#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:05:51 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179556 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/25/4502552.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_4502552
loop_
_publ_author_name
'Ling, Irene'
'Alias, Yatimah'
'Sobolev, Alexandre N.'
'Raston, Colin L.'
_publ_section_title
;
 p-Sulfonatocalix[4]arene−Pyrrolidinium Complexation in Building
 Multicomponent Layered Arrays
;
_journal_issue                   3
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              1312
_journal_paper_doi               10.1021/cg901354x
_journal_volume                  10
_journal_year                    2010
_chemical_formula_moiety
'2(C28 H20 O16 S4), 4(C25 H22 O P), H18 Gd O9, C9 H20 N, 17(H2 O)'
_chemical_formula_sum            'C165 H200 Gd N O62 P4 S8'
_chemical_formula_weight         3726.87
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                106.555(4)
_cell_angle_beta                 100.355(4)
_cell_angle_gamma                115.038(5)
_cell_formula_units_Z            1
_cell_length_a                   16.9108(8)
_cell_length_b                   18.3084(9)
_cell_length_c                   19.8976(10)
_cell_measurement_reflns_used    11427
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      71.81
_cell_measurement_theta_min      2.92
_cell_volume                     5020.1(6)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.41 (release 06-05-2009 CrysAlis171 .NET)
(compiled May  6 2009,17:20:42)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.41 (release 06-05-2009 CrysAlis171 .NET)
(compiled May  6 2009,17:20:42)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.41 (release 06-05-2009 CrysAlis171 .NET)
(compiled May  6 2009,17:20:42)
;
_computing_molecular_graphics    'X-Seed 2.0 (Barbour, 2001)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.4738
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Oxford Diffraction Gemini-R Ultra, Ruby CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'Enhance Ultra (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0739
_diffrn_reflns_av_sigmaI/netI    0.0612
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            74903
_diffrn_reflns_theta_full        65.00
_diffrn_reflns_theta_max         67.62
_diffrn_reflns_theta_min         2.91
_exptl_absorpt_coefficient_mu    3.870
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.34096
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.41 (release 06-05-2009 CrysAlis171 .NET)
(compiled May  6 2009,17:20:42)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.233
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1945
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.218
_refine_diff_density_min         -0.958
_refine_diff_density_rms         0.141
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1054
_refine_ls_number_reflns         17872
_refine_ls_number_restraints     190
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.1893
_refine_ls_R_factor_gt           0.1405
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1200P)²+30.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3466
_refine_ls_wR_factor_ref         0.3720
_reflns_number_gt                9568
_reflns_number_total             17872
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg901354x_si_003.cif
_cod_data_source_block           140708d1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        5020.1(4)
_cod_database_code               4502552
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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_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
Gd1 Gd 0.08592(11) 0.64603(11) 1.02741(9) 0.0945(5) Uani 0.50 1 d P . .
O01W O 0.0982(12) 0.5923(11) 1.1252(9) 0.103(5) Uiso 0.50 1 d P . .
O02W O 0.2476(16) 0.7020(15) 1.0850(13) 0.147(7) Uiso 0.50 1 d P . .
O03W O 0.1850(14) 0.7985(13) 1.1383(11) 0.122(6) Uiso 0.50 1 d P . .
O04W O 0.0570(12) 0.5807(11) 0.8810(10) 0.106(5) Uiso 0.50 1 d P . .
O05W O -0.0029(14) 0.6704(13) 1.1074(11) 0.123(6) Uiso 0.50 1 d P . .
O06W O 0.153(3) 0.757(3) 0.984(3) 0.279(19) Uiso 0.50 1 d P . .
O07W O -0.0509(14) 0.5097(13) 0.9817(11) 0.127(6) Uiso 0.50 1 d P . 1
O08W O -0.0183(19) 0.6833(18) 0.9721(15) 0.168(9) Uiso 0.50 1 d P . 1
O09W O 0.1284(13) 0.5309(13) 0.9832(11) 0.120(6) Uiso 0.50 1 d P . 2
O10W O -0.0798(17) 0.6172(16) 0.9831(13) 0.150(8) Uiso 0.50 1 d P . 2
P1 P 0.07294(14) 0.85871(14) 0.44583(13) 0.0581(6) Uani 1 1 d . . .
C111 C 0.0353(6) 0.9066(6) 0.3912(5) 0.064(2) Uani 1 1 d . . .
C112 C 0.0735(7) 0.9974(7) 0.4174(7) 0.071(3) Uani 1 1 d . . .
H112 H 0.1207 1.0332 0.4653 0.086 Uiso 1 1 calc R . .
C113 C 0.0480(8) 1.0350(9) 0.3803(8) 0.099(4) Uani 1 1 d D . .
H113 H 0.0742 1.0972 0.4015 0.118 Uiso 1 1 calc R . .
C114 C -0.0171(12) 0.9858(12) 0.3099(10) 0.123(6) Uani 1 1 d D . .
C115 C -0.0604(9) 0.8947(10) 0.2775(7) 0.103(4) Uani 1 1 d D . .
H115 H -0.1070 0.8612 0.2292 0.124 Uiso 1 1 calc R . .
C116 C -0.0322(8) 0.8530(8) 0.3195(6) 0.085(3) Uani 1 1 d . . .
H116 H -0.0584 0.7908 0.2996 0.101 Uiso 1 1 calc R . .
O117 O -0.0431(12) 1.0279(9) 0.2722(9) 0.235(7) Uiso 1 1 d D . .
C117 C -0.108(3) 0.9747(19) 0.1955(12) 0.40(3) Uiso 1 1 d D . .
H11A H -0.1216 1.0125 0.1748 0.601 Uiso 1 1 calc R . .
H11B H -0.1662 0.9290 0.1951 0.601 Uiso 1 1 calc R . .
H11C H -0.0810 0.9470 0.1652 0.601 Uiso 1 1 calc R . .
C121 C 0.1729(5) 0.9440(5) 0.5257(5) 0.058(2) Uani 1 1 d . . .
C122 C 0.2618(5) 0.9666(5) 0.5220(5) 0.057(2) Uani 1 1 d . . .
H122 H 0.2686 0.9366 0.4778 0.068 Uiso 1 1 calc R . .
C123 C 0.3382(6) 1.0317(5) 0.5821(5) 0.062(2) Uani 1 1 d . . .
H123 H 0.3982 1.0475 0.5789 0.074 Uiso 1 1 calc R . .
C124 C 0.3309(6) 1.0755(5) 0.6476(5) 0.065(2) Uani 1 1 d . . .
H124 H 0.3849 1.1192 0.6898 0.078 Uiso 1 1 calc R . .
C125 C 0.2420(6) 1.0540(6) 0.6508(5) 0.073(3) Uani 1 1 d . . .
H125 H 0.2355 1.0847 0.6948 0.088 Uiso 1 1 calc R . .
C126 C 0.1643(6) 0.9889(6) 0.5904(5) 0.070(3) Uani 1 1 d . . .
H126 H 0.1042 0.9744 0.5929 0.084 Uiso 1 1 calc R . .
C131 C -0.0153(5) 0.8011(5) 0.4801(5) 0.056(2) Uani 1 1 d . . .
C132 C -0.1077(5) 0.7750(5) 0.4458(5) 0.061(2) Uani 1 1 d . . .
H132 H -0.1250 0.7894 0.4054 0.073 Uiso 1 1 calc R . .
C133 C -0.1744(6) 0.7268(5) 0.4720(6) 0.065(2) Uani 1 1 d . . .
H133 H -0.2377 0.7091 0.4497 0.078 Uiso 1 1 calc R . .
C134 C -0.1500(6) 0.7052(5) 0.5285(6) 0.069(3) Uani 1 1 d . . .
H134 H -0.1967 0.6715 0.5447 0.083 Uiso 1 1 calc R . .
C135 C -0.0590(6) 0.7309(6) 0.5632(6) 0.069(2) Uani 1 1 d . . .
H135 H -0.0423 0.7160 0.6035 0.083 Uiso 1 1 calc R . .
C136 C 0.0093(6) 0.7798(6) 0.5376(6) 0.067(2) Uani 1 1 d . . .
H136 H 0.0726 0.7979 0.5605 0.081 Uiso 1 1 calc R . .
C141 C 0.1052(5) 0.7861(6) 0.3934(5) 0.061(2) Uani 1 1 d . . .
C142 C 0.1346(7) 0.7991(6) 0.3347(5) 0.070(2) Uani 1 1 d . . .
H142 H 0.1332 0.8436 0.3199 0.084 Uiso 1 1 calc R . .
C143 C 0.1664(7) 0.7458(7) 0.2979(6) 0.084(3) Uani 1 1 d . . .
H143 H 0.1859 0.7536 0.2574 0.100 Uiso 1 1 calc R . .
C144 C 0.1696(7) 0.6814(7) 0.3202(6) 0.077(3) Uani 1 1 d . . .
H144 H 0.1910 0.6452 0.2948 0.093 Uiso 1 1 calc R . .
C145 C 0.1419(6) 0.6703(6) 0.3787(6) 0.069(2) Uani 1 1 d . . .
H145 H 0.1455 0.6273 0.3946 0.083 Uiso 1 1 calc R . .
C146 C 0.1086(5) 0.7209(5) 0.4148(5) 0.063(2) Uani 1 1 d . . .
H146 H 0.0879 0.7113 0.4545 0.076 Uiso 1 1 calc R . .
P2 P 0.47402(16) 0.67750(14) 0.38511(14) 0.0605(6) Uani 1 1 d . . .
C211 C 0.4472(5) 0.7626(5) 0.3919(5) 0.055(2) Uani 1 1 d . . .
C212 C 0.4387(6) 0.8069(5) 0.4578(5) 0.059(2) Uani 1 1 d . . .
H212 H 0.4498 0.7930 0.4997 0.071 Uiso 1 1 calc R . .
C213 C 0.4142(6) 0.8704(5) 0.4623(6) 0.064(2) Uani 1 1 d . . .
H213 H 0.4070 0.8990 0.5069 0.077 Uiso 1 1 calc R . .
C214 C 0.4002(6) 0.8926(5) 0.4023(5) 0.060(2) Uani 1 1 d . . .
C215 C 0.4082(5) 0.8491(5) 0.3359(5) 0.057(2) Uani 1 1 d . . .
H215 H 0.3976 0.8637 0.2943 0.069 Uiso 1 1 calc R . .
C216 C 0.4318(5) 0.7846(5) 0.3314(5) 0.056(2) Uani 1 1 d . . .
H216 H 0.4375 0.7550 0.2864 0.067 Uiso 1 1 calc R . .
O217 O 0.3783(5) 0.9565(4) 0.4130(4) 0.0754(19) Uani 1 1 d . . .
C217 C 0.3707(10) 0.9862(8) 0.3538(8) 0.104(4) Uani 1 1 d . . .
H21A H 0.3549 1.0328 0.3678 0.156 Uiso 1 1 calc R . .
H21B H 0.3218 0.9367 0.3080 0.156 Uiso 1 1 calc R . .
H21C H 0.4301 1.0093 0.3453 0.156 Uiso 1 1 calc R . .
C221 C 0.5193(7) 0.6599(6) 0.3108(5) 0.065(2) Uani 1 1 d . . .
C222 C 0.4593(8) 0.6003(7) 0.2382(6) 0.083(3) Uani 1 1 d . . .
H222 H 0.3942 0.5681 0.2277 0.100 Uiso 1 1 calc R . .
C223 C 0.4959(9) 0.5884(7) 0.1815(7) 0.096(4) Uani 1 1 d . . .
H223 H 0.4562 0.5483 0.1317 0.116 Uiso 1 1 calc R . .
C224 C 0.5931(10) 0.6368(8) 0.1991(8) 0.098(4) Uani 1 1 d . . .
H224 H 0.6191 0.6281 0.1610 0.118 Uiso 1 1 calc R . .
C225 C 0.6484(8) 0.6941(7) 0.2682(6) 0.076(3) Uani 1 1 d . . .
H225 H 0.7133 0.7278 0.2785 0.091 Uiso 1 1 calc R . .
C226 C 0.6139(7) 0.7059(7) 0.3250(6) 0.073(3) Uani 1 1 d . . .
H226 H 0.6552 0.7459 0.3745 0.088 Uiso 1 1 calc R . .
C231 C 0.5619(6) 0.7109(6) 0.4702(5) 0.062(2) Uani 1 1 d . . .
C232 C 0.6340(6) 0.7980(7) 0.5089(6) 0.070(2) Uani 1 1 d . . .
H232 H 0.6355 0.8412 0.4910 0.084 Uiso 1 1 calc R . .
C233 C 0.7040(7) 0.8221(8) 0.5736(6) 0.079(3) Uani 1 1 d . . .
H233 H 0.7530 0.8816 0.5994 0.095 Uiso 1 1 calc R . .
C234 C 0.7024(8) 0.7611(9) 0.5999(6) 0.083(3) Uani 1 1 d . . .
H234 H 0.7509 0.7781 0.6438 0.099 Uiso 1 1 calc R . .
C235 C 0.6319(9) 0.6756(9) 0.5640(7) 0.087(3) Uani 1 1 d . . .
H235 H 0.6313 0.6339 0.5838 0.105 Uiso 1 1 calc R . .
C236 C 0.5598(7) 0.6480(7) 0.4980(6) 0.075(3) Uani 1 1 d . . .
H236 H 0.5110 0.5883 0.4730 0.090 Uiso 1 1 calc R . .
C241 C 0.3725(6) 0.5776(6) 0.3705(5) 0.065(2) Uani 1 1 d . . .
C242 C 0.3062(6) 0.5831(6) 0.4002(5) 0.065(2) Uani 1 1 d . . .
H242 H 0.3131 0.6389 0.4264 0.078 Uiso 1 1 calc R . .
C243 C 0.2292(7) 0.5057(6) 0.3913(6) 0.073(3) Uani 1 1 d . . .
H243 H 0.1841 0.5089 0.4125 0.088 Uiso 1 1 calc R . .
C244 C 0.2186(7) 0.4270(7) 0.3529(6) 0.080(3) Uani 1 1 d . . .
H244 H 0.1650 0.3749 0.3464 0.096 Uiso 1 1 calc R . .
C245 C 0.2837(9) 0.4199(7) 0.3226(7) 0.093(3) Uani 1 1 d . . .
H245 H 0.2752 0.3636 0.2956 0.112 Uiso 1 1 calc R . .
C246 C 0.3627(8) 0.4971(6) 0.3323(7) 0.086(3) Uani 1 1 d . . .
H246 H 0.4088 0.4937 0.3126 0.104 Uiso 1 1 calc R . .
O1 O 0.1866(4) 0.6366(4) 0.5369(3) 0.0632(15) Uani 1 1 d . . .
C11 C 0.1607(6) 0.6618(6) 0.5959(5) 0.059(2) Uani 1 1 d . . .
C12 C 0.1917(6) 0.7507(6) 0.6363(5) 0.064(2) Uani 1 1 d . . .
C13 C 0.1578(7) 0.7718(7) 0.6934(6) 0.081(3) Uani 1 1 d . . .
H13 H 0.1788 0.8320 0.7221 0.097 Uiso 1 1 calc R . .
C14 C 0.0943(7) 0.7073(8) 0.7094(6) 0.082(3) Uani 1 1 d . . .
C15 C 0.0655(7) 0.6214(7) 0.6709(6) 0.077(3) Uani 1 1 d . . .
H15 H 0.0229 0.5780 0.6832 0.093 Uiso 1 1 calc R . .
C16 C 0.0973(6) 0.5952(6) 0.6131(5) 0.062(2) Uani 1 1 d . . .
S1 S 0.0494(3) 0.7358(3) 0.7813(2) 0.1198(12) Uani 1 1 d . . .
O11 O -0.0080(8) 0.6499(8) 0.7886(6) 0.141(4) Uiso 1 1 d . . .
O12 O 0.1235(11) 0.7953(10) 0.8423(9) 0.188(5) Uiso 1 1 d . . .
O13 O -0.0108(7) 0.7628(7) 0.7518(6) 0.124(3) Uiso 1 1 d . . .
C10 C 0.2628(6) 0.8226(6) 0.6204(6) 0.073(3) Uani 1 1 d . . .
H101 H 0.2558 0.7986 0.5670 0.088 Uiso 1 1 calc R . .
H102 H 0.2497 0.8717 0.6294 0.088 Uiso 1 1 calc R . .
O2 O 0.3680(4) 0.7385(4) 0.5862(3) 0.0619(15) Uani 1 1 d . . .
C21 C 0.4096(6) 0.8136(5) 0.6496(5) 0.058(2) Uani 1 1 d . . .
C22 C 0.5009(6) 0.8470(5) 0.6946(5) 0.060(2) Uani 1 1 d . . .
C23 C 0.5440(7) 0.9244(6) 0.7595(6) 0.075(3) Uani 1 1 d . . .
H23 H 0.6053 0.9462 0.7911 0.090 Uiso 1 1 calc R . .
C24 C 0.4981(7) 0.9685(6) 0.7777(6) 0.080(3) Uani 1 1 d D A .
C25 C 0.4081(7) 0.9366(6) 0.7320(6) 0.075(3) Uani 1 1 d . . .
H25 H 0.3772 0.9685 0.7447 0.090 Uiso 1 1 calc R . .
C26 C 0.3625(6) 0.8585(5) 0.6677(5) 0.065(2) Uani 1 1 d . . .
S2 S 0.5577(3) 1.0701(2) 0.85609(19) 0.1156(12) Uani 1 1 d D . .
O21 O 0.4912(8) 1.0976(8) 0.8646(7) 0.124(3) Uiso 0.611(12) 1 d PD A 1
O22 O 0.5936(10) 1.0537(8) 0.9173(6) 0.124(3) Uiso 0.611(12) 1 d PD A 1
O23 O 0.6302(9) 1.1284(7) 0.8361(7) 0.124(3) Uiso 0.611(12) 1 d PD A 1
O24 O 0.4926(10) 1.0673(11) 0.8947(9) 0.124(3) Uiso 0.389(12) 1 d PD A 2
O25 O 0.6374(10) 1.0729(11) 0.8996(9) 0.124(3) Uiso 0.389(12) 1 d PD A 2
O26 O 0.5809(15) 1.1369(7) 0.8276(8) 0.124(3) Uiso 0.389(12) 1 d PD A 2
C20 C 0.5567(6) 0.8019(6) 0.6726(6) 0.072(3) Uani 1 1 d . . .
H201 H 0.6235 0.8472 0.6923 0.086 Uiso 1 1 calc R . .
H202 H 0.5372 0.7753 0.6174 0.086 Uiso 1 1 calc R . .
O3 O 0.4042(4) 0.6260(4) 0.5971(3) 0.0662(15) Uani 1 1 d . . .
C31 C 0.4645(6) 0.6437(5) 0.6603(5) 0.061(2) Uani 1 1 d . . .
C32 C 0.4538(6) 0.5796(6) 0.6880(6) 0.068(2) Uani 1 1 d . . .
C33 C 0.5183(7) 0.5979(6) 0.7515(6) 0.071(3) Uani 1 1 d . . .
H33 H 0.5097 0.5533 0.7696 0.085 Uiso 1 1 calc R . .
C34 C 0.5986(6) 0.6832(6) 0.7910(6) 0.075(3) Uani 1 1 d D B .
C35 C 0.6079(6) 0.7470(6) 0.7648(6) 0.070(2) Uani 1 1 d . . .
H35 H 0.6605 0.8046 0.7913 0.084 Uiso 1 1 calc R . .
C36 C 0.5438(6) 0.7299(6) 0.7019(5) 0.064(2) Uani 1 1 d . . .
S3 S 0.68546(19) 0.70469(17) 0.86839(16) 0.0828(7) Uani 1 1 d D . .
O31 O 0.6509(7) 0.6281(6) 0.8860(6) 0.097(2) Uiso 0.605(11) 1 d PD B 1
O32 O 0.7672(6) 0.7207(9) 0.8484(6) 0.097(2) Uiso 0.605(11) 1 d PD B 1
O33 O 0.7010(8) 0.7819(7) 0.9286(5) 0.097(2) Uiso 0.605(11) 1 d PD B 1
O34 O 0.6822(11) 0.6219(7) 0.8585(8) 0.097(2) Uiso 0.395(11) 1 d PD B 2
O35 O 0.7730(6) 0.7678(10) 0.8665(8) 0.097(2) Uiso 0.395(11) 1 d PD B 2
O36 O 0.6669(10) 0.7400(12) 0.9338(5) 0.097(2) Uiso 0.395(11) 1 d PD B 2
C30 C 0.3685(7) 0.4863(6) 0.6455(6) 0.078(3) Uani 1 1 d . . .
H301 H 0.3818 0.4448 0.6611 0.094 Uiso 1 1 calc R . .
H302 H 0.3581 0.4682 0.5913 0.094 Uiso 1 1 calc R . .
O4 O 0.2307(4) 0.4999(4) 0.5485(4) 0.0734(17) Uani 1 1 d . . .
C41 C 0.2162(7) 0.4879(5) 0.6105(6) 0.069(2) Uani 1 1 d . . .
C42 C 0.1352(6) 0.4817(5) 0.6233(5) 0.067(2) Uani 1 1 d . . .
C43 C 0.1166(7) 0.4628(6) 0.6838(6) 0.074(3) Uani 1 1 d . . .
H43 H 0.0614 0.4569 0.6929 0.089 Uiso 1 1 calc R . .
C44 C 0.1783(6) 0.4526(5) 0.7304(6) 0.080(3) Uani 1 1 d D C .
C45 C 0.2595(7) 0.4617(6) 0.7180(6) 0.076(3) Uani 1 1 d . . .
H45 H 0.3021 0.4556 0.7511 0.091 Uiso 1 1 calc R . .
C46 C 0.2789(7) 0.4792(5) 0.6586(6) 0.071(3) Uani 1 1 d . . .
S4 S 0.1560(2) 0.42946(19) 0.80707(17) 0.1031(10) Uani 1 1 d D . .
O41 O 0.0714(8) 0.4316(10) 0.8078(7) 0.116(2) Uiso 0.546(10) 1 d PD C 1
O42 O 0.1422(11) 0.3447(7) 0.7951(7) 0.116(2) Uiso 0.546(10) 1 d PD C 1
O43 O 0.2313(8) 0.4974(8) 0.8722(5) 0.116(2) Uiso 0.546(10) 1 d PD C 1
O44 O 0.2063(12) 0.3844(11) 0.8215(8) 0.116(2) Uiso 0.454(10) 1 d PD C 2
O45 O 0.1926(12) 0.5099(7) 0.8686(6) 0.116(2) Uiso 0.454(10) 1 d PD C 2
O46 O 0.0599(7) 0.3724(10) 0.7859(8) 0.116(2) Uiso 0.454(10) 1 d PD C 2
C40 C 0.0720(6) 0.5006(6) 0.5751(6) 0.072(3) Uani 1 1 d . . .
H401 H 0.0793 0.4896 0.5255 0.086 Uiso 1 1 calc R . .
H402 H 0.0063 0.4611 0.5676 0.086 Uiso 1 1 calc R . .
N1 N 0.4337(17) 0.7782(15) 0.9059(13) 0.084(5) Uiso 0.25 1 d PD D 1
C1 C 0.396(2) 0.702(2) 0.8309(13) 0.079(11) Uiso 0.25 1 d PD D 1
H1A H 0.4453 0.7049 0.8098 0.095 Uiso 0.25 1 calc PR D 1
H1B H 0.3636 0.6444 0.8340 0.095 Uiso 0.25 1 calc PR D 1
C2 C 0.329(2) 0.720(2) 0.7866(13) 0.055(6) Uiso 0.25 1 d PD D 1
H2A H 0.2658 0.6668 0.7640 0.065 Uiso 0.25 1 calc PR D 1
H2B H 0.3489 0.7337 0.7459 0.065 Uiso 0.25 1 calc PR D 1
C3 C 0.327(4) 0.797(3) 0.8392(17) 0.118(12) Uiso 0.25 1 d PD D 1
H3A H 0.3673 0.8515 0.8343 0.142 Uiso 0.25 1 calc PR D 1
H3B H 0.2631 0.7865 0.8272 0.142 Uiso 0.25 1 calc PR D 1
C4 C 0.363(2) 0.805(2) 0.9178(15) 0.092(10) Uiso 0.25 1 d PD D 1
H4A H 0.3915 0.8659 0.9556 0.111 Uiso 0.25 1 calc PR D 1
H4B H 0.3142 0.7636 0.9309 0.111 Uiso 0.25 1 calc PR D 1
C5 C 0.5298(19) 0.851(2) 0.925(2) 0.107(11) Uiso 0.25 1 d PD D 1
H5A H 0.5477 0.8980 0.9741 0.161 Uiso 0.25 1 calc PR D 1
H5B H 0.5317 0.8755 0.8872 0.161 Uiso 0.25 1 calc PR D 1
H5C H 0.5731 0.8290 0.9279 0.161 Uiso 0.25 1 calc PR D 1
C6 C 0.423(3) 0.726(2) 0.954(2) 0.110(12) Uiso 0.25 1 d PD D 1
H6A H 0.3562 0.6794 0.9336 0.132 Uiso 0.25 1 calc PR D 1
H6B H 0.4338 0.7662 1.0041 0.132 Uiso 0.25 1 calc PR D 1
C7 C 0.479(3) 0.681(4) 0.964(6) 0.183(18) Uiso 0.25 1 d PD D 1
H7A H 0.5347 0.7277 1.0081 0.220 Uiso 0.25 1 calc PR D 1
H7B H 0.5001 0.6759 0.9211 0.220 Uiso 0.25 1 calc PR D 1
C8 C 0.462(3) 0.597(3) 0.975(4) 0.138(16) Uiso 0.25 1 d PD D 1
H8A H 0.5064 0.6196 1.0254 0.166 Uiso 0.25 1 calc PR D 1
H8B H 0.4872 0.5718 0.9400 0.166 Uiso 0.25 1 calc PR D 1
C9 C 0.378(3) 0.517(2) 0.970(2) 0.080(8) Uiso 0.25 1 d PD D 1
H9A H 0.3980 0.4799 0.9870 0.120 Uiso 0.25 1 calc PR D 1
H9B H 0.3345 0.4825 0.9187 0.120 Uiso 0.25 1 calc PR D 1
H9C H 0.3463 0.5354 1.0026 0.120 Uiso 0.25 1 calc PR D 1
N1' N 0.4317(17) 0.7707(16) 0.9058(12) 0.084(5) Uiso 0.25 1 d PD E 2
C1' C 0.4124(14) 0.7564(19) 0.8244(11) 0.052(7) Uiso 0.25 1 d PD E 2
H1'A H 0.4342 0.8131 0.8189 0.062 Uiso 0.25 1 calc PR E 2
H1'B H 0.4426 0.7255 0.8008 0.062 Uiso 0.25 1 calc PR E 2
C2' C 0.3078(15) 0.700(2) 0.7908(13) 0.055(6) Uiso 0.25 1 d PD E 2
H2'A H 0.2833 0.7186 0.7539 0.065 Uiso 0.25 1 calc PR E 2
H2'B H 0.2896 0.6375 0.7649 0.065 Uiso 0.25 1 calc PR E 2
C3' C 0.2682(16) 0.710(4) 0.8525(17) 0.118(12) Uiso 0.25 1 d PD E 2
H3'A H 0.2178 0.6522 0.8453 0.142 Uiso 0.25 1 calc PR E 2
H3'B H 0.2420 0.7494 0.8522 0.142 Uiso 0.25 1 calc PR E 2
C4' C 0.3456(18) 0.750(3) 0.9261(14) 0.092(10) Uiso 0.25 1 d PD E 2
H4'A H 0.3511 0.8038 0.9611 0.111 Uiso 0.25 1 calc PR E 2
H4'B H 0.3344 0.7070 0.9496 0.111 Uiso 0.25 1 calc PR E 2
C5' C 0.518(2) 0.854(2) 0.9593(16) 0.107(11) Uiso 0.25 1 d PD E 2
H5'A H 0.5246 0.8578 1.0103 0.161 Uiso 0.25 1 calc PR E 2
H5'B H 0.5147 0.9043 0.9549 0.161 Uiso 0.25 1 calc PR E 2
H5'C H 0.5721 0.8536 0.9477 0.161 Uiso 0.25 1 calc PR E 2
C6' C 0.433(3) 0.686(2) 0.898(2) 0.110(12) Uiso 0.25 1 d PD E 2
H6'A H 0.4754 0.6808 0.8718 0.132 Uiso 0.25 1 calc PR E 2
H6'B H 0.3694 0.6350 0.8686 0.132 Uiso 0.25 1 calc PR E 2
C7' C 0.464(5) 0.688(5) 0.975(2) 0.183(18) Uiso 0.25 1 d PD E 2
H7'A H 0.5127 0.7503 1.0057 0.220 Uiso 0.25 1 calc PR E 2
H7'B H 0.4103 0.6800 0.9920 0.220 Uiso 0.25 1 calc PR E 2
C8' C 0.500(4) 0.638(4) 1.008(3) 0.138(16) Uiso 0.25 1 d PD E 2
H8'A H 0.5153 0.6680 1.0622 0.166 Uiso 0.25 1 calc PR E 2
H8'B H 0.4435 0.5802 0.9919 0.166 Uiso 0.25 1 calc PR E 2
C9' C 0.575(3) 0.613(3) 1.005(2) 0.080(8) Uiso 0.25 1 d PD E 2
H9'A H 0.5779 0.5836 1.0382 0.120 Uiso 0.25 1 calc PR E 2
H9'B H 0.6352 0.6670 1.0208 0.120 Uiso 0.25 1 calc PR E 2
H9'C H 0.5602 0.5740 0.9536 0.120 Uiso 0.25 1 calc PR E 2
O11W O 0.288(3) 1.431(3) 1.028(2) 0.128(12) Uiso 0.25 1 d P . .
O12W O 0.301(2) 1.018(2) 0.8708(17) 0.126(9) Uiso 0.33 1 d P . .
O14W O -0.067(2) 0.7934(19) 1.0959(16) 0.120(9) Uiso 0.33 1 d P . .
O15W O -0.1420(9) 0.8162(8) 0.7685(7) 0.106(4) Uiso 0.67 1 d P . .
O16W O 0.3165(15) 1.1913(14) 0.8441(12) 0.131(6) Uiso 0.50 1 d P . .
O17W O 0.4821(8) 1.2244(8) 0.8228(7) 0.112(3) Uiso 0.75 1 d P . .
O18W O 0.2383(10) 0.5785(10) 1.1938(8) 0.124(5) Uiso 0.67 1 d P . .
O19W O 0.1553(9) 0.3931(8) 0.1569(7) 0.104(4) Uiso 0.67 1 d P . .
O20W O 0.3424(13) 0.6280(12) 1.1065(11) 0.118(6) Uiso 0.50 1 d P . .
O21W O 0.239(2) 1.295(2) 0.8885(18) 0.134(10) Uiso 0.33 1 d P . .
O22W O 0.1760(8) 0.9700(8) 0.2320(7) 0.109(3) Uiso 0.75 1 d P F 1
O23W O 0.0298(8) 0.9475(7) 1.0278(6) 0.103(3) Uiso 0.75 1 d P G 1
O24W O 0.1152(13) 0.8840(12) 0.2055(10) 0.112(5) Uiso 0.50 1 d P H 2
O25W O 0.1855(16) 1.0460(16) 0.2136(13) 0.150(8) Uiso 0.50 1 d P I 2
O26W O 0.0531(16) 0.9783(15) 0.9668(13) 0.147(7) Uiso 0.50 1 d P J 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -8.8380 11.9157 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O07W Gd1 O08W 81.3(9) . .
O07W Gd1 O06W 136.1(12) . .
O08W Gd1 O06W 65.6(13) . .
O07W Gd1 O02W 136.4(7) . .
O08W Gd1 O02W 141.8(9) . .
O06W Gd1 O02W 78.5(13) . .
O07W Gd1 O01W 75.4(6) . .
O08W Gd1 O01W 134.4(8) . .
O06W Gd1 O01W 148.5(12) . .
O02W Gd1 O01W 74.0(7) . .
O07W Gd1 O05W 75.6(7) . .
O08W Gd1 O05W 69.7(8) . .
O06W Gd1 O05W 115.2(12) . .
O02W Gd1 O05W 118.4(7) . .
O01W Gd1 O05W 66.8(6) . .
O07W Gd1 O09W 73.3(7) . .
O08W Gd1 O09W 135.1(8) . .
O06W Gd1 O09W 110.3(12) . .
O02W Gd1 O09W 68.7(7) . .
O01W Gd1 O09W 73.7(6) . .
O05W Gd1 O09W 134.5(7) . .
O07W Gd1 O10W 53.6(7) . .
O08W Gd1 O10W 31.1(7) . .
O06W Gd1 O10W 96.6(12) . .
O02W Gd1 O10W 168.3(8) . .
O01W Gd1 O10W 107.3(7) . .
O05W Gd1 O10W 53.9(7) . .
O09W Gd1 O10W 123.0(7) . .
O07W Gd1 O03W 143.6(7) . .
O08W Gd1 O03W 93.8(8) . .
O06W Gd1 O03W 69.9(12) . .
O02W Gd1 O03W 60.5(7) . .
O01W Gd1 O03W 83.1(6) . .
O05W Gd1 O03W 69.0(6) . .
O09W Gd1 O03W 128.2(6) . .
O10W Gd1 O03W 107.9(7) . .
O07W Gd1 O07W 46.4(9) . 2_567
O08W Gd1 O07W 127.2(8) . 2_567
O06W Gd1 O07W 146.0(12) . 2_567
O02W Gd1 O07W 90.0(7) . 2_567
O01W Gd1 O07W 49.8(6) . 2_567
O05W Gd1 O07W 98.5(7) . 2_567
O09W Gd1 O07W 36.6(6) . 2_567
O10W Gd1 O07W 99.7(7) . 2_567
O03W Gd1 O07W 131.0(6) . 2_567
O07W Gd1 O04W 77.0(6) . .
O08W Gd1 O04W 74.6(8) . .
O06W Gd1 O04W 67.2(12) . .
O02W Gd1 O04W 103.9(7) . .
O01W Gd1 O04W 134.5(6) . .
O05W Gd1 O04W 137.5(6) . .
O09W Gd1 O04W 64.1(6) . .
O10W Gd1 O04W 83.6(7) . .
O03W Gd1 O04W 136.6(6) . .
O07W Gd1 O04W 85.2(6) 2_567 .
Gd1 O07W Gd1 133.6(9) . 2_567
C111 P1 C141 110.5(4) . .
C111 P1 C121 109.2(4) . .
C141 P1 C121 108.1(4) . .
C111 P1 C131 111.3(4) . .
C141 P1 C131 110.4(4) . .
C121 P1 C131 107.2(4) . .
C112 C111 C116 119.1(10) . .
C112 C111 P1 120.8(8) . .
C116 C111 P1 120.1(8) . .
C113 C112 C111 123.1(12) . .
C113 C112 H112 118.5 . .
C111 C112 H112 118.5 . .
C112 C113 C114 120.1(13) . .
C112 C113 H113 120.0 . .
C114 C113 H113 120.0 . .
O117 C114 C113 118.5(13) . .
O117 C114 C115 119.1(14) . .
C113 C114 C115 122.3(12) . .
C114 C115 C116 117.3(12) . .
C114 C115 H115 121.4 . .
C116 C115 H115 121.4 . .
C111 C116 C115 118.1(11) . .
C111 C116 H116 121.0 . .
C115 C116 H116 121.0 . .
C114 O117 C117 117.5(8) . .
O117 C117 H11A 109.5 . .
O117 C117 H11B 109.5 . .
H11A C117 H11B 109.5 . .
O117 C117 H11C 109.5 . .
H11A C117 H11C 109.5 . .
H11B C117 H11C 109.5 . .
C126 C121 C122 119.5(8) . .
C126 C121 P1 121.5(6) . .
C122 C121 P1 119.1(6) . .
C123 C122 C121 119.6(8) . .
C123 C122 H122 120.2 . .
C121 C122 H122 120.2 . .
C122 C123 C124 121.7(8) . .
C122 C123 H123 119.2 . .
C124 C123 H123 119.2 . .
C123 C124 C125 118.7(8) . .
C123 C124 H124 120.7 . .
C125 C124 H124 120.7 . .
C126 C125 C124 120.2(8) . .
C126 C125 H125 119.9 . .
C124 C125 H125 119.9 . .
C125 C126 C121 120.4(8) . .
C125 C126 H126 119.8 . .
C121 C126 H126 119.8 . .
C136 C131 C132 120.7(8) . .
C136 C131 P1 118.9(6) . .
C132 C131 P1 120.4(7) . .
C131 C132 C133 118.4(9) . .
C131 C132 H132 120.8 . .
C133 C132 H132 120.8 . .
C134 C133 C132 120.8(8) . .
C134 C133 H133 119.6 . .
C132 C133 H133 119.6 . .
C133 C134 C135 121.4(8) . .
C133 C134 H134 119.3 . .
C135 C134 H134 119.3 . .
C134 C135 C136 118.4(10) . .
C134 C135 H135 120.8 . .
C136 C135 H135 120.8 . .
C131 C136 C135 120.3(9) . .
C131 C136 H136 119.9 . .
C135 C136 H136 119.9 . .
C142 C141 C146 119.6(8) . .
C142 C141 P1 119.8(7) . .
C146 C141 P1 120.4(7) . .
C141 C142 C143 119.0(10) . .
C141 C142 H142 120.5 . .
C143 C142 H142 120.5 . .
C144 C143 C142 120.6(10) . .
C144 C143 H143 119.7 . .
C142 C143 H143 119.7 . .
C145 C144 C143 119.7(9) . .
C145 C144 H144 120.1 . .
C143 C144 H144 120.1 . .
C144 C145 C146 120.7(10) . .
C144 C145 H145 119.6 . .
C146 C145 H145 119.6 . .
C145 C146 C141 120.3(9) . .
C145 C146 H146 119.8 . .
C141 C146 H146 119.8 . .
C211 P2 C231 108.9(4) . .
C211 P2 C221 109.9(4) . .
C231 P2 C221 107.9(4) . .
C211 P2 C241 110.3(4) . .
C231 P2 C241 108.8(4) . .
C221 P2 C241 110.9(4) . .
C216 C211 C212 119.0(8) . .
C216 C211 P2 120.7(6) . .
C212 C211 P2 120.3(7) . .
C213 C212 C211 120.6(9) . .
C213 C212 H212 119.7 . .
C211 C212 H212 119.7 . .
C212 C213 C214 120.1(8) . .
C212 C213 H213 120.0 . .
C214 C213 H213 120.0 . .
O217 C214 C213 115.4(8) . .
O217 C214 C215 124.3(8) . .
C213 C214 C215 120.3(8) . .
C216 C215 C214 119.3(8) . .
C216 C215 H215 120.3 . .
C214 C215 H215 120.3 . .
C215 C216 C211 120.7(8) . .
C215 C216 H216 119.7 . .
C211 C216 H216 119.7 . .
C214 O217 C217 116.8(8) . .
O217 C217 H21A 109.5 . .
O217 C217 H21B 109.5 . .
H21A C217 H21B 109.5 . .
O217 C217 H21C 109.5 . .
H21A C217 H21C 109.5 . .
H21B C217 H21C 109.5 . .
C226 C221 C222 119.5(9) . .
C226 C221 P2 120.2(8) . .
C222 C221 P2 120.3(7) . .
C223 C222 C221 119.3(11) . .
C223 C222 H222 120.4 . .
C221 C222 H222 120.4 . .
C222 C223 C224 119.0(11) . .
C222 C223 H223 120.5 . .
C224 C223 H223 120.5 . .
C225 C224 C223 120.5(10) . .
C225 C224 H224 119.7 . .
C223 C224 H224 119.7 . .
C224 C225 C226 121.4(11) . .
C224 C225 H225 119.3 . .
C226 C225 H225 119.3 . .
C225 C226 C221 120.3(11) . .
C225 C226 H226 119.9 . .
C221 C226 H226 119.9 . .
C232 C231 C236 119.1(9) . .
C232 C231 P2 121.4(7) . .
C236 C231 P2 119.5(8) . .
C233 C232 C231 120.6(10) . .
C233 C232 H232 119.7 . .
C231 C232 H232 119.7 . .
C234 C233 C232 120.3(11) . .
C234 C233 H233 119.8 . .
C232 C233 H233 119.8 . .
C233 C234 C235 120.6(11) . .
C233 C234 H234 119.7 . .
C235 C234 H234 119.7 . .
C234 C235 C236 121.0(11) . .
C234 C235 H235 119.5 . .
C236 C235 H235 119.5 . .
C231 C236 C235 118.4(10) . .
C231 C236 H236 120.8 . .
C235 C236 H236 120.8 . .
C246 C241 C242 120.6(8) . .
C246 C241 P2 120.1(7) . .
C242 C241 P2 119.2(7) . .
C241 C242 C243 119.3(9) . .
C241 C242 H242 120.4 . .
C243 C242 H242 120.4 . .
C244 C243 C242 120.3(9) . .
C244 C243 H243 119.8 . .
C242 C243 H243 119.8 . .
C243 C244 C245 121.5(9) . .
C243 C244 H244 119.3 . .
C245 C244 H244 119.3 . .
C244 C245 C246 119.1(10) . .
C244 C245 H245 120.5 . .
C246 C245 H245 120.5 . .
C241 C246 C245 119.3(10) . .
C241 C246 H246 120.4 . .
C245 C246 H246 120.4 . .
O1 C11 C12 120.9(8) . .
O1 C11 C16 118.2(8) . .
C12 C11 C16 120.9(8) . .
C13 C12 C11 118.0(9) . .
C13 C12 C10 120.9(9) . .
C11 C12 C10 121.1(8) . .
C14 C13 C12 121.6(10) . .
C14 C13 H13 119.2 . .
C12 C13 H13 119.2 . .
C15 C14 C13 120.3(10) . .
C15 C14 S1 119.0(9) . .
C13 C14 S1 120.8(9) . .
C14 C15 C16 121.3(9) . .
C14 C15 H15 119.3 . .
C16 C15 H15 119.3 . .
C15 C16 C11 117.9(8) . .
C15 C16 C40 121.1(8) . .
C11 C16 C40 120.8(8) . .
O12 S1 O13 117.8(8) . .
O12 S1 O11 113.0(8) . .
O13 S1 O11 109.2(7) . .
O12 S1 C14 105.7(8) . .
O13 S1 C14 104.7(6) . .
O11 S1 C14 105.3(6) . .
C26 C10 C12 113.5(8) . .
C26 C10 H101 108.9 . .
C12 C10 H101 108.9 . .
C26 C10 H102 108.9 . .
C12 C10 H102 108.9 . .
H101 C10 H102 107.7 . .
O2 C21 C26 119.9(8) . .
O2 C21 C22 119.7(8) . .
C26 C21 C22 120.4(8) . .
C21 C22 C23 119.8(9) . .
C21 C22 C20 121.2(8) . .
C23 C22 C20 119.0(9) . .
C24 C23 C22 120.0(10) . .
C24 C23 H23 120.0 . .
C22 C23 H23 120.0 . .
C23 C24 C25 120.2(9) . .
C23 C24 S2 118.7(8) . .
C25 C24 S2 121.0(7) . .
C24 C25 C26 121.2(9) . .
C24 C25 H25 119.4 . .
C26 C25 H25 119.4 . .
C21 C26 C25 118.4(9) . .
C21 C26 C10 121.2(8) . .
C25 C26 C10 120.4(9) . .
O22 S2 O26 140.8(8) . .
O22 S2 O21 113.9(5) . .
O26 S2 O21 76.6(8) . .
O22 S2 O25 35.0(8) . .
O26 S2 O25 113.6(6) . .
O21 S2 O25 141.0(8) . .
O22 S2 O24 78.9(8) . .
O26 S2 O24 112.6(6) . .
O21 S2 O24 37.6(8) . .
O25 S2 O24 112.1(6) . .
O22 S2 O23 113.0(5) . .
O26 S2 O23 36.6(8) . .
O21 S2 O23 111.8(5) . .
O25 S2 O23 79.7(8) . .
O24 S2 O23 142.8(8) . .
O22 S2 C24 106.3(5) . .
O26 S2 C24 106.2(5) . .
O21 S2 C24 106.3(5) . .
O25 S2 C24 106.3(5) . .
O24 S2 C24 105.2(5) . .
O23 S2 C24 104.6(5) . .
C22 C20 C36 113.2(7) . .
C22 C20 H201 108.9 . .
C36 C20 H201 108.9 . .
C22 C20 H202 108.9 . .
C36 C20 H202 108.9 . .
H201 C20 H202 107.7 . .
O3 C31 C32 121.7(8) . .
O3 C31 C36 120.4(8) . .
C32 C31 C36 117.8(9) . .
C33 C32 C31 121.0(9) . .
C33 C32 C30 119.6(9) . .
C31 C32 C30 119.4(9) . .
C32 C33 C34 120.6(10) . .
C32 C33 H33 119.7 . .
C34 C33 H33 119.7 . .
C35 C34 C33 118.4(10) . .
C35 C34 S3 120.9(7) . .
C33 C34 S3 120.7(7) . .
C36 C35 C34 121.7(9) . .
C36 C35 H35 119.2 . .
C34 C35 H35 119.2 . .
C35 C36 C31 120.5(9) . .
C35 C36 C20 120.8(8) . .
C31 C36 C20 118.7(9) . .
O36 S3 O32 136.0(7) . .
O36 S3 O31 81.1(7) . .
O32 S3 O31 112.1(5) . .
O36 S3 O34 112.8(6) . .
O32 S3 O34 80.6(7) . .
O31 S3 O34 33.9(7) . .
O36 S3 O33 31.8(7) . .
O32 S3 O33 111.9(5) . .
O31 S3 O33 111.3(5) . .
O34 S3 O33 138.4(7) . .
O36 S3 O35 112.2(6) . .
O32 S3 O35 31.6(7) . .
O31 S3 O35 137.8(7) . .
O34 S3 O35 110.8(5) . .
O33 S3 O35 82.8(7) . .
O36 S3 C34 107.8(5) . .
O32 S3 C34 107.6(4) . .
O31 S3 C34 107.2(4) . .
O34 S3 C34 106.7(5) . .
O33 S3 C34 106.6(4) . .
O35 S3 C34 106.1(5) . .
C32 C30 C46 113.5(7) . .
C32 C30 H301 108.9 . .
C46 C30 H301 108.9 . .
C32 C30 H302 108.9 . .
C46 C30 H302 108.9 . .
H301 C30 H302 107.7 . .
O4 C41 C46 120.5(9) . .
O4 C41 C42 118.5(9) . .
C46 C41 C42 121.0(10) . .
C43 C42 C41 118.6(10) . .
C43 C42 C40 120.8(9) . .
C41 C42 C40 120.5(9) . .
C44 C43 C42 120.0(10) . .
C44 C43 H43 120.0 . .
C42 C43 H43 120.0 . .
C43 C44 C45 120.5(10) . .
C43 C44 S4 120.4(8) . .
C45 C44 S4 119.1(8) . .
C46 C45 C44 120.7(10) . .
C46 C45 H45 119.6 . .
C44 C45 H45 119.6 . .
C45 C46 C41 119.2(10) . .
C45 C46 C30 119.2(10) . .
C41 C46 C30 121.6(10) . .
O46 S4 O45 114.8(6) . .
O46 S4 O42 72.7(7) . .
O45 S4 O42 137.1(8) . .
O46 S4 O43 138.5(8) . .
O45 S4 O43 32.1(7) . .
O42 S4 O43 114.0(6) . .
O46 S4 O41 39.4(7) . .
O45 S4 O41 79.7(7) . .
O42 S4 O41 110.6(5) . .
O43 S4 O41 110.3(5) . .
O46 S4 O44 109.9(6) . .
O45 S4 O44 110.1(6) . .
O42 S4 O44 38.4(7) . .
O43 S4 O44 79.8(7) . .
O41 S4 O44 142.9(8) . .
O46 S4 C44 108.3(5) . .
O45 S4 C44 108.3(5) . .
O42 S4 C44 108.5(5) . .
O43 S4 C44 107.6(5) . .
O41 S4 C44 105.3(5) . .
O44 S4 C44 105.1(5) . .
C16 C40 C42 109.3(8) . .
C16 C40 H401 109.8 . .
C42 C40 H401 109.8 . .
C16 C40 H402 109.8 . .
C42 C40 H402 109.8 . .
H401 C40 H402 108.3 . .
C5 N1 C4 116.1(11) . .
C5 N1 C6 115.6(12) . .
C4 N1 C6 98.1(15) . .
C5 N1 C1 115.3(11) . .
C4 N1 C1 111.5(17) . .
C6 N1 C1 97.6(15) . .
C2 C1 N1 99.9(16) . .
C2 C1 H1A 111.8 . .
N1 C1 H1A 111.8 . .
C2 C1 H1B 111.8 . .
N1 C1 H1B 111.8 . .
H1A C1 H1B 109.5 . .
C1 C2 C3 108.0(9) . .
C1 C2 H2A 110.1 . .
C3 C2 H2A 110.1 . .
C1 C2 H2B 110.1 . .
C3 C2 H2B 110.1 . .
H2A C2 H2B 108.4 . .
C4 C3 C2 107.8(9) . .
C4 C3 H3A 110.1 . .
C2 C3 H3A 110.1 . .
C4 C3 H3B 110.1 . .
C2 C3 H3B 110.1 . .
H3A C3 H3B 108.5 . .
N1 C4 C3 96(2) . .
N1 C4 H4A 112.5 . .
C3 C4 H4A 112.5 . .
N1 C4 H4B 112.5 . .
C3 C4 H4B 112.5 . .
H4A C4 H4B 110.1 . .
N1 C5 H5A 109.5 . .
N1 C5 H5B 109.5 . .
H5A C5 H5B 109.5 . .
N1 C5 H5C 109.5 . .
H5A C5 H5C 109.5 . .
H5B C5 H5C 109.5 . .
N1 C6 C7 123(3) . .
N1 C6 H6A 106.5 . .
C7 C6 H6A 106.5 . .
N1 C6 H6B 106.5 . .
C7 C6 H6B 106.5 . .
H6A C6 H6B 106.5 . .
C6 C7 C8 136.3(16) . .
C6 C7 H7A 103.1 . .
C8 C7 H7A 103.1 . .
C6 C7 H7B 103.1 . .
C8 C7 H7B 103.1 . .
H7A C7 H7B 105.1 . .
C7 C8 C9 135.5(15) . .
C7 C8 H8A 103.3 . .
C9 C8 H8A 103.3 . .
C7 C8 H8B 103.3 . .
C9 C8 H8B 103.3 . .
H8A C8 H8B 105.2 . .
C8 C9 H9A 109.5 . .
C8 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C8 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C5' N1' C4' 116.4(11) . .
C5' N1' C6' 115.5(12) . .
C4' N1' C6' 98.0(15) . .
C5' N1' C1' 115.1(11) . .
C4' N1' C1' 111.6(16) . .
C6' N1' C1' 97.5(15) . .
C2' C1' N1' 102.9(16) . .
C2' C1' H1'A 111.2 . .
N1' C1' H1'A 111.2 . .
C2' C1' H1'B 111.2 . .
N1' C1' H1'B 111.2 . .
H1'A C1' H1'B 109.1 . .
C3' C2' C1' 108.7(9) . .
C3' C2' H2'A 110.0 . .
C1' C2' H2'A 110.0 . .
C3' C2' H2'B 110.0 . .
C1' C2' H2'B 110.0 . .
H2'A C2' H2'B 108.3 . .
C2' C3' C4' 108.2(9) . .
C2' C3' H3'A 110.0 . .
C4' C3' H3'A 110.0 . .
C2' C3' H3'B 110.0 . .
C4' C3' H3'B 110.0 . .
H3'A C3' H3'B 108.4 . .
N1' C4' C3' 104.5(15) . .
N1' C4' H4'A 110.8 . .
C3' C4' H4'A 110.8 . .
N1' C4' H4'B 110.8 . .
C3' C4' H4'B 110.8 . .
H4'A C4' H4'B 108.9 . .
N1' C5' H5'A 109.5 . .
N1' C5' H5'B 109.5 . .
H5'A C5' H5'B 109.5 . .
N1' C5' H5'C 109.5 . .
H5'A C5' H5'C 109.5 . .
H5'B C5' H5'C 109.5 . .
N1' C6' C7' 110(2) . .
N1' C6' H6'A 109.8 . .
C7' C6' H6'A 109.8 . .
N1' C6' H6'B 109.8 . .
C7' C6' H6'B 109.8 . .
H6'A C6' H6'B 108.2 . .
C8' C7' C6' 136.0(19) . .
C8' C7' H7'A 103.2 . .
C6' C7' H7'A 103.2 . .
C8' C7' H7'B 103.2 . .
C6' C7' H7'B 103.2 . .
H7'A C7' H7'B 105.2 . .
C9' C8' C7' 136.9(19) . .
C9' C8' H8'A 102.9 . .
C7' C8' H8'A 102.9 . .
C9' C8' H8'B 102.9 . .
C7' C8' H8'B 102.9 . .
H8'A C8' H8'B 105.1 . .
C8' C9' H9'A 109.5 . .
C8' C9' H9'B 109.5 . .
H9'A C9' H9'B 109.5 . .
C8' C9' H9'C 109.5 . .
H9'A C9' H9'C 109.5 . .
H9'B C9' H9'C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Gd1 O07W 2.34(2) .
Gd1 O08W 2.35(3) .
Gd1 O06W 2.36(5) .
Gd1 O02W 2.38(2) .
Gd1 O01W 2.432(17) .
Gd1 O05W 2.45(2) .
Gd1 O09W 2.488(19) .
Gd1 O10W 2.55(2) .
Gd1 O03W 2.58(2) .
Gd1 O07W 2.60(2) 2_567
Gd1 O04W 2.677(18) .
O07W Gd1 2.60(2) 2_567
P1 C111 1.767(11) .
P1 C141 1.783(9) .
P1 C121 1.791(9) .
P1 C131 1.802(8) .
C111 C112 1.388(13) .
C111 C116 1.403(14) .
C112 C113 1.279(15) .
C112 H112 0.9500 .
C113 C114 1.368(19) .
C113 H113 0.9500 .
C114 O117 1.360(2) .
C114 C115 1.39(2) .
C115 C116 1.427(16) .
C115 H115 0.9500 .
C116 H116 0.9500 .
O117 C117 1.459(2) .
C117 H11A 0.9800 .
C117 H11B 0.9800 .
C117 H11C 0.9800 .
C121 C126 1.386(12) .
C121 C122 1.402(11) .
C122 C123 1.360(12) .
C122 H122 0.9500 .
C123 C124 1.381(12) .
C123 H123 0.9500 .
C124 C125 1.402(12) .
C124 H124 0.9500 .
C125 C126 1.372(12) .
C125 H125 0.9500 .
C126 H126 0.9500 .
C131 C136 1.362(13) .
C131 C132 1.389(12) .
C132 C133 1.398(12) .
C132 H132 0.9500 .
C133 C134 1.349(14) .
C133 H133 0.9500 .
C134 C135 1.374(13) .
C134 H134 0.9500 .
C135 C136 1.411(12) .
C135 H135 0.9500 .
C136 H136 0.9500 .
C141 C142 1.391(13) .
C141 C146 1.396(13) .
C142 C143 1.399(13) .
C142 H142 0.9500 .
C143 C144 1.389(15) .
C143 H143 0.9500 .
C144 C145 1.367(14) .
C144 H144 0.9500 .
C145 C146 1.377(12) .
C145 H145 0.9500 .
C146 H146 0.9500 .
P2 C211 1.776(8) .
P2 C231 1.785(10) .
P2 C221 1.794(9) .
P2 C241 1.799(9) .
C211 C216 1.390(12) .
C211 C212 1.399(12) .
C212 C213 1.375(12) .
C212 H212 0.9500 .
C213 C214 1.380(13) .
C213 H213 0.9500 .
C214 O217 1.343(10) .
C214 C215 1.399(12) .
C215 C216 1.384(11) .
C215 H215 0.9500 .
C216 H216 0.9500 .
O217 C217 1.437(13) .
C217 H21A 0.9800 .
C217 H21B 0.9800 .
C217 H21C 0.9800 .
C221 C226 1.383(13) .
C221 C222 1.394(14) .
C222 C223 1.389(14) .
C222 H222 0.9500 .
C223 C224 1.412(17) .
C223 H223 0.9500 .
C224 C225 1.323(16) .
C224 H224 0.9500 .
C225 C226 1.367(13) .
C225 H225 0.9500 .
C226 H226 0.9500 .
C231 C232 1.392(13) .
C231 C236 1.403(13) .
C232 C233 1.391(14) .
C232 H232 0.9500 .
C233 C234 1.355(15) .
C233 H233 0.9500 .
C234 C235 1.364(16) .
C234 H234 0.9500 .
C235 C236 1.412(15) .
C235 H235 0.9500 .
C236 H236 0.9500 .
C241 C246 1.373(13) .
C241 C242 1.384(12) .
C242 C243 1.394(12) .
C242 H242 0.9500 .
C243 C244 1.341(14) .
C243 H243 0.9500 .
C244 C245 1.381(15) .
C244 H244 0.9500 .
C245 C246 1.405(14) .
C245 H245 0.9500 .
C246 H246 0.9500 .
O1 C11 1.353(10) .
C11 C12 1.397(12) .
C11 C16 1.419(12) .
C12 C13 1.392(13) .
C12 C10 1.522(12) .
C13 C14 1.383(15) .
C13 H13 0.9500 .
C14 C15 1.351(15) .
C14 S1 1.788(11) .
C15 C16 1.404(13) .
C15 H15 0.9500 .
C16 C40 1.505(13) .
S1 O12 1.332(16) .
S1 O13 1.415(10) .
S1 O11 1.526(12) .
C10 C26 1.516(13) .
C10 H101 0.9900 .
C10 H102 0.9900 .
O2 C21 1.360(10) .
C21 C26 1.389(12) .
C21 C22 1.397(12) .
C22 C23 1.398(13) .
C22 C20 1.536(13) .
C23 C24 1.361(13) .
C23 H23 0.9500 .
C24 C25 1.389(14) .
C24 S2 1.761(10) .
C25 C26 1.394(13) .
C25 H25 0.9500 .
S2 O22 1.427(9) .
S2 O26 1.429(9) .
S2 O21 1.431(9) .
S2 O25 1.435(9) .
S2 O24 1.444(9) .
S2 O23 1.452(9) .
C20 C36 1.539(13) .
C20 H201 0.9900 .
C20 H202 0.9900 .
O3 C31 1.324(11) .
C31 C32 1.393(13) .
C31 C36 1.428(12) .
C32 C33 1.361(14) .
C32 C30 1.537(13) .
C33 C34 1.422(13) .
C33 H33 0.9500 .
C34 C35 1.372(13) .
C34 S3 1.743(11) .
C35 C36 1.355(13) .
C35 H35 0.9500 .
S3 O36 1.432(8) .
S3 O32 1.441(7) .
S3 O31 1.447(7) .
S3 O34 1.447(8) .
S3 O33 1.453(7) .
S3 O35 1.457(8) .
C30 C46 1.541(14) .
C30 H301 0.9900 .
C30 H302 0.9900 .
O4 C41 1.359(12) .
C41 C46 1.390(14) .
C41 C42 1.402(13) .
C42 C43 1.396(13) .
C42 C40 1.522(14) .
C43 C44 1.377(14) .
C43 H43 0.9500 .
C44 C45 1.388(14) .
C44 S4 1.758(11) .
C45 C46 1.370(14) .
C45 H45 0.9500 .
S4 O46 1.405(9) .
S4 O45 1.407(9) .
S4 O42 1.408(8) .
S4 O43 1.412(9) .
S4 O41 1.451(9) .
S4 O44 1.458(9) .
C40 H401 0.9900 .
C40 H402 0.9900 .
N1 C5 1.490(10) .
N1 C4 1.503(10) .
N1 C6 1.511(10) .
N1 C1 1.515(10) .
C1 C2 1.508(10) .
C1 H1A 0.9900 .
C1 H1B 0.9900 .
C2 C3 1.511(10) .
C2 H2A 0.9900 .
C2 H2B 0.9900 .
C3 C4 1.510(10) .
C3 H3A 0.9900 .
C3 H3B 0.9900 .
C4 H4A 0.9900 .
C4 H4B 0.9900 .
C5 H5A 0.9800 .
C5 H5B 0.9800 .
C5 H5C 0.9800 .
C6 C7 1.517(10) .
C6 H6A 0.9900 .
C6 H6B 0.9900 .
C7 C8 1.521(10) .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C8 C9 1.521(10) .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
N1' C5' 1.489(10) .
N1' C4' 1.502(10) .
N1' C6' 1.513(10) .
N1' C1' 1.516(10) .
C1' C2' 1.509(10) .
C1' H1'A 0.9900 .
C1' H1'B 0.9900 .
C2' C3' 1.503(10) .
C2' H2'A 0.9900 .
C2' H2'B 0.9900 .
C3' C4' 1.513(10) .
C3' H3'A 0.9900 .
C3' H3'B 0.9900 .
C4' H4'A 0.9900 .
C4' H4'B 0.9900 .
C5' H5'A 0.9800 .
C5' H5'B 0.9800 .
C5' H5'C 0.9800 .
C6' C7' 1.518(10) .
C6' H6'A 0.9900 .
C6' H6'B 0.9900 .
C7' C8' 1.518(10) .
C7' H7'A 0.9900 .
C7' H7'B 0.9900 .
C8' C9' 1.513(10) .
C8' H8'A 0.9900 .
C8' H8'B 0.9900 .
C9' H9'A 0.9800 .
C9' H9'B 0.9800 .
C9' H9'C 0.9800 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
O08W Gd1 O07W Gd1 171.8(14) . 2_567
O06W Gd1 O07W Gd1 131.4(18) . 2_567
O02W Gd1 O07W Gd1 -0.9(18) . 2_567
O01W Gd1 O07W Gd1 -47.7(11) . 2_567
O05W Gd1 O07W Gd1 -117.1(13) . 2_567
O09W Gd1 O07W Gd1 29.3(11) . 2_567
O10W Gd1 O07W Gd1 -172.6(16) . 2_567
O03W Gd1 O07W Gd1 -103.6(14) . 2_567
O07W Gd1 O07W Gd1 -0.001(2) 2_567 2_567
O04W Gd1 O07W Gd1 95.7(12) . 2_567
C141 P1 C111 C112 -127.7(7) . .
C121 P1 C111 C112 -8.9(8) . .
C131 P1 C111 C112 109.3(7) . .
C141 P1 C111 C116 50.7(8) . .
C121 P1 C111 C116 169.5(7) . .
C131 P1 C111 C116 -72.4(8) . .
C116 C111 C112 C113 2.2(14) . .
P1 C111 C112 C113 -179.4(8) . .
C111 C112 C113 C114 -2.7(17) . .
C112 C113 C114 O117 179.5(13) . .
C112 C113 C114 C115 2.8(19) . .
O117 C114 C115 C116 -178.9(13) . .
C113 C114 C115 C116 -2.2(17) . .
C112 C111 C116 C115 -1.6(13) . .
P1 C111 C116 C115 -180.0(7) . .
C114 C115 C116 C111 1.6(15) . .
C113 C114 O117 C117 176(3) . .
C115 C114 O117 C117 -7(3) . .
C111 P1 C121 C126 85.3(9) . .
C141 P1 C121 C126 -154.4(8) . .
C131 P1 C121 C126 -35.4(9) . .
C111 P1 C121 C122 -93.7(8) . .
C141 P1 C121 C122 26.5(8) . .
C131 P1 C121 C122 145.6(7) . .
C126 C121 C122 C123 0.4(13) . .
P1 C121 C122 C123 179.5(7) . .
C121 C122 C123 C124 1.3(13) . .
C122 C123 C124 C125 -2.5(14) . .
C123 C124 C125 C126 2.0(15) . .
C124 C125 C126 C121 -0.3(16) . .
C122 C121 C126 C125 -0.9(15) . .
P1 C121 C126 C125 -179.9(8) . .
C111 P1 C131 C136 -163.5(7) . .
C141 P1 C131 C136 73.4(8) . .
C121 P1 C131 C136 -44.1(8) . .
C111 P1 C131 C132 19.8(8) . .
C141 P1 C131 C132 -103.3(7) . .
C121 P1 C131 C132 139.2(7) . .
C136 C131 C132 C133 0.4(12) . .
P1 C131 C132 C133 177.0(6) . .
C131 C132 C133 C134 -0.9(13) . .
C132 C133 C134 C135 1.2(14) . .
C133 C134 C135 C136 -0.9(14) . .
C132 C131 C136 C135 -0.2(13) . .
P1 C131 C136 C135 -176.8(7) . .
C134 C135 C136 C131 0.4(14) . .
C111 P1 C141 C142 25.8(8) . .
C121 P1 C141 C142 -93.7(8) . .
C131 P1 C141 C142 149.4(7) . .
C111 P1 C141 C146 -159.6(7) . .
C121 P1 C141 C146 80.9(7) . .
C131 P1 C141 C146 -36.0(8) . .
C146 C141 C142 C143 0.5(14) . .
P1 C141 C142 C143 175.2(8) . .
C141 C142 C143 C144 -0.8(16) . .
C142 C143 C144 C145 -0.3(16) . .
C143 C144 C145 C146 1.6(15) . .
C144 C145 C146 C141 -1.8(13) . .
C142 C141 C146 C145 0.7(13) . .
P1 C141 C146 C145 -173.9(7) . .
C231 P2 C211 C216 139.7(6) . .
C221 P2 C211 C216 21.6(8) . .
C241 P2 C211 C216 -100.9(7) . .
C231 P2 C211 C212 -42.2(7) . .
C221 P2 C211 C212 -160.2(7) . .
C241 P2 C211 C212 77.3(8) . .
C216 C211 C212 C213 0.8(12) . .
P2 C211 C212 C213 -177.4(6) . .
C211 C212 C213 C214 -1.6(12) . .
C212 C213 C214 O217 -178.8(7) . .
C212 C213 C214 C215 1.7(12) . .
O217 C214 C215 C216 179.5(7) . .
C213 C214 C215 C216 -1.0(12) . .
C214 C215 C216 C211 0.2(11) . .
C212 C211 C216 C215 -0.1(11) . .
P2 C211 C216 C215 178.1(6) . .
C213 C214 O217 C217 175.1(9) . .
C215 C214 O217 C217 -5.4(13) . .
C211 P2 C221 C226 90.7(8) . .
C231 P2 C221 C226 -28.0(9) . .
C241 P2 C221 C226 -147.1(7) . .
C211 P2 C221 C222 -88.9(8) . .
C231 P2 C221 C222 152.4(8) . .
C241 P2 C221 C222 33.3(9) . .
C226 C221 C222 C223 -0.2(15) . .
P2 C221 C222 C223 179.4(9) . .
C221 C222 C223 C224 0.4(17) . .
C222 C223 C224 C225 -1.6(18) . .
C223 C224 C225 C226 2.5(18) . .
C224 C225 C226 C221 -2.3(16) . .
C222 C221 C226 C225 1.1(14) . .
P2 C221 C226 C225 -178.5(7) . .
C211 P2 C231 C232 -37.5(8) . .
C221 P2 C231 C232 81.7(8) . .
C241 P2 C231 C232 -157.9(7) . .
C211 P2 C231 C236 144.0(7) . .
C221 P2 C231 C236 -96.7(7) . .
C241 P2 C231 C236 23.6(8) . .
C236 C231 C232 C233 1.0(13) . .
P2 C231 C232 C233 -177.4(7) . .
C231 C232 C233 C234 -0.3(14) . .
C232 C233 C234 C235 -0.8(14) . .
C233 C234 C235 C236 1.2(15) . .
C232 C231 C236 C235 -0.7(12) . .
P2 C231 C236 C235 177.8(7) . .
C234 C235 C236 C231 -0.4(14) . .
C211 P2 C241 C246 151.4(9) . .
C231 P2 C241 C246 -89.2(10) . .
C221 P2 C241 C246 29.4(11) . .
C211 P2 C241 C242 -30.8(10) . .
C231 P2 C241 C242 88.7(9) . .
C221 P2 C241 C242 -152.8(8) . .
C246 C241 C242 C243 0.2(16) . .
P2 C241 C242 C243 -177.6(8) . .
C241 C242 C243 C244 -1.4(16) . .
C242 C243 C244 C245 1.4(17) . .
C243 C244 C245 C246 -0.1(19) . .
C242 C241 C246 C245 1.0(17) . .
P2 C241 C246 C245 178.8(9) . .
C244 C245 C246 C241 -1.1(19) . .
O1 C11 C12 C13 176.1(8) . .
C16 C11 C12 C13 -0.7(14) . .
O1 C11 C12 C10 -6.0(13) . .
C16 C11 C12 C10 177.3(8) . .
C11 C12 C13 C14 -1.0(15) . .
C10 C12 C13 C14 -178.9(10) . .
C12 C13 C14 C15 2.0(17) . .
C12 C13 C14 S1 -178.3(8) . .
C13 C14 C15 C16 -1.4(17) . .
S1 C14 C15 C16 179.0(8) . .
C14 C15 C16 C11 -0.2(15) . .
C14 C15 C16 C40 174.4(10) . .
O1 C11 C16 C15 -175.6(8) . .
C12 C11 C16 C15 1.3(13) . .
O1 C11 C16 C40 9.8(13) . .
C12 C11 C16 C40 -173.3(9) . .
C15 C14 S1 O12 126.2(11) . .
C13 C14 S1 O12 -53.4(12) . .
C15 C14 S1 O13 -108.7(10) . .
C13 C14 S1 O13 71.6(11) . .
C15 C14 S1 O11 6.4(11) . .
C13 C14 S1 O11 -173.3(10) . .
C13 C12 C10 C26 86.2(11) . .
C11 C12 C10 C26 -91.7(11) . .
O2 C21 C22 C23 179.7(8) . .
C26 C21 C22 C23 2.3(13) . .
O2 C21 C22 C20 1.9(12) . .
C26 C21 C22 C20 -175.6(8) . .
C21 C22 C23 C24 -2.1(14) . .
C20 C22 C23 C24 175.8(8) . .
C22 C23 C24 C25 0.4(14) . .
C22 C23 C24 S2 -175.3(7) . .
C23 C24 C25 C26 1.1(15) . .
S2 C24 C25 C26 176.7(7) . .
O2 C21 C26 C25 -178.2(8) . .
C22 C21 C26 C25 -0.8(13) . .
O2 C21 C26 C10 3.6(12) . .
C22 C21 C26 C10 -179.0(8) . .
C24 C25 C26 C21 -0.9(14) . .
C24 C25 C26 C10 177.3(9) . .
C12 C10 C26 C21 80.1(11) . .
C12 C10 C26 C25 -98.1(10) . .
C23 C24 S2 O22 -54.1(10) . .
C25 C24 S2 O22 130.2(10) . .
C23 C24 S2 O26 103.7(12) . .
C25 C24 S2 O26 -71.9(12) . .
C23 C24 S2 O21 -175.9(10) . .
C25 C24 S2 O21 8.5(11) . .
C23 C24 S2 O25 -17.6(13) . .
C25 C24 S2 O25 166.7(12) . .
C23 C24 S2 O24 -136.7(12) . .
C25 C24 S2 O24 47.6(12) . .
C23 C24 S2 O23 65.7(10) . .
C25 C24 S2 O23 -109.9(10) . .
C21 C22 C20 C36 -88.9(10) . .
C23 C22 C20 C36 93.3(10) . .
O3 C31 C32 C33 177.3(8) . .
C36 C31 C32 C33 -1.9(13) . .
O3 C31 C32 C30 -1.6(13) . .
C36 C31 C32 C30 179.1(8) . .
C31 C32 C33 C34 -0.2(14) . .
C30 C32 C33 C34 178.8(8) . .
C32 C33 C34 C35 1.9(13) . .
C32 C33 C34 S3 -175.4(7) . .
C33 C34 C35 C36 -1.4(13) . .
S3 C34 C35 C36 175.8(7) . .
C34 C35 C36 C31 -0.7(13) . .
C34 C35 C36 C20 -178.7(8) . .
O3 C31 C36 C35 -176.9(8) . .
C32 C31 C36 C35 2.4(12) . .
O3 C31 C36 C20 1.1(12) . .
C32 C31 C36 C20 -179.6(8) . .
C22 C20 C36 C35 -98.9(10) . .
C22 C20 C36 C31 83.1(10) . .
C35 C34 S3 O36 88.4(11) . .
C33 C34 S3 O36 -94.4(10) . .
C35 C34 S3 O32 -64.9(9) . .
C33 C34 S3 O32 112.3(9) . .
C35 C34 S3 O31 174.4(8) . .
C33 C34 S3 O31 -8.4(9) . .
C35 C34 S3 O34 -150.1(10) . .
C33 C34 S3 O34 27.1(11) . .
C35 C34 S3 O33 55.2(9) . .
C33 C34 S3 O33 -127.6(8) . .
C35 C34 S3 O35 -31.9(11) . .
C33 C34 S3 O35 145.3(10) . .
C33 C32 C30 C46 102.6(11) . .
C31 C32 C30 C46 -78.4(12) . .
O4 C41 C42 C43 175.2(8) . .
C46 C41 C42 C43 -2.7(13) . .
O4 C41 C42 C40 -8.4(12) . .
C46 C41 C42 C40 173.7(8) . .
C41 C42 C43 C44 1.5(13) . .
C40 C42 C43 C44 -174.9(8) . .
C42 C43 C44 C45 0.4(13) . .
C42 C43 C44 S4 179.6(7) . .
C43 C44 C45 C46 -1.2(13) . .
S4 C44 C45 C46 179.6(7) . .
C44 C45 C46 C41 0.0(13) . .
C44 C45 C46 C30 -178.4(8) . .
O4 C41 C46 C45 -175.9(8) . .
C42 C41 C46 C45 2.0(13) . .
O4 C41 C46 C30 2.4(13) . .
C42 C41 C46 C30 -179.7(8) . .
C32 C30 C46 C45 -87.7(11) . .
C32 C30 C46 C41 94.0(11) . .
C43 C44 S4 O46 37.2(11) . .
C45 C44 S4 O46 -143.6(10) . .
C43 C44 S4 O45 -87.8(10) . .
C45 C44 S4 O45 91.4(10) . .
C43 C44 S4 O42 114.6(10) . .
C45 C44 S4 O42 -66.2(10) . .
C43 C44 S4 O43 -121.6(9) . .
C45 C44 S4 O43 57.6(10) . .
C43 C44 S4 O41 -3.8(10) . .
C45 C44 S4 O41 175.3(9) . .
C43 C44 S4 O44 154.6(10) . .
C45 C44 S4 O44 -26.2(10) . .
C15 C16 C40 C42 -80.5(11) . .
C11 C16 C40 C42 94.0(10) . .
C43 C42 C40 C16 81.4(10) . .
C41 C42 C40 C16 -94.9(10) . .
C5 N1 C1 C2 -105(3) . .
C4 N1 C1 C2 30(3) . .
C6 N1 C1 C2 132(2) . .
N1 C1 C2 C3 -5(4) . .
C1 C2 C3 C4 -21(5) . .
C5 N1 C4 C3 94(3) . .
C6 N1 C4 C3 -143(3) . .
C1 N1 C4 C3 -41(3) . .
C2 C3 C4 N1 36(4) . .
C5 N1 C6 C7 -55(5) . .
C4 N1 C6 C7 -180(5) . .
C1 N1 C6 C7 67(5) . .
N1 C6 C7 C8 -146(9) . .
C6 C7 C8 C9 8(18) . .
C5' N1' C1' C2' -153(2) . .
C4' N1' C1' C2' -17(3) . .
C6' N1' C1' C2' 85(2) . .
N1' C1' C2' C3' 20(4) . .
C1' C2' C3' C4' -17(5) . .
C5' N1' C4' C3' 142(3) . .
C6' N1' C4' C3' -94(3) . .
C1' N1' C4' C3' 7(4) . .
C2' C3' C4' N1' 6(5) . .
C5' N1' C6' C7' 50(4) . .
C4' N1' C6' C7' -75(4) . .
C1' N1' C6' C7' 172(4) . .
N1' C6' C7' C8' -163(7) . .
C6' C7' C8' C9' 50(12) . .
