#------------------------------------------------------------------------------ #$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/1100758.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_1100758 _chemical_formula_moiety 'C104 H145 N8 O10 Fe3, 2.5(C2H3N)' _chemical_formula_sum 'C109 H152.5 Fe3 N10.5 O10' _[local]_cod_chemical_formula_sum_orig 'C109 H152.50 Fe3 N10.50 O10' _chemical_formula_weight 1937.46 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _[local]_cod_cif_authors_sg_H-M P2(1)/c 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' 'Fe' 'Fe' 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic 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 26.567(5) _cell_length_b 15.983(3) _cell_length_c 26.753(5) _cell_angle_alpha 90.00 _cell_angle_beta 104.552(3) _cell_angle_gamma 90.00 _cell_volume 10996(3) _cell_formula_units_Z 4 _cell_measurement_temperature 113(2) _cell_measurement_reflns_used 8333 _cell_measurement_theta_min 2.81 _cell_measurement_theta_max 23.35 _exptl_crystal_description block _exptl_crystal_colour purple _exptl_crystal_size_max 0.58 _exptl_crystal_size_mid 0.30 _exptl_crystal_size_min 0.16 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.170 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 4152 _exptl_absorpt_coefficient_mu 0.449 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.7806 _exptl_absorpt_correction_T_max 0.9316 _exptl_absorpt_process_details ; Blessing, R. Acta Cryst. (1995) A51 33-38 Sheldrick, G. SADABS (Version 2.10) Bruker/Siemens area detector absorption and other corrections, University of Gottingen, Germany 2003. ; _diffrn_ambient_temperature 113(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 130850 _diffrn_reflns_av_R_equivalents 0.0498 _diffrn_reflns_av_sigmaI/netI 0.0426 _diffrn_reflns_limit_h_min -35 _diffrn_reflns_limit_h_max 34 _diffrn_reflns_limit_k_min -21 _diffrn_reflns_limit_k_max 21 _diffrn_reflns_limit_l_min -35 _diffrn_reflns_limit_l_max 35 _diffrn_reflns_theta_min 2.80 _diffrn_reflns_theta_max 28.45 _reflns_number_total 27591 _reflns_number_gt 20240 _reflns_threshold_expression >2sigma(I) _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^)+(0.0595P)^2^+7.3751P] 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 27591 _refine_ls_number_parameters 1246 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0715 _refine_ls_R_factor_gt 0.0439 _refine_ls_wR_factor_ref 0.1267 _refine_ls_wR_factor_gt 0.1126 _refine_ls_goodness_of_fit_ref 1.023 _refine_ls_restrained_S_all 1.023 _refine_ls_shift/su_max 0.002 _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 Fe1 Fe 0.253826(8) -0.104428(13) 0.381267(8) 0.02017(5) Uani 1 1 d . . . Fe2 Fe 0.295893(8) 0.192627(13) 0.251927(7) 0.01848(4) Uani 1 1 d . . . Fe3 Fe 0.257387(8) 0.239892(13) 0.477492(7) 0.01822(4) Uani 1 1 d . . . N1 N 0.25692(5) -0.19799(8) 0.32457(5) 0.0227(3) Uani 1 1 d . . . N2 N 0.33460(5) -0.13217(8) 0.40569(5) 0.0235(3) Uani 1 1 d . . . N3 N 0.31611(5) 0.13673(8) 0.18770(4) 0.0196(3) Uani 1 1 d . . . N4 N 0.37715(5) 0.18399(8) 0.28873(4) 0.0222(3) Uani 1 1 d . . . N5 N 0.17497(5) 0.23585(8) 0.45817(4) 0.0222(3) Uani 1 1 d . . . N6 N 0.25231(5) 0.22283(8) 0.55395(4) 0.0196(3) Uani 1 1 d . . . N7 N 0.27555(5) 0.19736(7) 0.32337(4) 0.0204(3) Uani 1 1 d . . . N8 N 0.26106(5) 0.21375(8) 0.40130(4) 0.0204(3) Uani 1 1 d . . . O1 O 0.18087(4) -0.10281(7) 0.35272(4) 0.0260(2) Uani 1 1 d . . . O2 O 0.24700(4) -0.17240(6) 0.43788(4) 0.0227(2) Uani 1 1 d . . . O3 O 0.22847(4) 0.20703(7) 0.20744(4) 0.0226(2) Uani 1 1 d . . . O4 O 0.30875(4) 0.30941(6) 0.24965(4) 0.0223(2) Uani 1 1 d . . . O5 O 0.25020(4) 0.35702(6) 0.46706(4) 0.0213(2) Uani 1 1 d . . . O6 O 0.33053(4) 0.24325(7) 0.50281(4) 0.0234(2) Uani 1 1 d . . . O7 O 0.26907(4) -0.02574(6) 0.32503(4) 0.0248(2) Uani 1 1 d . . . O8 O 0.28706(4) 0.06512(6) 0.26939(4) 0.0225(2) Uani 1 1 d . . . O9 O 0.25900(4) -0.00520(6) 0.42880(4) 0.0259(2) Uani 1 1 d . . . O10 O 0.25470(4) 0.10820(6) 0.47449(4) 0.0238(2) Uani 1 1 d . . . C1 C 0.21708(6) -0.22326(9) 0.29005(6) 0.0247(3) Uani 1 1 d . . . H1A H 0.2237 -0.2634 0.2663 0.030 Uiso 1 1 calc R . . C2 C 0.16365(6) -0.19839(9) 0.28280(6) 0.0244(3) Uani 1 1 d . . . C3 C 0.14743(6) -0.13844(10) 0.31430(6) 0.0241(3) Uani 1 1 d . . . C4 C 0.09369(6) -0.11702(10) 0.30293(6) 0.0265(3) Uani 1 1 d . . . C5 C 0.06089(6) -0.15314(11) 0.25999(6) 0.0296(4) Uani 1 1 d . . . H5A H 0.0252 -0.1377 0.2520 0.036 Uiso 1 1 calc R . . C6 C 0.07641(6) -0.21093(10) 0.22731(6) 0.0282(4) Uani 1 1 d . . . C7 C 0.12796(6) -0.23308(10) 0.24001(6) 0.0271(4) Uani 1 1 d . . . H7A H 0.1398 -0.2730 0.2193 0.033 Uiso 1 1 calc R . . C8 C 0.07420(6) -0.05530(11) 0.33754(6) 0.0320(4) Uani 1 1 d . . . C9 C 0.10044(8) 0.02988(12) 0.33767(8) 0.0448(5) Uani 1 1 d . . . H9A H 0.0877 0.0684 0.3602 0.067 Uiso 1 1 calc R . . H9B H 0.0922 0.0524 0.3025 0.067 Uiso 1 1 calc R . . H9C H 0.1382 0.0234 0.3504 0.067 Uiso 1 1 calc R . . C10 C 0.08565(8) -0.09024(14) 0.39271(7) 0.0455(5) Uani 1 1 d . . . H10A H 0.1233 -0.0969 0.4063 0.068 Uiso 1 1 calc R . . H10B H 0.0686 -0.1447 0.3923 0.068 Uiso 1 1 calc R . . H10C H 0.0724 -0.0514 0.4147 0.068 Uiso 1 1 calc R . . C11 C 0.01515(7) -0.04097(13) 0.31957(7) 0.0419(5) Uani 1 1 d . . . H11A H 0.0043 -0.0029 0.3436 0.063 Uiso 1 1 calc R . . H11B H -0.0030 -0.0946 0.3187 0.063 Uiso 1 1 calc R . . H11C H 0.0065 -0.0163 0.2849 0.063 Uiso 1 1 calc R . . C12 C 0.03718(6) -0.24426(11) 0.17927(6) 0.0326(4) Uani 1 1 d . . . C13 C 0.05970(8) -0.31332(13) 0.15202(7) 0.0451(5) Uani 1 1 d . . . H13A H 0.0716 -0.3596 0.1761 0.068 Uiso 1 1 calc R . . H13B H 0.0891 -0.2912 0.1401 0.068 Uiso 1 1 calc R . . H13C H 0.0328 -0.3335 0.1223 0.068 Uiso 1 1 calc R . . C14 C 0.02153(8) -0.17239(13) 0.14084(7) 0.0451(5) Uani 1 1 d . . . H14A H -0.0046 -0.1921 0.1104 0.068 Uiso 1 1 calc R . . H14B H 0.0522 -0.1524 0.1303 0.068 Uiso 1 1 calc R . . H14C H 0.0070 -0.1266 0.1571 0.068 Uiso 1 1 calc R . . C15 C -0.01100(7) -0.27777(14) 0.19363(7) 0.0457(5) Uani 1 1 d . . . H15A H -0.0360 -0.2979 0.1625 0.068 Uiso 1 1 calc R . . H15B H -0.0269 -0.2330 0.2094 0.068 Uiso 1 1 calc R . . H15C H -0.0011 -0.3240 0.2182 0.068 Uiso 1 1 calc R . . C16 C 0.30743(6) -0.22965(10) 0.32003(6) 0.0279(4) Uani 1 1 d . . . H16A H 0.3022 -0.2641 0.2884 0.033 Uiso 1 1 calc R . . H16B H 0.3225 -0.2660 0.3500 0.033 Uiso 1 1 calc R . . C17 C 0.34536(6) -0.15935(10) 0.31773(6) 0.0278(4) Uani 1 1 d . . . H17A H 0.3274 -0.1169 0.2925 0.033 Uiso 1 1 calc R . . H17B H 0.3745 -0.1823 0.3050 0.033 Uiso 1 1 calc R . . C18 C 0.36758(6) -0.11639(10) 0.37016(6) 0.0274(4) Uani 1 1 d . . . H18A H 0.4031 -0.1377 0.3856 0.033 Uiso 1 1 calc R . . H18B H 0.3700 -0.0554 0.3649 0.033 Uiso 1 1 calc R . . C19 C 0.35651(6) -0.16886(10) 0.44831(6) 0.0258(3) Uani 1 1 d . . . H19A H 0.3927 -0.1795 0.4542 0.031 Uiso 1 1 calc R . . C20 C 0.33233(6) -0.19570(10) 0.48821(5) 0.0244(3) Uani 1 1 d . . . C21 C 0.36562(6) -0.22604(10) 0.53431(6) 0.0288(4) Uani 1 1 d . . . H21A H 0.4019 -0.2298 0.5370 0.035 Uiso 1 1 calc R . . C22 C 0.34681(7) -0.25018(10) 0.57528(6) 0.0308(4) Uani 1 1 d . . . C23 C 0.29308(7) -0.24271(10) 0.56949(6) 0.0302(4) Uani 1 1 d . . . H23A H 0.2797 -0.2584 0.5979 0.036 Uiso 1 1 calc R . . C24 C 0.25826(6) -0.21414(10) 0.52547(6) 0.0254(3) Uani 1 1 d . . . C25 C 0.27836(6) -0.19255(9) 0.48229(5) 0.0228(3) Uani 1 1 d . . . C26 C 0.38176(7) -0.28198(13) 0.62611(6) 0.0405(5) Uani 1 1 d . . . C27 C 0.36566(10) -0.37132(14) 0.63664(8) 0.0578(6) Uani 1 1 d . . . H27A H 0.3692 -0.4082 0.6085 0.087 Uiso 1 1 calc R . . H27B H 0.3294 -0.3712 0.6389 0.087 Uiso 1 1 calc R . . H27C H 0.3881 -0.3915 0.6693 0.087 Uiso 1 1 calc R . . C28 C 0.37565(9) -0.22527(15) 0.67049(7) 0.0542(6) Uani 1 1 d . . . H28A H 0.3980 -0.2457 0.7031 0.081 Uiso 1 1 calc R . . H28B H 0.3393 -0.2259 0.6725 0.081 Uiso 1 1 calc R . . H28C H 0.3857 -0.1680 0.6642 0.081 Uiso 1 1 calc R . . C29 C 0.43879(8) -0.28303(17) 0.62447(8) 0.0594(7) Uani 1 1 d . . . H29A H 0.4429 -0.3192 0.5962 0.089 Uiso 1 1 calc R . . H29B H 0.4601 -0.3044 0.6573 0.089 Uiso 1 1 calc R . . H29C H 0.4499 -0.2261 0.6188 0.089 Uiso 1 1 calc R . . C30 C 0.20061(6) -0.20157(11) 0.52257(6) 0.0321(4) Uani 1 1 d . . . C31 C 0.18674(7) -0.23131(15) 0.57204(7) 0.0475(5) Uani 1 1 d . . . H31A H 0.1966 -0.2902 0.5783 0.071 Uiso 1 1 calc R . . H31B H 0.1492 -0.2254 0.5680 0.071 Uiso 1 1 calc R . . H31C H 0.2055 -0.1974 0.6013 0.071 Uiso 1 1 calc R . . C32 C 0.16689(7) -0.25180(12) 0.47740(7) 0.0376(4) Uani 1 1 d . . . H32A H 0.1717 -0.2299 0.4447 0.056 Uiso 1 1 calc R . . H32B H 0.1302 -0.2468 0.4778 0.056 Uiso 1 1 calc R . . H32C H 0.1772 -0.3108 0.4809 0.056 Uiso 1 1 calc R . . C33 C 0.18854(7) -0.10743(12) 0.51589(7) 0.0373(4) Uani 1 1 d . . . H33A H 0.2088 -0.0770 0.5461 0.056 Uiso 1 1 calc R . . H33B H 0.1514 -0.0982 0.5126 0.056 Uiso 1 1 calc R . . H33C H 0.1977 -0.0871 0.4848 0.056 Uiso 1 1 calc R . . C34 C 0.28205(6) 0.10567(9) 0.14947(5) 0.0210(3) Uani 1 1 d . . . H34A H 0.2952 0.0741 0.1254 0.025 Uiso 1 1 calc R . . C35 C 0.22640(6) 0.11291(9) 0.13864(5) 0.0210(3) Uani 1 1 d . . . C36 C 0.20128(6) 0.16351(9) 0.16849(5) 0.0209(3) Uani 1 1 d . . . C37 C 0.14589(6) 0.16819(10) 0.15455(6) 0.0249(3) Uani 1 1 d . . . C38 C 0.11962(6) 0.12173(10) 0.11282(6) 0.0270(4) Uani 1 1 d . . . H38A H 0.0827 0.1243 0.1037 0.032 Uiso 1 1 calc R . . C39 C 0.14354(6) 0.07058(10) 0.08260(5) 0.0255(3) Uani 1 1 d . . . C40 C 0.19684(6) 0.06807(9) 0.09600(5) 0.0231(3) Uani 1 1 d . . . H40A H 0.2143 0.0352 0.0760 0.028 Uiso 1 1 calc R . . C41 C 0.11729(6) 0.22425(12) 0.18512(6) 0.0329(4) Uani 1 1 d . . . C42 C 0.13095(7) 0.31558(11) 0.17810(7) 0.0389(4) Uani 1 1 d . . . H42A H 0.1151 0.3513 0.1997 0.058 Uiso 1 1 calc R . . H42B H 0.1177 0.3315 0.1418 0.058 Uiso 1 1 calc R . . H42C H 0.1688 0.3225 0.1883 0.058 Uiso 1 1 calc R . . C43 C 0.05822(7) 0.21542(14) 0.16593(8) 0.0485(5) Uani 1 1 d . . . H43A H 0.0483 0.1572 0.1698 0.073 Uiso 1 1 calc R . . H43B H 0.0472 0.2315 0.1295 0.073 Uiso 1 1 calc R . . H43C H 0.0413 0.2519 0.1863 0.073 Uiso 1 1 calc R . . C44 C 0.13224(8) 0.20077(15) 0.24242(7) 0.0491(5) Uani 1 1 d . . . H44A H 0.1694 0.2110 0.2568 0.074 Uiso 1 1 calc R . . H44B H 0.1247 0.1414 0.2462 0.074 Uiso 1 1 calc R . . H44C H 0.1121 0.2348 0.2610 0.074 Uiso 1 1 calc R . . C45 C 0.10958(6) 0.02008(11) 0.03825(6) 0.0310(4) Uani 1 1 d . . . C46 C 0.07886(7) -0.04489(13) 0.06095(7) 0.0451(5) Uani 1 1 d . . . H46A H 0.0564 -0.0771 0.0329 0.068 Uiso 1 1 calc R . . H46B H 0.0574 -0.0162 0.0806 0.068 Uiso 1 1 calc R . . H46C H 0.1031 -0.0828 0.0839 0.068 Uiso 1 1 calc R . . C47 C 0.14227(7) -0.02630(11) 0.00798(6) 0.0345(4) Uani 1 1 d . . . H47A H 0.1632 0.0140 -0.0058 0.052 Uiso 1 1 calc R . . H47B H 0.1194 -0.0569 -0.0206 0.052 Uiso 1 1 calc R . . H47C H 0.1654 -0.0658 0.0308 0.052 Uiso 1 1 calc R . . C48 C 0.07174(7) 0.07836(14) 0.00162(7) 0.0423(5) Uani 1 1 d . . . H48A H 0.0913 0.1224 -0.0107 0.063 Uiso 1 1 calc R . . H48B H 0.0480 0.1037 0.0200 0.063 Uiso 1 1 calc R . . H48C H 0.0517 0.0462 -0.0279 0.063 Uiso 1 1 calc R . . C49 C 0.37065(6) 0.11653(10) 0.19140(5) 0.0246(3) Uani 1 1 d . . . H49A H 0.3911 0.1689 0.1948 0.030 Uiso 1 1 calc R . . H49B H 0.3735 0.0880 0.1594 0.030 Uiso 1 1 calc R . . C50 C 0.39301(6) 0.06012(10) 0.23769(6) 0.0274(4) Uani 1 1 d . . . H50A H 0.4260 0.0359 0.2336 0.033 Uiso 1 1 calc R . . H50B H 0.3685 0.0132 0.2371 0.033 Uiso 1 1 calc R . . C51 C 0.40357(6) 0.10256(10) 0.29081(6) 0.0266(4) Uani 1 1 d . . . H51A H 0.3916 0.0653 0.3151 0.032 Uiso 1 1 calc R . . H51B H 0.4415 0.1108 0.3042 0.032 Uiso 1 1 calc R . . C52 C 0.40437(6) 0.24580(10) 0.31174(5) 0.0234(3) Uani 1 1 d . . . H52A H 0.4386 0.2330 0.3312 0.028 Uiso 1 1 calc R . . C53 C 0.38875(6) 0.33253(10) 0.31132(5) 0.0231(3) Uani 1 1 d . . . C54 C 0.42481(6) 0.38930(10) 0.34056(6) 0.0269(4) Uani 1 1 d . . . H54A H 0.4566 0.3687 0.3617 0.032 Uiso 1 1 calc R . . C55 C 0.41517(6) 0.47397(10) 0.33940(6) 0.0290(4) Uani 1 1 d . . . C56 C 0.36777(6) 0.50104(10) 0.30762(6) 0.0282(3) Uani 1 1 d . . . H56A H 0.3606 0.5593 0.3065 0.034 Uiso 1 1 calc R . . C57 C 0.33058(6) 0.44851(10) 0.27769(5) 0.0247(3) Uani 1 1 d . . . C58 C 0.34165(6) 0.36155(9) 0.27904(5) 0.0218(3) Uani 1 1 d . . . C59 C 0.45562(7) 0.53591(11) 0.37059(7) 0.0359(4) Uani 1 1 d . . . C60 C 0.43250(10) 0.61893(15) 0.37729(11) 0.0722(8) Uani 1 1 d . . . H60A H 0.4590 0.6545 0.3994 0.108 Uiso 1 1 calc R . . H60B H 0.4035 0.6112 0.3934 0.108 Uiso 1 1 calc R . . H60C H 0.4197 0.6456 0.3435 0.108 Uiso 1 1 calc R . . C61 C 0.47765(10) 0.50131(16) 0.42591(8) 0.0639(7) Uani 1 1 d . . . H61A H 0.5021 0.5419 0.4463 0.096 Uiso 1 1 calc R . . H61B H 0.4958 0.4484 0.4241 0.096 Uiso 1 1 calc R . . H61C H 0.4490 0.4918 0.4423 0.096 Uiso 1 1 calc R . . C62 C 0.50045(9) 0.54385(16) 0.34556(9) 0.0637(6) Uani 1 1 d . . . H62A H 0.4876 0.5652 0.3103 0.095 Uiso 1 1 calc R . . H62B H 0.5164 0.4888 0.3445 0.095 Uiso 1 1 calc R . . H62C H 0.5264 0.5826 0.3656 0.095 Uiso 1 1 calc R . . C63 C 0.27858(7) 0.48133(10) 0.24482(6) 0.0297(4) Uani 1 1 d . . . C64 C 0.27429(8) 0.57641(11) 0.24833(7) 0.0414(5) Uani 1 1 d . . . H64A H 0.2765 0.5925 0.2842 0.062 Uiso 1 1 calc R . . H64B H 0.2409 0.5949 0.2262 0.062 Uiso 1 1 calc R . . H64C H 0.3027 0.6028 0.2368 0.062 Uiso 1 1 calc R . . C65 C 0.27219(8) 0.45950(11) 0.18758(6) 0.0382(4) Uani 1 1 d . . . H65A H 0.3016 0.4821 0.1760 0.057 Uiso 1 1 calc R . . H65B H 0.2398 0.4839 0.1669 0.057 Uiso 1 1 calc R . . H65C H 0.2711 0.3986 0.1833 0.057 Uiso 1 1 calc R . . C66 C 0.23408(7) 0.44361(11) 0.26421(7) 0.0345(4) Uani 1 1 d . . . H66A H 0.2351 0.3825 0.2617 0.052 Uiso 1 1 calc R . . H66B H 0.2008 0.4644 0.2431 0.052 Uiso 1 1 calc R . . H66C H 0.2379 0.4598 0.3003 0.052 Uiso 1 1 calc R . . C67 C 0.14714(6) 0.29232(10) 0.43014(6) 0.0253(3) Uani 1 1 d . . . H67A H 0.1110 0.2810 0.4186 0.030 Uiso 1 1 calc R . . C68 C 0.16451(6) 0.37115(10) 0.41409(5) 0.0245(3) Uani 1 1 d . . . C69 C 0.21536(6) 0.40173(9) 0.43431(5) 0.0219(3) Uani 1 1 d . . . C70 C 0.22810(6) 0.48379(10) 0.42053(5) 0.0244(3) Uani 1 1 d . . . C71 C 0.18900(6) 0.52951(10) 0.38807(6) 0.0283(4) Uani 1 1 d . . . H71A H 0.1974 0.5839 0.3783 0.034 Uiso 1 1 calc R . . C77 C 0.28815(7) 0.60666(11) 0.42032(8) 0.0391(4) Uani 1 1 d . . . H77A H 0.2831 0.6025 0.3828 0.059 Uiso 1 1 calc R . . H77B H 0.3231 0.6283 0.4360 0.059 Uiso 1 1 calc R . . H77C H 0.2621 0.6446 0.4280 0.059 Uiso 1 1 calc R . . C72 C 0.13813(6) 0.50126(10) 0.36865(6) 0.0295(4) Uani 1 1 d . . . C73 C 0.12682(6) 0.42206(11) 0.38191(6) 0.0288(4) Uani 1 1 d . . . H73A H 0.0926 0.4010 0.3690 0.035 Uiso 1 1 calc R . . C74 C 0.28220(6) 0.51989(10) 0.44243(6) 0.0270(3) Uani 1 1 d . . . C75 C 0.32373(6) 0.46286(11) 0.42965(7) 0.0343(4) Uani 1 1 d . . . H75A H 0.3217 0.4072 0.4444 0.051 Uiso 1 1 calc R . . H75B H 0.3583 0.4867 0.4443 0.051 Uiso 1 1 calc R . . H75C H 0.3178 0.4582 0.3921 0.051 Uiso 1 1 calc R . . C76 C 0.29237(7) 0.52857(12) 0.50158(6) 0.0355(4) Uani 1 1 d . . . H76A H 0.2660 0.5653 0.5098 0.053 Uiso 1 1 calc R . . H76B H 0.3270 0.5526 0.5156 0.053 Uiso 1 1 calc R . . H76C H 0.2906 0.4733 0.5169 0.053 Uiso 1 1 calc R . . C78 C 0.09831(7) 0.55849(11) 0.33310(6) 0.0338(4) Uani 1 1 d . . . C79 C 0.11098(8) 0.56095(13) 0.28048(7) 0.0436(5) Uani 1 1 d . . . H79A H 0.1081 0.5045 0.2658 0.065 Uiso 1 1 calc R . . H79B H 0.1465 0.5818 0.2846 0.065 Uiso 1 1 calc R . . H79C H 0.0865 0.5982 0.2573 0.065 Uiso 1 1 calc R . . C80 C 0.09986(8) 0.64694(12) 0.35539(7) 0.0432(5) Uani 1 1 d . . . H80A H 0.0740 0.6819 0.3321 0.065 Uiso 1 1 calc R . . H80B H 0.1346 0.6709 0.3591 0.065 Uiso 1 1 calc R . . H80C H 0.0921 0.6446 0.3893 0.065 Uiso 1 1 calc R . . C81 C 0.04298(7) 0.52514(13) 0.32530(7) 0.0429(5) Uani 1 1 d . . . H81A H 0.0185 0.5637 0.3032 0.064 Uiso 1 1 calc R . . H81B H 0.0346 0.5203 0.3588 0.064 Uiso 1 1 calc R . . H81C H 0.0403 0.4700 0.3089 0.064 Uiso 1 1 calc R . . C82 C 0.14779(6) 0.16472(10) 0.47447(6) 0.0268(4) Uani 1 1 d . . . H82A H 0.1512 0.1150 0.4535 0.032 Uiso 1 1 calc R . . H82B H 0.1103 0.1780 0.4681 0.032 Uiso 1 1 calc R . . C83 C 0.16981(6) 0.14444(10) 0.53185(6) 0.0278(4) Uani 1 1 d . . . H83A H 0.1406 0.1291 0.5469 0.033 Uiso 1 1 calc R . . H83B H 0.1927 0.0949 0.5347 0.033 Uiso 1 1 calc R . . C84 C 0.20052(6) 0.21516(10) 0.56389(5) 0.0235(3) Uani 1 1 d . . . H84A H 0.1814 0.2685 0.5551 0.028 Uiso 1 1 calc R . . H84B H 0.2043 0.2039 0.6010 0.028 Uiso 1 1 calc R . . C85 C 0.29180(6) 0.21023(9) 0.59195(5) 0.0201(3) Uani 1 1 d . . . H85A H 0.2849 0.2047 0.6249 0.024 Uiso 1 1 calc R . . C86 C 0.34569(6) 0.20346(9) 0.59062(5) 0.0204(3) Uani 1 1 d . . . C87 C 0.38085(6) 0.17674(10) 0.63604(5) 0.0234(3) Uani 1 1 d . . . H87A H 0.3692 0.1710 0.6667 0.028 Uiso 1 1 calc R . . C88 C 0.43171(6) 0.15868(10) 0.63740(5) 0.0246(3) Uani 1 1 d . . . C89 C 0.44731(6) 0.16881(10) 0.59152(5) 0.0240(3) Uani 1 1 d . . . H89A H 0.4823 0.1560 0.5919 0.029 Uiso 1 1 calc R . . C90 C 0.41481(6) 0.19633(10) 0.54557(5) 0.0231(3) Uani 1 1 d . . . C91 C 0.36269(6) 0.21522(9) 0.54493(5) 0.0206(3) Uani 1 1 d . . . C92 C 0.46945(6) 0.12850(12) 0.68720(6) 0.0342(4) Uani 1 1 d . . . C93 C 0.47777(8) 0.19949(16) 0.72666(7) 0.0540(6) Uani 1 1 d . . . H93A H 0.5010 0.1805 0.7592 0.081 Uiso 1 1 calc R . . H93B H 0.4443 0.2160 0.7327 0.081 Uiso 1 1 calc R . . H93C H 0.4934 0.2475 0.7134 0.081 Uiso 1 1 calc R . . C94 C 0.44686(8) 0.05276(15) 0.70889(8) 0.0540(6) Uani 1 1 d . . . H94A H 0.4426 0.0064 0.6842 0.081 Uiso 1 1 calc R . . H94B H 0.4130 0.0675 0.7147 0.081 Uiso 1 1 calc R . . H94C H 0.4706 0.0358 0.7416 0.081 Uiso 1 1 calc R . . C95 C 0.52204(7) 0.10483(15) 0.67911(7) 0.0490(5) Uani 1 1 d . . . H95A H 0.5455 0.0892 0.7123 0.074 Uiso 1 1 calc R . . H95B H 0.5366 0.1526 0.6646 0.074 Uiso 1 1 calc R . . H95C H 0.5180 0.0574 0.6552 0.074 Uiso 1 1 calc R . . C96 C 0.43442(6) 0.20300(12) 0.49626(6) 0.0312(4) Uani 1 1 d . . . C97 C 0.40303(7) 0.14335(14) 0.45494(6) 0.0434(5) Uani 1 1 d . . . H97A H 0.3663 0.1599 0.4461 0.065 Uiso 1 1 calc R . . H97B H 0.4063 0.0860 0.4684 0.065 Uiso 1 1 calc R . . H97C H 0.4164 0.1461 0.4240 0.065 Uiso 1 1 calc R . . C98 C 0.49172(6) 0.17880(14) 0.50582(6) 0.0413(5) Uani 1 1 d . . . H98A H 0.5027 0.1842 0.4736 0.062 Uiso 1 1 calc R . . H98B H 0.4964 0.1208 0.5179 0.062 Uiso 1 1 calc R . . H98C H 0.5128 0.2159 0.5320 0.062 Uiso 1 1 calc R . . C99 C 0.42909(7) 0.29262(14) 0.47608(7) 0.0449(5) Uani 1 1 d . . . H99A H 0.4491 0.3302 0.5027 0.067 Uiso 1 1 calc R . . H99B H 0.3924 0.3090 0.4674 0.067 Uiso 1 1 calc R . . H99C H 0.4424 0.2962 0.4451 0.067 Uiso 1 1 calc R . . C100 C 0.27024(5) 0.11969(9) 0.34323(5) 0.0185(3) Uani 1 1 d . . . C101 C 0.26145(5) 0.12986(9) 0.39130(5) 0.0187(3) Uani 1 1 d . . . C102 C 0.26971(6) 0.25133(9) 0.35955(5) 0.0205(3) Uani 1 1 d . . . H10D H 0.2715 0.3103 0.3560 0.025 Uiso 1 1 calc R . . C103 C 0.27557(5) 0.04755(9) 0.31151(5) 0.0196(3) Uani 1 1 d . . . C104 C 0.25775(6) 0.07261(9) 0.43317(5) 0.0209(3) Uani 1 1 d . . . N200 N 0.45078(11) -0.05645(17) 0.58035(13) 0.1067(9) Uani 1 1 d . . . C200 C 0.40759(11) -0.03774(15) 0.56993(11) 0.0682(7) Uani 1 1 d . . . C201 C 0.35315(10) -0.01489(14) 0.55909(9) 0.0625(7) Uani 1 1 d . . . H20A H 0.3331 -0.0621 0.5673 0.094 Uiso 1 1 calc R . . H20B H 0.3405 -0.0007 0.5224 0.094 Uiso 1 1 calc R . . H20C H 0.3491 0.0335 0.5802 0.094 Uiso 1 1 calc R . . N201 N 0.24457(9) -0.14720(17) 0.18254(8) 0.0777(7) Uani 1 1 d . . . C202 C 0.21592(9) -0.10151(15) 0.19256(7) 0.0490(5) Uani 1 1 d . . . C203 C 0.17891(8) -0.04485(12) 0.20585(7) 0.0425(5) Uani 1 1 d . . . H20D H 0.1455 -0.0735 0.2018 0.064 Uiso 1 1 calc R . . H20E H 0.1742 0.0040 0.1830 0.064 Uiso 1 1 calc R . . H20F H 0.1919 -0.0266 0.2418 0.064 Uiso 1 1 calc R . . N202 N 0.0664(3) 0.5113(4) 0.0695(3) 0.155(2) Uani 0.50 1 d P . . C205 C 0.0171(4) 0.3721(8) -0.0003(4) 0.251(6) Uani 0.50 1 d P . . H20G H -0.0162 0.3942 -0.0206 0.376 Uiso 0.50 1 calc PR . . H20H H 0.0108 0.3225 0.0188 0.376 Uiso 0.50 1 calc PR . . H20I H 0.0389 0.3567 -0.0235 0.376 Uiso 0.50 1 calc PR . . C204 C 0.0418(3) 0.4313(7) 0.0335(5) 0.194(4) Uani 0.50 1 d P . . 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 Fe1 0.02484(10) 0.01434(10) 0.02114(9) 0.00030(8) 0.00544(7) 0.00002(8) Fe2 0.02440(9) 0.01513(9) 0.01625(8) -0.00045(7) 0.00576(7) 0.00053(8) Fe3 0.02287(9) 0.01619(10) 0.01533(8) -0.00068(7) 0.00429(7) 0.00090(8) N1 0.0260(6) 0.0143(6) 0.0279(6) 0.0007(5) 0.0072(5) -0.0001(5) N2 0.0262(6) 0.0209(6) 0.0245(5) -0.0018(5) 0.0083(5) -0.0035(5) N3 0.0234(5) 0.0180(6) 0.0184(5) 0.0014(4) 0.0072(4) 0.0017(5) N4 0.0271(6) 0.0192(6) 0.0203(5) 0.0008(5) 0.0057(5) 0.0000(5) N5 0.0264(6) 0.0190(6) 0.0204(5) -0.0026(5) 0.0040(5) -0.0019(5) N6 0.0236(6) 0.0169(6) 0.0194(5) -0.0022(4) 0.0075(4) 0.0001(5) N7 0.0272(6) 0.0157(6) 0.0178(5) 0.0002(4) 0.0046(4) -0.0003(5) N8 0.0255(6) 0.0172(6) 0.0182(5) 0.0000(5) 0.0049(4) 0.0009(5) O1 0.0252(5) 0.0243(5) 0.0265(5) -0.0024(4) 0.0027(4) 0.0032(4) O2 0.0254(5) 0.0189(5) 0.0229(4) 0.0034(4) 0.0044(4) 0.0001(4) O3 0.0257(5) 0.0232(5) 0.0186(4) -0.0025(4) 0.0051(4) 0.0024(4) O4 0.0286(5) 0.0166(5) 0.0209(4) -0.0003(4) 0.0045(4) -0.0009(4) O5 0.0244(5) 0.0170(5) 0.0215(4) -0.0004(4) 0.0036(4) 0.0006(4) O6 0.0222(5) 0.0303(6) 0.0173(4) 0.0044(4) 0.0043(4) 0.0023(4) O7 0.0394(6) 0.0151(5) 0.0210(4) -0.0003(4) 0.0098(4) -0.0017(4) O8 0.0320(5) 0.0169(5) 0.0199(4) -0.0023(4) 0.0092(4) -0.0011(4) O9 0.0403(6) 0.0148(5) 0.0233(5) -0.0004(4) 0.0095(4) 0.0000(4) O10 0.0345(5) 0.0194(5) 0.0188(4) 0.0012(4) 0.0093(4) 0.0022(4) C1 0.0324(7) 0.0158(7) 0.0265(6) -0.0004(6) 0.0084(6) -0.0010(6) C2 0.0269(7) 0.0189(7) 0.0272(7) 0.0036(6) 0.0061(6) -0.0022(6) C3 0.0261(7) 0.0203(7) 0.0262(6) 0.0053(6) 0.0073(6) -0.0002(6) C4 0.0282(7) 0.0245(8) 0.0264(7) 0.0052(6) 0.0061(6) 0.0008(6) C5 0.0247(7) 0.0317(9) 0.0315(7) 0.0076(7) 0.0051(6) 0.0007(7) C6 0.0305(8) 0.0258(8) 0.0274(7) 0.0040(6) 0.0057(6) -0.0049(6) C7 0.0309(8) 0.0222(8) 0.0279(7) 0.0009(6) 0.0070(6) -0.0039(6) C8 0.0285(8) 0.0352(9) 0.0317(7) 0.0012(7) 0.0065(6) 0.0075(7) C9 0.0423(10) 0.0325(10) 0.0589(11) -0.0060(9) 0.0114(9) 0.0097(8) C10 0.0459(10) 0.0617(13) 0.0310(8) 0.0047(8) 0.0135(7) 0.0190(9) C11 0.0311(8) 0.0531(12) 0.0404(9) -0.0030(9) 0.0068(7) 0.0128(8) C12 0.0302(8) 0.0359(9) 0.0284(7) 0.0044(7) 0.0013(6) -0.0060(7) C13 0.0454(10) 0.0496(12) 0.0332(9) -0.0096(8) -0.0035(8) -0.0029(9) C14 0.0473(11) 0.0481(12) 0.0343(9) 0.0069(8) -0.0003(8) -0.0025(9) C15 0.0396(9) 0.0575(12) 0.0371(9) -0.0002(9) 0.0044(8) -0.0194(9) C16 0.0267(7) 0.0211(7) 0.0362(7) -0.0048(6) 0.0085(6) 0.0013(6) C17 0.0287(7) 0.0276(8) 0.0290(7) -0.0047(6) 0.0108(6) -0.0013(6) C18 0.0269(7) 0.0287(8) 0.0275(7) -0.0008(6) 0.0084(6) -0.0050(6) C19 0.0248(7) 0.0234(8) 0.0287(7) -0.0031(6) 0.0059(6) 0.0007(6) C20 0.0289(7) 0.0194(7) 0.0237(6) 0.0005(6) 0.0043(6) 0.0020(6) C21 0.0295(8) 0.0276(8) 0.0274(7) 0.0007(6) 0.0037(6) 0.0054(7) C22 0.0389(9) 0.0266(8) 0.0243(7) 0.0035(6) 0.0031(6) 0.0060(7) C23 0.0416(8) 0.0256(8) 0.0243(7) 0.0041(6) 0.0099(6) 0.0003(7) C24 0.0300(7) 0.0199(7) 0.0264(7) 0.0013(6) 0.0075(6) -0.0007(6) C25 0.0302(7) 0.0133(7) 0.0239(6) 0.0004(5) 0.0052(6) 0.0005(6) C26 0.0460(10) 0.0479(11) 0.0244(7) 0.0079(7) 0.0032(7) 0.0138(9) C27 0.0805(15) 0.0500(12) 0.0386(10) 0.0189(9) 0.0067(10) 0.0183(11) C28 0.0611(13) 0.0672(14) 0.0278(8) -0.0018(9) -0.0010(9) 0.0141(11) C29 0.0466(11) 0.0927(17) 0.0335(9) 0.0164(11) -0.0005(8) 0.0234(12) C30 0.0300(8) 0.0381(9) 0.0300(7) 0.0052(7) 0.0107(6) -0.0018(7) C31 0.0406(9) 0.0714(14) 0.0343(8) 0.0111(9) 0.0166(7) -0.0019(10) C32 0.0330(8) 0.0440(10) 0.0356(8) 0.0076(8) 0.0079(7) -0.0091(8) C33 0.0352(8) 0.0415(10) 0.0365(8) -0.0018(8) 0.0116(7) 0.0089(8) C34 0.0270(7) 0.0181(7) 0.0194(6) 0.0000(5) 0.0088(5) 0.0003(6) C35 0.0255(7) 0.0189(7) 0.0193(6) 0.0017(5) 0.0069(5) 0.0001(6) C36 0.0253(7) 0.0197(7) 0.0188(6) 0.0020(5) 0.0076(5) 0.0000(6) C37 0.0261(7) 0.0244(8) 0.0264(6) 0.0012(6) 0.0106(5) -0.0006(6) C38 0.0212(7) 0.0300(8) 0.0305(7) 0.0023(6) 0.0077(6) -0.0023(6) C39 0.0295(7) 0.0240(8) 0.0230(6) 0.0009(6) 0.0064(6) -0.0051(6) C40 0.0291(7) 0.0210(7) 0.0204(6) -0.0005(6) 0.0087(5) -0.0012(6) C41 0.0275(7) 0.0388(9) 0.0352(7) -0.0062(7) 0.0131(6) 0.0025(7) C42 0.0339(8) 0.0342(9) 0.0488(9) -0.0114(8) 0.0105(7) 0.0072(7) C43 0.0301(8) 0.0589(13) 0.0611(11) -0.0194(10) 0.0199(8) 0.0003(9) C44 0.0477(9) 0.0708(14) 0.0376(8) -0.0008(9) 0.0270(7) 0.0088(10) C45 0.0296(8) 0.0340(9) 0.0281(7) -0.0047(7) 0.0051(6) -0.0082(7) C46 0.0447(10) 0.0462(11) 0.0462(9) -0.0095(8) 0.0145(8) -0.0235(9) C47 0.0411(9) 0.0335(9) 0.0268(7) -0.0086(7) 0.0045(7) -0.0067(7) C48 0.0335(9) 0.0575(12) 0.0315(8) -0.0046(8) 0.0000(7) -0.0008(9) C49 0.0234(7) 0.0267(8) 0.0249(6) -0.0030(6) 0.0085(5) 0.0014(6) C50 0.0271(7) 0.0234(8) 0.0304(7) -0.0016(6) 0.0047(6) 0.0065(6) C51 0.0284(7) 0.0202(7) 0.0280(7) 0.0019(6) 0.0010(6) 0.0035(6) C52 0.0257(7) 0.0242(8) 0.0202(6) 0.0012(6) 0.0056(5) 0.0001(6) C53 0.0287(7) 0.0209(7) 0.0211(6) -0.0014(5) 0.0091(5) -0.0034(6) C54 0.0269(7) 0.0296(8) 0.0255(6) -0.0042(6) 0.0087(6) -0.0045(6) C55 0.0343(8) 0.0251(8) 0.0313(7) -0.0072(6) 0.0151(6) -0.0082(6) C56 0.0374(8) 0.0183(7) 0.0331(7) -0.0047(6) 0.0168(6) -0.0041(6) C57 0.0331(7) 0.0200(7) 0.0241(6) -0.0012(6) 0.0127(6) -0.0014(6) C58 0.0304(7) 0.0178(7) 0.0201(6) -0.0008(5) 0.0117(5) -0.0034(6) C59 0.0358(8) 0.0313(9) 0.0427(8) -0.0151(7) 0.0139(7) -0.0126(7) C60 0.0530(13) 0.0556(13) 0.1016(18) -0.0462(13) 0.0075(12) -0.0104(11) C61 0.0709(14) 0.0669(15) 0.0486(11) -0.0144(11) 0.0050(11) -0.0272(12) C62 0.0569(12) 0.0717(15) 0.0693(13) -0.0298(11) 0.0289(10) -0.0314(11) C63 0.0400(8) 0.0176(7) 0.0312(7) -0.0023(6) 0.0086(6) 0.0032(7) C64 0.0526(11) 0.0216(8) 0.0465(10) -0.0018(8) 0.0057(8) 0.0076(8) C65 0.0551(11) 0.0289(9) 0.0279(7) 0.0023(7) 0.0053(7) 0.0114(8) C66 0.0336(8) 0.0299(9) 0.0390(8) -0.0047(7) 0.0073(7) 0.0056(7) C67 0.0244(7) 0.0255(8) 0.0237(6) -0.0033(6) 0.0017(6) -0.0021(6) C68 0.0288(7) 0.0197(7) 0.0229(6) -0.0008(6) 0.0026(6) 0.0007(6) C69 0.0277(7) 0.0185(7) 0.0193(6) -0.0020(5) 0.0056(5) 0.0021(6) C70 0.0318(7) 0.0193(7) 0.0233(6) -0.0018(6) 0.0092(5) 0.0004(6) C71 0.0400(8) 0.0190(7) 0.0275(7) 0.0020(6) 0.0118(6) 0.0031(6) C77 0.0411(9) 0.0229(8) 0.0547(10) 0.0030(8) 0.0145(8) -0.0042(7) C72 0.0358(8) 0.0266(8) 0.0237(7) 0.0021(6) 0.0033(6) 0.0061(7) C73 0.0289(8) 0.0287(8) 0.0252(7) -0.0006(6) -0.0002(6) 0.0026(7) C74 0.0320(7) 0.0184(7) 0.0324(7) -0.0009(6) 0.0112(6) -0.0019(6) C75 0.0344(8) 0.0263(8) 0.0474(9) 0.0005(7) 0.0201(7) -0.0017(7) C76 0.0384(9) 0.0323(9) 0.0349(8) -0.0090(7) 0.0073(7) -0.0093(7) C78 0.0393(9) 0.0273(8) 0.0308(8) 0.0043(7) 0.0012(7) 0.0082(7) C79 0.0547(11) 0.0415(11) 0.0310(8) 0.0100(8) 0.0041(8) 0.0113(9) C80 0.0510(11) 0.0315(9) 0.0421(9) 0.0057(8) 0.0023(8) 0.0126(8) C81 0.0411(10) 0.0385(10) 0.0423(9) 0.0080(8) -0.0022(8) 0.0099(8) C82 0.0267(7) 0.0228(8) 0.0298(7) 0.0002(6) 0.0051(6) -0.0056(6) C83 0.0306(7) 0.0260(8) 0.0273(7) 0.0018(6) 0.0082(6) -0.0054(6) C84 0.0243(7) 0.0243(8) 0.0231(6) 0.0000(6) 0.0083(5) 0.0011(6) C85 0.0278(7) 0.0165(7) 0.0176(5) -0.0009(5) 0.0086(5) 0.0013(6) C86 0.0247(7) 0.0185(7) 0.0184(6) -0.0021(5) 0.0063(5) -0.0004(6) C87 0.0289(7) 0.0253(8) 0.0172(6) 0.0001(5) 0.0076(5) 0.0023(6) C88 0.0276(7) 0.0258(8) 0.0197(6) 0.0026(6) 0.0047(5) 0.0036(6) C89 0.0232(7) 0.0270(8) 0.0224(6) -0.0008(6) 0.0065(5) 0.0033(6) C90 0.0260(7) 0.0251(8) 0.0188(6) -0.0018(6) 0.0068(5) 0.0001(6) C91 0.0256(7) 0.0183(7) 0.0177(6) -0.0003(5) 0.0050(5) -0.0001(6) C92 0.0296(8) 0.0508(11) 0.0218(7) 0.0105(7) 0.0054(6) 0.0113(8) C93 0.0444(11) 0.0875(17) 0.0232(8) -0.0044(10) -0.0044(8) 0.0153(11) C94 0.0481(11) 0.0707(14) 0.0456(9) 0.0332(10) 0.0162(8) 0.0191(10) C95 0.0354(9) 0.0798(15) 0.0329(8) 0.0227(9) 0.0104(7) 0.0245(10) C96 0.0262(7) 0.0491(10) 0.0201(6) 0.0021(7) 0.0090(5) 0.0005(7) C97 0.0346(9) 0.0716(14) 0.0263(7) -0.0117(8) 0.0117(6) -0.0015(9) C98 0.0290(8) 0.0715(14) 0.0256(7) 0.0018(8) 0.0109(6) 0.0060(9) C99 0.0366(9) 0.0631(13) 0.0376(8) 0.0197(9) 0.0138(7) -0.0009(9) C100 0.0211(6) 0.0159(7) 0.0176(6) 0.0005(5) 0.0034(5) 0.0004(5) C101 0.0222(6) 0.0152(6) 0.0174(6) -0.0004(5) 0.0025(5) 0.0007(5) C102 0.0278(7) 0.0157(7) 0.0172(6) -0.0002(5) 0.0043(5) 0.0006(5) C103 0.0209(6) 0.0177(7) 0.0189(6) -0.0008(5) 0.0024(5) 0.0004(5) C104 0.0234(7) 0.0192(7) 0.0193(6) 0.0002(5) 0.0039(5) -0.0009(6) N200 0.0858(16) 0.0756(16) 0.167(2) -0.0574(16) 0.0483(16) -0.0152(14) C200 0.0821(16) 0.0405(12) 0.0889(16) -0.0255(12) 0.0343(13) -0.0127(12) C201 0.0886(17) 0.0318(11) 0.0585(13) -0.0098(10) 0.0022(12) 0.0036(11) N201 0.0863(14) 0.0987(18) 0.0529(10) -0.0109(11) 0.0264(10) 0.0089(14) C202 0.0598(12) 0.0579(13) 0.0284(8) 0.0016(9) 0.0097(8) -0.0106(11) C203 0.0552(11) 0.0353(10) 0.0342(8) 0.0051(8) 0.0060(8) -0.0119(9) N202 0.199(4) 0.113(5) 0.213(5) -0.061(4) 0.164(4) -0.021(4) C205 0.171(8) 0.340(12) 0.203(9) -0.170(8) -0.025(7) 0.132(9) C204 0.083(3) 0.223(8) 0.304(11) 0.150(8) 0.102(5) 0.108(4) _cod_database_code 1100758