#------------------------------------------------------------------------------
#$Date: 2008-03-10 19:24:40 +0000 (Mon, 10 Mar 2008) $
#$Revision: 259 $
#$URL: svn://www.crystallography.net/cod/cif/1/1100845.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_1100845
_publ_requested_journal		'Organometallics'
_publ_section_title
;
Stereochemical Control of Fe(II) Complexes Containing a Diphosphine
Ligand with a Pendant Nitrogen Base
;
_chemical_name_common             [HFe(CH3CN)(PNP)(dmpm)][BPh4]
_chemical_formula_sum     'C44 H68 B Fe N3 P4'
_chemical_formula_weight          829.55
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'
 'B'  'B'   0.0013   0.0007
 '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'
 'Fe'  'Fe'   0.3463   0.8444
 '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                    11.7581(5)
_cell_length_b                    12.0235(6)
_cell_length_c                    17.3035(8)
_cell_angle_alpha                 105.7990(10)
_cell_angle_beta                  95.9700(10)
_cell_angle_gamma                 98.8340(10)
_cell_volume                      2298.40(18)
_cell_formula_units_Z             2
_cell_measurement_temperature     153(2)
_cell_measurement_reflns_used     17440
_cell_measurement_theta_min       1.79
_cell_measurement_theta_max       27.48
_exptl_crystal_description        cubes
_exptl_crystal_colour             yellow
_exptl_crystal_size_max           0.97
_exptl_crystal_size_mid           0.49
_exptl_crystal_size_min           0.25
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     1.199
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              888
_exptl_absorpt_coefficient_mu     0.500
_exptl_absorpt_correction_type    none
_exptl_absorpt_correction_T_min   0.427291
_exptl_absorpt_correction_T_max   1.00000
_exptl_absorpt_process_details    
;
absorption correction applied
using SADABS (Blessing, R. H. Acta Crystallogr., Sect. A 1995, 51,
33-38)
;
_diffrn_ambient_temperature       153(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   'Bruker P4'
_diffrn_measurement_method        '\w scans'
_diffrn_detector_area_resol_mean  ?
_diffrn_standards_number          ?
_diffrn_standards_interval_count  ?
_diffrn_standards_interval_time   ?
_diffrn_standards_decay_%         ?
_diffrn_reflns_number             17440
_diffrn_reflns_av_R_equivalents   0.0468
_diffrn_reflns_av_sigmaI/netI     0.0876
_diffrn_reflns_limit_h_min        -15
_diffrn_reflns_limit_h_max        15
_diffrn_reflns_limit_k_min        -14
_diffrn_reflns_limit_k_max        15
_diffrn_reflns_limit_l_min        -19
_diffrn_reflns_limit_l_max        22
_diffrn_reflns_theta_min          1.79
_diffrn_reflns_theta_max          27.48
_reflns_number_total              10414
_reflns_number_gt                 8537
_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^)+(0.0720P)^2^+0.7231P] 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          10414
_refine_ls_number_parameters      493
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.0658
_refine_ls_R_factor_gt            0.0540
_refine_ls_wR_factor_ref          0.1515
_refine_ls_wR_factor_gt           0.1403
_refine_ls_goodness_of_fit_ref    1.016
_refine_ls_restrained_S_all       1.016
_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
Fe1 Fe 0.27378(2) 0.39035(2) 0.281973(17) 0.02157(10) Uani 1 1 d . . .
P1 P 0.41351(5) 0.31845(5) 0.21882(4) 0.02741(14) Uani 1 1 d . . .
P2 P 0.41923(5) 0.54105(5) 0.30210(4) 0.02876(14) Uani 1 1 d . . .
P3 P 0.16067(5) 0.48048(5) 0.36310(3) 0.02364(13) Uani 1 1 d . . .
P4 P 0.15771(5) 0.22052(5) 0.26548(3) 0.02326(13) Uani 1 1 d . . .
N2 N -0.03370(16) 0.30184(17) 0.32515(12) 0.0293(4) Uani 1 1 d . . .
N1 N 0.19063(15) 0.42361(15) 0.19202(11) 0.0247(4) Uani 1 1 d . . .
N3 N 0.3736(4) -0.1414(5) -0.4787(5) 0.216(4) Uani 1 1 d . . .
B1 B 0.1770(2) 0.2315(2) -0.17683(15) 0.0251(5) Uani 1 1 d . . .
H1 H 0.344(2) 0.367(2) 0.3533(16) 0.030(6) Uiso 1 1 d . . .
C1 C 0.14519(18) 0.45286(18) 0.14075(13) 0.0263(4) Uani 1 1 d . . .
C2 C 0.0888(2) 0.4924(2) 0.07688(14) 0.0331(5) Uani 1 1 d . . .
H2A H 0.0785 0.5736 0.0996 0.046 Uiso 1 1 calc R . .
H2B H 0.0127 0.4414 0.0541 0.046 Uiso 1 1 calc R . .
H2C H 0.1375 0.4889 0.0339 0.046 Uiso 1 1 calc R . .
C3 C 0.4861(2) 0.2036(2) 0.24008(19) 0.0460(6) Uani 1 1 d . . .
H3A H 0.4337 0.1270 0.2176 0.064 Uiso 1 1 calc R . .
H3B H 0.5064 0.2199 0.2990 0.064 Uiso 1 1 calc R . .
H3C H 0.5571 0.2024 0.2150 0.064 Uiso 1 1 calc R . .
C4 C 0.4070(2) 0.2853(3) 0.10943(16) 0.0451(6) Uani 1 1 d . . .
H4A H 0.4859 0.2864 0.0957 0.063 Uiso 1 1 calc R . .
H4B H 0.3726 0.3445 0.0907 0.063 Uiso 1 1 calc R . .
H4C H 0.3590 0.2072 0.0829 0.063 Uiso 1 1 calc R . .
C5 C 0.5254(2) 0.4527(2) 0.26065(17) 0.0386(6) Uani 1 1 d . . .
H5A H 0.5625 0.4794 0.2184 0.054 Uiso 1 1 calc R . .
H5B H 0.5853 0.4464 0.3031 0.054 Uiso 1 1 calc R . .
C6 C 0.4925(2) 0.6387(2) 0.40026(17) 0.0423(6) Uani 1 1 d . . .
H6A H 0.5670 0.6816 0.3937 0.059 Uiso 1 1 calc R . .
H6B H 0.5066 0.5923 0.4376 0.059 Uiso 1 1 calc R . .
H6C H 0.4435 0.6949 0.4224 0.059 Uiso 1 1 calc R . .
C7 C 0.4164(2) 0.6417(3) 0.2404(2) 0.0493(7) Uani 1 1 d . . .
H7A H 0.3631 0.6953 0.2587 0.069 Uiso 1 1 calc R . .
H7B H 0.3896 0.5967 0.1833 0.069 Uiso 1 1 calc R . .
H7C H 0.4949 0.6875 0.2460 0.069 Uiso 1 1 calc R . .
C8 C 0.1692(2) 0.4755(2) 0.46839(13) 0.0331(5) Uani 1 1 d . . .
H8A H 0.1162 0.5245 0.4956 0.046 Uiso 1 1 calc R . .
H8B H 0.1403 0.3934 0.4679 0.046 Uiso 1 1 calc R . .
C9 C 0.2896(2) 0.5171(3) 0.51847(16) 0.0523(8) Uani 1 1 d . . .
H9A H 0.3438 0.4714 0.4912 0.073 Uiso 1 1 calc R . .
H9B H 0.2867 0.5062 0.5724 0.073 Uiso 1 1 calc R . .
H9C H 0.3161 0.6007 0.5242 0.073 Uiso 1 1 calc R . .
C10 C 0.1680(2) 0.63750(19) 0.37084(15) 0.0309(5) Uani 1 1 d . . .
H10A H 0.2490 0.6788 0.3935 0.043 Uiso 1 1 calc R . .
H10B H 0.1525 0.6437 0.3150 0.043 Uiso 1 1 calc R . .
C11 C 0.0873(2) 0.7049(2) 0.42114(18) 0.0436(6) Uani 1 1 d . . .
H11A H 0.0060 0.6696 0.3974 0.061 Uiso 1 1 calc R . .
H11B H 0.1029 0.7873 0.4211 0.061 Uiso 1 1 calc R . .
H11C H 0.1012 0.7010 0.4771 0.061 Uiso 1 1 calc R . .
C12 C 0.00236(18) 0.4260(2) 0.33029(14) 0.0288(5) Uani 1 1 d . . .
H12A H -0.0401 0.4738 0.3692 0.040 Uiso 1 1 calc R . .
H12B H -0.0197 0.4367 0.2764 0.040 Uiso 1 1 calc R . .
C13 C -0.1610(2) 0.2729(2) 0.32118(17) 0.0415(6) Uani 1 1 d . . .
H13A H -0.1995 0.2869 0.2726 0.058 Uiso 1 1 calc R . .
H13B H -0.1840 0.3226 0.3698 0.058 Uiso 1 1 calc R . .
H13C H -0.1841 0.1899 0.3185 0.058 Uiso 1 1 calc R . .
C14 C 0.00029(18) 0.2247(2) 0.25400(14) 0.0278(4) Uani 1 1 d . . .
H14A H -0.0206 0.2518 0.2062 0.039 Uiso 1 1 calc R . .
H14B H -0.0445 0.1440 0.2434 0.039 Uiso 1 1 calc R . .
C15 C 0.1686(2) 0.1477(2) 0.34556(14) 0.0303(5) Uani 1 1 d . . .
H15A H 0.1482 0.1989 0.3954 0.042 Uiso 1 1 calc R . .
H15B H 0.1103 0.0734 0.3285 0.042 Uiso 1 1 calc R . .
C16 C 0.2885(2) 0.1193(3) 0.36618(17) 0.0413(6) Uani 1 1 d . . .
H16A H 0.3093 0.0675 0.3175 0.058 Uiso 1 1 calc R . .
H16B H 0.2865 0.0798 0.4088 0.058 Uiso 1 1 calc R . .
H16C H 0.3467 0.1925 0.3855 0.058 Uiso 1 1 calc R . .
C17 C 0.1543(2) 0.09675(19) 0.17422(14) 0.0302(5) Uani 1 1 d . . .
H17A H 0.2339 0.0795 0.1725 0.042 Uiso 1 1 calc R . .
H17B H 0.1034 0.0261 0.1791 0.042 Uiso 1 1 calc R . .
C18 C 0.1113(2) 0.1182(2) 0.09429(14) 0.0344(5) Uani 1 1 d . . .
H18A H 0.0283 0.1216 0.0911 0.048 Uiso 1 1 calc R . .
H18B H 0.1230 0.0539 0.0488 0.048 Uiso 1 1 calc R . .
H18C H 0.1551 0.1930 0.0916 0.048 Uiso 1 1 calc R . .
C19 C 0.22882(18) 0.3733(2) -0.13491(14) 0.0279(4) Uani 1 1 d . . .
C20 C 0.1780(2) 0.4571(2) -0.16191(15) 0.0337(5) Uani 1 1 d . . .
H20 H 0.1172 0.4299 -0.2071 0.040 Uiso 1 1 calc R . .
C21 C 0.2124(2) 0.5779(2) -0.12567(17) 0.0375(5) Uani 1 1 d . . .
H21 H 0.1757 0.6311 -0.1464 0.045 Uiso 1 1 calc R . .
C22 C 0.3003(2) 0.6203(2) -0.05927(17) 0.0386(6) Uani 1 1 d . . .
H22 H 0.3243 0.7026 -0.0340 0.046 Uiso 1 1 calc R . .
C23 C 0.3528(2) 0.5413(2) -0.03031(16) 0.0383(6) Uani 1 1 d . . .
H23 H 0.4131 0.5693 0.0152 0.046 Uiso 1 1 calc R . .
C24 C 0.3173(2) 0.4206(2) -0.06764(14) 0.0324(5) Uani 1 1 d . . .
H24 H 0.3547 0.3681 -0.0465 0.039 Uiso 1 1 calc R . .
C25 C 0.25137(18) 0.14832(19) -0.13902(13) 0.0271(4) Uani 1 1 d . . .
C26 C 0.3726(2) 0.1611(2) -0.13777(16) 0.0353(5) Uani 1 1 d . . .
H26 H 0.4115 0.2224 -0.1558 0.042 Uiso 1 1 calc R . .
C27 C 0.4380(2) 0.0876(3) -0.11119(18) 0.0433(6) Uani 1 1 d . . .
H27 H 0.5198 0.1004 -0.1108 0.052 Uiso 1 1 calc R . .
C28 C 0.3848(2) -0.0038(2) -0.08531(16) 0.0392(6) Uani 1 1 d . . .
H28 H 0.4292 -0.0542 -0.0673 0.047 Uiso 1 1 calc R . .
C29 C 0.2657(2) -0.0200(2) -0.08636(15) 0.0365(5) Uani 1 1 d . . .
H29 H 0.2275 -0.0825 -0.0691 0.044 Uiso 1 1 calc R . .
C30 C 0.2013(2) 0.0546(2) -0.11262(14) 0.0303(5) Uani 1 1 d . . .
H30 H 0.1195 0.0412 -0.1126 0.036 Uiso 1 1 calc R . .
C31 C 0.17706(18) 0.18809(19) -0.27557(13) 0.0267(4) Uani 1 1 d . . .
C32 C 0.1316(2) 0.0687(2) -0.31675(15) 0.0342(5) Uani 1 1 d . . .
H32 H 0.1086 0.0177 -0.2855 0.041 Uiso 1 1 calc R . .
C33 C 0.1188(2) 0.0217(2) -0.40010(15) 0.0381(5) Uani 1 1 d . . .
H33 H 0.0865 -0.0594 -0.4248 0.046 Uiso 1 1 calc R . .
C34 C 0.1531(2) 0.0931(2) -0.44753(15) 0.0372(5) Uani 1 1 d . . .
H34 H 0.1439 0.0621 -0.5050 0.045 Uiso 1 1 calc R . .
C35 C 0.2012(2) 0.2106(2) -0.40947(15) 0.0356(5) Uani 1 1 d . . .
H35 H 0.2264 0.2604 -0.4411 0.043 Uiso 1 1 calc R . .
C36 C 0.21313(19) 0.2568(2) -0.32513(14) 0.0295(5) Uani 1 1 d . . .
H36 H 0.2469 0.3375 -0.3006 0.035 Uiso 1 1 calc R . .
C37 C 0.04058(18) 0.21374(18) -0.16005(14) 0.0260(4) Uani 1 1 d . . .
C38 C 0.0143(2) 0.22160(19) -0.08152(14) 0.0296(5) Uani 1 1 d . . .
H38 H 0.0763 0.2332 -0.0386 0.035 Uiso 1 1 calc R . .
C39 C -0.0993(2) 0.2130(2) -0.06424(16) 0.0353(5) Uani 1 1 d . . .
H39 H -0.1134 0.2188 -0.0103 0.042 Uiso 1 1 calc R . .
C40 C -0.1921(2) 0.1960(2) -0.12571(18) 0.0387(6) Uani 1 1 d . . .
H40 H -0.2697 0.1895 -0.1144 0.046 Uiso 1 1 calc R . .
C41 C -0.1696(2) 0.1888(2) -0.20328(18) 0.0379(6) Uani 1 1 d . . .
H41 H -0.2322 0.1781 -0.2456 0.046 Uiso 1 1 calc R . .
C42 C -0.05548(19) 0.1972(2) -0.22022(15) 0.0310(5) Uani 1 1 d . . .
H42 H -0.0424 0.1915 -0.2743 0.037 Uiso 1 1 calc R . .
C43 C 0.3986(3) -0.0628(4) -0.4237(3) 0.0965(17) Uani 1 1 d . . .
C44 C 0.4300(3) 0.0367(3) -0.3553(3) 0.0765(12) Uani 1 1 d . . .
H44A H 0.3725 0.0877 -0.3553 0.107 Uiso 1 1 calc R . .
H44B H 0.5070 0.0801 -0.3571 0.107 Uiso 1 1 calc R . .
H44C H 0.4325 0.0119 -0.3058 0.107 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
Fe1 0.02110(16) 0.02084(17) 0.02293(17) 0.00580(12) 0.00379(11) 0.00531(12)
P1 0.0248(3) 0.0277(3) 0.0300(3) 0.0064(2) 0.0082(2) 0.0067(2)
P2 0.0225(3) 0.0248(3) 0.0371(3) 0.0072(2) 0.0034(2) 0.0033(2)
P3 0.0231(3) 0.0235(3) 0.0233(3) 0.0041(2) 0.0029(2) 0.0068(2)
P4 0.0247(3) 0.0214(3) 0.0236(3) 0.0060(2) 0.0048(2) 0.0047(2)
N2 0.0250(9) 0.0298(10) 0.0312(10) 0.0049(8) 0.0083(7) 0.0039(7)
N1 0.0238(8) 0.0223(9) 0.0268(9) 0.0054(7) 0.0048(7) 0.0033(7)
N3 0.075(3) 0.155(5) 0.284(8) -0.150(5) -0.008(4) 0.031(3)
B1 0.0242(11) 0.0258(12) 0.0259(12) 0.0079(9) 0.0055(9) 0.0051(9)
C1 0.0248(10) 0.0238(10) 0.0293(11) 0.0065(9) 0.0044(8) 0.0038(8)
C2 0.0377(12) 0.0312(12) 0.0319(12) 0.0116(10) 0.0003(9) 0.0098(10)
C3 0.0402(14) 0.0435(15) 0.0642(18) 0.0185(14) 0.0211(13) 0.0237(12)
C4 0.0361(13) 0.0628(18) 0.0300(13) 0.0054(12) 0.0123(10) 0.0007(12)
C5 0.0239(11) 0.0363(13) 0.0495(15) 0.0033(11) 0.0072(10) 0.0035(9)
C6 0.0306(12) 0.0354(13) 0.0479(15) -0.0050(11) -0.0014(10) 0.0034(10)
C7 0.0401(14) 0.0464(16) 0.070(2) 0.0340(15) 0.0107(13) 0.0014(12)
C8 0.0414(13) 0.0364(12) 0.0230(11) 0.0070(9) 0.0073(9) 0.0134(10)
C9 0.0463(15) 0.081(2) 0.0282(13) 0.0047(14) 0.0006(11) 0.0304(15)
C10 0.0308(11) 0.0227(10) 0.0381(12) 0.0052(9) 0.0043(9) 0.0088(9)
C11 0.0484(15) 0.0327(13) 0.0508(16) 0.0052(12) 0.0126(12) 0.0199(11)
C12 0.0236(10) 0.0288(11) 0.0321(11) 0.0049(9) 0.0049(8) 0.0065(8)
C13 0.0270(11) 0.0449(15) 0.0496(15) 0.0077(12) 0.0151(10) 0.0022(10)
C14 0.0245(10) 0.0272(11) 0.0305(11) 0.0068(9) 0.0044(8) 0.0036(8)
C15 0.0350(11) 0.0303(11) 0.0300(11) 0.0134(9) 0.0100(9) 0.0083(9)
C16 0.0406(13) 0.0490(15) 0.0464(15) 0.0282(13) 0.0098(11) 0.0163(12)
C17 0.0366(12) 0.0196(10) 0.0318(12) 0.0026(9) 0.0073(9) 0.0047(9)
C18 0.0403(13) 0.0309(12) 0.0270(11) 0.0019(9) 0.0065(9) 0.0033(10)
C19 0.0247(10) 0.0298(11) 0.0295(11) 0.0085(9) 0.0078(8) 0.0034(8)
C20 0.0296(11) 0.0298(12) 0.0392(13) 0.0068(10) 0.0027(9) 0.0055(9)
C21 0.0365(12) 0.0285(12) 0.0496(15) 0.0103(11) 0.0118(11) 0.0110(10)
C22 0.0354(12) 0.0274(12) 0.0476(15) 0.0010(11) 0.0160(11) 0.0016(10)
C23 0.0313(12) 0.0404(14) 0.0356(13) 0.0034(11) 0.0048(10) -0.0015(10)
C24 0.0298(11) 0.0348(12) 0.0307(12) 0.0081(10) 0.0042(9) 0.0033(9)
C25 0.0265(10) 0.0285(11) 0.0258(10) 0.0055(9) 0.0055(8) 0.0072(8)
C26 0.0287(11) 0.0404(13) 0.0407(13) 0.0146(11) 0.0112(10) 0.0094(10)
C27 0.0283(12) 0.0522(16) 0.0512(16) 0.0119(13) 0.0082(11) 0.0176(11)
C28 0.0432(13) 0.0383(14) 0.0378(13) 0.0080(11) 0.0033(10) 0.0204(11)
C29 0.0426(13) 0.0311(12) 0.0387(13) 0.0117(10) 0.0071(10) 0.0126(10)
C30 0.0286(11) 0.0294(11) 0.0335(12) 0.0084(9) 0.0066(9) 0.0075(9)
C31 0.0221(9) 0.0296(11) 0.0283(11) 0.0079(9) 0.0047(8) 0.0049(8)
C32 0.0365(12) 0.0320(12) 0.0324(12) 0.0085(10) 0.0089(10) 0.0007(10)
C33 0.0369(12) 0.0364(13) 0.0335(13) 0.0011(10) 0.0071(10) 0.0002(10)
C34 0.0308(11) 0.0509(15) 0.0269(11) 0.0065(11) 0.0051(9) 0.0074(11)
C35 0.0277(11) 0.0502(15) 0.0340(12) 0.0205(11) 0.0075(9) 0.0054(10)
C36 0.0252(10) 0.0309(11) 0.0327(12) 0.0113(9) 0.0039(8) 0.0028(9)
C37 0.0253(10) 0.0204(10) 0.0328(11) 0.0079(9) 0.0061(8) 0.0045(8)
C38 0.0311(11) 0.0232(10) 0.0353(12) 0.0076(9) 0.0091(9) 0.0070(9)
C39 0.0390(13) 0.0250(11) 0.0445(14) 0.0086(10) 0.0191(10) 0.0079(9)
C40 0.0276(11) 0.0274(12) 0.0624(17) 0.0110(11) 0.0170(11) 0.0063(9)
C41 0.0264(11) 0.0281(12) 0.0566(16) 0.0090(11) 0.0011(10) 0.0068(9)
C42 0.0296(11) 0.0282(11) 0.0357(12) 0.0103(9) 0.0040(9) 0.0058(9)
C43 0.0470(19) 0.065(2) 0.140(4) -0.034(3) 0.004(2) 0.0192(18)
C44 0.062(2) 0.054(2) 0.096(3) -0.006(2) -0.007(2) 0.0241(17)