#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/10/09/1100990.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_1100990
loop_
_publ_author_name
'Kazuo Eda'
'Yuichi Iriki'
_journal_name_full               'Chemistry Letters'
_chemical_formula_moiety         'Mo36 O126, 4(C3 N2), 36(O)'
_chemical_formula_sum            'C12 Mo36 N8 O162'
_chemical_formula_weight         6302.04
_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                 107.455(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.2137(15)
_cell_length_b                   28.849(3)
_cell_length_c                   19.059(2)
_cell_measurement_reflns_used    6880
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      27.361
_cell_measurement_theta_min      2.349
_cell_volume                     7455.2(14)
_diffrn_ambient_temperature      193(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  0.0556
_diffrn_reflns_av_sigmaI/netI    0.0720
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            42627
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.66
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_exptl_absorpt_coefficient_mu    3.046
_exptl_absorpt_correction_T_max  0.8626
_exptl_absorpt_correction_T_min  0.5721
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'program SADABS ver. 2.03(Sheldrick)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.807
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       ?
_exptl_crystal_F_000             5872
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     982
_refine_ls_number_reflns         15490
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0830
_refine_ls_R_factor_gt           0.0509
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0609P)^2^+60.8314P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1176
_refine_ls_wR_factor_ref         0.1358
_reflns_number_gt                10968
_reflns_number_total             15490
_reflns_threshold_expression     >2sigma(I)
_cod_duplicate_entry             8000014
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1100990
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
Mo11 Mo 0.57169(6) 0.13343(3) 0.87936(4) 0.01085(17) Uani 1 1 d . . .
Mo12 Mo 0.32922(6) 0.09448(3) 0.71955(4) 0.01054(17) Uani 1 1 d . . .
Mo13 Mo 0.38209(6) -0.02982(3) 0.67189(4) 0.01143(17) Uani 1 1 d . . .
Mo14 Mo 0.61392(6) -0.07676(3) 0.80855(4) 0.01176(18) Uani 1 1 d . . .
Mo15 Mo 0.75308(6) 0.02885(3) 0.91746(4) 0.01241(18) Uani 1 1 d . . .
Mo16 Mo 0.51335(6) 0.02799(3) 0.81791(4) 0.01042(17) Uani 1 1 d . . .
Mo17 Mo 0.84437(6) 0.14170(3) 1.00535(4) 0.01422(18) Uani 1 1 d . . .
Mo18 Mo 0.16357(6) 0.02691(3) 0.54719(4) 0.01247(18) Uani 1 1 d . . .
Mo21 Mo 0.60694(6) 0.21635(3) 0.77384(4) 0.01047(17) Uani 1 1 d . . .
Mo22 Mo 0.36492(6) 0.17639(3) 0.61374(4) 0.01046(17) Uani 1 1 d . . .
Mo23 Mo 0.45779(6) 0.14096(3) 0.45089(4) 0.01119(17) Uani 1 1 d . . .
Mo24 Mo 0.72701(6) 0.17230(3) 0.49204(4) 0.01290(18) Uani 1 1 d . . .
Mo25 Mo 0.82745(6) 0.20411(3) 0.69302(4) 0.01275(18) Uani 1 1 d . . .
Mo26 Mo 0.58504(6) 0.19848(3) 0.59970(4) 0.01028(17) Uani 1 1 d . . .
Mo27 Mo 0.88370(6) 0.22515(3) 0.89393(4) 0.01181(18) Uani 1 1 d . . .
Mo28 Mo 0.19781(6) 0.11405(3) 0.43987(4) 0.01259(18) Uani 1 1 d . . .
Mo31 Mo 0.56309(6) 0.10568(3) 0.70078(4) 0.00968(17) Uani 1 1 d . . .
Mo41 Mo 0.57646(6) 0.15993(3) 0.29482(4) 0.01208(18) Uani 1 1 d . . .
O101 O 0.4772(5) 0.0970(2) 0.7892(3) 0.0138(14) Uani 1 1 d . . .
O201 O 0.5136(5) 0.1839(2) 0.6770(3) 0.0124(14) Uani 1 1 d . . .
O102 O 0.3883(5) 0.0312(2) 0.7322(3) 0.0123(14) Uani 1 1 d . . .
O202 O 0.4496(5) 0.1717(2) 0.5496(3) 0.0139(14) Uani 1 1 d . . .
O103 O 0.4894(5) -0.0335(2) 0.7703(3) 0.0130(14) Uani 1 1 d . . .
O203 O 0.5811(4) 0.1781(2) 0.4998(3) 0.0108(13) Uani 1 1 d . . .
O104 O 0.6357(4) -0.0108(2) 0.8561(3) 0.0112(13) Uani 1 1 d . . .
O204 O 0.7232(5) 0.2004(2) 0.5919(3) 0.0139(14) Uani 1 1 d . . .
O105 O 0.6186(5) 0.0690(2) 0.8803(3) 0.0119(14) Uani 1 1 d . . .
O205 O 0.6786(5) 0.2099(2) 0.7003(3) 0.0134(14) Uani 1 1 d . . .
O106 O 0.6832(5) 0.1496(2) 0.9407(3) 0.0144(14) Uani 1 1 d . . .
O206 O 0.7162(5) 0.2285(2) 0.8426(3) 0.0148(14) Uani 1 1 d . . .
O107 O 0.8052(5) 0.0789(2) 0.9792(3) 0.0172(15) Uani 1 1 d . . .
O207 O 0.8657(5) 0.2244(2) 0.7909(3) 0.0176(15) Uani 1 1 d . . .
O108 O 0.2331(5) 0.0756(2) 0.6439(3) 0.0143(14) Uani 1 1 d . . .
O208 O 0.2672(5) 0.1528(2) 0.5454(3) 0.0152(14) Uani 1 1 d . . .
O109 O 0.2591(5) -0.0118(2) 0.6147(3) 0.0156(14) Uani 1 1 d . . .
O209 O 0.3230(5) 0.1319(2) 0.4277(3) 0.0174(15) Uani 1 1 d . . .
O111 O 0.4939(5) 0.1300(2) 0.9303(4) 0.0175(15) Uani 1 1 d . . .
O211 O 0.5486(5) 0.2683(2) 0.7510(4) 0.0190(15) Uani 1 1 d . . .
O012 O 0.6387(5) 0.1385(2) 0.7839(4) 0.0146(14) Uani 1 1 d . . .
O013 O 0.5287(5) 0.1906(2) 0.8303(3) 0.0160(15) Uani 1 1 d . . .
O121 O 0.2803(5) 0.0967(2) 0.7897(4) 0.0190(15) Uani 1 1 d . . .
O221 O 0.3421(5) 0.2334(2) 0.6120(3) 0.0147(14) Uani 1 1 d . . .
O022 O 0.4286(5) 0.1030(2) 0.6460(3) 0.0123(14) Uani 1 1 d . . .
O023 O 0.3320(5) 0.1593(2) 0.7000(3) 0.0149(14) Uani 1 1 d . . .
O131 O 0.2827(5) -0.0482(3) 0.7542(4) 0.0222(16) Uani 1 1 d . . .
O132 O 0.4518(5) -0.0130(3) 0.6199(4) 0.0204(16) Uani 1 1 d . . .
O232 O 0.5001(5) 0.0885(2) 0.4849(4) 0.0207(16) Uani 1 1 d . . .
O133 O 0.3814(5) -0.0895(2) 0.6643(4) 0.0196(16) Uani 1 1 d . . .
O233 O 0.4814(5) 0.1438(2) 0.3677(3) 0.0158(14) Uani 1 1 d . . .
O141 O 0.5454(6) -0.0884(3) 0.9050(4) 0.0237(17) Uani 1 1 d . . .
O241 O 0.6882(5) 0.2523(2) 0.4653(4) 0.0187(15) Uani 1 1 d . . .
O142 O 0.6566(6) -0.0669(2) 0.7370(4) 0.0238(17) Uani 1 1 d . . .
O242 O 0.7394(6) 0.1157(3) 0.5183(4) 0.0256(17) Uani 1 1 d . . .
O143 O 0.7153(5) -0.0989(2) 0.8729(4) 0.0219(16) Uani 1 1 d . . .
O243 O 0.8471(5) 0.1891(2) 0.5065(3) 0.0183(15) Uani 1 1 d . . .
O144 O 0.5334(5) -0.1279(2) 0.7732(3) 0.0161(15) Uani 1 1 d . . .
O244 O 0.6738(5) 0.1704(2) 0.3916(3) 0.0147(14) Uani 1 1 d . . .
O151 O 0.6751(5) 0.0146(3) 1.0054(4) 0.0233(17) Uani 1 1 d . . .
O251 O 0.7903(6) 0.2839(2) 0.6711(4) 0.0253(17) Uani 1 1 d . . .
O152 O 0.7926(5) 0.0429(2) 0.8448(4) 0.0191(15) Uani 1 1 d . . .
O252 O 0.8367(6) 0.1469(3) 0.7056(4) 0.0264(18) Uani 1 1 d . . .
O153 O 0.8255(5) -0.0170(2) 0.9557(4) 0.0203(16) Uani 1 1 d . . .
O253 O 0.9240(6) 0.2167(3) 0.6616(4) 0.0290(19) Uani 1 1 d . . .
O161 O 0.4565(5) 0.0207(2) 0.8808(3) 0.0166(15) Uani 1 1 d . . .
O261 O 0.5518(5) 0.2534(2) 0.5831(3) 0.0172(15) Uani 1 1 d . . .
O162 O 0.5899(5) 0.0481(2) 0.7261(3) 0.0130(14) Uani 1 1 d . . .
O262 O 0.6197(5) 0.1195(2) 0.6356(3) 0.0125(14) Uani 1 1 d . . .
O171 O 0.8154(6) 0.1477(3) 1.0850(4) 0.0285(18) Uani 1 1 d . . .
O271 O 0.8930(5) 0.2832(2) 0.9123(4) 0.0179(15) Uani 1 1 d . . .
O072 O 0.8445(5) 0.1442(2) 0.8770(3) 0.0127(14) Uani 1 1 d . . .
O173 O 0.9686(5) 0.1352(2) 1.0325(4) 0.0256(17) Uani 1 1 d . . .
O273 O 1.0019(5) 0.2065(2) 0.9220(3) 0.0193(16) Uani 1 1 d . . .
O074 O 0.8397(5) 0.2053(2) 0.9736(4) 0.0181(15) Uani 1 1 d . . .
O181 O 0.0631(5) 0.0173(2) 0.5755(4) 0.0227(16) Uani 1 1 d . . .
O281 O 0.1253(5) 0.1604(2) 0.4049(4) 0.0213(16) Uani 1 1 d . . .
O082 O 0.3084(5) 0.0557(2) 0.5185(3) 0.0126(14) Uani 1 1 d . . .
O183 O 0.1491(5) -0.0072(2) 0.4725(4) 0.0219(16) Uani 1 1 d . . .
O283 O 0.1701(5) 0.0749(2) 0.3708(4) 0.0214(16) Uani 1 1 d . . .
O084 O 0.1281(5) 0.0864(2) 0.5009(3) 0.0143(14) Uani 1 1 d . . .
O411 O 0.5338(6) 0.2152(2) 0.2829(4) 0.0250(17) Uani 1 1 d . . .
O413 O 0.6541(6) 0.1579(2) 0.2436(4) 0.0237(17) Uani 1 1 d . . .
N100 N 0.7789(7) 0.0003(3) 0.7076(5) 0.022(2) Uani 1 1 d . . .
C101 C 0.8274(8) 0.0431(4) 0.6893(6) 0.024(2) Uani 1 1 d . . .
C102 C 0.9370(8) 0.0325(4) 0.6995(6) 0.025(2) Uani 1 1 d . . .
C103 C 0.9919(9) 0.0746(4) 0.6881(6) 0.028(3) Uani 1 1 d . . .
N104 N 0.9496(7) 0.0944(3) 0.6111(5) 0.024(2) Uani 1 1 d . . .
N200 N 0.3245(8) 0.3005(3) 0.7177(5) 0.030(2) Uani 1 1 d . . .
C201 C 0.3108(9) 0.2615(4) 0.7695(6) 0.030(3) Uani 1 1 d . . .
C202 C 0.3774(9) 0.2710(4) 0.8457(6) 0.027(3) Uani 1 1 d . . .
C203 C 0.3672(9) 0.2291(4) 0.8914(7) 0.031(3) Uani 1 1 d . . .
N204 N 0.4399(7) 0.2349(4) 0.9670(5) 0.035(3) Uani 1 1 d . . .
O01W O 0.6471(6) 0.2506(3) 0.9772(4) 0.0275(18) Uani 1 1 d . . .
O02W O 0.6182(6) 0.0051(3) 0.5578(4) 0.0263(17) Uani 1 1 d . . .
O03W O 0.5467(6) 0.8105(3) 0.9035(4) 0.034(2) Uani 1 1 d . . .
O04W O 0.3499(6) 0.9168(3) 0.8980(4) 0.0278(18) Uani 1 1 d . . .
O05W O 0.9832(6) 0.0975(3) 0.8582(4) 0.0305(18) Uani 1 1 d . . .
O06W O 0.3276(5) 0.0768(3) 0.9556(4) 0.0231(17) Uani 1 1 d . . .
O07W O 0.9496(6) 0.9923(3) 0.1043(4) 0.040(2) Uani 1 1 d . . .
O08W O 0.6687(6) 0.3321(3) 0.5484(4) 0.0267(18) Uani 1 1 d . . .
O09W O 0.1360(7) 0.2599(4) 0.6203(5) 0.053(3) Uani 1 1 d . . .
O10W O 0.6041(6) 0.4481(3) 0.6647(5) 0.035(2) Uani 1 1 d . . .
O11W O 0.1697(6) 0.1354(3) 0.9056(4) 0.0332(19) Uani 1 1 d . . .
O12W O 0.2404(7) 0.1633(3) 0.2729(4) 0.037(2) Uani 1 1 d . . .
O13W O 0.1836(7) 0.0137(3) 0.8114(5) 0.043(2) Uani 1 1 d . . .
O14W O 0.1227(7) 0.1913(3) 0.7835(5) 0.049(2) Uani 1 1 d . . .
O15W O 0.1230(7) 0.8889(3) 0.7107(5) 0.046(2) Uani 1 1 d . . .
O16W O 0.5268(7) 0.3695(3) 0.7092(5) 0.051(3) Uani 1 1 d . . .
O17W O 0.9235(8) 0.1049(4) 0.4392(6) 0.072(4) Uani 1 1 d . . .
O18W O 0.0893(8) 0.1635(3) 0.6166(6) 0.058(3) 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
Mo11 0.0129(4) 0.0066(4) 0.0122(4) -0.0005(3) 0.0023(3) -0.0002(3)
Mo12 0.0113(4) 0.0070(4) 0.0126(4) 0.0003(3) 0.0026(3) 0.0006(3)
Mo13 0.0130(4) 0.0065(4) 0.0126(4) -0.0007(3) 0.0006(3) 0.0007(3)
Mo14 0.0125(4) 0.0061(4) 0.0150(4) -0.0002(3) 0.0015(3) 0.0002(3)
Mo15 0.0131(4) 0.0081(4) 0.0136(4) -0.0007(3) 0.0003(3) -0.0003(3)
Mo16 0.0110(4) 0.0064(4) 0.0119(4) -0.0001(3) 0.0004(3) 0.0002(3)
Mo17 0.0177(5) 0.0093(4) 0.0123(4) -0.0005(3) -0.0005(3) -0.0031(3)
Mo18 0.0101(4) 0.0105(4) 0.0145(4) 0.0005(3) 0.0003(3) -0.0002(3)
Mo21 0.0124(4) 0.0069(4) 0.0114(4) -0.0009(3) 0.0024(3) -0.0013(3)
Mo22 0.0108(4) 0.0084(4) 0.0114(4) 0.0003(3) 0.0022(3) 0.0012(3)
Mo23 0.0123(4) 0.0091(4) 0.0118(4) -0.0021(3) 0.0031(3) -0.0007(3)
Mo24 0.0126(4) 0.0122(4) 0.0129(4) -0.0016(3) 0.0025(3) 0.0006(3)
Mo25 0.0120(4) 0.0122(4) 0.0124(4) -0.0017(3) 0.0011(3) -0.0004(3)
Mo26 0.0109(4) 0.0086(4) 0.0103(4) 0.0003(3) 0.0015(3) -0.0006(3)
Mo27 0.0129(4) 0.0091(4) 0.0118(4) -0.0014(3) 0.0012(3) -0.0026(3)
Mo28 0.0113(4) 0.0118(4) 0.0131(4) -0.0005(3) 0.0012(3) -0.0005(3)
Mo31 0.0106(4) 0.0061(4) 0.0110(4) -0.0005(3) 0.0012(3) -0.0001(3)
Mo41 0.0148(4) 0.0072(4) 0.0130(4) 0.0002(3) 0.0023(3) -0.0015(3)
O101 0.014(3) 0.007(3) 0.016(3) 0.001(3) -0.002(3) 0.000(3)
O201 0.014(3) 0.011(3) 0.010(3) -0.005(2) -0.001(3) -0.004(3)
O102 0.014(3) 0.009(3) 0.011(3) 0.000(2) 0.001(3) -0.003(3)
O202 0.008(3) 0.015(4) 0.014(3) 0.004(3) -0.003(3) 0.002(3)
O103 0.017(4) 0.004(3) 0.014(3) -0.001(2) 0.000(3) 0.001(3)
O203 0.006(3) 0.011(3) 0.014(3) -0.003(3) 0.002(3) 0.001(3)
O104 0.008(3) 0.003(3) 0.018(3) 0.000(2) -0.003(3) 0.003(3)
O204 0.012(3) 0.015(4) 0.014(3) 0.000(3) 0.003(3) -0.002(3)
O105 0.017(4) 0.004(3) 0.012(3) 0.001(2) 0.000(3) -0.001(3)
O205 0.009(3) 0.012(3) 0.018(3) 0.002(3) 0.004(3) -0.002(3)
O106 0.014(3) 0.008(3) 0.018(3) -0.003(3) 0.000(3) 0.000(3)
O206 0.014(3) 0.018(4) 0.013(3) 0.000(3) 0.004(3) 0.001(3)
O107 0.018(4) 0.015(4) 0.015(3) 0.001(3) 0.000(3) -0.001(3)
O207 0.016(4) 0.020(4) 0.015(3) -0.006(3) 0.002(3) -0.005(3)
O108 0.018(4) 0.003(3) 0.021(3) 0.003(3) 0.006(3) 0.001(3)
O208 0.015(4) 0.013(4) 0.018(3) -0.002(3) 0.006(3) 0.000(3)
O109 0.015(4) 0.007(3) 0.020(3) 0.000(3) -0.002(3) 0.002(3)
O209 0.016(4) 0.022(4) 0.014(3) 0.003(3) 0.003(3) -0.001(3)
O111 0.025(4) 0.003(3) 0.021(4) -0.001(3) 0.002(3) 0.004(3)
O211 0.024(4) 0.011(4) 0.022(4) 0.007(3) 0.008(3) 0.001(3)
O012 0.018(4) 0.006(3) 0.023(4) 0.003(3) 0.010(3) 0.001(3)
O013 0.018(4) 0.013(4) 0.017(3) -0.005(3) 0.006(3) -0.002(3)
O121 0.017(4) 0.012(4) 0.026(4) 0.002(3) 0.002(3) 0.004(3)
O221 0.011(3) 0.012(4) 0.022(4) 0.003(3) 0.007(3) 0.004(3)
O022 0.015(3) 0.006(3) 0.015(3) 0.000(2) 0.002(3) 0.002(3)
O023 0.015(4) 0.011(3) 0.017(3) -0.005(3) 0.002(3) 0.005(3)
O131 0.023(4) 0.025(4) 0.019(4) 0.003(3) 0.005(3) 0.000(3)
O132 0.016(4) 0.026(4) 0.017(3) -0.005(3) 0.003(3) -0.002(3)
O232 0.018(4) 0.017(4) 0.024(4) 0.002(3) 0.002(3) 0.005(3)
O133 0.018(4) 0.019(4) 0.018(4) -0.001(3) -0.001(3) 0.000(3)
O233 0.013(3) 0.016(4) 0.019(3) -0.003(3) 0.007(3) -0.002(3)
O141 0.030(4) 0.023(4) 0.021(4) -0.005(3) 0.010(3) -0.005(3)
O241 0.018(4) 0.015(4) 0.022(4) 0.007(3) 0.004(3) 0.001(3)
O142 0.031(4) 0.013(4) 0.030(4) -0.001(3) 0.013(3) 0.000(3)
O242 0.029(4) 0.021(4) 0.024(4) -0.001(3) 0.004(3) 0.004(3)
O143 0.019(4) 0.015(4) 0.026(4) 0.000(3) -0.001(3) 0.002(3)
O243 0.014(4) 0.023(4) 0.016(3) -0.005(3) 0.002(3) 0.003(3)
O144 0.025(4) 0.008(3) 0.014(3) -0.002(3) 0.004(3) -0.002(3)
O244 0.019(4) 0.008(3) 0.017(3) -0.004(3) 0.006(3) -0.001(3)
O151 0.029(4) 0.022(4) 0.020(4) 0.003(3) 0.009(3) 0.002(3)
O251 0.035(5) 0.013(4) 0.028(4) 0.003(3) 0.008(3) -0.001(3)
O152 0.013(4) 0.022(4) 0.022(4) -0.008(3) 0.005(3) -0.003(3)
O252 0.029(4) 0.017(4) 0.029(4) -0.003(3) 0.003(3) 0.003(3)
O153 0.023(4) 0.007(3) 0.025(4) -0.002(3) -0.001(3) 0.001(3)
O253 0.024(4) 0.046(5) 0.016(4) -0.001(3) 0.005(3) 0.000(4)
O161 0.014(4) 0.011(3) 0.019(3) -0.005(3) -0.004(3) 0.001(3)
O261 0.021(4) 0.015(4) 0.016(3) 0.003(3) 0.005(3) -0.003(3)
O162 0.016(4) 0.006(3) 0.015(3) -0.003(3) 0.003(3) 0.000(3)
O262 0.009(3) 0.010(3) 0.015(3) -0.008(3) -0.001(3) 0.000(3)
O171 0.045(5) 0.017(4) 0.024(4) -0.001(3) 0.012(4) -0.005(4)
O271 0.023(4) 0.014(4) 0.017(3) -0.001(3) 0.006(3) -0.003(3)
O072 0.019(4) 0.002(3) 0.019(3) -0.003(2) 0.008(3) -0.004(3)
O173 0.023(4) 0.018(4) 0.027(4) 0.001(3) -0.005(3) 0.000(3)
O273 0.017(4) 0.018(4) 0.016(3) -0.003(3) -0.006(3) -0.002(3)
O074 0.016(4) 0.019(4) 0.018(3) -0.009(3) 0.004(3) -0.001(3)
O181 0.027(4) 0.018(4) 0.025(4) 0.003(3) 0.011(3) 0.007(3)
O281 0.030(4) 0.016(4) 0.017(4) 0.000(3) 0.006(3) 0.005(3)
O082 0.011(3) 0.011(3) 0.013(3) 0.004(3) -0.002(3) -0.001(3)
O183 0.021(4) 0.018(4) 0.022(4) -0.002(3) -0.001(3) -0.001(3)
O283 0.025(4) 0.013(4) 0.025(4) -0.006(3) 0.005(3) -0.005(3)
O084 0.008(3) 0.020(4) 0.015(3) -0.002(3) 0.004(3) 0.001(3)
O411 0.030(4) 0.011(4) 0.031(4) -0.003(3) 0.004(3) -0.008(3)
O413 0.036(5) 0.022(4) 0.011(3) -0.003(3) 0.003(3) -0.008(3)
N100 0.022(5) 0.008(4) 0.038(5) -0.009(4) 0.011(4) -0.012(4)
C101 0.024(6) 0.015(5) 0.037(6) 0.005(5) 0.016(5) 0.003(5)
C102 0.029(6) 0.021(6) 0.022(5) -0.010(4) 0.002(5) -0.006(5)
C103 0.029(6) 0.028(7) 0.027(6) -0.009(5) 0.010(5) -0.011(5)
N104 0.020(5) 0.024(5) 0.030(5) 0.000(4) 0.009(4) -0.003(4)
N200 0.045(6) 0.027(5) 0.024(5) 0.001(4) 0.016(5) 0.010(5)
C201 0.039(7) 0.028(7) 0.020(6) 0.004(5) 0.003(5) 0.001(5)
C202 0.035(7) 0.018(6) 0.029(6) 0.002(5) 0.015(5) 0.004(5)
C203 0.025(6) 0.033(7) 0.039(7) 0.008(5) 0.016(5) 0.008(5)
N204 0.034(6) 0.040(6) 0.037(6) 0.022(5) 0.019(5) 0.021(5)
O01W 0.032(5) 0.025(4) 0.029(4) 0.001(3) 0.014(4) -0.007(4)
O02W 0.028(4) 0.024(4) 0.029(4) -0.011(3) 0.011(3) -0.002(3)
O03W 0.047(5) 0.026(5) 0.030(4) 0.007(3) 0.014(4) 0.003(4)
O04W 0.035(5) 0.024(4) 0.028(4) -0.001(3) 0.015(4) 0.004(4)
O05W 0.027(4) 0.024(4) 0.041(5) -0.004(4) 0.011(4) -0.002(4)
O06W 0.030(4) 0.024(4) 0.018(4) 0.004(3) 0.011(3) -0.003(3)
O07W 0.037(5) 0.044(6) 0.033(5) 0.007(4) 0.004(4) 0.001(4)
O08W 0.028(4) 0.023(4) 0.028(4) -0.004(3) 0.006(3) -0.001(3)
O09W 0.050(6) 0.064(7) 0.043(6) -0.008(5) 0.012(5) 0.001(5)
O10W 0.033(5) 0.026(5) 0.049(5) -0.002(4) 0.017(4) -0.002(4)
O11W 0.035(5) 0.033(5) 0.032(4) 0.003(4) 0.010(4) 0.008(4)
O12W 0.047(6) 0.036(5) 0.030(4) 0.008(4) 0.013(4) 0.003(4)
O13W 0.047(6) 0.030(5) 0.059(6) -0.004(4) 0.026(5) -0.007(4)
O14W 0.060(7) 0.029(5) 0.050(6) 0.011(4) 0.006(5) 0.002(5)
O15W 0.041(6) 0.027(5) 0.066(6) 0.001(4) 0.011(5) 0.001(4)
O16W 0.060(7) 0.029(5) 0.055(6) 0.012(4) 0.003(5) -0.003(5)
O17W 0.040(6) 0.110(10) 0.068(7) 0.043(7) 0.021(5) 0.024(6)
O18W 0.050(6) 0.042(6) 0.090(8) 0.005(5) 0.033(6) -0.002(5)