data_4000077
_journal_name_full 'Chemistry of Materials'
_journal_year    2001
_chemical_name_common  bis(guanidinium)(4,4'-biphenyldisulfonate).3(2,7-dimethyl
_chemical_formula_sum  'C75 H84 N9 O9 S3'
_chemical_formula_weight          1351.69
_symmetry_cell_setting            monoclinic
_symmetry_space_group_name_H-M    'Cm'
loop_
 _symmetry_equiv_pos_as_xyz
 'x, y, z'
 'x, -y, z'
 'x+1/2, y+1/2, z'
 'x+1/2, -y+1/2, z'
_cell_length_a                    13.8540(9)
_cell_length_b                    77.733(5)
_cell_length_c                    7.5814(5)
_cell_angle_alpha                 90.00
_cell_angle_beta                  121.0550(10)
_cell_angle_gamma                 90.00
_cell_volume                      6994.3(8)
_cell_formula_units_Z             4
_cell_measurement_temperature     173(2)
_cell_measurement_reflns_used     6578
_exptl_crystal_description        prism
_exptl_crystal_colour             colorless
_exptl_crystal_size_max           0.48
_exptl_crystal_size_mid           0.37
_exptl_crystal_size_min           0.31
_exptl_crystal_density_diffrn     1.284
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              2868
_exptl_absorpt_coefficient_mu     0.170
_exptl_absorpt_correction_type    simulated psi-scans
_exptl_absorpt_correction_T_min   0.9227
_exptl_absorpt_correction_T_max   0.9491
_exptl_absorpt_process_details    'SADABS, G. Sheldrick (1999)'
_diffrn_ambient_temperature       173(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   'SMART platform CCD, Bruker (or Siemens)'
_diffrn_measurement_method        'omega scans'
_diffrn_detector_area_resol_mean  ?
_diffrn_standards_number          ?
_diffrn_standards_interval_count  ?
_diffrn_standards_interval_time   ?
_diffrn_standards_decay_%         ?
_diffrn_reflns_number             18570
_diffrn_reflns_av_R_equivalents   0.0314
_diffrn_reflns_av_sigmaI/netI     0.0521
_diffrn_reflns_limit_h_min        -16
_diffrn_reflns_limit_h_max        16
_diffrn_reflns_limit_k_min        -92
_diffrn_reflns_limit_k_max        77
_diffrn_reflns_limit_l_min        -8
_diffrn_reflns_limit_l_max        9
_diffrn_reflns_theta_min          1.57
_diffrn_reflns_theta_max          25.00
_reflns_number_total              11129
_reflns_number_gt                 8954
_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^)+(0.0596P)^2^+0.0000P] 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_abs_structure_details
 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack    0.08(5)
_refine_ls_number_reflns          11129
_refine_ls_number_parameters      883
_refine_ls_number_restraints      2
_refine_ls_R_factor_all           0.0598
_refine_ls_R_factor_gt            0.0473
_refine_ls_wR_factor_ref          0.1133
_refine_ls_wR_factor_gt           0.1087
_refine_ls_goodness_of_fit_ref    0.994
_refine_ls_restrained_S_all       0.994
_refine_ls_shift/su_max           0.154
_refine_ls_shift/su_mean          0.003
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_symetry_multiplicity
 _atom_site_calc_flag
 _atom_site_refinement_flags
 _atom_site_disorder_assembly
 _atom_site_disorder_group
S1 S 0.89202(8) 0.733923(13) 0.37037(15) 0.0462(2) Uani 1 1 d . . .
O1 O 0.84635(19) 0.59051(3) 0.3755(3) 0.0416(6) Uani 1 1 d . . .
N1 N 0.7610(2) 0.58058(4) 0.6425(4) 0.0431(7) Uani 1 1 d . . .
H1A H 0.7980 0.5819 0.5776 0.052 Uiso 1 1 calc R . .
H1B H 0.6910 0.5768 0.5755 0.052 Uiso 1 1 calc R . .
C1 C 0.9383(3) 0.62048(4) 0.4306(5) 0.0352(8) Uani 1 1 d . . .
S2 S 0.95782(7) 0.598241(11) 0.47622(12) 0.03384(19) Uani 1 1 d . . .
O2 O 1.01830(18) 0.59583(3) 0.6983(3) 0.0397(6) Uani 1 1 d . . .
N2 N 0.9157(2) 0.58986(4) 0.9422(4) 0.0452(8) Uani 1 1 d . . .
H2A H 0.9493 0.5920 1.0749 0.054 Uiso 1 1 calc R . .
H2B H 0.9520 0.5914 0.8765 0.054 Uiso 1 1 calc R . .
C2 C 0.8415(3) 0.62847(5) 0.3970(6) 0.0468(9) Uani 1 1 d . . .
H2 H 0.7832 0.6218 0.3944 0.056 Uiso 1 1 calc R . .
S3 S 0.95949(7) 0.931708(10) 0.50470(11) 0.03102(19) Uani 1 1 d . . .
O3 O 1.02439(18) 0.59269(3) 0.3870(3) 0.0379(5) Uani 1 1 d . . .
N3 N 0.7555(2) 0.58185(4) 0.9394(4) 0.0501(8) Uani 1 1 d . . .
H3A H 0.7888 0.5840 1.0721 0.060 Uiso 1 1 calc R . .
H3B H 0.6856 0.5781 0.8715 0.060 Uiso 1 1 calc R . .
C3 C 0.8281(3) 0.64601(5) 0.3670(6) 0.0493(10) Uani 1 1 d . . .
H3 H 0.7600 0.6512 0.3422 0.059 Uiso 1 1 calc R . .
O4 O 0.9522(2) 0.73781(3) 0.5903(4) 0.0536(7) Uani 1 1 d . . .
N4 N 0.6912(3) 0.75088(4) 0.5325(5) 0.0520(8) Uani 1 1 d . . .
H4A H 0.7272 0.7491 0.4665 0.062 Uiso 1 1 calc R . .
H4B H 0.6216 0.7548 0.4656 0.062 Uiso 1 1 calc R . .
C4 C 0.9112(3) 0.65631(5) 0.3721(5) 0.0380(8) Uani 1 1 d . . .
O5 O 0.7756(2) 0.73949(3) 0.2649(4) 0.0533(7) Uani 1 1 d . . .
N5 N 0.8455(3) 0.74190(4) 0.8354(5) 0.0497(8) Uani 1 1 d . . .
H5A H 0.8827 0.7401 0.7719 0.060 Uiso 1 1 calc R . .
H5B H 0.8779 0.7398 0.9682 0.060 Uiso 1 1 calc R . .
C5 C 1.0071(3) 0.64798(5) 0.4008(7) 0.0600(12) Uani 1 1 d . . .
H5 H 1.0643 0.6545 0.3985 0.072 Uiso 1 1 calc R . .
O6 O 0.9553(2) 0.74026(3) 0.2773(4) 0.0508(7) Uani 1 1 d . . .
N6 N 0.6858(3) 0.75055(4) 0.8301(5) 0.0533(8) Uani 1 1 d . . .
H6A H 0.7186 0.7485 0.9630 0.064 Uiso 1 1 calc R . .
H6B H 0.6162 0.7544 0.7615 0.064 Uiso 1 1 calc R . .
C6 C 1.0217(3) 0.63043(5) 0.4328(7) 0.0569(11) Uani 1 1 d . . .
H6 H 1.0893 0.6252 0.4564 0.068 Uiso 1 1 calc R . .
O7 O 1.01554(18) 0.92531(3) 0.7155(3) 0.0374(5) Uani 1 1 d . . .
N7 N 0.7627(2) 0.91313(3) 0.6619(4) 0.0379(7) Uani 1 1 d . . .
H7A H 0.8011 0.9145 0.5999 0.046 Uiso 1 1 calc R . .
H7B H 0.6925 0.9095 0.5916 0.046 Uiso 1 1 calc R . .
C7 C 0.9007(3) 0.67521(5) 0.3534(5) 0.0379(8) Uani 1 1 d . . .
O8 O 0.84222(18) 0.92646(3) 0.3858(3) 0.0362(5) Uani 1 1 d . . .
N8 N 0.9159(2) 0.92187(4) 0.9678(4) 0.0393(7) Uani 1 1 d . . .
H8A H 0.9482 0.9239 1.1007 0.047 Uiso 1 1 calc R . .
H8B H 0.9539 0.9235 0.9054 0.047 Uiso 1 1 calc R . .
C8 C 0.8068(3) 0.68391(5) 0.3294(6) 0.0502(10) Uani 1 1 d . . .
H8 H 0.7445 0.6775 0.3130 0.060 Uiso 1 1 calc R . .
O9 O 1.02291(17) 0.92735(3) 0.4054(3) 0.0339(5) Uani 1 1 d . . .
N9 N 0.7524(2) 0.91398(3) 0.9552(4) 0.0394(7) Uani 1 1 d . . .
H9A H 0.7840 0.9159 1.0880 0.047 Uiso 1 1 calc R . .
H9B H 0.6823 0.9104 0.8836 0.047 Uiso 1 1 calc R . .
C9 C 0.8018(3) 0.70171(5) 0.3287(6) 0.0487(10) Uani 1 1 d . . .
H9 H 0.7368 0.7073 0.3131 0.058 Uiso 1 1 calc R . .
C10 C 0.8906(3) 0.71122(5) 0.3506(5) 0.0407(8) Uani 1 1 d . . .
C11 C 0.9849(3) 0.70296(5) 0.3694(6) 0.0524(10) Uani 1 1 d . . .
H11 H 1.0467 0.7095 0.3841 0.063 Uiso 1 1 calc R . .
C12 C 0.9870(3) 0.68525(5) 0.3665(6) 0.0499(10) Uani 1 1 d . . .
H12 H 1.0500 0.6797 0.3738 0.060 Uiso 1 1 calc R . .
C13 C 0.8109(3) 0.58426(4) 0.8418(5) 0.0389(8) Uani 1 1 d . . .
C14 C 0.7418(3) 0.74770(4) 0.7321(6) 0.0473(9) Uani 1 1 d . . .
C15 C 0.9616(3) 0.95439(4) 0.5220(5) 0.0317(7) Uani 1 1 d . . .
C16 C 0.8739(3) 0.96338(4) 0.5116(6) 0.0435(9) Uani 1 1 d . . .
H16 H 0.8100 0.9573 0.4941 0.052 Uiso 1 1 calc R . .
C17 C 0.8767(3) 0.98096(4) 0.5261(6) 0.0449(9) Uani 1 1 d . . .
H17 H 0.8151 0.9868 0.5211 0.054 Uiso 1 1 calc R . .
C18 C 0.9675(3) 0.99054(4) 0.5480(4) 0.0280(7) Uani 1 1 d . . .
C19 C 1.0585(3) 0.98098(4) 0.5651(6) 0.0412(9) Uani 1 1 d . . .
H19 H 1.1239 0.9869 0.5874 0.049 Uiso 1 1 calc R . .
C20 C 1.0546(3) 0.96341(4) 0.5504(6) 0.0407(9) Uani 1 1 d . . .
H20 H 1.1167 0.9573 0.5599 0.049 Uiso 1 1 calc R . .
C21 C 0.8109(3) 0.91647(4) 0.8625(5) 0.0334(7) Uani 1 1 d . . .
C1A C 0.5409(3) 0.68085(5) 0.4063(5) 0.0435(9) Uani 1 1 d . . .
H1A1 H 0.4709 0.6795 0.2812 0.052 Uiso 1 1 calc R . .
C2A C 0.5803(3) 0.69716(5) 0.4787(6) 0.0481(9) Uani 1 1 d . . .
C3A C 0.6822(3) 0.69890(5) 0.6656(6) 0.0516(10) Uani 1 1 d . . .
H3A1 H 0.7090 0.7101 0.7174 0.062 Uiso 1 1 calc R . .
C4A C 0.7444(3) 0.68500(6) 0.7761(6) 0.0509(10) Uani 1 1 d . . .
H4A1 H 0.8135 0.6866 0.9022 0.061 Uiso 1 1 calc R . .
C5A C 0.7666(3) 0.65329(5) 0.8102(6) 0.0476(10) Uani 1 1 d . . .
H5A1 H 0.8358 0.6545 0.9371 0.057 Uiso 1 1 calc R . .
C6A C 0.7282(3) 0.63727(6) 0.7363(6) 0.0561(11) Uani 1 1 d . . .
H6A1 H 0.7710 0.6275 0.8108 0.067 Uiso 1 1 calc R . .
C7A C 0.6238(3) 0.63502(5) 0.5468(6) 0.0472(10) Uani 1 1 d . . .
C8A C 0.5644(3) 0.64923(5) 0.4421(6) 0.0423(9) Uani 1 1 d . . .
H8A1 H 0.4948 0.6478 0.3164 0.051 Uiso 1 1 calc R . .
C9A C 0.6025(3) 0.66614(4) 0.5137(5) 0.0408(9) Uani 1 1 d . . .
C10A C 0.7057(3) 0.66824(5) 0.7021(5) 0.0406(9) Uani 1 1 d . . .
C11A C 0.5137(4) 0.71285(5) 0.3620(7) 0.0712(13) Uani 1 1 d . . .
H11A H 0.5004 0.7201 0.4530 0.107 Uiso 1 1 calc R . .
H11B H 0.4413 0.7093 0.2437 0.107 Uiso 1 1 calc R . .
H11C H 0.5562 0.7194 0.3136 0.107 Uiso 1 1 calc R . .
C12A C 0.5815(4) 0.61717(5) 0.4685(7) 0.0631(11) Uani 1 1 d . . .
H12A H 0.5095 0.6179 0.3377 0.095 Uiso 1 1 calc R . .
H12B H 0.5708 0.6109 0.5695 0.095 Uiso 1 1 calc R . .
H12C H 0.6366 0.6111 0.4474 0.095 Uiso 1 1 calc R . .
C1B C 0.7271(3) 0.81564(5) 0.2613(6) 0.0448(9) Uani 1 1 d . . .
H1B1 H 0.7965 0.8139 0.3862 0.054 Uiso 1 1 calc R . .
C2B C 0.6646(4) 0.80168(5) 0.1495(7) 0.0489(10) Uani 1 1 d . . .
C3B C 0.5615(4) 0.80470(5) -0.0378(6) 0.0568(11) Uani 1 1 d . . .
H3B1 H 0.5179 0.7952 -0.1179 0.068 Uiso 1 1 calc R . .
C4B C 0.5242(3) 0.82090(5) -0.1046(6) 0.0479(9) Uani 1 1 d . . .
H4B1 H 0.4543 0.8225 -0.2293 0.058 Uiso 1 1 calc R . .
C5B C 0.5512(3) 0.85240(5) -0.0605(6) 0.0488(10) Uani 1 1 d . . .
H5B1 H 0.4818 0.8543 -0.1850 0.059 Uiso 1 1 calc R . .
C6B C 0.6152(4) 0.86609(5) 0.0504(6) 0.0532(11) Uani 1 1 d . . .
H6B1 H 0.5901 0.8774 0.0004 0.064 Uiso 1 1 calc R . .
C7B C 0.7180(3) 0.86380(5) 0.2382(6) 0.0440(9) Uani 1 1 d . . .
C8B C 0.7540(3) 0.84735(5) 0.3070(6) 0.0409(9) Uani 1 1 d . . .
H8B1 H 0.8231 0.8457 0.4329 0.049 Uiso 1 1 calc R . .
C9B C 0.6897(3) 0.83262(4) 0.1935(5) 0.0347(8) Uani 1 1 d . . .
C10B C 0.5867(3) 0.83539(5) 0.0068(5) 0.0413(9) Uani 1 1 d . . .
C11B C 0.7028(4) 0.78349(6) 0.2134(8) 0.0794(15) Uani 1 1 d . . .
H11D H 0.7308 0.7788 0.1281 0.119 Uiso 1 1 calc R . .
H11E H 0.6394 0.7765 0.1953 0.119 Uiso 1 1 calc R . .
H11F H 0.7633 0.7833 0.3584 0.119 Uiso 1 1 calc R . .
C12B C 0.7846(4) 0.87929(5) 0.3539(7) 0.0701(13) Uani 1 1 d . . .
H12D H 0.7936 0.8869 0.2604 0.105 Uiso 1 1 calc R . .
H12E H 0.8589 0.8757 0.4664 0.105 Uiso 1 1 calc R . .
H12F H 0.7448 0.8854 0.4106 0.105 Uiso 1 1 calc R . .
C1C C 0.9914(3) 0.81560(5) 0.8600(5) 0.0449(9) Uani 1 1 d . . .
H1C H 1.0629 0.8148 0.8713 0.054 Uiso 1 1 calc R . .
C2C C 0.9336(3) 0.80076(5) 0.8386(6) 0.0537(10) Uani 1 1 d . . .
C3C C 0.8262(4) 0.80228(6) 0.8208(6) 0.0608(12) Uani 1 1 d . . .
H3C H 0.7838 0.7922 0.8048 0.073 Uiso 1 1 calc R . .
C4C C 0.7834(3) 0.81785(6) 0.8263(6) 0.0564(11) Uani 1 1 d . . .
H4C H 0.7117 0.8184 0.8140 0.068 Uiso 1 1 calc R . .
C5C C 0.8017(3) 0.84958(6) 0.8584(6) 0.0556(11) Uani 1 1 d . . .
H5C H 0.7301 0.8506 0.8461 0.067 Uiso 1 1 calc R . .
C6C C 0.8635(4) 0.86397(6) 0.8841(6) 0.0570(11) Uani 1 1 d . . .
H6C H 0.8344 0.8749 0.8912 0.068 Uiso 1 1 calc R . .
C7C C 0.9711(3) 0.86316(5) 0.9006(6) 0.0489(10) Uani 1 1 d . . .
C8C C 1.0100(3) 0.84743(5) 0.8904(5) 0.0432(9) Uani 1 1 d . . .
H8C H 1.0810 0.8467 0.8998 0.052 Uiso 1 1 calc R . .
C9C C 0.9501(3) 0.83193(5) 0.8662(5) 0.0411(9) Uani 1 1 d . . .
C10C C 0.8432(3) 0.83316(5) 0.8498(5) 0.0463(10) Uani 1 1 d . . .
C11C C 0.9802(4) 0.78341(6) 0.8346(7) 0.0727(13) Uani 1 1 d . . .
H11G H 0.9275 0.7775 0.7062 0.109 Uiso 1 1 calc R . .
H11H H 0.9909 0.7766 0.9520 0.109 Uiso 1 1 calc R . .
H11I H 1.0528 0.7848 0.8432 0.109 Uiso 1 1 calc R . .
C12C C 1.0369(4) 0.87949(5) 0.9286(7) 0.0612(11) Uani 1 1 d . . .
H12G H 1.1099 0.8766 0.9449 0.092 Uiso 1 1 calc R . .
H12H H 1.0488 0.8856 1.0515 0.092 Uiso 1 1 calc R . .
H12I H 0.9945 0.8869 0.8075 0.092 Uiso 1 1 calc R . .
C1D C 0.6293(3) 0.51614(6) 0.1432(6) 0.0495(10) Uani 1 1 d . . .
H1D H 0.5600 0.5163 0.0153 0.059 Uiso 1 1 calc R . .
C2D C 0.6796(4) 0.53137(5) 0.2335(6) 0.0485(10) Uani 1 1 d . . .
C3D C 0.7823(3) 0.53105(5) 0.4260(6) 0.0518(10) Uani 1 1 d . . .
H3D H 0.8179 0.5416 0.4900 0.062 Uiso 1 1 calc R . .
C4D C 0.8304(3) 0.51595(4) 0.5202(6) 0.0428(9) Uani 1 1 d . . .
H4D H 0.8984 0.5161 0.6504 0.051 Uiso 1 1 calc R . .
C5D C 0.7809(4) 0.5000 0.4273(7) 0.0365(12) Uani 1 2 d S . .
C6D C 0.6773(4) 0.5000 0.2343(7) 0.0355(11) Uani 1 2 d S . .
C7D C 0.6291(5) 0.54821(6) 0.1336(8) 0.0887(17) Uani 1 1 d . . .
H7D1 H 0.5510 0.5464 0.0225 0.133 Uiso 1 1 calc R . .
H7D2 H 0.6725 0.5531 0.0767 0.133 Uiso 1 1 calc R . .
H7D3 H 0.6309 0.5561 0.2360 0.133 Uiso 1 1 calc R . .
C1E C 0.5737(3) 0.98395(5) 0.0725(5) 0.0436(9) Uani 1 1 d . . .
H1E H 0.6457 0.9838 0.0854 0.052 Uiso 1 1 calc R . .
C2E C 0.5222(3) 0.96865(5) 0.0611(6) 0.0496(10) Uani 1 1 d . . .
C3E C 0.4169(4) 0.96877(6) 0.0446(6) 0.0549(10) Uani 1 1 d . . .
H3E H 0.3808 0.9582 0.0380 0.066 Uiso 1 1 calc R . .
C4E C 0.3652(3) 0.98397(6) 0.0380(6) 0.0567(11) Uani 1 1 d . . .
H4E H 0.2936 0.9838 0.0264 0.068 Uiso 1 1 calc R . .
C5E C 0.4164(4) 1.0000 0.0480(8) 0.0456(13) Uani 1 2 d S . .
C6E C 0.5236(4) 1.0000 0.0659(8) 0.0416(12) Uani 1 2 d S . .
C7E C 0.5732(4) 0.95162(6) 0.0586(8) 0.0807(14) Uani 1 1 d . . .
H7E1 H 0.6496 0.9535 0.0851 0.121 Uiso 1 1 calc R . .
H7E2 H 0.5269 0.9462 -0.0765 0.121 Uiso 1 1 calc R . .
H7E3 H 0.5764 0.9441 0.1654 0.121 Uiso 1 1 calc R . .
C1F C 0.6176(3) 0.98405(5) 0.6078(6) 0.0417(9) Uani 1 1 d . . .
H1F H 0.5467 0.9841 0.4828 0.050 Uiso 1 1 calc R . .
C2F C 0.6658(4) 0.96871(5) 0.6953(6) 0.0511(10) Uani 1 1 d . . .
C3F C 0.7728(4) 0.96907(7) 0.8812(7) 0.0628(13) Uani 1 1 d . . .
H3F H 0.8086 0.9585 0.9432 0.075 Uiso 1 1 calc R . .
C4F C 0.8246(3) 0.98385(6) 0.9715(7) 0.0618(12) Uani 1 1 d . . .
H4F H 0.8956 0.9835 1.0961 0.074 Uiso 1 1 calc R . .
C5F C 0.7761(4) 1.0000 0.8855(8) 0.0477(14) Uani 1 2 d S . .
C6F C 0.6696(4) 1.0000 0.6971(7) 0.0389(12) Uani 1 2 d S . .
C7F C 0.6073(4) 0.95192(5) 0.5960(7) 0.0723(14) Uani 1 1 d . . .
H7F1 H 0.5293 0.9542 0.4875 0.108 Uiso 1 1 calc R . .
H7F2 H 0.6078 0.9444 0.7003 0.108 Uiso 1 1 calc R . .
H7F3 H 0.6470 0.9463 0.5361 0.108 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
S1 0.0530(6) 0.0533(6) 0.0421(6) -0.0015(4) 0.0317(5) -0.0003(4)
O1 0.0356(13) 0.0560(15) 0.0320(13) -0.0037(11) 0.0165(12) -0.0064(11)
N1 0.0330(16) 0.072(2) 0.0247(15) -0.0034(14) 0.0151(14) -0.0136(14)
C1 0.0269(18) 0.054(2) 0.0252(19) 0.0014(14) 0.0136(16) -0.0021(15)
S2 0.0285(4) 0.0486(5) 0.0241(4) 0.0012(4) 0.0134(4) 0.0010(4)
O2 0.0356(14) 0.0615(15) 0.0211(12) 0.0052(10) 0.0140(11) 0.0054(11)
N2 0.0327(17) 0.076(2) 0.0271(16) -0.0079(14) 0.0157(15) -0.0135(14)
C2 0.033(2) 0.051(2) 0.065(3) 0.0022(19) 0.032(2) -0.0003(16)
S3 0.0302(4) 0.0396(5) 0.0249(4) -0.0007(3) 0.0153(4) 0.0008(3)
O3 0.0338(13) 0.0530(14) 0.0256(12) -0.0011(10) 0.0144(11) 0.0032(10)
N3 0.0397(17) 0.090(2) 0.0225(16) -0.0086(15) 0.0177(15) -0.0204(16)
C3 0.038(2) 0.053(2) 0.069(3) -0.0058(19) 0.035(2) -0.0002(17)
O4 0.0507(18) 0.0633(18) 0.0564(18) 0.0007(13) 0.0343(16) -0.0009(12)
N4 0.060(2) 0.066(2) 0.0426(19) 0.0127(15) 0.0357(18) 0.0151(16)
C4 0.033(2) 0.060(2) 0.0266(18) 0.0063(16) 0.0191(16) 0.0064(16)
O5 0.0529(17) 0.0587(17) 0.0607(18) 0.0077(13) 0.0381(15) 0.0147(12)
N5 0.053(2) 0.061(2) 0.048(2) 0.0095(15) 0.0352(18) 0.0064(16)
C5 0.053(3) 0.060(3) 0.092(3) 0.019(2) 0.054(3) 0.0054(19)
O6 0.0609(17) 0.0577(16) 0.0545(17) -0.0051(12) 0.0445(15) -0.0116(12)
N6 0.058(2) 0.065(2) 0.054(2) 0.0064(16) 0.0409(19) 0.0102(16)
C6 0.045(2) 0.059(3) 0.090(3) 0.020(2) 0.051(3) 0.0118(19)
O7 0.0398(14) 0.0464(13) 0.0294(13) 0.0057(10) 0.0204(12) 0.0047(10)
N7 0.0336(16) 0.0498(18) 0.0328(16) -0.0043(13) 0.0188(14) -0.0054(12)
C7 0.036(2) 0.055(2) 0.0264(18) 0.0005(16) 0.0188(16) -0.0001(16)
O8 0.0345(13) 0.0398(13) 0.0313(13) -0.0035(10) 0.0148(11) -0.0023(10)
N8 0.0300(16) 0.0612(19) 0.0286(15) -0.0131(13) 0.0164(14) -0.0150(13)
C8 0.040(2) 0.059(3) 0.061(3) 0.0175(19) 0.033(2) 0.0073(18)
O9 0.0365(13) 0.0425(13) 0.0274(12) -0.0017(10) 0.0198(11) 0.0014(10)
N9 0.0336(15) 0.0610(19) 0.0249(15) -0.0034(13) 0.0160(13) -0.0100(13)
C9 0.043(2) 0.055(3) 0.064(3) 0.0111(19) 0.038(2) 0.0087(18)
C10 0.041(2) 0.058(2) 0.0302(19) 0.0040(17) 0.0231(17) 0.0058(17)
C11 0.044(2) 0.059(3) 0.068(3) -0.014(2) 0.039(2) -0.0096(18)
C12 0.044(2) 0.051(3) 0.069(3) -0.0045(19) 0.040(2) 0.0007(17)
C13 0.039(2) 0.046(2) 0.032(2) -0.0014(15) 0.0181(18) 0.0007(16)
C14 0.063(3) 0.034(2) 0.061(3) 0.0040(17) 0.044(2) 0.0031(17)
C15 0.0319(17) 0.0455(19) 0.0198(17) 0.0025(14) 0.0147(15) -0.0003(15)
C16 0.037(2) 0.041(2) 0.063(3) -0.0098(18) 0.034(2) -0.0099(16)
C17 0.032(2) 0.046(2) 0.062(3) -0.0101(18) 0.028(2) -0.0032(16)
C18 0.0242(16) 0.0397(17) 0.0187(16) -0.0001(13) 0.0100(15) -0.0023(13)
C19 0.0274(19) 0.044(2) 0.056(2) 0.0069(17) 0.0239(18) 0.0047(15)
C20 0.0286(19) 0.042(2) 0.052(2) 0.0040(17) 0.0212(18) 0.0045(15)
C21 0.040(2) 0.0302(18) 0.0309(19) -0.0038(14) 0.0187(17) 0.0011(14)
C1A 0.038(2) 0.062(3) 0.033(2) 0.0037(18) 0.0208(18) 0.0014(18)
C2A 0.054(2) 0.060(3) 0.040(2) -0.0033(18) 0.031(2) -0.0027(19)
C3A 0.059(3) 0.057(3) 0.049(3) -0.013(2) 0.036(2) -0.012(2)
C4A 0.034(2) 0.086(3) 0.036(2) -0.010(2) 0.0203(19) -0.011(2)
C5A 0.032(2) 0.077(3) 0.035(2) -0.0005(19) 0.0185(18) -0.0022(19)
C6A 0.051(3) 0.079(3) 0.055(3) 0.013(2) 0.038(2) 0.011(2)
C7A 0.049(2) 0.052(2) 0.060(3) 0.0003(19) 0.042(2) 0.0004(18)
C8A 0.039(2) 0.057(2) 0.037(2) -0.0043(17) 0.0248(18) -0.0024(17)
C9A 0.038(2) 0.059(3) 0.036(2) -0.0010(17) 0.0261(18) -0.0006(17)
C10A 0.040(2) 0.060(2) 0.029(2) 0.0006(17) 0.0231(18) -0.0007(17)
C11A 0.093(4) 0.062(3) 0.074(3) 0.005(2) 0.054(3) 0.010(2)
C12A 0.072(3) 0.061(3) 0.073(3) 0.002(2) 0.049(3) 0.003(2)
C1B 0.039(2) 0.060(3) 0.045(2) 0.0078(18) 0.028(2) 0.0049(18)
C2B 0.066(3) 0.040(2) 0.067(3) 0.0020(19) 0.053(3) -0.0036(19)
C3B 0.065(3) 0.069(3) 0.055(3) -0.021(2) 0.043(3) -0.025(2)
C4B 0.045(2) 0.067(3) 0.040(2) -0.0037(19) 0.028(2) -0.010(2)
C5B 0.045(2) 0.067(3) 0.042(2) 0.012(2) 0.029(2) 0.012(2)
C6B 0.068(3) 0.053(3) 0.060(3) 0.015(2) 0.048(3) 0.016(2)
C7B 0.054(2) 0.051(2) 0.040(2) -0.0010(17) 0.033(2) -0.0038(18)
C8B 0.040(2) 0.056(2) 0.033(2) 0.0044(17) 0.0232(18) -0.0009(17)
C9B 0.038(2) 0.047(2) 0.0265(18) 0.0010(15) 0.0225(17) -0.0006(16)
C10B 0.038(2) 0.066(3) 0.031(2) 0.0008(17) 0.0262(18) -0.0009(18)
C11B 0.095(4) 0.057(3) 0.111(4) 0.008(3) 0.071(4) 0.006(2)
C12B 0.090(4) 0.057(3) 0.076(3) -0.010(2) 0.052(3) -0.018(2)
C1C 0.039(2) 0.066(3) 0.035(2) 0.0029(17) 0.0226(18) 0.0019(18)
C2C 0.058(3) 0.067(3) 0.041(2) 0.0011(19) 0.029(2) -0.001(2)
C3C 0.059(3) 0.085(3) 0.048(3) -0.003(2) 0.035(2) -0.015(2)
C4C 0.043(2) 0.091(4) 0.037(2) 0.007(2) 0.023(2) -0.001(2)
C5C 0.044(2) 0.085(3) 0.045(3) 0.022(2) 0.029(2) 0.020(2)
C6C 0.065(3) 0.071(3) 0.049(3) 0.023(2) 0.038(2) 0.033(2)
C7C 0.055(2) 0.067(3) 0.036(2) 0.0121(18) 0.031(2) 0.0116(19)
C8C 0.041(2) 0.059(2) 0.036(2) 0.0070(17) 0.0251(19) 0.0126(18)
C9C 0.039(2) 0.061(3) 0.0294(19) 0.0088(16) 0.0215(17) 0.0061(17)
C10C 0.042(2) 0.072(3) 0.031(2) 0.0105(17) 0.0223(18) 0.0050(19)
C11C 0.097(4) 0.070(3) 0.068(3) -0.008(2) 0.054(3) -0.011(3)
C12C 0.079(3) 0.058(3) 0.063(3) -0.001(2) 0.048(3) 0.005(2)
C1D 0.029(2) 0.093(3) 0.031(2) 0.012(2) 0.0189(18) 0.018(2)
C2D 0.057(3) 0.057(3) 0.044(2) 0.0145(19) 0.034(2) 0.023(2)
C3D 0.062(3) 0.053(3) 0.051(3) -0.0018(19) 0.036(2) -0.001(2)
C4D 0.037(2) 0.055(2) 0.036(2) -0.0032(17) 0.0183(18) -0.0026(17)
C5D 0.029(3) 0.049(3) 0.039(3) 0.000 0.022(2) 0.000
C6D 0.023(2) 0.057(3) 0.031(3) 0.000 0.017(2) 0.000
C7D 0.119(4) 0.087(4) 0.080(4) 0.038(3) 0.066(4) 0.051(3)
C1E 0.034(2) 0.069(3) 0.031(2) 0.0036(17) 0.0195(17) 0.0045(18)
C2E 0.055(3) 0.061(3) 0.034(2) 0.0042(17) 0.024(2) 0.002(2)
C3E 0.051(3) 0.073(3) 0.041(2) -0.002(2) 0.024(2) -0.012(2)
C4E 0.036(2) 0.098(3) 0.040(2) 0.001(2) 0.023(2) -0.013(2)
C5E 0.030(3) 0.078(4) 0.032(3) 0.000 0.018(2) 0.000
C6E 0.035(3) 0.061(4) 0.032(3) 0.000 0.019(2) 0.000
C7E 0.106(4) 0.073(3) 0.079(4) 0.001(3) 0.059(3) -0.004(3)
C1F 0.034(2) 0.062(3) 0.033(2) 0.0010(17) 0.0195(17) 0.0043(17)
C2F 0.060(3) 0.062(3) 0.045(2) 0.0133(19) 0.037(2) 0.018(2)
C3F 0.057(3) 0.093(4) 0.047(3) 0.026(2) 0.033(2) 0.039(3)
C4F 0.038(2) 0.114(4) 0.036(2) 0.012(2) 0.021(2) 0.018(2)
C5F 0.021(3) 0.090(5) 0.032(3) 0.000 0.014(2) 0.000
C6F 0.024(3) 0.065(4) 0.029(3) 0.000 0.014(2) 0.000
C7F 0.109(4) 0.052(3) 0.077(3) 0.014(2) 0.063(3) 0.020(3)