O201 C207 C204 127(3) . . ? C207 C207 C204 115(3) 7_556 . ? C101 O100 C100 115(3) . . ? C201 O200 C200 114(2) . . ? _diffrn_measured_fraction_theta_max 0.999 _diffrn_reflns_theta_full 19.78 _diffrn_measured_fraction_theta_full 0.999 _refine_diff_density_max 1.000 _refine_diff_density_min -0.655 _refine_diff_density_rms 0.168