data_4060131
_journal_name_full 'Organometallics'
_journal_year    2005
loop_
_publ_author_name
'Rainer Vollmerhaus'
'Robert Tomaszewski'
'Pengcheng Shao'
'Nicholas J. Taylor'
'Kevin J. Wiacek'
'Stewart P. Lewis'
'Abdulaziz Al-Humydi'
'Scott Collins'
_chemical_formula_sum      'C80 H78 N4 P2 Zr'
_chemical_formula_weight          1248.62
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'
 'P'  'P'   0.1023   0.0942
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Zr'  'Zr'  -2.9673   0.5597
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_symmetry_cell_setting            Monoclinic
_symmetry_space_group_name_H-M    Pn
loop_
 _symmetry_equiv_pos_as_xyz
 'x, y, z'
 'x+1/2, -y, z+1/2'
_cell_length_a                    17.3463(16)
_cell_length_b                    10.4371(14)
_cell_length_c                    18.6531(19)
_cell_angle_alpha                 90.00
_cell_angle_beta                  103.929(6)
_cell_angle_gamma                 90.00
_cell_volume                      3277.7(6)
_cell_formula_units_Z             2
_cell_measurement_temperature     160(2)
_cell_measurement_reflns_used     25
_cell_measurement_theta_min       11.14
_cell_measurement_theta_max       14.54
_exptl_crystal_description        'Prism fragment'
_exptl_crystal_colour             'Colourless'
_exptl_crystal_size_max           0.74
_exptl_crystal_size_mid           0.52
_exptl_crystal_size_min           0.36
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     1.265
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              1312
_exptl_absorpt_coefficient_mu     0.265
_exptl_absorpt_correction_type    'Integration'
_exptl_absorpt_correction_T_min   0.874
_exptl_absorpt_correction_T_max   0.915
_exptl_absorpt_process_details    'Face-indexed analytical'
_diffrn_ambient_temperature       160(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   'Siemens P4'
_diffrn_measurement_method        'Omega'
_diffrn_detector_area_resol_mean  ?
_diffrn_standards_number          3
_diffrn_standards_interval_count  100
_diffrn_standards_interval_time   ?
_diffrn_standards_decay_%         +/-2%
_diffrn_reflns_number             5964
_diffrn_reflns_av_R_equivalents   0.0000
_diffrn_reflns_av_sigmaI/netI     0.0225
_diffrn_reflns_limit_h_min        0
_diffrn_reflns_limit_h_max        20
_diffrn_reflns_limit_k_min        0
_diffrn_reflns_limit_k_max        12
_diffrn_reflns_limit_l_min        -22
_diffrn_reflns_limit_l_max        21
_diffrn_reflns_theta_min          2.25
_diffrn_reflns_theta_max          25.00
_reflns_number_total              5964
_reflns_number_gt                 5711
_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^)+(0.0100P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary      'Patterson and Fourier'
_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(14)
_refine_ls_number_reflns          5964
_refine_ls_number_parameters      787
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.0275
_refine_ls_R_factor_gt            0.0261
_refine_ls_wR_factor_ref          0.0633
_refine_ls_wR_factor_gt           0.0631
_refine_ls_goodness_of_fit_ref    2.165
_refine_ls_restrained_S_all       2.165
_refine_ls_shift/su_max           0.744
_refine_ls_shift/su_mean          0.024
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
Zr1 Zr 0.2500 0.55495(2) 0.2500 0.01843(7) Uani 1 1 d . . .
P1 P 0.14952(6) 0.40667(11) 0.32887(6) 0.0211(2) Uani 1 1 d . . .
P2 P 0.34853(7) 0.41067(11) 0.16704(6) 0.0215(2) Uani 1 1 d . . .
N1 N 0.2113(2) 0.5224(3) 0.35729(17) 0.0218(8) Uani 1 1 d . . .
N2 N 0.1498(2) 0.4158(3) 0.24230(17) 0.0232(8) Uani 1 1 d . . .
N3 N 0.2793(2) 0.5147(4) 0.14081(17) 0.0235(8) Uani 1 1 d . . .
N4 N 0.3514(2) 0.4164(3) 0.25458(18) 0.0228(8) Uani 1 1 d . . .
C1 C 0.0516(3) 0.4323(4) 0.3440(2) 0.0245(9) Uani 1 1 d . . .
C2 C 0.0247(2) 0.5563(4) 0.3457(2) 0.0321(8) Uani 1 1 d . . .
H2 H 0.0576 0.6247 0.3414 0.039 Uiso 1 1 calc R . .
C3 C -0.0522(2) 0.5789(4) 0.3539(2) 0.0399(10) Uani 1 1 d . . .
H3 H -0.0704 0.6625 0.3549 0.048 Uiso 1 1 calc R . .
C4 C -0.1008(2) 0.4775(4) 0.3604(2) 0.0392(9) Uani 1 1 d . . .
H4 H -0.1514 0.4932 0.3669 0.047 Uiso 1 1 calc R . .
C5 C -0.0757(2) 0.3552(4) 0.35753(19) 0.0370(8) Uani 1 1 d . . .
H5 H -0.1091 0.2876 0.3620 0.044 Uiso 1 1 calc R . .
C6 C -0.0003(2) 0.3301(3) 0.34785(18) 0.0306(7) Uani 1 1 d . . .
H6 H 0.0159 0.2460 0.3439 0.037 Uiso 1 1 calc R . .
C7 C 0.1854(2) 0.2545(4) 0.3719(2) 0.0255(10) Uani 1 1 d . . .
C8 C 0.1649(2) 0.2110(4) 0.4347(2) 0.0367(9) Uani 1 1 d . . .
H8 H 0.1293 0.2565 0.4551 0.044 Uiso 1 1 calc R . .
C9 C 0.1990(3) 0.0974(5) 0.4669(3) 0.0531(12) Uani 1 1 d . . .
H9 H 0.1847 0.0655 0.5085 0.064 Uiso 1 1 calc R . .
C10 C 0.2530(3) 0.0323(5) 0.4382(3) 0.0577(16) Uani 1 1 d . . .
H10 H 0.2745 -0.0441 0.4597 0.069 Uiso 1 1 calc R . .
C11 C 0.2756(3) 0.0801(5) 0.3770(3) 0.0423(12) Uani 1 1 d . . .
H11 H 0.3139 0.0377 0.3585 0.051 Uiso 1 1 calc R . .
C12 C 0.2415(2) 0.1893(4) 0.3442(2) 0.0301(9) Uani 1 1 d . . .
H12 H 0.2560 0.2206 0.3027 0.036 Uiso 1 1 calc R . .
C13 C 0.2373(3) 0.5533(4) 0.4338(2) 0.0254(10) Uani 1 1 d . . .
C14 C 0.2148(3) 0.6672(5) 0.4602(2) 0.0341(11) Uani 1 1 d . . .
H14 H 0.1817 0.7228 0.4279 0.041 Uiso 1 1 calc R . .
C15 C 0.2405(3) 0.7002(5) 0.5337(2) 0.0438(12) Uani 1 1 d . . .
H15 H 0.2240 0.7775 0.5498 0.053 Uiso 1 1 calc R . .
C16 C 0.2899(3) 0.6217(6) 0.5837(3) 0.0493(14) Uani 1 1 d . . .
C17 C 0.3124(3) 0.5067(6) 0.5580(3) 0.0468(13) Uani 1 1 d . . .
H17 H 0.3456 0.4517 0.5907 0.056 Uiso 1 1 calc R . .
C18 C 0.2863(3) 0.4715(5) 0.4841(2) 0.0356(11) Uani 1 1 d . . .
H18 H 0.3016 0.3931 0.4682 0.043 Uiso 1 1 calc R . .
C19 C 0.3214(4) 0.6602(7) 0.6650(3) 0.077(2) Uani 1 1 d . . .
H19X H 0.2795 0.6996 0.6827 0.115 Uiso 1 1 calc . . .
H19Y H 0.3644 0.7198 0.6691 0.115 Uiso 1 1 calc . . .
H19Z H 0.3399 0.5854 0.6939 0.115 Uiso 1 1 calc . . .
C20 C 0.0940(2) 0.3464(4) 0.1867(2) 0.0232(9) Uani 1 1 d . . .
C21 C 0.0717(3) 0.2223(4) 0.1965(2) 0.0303(10) Uani 1 1 d . . .
H21 H 0.0925 0.1818 0.2414 0.036 Uiso 1 1 calc R . .
C22 C 0.0188(3) 0.1558(4) 0.1408(2) 0.0313(10) Uani 1 1 d . . .
H22 H 0.0045 0.0722 0.1492 0.038 Uiso 1 1 calc R . .
C23 C -0.0129(3) 0.2135(5) 0.0727(2) 0.0345(11) Uani 1 1 d . . .
C24 C 0.0099(3) 0.3386(4) 0.0638(2) 0.0378(11) Uani 1 1 d . . .
H24 H -0.0104 0.3795 0.0190 0.045 Uiso 1 1 calc R . .
C25 C 0.0619(2) 0.4049(4) 0.1198(2) 0.0308(10) Uani 1 1 d . . .
H25 H 0.0752 0.4893 0.1121 0.037 Uiso 1 1 calc R . .
C26 C -0.0694(3) 0.1430(5) 0.0117(3) 0.0459(13) Uani 1 1 d . . .
H26X H -0.0883 0.0675 0.0314 0.069 Uiso 1 1 calc R . .
H26Y H -0.0425 0.1189 -0.0255 0.069 Uiso 1 1 calc R . .
H26Z H -0.1135 0.1975 -0.0096 0.069 Uiso 1 1 calc R . .
C27 C 0.4411(3) 0.4548(4) 0.1451(2) 0.0263(10) Uani 1 1 d . . .
C28 C 0.4483(2) 0.4543(3) 0.07151(19) 0.0323(8) Uani 1 1 d . . .
H28 H 0.4065 0.4256 0.0338 0.039 Uiso 1 1 calc R . .
C29 C 0.5178(2) 0.4965(4) 0.0556(2) 0.0403(9) Uani 1 1 d . . .
H29 H 0.5232 0.4955 0.0072 0.048 Uiso 1 1 calc R . .
C30 C 0.5788(3) 0.5399(5) 0.1113(3) 0.0508(11) Uani 1 1 d . . .
H30 H 0.6263 0.5651 0.1007 0.061 Uiso 1 1 calc R . .
C31 C 0.5704(3) 0.5466(5) 0.1823(3) 0.0582(13) Uani 1 1 d . . .
H31 H 0.6112 0.5802 0.2192 0.070 Uiso 1 1 calc R . .
C32 C 0.5014(3) 0.5035(4) 0.1993(2) 0.0446(10) Uani 1 1 d . . .
H32 H 0.4962 0.5076 0.2477 0.053 Uiso 1 1 calc R . .
C33 C 0.3202(2) 0.2571(4) 0.1258(2) 0.0259(9) Uani 1 1 d . . .
C34 C 0.3689(2) 0.1764(3) 0.0972(2) 0.0326(8) Uani 1 1 d . . .
H34 H 0.4195 0.2036 0.0955 0.039 Uiso 1 1 calc R . .
C35 C 0.3431(2) 0.0556(4) 0.0711(2) 0.0393(9) Uani 1 1 d . . .
H35 H 0.3760 0.0029 0.0514 0.047 Uiso 1 1 calc R . .
C36 C 0.2686(3) 0.0134(5) 0.0744(3) 0.0402(11) Uani 1 1 d . . .
H36 H 0.2517 -0.0680 0.0572 0.048 Uiso 1 1 calc R . .
C37 C 0.2199(3) 0.0898(5) 0.1025(3) 0.0452(12) Uani 1 1 d . . .
H37 H 0.1696 0.0613 0.1041 0.054 Uiso 1 1 calc R . .
C38 C 0.2457(3) 0.2115(4) 0.1289(2) 0.0399(11) Uani 1 1 d . . .
H38 H 0.2124 0.2630 0.1488 0.048 Uiso 1 1 calc R . .
C39 C 0.2580(3) 0.5598(4) 0.0660(2) 0.0242(10) Uani 1 1 d . . .
C40 C 0.2966(2) 0.6655(4) 0.0450(2) 0.0255(9) Uani 1 1 d . . .
H40 H 0.3369 0.7062 0.0794 0.031 Uiso 1 1 calc R . .
C41 C 0.2748(3) 0.7100(4) -0.0274(2) 0.0332(10) Uani 1 1 d . . .
H41 H 0.3013 0.7800 -0.0409 0.040 Uiso 1 1 calc R . .
C42 C 0.2138(3) 0.6517(5) -0.0805(2) 0.0336(10) Uani 1 1 d . . .
C43 C 0.1766(3) 0.5479(5) -0.0584(2) 0.0393(12) Uani 1 1 d . . .
H43 H 0.1358 0.5077 -0.0925 0.047 Uiso 1 1 calc R . .
C44 C 0.1980(3) 0.5014(5) 0.0133(2) 0.0345(10) Uani 1 1 d . . .
H44 H 0.1719 0.4304 0.0263 0.041 Uiso 1 1 calc R . .
C45 C 0.1895(3) 0.7032(5) -0.1579(2) 0.0535(14) Uani 1 1 d . . .
H45X H 0.2220 0.6654 -0.1872 0.080 Uiso 1 1 calc R . .
H45Y H 0.1962 0.7946 -0.1570 0.080 Uiso 1 1 calc R . .
H45Z H 0.1348 0.6826 -0.1789 0.080 Uiso 1 1 calc R . .
C46 C 0.4032(2) 0.3456(4) 0.3103(2) 0.0231(9) Uani 1 1 d . . .
C47 C 0.4392(3) 0.2305(5) 0.2985(2) 0.0358(11) Uani 1 1 d . . .
H47 H 0.4291 0.1960 0.2512 0.043 Uiso 1 1 calc R . .
C48 C 0.4894(3) 0.1675(5) 0.3559(3) 0.0386(11) Uani 1 1 d . . .
H48 H 0.5131 0.0917 0.3459 0.046 Uiso 1 1 calc R . .
C49 C 0.5063(3) 0.2112(4) 0.4272(2) 0.0325(11) Uani 1 1 d . . .
C50 C 0.4697(3) 0.3236(4) 0.4398(2) 0.0371(11) Uani 1 1 d . . .
H50 H 0.4792 0.3560 0.4876 0.045 Uiso 1 1 calc R . .
C51 C 0.4194(3) 0.3891(4) 0.3832(2) 0.0306(10) Uani 1 1 d . . .
H51 H 0.3956 0.4643 0.3938 0.037 Uiso 1 1 calc R . .
C52 C 0.5637(3) 0.1402(5) 0.4887(3) 0.0510(15) Uani 1 1 d . . .
H52X H 0.6152 0.1795 0.4975 0.076 Uiso 1 1 calc R . .
H52Y H 0.5674 0.0524 0.4746 0.076 Uiso 1 1 calc R . .
H52Z H 0.5448 0.1437 0.5330 0.076 Uiso 1 1 calc R . .
C53 C 0.1777(3) 0.7154(4) 0.1785(2) 0.0260(9) Uani 1 1 d . . .
H53X H 0.2142 0.7823 0.1719 0.031 Uiso 1 1 calc R . .
H53Y H 0.1539 0.6803 0.1301 0.031 Uiso 1 1 calc R . .
C54 C 0.1146(2) 0.7741(4) 0.2077(2) 0.0279(9) Uani 1 1 d . . .
C55 C 0.1321(3) 0.8700(4) 0.2624(2) 0.0371(10) Uani 1 1 d . . .
H55 H 0.1840 0.8989 0.2792 0.045 Uiso 1 1 calc R . .
C56 C 0.0721(3) 0.9218(4) 0.2916(2) 0.0435(10) Uani 1 1 d . . .
H56 H 0.0848 0.9828 0.3290 0.052 Uiso 1 1 calc R . .
C57 C -0.0058(3) 0.8836(4) 0.2659(2) 0.0430(11) Uani 1 1 d . . .
H57 H -0.0457 0.9195 0.2851 0.052 Uiso 1 1 calc R . .
C58 C -0.0238(3) 0.7920(5) 0.2116(3) 0.0502(11) Uani 1 1 d . . .
H58 H -0.0762 0.7663 0.1937 0.060 Uiso 1 1 calc R . .
C59 C 0.0349(3) 0.7379(4) 0.1833(2) 0.0392(10) Uani 1 1 d . . .
H59 H 0.0212 0.6755 0.1468 0.047 Uiso 1 1 calc R . .
C60 C 0.3286(2) 0.7040(4) 0.3257(2) 0.0255(9) Uani 1 1 d . . .
H60X H 0.2952 0.7773 0.3289 0.031 Uiso 1 1 calc R . .
H60Y H 0.3439 0.6669 0.3748 0.031 Uiso 1 1 calc R . .
C61 C 0.3998(3) 0.7521(4) 0.3084(2) 0.0305(10) Uani 1 1 d . . .
C62 C 0.3976(2) 0.8407(4) 0.2516(2) 0.0367(10) Uani 1 1 d . . .
H62 H 0.3487 0.8691 0.2237 0.044 Uiso 1 1 calc R . .
C63 C 0.4670(3) 0.8870(5) 0.2361(3) 0.0456(11) Uani 1 1 d . . .
H63 H 0.4637 0.9448 0.1975 0.055 Uiso 1 1 calc R . .
C64 C 0.5408(3) 0.8486(4) 0.2771(2) 0.0457(11) Uani 1 1 d . . .
H64 H 0.5869 0.8814 0.2669 0.055 Uiso 1 1 calc R . .
C65 C 0.5451(3) 0.7606(4) 0.3335(3) 0.0486(10) Uani 1 1 d . . .
H65 H 0.5942 0.7339 0.3616 0.058 Uiso 1 1 calc R . .
C66 C 0.4757(2) 0.7126(4) 0.3477(2) 0.0405(10) Uani 1 1 d . . .
H66 H 0.4796 0.6517 0.3848 0.049 Uiso 1 1 calc R . .
C67 C 0.5678(2) 1.0711(4) 0.0915(2) 0.0440(10) Uani 1 1 d . . .
C68 C 0.5527(3) 0.9394(4) 0.0861(2) 0.0530(12) Uani 1 1 d . . .
H68 H 0.5700 0.8881 0.1276 0.064 Uiso 1 1 calc R . .
C69 C 0.5127(3) 0.8832(4) 0.0202(3) 0.0498(12) Uani 1 1 d . . .
H69 H 0.5016 0.7959 0.0177 0.060 Uiso 1 1 calc R . .
C70 C 0.4899(3) 0.9587(4) -0.0406(3) 0.0537(11) Uani 1 1 d . . .
H70 H 0.4636 0.9218 -0.0852 0.064 Uiso 1 1 calc R . .
C71 C 0.5046(3) 1.0864(5) -0.0378(3) 0.0574(14) Uani 1 1 d . . .
H71 H 0.4880 1.1361 -0.0801 0.069 Uiso 1 1 calc R . .
C72 C 0.5436(3) 1.1420(4) 0.0270(2) 0.0509(11) Uani 1 1 d . . .
H72 H 0.5543 1.2294 0.0279 0.061 Uiso 1 1 calc R . .
C73 C 0.6048(3) 1.1360(6) 0.1633(3) 0.0736(16) Uani 1 1 d . . .
H73X H 0.6251 1.2182 0.1536 0.110 Uiso 1 1 calc R . .
H73Y H 0.6476 1.0842 0.1909 0.110 Uiso 1 1 calc R . .
H73Z H 0.5656 1.1471 0.1914 0.110 Uiso 1 1 calc R . .
C74 C 0.7790(4) 0.8945(12) 0.2310(5) 0.133(4) Uani 1 1 d . . .
C75 C 0.7596(5) 0.7644(9) 0.2413(9) 0.164(7) Uani 1 1 d . . .
H75 H 0.7522 0.7083 0.2015 0.197 Uiso 1 1 calc R . .
C76 C 0.7518(6) 0.7212(10) 0.3050(10) 0.200(9) Uani 1 1 d . . .
H76 H 0.7362 0.6369 0.3093 0.240 Uiso 1 1 calc R . .
C77 C 0.7669(4) 0.8008(10) 0.3661(8) 0.203(8) Uani 1 1 d . . .
H77 H 0.7671 0.7673 0.4123 0.243 Uiso 1 1 calc R . .
C78 C 0.7814(5) 0.9257(11) 0.3593(6) 0.144(4) Uani 1 1 d . . .
H78 H 0.7862 0.9808 0.3993 0.173 Uiso 1 1 calc R . .
C79 C 0.7893(4) 0.9731(8) 0.2887(6) 0.114(3) Uani 1 1 d . . .
H79 H 0.8017 1.0588 0.2835 0.137 Uiso 1 1 calc R . .
C80 C 0.7844(6) 0.9299(15) 0.1669(6) 0.217(8) Uani 1 1 d . . .
H80X H 0.7505 0.8774 0.1301 0.325 Uiso 1 1 calc . . .
H80Y H 0.8383 0.9210 0.1631 0.325 Uiso 1 1 calc . . .
H80Z H 0.7684 1.0178 0.1592 0.325 Uiso 1 1 calc . . .
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
Zr1 0.02098(12) 0.01958(12) 0.01510(11) -0.0003(2) 0.00509(9) -0.0005(2)
P1 0.0211(5) 0.0220(6) 0.0204(5) 0.0027(5) 0.0054(4) -0.0012(5)
P2 0.0233(5) 0.0249(6) 0.0171(5) -0.0016(5) 0.0067(4) -0.0002(5)
N1 0.0272(17) 0.0226(18) 0.0154(16) 0.0031(14) 0.0045(13) -0.0019(14)
N2 0.0245(19) 0.0258(19) 0.0185(17) 0.0000(15) 0.0039(15) 0.0008(16)
N3 0.0273(18) 0.0252(18) 0.0195(18) 0.0029(15) 0.0086(14) 0.0007(15)
N4 0.0213(18) 0.027(2) 0.0203(18) -0.0007(15) 0.0054(15) 0.0046(16)
C1 0.027(2) 0.029(2) 0.0190(19) 0.0043(15) 0.0083(15) 0.0008(16)
C2 0.0300(19) 0.032(2) 0.035(2) 0.0043(15) 0.0102(16) 0.0005(16)
C3 0.029(2) 0.040(2) 0.052(3) -0.004(2) 0.012(2) 0.0085(17)
C4 0.026(2) 0.047(2) 0.046(2) 0.0014(19) 0.0110(18) 0.0021(18)
C5 0.0279(19) 0.045(2) 0.038(2) 0.0082(17) 0.0082(16) -0.0052(16)
C6 0.0302(18) 0.0314(18) 0.0316(17) 0.0043(15) 0.0105(14) 0.0006(15)
C7 0.024(2) 0.022(2) 0.028(2) 0.0082(19) 0.0028(18) -0.0025(18)
C8 0.029(2) 0.044(2) 0.038(2) 0.0134(18) 0.0086(17) 0.0038(17)
C9 0.036(2) 0.064(3) 0.058(3) 0.039(2) 0.009(2) 0.001(2)
C10 0.028(2) 0.051(3) 0.091(4) 0.035(3) 0.006(2) 0.012(2)
C11 0.029(2) 0.035(2) 0.063(3) 0.007(2) 0.009(2) 0.0024(19)
C12 0.0242(19) 0.0250(19) 0.041(2) 0.0009(17) 0.0074(16) -0.0029(15)
C13 0.026(2) 0.030(3) 0.021(2) -0.0012(17) 0.0059(19) -0.0066(18)
C14 0.039(2) 0.037(3) 0.026(2) 0.000(2) 0.0084(18) -0.003(2)
C15 0.060(3) 0.044(3) 0.031(2) -0.015(2) 0.018(2) -0.009(2)
C16 0.050(3) 0.077(4) 0.020(2) -0.010(2) 0.008(2) -0.018(3)
C17 0.045(3) 0.065(3) 0.028(2) 0.009(2) 0.0025(19) -0.004(2)
C18 0.039(2) 0.043(3) 0.023(2) -0.0005(17) 0.0051(17) -0.0024(19)
C19 0.090(4) 0.109(5) 0.029(3) -0.019(3) 0.010(3) -0.020(4)
C20 0.021(2) 0.026(2) 0.022(2) -0.0078(18) 0.0039(17) -0.0047(19)
C21 0.031(2) 0.032(2) 0.027(2) 0.0040(18) 0.0035(17) -0.0036(18)
C22 0.032(2) 0.026(2) 0.035(2) -0.0004(18) 0.0053(19) -0.0058(18)
C23 0.029(2) 0.041(3) 0.029(2) -0.001(2) -0.0005(19) -0.002(2)
C24 0.041(2) 0.035(2) 0.031(2) 0.0015(18) -0.0034(18) -0.0003(19)
C25 0.033(2) 0.026(2) 0.031(2) 0.0009(16) 0.0023(17) 0.0014(16)
C26 0.051(3) 0.037(3) 0.042(3) -0.005(2) -0.005(2) -0.014(2)
C27 0.023(2) 0.028(2) 0.029(2) -0.0005(16) 0.0102(16) 0.0030(16)
C28 0.0345(19) 0.0348(19) 0.0304(18) -0.0004(15) 0.0133(15) 0.0024(16)
C29 0.046(2) 0.042(2) 0.040(2) 0.0032(18) 0.0244(19) -0.0016(18)
C30 0.036(2) 0.062(3) 0.061(3) 0.001(2) 0.026(2) -0.014(2)
C31 0.040(3) 0.080(4) 0.054(3) -0.007(3) 0.010(2) -0.025(2)
C32 0.044(2) 0.060(3) 0.032(2) -0.009(2) 0.0138(18) -0.014(2)
C33 0.024(2) 0.027(2) 0.026(2) 0.0012(19) 0.0048(18) 0.0030(19)
C34 0.0265(19) 0.038(2) 0.0345(19) -0.0071(17) 0.0098(16) 0.0028(16)
C35 0.034(2) 0.037(2) 0.050(2) -0.0139(18) 0.0152(18) 0.0062(17)
C36 0.041(3) 0.031(2) 0.048(2) -0.0146(19) 0.009(2) -0.001(2)
C37 0.031(2) 0.039(2) 0.067(3) -0.018(2) 0.015(2) -0.010(2)
C38 0.032(2) 0.034(2) 0.059(3) -0.010(2) 0.022(2) 0.0027(18)
C39 0.030(2) 0.030(3) 0.015(2) -0.0009(17) 0.0084(18) 0.0063(18)
C40 0.0280(19) 0.029(2) 0.020(2) -0.0006(17) 0.0066(16) 0.0025(17)
C41 0.037(2) 0.036(2) 0.031(2) 0.0062(18) 0.0166(18) 0.0038(19)
C42 0.038(2) 0.040(2) 0.025(2) 0.0062(18) 0.0121(18) 0.0121(19)
C43 0.036(2) 0.061(3) 0.0183(19) -0.0085(19) 0.0014(17) -0.004(2)
C44 0.040(2) 0.039(2) 0.025(2) -0.0010(18) 0.0097(18) -0.009(2)
C45 0.058(3) 0.077(4) 0.024(2) 0.006(2) 0.008(2) 0.011(3)
C46 0.019(2) 0.030(2) 0.022(2) -0.0011(19) 0.0075(17) -0.0043(18)
C47 0.041(2) 0.046(3) 0.0181(19) -0.0035(19) 0.0029(17) 0.017(2)
C48 0.039(2) 0.038(3) 0.036(3) 0.000(2) 0.004(2) 0.015(2)
C49 0.026(2) 0.035(3) 0.032(2) 0.009(2) -0.0019(19) -0.001(2)
C50 0.049(3) 0.038(2) 0.0195(19) -0.0029(17) -0.0018(17) 0.004(2)
C51 0.039(2) 0.029(2) 0.0223(19) 0.0000(16) 0.0046(16) 0.0073(18)
C52 0.043(3) 0.058(4) 0.040(3) 0.005(3) -0.013(2) 0.004(3)
C53 0.034(2) 0.020(2) 0.025(2) 0.0022(16) 0.0069(18) 0.0027(17)
C54 0.035(2) 0.025(2) 0.0254(19) 0.0083(16) 0.0093(16) 0.0059(17)
C55 0.045(3) 0.033(2) 0.035(2) 0.0015(17) 0.0130(19) 0.0065(19)
C56 0.063(3) 0.034(2) 0.038(2) 0.0028(17) 0.020(2) 0.013(2)
C57 0.046(3) 0.045(2) 0.043(2) 0.0063(19) 0.020(2) 0.018(2)
C58 0.030(2) 0.053(3) 0.070(3) -0.001(3) 0.017(2) 0.005(2)
C59 0.036(2) 0.035(2) 0.045(2) -0.0079(19) 0.0074(19) 0.0014(18)
C60 0.029(2) 0.023(2) 0.0199(19) -0.0068(16) -0.0031(16) 0.0038(17)
C61 0.042(2) 0.026(2) 0.0236(19) -0.0051(16) 0.0071(17) -0.0004(18)
C62 0.036(2) 0.039(2) 0.036(2) 0.0021(18) 0.0103(18) -0.0004(19)
C63 0.046(3) 0.045(3) 0.049(3) 0.011(2) 0.019(2) -0.002(2)
C64 0.036(2) 0.052(3) 0.054(3) -0.001(2) 0.020(2) -0.008(2)
C65 0.036(2) 0.050(3) 0.058(3) 0.003(2) 0.008(2) -0.0014(19)
C66 0.036(2) 0.045(2) 0.038(2) 0.0105(19) 0.0040(18) -0.0053(19)
C67 0.036(2) 0.054(3) 0.047(2) -0.010(2) 0.0202(18) 0.0066(19)
C68 0.046(3) 0.068(3) 0.052(3) 0.016(2) 0.027(2) 0.022(2)
C69 0.047(3) 0.043(3) 0.067(3) -0.011(2) 0.029(2) 0.005(2)
C70 0.060(3) 0.054(3) 0.051(3) -0.010(2) 0.023(2) 0.015(2)
C71 0.074(4) 0.061(3) 0.044(3) 0.004(2) 0.026(3) 0.026(3)
C72 0.053(3) 0.049(3) 0.061(3) -0.001(2) 0.033(2) 0.009(2)
C73 0.052(3) 0.109(5) 0.061(3) -0.028(3) 0.016(2) 0.001(3)
C74 0.054(4) 0.229(12) 0.108(6) -0.031(7) 0.005(4) 0.038(6)
C75 0.035(4) 0.074(5) 0.36(2) -0.093(9) -0.008(8) 0.002(4)
C76 0.036(4) 0.091(7) 0.45(3) 0.079(10) 0.011(9) 0.009(4)
C77 0.044(4) 0.104(7) 0.43(2) -0.124(10) -0.011(7) -0.001(4)
C78 0.080(6) 0.175(10) 0.152(8) -0.066(7) -0.021(6) 0.023(6)
C79 0.068(4) 0.123(6) 0.143(7) -0.054(6) 0.010(5) 0.018(4)
C80 0.124(8) 0.37(2) 0.121(8) -0.041(10) -0.036(7) 0.132(11)