data_4000000
_journal_name_full               'Chemistry of Materials'
_journal_year                    2000
_chemical_formula_sum            'C26 H26 Fe'
_chemical_formula_weight         394.32
_space_group_IT_number           14
_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 97.0381(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.6395(2)
_cell_length_b                   8.0062(2)
_cell_length_c                   12.7395(2)
_cell_measurement_temperature    173(2)
_cell_volume                     975.77(4)
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0332
_diffrn_reflns_av_sigmaI/netI    0.0354
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            4338
_diffrn_reflns_theta_max         28.18
_diffrn_reflns_theta_min         2.13
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_this_is_an_unknown_tag          'Yes, it is'
_exptl_absorpt_coefficient_mu    0.780
_exptl_absorpt_correction_T_max  0.8920
_exptl_absorpt_correction_T_min  0.8596
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_crystal_density_diffrn    1.342
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             416
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.484
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     124
_refine_ls_number_reflns         2194
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.484
_refine_ls_R_factor_all          0.0656
_refine_ls_R_factor_gt           0.0534
_refine_ls_shift/su_max          0.028
_refine_ls_shift/su_mean         0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1714
_refine_ls_wR_factor_ref         0.1871
_reflns_number_gt                1884
_reflns_number_total             2194
_reflns_threshold_expression     >2sigma(I)
_[local]_cod_cif_authors_sg_H-M  P2(1)/c
_cod_database_code               4000000
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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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 0.0000 0.0000 0.0000 0.0158(2) Uani 1 2 d S . .
C6 C -0.1834(3) 0.1308(3) -0.2081(2) 0.0202(6) Uani 1 1 d . . .
C11 C -0.1887(4) 0.0270(4) -0.2976(3) 0.0261(7) Uani 1 1 d . . .
H11A H -0.1087 -0.0358 -0.3097 0.031 Uiso 1 1 calc R . .
C7 C -0.3028(4) 0.2233(4) -0.1938(3) 0.0269(7) Uani 1 1 d . . .
H7A H -0.3012 0.2950 -0.1342 0.032 Uiso 1 1 calc R . .
C3 C 0.1062(3) 0.2241(3) 0.0099(2) 0.0207(6) Uani 1 1 d . . .
C1 C 0.0753(3) 0.0565(4) -0.1399(2) 0.0200(6) Uani 1 1 d . . .
H1A H 0.0932 -0.0253 -0.1960 0.024 Uiso 1 1 calc R . .
C9 C -0.4277(4) 0.1080(4) -0.3538(3) 0.0321(8) Uani 1 1 d . . .
H9A H -0.5098 0.1008 -0.4031 0.039 Uiso 1 1 calc R . .
C13 C 0.1684(4) 0.3064(4) 0.1112(3) 0.0277(7) Uani 1 1 d . . .
H13A H 0.2134 0.4114 0.0949 0.042 Uiso 1 1 calc R . .
H13B H 0.2379 0.2319 0.1492 0.042 Uiso 1 1 calc R . .
H13C H 0.0943 0.3294 0.1555 0.042 Uiso 1 1 calc R . .
C5 C -0.0548(3) 0.1442(3) -0.1332(2) 0.0201(6) Uani 1 1 d . . .
C2 C 0.1740(3) 0.1072(4) -0.0522(2) 0.0215(6) Uani 1 1 d . . .
C8 C -0.4245(4) 0.2122(4) -0.2656(3) 0.0329(8) Uani 1 1 d . . .
H8A H -0.5048 0.2754 -0.2543 0.039 Uiso 1 1 calc R . .
C10 C -0.3109(4) 0.0155(4) -0.3690(3) 0.0289(7) Uani 1 1 d . . .
H10A H -0.3134 -0.0566 -0.4284 0.035 Uiso 1 1 calc R . .
C12 C 0.3237(3) 0.0483(5) -0.0319(3) 0.0284(7) Uani 1 1 d . . .
H12A H 0.3836 0.1237 -0.0669 0.043 Uiso 1 1 calc R . .
H12B H 0.3307 -0.0650 -0.0600 0.043 Uiso 1 1 calc R . .
H12C H 0.3540 0.0478 0.0444 0.043 Uiso 1 1 calc R . .
C4 C -0.0342(3) 0.2467(4) -0.0396(2) 0.0203(6) Uani 1 1 d . . .
H4A H -0.1061 0.3206 -0.0133 0.024 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 0.0164(4) 0.0161(4) 0.0152(4) 0.00043(18) 0.0025(2) 0.00122(19)
C6 0.0233(14) 0.0174(13) 0.0198(13) 0.0047(11) 0.0017(11) 0.0015(11)
C11 0.0255(16) 0.0310(16) 0.0213(15) -0.0010(12) 0.0003(12) 0.0017(13)
C7 0.0281(16) 0.0259(15) 0.0251(15) -0.0009(12) -0.0031(12) 0.0036(12)
C3 0.0249(15) 0.0149(13) 0.0223(14) 0.0005(10) 0.0033(11) -0.0040(11)
C1 0.0211(14) 0.0209(13) 0.0188(14) 0.0020(11) 0.0054(11) -0.0006(12)
C9 0.0281(17) 0.0347(17) 0.0301(17) 0.0034(14) -0.0098(14) 0.0023(13)
C13 0.0301(16) 0.0257(15) 0.0257(15) -0.0024(12) -0.0034(13) -0.0039(13)
C5 0.0208(14) 0.0205(14) 0.0189(13) 0.0043(11) 0.0024(11) 0.0027(11)
C2 0.0210(14) 0.0223(14) 0.0218(14) 0.0060(11) 0.0053(11) 0.0016(11)
C8 0.0266(17) 0.0341(17) 0.0359(18) 0.0018(14) -0.0045(14) 0.0088(13)
C10 0.0308(18) 0.0309(17) 0.0243(16) -0.0022(12) 0.0003(14) -0.0016(13)
C12 0.0192(15) 0.0345(16) 0.0320(17) 0.0028(14) 0.0053(13) 0.0038(13)
C4 0.0231(14) 0.0182(13) 0.0199(13) -0.0005(11) 0.0040(11) 0.0007(11)
data_4000005
_journal_name_full               'Chemistry of Materials'
_journal_year                    2000
_chemical_formula_sum            'Sn3 Ti2'
_chemical_formula_weight         451.87
_space_group_IT_number           64
_symmetry_space_group_name_Hall  '-C 2ac 2'
_symmetry_space_group_name_H-M   'C m c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   5.9556(4)
_cell_length_b                   19.964(2)
_cell_length_c                   7.0281(5)
_cell_measurement_temperature    293(2)
_cell_volume                     835.6(1)
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0281
_diffrn_reflns_av_sigmaI/netI    0.0201
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            5957
_diffrn_reflns_theta_max         30.25
_diffrn_reflns_theta_min         3.55
_exptl_absorpt_coefficient_mu    21.110
_exptl_absorpt_correction_T_max  0.34
_exptl_absorpt_correction_T_min  0.26
_exptl_absorpt_correction_type   numerical
_exptl_crystal_density_diffrn    7.184
_exptl_crystal_F_000             1552
_refine_ls_extinction_coef       0.00080(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   0.785
_refine_ls_goodness_of_fit_obs   0.852
_refine_ls_hydrogen_treatment    ?
_refine_ls_matrix_type           full
_refine_ls_number_parameters     30
_refine_ls_number_reflns         636
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.785
_refine_ls_restrained_S_obs      0.852
_refine_ls_R_factor_all          0.0183
_refine_ls_R_factor_obs          0.0116
_refine_ls_shift/esd_max         -0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
'calc w=1/[\s^2^(Fo^2^)+(0.0170P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_wR_factor_all         0.0256
_refine_ls_wR_factor_obs         0.0248
_reflns_number_observed          515
_reflns_number_total             636
_reflns_observed_criterion       >2sigma(I)
_[local]_cod_cif_authors_sg_H-M  'C M C A'
_[local]_cod_chemical_formula_sum_orig Ti2Sn3
_cod_database_code               4000005
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y+1/2, z+1/2'
'-x, y+1/2, -z+1/2'
'x, -y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1, z+1/2'
'-x+1/2, y+1, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x, y-1/2, -z-1/2'
'x, -y-1/2, z-1/2'
'-x, y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, y, -z-1/2'
'x+1/2, -y, z-1/2'
'-x+1/2, y+1/2, z'
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Sn1 Sn 0.0000 0.276100(13) 0.07434(4) 0.00802(8) Uani 1 d S .
Sn2 Sn 0.0000 0.121389(13) -0.07325(4) 0.00721(8) Uani 1 d S .
Sn3 Sn 0.2500 0.020653(12) 0.2500 0.00687(8) Uani 1 d S .
Ti1 Ti 0.0000 0.41946(3) 0.04820(9) 0.0057(2) Uani 1 d S .
Ti2 Ti 0.2500 0.16427(3) 0.2500 0.00550(14) Uani 1 d S .
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
Sn1 0.0120(2) 0.00453(12) 0.00750(13) 0.00194(9) 0.000 0.000
Sn2 0.0098(2) 0.00770(12) 0.00414(12) -0.00147(9) 0.000 0.000
Sn3 0.0078(2) 0.00603(11) 0.00674(11) 0.000 0.00206(12) 0.000
Ti1 0.0089(5) 0.0043(3) 0.0040(3) 0.0007(2) 0.000 0.000
Ti2 0.0081(4) 0.0042(3) 0.0042(3) 0.000 -0.0008(3) 0.000
data_4000009
_journal_name_full               'Chemistry of Materials'
_journal_year                    2000
_chemical_formula_moiety         'C4 H18 Mn N4 O12 V4'
_chemical_formula_sum            'C4 H18 Mn N4 O12 V4'
_chemical_formula_weight         572.91
_space_group_IT_number           14
_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 101.04(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   5.811(1)
_cell_length_b                   17.884(4)
_cell_length_c                   8.417(2)
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_cell_volume                     858.5(3)
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0147
_diffrn_reflns_av_sigmaI/netI    0.0248
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            2124
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.28
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_exptl_absorpt_coefficient_mu    2.876
_exptl_absorpt_correction_T_max  0.95
_exptl_absorpt_correction_T_min  0.54
_exptl_absorpt_correction_type   'empirical via \y scans'
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            Orange-red
_exptl_crystal_density_diffrn    2.216
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             566
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.333
_refine_diff_density_min         -0.356
_refine_diff_density_rms         0.072
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     115
_refine_ls_number_reflns         1942
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.100
_refine_ls_R_factor_all          0.0246
_refine_ls_R_factor_gt           0.0222
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0271P)^2^+0.2800P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0573
_refine_ls_wR_factor_ref         0.0586
_reflns_number_gt                1820
_reflns_number_total             1942
_reflns_threshold_expression     >2sigma(I)
_[local]_cod_cif_authors_sg_H-M  P2(1)/n
_cod_database_code               4000009
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'
V V 0.3005 0.5294 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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
Mn1 Mn 0.0000 0.0000 0.0000 0.01320(10) Uani 1 2 d S . .
V2 V 0.21920(5) -0.176110(15) 0.13889(4) 0.01186(9) Uani 1 1 d . . .
V3 V 0.21896(5) 0.114154(16) -0.29406(3) 0.01193(9) Uani 1 1 d . . .
O2 O 0.1417(2) -0.11290(7) -0.00913(16) 0.0180(3) Uani 1 1 d . . .
O3 O 0.2093(2) 0.04372(7) -0.16673(17) 0.0206(3) Uani 1 1 d . . .
O21 O 0.2680(3) -0.25473(8) 0.0553(2) 0.0288(3) Uani 1 1 d . . .
O22 O -0.0196(2) -0.18681(7) 0.24850(17) 0.0194(3) Uani 1 1 d . . .
O31 O 0.5184(2) 0.14619(8) -0.27030(17) 0.0246(3) Uani 1 1 d . . .
O32 O 0.1327(2) 0.08329(8) -0.47723(17) 0.0242(3) Uani 1 1 d . . .
N1 N 0.2775(3) 0.03021(9) 0.2165(2) 0.0186(3) Uani 1 1 d . . .
H1A H 0.3790 -0.0082 0.2371 0.022 Uiso 1 1 d R . .
H1B H 0.2079 0.0352 0.3027 0.022 Uiso 1 1 d R . .
C1 C 0.4121(3) 0.09877(11) 0.2025(2) 0.0217(4) Uani 1 1 d . . .
H1C H 0.3084 0.1410 0.1944 0.026 Uiso 1 1 d R . .
H1D H 0.4734 0.0963 0.1045 0.026 Uiso 1 1 d R . .
C2 C 0.6137(3) 0.11062(10) 0.3442(2) 0.0194(4) Uani 1 1 d . . .
H2A H 0.7018 0.0652 0.3664 0.023 Uiso 1 1 d R . .
H2B H 0.5533 0.1239 0.4389 0.023 Uiso 1 1 d R . .
N2 N 0.7697(3) 0.17171(9) 0.3048(2) 0.0196(3) Uani 1 1 d . . .
H2C H 0.8190 0.1605 0.2126 0.024 Uiso 1 1 d R . .
H2D H 0.8964 0.1760 0.3846 0.024 Uiso 1 1 d R . .
H2E H 0.6904 0.2152 0.2929 0.024 Uiso 1 1 d 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
Mn1 0.01426(18) 0.01297(18) 0.01199(18) 0.00114(13) 0.00157(14) -0.00055(13)
V2 0.00974(14) 0.01178(14) 0.01426(16) 0.00076(10) 0.00278(11) 0.00065(10)
V3 0.00941(15) 0.01474(15) 0.01165(15) 0.00082(10) 0.00204(11) -0.00041(10)
O2 0.0195(6) 0.0188(6) 0.0162(6) 0.0018(5) 0.0045(5) 0.0050(5)
O3 0.0221(6) 0.0208(6) 0.0212(7) 0.0051(5) 0.0102(5) 0.0035(5)
O21 0.0333(8) 0.0181(7) 0.0355(8) -0.0048(6) 0.0082(7) 0.0058(6)
O22 0.0159(6) 0.0172(6) 0.0275(7) 0.0055(5) 0.0098(5) 0.0020(5)
O31 0.0137(6) 0.0373(8) 0.0219(7) 0.0044(6) 0.0014(5) -0.0054(6)
O32 0.0263(7) 0.0288(7) 0.0154(6) -0.0023(5) -0.0010(6) -0.0031(6)
N1 0.0187(7) 0.0187(7) 0.0172(8) -0.0015(6) 0.0002(6) -0.0015(6)
C1 0.0178(8) 0.0253(9) 0.0200(9) 0.0006(7) -0.0015(7) -0.0055(7)
C2 0.0195(9) 0.0215(9) 0.0160(9) -0.0012(7) 0.0002(7) -0.0031(7)
N2 0.0170(7) 0.0202(8) 0.0199(8) -0.0027(6) -0.0006(6) -0.0016(6)
