#------------------------------------------------------------------------------
#$Date: 2016-03-26 20:55:11 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180455 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/24/7212471.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_7212471
loop_
_publ_author_name
'Ling, Irene'
'Alias, Yatimah'
'Sobolev, Alexandre N.'
'Raston, Colin L.'
_publ_section_title
;
 Lanthanoid assisted self-assembly of imidazolium cations in organic
 bi-layers
;
_journal_issue                   6
_journal_name_full               CrystEngComm
_journal_page_first              1869
_journal_paper_doi               10.1039/c000487c
_journal_volume                  12
_journal_year                    2010
_chemical_formula_moiety
'2(C28 H20 O16 S4), 4(C25 H22 P), Gd O8 H16, C6 H11 N2, 43(H2 O)'
_chemical_formula_sum            'C162 H241 Gd N2 O83 P4 S8'
_chemical_formula_weight         4082.18
_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                100.112(5)
_cell_angle_beta                 102.224(4)
_cell_angle_gamma                97.190(5)
_cell_formula_units_Z            1
_cell_length_a                   14.7508(8)
_cell_length_b                   17.847(1)
_cell_length_c                   22.1096(9)
_cell_measurement_reflns_used    14769
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.71
_cell_measurement_theta_min      2.62
_cell_volume                     5519.9(5)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET)
(compiled Jun 10 2008,16:49:55)
;
_computing_data_collection
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET)
(compiled Jun 10 2008,16:49:55)
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET)
(compiled Jun 10 2008,16:49:55)
;
_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 0.996
_diffrn_measured_fraction_theta_max 0.892
_diffrn_measurement_device_type  'Oxford Diffraction Gemini-R Ultra, Ruby CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1070
_diffrn_reflns_av_sigmaI/netI    0.2017
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            92749
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.86
_diffrn_reflns_theta_min         2.64
_exptl_absorpt_coefficient_mu    0.488
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7253
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET)
(compiled Jun 10 2008,16:49:55)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.228
_exptl_crystal_density_meas      ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2143
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.314
_refine_diff_density_min         -0.908
_refine_diff_density_rms         0.127
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1130
_refine_ls_number_reflns         25866
_refine_ls_number_restraints     135
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.2676
_refine_ls_R_factor_gt           0.1569
_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)+(0.0600P)²+75.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3047
_refine_ls_wR_factor_ref         0.3560
_reflns_number_gt                12311
_reflns_number_total             25866
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c000487c.txt
_cod_data_source_block           250708a
_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_database_code               7212471
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 0.49642(8) 0.06267(7) 0.52491(5) 0.0433(3) Uani 0.50 1 d P . .
O01W O 0.4168(10) 0.0982(8) 0.6106(6) 0.042(3) Uiso 0.50 1 d P A 1
O02W O 0.3479(12) 0.0982(10) 0.4753(8) 0.070(5) Uiso 0.50 1 d P . 1
O03W O 0.4375(18) -0.0418(14) 0.4383(12) 0.117(8) Uiso 0.50 1 d P . 1
O04W O 0.4522(14) -0.0480(12) 0.5677(9) 0.089(6) Uiso 0.50 1 d P . 1
O05W O 0.5575(11) 0.1121(10) 0.4448(7) 0.061(4) Uiso 0.50 1 d P . 1
O06W O 0.6178(13) -0.0142(10) 0.5105(8) 0.076(5) Uiso 0.50 1 d P . 1
O07W O 0.6324(11) 0.1069(9) 0.6157(7) 0.056(4) Uiso 0.50 1 d P . 1
O08W O 0.5181(12) 0.2027(10) 0.5520(8) 0.068(5) Uiso 0.50 1 d P A 1
O1 O -0.0607(4) -0.0926(3) 0.0990(3) 0.0335(14) Uani 1 1 d . . .
H1 H -0.1118 -0.0763 0.1014 0.050 Uiso 1 1 calc R . .
C11 C 0.0043(6) -0.0618(5) 0.1518(4) 0.030(2) Uani 1 1 d . . .
C12 C 0.0773(7) -0.0992(5) 0.1731(4) 0.033(2) Uani 1 1 d . . .
C13 C 0.1463(7) -0.0659(6) 0.2288(5) 0.041(2) Uani 1 1 d . . .
H13 H 0.1960 -0.0927 0.2424 0.050 Uiso 1 1 calc R . .
C14 C 0.1430(6) 0.0045(5) 0.2635(5) 0.040(2) Uani 1 1 d D B .
C15 C 0.0697(6) 0.0428(5) 0.2430(4) 0.035(2) Uani 1 1 d . . .
H15 H 0.0657 0.0904 0.2685 0.041 Uiso 1 1 calc R . .
C16 C 0.0029(7) 0.0145(5) 0.1873(4) 0.036(2) Uani 1 1 d . . .
S1 S 0.2250(2) 0.04702(17) 0.33409(15) 0.0613(8) Uani 1 1 d D . .
O11 O 0.3081(6) 0.0128(6) 0.3314(5) 0.074(2) Uiso 0.67 1 d PD B 1
O12 O 0.2435(7) 0.1271(5) 0.3359(5) 0.074(2) Uiso 0.67 1 d PD B 1
O13 O 0.1863(7) 0.0282(6) 0.3837(4) 0.074(2) Uiso 0.67 1 d PD B 1
O11' O 0.2775(11) -0.0079(8) 0.3537(7) 0.085(5) Uiso 0.33 1 d PD B 2
O12' O 0.2810(11) 0.1107(9) 0.3201(7) 0.085(5) Uiso 0.33 1 d PD B 2
O13' O 0.1715(10) 0.0751(12) 0.3777(6) 0.085(5) Uiso 0.33 1 d PD B 2
C10 C 0.0841(6) -0.1789(5) 0.1364(5) 0.034(2) Uani 1 1 d . . .
H10A H 0.0614 -0.1812 0.0906 0.041 Uiso 1 1 calc R . .
H10B H 0.1510 -0.1854 0.1444 0.041 Uiso 1 1 calc R . .
O2 O -0.1169(5) -0.2309(4) 0.0878(3) 0.0411(16) Uani 1 1 d . . .
H2 H -0.0929 -0.1834 0.0950 0.062 Uiso 1 1 calc R . .
C21 C -0.0684(7) -0.2649(5) 0.1305(4) 0.035(2) Uani 1 1 d . . .
C22 C -0.1199(7) -0.3294(5) 0.1465(5) 0.038(2) Uani 1 1 d . . .
C23 C -0.0691(8) -0.3678(5) 0.1878(5) 0.046(3) Uani 1 1 d . . .
H23 H -0.1018 -0.4099 0.2000 0.055 Uiso 1 1 calc R . .
C24 C 0.0282(7) -0.3474(5) 0.2124(5) 0.047(3) Uani 1 1 d D C .
C25 C 0.0743(7) -0.2848(5) 0.1960(5) 0.038(2) Uani 1 1 d . . .
H25 H 0.1399 -0.2685 0.2138 0.046 Uiso 1 1 calc R . .
C26 C 0.0275(6) -0.2455(5) 0.1545(5) 0.036(2) Uani 1 1 d . . .
S2 S 0.0879(2) -0.40465(18) 0.25838(19) 0.0792(11) Uani 1 1 d D . .
O21 O 0.1801(6) -0.3648(6) 0.2868(5) 0.068(2) Uiso 0.67 1 d PD C 1
O22 O 0.0337(7) -0.4274(6) 0.2983(4) 0.068(2) Uiso 0.67 1 d PD C 1
O23 O 0.0936(7) -0.4726(5) 0.2108(4) 0.068(2) Uiso 0.67 1 d PD C 1
O21' O 0.0451(12) -0.4821(5) 0.2364(8) 0.087(5) Uiso 0.33 1 d PD C 2
O22' O 0.1844(6) -0.3892(11) 0.2580(9) 0.087(5) Uiso 0.33 1 d PD C 2
O23' O 0.0772(14) -0.3768(11) 0.3224(5) 0.087(5) Uiso 0.33 1 d PD C 2
C20 C -0.2228(7) -0.3531(5) 0.1206(5) 0.043(2) Uani 1 1 d . . .
H20A H -0.2406 -0.4068 0.1250 0.051 Uiso 1 1 calc R . .
H20B H -0.2371 -0.3529 0.0748 0.051 Uiso 1 1 calc R . .
O3 O -0.2982(5) -0.2288(4) 0.0697(3) 0.0414(16) Uani 1 1 d . . .
H3 H -0.2468 -0.2437 0.0660 0.062 Uiso 1 1 calc R . .
C31 C -0.3163(7) -0.2407(5) 0.1251(4) 0.036(2) Uani 1 1 d . . .
C32 C -0.3658(6) -0.1930(5) 0.1563(4) 0.031(2) Uani 1 1 d . . .
C33 C -0.3895(6) -0.2078(5) 0.2098(4) 0.032(2) Uani 1 1 d . . .
H33 H -0.4248 -0.1752 0.2305 0.038 Uiso 1 1 calc R . .
C34 C -0.3623(5) -0.2703(4) 0.2347(4) 0.032(2) Uani 1 1 d D D .
C35 C -0.3086(6) -0.3156(5) 0.2061(4) 0.032(2) Uani 1 1 d . . .
H35 H -0.2879 -0.3567 0.2244 0.038 Uiso 1 1 calc R . .
C36 C -0.2836(6) -0.3031(5) 0.1513(4) 0.034(2) Uani 1 1 d . . .
S3 S -0.39813(19) -0.29202(15) 0.30135(13) 0.0462(7) Uani 1 1 d D . .
O31 O -0.4593(6) -0.2419(5) 0.3163(4) 0.0743(19) Uiso 0.75 1 d PD D 1
O32 O -0.4458(7) -0.3695(5) 0.2827(5) 0.0743(19) Uiso 0.75 1 d PD D 1
O33 O -0.3167(6) -0.2841(6) 0.3492(4) 0.0743(19) Uiso 0.75 1 d PD D 1
O31' O -0.3649(15) -0.3591(9) 0.3134(9) 0.073(6) Uiso 0.25 1 d PD D 2
O32' O -0.3594(15) -0.2282(8) 0.3513(5) 0.073(6) Uiso 0.25 1 d PD D 2
O33' O -0.4972(6) -0.3026(14) 0.2862(8) 0.073(6) Uiso 0.25 1 d PD D 2
C30 C -0.3862(6) -0.1190(5) 0.1341(4) 0.030(2) Uani 1 1 d . . .
H30A H -0.3868 -0.1253 0.0886 0.036 Uiso 1 1 calc R . .
H30B H -0.4493 -0.1098 0.1391 0.036 Uiso 1 1 calc R . .
O4 O -0.2280(4) -0.0624(3) 0.0924(3) 0.0321(14) Uani 1 1 d . . .
H4 H -0.2550 -0.1093 0.0842 0.048 Uiso 1 1 calc R . .
C41 C -0.2356(6) -0.0272(5) 0.1501(4) 0.0272(19) Uani 1 1 d . . .
C42 C -0.1627(6) 0.0350(5) 0.1870(4) 0.031(2) Uani 1 1 d . . .
C43 C -0.1732(6) 0.0691(5) 0.2449(4) 0.031(2) Uani 1 1 d . . .
H43 H -0.1250 0.1091 0.2711 0.037 Uiso 1 1 calc R . .
C44 C -0.2514(7) 0.0475(5) 0.2663(4) 0.035(2) Uani 1 1 d . . .
C45 C -0.3216(6) -0.0111(5) 0.2309(4) 0.033(2) Uani 1 1 d . . .
H45 H -0.3751 -0.0254 0.2465 0.040 Uiso 1 1 calc R . .
C46 C -0.3141(6) -0.0503(5) 0.1710(4) 0.030(2) Uani 1 1 d . . .
S4 S -0.2610(2) 0.09716(18) 0.34079(13) 0.0533(7) Uani 1 1 d . . .
O41 O -0.3437(6) 0.0593(6) 0.3517(4) 0.080(3) Uani 1 1 d . . .
O42 O -0.1785(6) 0.0950(6) 0.3844(4) 0.090(3) Uani 1 1 d . . .
O43 O -0.2711(8) 0.1758(5) 0.3330(5) 0.090(3) Uani 1 1 d . . .
C40 C -0.0759(6) 0.0580(5) 0.1645(4) 0.0260(18) Uani 1 1 d . . .
H40A H -0.0535 0.1142 0.1802 0.031 Uiso 1 1 calc R . .
H40B H -0.0920 0.0477 0.1177 0.031 Uiso 1 1 calc R . .
C1 C -0.1282(11) -0.1251(9) 0.2742(7) 0.026(4) Uiso 0.50 1 d P . .
H1A H -0.1936 -0.1513 0.2643 0.039 Uiso 0.50 1 calc PR . .
H1B H -0.1074 -0.1257 0.2349 0.039 Uiso 0.50 1 calc PR . .
H1C H -0.1236 -0.0715 0.2961 0.039 Uiso 0.50 1 calc PR . .
N1 N -0.0714(10) -0.1629(8) 0.3129(6) 0.042(4) Uiso 0.50 1 d PG . .
C2 C 0.0208(10) -0.1377(9) 0.3320(8) 0.071(7) Uiso 0.50 1 d PG . .
H2A H 0.0537 -0.0931 0.3233 0.085 Uiso 0.50 1 calc PR . .
N2 N 0.0587(11) -0.1858(10) 0.3654(8) 0.070(6) Uiso 0.50 1 d PG . .
C3 C -0.0100(13) -0.2407(11) 0.3669(9) 0.100(10) Uiso 0.50 1 d PG . .
H3A H -0.0028 -0.2828 0.3876 0.120 Uiso 0.50 1 calc PR . .
C4 C -0.0903(11) -0.2265(10) 0.3344(8) 0.072(7) Uiso 0.50 1 d PG . .
H4A H -0.1508 -0.2567 0.3278 0.086 Uiso 0.50 1 calc PR . .
C5 C 0.155(3) -0.180(2) 0.3990(17) 0.114(12) Uiso 0.50 1 d P . .
H5A H 0.1660 -0.2330 0.4029 0.137 Uiso 0.50 1 calc PR . .
H5B H 0.1957 -0.1626 0.3719 0.137 Uiso 0.50 1 calc PR . .
C6 C 0.189(2) -0.1325(19) 0.4594(15) 0.098(10) Uiso 0.50 1 d P . .
H6A H 0.2545 -0.1362 0.4761 0.147 Uiso 0.50 1 calc PR . .
H6B H 0.1508 -0.1491 0.4877 0.147 Uiso 0.50 1 calc PR . .
H6C H 0.1834 -0.0789 0.4567 0.147 Uiso 0.50 1 calc PR . .
P1A P 0.32081(19) 0.48138(14) 0.13883(14) 0.0414(6) Uani 1 1 d . . .
C10A C 0.3332(8) 0.5808(5) 0.1802(5) 0.043(2) Uani 1 1 d . . .
H10C H 0.2828 0.5856 0.2032 0.051 Uiso 1 1 calc R . .
H10D H 0.3945 0.5953 0.2117 0.051 Uiso 1 1 calc R . .
C11A C 0.3277(7) 0.6352(5) 0.1351(5) 0.039(2) Uani 1 1 d . . .
C12A C 0.2421(7) 0.6523(5) 0.1077(5) 0.043(2) Uani 1 1 d . . .
H12A H 0.1875 0.6333 0.1204 0.052 Uiso 1 1 calc R . .
C13A C 0.2338(8) 0.6970(5) 0.0616(5) 0.051(3) Uani 1 1 d . . .
H13A H 0.1747 0.7092 0.0431 0.062 Uiso 1 1 calc R . .
C14A C 0.3159(9) 0.7234(5) 0.0432(6) 0.053(3) Uani 1 1 d . . .
H14A H 0.3119 0.7517 0.0104 0.064 Uiso 1 1 calc R . .
C15A C 0.4007(7) 0.7088(5) 0.0721(5) 0.041(2) Uani 1 1 d . . .
H15A H 0.4558 0.7293 0.0608 0.049 Uiso 1 1 calc R . .
C16A C 0.4079(7) 0.6642(5) 0.1181(5) 0.040(2) Uani 1 1 d . . .
H16A H 0.4675 0.6538 0.1377 0.048 Uiso 1 1 calc R . .
C21A C 0.4224(8) 0.4678(6) 0.1086(6) 0.053(3) Uani 1 1 d . . .
C22A C 0.5116(8) 0.4939(6) 0.1472(7) 0.063(4) Uani 1 1 d . . .
H22A H 0.5183 0.5231 0.1887 0.076 Uiso 1 1 calc R . .
C23A C 0.5906(10) 0.4789(6) 0.1274(9) 0.085(5) Uani 1 1 d . . .
H23A H 0.6513 0.4972 0.1549 0.102 Uiso 1 1 calc R . .
C24A C 0.5814(11) 0.4371(7) 0.0673(9) 0.078(5) Uani 1 1 d . . .
H24A H 0.6355 0.4256 0.0531 0.093 Uiso 1 1 calc R . .
C25A C 0.4949(14) 0.4125(9) 0.0288(8) 0.095(5) Uani 1 1 d . . .
H25A H 0.4889 0.3855 -0.0133 0.115 Uiso 1 1 calc R . .
C26A C 0.4147(11) 0.4256(7) 0.0491(6) 0.072(4) Uani 1 1 d . . .
H26A H 0.3543 0.4054 0.0218 0.086 Uiso 1 1 calc R . .
C31A C 0.3145(8) 0.4179(6) 0.1940(6) 0.052(3) Uani 1 1 d . . .
C32A C 0.2570(10) 0.4292(7) 0.2351(6) 0.068(4) Uani 1 1 d . . .
H32A H 0.2202 0.4693 0.2342 0.082 Uiso 1 1 calc R . .
C33A C 0.2533(11) 0.3805(9) 0.2787(7) 0.089(5) Uani 1 1 d . . .
H33A H 0.2146 0.3880 0.3079 0.106 Uiso 1 1 calc R . .
C34A C 0.3059(13) 0.3224(10) 0.2788(8) 0.096(6) Uani 1 1 d . . .
H34A H 0.3035 0.2893 0.3079 0.115 Uiso 1 1 calc R . .
C35A C 0.3611(9) 0.3122(7) 0.2376(8) 0.081(5) Uani 1 1 d . . .
H35A H 0.3966 0.2713 0.2383 0.097 Uiso 1 1 calc R . .
C36A C 0.3680(8) 0.3595(7) 0.1940(6) 0.065(4) Uani 1 1 d . . .
H36A H 0.4077 0.3518 0.1656 0.079 Uiso 1 1 calc R . .
C41A C 0.2175(8) 0.4601(5) 0.0755(5) 0.045(3) Uani 1 1 d . . .
C42A C 0.1375(8) 0.4141(5) 0.0788(5) 0.047(3) Uani 1 1 d . . .
H42A H 0.1374 0.3920 0.1149 0.057 Uiso 1 1 calc R . .
C43A C 0.0562(8) 0.3994(6) 0.0295(6) 0.053(3) Uani 1 1 d . . .
H43A H 0.0013 0.3675 0.0324 0.064 Uiso 1 1 calc R . .
C44A C 0.0556(9) 0.4305(6) -0.0225(5) 0.051(3) Uani 1 1 d . . .
H44A H 0.0005 0.4201 -0.0560 0.061 Uiso 1 1 calc R . .
C45A C 0.1358(9) 0.4777(6) -0.0267(5) 0.050(3) Uani 1 1 d . . .
H45A H 0.1352 0.5000 -0.0627 0.060 Uiso 1 1 calc R . .
C46A C 0.2162(7) 0.4919(5) 0.0216(5) 0.041(2) Uani 1 1 d . . .
H46A H 0.2711 0.5234 0.0183 0.049 Uiso 1 1 calc R . .
P1B P 0.29878(15) 0.01903(11) 0.06827(10) 0.0223(5) Uani 1 1 d . . .
C10B C 0.3881(5) 0.0425(5) 0.0268(4) 0.0263(18) Uani 1 1 d . . .
H10E H 0.4124 -0.0052 0.0127 0.032 Uiso 1 1 calc R . .
H10F H 0.3584 0.0600 -0.0115 0.032 Uiso 1 1 calc R . .
C11B C 0.4707(6) 0.1040(5) 0.0649(4) 0.0279(19) Uani 1 1 d . . .
C12B C 0.5467(6) 0.0844(5) 0.1054(4) 0.033(2) Uani 1 1 d . . .
H12B H 0.5455 0.0319 0.1086 0.040 Uiso 1 1 calc R . .
C13B C 0.6226(6) 0.1380(6) 0.1406(4) 0.039(2) Uani 1 1 d . . .
H13B H 0.6725 0.1237 0.1687 0.047 Uiso 1 1 calc R . .
C14B C 0.6242(7) 0.2130(6) 0.1341(5) 0.047(3) Uani 1 1 d . . .
H14B H 0.6763 0.2512 0.1578 0.056 Uiso 1 1 calc R . .
C15B C 0.5521(7) 0.2341(6) 0.0939(5) 0.049(3) Uani 1 1 d . . .
H15B H 0.5551 0.2864 0.0899 0.059 Uiso 1 1 calc R . .
C16B C 0.4755(6) 0.1802(5) 0.0594(4) 0.032(2) Uani 1 1 d . . .
H16B H 0.4258 0.1954 0.0317 0.038 Uiso 1 1 calc R . .
C21B C 0.2461(5) 0.1021(4) 0.0911(4) 0.0231(17) Uani 1 1 d . . .
C22B C 0.2337(6) 0.1566(5) 0.0531(4) 0.0265(19) Uani 1 1 d . . .
H22B H 0.2542 0.1507 0.0148 0.032 Uiso 1 1 calc R . .
C23B C 0.1922(6) 0.2183(5) 0.0710(4) 0.030(2) Uani 1 1 d . . .
H23B H 0.1847 0.2557 0.0454 0.036 Uiso 1 1 calc R . .
C24B C 0.1615(6) 0.2266(5) 0.1252(4) 0.031(2) Uani 1 1 d . . .
H24B H 0.1339 0.2704 0.1375 0.037 Uiso 1 1 calc R . .
C25B C 0.1699(7) 0.1716(5) 0.1631(4) 0.036(2) Uani 1 1 d . . .
H25B H 0.1463 0.1770 0.2001 0.043 Uiso 1 1 calc R . .
C26B C 0.2126(6) 0.1098(5) 0.1463(4) 0.030(2) Uani 1 1 d . . .
H26B H 0.2194 0.0724 0.1720 0.036 Uiso 1 1 calc R . .
C31B C 0.2108(6) -0.0568(4) 0.0152(4) 0.0235(18) Uani 1 1 d . . .
C32B C 0.2389(6) -0.1130(5) -0.0260(4) 0.030(2) Uani 1 1 d . . .
H32B H 0.3024 -0.1090 -0.0293 0.035 Uiso 1 1 calc R . .
C33B C 0.1709(6) -0.1751(5) -0.0621(4) 0.030(2) Uani 1 1 d . . .
H33B H 0.1881 -0.2146 -0.0900 0.036 Uiso 1 1 calc R . .
C34B C 0.0803(6) -0.1793(5) -0.0574(4) 0.032(2) Uani 1 1 d . . .
H34B H 0.0353 -0.2223 -0.0823 0.038 Uiso 1 1 calc R . .
C35B C 0.0509(6) -0.1229(5) -0.0175(4) 0.032(2) Uani 1 1 d . . .
H35B H -0.0131 -0.1268 -0.0154 0.038 Uiso 1 1 calc R . .
C36B C 0.1171(6) -0.0615(5) 0.0187(4) 0.0289(19) Uani 1 1 d . . .
H36B H 0.0989 -0.0221 0.0461 0.035 Uiso 1 1 calc R . .
C41B C 0.3487(5) -0.0160(5) 0.1375(4) 0.0224(17) Uani 1 1 d . . .
C42B C 0.3320(5) -0.0948(5) 0.1374(4) 0.0249(18) Uani 1 1 d . . .
H42B H 0.2947 -0.1302 0.1009 0.030 Uiso 1 1 calc R . .
C43B C 0.3697(6) -0.1206(6) 0.1903(5) 0.035(2) Uani 1 1 d . . .
H43B H 0.3589 -0.1742 0.1901 0.043 Uiso 1 1 calc R . .
C44B C 0.4227(7) -0.0705(6) 0.2434(5) 0.043(3) Uani 1 1 d . . .
H44B H 0.4477 -0.0889 0.2802 0.052 Uiso 1 1 calc R . .
C45B C 0.4400(7) 0.0084(6) 0.2433(4) 0.045(3) Uani 1 1 d . . .
H45B H 0.4782 0.0435 0.2798 0.054 Uiso 1 1 calc R . .
C46B C 0.4023(7) 0.0350(6) 0.1910(4) 0.038(2) Uani 1 1 d . . .
H46B H 0.4131 0.0888 0.1915 0.045 Uiso 1 1 calc R . .
O09W O -0.1944(5) -0.6092(5) 0.1234(4) 0.069(2) Uani 1 1 d . . .
O10W O 0.3341(7) -0.2445(5) 0.2948(5) 0.087(3) Uani 1 1 d . . .
O11W O -0.0009(6) -0.6337(5) 0.1675(5) 0.084(3) Uani 1 1 d . . .
O12W O 0.0025(8) -0.7374(5) 0.2488(5) 0.099(3) Uani 1 1 d . . .
O13W O -0.4562(8) 0.2082(7) 0.2811(7) 0.135(5) Uani 1 1 d . . .
O14W O 0.3081(11) -0.4173(8) 0.3798(6) 0.154(5) Uani 1 1 d . . .
O15W O 0.4444(9) 0.1898(8) 0.3694(7) 0.142(5) Uani 1 1 d . . .
O16W O 0.1292(10) 0.2347(6) 0.3542(5) 0.122(4) Uani 1 1 d . . .
O17W O -0.2452(8) -0.6046(7) 0.2385(7) 0.128(4) Uani 1 1 d . . .
O18W O -0.1627(10) 0.2863(8) 0.2899(8) 0.164(6) Uani 1 1 d . . .
O19W O 0.0028(13) 0.1846(11) 0.4267(8) 0.118(6) Uiso 0.67 1 d P . .
O20W O 0.4688(16) 0.3366(13) 0.4269(10) 0.151(8) Uiso 0.67 1 d P . .
O21W O -0.1659(12) -0.4585(10) 0.2870(8) 0.109(5) Uiso 0.67 1 d P . .
O22W O 0.3733(17) -0.3050(14) 0.4848(11) 0.118(8) Uiso 0.50 1 d P . .
O23W O 0.119(2) 0.1003(16) 0.4819(13) 0.140(9) Uiso 0.50 1 d P . .
O24W O 0.2024(16) 0.3834(13) 0.6052(10) 0.104(7) Uiso 0.50 1 d P . .
O25W O 0.3183(19) 0.2406(16) 0.5240(13) 0.135(9) Uiso 0.50 1 d P . .
O26W O -0.263(2) 0.2870(17) 0.4456(13) 0.145(10) Uiso 0.50 1 d P . .
O27W O 0.2681(19) 0.3397(16) 0.4481(12) 0.135(9) Uiso 0.50 1 d P . .
O28W O 0.465(2) -0.4532(17) 0.3491(13) 0.145(10) Uiso 0.50 1 d P . .
O29W O 0.028(2) 0.328(2) 0.5067(16) 0.114(11) Uiso 0.33 1 d P . .
O30W O 0.088(4) 0.030(3) 0.565(2) 0.126(17) Uiso 0.25 1 d P . .
O31W O -0.4152(12) 0.3528(10) 0.2522(9) 0.130(6) Uiso 0.75 1 d P E 1
O32W O 0.2307(18) -0.5145(15) 0.4467(12) 0.124(8) Uiso 0.50 1 d P F 1
O33W O 0.2727(19) -0.4656(16) 0.5760(12) 0.131(9) Uiso 0.50 1 d P G 1
O34W O -0.4440(15) 0.4281(13) 0.3596(10) 0.103(7) Uiso 0.50 1 d P H 1
O35W O 0.2244(18) 0.0615(15) 0.5881(12) 0.124(8) Uiso 0.50 1 d P I 1
O36W O -0.070(4) 0.391(3) 0.484(3) 0.15(2) Uiso 0.25 1 d P J 1
O37W O 0.2371(13) -0.5379(11) 0.5234(9) 0.137(6) Uiso 0.75 1 d P K 2
O38W O -0.099(3) 0.404(2) 0.4005(17) 0.193(14) Uiso 0.50 1 d P L 2
O39W O 0.339(2) 0.0811(17) 0.5959(14) 0.146(10) Uiso 0.50 1 d P M 2
O40W O -0.397(2) 0.380(2) 0.3071(17) 0.105(10) Uiso 0.33 1 d P N 2
O41W O 0.565(3) 0.186(2) 0.6033(17) 0.112(11) Uiso 0.33 1 d P O 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
P P 0.1023 0.0942 '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'
Gd Gd -0.1653 3.9035 '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
O03W Gd1 O06W 129.4(13) 2_656 2_656
O03W Gd1 O04W 101.1(12) 2_656 2_656
O06W Gd1 O04W 95.3(8) 2_656 2_656
O03W Gd1 Gd1 74.8(11) 2_656 2_656
O06W Gd1 Gd1 71.3(6) 2_656 2_656
O04W Gd1 Gd1 62.4(5) 2_656 2_656
O03W Gd1 O03W 106.2(11) 2_656 .
O06W Gd1 O03W 48.6(8) 2_656 .
O04W Gd1 O03W 55.6(8) 2_656 .
Gd1 Gd1 O03W 31.4(6) 2_656 .
O03W Gd1 O05W 108.9(12) 2_656 .
O06W Gd1 O05W 107.3(7) 2_656 .
O04W Gd1 O05W 27.2(5) 2_656 .
Gd1 Gd1 O05W 89.6(4) 2_656 .
O03W Gd1 O05W 79.5(7) . .
O03W Gd1 O04W 64.0(12) 2_656 .
O06W Gd1 O04W 66.5(8) 2_656 .
O04W Gd1 O04W 120.7(5) 2_656 .
Gd1 Gd1 O04W 58.3(5) 2_656 .
O03W Gd1 O04W 73.4(8) . .
O05W Gd1 O04W 147.8(6) . .
O03W Gd1 O06W 44.9(12) 2_656 .
O06W Gd1 O06W 114.2(6) 2_656 .
O04W Gd1 O06W 59.2(7) 2_656 .
Gd1 Gd1 O06W 42.8(4) 2_656 .
O03W Gd1 O06W 69.7(7) . .
O05W Gd1 O06W 77.3(6) . .
O04W Gd1 O06W 77.3(6) . .
O03W Gd1 O08W 107.4(12) 2_656 .
O06W Gd1 O08W 116.7(7) 2_656 .
O04W Gd1 O08W 99.2(7) 2_656 .
Gd1 Gd1 O08W 161.3(4) 2_656 .
O03W Gd1 O08W 141.4(7) . .
O05W Gd1 O08W 72.0(6) . .
O04W Gd1 O08W 139.9(6) . .
O06W Gd1 O08W 126.1(6) . .
O03W Gd1 O02W 165.2(12) 2_656 .
O06W Gd1 O02W 44.0(7) 2_656 .
O04W Gd1 O02W 93.1(6) 2_656 .
Gd1 Gd1 O02W 109.0(4) 2_656 .
O03W Gd1 O02W 78.5(7) . .
O05W Gd1 O02W 85.6(5) . .
O04W Gd1 O02W 105.3(6) . .
O06W Gd1 O02W 146.0(6) . .
O08W Gd1 O02W 73.8(6) . .
O03W Gd1 O07W 35.1(11) 2_656 .
O06W Gd1 O07W 152.4(7) 2_656 .
O04W Gd1 O07W 109.4(6) 2_656 .
Gd1 Gd1 O07W 108.8(4) 2_656 .
O03W Gd1 O07W 139.7(7) . .
O05W Gd1 O07W 100.3(5) . .
O04W Gd1 O07W 89.7(6) . .
O06W Gd1 O07W 71.0(5) . .
O08W Gd1 O07W 72.4(5) . .
O02W Gd1 O07W 141.8(5) . .
O03W Gd1 O01W 92.4(11) 2_656 .
O06W Gd1 O01W 79.1(7) 2_656 .
O04W Gd1 O01W 165.9(6) 2_656 .
Gd1 Gd1 O01W 126.3(3) 2_656 .
O03W Gd1 O01W 124.5(7) . .
O05W Gd1 O01W 142.6(5) . .
O04W Gd1 O01W 69.1(6) . .
O06W Gd1 O01W 134.9(5) . .
O08W Gd1 O01W 72.4(5) . .
O02W Gd1 O01W 73.8(5) . .
O07W Gd1 O01W 79.4(5) . .
O06W O02W Gd1 45.5(7) 2_656 .
Gd1 O03W O07W 117.7(18) 2_656 2_656
Gd1 O03W O06W 104.7(16) 2_656 2_656
O07W O03W O06W 114.7(17) 2_656 2_656
Gd1 O03W Gd1 73.8(11) 2_656 .
O07W O03W Gd1 162.1(16) 2_656 .
O06W O03W Gd1 47.5(8) 2_656 .
O05W O04W Gd1 80.6(14) 2_656 2_656
O05W O04W Gd1 139.7(17) 2_656 .
Gd1 O04W Gd1 59.3(5) 2_656 .
O04W O05W Gd1 72.2(13) 2_656 .
O02W O06W Gd1 90.5(10) 2_656 2_656
O02W O06W O03W 122.0(14) 2_656 2_656
Gd1 O06W O03W 83.9(11) 2_656 2_656
O02W O06W Gd1 140.7(11) 2_656 .
Gd1 O06W Gd1 65.8(6) 2_656 .
O03W O06W Gd1 30.4(9) 2_656 .
O03W O07W Gd1 27.3(9) 2_656 .
C11 O1 H1 109.5 . .
O1 C11 C12 121.4(8) . .
O1 C11 C16 120.4(8) . .
C12 C11 C16 118.1(9) . .
C11 C12 C13 121.1(8) . .
C11 C12 C10 120.4(9) . .
C13 C12 C10 118.5(8) . .
C14 C13 C12 120.9(8) . .
C14 C13 H13 119.6 . .
C12 C13 H13 119.6 . .
C13 C14 C15 118.9(9) . .
C13 C14 S1 122.7(7) . .
C15 C14 S1 118.4(7) . .
C16 C15 C14 122.6(9) . .
C16 C15 H15 118.7 . .
C14 C15 H15 118.7 . .
C15 C16 C11 118.2(9) . .
C15 C16 C40 122.1(8) . .
C11 C16 C40 119.5(8) . .
O11' S1 O13 77.9(8) . .
O11' S1 O12 135.7(8) . .
O13 S1 O12 114.0(5) . .
O11' S1 O13' 113.2(6) . .
O13 S1 O13' 37.6(8) . .
O12 S1 O13' 79.5(8) . .
O11' S1 O12' 113.0(6) . .
O13 S1 O12' 139.5(8) . .
O12 S1 O12' 31.5(8) . .
O13' S1 O12' 110.0(6) . .
O11' S1 O11 34.2(8) . .
O13 S1 O11 111.0(5) . .
O12 S1 O11 110.9(5) . .
O13' S1 O11 141.5(8) . .
O12' S1 O11 81.9(8) . .
O11' S1 C14 108.9(6) . .
O13 S1 C14 107.2(4) . .
O12 S1 C14 107.5(4) . .
O13' S1 C14 105.7(5) . .
O12' S1 C14 105.4(5) . .
O11 S1 C14 105.9(4) . .
C26 C10 C12 113.3(7) . .
C26 C10 H10A 108.9 . .
C12 C10 H10A 108.9 . .
C26 C10 H10B 108.9 . .
C12 C10 H10B 108.9 . .
H10A C10 H10B 107.7 . .
C21 O2 H2 109.5 . .
O2 C21 C26 123.3(8) . .
O2 C21 C22 116.6(9) . .
C26 C21 C22 119.9(9) . .
C23 C22 C21 117.0(9) . .
C23 C22 C20 121.6(8) . .
C21 C22 C20 121.4(9) . .
C22 C23 C24 122.9(9) . .
C22 C23 H23 118.6 . .
C24 C23 H23 118.6 . .
C25 C24 C23 118.0(9) . .
C25 C24 S2 122.3(7) . .
C23 C24 S2 119.6(7) . .
C26 C25 C24 121.4(9) . .
C26 C25 H25 119.3 . .
C24 C25 H25 119.3 . .
C25 C26 C21 120.9(8) . .
C25 C26 C10 118.4(8) . .
C21 C26 C10 120.8(8) . .
O22 S2 O21' 69.5(8) . .
O22 S2 O21 117.1(5) . .
O21' S2 O21 135.9(8) . .
O22 S2 O22' 138.2(8) . .
O21' S2 O22' 115.0(6) . .
O21 S2 O22' 29.7(9) . .
O22 S2 O23' 42.0(8) . .
O21' S2 O23' 110.1(6) . .
O21 S2 O23' 80.5(8) . .
O22' S2 O23' 109.1(6) . .
O22 S2 O23 109.9(5) . .
O21' S2 O23 41.2(8) . .
O21 S2 O23 108.2(5) . .
O22' S2 O23 79.8(9) . .
O23' S2 O23 146.1(8) . .
O22 S2 C24 108.9(5) . .
O21' S2 C24 109.5(6) . .
O21 S2 C24 108.5(4) . .
O22' S2 C24 107.9(5) . .
O23' S2 C24 104.7(5) . .
O23 S2 C24 103.2(4) . .
C22 C20 C36 115.4(8) . .
C22 C20 H20A 108.4 . .
C36 C20 H20A 108.4 . .
C22 C20 H20B 108.4 . .
C36 C20 H20B 108.4 . .
H20A C20 H20B 107.5 . .
C31 O3 H3 109.5 . .
O3 C31 C32 120.3(9) . .
O3 C31 C36 119.6(8) . .
C32 C31 C36 120.1(8) . .
C33 C32 C31 120.3(8) . .
C33 C32 C30 119.8(8) . .
C31 C32 C30 119.6(8) . .
C32 C33 C34 120.7(8) . .
C32 C33 H33 119.7 . .
C34 C33 H33 119.7 . .
C35 C34 C33 119.5(8) . .
C35 C34 S3 120.0(7) . .
C33 C34 S3 120.4(6) . .
C34 C35 C36 121.7(8) . .
C34 C35 H35 119.1 . .
C36 C35 H35 119.1 . .
C35 C36 C31 117.5(8) . .
C35 C36 C20 121.2(8) . .
C31 C36 C20 121.3(8) . .
O31 S3 O33 113.7(5) . .
O31 S3 O31' 143.8(8) . .
O33 S3 O31' 62.1(10) . .
O31 S3 O32' 63.8(9) . .
O33 S3 O32' 52.8(9) . .
O31' S3 O32' 112.2(6) . .
O31 S3 O33' 49.3(9) . .
O33 S3 O33' 145.8(8) . .
O31' S3 O33' 111.8(6) . .
O32' S3 O33' 111.1(6) . .
O31 S3 O32 110.8(5) . .
O33 S3 O32 111.6(5) . .
O31' S3 O32 51.2(10) . .
O32' S3 O32 146.9(8) . .
O33' S3 O32 63.7(10) . .
O31 S3 C34 107.6(4) . .
O33 S3 C34 107.0(4) . .
O31' S3 C34 107.8(6) . .
O32' S3 C34 106.9(6) . .
O33' S3 C34 106.8(6) . .
O32 S3 C34 105.8(4) . .
C46 C30 C32 111.7(7) . .
C46 C30 H30A 109.3 . .
C32 C30 H30A 109.3 . .
C46 C30 H30B 109.3 . .
C32 C30 H30B 109.3 . .
H30A C30 H30B 107.9 . .
C41 O4 H4 109.5 . .
O4 C41 C46 119.2(8) . .
O4 C41 C42 118.9(7) . .
C46 C41 C42 121.9(8) . .
C43 C42 C41 117.0(8) . .
C43 C42 C40 121.5(8) . .
C41 C42 C40 121.4(8) . .
C42 C43 C44 122.0(9) . .
C42 C43 H43 119.0 . .
C44 C43 H43 119.0 . .
C45 C44 C43 121.1(9) . .
C45 C44 S4 120.0(7) . .
C43 C44 S4 118.9(7) . .
C44 C45 C46 119.9(8) . .
C44 C45 H45 120.1 . .
C46 C45 H45 120.1 . .
C41 C46 C45 118.1(8) . .
C41 C46 C30 121.3(8) . .
C45 C46 C30 120.5(8) . .
O42 S4 O41 114.9(6) . .
O42 S4 O43 112.4(7) . .
O41 S4 O43 110.6(6) . .
O42 S4 C44 106.8(5) . .
O41 S4 C44 105.9(5) . .
O43 S4 C44 105.5(5) . .
C42 C40 C16 112.2(6) . .
C42 C40 H40A 109.2 . .
C16 C40 H40A 109.2 . .
C42 C40 H40B 109.2 . .
C16 C40 H40B 109.2 . .
H40A C40 H40B 107.9 . .
N1 C1 H1A 109.5 . .
N1 C1 H1B 109.5 . .
H1A C1 H1B 109.5 . .
N1 C1 H1C 109.5 . .
H1A C1 H1C 109.5 . .
H1B C1 H1C 109.5 . .
C4 N1 C2 108.0 . .
C4 N1 C1 131.7(13) . .
C2 N1 C1 120.2(13) . .
N1 C2 N2 108.0 . .
N1 C2 H2A 126.0 . .
N2 C2 H2A 126.0 . .
C3 N2 C2 108.0 . .
C3 N2 C5 123(2) . .
C2 N2 C5 128(2) . .
N2 C3 C4 108.0 . .
N2 C3 H3A 126.0 . .
C4 C3 H3A 126.0 . .
N1 C4 C3 108.0 . .
N1 C4 H4A 126.0 . .
C3 C4 H4A 126.0 . .
C6 C5 N2 120(3) . .
C6 C5 H5A 107.4 . .
N2 C5 H5A 107.4 . .
C6 C5 H5B 107.4 . .
N2 C5 H5B 107.4 . .
H5A C5 H5B 107.0 . .
C5 C6 H6A 109.5 . .
C5 C6 H6B 109.5 . .
H6A C6 H6B 109.5 . .
C5 C6 H6C 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
C41A P1A C21A 110.2(5) . .
C41A P1A C31A 111.5(5) . .
C21A P1A C31A 107.0(5) . .
C41A P1A C10A 108.7(5) . .
C21A P1A C10A 110.0(5) . .
C31A P1A C10A 109.4(5) . .
C11A C10A P1A 111.5(7) . .
C11A C10A H10C 109.3 . .
P1A C10A H10C 109.3 . .
C11A C10A H10D 109.3 . .
P1A C10A H10D 109.3 . .
H10C C10A H10D 108.0 . .
C12A C11A C16A 119.9(9) . .
C12A C11A C10A 120.1(9) . .
C16A C11A C10A 119.9(9) . .
C11A C12A C13A 121.3(10) . .
C11A C12A H12A 119.3 . .
C13A C12A H12A 119.3 . .
C12A C13A C14A 117.9(10) . .
C12A C13A H13A 121.1 . .
C14A C13A H13A 121.1 . .
C15A C14A C13A 120.4(11) . .
C15A C14A H14A 119.8 . .
C13A C14A H14A 119.8 . .
C14A C15A C16A 121.0(10) . .
C14A C15A H15A 119.5 . .
C16A C15A H15A 119.5 . .
C11A C16A C15A 119.4(9) . .
C11A C16A H16A 120.3 . .
C15A C16A H16A 120.3 . .
C26A C21A C22A 117.9(11) . .
C26A C21A P1A 121.6(10) . .
C22A C21A P1A 120.3(9) . .
C23A C22A C21A 121.9(13) . .
C23A C22A H22A 119.1 . .
C21A C22A H22A 119.1 . .
C22A C23A C24A 119.3(15) . .
C22A C23A H23A 120.3 . .
C24A C23A H23A 120.3 . .
C25A C24A C23A 119.4(13) . .
C25A C24A H24A 120.3 . .
C23A C24A H24A 120.3 . .
C24A C25A C26A 121.5(15) . .
C24A C25A H25A 119.2 . .
C26A C25A H25A 119.2 . .
C21A C26A C25A 119.9(15) . .
C21A C26A H26A 120.1 . .
C25A C26A H26A 120.1 . .
C32A C31A C36A 121.6(11) . .
C32A C31A P1A 119.2(9) . .
C36A C31A P1A 119.2(9) . .
C31A C32A C33A 119.1(14) . .
C31A C32A H32A 120.5 . .
C33A C32A H32A 120.5 . .
C34A C33A C32A 119.6(15) . .
C34A C33A H33A 120.2 . .
C32A C33A H33A 120.2 . .
C35A C34A C33A 120.1(14) . .
C35A C34A H34A 119.9 . .
C33A C34A H34A 119.9 . .
C34A C35A C36A 122.4(14) . .
C34A C35A H35A 118.8 . .
C36A C35A H35A 118.8 . .
C31A C36A C35A 117.2(13) . .
C31A C36A H36A 121.4 . .
C35A C36A H36A 121.4 . .
C42A C41A C46A 118.7(10) . .
C42A C41A P1A 121.1(8) . .
C46A C41A P1A 120.2(8) . .
C41A C42A C43A 120.6(10) . .
C41A C42A H42A 119.7 . .
C43A C42A H42A 119.7 . .
C44A C43A C42A 120.2(11) . .
C44A C43A H43A 119.9 . .
C42A C43A H43A 119.9 . .
C43A C44A C45A 120.0(11) . .
C43A C44A H44A 120.0 . .
C45A C44A H44A 120.0 . .
C46A C45A C44A 119.9(10) . .
C46A C45A H45A 120.0 . .
C44A C45A H45A 120.0 . .
C45A C46A C41A 120.6(10) . .
C45A C46A H46A 119.7 . .
C41A C46A H46A 119.7 . .
C21B P1B C31B 110.0(4) . .
C21B P1B C41B 109.6(4) . .
C31B P1B C41B 108.7(4) . .
C21B P1B C10B 110.9(4) . .
C31B P1B C10B 107.3(4) . .
C41B P1B C10B 110.3(4) . .
C11B C10B P1B 115.2(6) . .
C11B C10B H10E 108.5 . .
P1B C10B H10E 108.5 . .
C11B C10B H10F 108.5 . .
P1B C10B H10F 108.5 . .
H10E C10B H10F 107.5 . .
C16B C11B C12B 117.7(8) . .
C16B C11B C10B 121.7(8) . .
C12B C11B C10B 120.6(8) . .
C13B C12B C11B 122.5(8) . .
C13B C12B H12B 118.8 . .
C11B C12B H12B 118.8 . .
C14B C13B C12B 117.9(9) . .
C14B C13B H13B 121.1 . .
C12B C13B H13B 121.1 . .
C13B C14B C15B 121.2(9) . .
C13B C14B H14B 119.4 . .
C15B C14B H14B 119.4 . .
C14B C15B C16B 120.6(9) . .
C14B C15B H15B 119.7 . .
C16B C15B H15B 119.7 . .
C15B C16B C11B 120.1(9) . .
C15B C16B H16B 120.0 . .
C11B C16B H16B 120.0 . .
C22B C21B C26B 119.6(7) . .
C22B C21B P1B 121.1(6) . .
C26B C21B P1B 119.2(6) . .
C23B C22B C21B 119.9(8) . .
C23B C22B H22B 120.1 . .
C21B C22B H22B 120.1 . .
C24B C23B C22B 120.5(8) . .
C24B C23B H23B 119.8 . .
C22B C23B H23B 119.8 . .
C23B C24B C25B 121.0(8) . .
C23B C24B H24B 119.5 . .
C25B C24B H24B 119.5 . .
C26B C25B C24B 119.4(8) . .
C26B C25B H25B 120.3 . .
C24B C25B H25B 120.3 . .
C25B C26B C21B 119.7(8) . .
C25B C26B H26B 120.2 . .
C21B C26B H26B 120.2 . .
C36B C31B C32B 120.9(7) . .
C36B C31B P1B 119.8(6) . .
C32B C31B P1B 119.1(6) . .
C33B C32B C31B 118.0(8) . .
C33B C32B H32B 121.0 . .
C31B C32B H32B 121.0 . .
C34B C33B C32B 120.2(8) . .
C34B C33B H33B 119.9 . .
C32B C33B H33B 119.9 . .
C33B C34B C35B 122.4(8) . .
C33B C34B H34B 118.8 . .
C35B C34B H34B 118.8 . .
C36B C35B C34B 118.1(8) . .
C36B C35B H35B 121.0 . .
C34B C35B H35B 121.0 . .
C35B C36B C31B 120.3(8) . .
C35B C36B H36B 119.8 . .
C31B C36B H36B 119.8 . .
C46B C41B C42B 119.7(7) . .
C46B C41B P1B 120.2(6) . .
C42B C41B P1B 120.1(6) . .
C43B C42B C41B 119.6(8) . .
C43B C42B H42B 120.2 . .
C41B C42B H42B 120.2 . .
C44B C43B C42B 121.0(9) . .
C44B C43B H43B 119.5 . .
C42B C43B H43B 119.5 . .
C43B C44B C45B 119.4(9) . .
C43B C44B H44B 120.3 . .
C45B C44B H44B 120.3 . .
C46B C45B C44B 120.3(9) . .
C46B C45B H45B 119.9 . .
C44B C45B H45B 119.9 . .
C45B C46B C41B 120.0(9) . .
C45B C46B H46B 120.0 . .
C41B C46B H46B 120.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Gd1 O03W 1.27(3) 2_656
Gd1 O06W 1.743(18) 2_656
Gd1 O04W 2.31(2) 2_656
Gd1 Gd1 2.339(2) 2_656
Gd1 O03W 2.35(2) .
Gd1 O05W 2.399(16) .
Gd1 O04W 2.41(2) .
Gd1 O06W 2.428(18) .
Gd1 O08W 2.429(17) .
Gd1 O02W 2.445(17) .
Gd1 O07W 2.454(15) .
Gd1 O01W 2.465(13) .
O02W O06W 1.70(2) 2_656
O03W Gd1 1.27(3) 2_656
O03W O07W 1.59(3) 2_656
O03W O06W 1.77(3) 2_656
O04W O05W 1.11(2) 2_656
O04W Gd1 2.31(2) 2_656
O05W O04W 1.11(2) 2_656
O06W O02W 1.70(2) 2_656
O06W Gd1 1.743(18) 2_656
O06W O03W 1.77(3) 2_656
O07W O03W 1.59(3) 2_656
O1 C11 1.323(10) .
O1 H1 0.8500 .
C11 C12 1.378(12) .
C11 C16 1.453(12) .
C12 C13 1.401(14) .
C12 C10 1.535(12) .
C13 C14 1.364(13) .
C13 H13 0.9500 .
C14 C15 1.389(12) .
C14 S1 1.741(11) .
C15 C16 1.373(13) .
C15 H15 0.9500 .
C16 C40 1.523(12) .
S1 O11' 1.395(9) .
S1 O13 1.411(8) .
S1 O12 1.412(8) .
S1 O13' 1.434(9) .
S1 O12' 1.437(9) .
S1 O11 1.443(8) .
C10 C26 1.526(11) .
C10 H10A 0.9900 .
C10 H10B 0.9900 .
O2 C21 1.341(11) .
O2 H2 0.8500 .
C21 C26 1.377(13) .
C21 C22 1.436(12) .
C22 C23 1.388(14) .
C22 C20 1.481(14) .
C23 C24 1.399(14) .
C23 H23 0.9500 .
C24 C25 1.378(12) .
C24 S2 1.750(10) .
C25 C26 1.376(13) .
C25 H25 0.9500 .
S2 O22 1.389(8) .
S2 O21' 1.400(8) .
S2 O21 1.411(8) .
S2 O22' 1.417(8) .
S2 O23' 1.464(9) .
S2 O23 1.482(8) .
C20 C36 1.518(13) .
C20 H20A 0.9900 .
C20 H20B 0.9900 .
O3 C31 1.352(11) .
O3 H3 0.8500 .
C31 C32 1.376(13) .
C31 C36 1.434(13) .
C32 C33 1.363(12) .
C32 C30 1.530(11) .
C33 C34 1.393(12) .
C33 H33 0.9500 .
C34 C35 1.369(12) .
C34 S3 1.755(9) .
C35 C36 1.386(12) .
C35 H35 0.9500 .
S3 O31 1.395(8) .
S3 O33 1.395(8) .
S3 O31' 1.396(9) .
S3 O32' 1.405(9) .
S3 O33' 1.409(9) .
S3 O32 1.418(8) .
C30 C46 1.502(12) .
C30 H30A 0.9900 .
C30 H30B 0.9900 .
O4 C41 1.354(10) .
O4 H4 0.8500 .
C41 C46 1.377(11) .
C41 C42 1.437(12) .
C42 C43 1.366(12) .
C42 C40 1.505(11) .
C43 C44 1.375(12) .
C43 H43 0.9500 .
C44 C45 1.369(13) .
C44 S4 1.770(9) .
C45 C46 1.419(12) .
C45 H45 0.9500 .
S4 O42 1.392(9) .
S4 O41 1.407(9) .
S4 O43 1.465(9) .
C40 H40A 0.9900 .
C40 H40B 0.9900 .
C1 N1 1.39(2) .
C1 H1A 0.9800 .
C1 H1B 0.9800 .
C1 H1C 0.9800 .
N1 C4 1.328(11) .
N1 C2 1.328(11) .
C2 N2 1.328(11) .
C2 H2A 0.9500 .
N2 C3 1.328(11) .
N2 C5 1.45(4) .
C3 C4 1.328(11) .
C3 H3A 0.9500 .
C4 H4A 0.9500 .
C5 C6 1.40(4) .
C5 H5A 0.9900 .
C5 H5B 0.9900 .
C6 H6A 0.9800 .
C6 H6B 0.9800 .
C6 H6C 0.9800 .
P1A C41A 1.787(11) .
P1A C21A 1.791(11) .
P1A C31A 1.814(10) .
P1A C10A 1.816(9) .
C10A C11A 1.507(13) .
C10A H10C 0.9900 .
C10A H10D 0.9900 .
C11A C12A 1.375(14) .
C11A C16A 1.382(13) .
C12A C13A 1.395(14) .
C12A H12A 0.9500 .
C13A C14A 1.410(16) .
C13A H13A 0.9500 .
C14A C15A 1.357(14) .
C14A H14A 0.9500 .
C15A C16A 1.393(13) .
C15A H15A 0.9500 .
C16A H16A 0.9500 .
C21A C26A 1.372(16) .
C21A C22A 1.381(16) .
C22A C23A 1.370(16) .
C22A H22A 0.9500 .
C23A C24A 1.37(2) .
C23A H23A 0.9500 .
C24A C25A 1.35(2) .
C24A H24A 0.9500 .
C25A C26A 1.384(19) .
C25A H25A 0.9500 .
C26A H26A 0.9500 .
C31A C32A 1.374(17) .
C31A C36A 1.384(16) .
C32A C33A 1.412(17) .
C32A H32A 0.9500 .
C33A C34A 1.37(2) .
C33A H33A 0.9500 .
C34A C35A 1.35(2) .
C34A H34A 0.9500 .
C35A C36A 1.399(17) .
C35A H35A 0.9500 .
C36A H36A 0.9500 .
C41A C42A 1.374(14) .
C41A C46A 1.404(13) .
C42A C43A 1.401(14) .
C42A H42A 0.9500 .
C43A C44A 1.362(15) .
C43A H43A 0.9500 .
C44A C45A 1.393(16) .
C44A H44A 0.9500 .
C45A C46A 1.379(14) .
C45A H45A 0.9500 .
C46A H46A 0.9500 .
P1B C21B 1.802(8) .
P1B C31B 1.802(8) .
P1B C41B 1.802(8) .
P1B C10B 1.805(8) .
C10B C11B 1.518(11) .
C10B H10E 0.9900 .
C10B H10F 0.9900 .
C11B C16B 1.381(11) .
C11B C12B 1.402(12) .
C12B C13B 1.370(12) .
C12B H12B 0.9500 .
C13B C14B 1.370(13) .
C13B H13B 0.9500 .
C14B C15B 1.370(14) .
C14B H14B 0.9500 .
C15B C16B 1.375(13) .
C15B H15B 0.9500 .
C16B H16B 0.9500 .
C21B C22B 1.398(11) .
C21B C26B 1.403(11) .
C22B C23B 1.365(12) .
C22B H22B 0.9500 .
C23B C24B 1.360(12) .
C23B H23B 0.9500 .
C24B C25B 1.398(12) .
C24B H24B 0.9500 .
C25B C26B 1.371(12) .
C25B H25B 0.9500 .
C26B H26B 0.9500 .
C31B C36B 1.393(11) .
C31B C32B 1.396(11) .
C32B C33B 1.394(12) .
C32B H32B 0.9500 .
C33B C34B 1.355(12) .
C33B H33B 0.9500 .
C34B C35B 1.393(12) .
C34B H34B 0.9500 .
C35B C36B 1.374(12) .
C35B H35B 0.9500 .
C36B H36B 0.9500 .
C41B C46B 1.378(12) .
C41B C42B 1.397(11) .
C42B C43B 1.366(11) .
C42B H42B 0.9500 .
C43B C44B 1.363(14) .
C43B H43B 0.9500 .
C44B C45B 1.398(14) .
C44B H44B 0.9500 .
C45B C46B 1.364(13) .
C45B H45B 0.9500 .
C46B H46B 0.9500 .
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
O03W Gd1 O02W O06W -70(5) 2_656 2_656
O04W Gd1 O02W O06W 94.4(11) 2_656 2_656
Gd1 Gd1 O02W O06W 32.5(10) 2_656 2_656
O03W Gd1 O02W O06W 40.4(11) . 2_656
O05W Gd1 O02W O06W 120.6(10) . 2_656
O04W Gd1 O02W O06W -28.6(11) . 2_656
O06W Gd1 O02W O06W 61.2(16) . 2_656
O08W Gd1 O02W O06W -166.9(11) . 2_656
O07W Gd1 O02W O06W -138.3(11) . 2_656
O01W Gd1 O02W O06W -91.0(10) . 2_656
O03W Gd1 O03W Gd1 -0.002(2) 2_656 2_656
O06W Gd1 O03W Gd1 -128.7(16) 2_656 2_656
O04W Gd1 O03W Gd1 92.5(12) 2_656 2_656
O05W Gd1 O03W Gd1 106.8(11) . 2_656
O04W Gd1 O03W Gd1 -55.7(10) . 2_656
O06W Gd1 O03W Gd1 26.6(9) . 2_656
O08W Gd1 O03W Gd1 149.5(8) . 2_656
O02W Gd1 O03W Gd1 -165.6(12) . 2_656
O07W Gd1 O03W Gd1 13.1(17) . 2_656
O01W Gd1 O03W Gd1 -104.6(10) . 2_656
O03W Gd1 O03W O07W 132(6) 2_656 2_656
O06W Gd1 O03W O07W 4(5) 2_656 2_656
O04W Gd1 O03W O07W -135(5) 2_656 2_656
Gd1 Gd1 O03W O07W 132(6) 2_656 2_656
O05W Gd1 O03W O07W -121(5) . 2_656
O04W Gd1 O03W O07W 77(5) . 2_656
O06W Gd1 O03W O07W 159(5) . 2_656
O08W Gd1 O03W O07W -78(5) . 2_656
O02W Gd1 O03W O07W -33(5) . 2_656
O07W Gd1 O03W O07W 145(4) . 2_656
O01W Gd1 O03W O07W 28(6) . 2_656
O03W Gd1 O03W O06W 128.7(16) 2_656 2_656
O04W Gd1 O03W O06W -138.8(13) 2_656 2_656
Gd1 Gd1 O03W O06W 128.7(16) 2_656 2_656
O05W Gd1 O03W O06W -124.5(11) . 2_656
O04W Gd1 O03W O06W 73.0(11) . 2_656
O06W Gd1 O03W O06W 155.3(9) . 2_656
O08W Gd1 O03W O06W -81.8(14) . 2_656
O02W Gd1 O03W O06W -36.9(10) . 2_656
O07W Gd1 O03W O06W 141.9(10) . 2_656
O01W Gd1 O03W O06W 24.1(13) . 2_656
O03W Gd1 O04W O05W -94(3) 2_656 2_656
O06W Gd1 O04W O05W 76(3) 2_656 2_656
O04W Gd1 O04W O05W -6(2) 2_656 2_656
Gd1 Gd1 O04W O05W -6(2) 2_656 2_656
O03W Gd1 O04W O05W 24(3) . 2_656
O05W Gd1 O04W O05W -9(4) . 2_656
O06W Gd1 O04W O05W -48(3) . 2_656
O08W Gd1 O04W O05W -180(2) . 2_656
O02W Gd1 O04W O05W 97(3) . 2_656
O07W Gd1 O04W O05W -118(3) . 2_656
O01W Gd1 O04W O05W 163(3) . 2_656
O03W Gd1 O04W Gd1 -87.7(13) 2_656 2_656
O06W Gd1 O04W Gd1 81.9(7) 2_656 2_656
O04W Gd1 O04W Gd1 0.0 2_656 2_656
O03W Gd1 O04W Gd1 30.4(7) . 2_656
O05W Gd1 O04W Gd1 -3.3(13) . 2_656
O06W Gd1 O04W Gd1 -41.9(5) . 2_656
O08W Gd1 O04W Gd1 -174.0(7) . 2_656
O02W Gd1 O04W Gd1 103.1(5) . 2_656
O07W Gd1 O04W Gd1 -112.5(5) . 2_656
O01W Gd1 O04W Gd1 168.7(6) . 2_656
O03W Gd1 O05W O04W 77.2(18) 2_656 2_656
O06W Gd1 O05W O04W -66.8(15) 2_656 2_656
Gd1 Gd1 O05W O04W 3.4(14) 2_656 2_656
O03W Gd1 O05W O04W -26.5(15) . 2_656
O04W Gd1 O05W O04W 6(3) . 2_656
O06W Gd1 O05W O04W 44.8(14) . 2_656
O08W Gd1 O05W O04W 180.0(15) . 2_656
O02W Gd1 O05W O04W -105.6(14) . 2_656
O07W Gd1 O05W O04W 112.5(14) . 2_656
O01W Gd1 O05W O04W -161.5(13) . 2_656
O03W Gd1 O06W O02W 65(2) 2_656 2_656
O06W Gd1 O06W O02W -57.9(16) 2_656 2_656
O04W Gd1 O06W O02W -139(2) 2_656 2_656
Gd1 Gd1 O06W O02W -57.9(16) 2_656 2_656
O03W Gd1 O06W O02W -77.9(18) . 2_656
O05W Gd1 O06W O02W -161.3(18) . 2_656
O04W Gd1 O06W O02W -1.2(17) . 2_656
O08W Gd1 O06W O02W 142.5(16) . 2_656
O02W Gd1 O06W O02W -99.7(18) . 2_656
O07W Gd1 O06W O02W 92.9(18) . 2_656
O01W Gd1 O06W O02W 41(2) . 2_656
O03W Gd1 O06W Gd1 122.4(18) 2_656 2_656
O06W Gd1 O06W Gd1 0.0 2_656 2_656
O04W Gd1 O06W Gd1 -81.4(8) 2_656 2_656
O03W Gd1 O06W Gd1 -20.1(7) . 2_656
O05W Gd1 O06W Gd1 -103.4(6) . 2_656
O04W Gd1 O06W Gd1 56.7(6) . 2_656
O08W Gd1 O06W Gd1 -159.6(5) . 2_656
O02W Gd1 O06W Gd1 -41.9(12) . 2_656
O07W Gd1 O06W Gd1 150.8(7) . 2_656
O01W Gd1 O06W Gd1 98.9(7) . 2_656
O06W Gd1 O06W O03W -122.4(18) 2_656 2_656
O04W Gd1 O06W O03W 156.2(18) 2_656 2_656
Gd1 Gd1 O06W O03W -122.4(18) 2_656 2_656
O03W Gd1 O06W O03W -142.5(13) . 2_656
O05W Gd1 O06W O03W 134.1(17) . 2_656
O04W Gd1 O06W O03W -65.8(17) . 2_656
O08W Gd1 O06W O03W 78.0(18) . 2_656
O02W Gd1 O06W O03W -164.3(17) . 2_656
O07W Gd1 O06W O03W 28.3(16) . 2_656
O01W Gd1 O06W O03W -23.5(19) . 2_656
O06W Gd1 O07W O03W 70(3) 2_656 2_656
O04W Gd1 O07W O03W -82(2) 2_656 2_656
Gd1 Gd1 O07W O03W -15(2) 2_656 2_656
O03W Gd1 O07W O03W -22(3) . 2_656
O05W Gd1 O07W O03W -108(2) . 2_656
O04W Gd1 O07W O03W 41(2) . 2_656
O06W Gd1 O07W O03W -36(2) . 2_656
O08W Gd1 O07W O03W -175(2) . 2_656
O02W Gd1 O07W O03W 156(2) . 2_656
O01W Gd1 O07W O03W 110(2) . 2_656
O1 C11 C12 C13 179.5(8) . .
C16 C11 C12 C13 2.2(12) . .
O1 C11 C12 C10 -1.0(12) . .
C16 C11 C12 C10 -178.2(7) . .
C11 C12 C13 C14 0.2(13) . .
C10 C12 C13 C14 -179.4(7) . .
C12 C13 C14 C15 0.3(13) . .
C12 C13 C14 S1 178.1(7) . .
C13 C14 C15 C16 -3.4(12) . .
S1 C14 C15 C16 178.6(6) . .
C14 C15 C16 C11 5.9(12) . .
C14 C15 C16 C40 -178.5(7) . .
O1 C11 C16 C15 177.6(7) . .
C12 C11 C16 C15 -5.1(11) . .
O1 C11 C16 C40 1.8(11) . .
C12 C11 C16 C40 179.1(7) . .
C13 C14 S1 O11' -12.3(12) . .
C15 C14 S1 O11' 165.5(11) . .
C13 C14 S1 O13 -95.1(9) . .
C15 C14 S1 O13 82.8(8) . .
C13 C14 S1 O12 142.0(8) . .
C15 C14 S1 O12 -40.1(8) . .
C13 C14 S1 O13' -134.3(11) . .
C15 C14 S1 O13' 43.5(11) . .
C13 C14 S1 O12' 109.2(11) . .
C15 C14 S1 O12' -72.9(11) . .
C13 C14 S1 O11 23.5(9) . .
C15 C14 S1 O11 -158.7(7) . .
C11 C12 C10 C26 -86.2(10) . .
C13 C12 C10 C26 93.4(10) . .
O2 C21 C22 C23 176.3(8) . .
C26 C21 C22 C23 2.0(13) . .
O2 C21 C22 C20 -4.3(12) . .
C26 C21 C22 C20 -178.6(8) . .
C21 C22 C23 C24 -1.5(13) . .
C20 C22 C23 C24 179.1(9) . .
C22 C23 C24 C25 2.0(14) . .
C22 C23 C24 S2 -174.2(7) . .
C23 C24 C25 C26 -3.0(14) . .
S2 C24 C25 C26 173.1(7) . .
C24 C25 C26 C21 3.6(14) . .
C24 C25 C26 C10 -177.4(8) . .
O2 C21 C26 C25 -176.9(8) . .
C22 C21 C26 C25 -3.0(13) . .
O2 C21 C26 C10 4.1(13) . .
C22 C21 C26 C10 178.0(8) . .
C12 C10 C26 C25 -99.7(10) . .
C12 C10 C26 C21 79.3(11) . .
C25 C24 S2 O22 143.4(9) . .
C23 C24 S2 O22 -40.7(9) . .
C25 C24 S2 O21' -142.3(12) . .
C23 C24 S2 O21' 33.6(12) . .
C25 C24 S2 O21 14.8(10) . .
C23 C24 S2 O21 -169.2(8) . .
C25 C24 S2 O22' -16.5(12) . .
C23 C24 S2 O22' 159.5(11) . .
C25 C24 S2 O23' 99.6(12) . .
C23 C24 S2 O23' -84.5(11) . .
C25 C24 S2 O23 -99.8(9) . .
C23 C24 S2 O23 76.1(9) . .
C23 C22 C20 C36 102.3(10) . .
C21 C22 C20 C36 -77.0(11) . .
O3 C31 C32 C33 175.7(8) . .
C36 C31 C32 C33 -4.4(13) . .
O3 C31 C32 C30 -10.1(12) . .
C36 C31 C32 C30 169.9(8) . .
C31 C32 C33 C34 1.3(13) . .
C30 C32 C33 C34 -172.9(7) . .
C32 C33 C34 C35 2.3(13) . .
C32 C33 C34 S3 -176.7(7) . .
C33 C34 C35 C36 -2.9(13) . .
S3 C34 C35 C36 176.2(7) . .
C34 C35 C36 C31 -0.1(12) . .
C34 C35 C36 C20 179.1(8) . .
O3 C31 C36 C35 -176.3(8) . .
C32 C31 C36 C35 3.7(12) . .
O3 C31 C36 C20 4.4(13) . .
C32 C31 C36 C20 -175.5(8) . .
C22 C20 C36 C35 -84.6(11) . .
C22 C20 C36 C31 94.6(11) . .
C35 C34 S3 O31 -174.0(7) . .
C33 C34 S3 O31 5.0(8) . .
C35 C34 S3 O33 63.4(8) . .
C33 C34 S3 O33 -117.5(8) . .
C35 C34 S3 O31' -2.0(12) . .
C33 C34 S3 O31' 177.0(12) . .
C35 C34 S3 O32' 118.8(12) . .
C33 C34 S3 O32' -62.2(12) . .
C35 C34 S3 O33' -122.3(12) . .
C33 C34 S3 O33' 56.7(12) . .
C35 C34 S3 O32 -55.6(8) . .
C33 C34 S3 O32 123.4(8) . .
C33 C32 C30 C46 79.1(10) . .
C31 C32 C30 C46 -95.1(10) . .
O4 C41 C42 C43 179.8(7) . .
C46 C41 C42 C43 1.9(12) . .
O4 C41 C42 C40 -4.0(11) . .
C46 C41 C42 C40 178.1(7) . .
C41 C42 C43 C44 -2.5(12) . .
C40 C42 C43 C44 -178.7(8) . .
C42 C43 C44 C45 1.7(13) . .
C42 C43 C44 S4 -177.8(7) . .
C43 C44 C45 C46 -0.1(13) . .
S4 C44 C45 C46 179.4(6) . .
O4 C41 C46 C45 -178.3(7) . .
C42 C41 C46 C45 -0.4(12) . .
O4 C41 C46 C30 6.5(12) . .
C42 C41 C46 C30 -175.6(7) . .
C44 C45 C46 C41 -0.5(12) . .
C44 C45 C46 C30 174.7(8) . .
C32 C30 C46 C41 92.6(10) . .
C32 C30 C46 C45 -82.5(10) . .
C45 C44 S4 O42 127.4(8) . .
C43 C44 S4 O42 -53.1(9) . .
C45 C44 S4 O41 4.5(9) . .
C43 C44 S4 O41 -176.0(8) . .
C45 C44 S4 O43 -112.8(8) . .
C43 C44 S4 O43 66.7(9) . .
C43 C42 C40 C16 85.8(10) . .
C41 C42 C40 C16 -90.3(10) . .
C15 C16 C40 C42 -91.4(10) . .
C11 C16 C40 C42 84.2(9) . .
C4 N1 C2 N2 0.0 . .
C1 N1 C2 N2 -177.0(15) . .
N1 C2 N2 C3 0.0 . .
N1 C2 N2 C5 -176(2) . .
C2 N2 C3 C4 0.0 . .
C5 N2 C3 C4 176(2) . .
C2 N1 C4 C3 0.0 . .
C1 N1 C4 C3 176.5(18) . .
N2 C3 C4 N1 0.0 . .
C3 N2 C5 C6 -94(4) . .
C2 N2 C5 C6 81(4) . .
C41A P1A C10A C11A -51.5(8) . .
C21A P1A C10A C11A 69.2(9) . .
C31A P1A C10A C11A -173.5(7) . .
P1A C10A C11A C12A 89.4(10) . .
P1A C10A C11A C16A -86.5(10) . .
C16A C11A C12A C13A 1.7(14) . .
C10A C11A C12A C13A -174.3(8) . .
C11A C12A C13A C14A 0.8(14) . .
C12A C13A C14A C15A -3.3(14) . .
C13A C14A C15A C16A 3.3(14) . .
C12A C11A C16A C15A -1.7(13) . .
C10A C11A C16A C15A 174.2(8) . .
C14A C15A C16A C11A -0.8(14) . .
C41A P1A C21A C26A -17.7(10) . .
C31A P1A C21A C26A 103.8(10) . .
C10A P1A C21A C26A -137.5(9) . .
C41A P1A C21A C22A 168.3(8) . .
C31A P1A C21A C22A -70.2(9) . .
C10A P1A C21A C22A 48.5(10) . .
C26A C21A C22A C23A 0.2(16) . .
P1A C21A C22A C23A 174.5(8) . .
C21A C22A C23A C24A 0.3(17) . .
C22A C23A C24A C25A 0.9(19) . .
C23A C24A C25A C26A -3(2) . .
C22A C21A C26A C25A -1.9(17) . .
P1A C21A C26A C25A -176.1(10) . .
C24A C25A C26A C21A 3(2) . .
C41A P1A C31A C32A -74.5(10) . .
C21A P1A C31A C32A 164.8(9) . .
C10A P1A C31A C32A 45.7(11) . .
C41A P1A C31A C36A 105.8(9) . .
C21A P1A C31A C36A -14.8(11) . .
C10A P1A C31A C36A -133.9(9) . .
C36A C31A C32A C33A 0.7(18) . .
P1A C31A C32A C33A -179.0(9) . .
C31A C32A C33A C34A -1(2) . .
C32A C33A C34A C35A 0(2) . .
C33A C34A C35A C36A 0(2) . .
C32A C31A C36A C35A 0.1(17) . .
P1A C31A C36A C35A 179.7(9) . .
C34A C35A C36A C31A -0.6(19) . .
C21A P1A C41A C42A 132.8(8) . .
C31A P1A C41A C42A 14.0(10) . .
C10A P1A C41A C42A -106.6(8) . .
C21A P1A C41A C46A -48.5(9) . .
C31A P1A C41A C46A -167.3(8) . .
C10A P1A C41A C46A 72.0(9) . .
C46A C41A C42A C43A -0.3(14) . .
P1A C41A C42A C43A 178.4(8) . .
C41A C42A C43A C44A 0.2(15) . .
C42A C43A C44A C45A -0.5(15) . .
C43A C44A C45A C46A 0.9(14) . .
C44A C45A C46A C41A -1.0(13) . .
C42A C41A C46A C45A 0.7(13) . .
P1A C41A C46A C45A -178.0(7) . .
C21B P1B C10B C11B 61.8(7) . .
C31B P1B C10B C11B -178.1(6) . .
C41B P1B C10B C11B -59.8(7) . .
P1B C10B C11B C16B -97.9(8) . .
P1B C10B C11B C12B 84.3(9) . .
C16B C11B C12B C13B 2.1(13) . .
C10B C11B C12B C13B -179.9(8) . .
C11B C12B C13B C14B -1.8(14) . .
C12B C13B C14B C15B 0.4(16) . .
C13B C14B C15B C16B 0.5(17) . .
C14B C15B C16B C11B -0.1(15) . .
C12B C11B C16B C15B -1.1(13) . .
C10B C11B C16B C15B -179.0(8) . .
C31B P1B C21B C22B -84.3(7) . .
C41B P1B C21B C22B 156.2(6) . .
C10B P1B C21B C22B 34.2(8) . .
C31B P1B C21B C26B 92.4(7) . .
C41B P1B C21B C26B -27.1(8) . .
C10B P1B C21B C26B -149.1(6) . .
C26B C21B C22B C23B 2.3(12) . .
P1B C21B C22B C23B 178.9(6) . .
C21B C22B C23B C24B -1.0(12) . .
C22B C23B C24B C25B -1.3(13) . .
C23B C24B C25B C26B 2.2(13) . .
C24B C25B C26B C21B -0.8(13) . .
C22B C21B C26B C25B -1.4(12) . .
P1B C21B C26B C25B -178.1(7) . .
C21B P1B C31B C36B -27.8(8) . .
C41B P1B C31B C36B 92.2(7) . .
C10B P1B C31B C36B -148.5(7) . .
C21B P1B C31B C32B 156.4(6) . .
C41B P1B C31B C32B -83.6(7) . .
C10B P1B C31B C32B 35.6(7) . .
C36B C31B C32B C33B -1.9(12) . .
P1B C31B C32B C33B 173.8(6) . .
C31B C32B C33B C34B 1.0(12) . .
C32B C33B C34B C35B 0.3(13) . .
C33B C34B C35B C36B -0.7(13) . .
C34B C35B C36B C31B -0.3(12) . .
C32B C31B C36B C35B 1.6(12) . .
P1B C31B C36B C35B -174.1(6) . .
C21B P1B C41B C46B -45.7(8) . .
C31B P1B C41B C46B -165.9(7) . .
C10B P1B C41B C46B 76.7(8) . .
C21B P1B C41B C42B 133.4(6) . .
C31B P1B C41B C42B 13.2(8) . .
C10B P1B C41B C42B -104.2(7) . .
C46B C41B C42B C43B -0.5(12) . .
P1B C41B C42B C43B -179.6(6) . .
C41B C42B C43B C44B 0.6(13) . .
C42B C43B C44B C45B -1.1(14) . .
C43B C44B C45B C46B 1.5(14) . .
C44B C45B C46B C41B -1.4(15) . .
C42B C41B C46B C45B 0.9(13) . .
P1B C41B C46B C45B -179.9(7) . .
