#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2002976.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_2002976
_journal_name_full               'Acta Crystallographica, Section B'
_journal_volume                  55
_journal_year     1999
_journal_page_first     573
_journal_page_last     590
_publ_section_title
;
Crystal Engineering Using Bis-phenols: Interwoven Ladders, Sheet and
Framework Structures in the Binary Adducts of 4,4'-Sulfonyldiphenol
with Pyrazine (2/1), 4,4'-Bipyridyl (1/1), trans-1,2-Bis(4-pyridyl)ethylene
(1/1), 1,2-Bis(4-pyridyl)ethane (1/1) and 4,4'-Trimethylenedipyridine (1/1),
and in 4,4'-Sulfonyldiphenol-4,4'-Trimethylenedipiperidine-Water (2/2/1).
;
loop_
    _publ_author_name
    'Ferguson, George'
    'Glidewell, Christopher'
    'Gregson, Richard M.'
    'Lavender, Emma S.'
_chemical_name_systematic
;
4,4'-Sulfonyldiphenol-4,4'-trimethylenedipiperidine-water (2/2/1).
;
_chemical_name_common     ?
_chemical_formula_moiety     '2(C13 H27 N2), 2(C12 H9 O4 S), H2 O'
_chemical_formula_sum     'C50 H74 N4 O9 S2'
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_weight     939.25
_symmetry_cell_setting     orthorhombic
_symmetry_space_group_name_H-M     'P 21 21 21'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x+1/2, -y, z+1/2'
    'x+1/2, -y+1/2, -z'
    '-x, y+1/2, -z+1/2'
_cell_length_a     12.2739(10)
_cell_length_b     19.454(2)
_cell_length_c     20.6251(13)
_cell_angle_alpha     90.00
_cell_angle_beta     90.00
_cell_angle_gamma     90.00
_cell_volume     4924.7(8)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     25
_cell_measurement_theta_min     9.45
_cell_measurement_theta_max     17.50
_cell_measurement_temperature     294.0(10)
_exptl_crystal_description     plate
_exptl_crystal_colour     colourless
_exptl_crystal_size_max     .40
_exptl_crystal_size_mid     .38
_exptl_crystal_size_min     .19
_exptl_crystal_size_rad     ?
_exptl_crystal_density_diffrn     1.267
_exptl_crystal_density_meas     'not measured'
_exptl_crystal_density_method     ?
_exptl_crystal_F_000     2024
_exptl_absorpt_coefficient_mu     0.167
_exptl_absorpt_correction_type     gaussian
_exptl_absorpt_process_details     'ABSO in NRCVAX (Gabe et al., 1989)'
_exptl_absorpt_correction_T_min     .9431
_exptl_absorpt_correction_T_max     .9718
_diffrn_ambient_temperature     294.0(10)
_diffrn_radiation_type     'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_radiation_source     'X-ray tube'
_diffrn_radiation_monochromator     graphite
_diffrn_measurement_device_type     'Enraf-Nonius CAD-4'
_diffrn_measurement_method     '\q/2\q'
_diffrn_reflns_number     9558
_diffrn_reflns_av_R_equivalents     0.019
_diffrn_reflns_av_sigmaI/netI     0.0437
_diffrn_reflns_theta_min     2.09
_diffrn_reflns_theta_max     25.20
_diffrn_reflns_theta_full     25.20
_diffrn_measured_fraction_theta_max     0.996
_diffrn_measured_fraction_theta_full     0.996
_diffrn_reflns_limit_h_min     0
_diffrn_reflns_limit_h_max     14
_diffrn_reflns_limit_k_min     0
_diffrn_reflns_limit_k_max     23
_diffrn_reflns_limit_l_min     -24
_diffrn_reflns_limit_l_max     24
_diffrn_standards_number     3
_diffrn_standards_interval_time     120
_diffrn_standards_decay_%     2.2
loop_
    _diffrn_standard_refln_index_h
    _diffrn_standard_refln_index_k
    _diffrn_standard_refln_index_l
    0 3 9
    0 -3 9
    2 6 -7
_reflns_number_total     8866
_reflns_number_gt     5888
_reflns_threshold_expression     >2\s(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0769
_refine_ls_R_factor_gt     0.0416
_refine_ls_wR_factor_ref     0.1031
_refine_ls_goodness_of_fit_ref     1.031
_refine_ls_restrained_S_all     1.031
_refine_ls_number_reflns     8866
_refine_ls_number_parameters     595
_refine_ls_number_restraints     2
_refine_ls_hydrogen_treatment     mixed
_refine_ls_weighting_scheme
         'calc w=1/[\s^2^(Fo^2^)+(0.0509P)^2^+0.2197P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_shift/su_max     0.000
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     0.213
_refine_diff_density_min     -0.174
_refine_ls_extinction_method     none
_refine_ls_extinction_coef     ?
_refine_ls_abs_structure_details     'Flack (1983)'
_refine_ls_abs_structure_Flack     0.06(6)
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'
    'S' 'S' 0.1246 0.1234
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
##      'NRCVAX96, ORTEP (Johnson, 1976), PLATON (Spek, 1998)'
##      'NRCVAX96, SHELXL97 and WordPerfect macro PRPCIF97 (Ferguson, 1997)'
loop_
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_adp_type
    _atom_site_calc_flag
    _atom_site_refinement_flags
    _atom_site_occupancy
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    _atom_site_type_symbol
    S1 0.27531(7) -0.19807(4) 0.27723(3) 0.0428(2) Uani d . 1 . . S
    O11 0.39129(18) -0.21011(11) 0.27806(10) 0.0586(6) Uani d . 1 . . O
    O12 0.2023(2) -0.25561(9) 0.28438(10) 0.0596(6) Uani d . 1 . . O
    O14 0.16741(18) -0.05697(11) 0.03495(9) 0.0565(6) Uani d . 1 . . O
    O24 0.1737(2) -0.00532(13) 0.48713(11) 0.0685(7) Uani d . 1 . . O
    C11 0.2421(2) -0.15683(14) 0.20468(13) 0.0364(7) Uani d . 1 . . C
    C12 0.3215(3) -0.11791(15) 0.17283(13) 0.0453(7) Uani d . 1 . . C
    C13 0.2968(3) -0.08503(15) 0.11587(15) 0.0480(8) Uani d . 1 . . C
    C14 0.1922(3) -0.08812(14) 0.08887(13) 0.0409(7) Uani d . 1 . . C
    C15 0.1145(3) -0.12753(14) 0.12217(13) 0.0418(7) Uani d . 1 . . C
    C16 0.1382(2) -0.16106(14) 0.17936(13) 0.0389(7) Uani d . 1 . . C
    C21 0.2462(2) -0.13902(14) 0.33920(13) 0.0378(7) Uani d . 1 . . C
    C22 0.1404(3) -0.13217(15) 0.36118(13) 0.0443(8) Uani d . 1 . . C
    C23 0.1170(3) -0.08660(16) 0.41049(14) 0.0496(8) Uani d . 1 . . C
    C24 0.1998(3) -0.04747(15) 0.43871(13) 0.0458(8) Uani d . 1 . . C
    C25 0.3053(3) -0.05465(15) 0.41536(13) 0.0448(8) Uani d . 1 . . C
    C26 0.3280(3) -0.09989(15) 0.36626(13) 0.0418(7) Uani d . 1 . . C
    S2 -0.27711(7) 0.19832(4) -0.22331(3) 0.0440(2) Uani d . 1 . . S
    O21 -0.39419(18) 0.20863(11) -0.22233(9) 0.0564(6) Uani d . 1 . . O
    O22 -0.2095(2) 0.25765(9) -0.21263(10) 0.0614(6) Uani d . 1 . . O
    O34 -0.16266(19) 0.07174(13) -0.47181(10) 0.0632(6) Uani d . 1 . . O
    O44 -0.17196(17) -0.01457(10) -0.03228(8) 0.0462(5) Uani d . 1 . . O
    C31 -0.2431(2) 0.16176(14) -0.29861(14) 0.0376(7) Uani d . 1 . . C
    C32 -0.3202(3) 0.12321(14) -0.33100(13) 0.0432(7) Uani d . 1 . . C
    C33 -0.2951(3) 0.09254(15) -0.38903(14) 0.0454(8) Uani d . 1 . . C
    C34 -0.1921(3) 0.10021(15) -0.41563(14) 0.0442(8) Uani d . 1 . . C
    C35 -0.1154(3) 0.13890(16) -0.38281(15) 0.0510(8) Uani d . 1 . . C
    C36 -0.1403(3) 0.16956(16) -0.32433(14) 0.0497(8) Uani d . 1 . . C
    C41 -0.2454(2) 0.13672(14) -0.16463(13) 0.0384(7) Uani d . 1 . . C
    C42 -0.1469(2) 0.13835(15) -0.13192(13) 0.0420(7) Uani d . 1 . . C
    C43 -0.1235(2) 0.08859(15) -0.08654(14) 0.0424(7) Uani d . 1 . . C
    C44 -0.1968(2) 0.03495(14) -0.07293(12) 0.0372(7) Uani d . 1 . . C
    C45 -0.2962(3) 0.03531(15) -0.10615(14) 0.0477(8) Uani d . 1 . . C
    C46 -0.3194(3) 0.08507(15) -0.15161(14) 0.0478(8) Uani d . 1 . . C
    N51 0.0012(2) 0.06171(12) 0.20704(11) 0.0545(7) Uani d . 1 . . N
    C52 0.0786(3) 0.01648(16) 0.23892(15) 0.0572(10) Uani d . 1 . . C
    C53 0.1457(3) 0.05840(16) 0.28533(15) 0.0516(8) Uani d . 1 . . C
    C54 0.0781(2) 0.09618(15) 0.33613(13) 0.0436(7) Uani d . 1 . . C
    C55 -0.0124(3) 0.13589(14) 0.30235(14) 0.0494(8) Uani d . 1 . . C
    C56 -0.0748(3) 0.09270(17) 0.25382(16) 0.0555(9) Uani d . 1 . . C
    C57 0.1501(3) 0.14114(16) 0.37901(15) 0.0543(9) Uani d . 1 . . C
    C58 0.0948(3) 0.17584(17) 0.43601(16) 0.0608(9) Uani d . 1 . . C
    C59 0.1745(3) 0.21886(16) 0.47515(14) 0.0523(8) Uani d . 1 . . C
    N61 0.0841(2) 0.38003(12) 0.60938(12) 0.0496(7) Uani d . 1 . . N
    C62 -0.0067(3) 0.34366(16) 0.57560(15) 0.0563(9) Uani d . 1 . . C
    C63 0.0360(3) 0.30414(16) 0.51834(14) 0.0528(8) Uani d . 1 . . C
    C64 0.1274(3) 0.25476(15) 0.53502(14) 0.0469(8) Uani d . 1 . . C
    C65 0.2144(3) 0.29273(16) 0.57249(14) 0.0526(8) Uani d . 1 . . C
    C66 0.1715(3) 0.33153(17) 0.63008(15) 0.0572(9) Uani d . 1 . . C
    N71 -0.0132(2) 0.45270(13) -0.28815(12) 0.0592(7) Uani d . 1 . . N
    C72 0.0591(4) 0.50063(19) -0.25359(17) 0.0739(13) Uani d . 1 . . C
    C73 0.1334(3) 0.46272(17) -0.21021(16) 0.0608(9) Uani d . 1 . . C
    C74 0.0745(3) 0.41753(16) -0.16111(15) 0.0544(9) Uani d . 1 . . C
    C75 -0.0042(3) 0.37162(18) -0.19824(18) 0.0705(10) Uani d . 1 . . C
    C76 -0.0766(3) 0.4111(2) -0.2419(2) 0.0807(13) Uani d . 1 . . C
    C77 0.1535(3) 0.37766(16) -0.11958(14) 0.0583(9) Uani d . 1 . . C
    C78 0.1011(3) 0.32636(18) -0.07305(17) 0.0677(10) Uani d . 1 . . C
    C79 0.1823(3) 0.28940(16) -0.03086(14) 0.0594(9) Uani d . 1 . . C
    N81 0.0933(3) 0.16182(14) 0.13118(12) 0.0607(8) Uani d . 1 . . N
    C82 0.0029(3) 0.19326(16) 0.09429(15) 0.0585(9) Uani d . 1 . . C
    C83 0.0439(3) 0.25142(17) 0.05200(15) 0.0596(9) Uani d . 1 . . C
    C84 0.1372(3) 0.23045(15) 0.00811(14) 0.0496(8) Uani d . 1 . . C
    C85 0.2255(3) 0.19450(17) 0.04827(15) 0.0564(8) Uani d . 1 . . C
    C86 0.1835(3) 0.13743(16) 0.08988(17) 0.0590(9) Uani d . 1 . . C
    O9 -0.0152(2) 0.02220(13) 0.05933(12) 0.0636(7) Uani d D 1 . . O
    H24 0.2295 0.0091 0.5043 0.103 Uiso calc R 1 . . H
    H12 0.3912 -0.1143 0.1903 0.054 Uiso calc R 1 . . H
    H13 0.3508 -0.0601 0.0947 0.058 Uiso calc R 1 . . H
    H15 0.0447 -0.1312 0.1051 0.050 Uiso calc R 1 . . H
    H16 0.0847 -0.1863 0.2007 0.047 Uiso calc R 1 . . H
    H22 0.0850 -0.1583 0.3427 0.053 Uiso calc R 1 . . H
    H23 0.0456 -0.0819 0.4250 0.060 Uiso calc R 1 . . H
    H25 0.3612 -0.0285 0.4332 0.054 Uiso calc R 1 . . H
    H26 0.3990 -0.1042 0.3511 0.050 Uiso calc R 1 . . H
    H34 -0.2140 0.0500 -0.4868 0.095 Uiso calc R 1 . . H
    H32 -0.3895 0.1180 -0.3134 0.052 Uiso calc R 1 . . H
    H33 -0.3474 0.0665 -0.4106 0.054 Uiso calc R 1 . . H
    H35 -0.0462 0.1443 -0.4004 0.061 Uiso calc R 1 . . H
    H36 -0.0880 0.1953 -0.3025 0.060 Uiso calc R 1 . . H
    H42 -0.0968 0.1730 -0.1406 0.050 Uiso calc R 1 . . H
    H43 -0.0576 0.0905 -0.0644 0.051 Uiso calc R 1 . . H
    H45 -0.3475 0.0014 -0.0974 0.057 Uiso calc R 1 . . H
    H46 -0.3855 0.0839 -0.1737 0.057 Uiso calc R 1 . . H
    H51 -0.0368 0.0376 0.1774 0.065 Uiso calc R 1 . . H
    H52A 0.1255 -0.0050 0.2070 0.069 Uiso calc R 1 . . H
    H52B 0.0401 -0.0194 0.2622 0.069 Uiso calc R 1 . . H
    H53A 0.1876 0.0918 0.2609 0.062 Uiso calc R 1 . . H
    H53B 0.1968 0.0283 0.3072 0.062 Uiso calc R 1 . . H
    H54 0.0438 0.0615 0.3639 0.052 Uiso calc R 1 . . H
    H55A -0.0628 0.1532 0.3347 0.059 Uiso calc R 1 . . H
    H55B 0.0190 0.1751 0.2802 0.059 Uiso calc R 1 . . H
    H56A -0.1144 0.0568 0.2763 0.067 Uiso calc R 1 . . H
    H56B -0.1271 0.1212 0.2311 0.067 Uiso calc R 1 . . H
    H57A 0.2090 0.1129 0.3956 0.065 Uiso calc R 1 . . H
    H57B 0.1825 0.1765 0.3521 0.065 Uiso calc R 1 . . H
    H58A 0.0628 0.1411 0.4638 0.073 Uiso calc R 1 . . H
    H58B 0.0366 0.2051 0.4202 0.073 Uiso calc R 1 . . H
    H59A 0.2053 0.2536 0.4468 0.063 Uiso calc R 1 . . H
    H59B 0.2338 0.1894 0.4891 0.063 Uiso calc R 1 . . H
    H61A 0.1126 0.4118 0.5826 0.060 Uiso calc R 1 . . H
    H61B 0.0575 0.4020 0.6444 0.060 Uiso calc R 1 . . H
    H62A -0.0603 0.3769 0.5611 0.068 Uiso calc R 1 . . H
    H62B -0.0421 0.3123 0.6055 0.068 Uiso calc R 1 . . H
    H63A 0.0621 0.3365 0.4861 0.063 Uiso calc R 1 . . H
    H63B -0.0235 0.2784 0.4991 0.063 Uiso calc R 1 . . H
    H64 0.0973 0.2192 0.5635 0.056 Uiso calc R 1 . . H
    H65A 0.2685 0.2599 0.5872 0.063 Uiso calc R 1 . . H
    H65B 0.2505 0.3248 0.5436 0.063 Uiso calc R 1 . . H
    H66A 0.1425 0.2994 0.6617 0.069 Uiso calc R 1 . . H
    H66B 0.2303 0.3570 0.6503 0.069 Uiso calc R 1 . . H
    H71 -0.0590 0.4766 -0.3138 0.071 Uiso calc R 1 . . H
    H72A 0.0157 0.5326 -0.2284 0.089 Uiso calc R 1 . . H
    H72B 0.1012 0.5269 -0.2847 0.089 Uiso calc R 1 . . H
    H73A 0.1786 0.4955 -0.1871 0.073 Uiso calc R 1 . . H
    H73B 0.1811 0.4341 -0.2363 0.073 Uiso calc R 1 . . H
    H74 0.0317 0.4475 -0.1326 0.065 Uiso calc R 1 . . H
    H75A 0.0371 0.3388 -0.2237 0.085 Uiso calc R 1 . . H
    H75B -0.0483 0.3460 -0.1676 0.085 Uiso calc R 1 . . H
    H76A -0.1232 0.3796 -0.2655 0.097 Uiso calc R 1 . . H
    H76B -0.1228 0.4411 -0.2162 0.097 Uiso calc R 1 . . H
    H77A 0.1964 0.4100 -0.0945 0.070 Uiso calc R 1 . . H
    H77B 0.2031 0.3530 -0.1478 0.070 Uiso calc R 1 . . H
    H78A 0.0498 0.3506 -0.0455 0.081 Uiso calc R 1 . . H
    H78B 0.0606 0.2927 -0.0980 0.081 Uiso calc R 1 . . H
    H79A 0.2142 0.3224 -0.0012 0.071 Uiso calc R 1 . . H
    H79B 0.2404 0.2721 -0.0582 0.071 Uiso calc R 1 . . H
    H81A 0.1194 0.1929 0.1595 0.073 Uiso calc R 1 . . H
    H81B 0.0671 0.1261 0.1542 0.073 Uiso calc R 1 . . H
    H82A -0.0514 0.2107 0.1242 0.070 Uiso calc R 1 . . H
    H82B -0.0313 0.1586 0.0673 0.070 Uiso calc R 1 . . H
    H83A 0.0677 0.2889 0.0796 0.072 Uiso calc R 1 . . H
    H83B -0.0158 0.2682 0.0255 0.072 Uiso calc R 1 . . H
    H84 0.1086 0.1966 -0.0227 0.060 Uiso calc R 1 . . H
    H85A 0.2802 0.1762 0.0191 0.068 Uiso calc R 1 . . H
    H85B 0.2607 0.2283 0.0758 0.068 Uiso calc R 1 . . H
    H86A 0.1582 0.1001 0.0626 0.071 Uiso calc R 1 . . H
    H86B 0.2420 0.1201 0.1170 0.071 Uiso calc R 1 . . H
    H91 -0.058(3) 0.013(2) 0.0217(16) 0.095(10) Uiso d D 1 . . H
    H92 0.032(3) -0.0045(19) 0.0453(19) 0.095(10) Uiso d D 1 . . H
loop_
    _atom_site_aniso_label
    _atom_site_aniso_U_11
    _atom_site_aniso_U_22
    _atom_site_aniso_U_33
    _atom_site_aniso_U_12
    _atom_site_aniso_U_13
    _atom_site_aniso_U_23
    S1 0.0533(5) 0.0350(4) 0.0401(4) 0.0042(4) -0.0068(4) 0.0002(3)
    O11 0.0546(16) 0.0626(14) 0.0585(14) 0.0246(12) -0.0104(12) -0.0027(12)
    O12 0.0861(18) 0.0347(11) 0.0580(13) -0.0075(11) -0.0108(13) 0.0066(10)
    O14 0.0568(15) 0.0703(14) 0.0425(12) -0.0008(12) -0.0057(11) 0.0138(11)
    O24 0.0632(17) 0.0840(17) 0.0585(14) 0.0019(15) 0.0008(13) -0.0266(13)
    C11 0.044(2) 0.0349(15) 0.0305(15) 0.0012(14) -0.0024(13) -0.0069(13)
    C12 0.0364(19) 0.0537(18) 0.0458(17) -0.0039(16) -0.0050(15) -0.0014(15)
    C13 0.041(2) 0.0555(19) 0.0473(18) -0.0050(16) 0.0041(16) 0.0071(15)
    C14 0.045(2) 0.0434(16) 0.0347(15) 0.0015(15) -0.0011(15) 0.0000(13)
    C15 0.037(2) 0.0501(17) 0.0386(16) -0.0019(15) -0.0037(14) -0.0058(15)
    C16 0.0361(18) 0.0414(16) 0.0390(16) -0.0060(15) 0.0006(14) -0.0040(13)
    C21 0.041(2) 0.0408(16) 0.0315(15) 0.0015(14) -0.0032(13) 0.0014(13)
    C22 0.047(2) 0.0459(17) 0.0398(16) -0.0101(16) -0.0078(15) -0.0018(14)
    C23 0.039(2) 0.064(2) 0.0453(18) -0.0025(17) 0.0017(15) -0.0018(17)
    C24 0.053(2) 0.0500(18) 0.0342(15) 0.0028(16) -0.0022(15) -0.0024(14)
    C25 0.042(2) 0.0524(18) 0.0395(16) -0.0050(15) -0.0096(15) -0.0033(14)
    C26 0.0403(19) 0.0513(17) 0.0336(14) 0.0006(16) -0.0048(14) 0.0005(13)
    S2 0.0561(6) 0.0374(4) 0.0384(4) 0.0101(4) -0.0063(4) -0.0011(4)
    O21 0.0538(15) 0.0675(15) 0.0480(13) 0.0297(12) -0.0044(11) 0.0026(12)
    O22 0.0981(19) 0.0309(11) 0.0552(13) -0.0049(12) -0.0142(14) -0.0027(10)
    O34 0.0583(16) 0.0816(17) 0.0498(13) -0.0009(13) 0.0078(12) -0.0133(12)
    O44 0.0534(14) 0.0454(11) 0.0397(11) 0.0014(10) -0.0089(10) 0.0076(9)
    C31 0.040(2) 0.0372(15) 0.0352(16) 0.0009(14) -0.0046(13) 0.0028(14)
    C32 0.0373(19) 0.0500(18) 0.0422(16) 0.0030(15) -0.0018(14) 0.0012(14)
    C33 0.046(2) 0.0480(17) 0.0421(17) 0.0001(16) -0.0059(16) -0.0027(14)
    C34 0.049(2) 0.0483(17) 0.0350(15) 0.0079(16) -0.0001(16) 0.0019(14)
    C35 0.039(2) 0.065(2) 0.0499(19) -0.0093(17) 0.0052(16) 0.0011(17)
    C36 0.047(2) 0.0557(19) 0.0469(18) -0.0111(17) -0.0075(16) 0.0015(15)
    C41 0.046(2) 0.0369(16) 0.0325(15) 0.0053(14) -0.0023(13) -0.0019(13)
    C42 0.037(2) 0.0425(17) 0.0465(17) -0.0033(14) -0.0024(15) 0.0004(14)
    C43 0.0358(19) 0.0506(18) 0.0409(17) 0.0014(15) -0.0062(14) -0.0009(15)
    C44 0.0406(19) 0.0397(16) 0.0315(14) 0.0071(14) -0.0019(13) -0.0032(12)
    C45 0.045(2) 0.0457(17) 0.0528(18) -0.0076(15) -0.0043(16) 0.0012(14)
    C46 0.0405(19) 0.056(2) 0.0470(17) -0.0026(16) -0.0129(16) 0.0020(15)
    N51 0.066(2) 0.0460(14) 0.0518(15) -0.0097(15) -0.0123(14) -0.0032(12)
    C52 0.071(3) 0.0428(18) 0.058(2) 0.0011(18) 0.0022(19) -0.0070(16)
    C53 0.046(2) 0.0519(17) 0.0564(19) 0.0085(16) 0.0006(16) 0.0069(16)
    C54 0.0445(19) 0.0422(16) 0.0441(16) 0.0010(15) 0.0041(15) 0.0028(14)
    C55 0.046(2) 0.0443(16) 0.0582(18) 0.0022(15) 0.0022(16) 0.0002(14)
    C56 0.041(2) 0.055(2) 0.071(2) -0.0044(18) -0.0064(17) 0.0099(18)
    C57 0.053(2) 0.0535(19) 0.0560(19) -0.0044(17) -0.0001(17) -0.0022(16)
    C58 0.064(2) 0.060(2) 0.059(2) -0.0111(18) 0.0044(18) -0.0080(16)
    C59 0.054(2) 0.0536(19) 0.0492(18) 0.0008(17) -0.0046(17) 0.0036(15)
    N61 0.0531(18) 0.0459(15) 0.0498(15) -0.0001(13) -0.0034(13) 0.0020(12)
    C62 0.048(2) 0.0551(19) 0.066(2) -0.0022(17) -0.0121(17) 0.0024(17)
    C63 0.054(2) 0.0531(18) 0.0517(17) -0.0030(18) -0.0126(16) -0.0005(16)
    C64 0.060(2) 0.0400(16) 0.0409(16) -0.0055(16) -0.0021(16) 0.0077(13)
    C65 0.050(2) 0.0542(19) 0.0539(18) 0.0103(17) -0.0132(16) 0.0054(16)
    C66 0.054(2) 0.060(2) 0.058(2) 0.0104(18) -0.0146(17) 0.0011(17)
    N71 0.064(2) 0.0603(16) 0.0537(16) -0.0011(15) -0.0090(15) 0.0080(13)
    C72 0.096(4) 0.059(2) 0.067(2) -0.008(2) 0.004(2) 0.0018(19)
    C73 0.065(2) 0.0525(19) 0.065(2) -0.0159(18) -0.0055(19) 0.0050(17)
    C74 0.058(2) 0.0506(19) 0.0543(19) -0.0060(17) 0.0040(17) 0.0022(16)
    C75 0.056(2) 0.065(2) 0.090(3) -0.012(2) -0.003(2) 0.022(2)
    C76 0.063(3) 0.079(3) 0.100(3) -0.003(2) -0.011(2) 0.014(2)
    C77 0.071(3) 0.059(2) 0.0446(17) -0.0059(19) 0.0023(17) 0.0038(16)
    C78 0.074(3) 0.069(2) 0.060(2) 0.005(2) 0.013(2) 0.0151(18)
    C79 0.075(3) 0.059(2) 0.0444(17) -0.0036(19) 0.0034(18) 0.0025(16)
    N81 0.090(2) 0.0503(16) 0.0419(15) -0.0134(16) 0.0039(15) 0.0059(13)
    C82 0.063(2) 0.0523(18) 0.0596(19) 0.0058(19) 0.0120(18) 0.0031(17)
    C83 0.076(3) 0.0559(19) 0.0472(18) 0.0020(19) 0.0121(18) 0.0027(15)
    C84 0.061(2) 0.0453(18) 0.0428(17) -0.0014(16) 0.0031(16) -0.0034(14)
    C85 0.061(2) 0.0568(19) 0.0518(18) -0.0027(19) 0.0062(17) -0.0014(16)
    C86 0.054(2) 0.056(2) 0.067(2) 0.0025(18) -0.0023(19) 0.0017(17)
    O9 0.0613(17) 0.0634(15) 0.0659(15) -0.0018(14) -0.0165(13) -0.0049(12)
_cod_database_code 2002976