#------------------------------------------------------------------------------
#$Date: 2016-03-24 03:29:33 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179633 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/97/4509715.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_4509715
loop_
_publ_author_name
'Ling, Irene'
'Alias, Yatimah'
'Sobolev, Alexandre N.'
'Raston, Colin L.'
_publ_section_title
;
 Constructing Multicomponent Materials Containing Cavitands, and
 Phosphonium and Imidazolium Cations
;
_journal_issue                   10
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              4497
_journal_paper_doi               10.1021/cg900710c
_journal_volume                  9
_journal_year                    2009
_chemical_formula_moiety
'2(C28 H20 O16 S4), 3(C24 H20 P), C22 H32 N4, Gd, 30(H2 O)'
_chemical_formula_sum            'C150 H162 Gd N4 O62 P3 S8'
_chemical_formula_weight         3519.48
_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                112.813(1)
_cell_angle_beta                 91.721(1)
_cell_angle_gamma                97.864(1)
_cell_formula_units_Z            2
_cell_length_a                   14.3260(1)
_cell_length_b                   22.7655(2)
_cell_length_c                   28.1062(3)
_cell_measurement_reflns_used    50029
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.84
_cell_measurement_theta_min      2.61
_cell_volume                     8335.29(15)
_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 16.0009
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.924
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur-S, Sapphire CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0255
_diffrn_reflns_av_sigmaI/netI    0.0596
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            120439
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         31.98
_diffrn_reflns_theta_min         2.62
_exptl_absorpt_coefficient_mu    0.617
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.94793
_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    1.402
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             3646
_exptl_crystal_size_max          0.57
_exptl_crystal_size_mid          0.46
_exptl_crystal_size_min          0.22
_refine_diff_density_max         7.365
_refine_diff_density_min         -7.460
_refine_diff_density_rms         0.191
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1955
_refine_ls_number_reflns         53426
_refine_ls_number_restraints     41
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.1612
_refine_ls_R_factor_gt           0.1236
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1800P)²+60.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3270
_refine_ls_wR_factor_ref         0.3517
_reflns_number_gt                36151
_reflns_number_total             53426
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg900710csup4.cif
_cod_data_source_block           141108l
_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        8335.28(13)
_cod_database_code               4509715
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 0.36551(3) 0.78496(2) 0.30446(2) 0.05649(14) Uani 1 1 d D . .
O01W O 0.4000(6) 0.6902(4) 0.3150(3) 0.080(2) Uani 1 1 d . A .
O02W O 0.2721(6) 0.7765(3) 0.3739(3) 0.072(2) Uani 1 1 d . A .
O03W O 0.4856(6) 0.8135(5) 0.3790(3) 0.089(2) Uani 1 1 d . A .
O04W O 0.2363(2) 0.84619(16) 0.33070(13) 0.0169(6) Uiso 1 1 d . A .
O05W O 0.2386(7) 0.7023(5) 0.2534(4) 0.0494(18) Uiso 0.50 1 d PD A 1
O06W O 0.4325(14) 0.8904(7) 0.3205(8) 0.102(4) Uiso 0.50 1 d PD A 1
O07W O 0.5069(8) 0.7623(6) 0.2661(5) 0.059(2) Uiso 0.50 1 d PD A 1
O08W O 0.3503(9) 0.7762(6) 0.2154(4) 0.051(2) Uiso 0.50 1 d PD A 1
O05' O 0.2105(7) 0.7290(6) 0.2745(5) 0.0494(18) Uiso 0.50 1 d PD A 2
O06' O 0.3931(15) 0.8949(7) 0.3545(8) 0.102(4) Uiso 0.50 1 d PD A 2
O07' O 0.5142(8) 0.8164(6) 0.2793(5) 0.059(2) Uiso 0.50 1 d PD A 2
O08' O 0.3382(9) 0.7999(6) 0.2265(4) 0.051(2) Uiso 0.50 1 d PD A 2
O09' O 0.3539(19) 0.6766(13) 0.2180(10) 0.135(8) Uiso 0.50 1 d P B 2
O1A O 0.5886(3) 0.41403(19) 0.36455(14) 0.0236(7) Uani 1 1 d . . .
C11A C 0.5527(3) 0.4157(2) 0.31971(18) 0.0171(8) Uani 1 1 d . . .
C12A C 0.5527(3) 0.3600(2) 0.27461(17) 0.0147(7) Uani 1 1 d . . .
C13A C 0.5113(3) 0.3575(2) 0.22819(17) 0.0155(8) Uani 1 1 d . . .
H13A H 0.5095 0.3199 0.1974 0.019 Uiso 1 1 calc R . .
C14A C 0.4727(3) 0.4091(2) 0.22633(18) 0.0164(8) Uani 1 1 d . . .
C15A C 0.4764(3) 0.4649(2) 0.27072(18) 0.0174(8) Uani 1 1 d . . .
H15A H 0.4521 0.5008 0.2688 0.021 Uiso 1 1 calc R . .
C16A C 0.5157(3) 0.4689(2) 0.31840(18) 0.0178(8) Uani 1 1 d . . .
S1A S 0.42150(8) 0.39984(6) 0.16529(4) 0.0167(2) Uani 1 1 d . . .
O11A O 0.3690(3) 0.4528(2) 0.17389(15) 0.0286(8) Uani 1 1 d . . .
O12A O 0.5012(3) 0.40344(19) 0.13439(14) 0.0240(7) Uani 1 1 d . . .
O13A O 0.3623(3) 0.33686(18) 0.14467(14) 0.0232(7) Uani 1 1 d . . .
C1A C 0.6032(3) 0.3058(2) 0.27492(19) 0.0179(8) Uani 1 1 d . . .
H1AA H 0.5701 0.2640 0.2490 0.021 Uiso 1 1 calc R . .
H1AB H 0.6030 0.3039 0.3095 0.021 Uiso 1 1 calc R . .
O2A O 0.7743(2) 0.35817(18) 0.35101(13) 0.0205(7) Uani 1 1 d . . .
C21A C 0.7823(3) 0.3450(2) 0.29905(18) 0.0157(8) Uani 1 1 d . . .
C22A C 0.8726(3) 0.3624(2) 0.28648(18) 0.0171(8) Uani 1 1 d . . .
C23A C 0.8865(3) 0.3485(2) 0.23426(18) 0.0163(8) Uani 1 1 d . . .
H23A H 0.9475 0.3595 0.2248 0.020 Uiso 1 1 calc R . .
C24A C 0.8112(3) 0.3186(2) 0.19635(18) 0.0171(8) Uani 1 1 d . . .
C25A C 0.7213(3) 0.3043(2) 0.21031(19) 0.0176(8) Uani 1 1 d . . .
H25A H 0.6700 0.2847 0.1842 0.021 Uiso 1 1 calc R . .
C26A C 0.7048(3) 0.3181(2) 0.26205(17) 0.0142(7) Uani 1 1 d . . .
S2A S 0.82823(8) 0.29688(6) 0.13012(4) 0.0172(2) Uani 1 1 d . . .
O21A O 0.9248(3) 0.3205(3) 0.12719(17) 0.0433(12) Uani 1 1 d . . .
O22A O 0.8068(5) 0.2266(2) 0.10706(16) 0.0456(13) Uani 1 1 d . . .
O23A O 0.7610(4) 0.3247(3) 0.11039(19) 0.0578(18) Uani 1 1 d . . .
C2A C 0.9548(3) 0.3942(2) 0.32803(19) 0.0191(8) Uani 1 1 d . . .
H2AA H 0.9432 0.3803 0.3569 0.023 Uiso 1 1 calc R . .
H2AB H 1.0132 0.3789 0.3134 0.023 Uiso 1 1 calc R . .
O3A O 0.8437(2) 0.47881(17) 0.40589(13) 0.0194(6) Uani 1 1 d . . .
C31A C 0.9151(3) 0.5052(2) 0.38522(18) 0.0174(8) Uani 1 1 d . . .
C32A C 0.9305(3) 0.5729(2) 0.40352(17) 0.0173(8) Uani 1 1 d . . .
C33A C 1.0055(3) 0.6032(2) 0.38675(18) 0.0199(9) Uani 1 1 d . . .
H33A H 1.0180 0.6489 0.3992 0.024 Uiso 1 1 calc R . .
C34A C 1.0629(3) 0.5660(2) 0.35136(18) 0.0190(8) Uani 1 1 d . . .
C35A C 1.0448(3) 0.4996(2) 0.33257(18) 0.0188(8) Uani 1 1 d . . .
H35A H 1.0831 0.4751 0.3078 0.023 Uiso 1 1 calc R . .
C36A C 0.9708(3) 0.4673(2) 0.34944(18) 0.0175(8) Uani 1 1 d . . .
S3A S 1.15985(9) 0.60551(6) 0.33232(5) 0.0221(2) Uani 1 1 d . . .
O31A O 1.2184(3) 0.5573(2) 0.30798(19) 0.0376(10) Uani 1 1 d . . .
O32A O 1.1206(3) 0.6297(2) 0.29642(18) 0.0366(10) Uani 1 1 d . . .
O33A O 1.2070(3) 0.6582(2) 0.37936(16) 0.0315(9) Uani 1 1 d . . .
C3A C 0.8650(3) 0.6128(2) 0.43922(17) 0.0175(8) Uani 1 1 d . . .
H3AA H 0.8996 0.6570 0.4591 0.021 Uiso 1 1 calc R . .
H3AB H 0.8463 0.5936 0.4643 0.021 Uiso 1 1 calc R . .
O4A O 0.6847(3) 0.52935(18) 0.42429(13) 0.0210(7) Uani 1 1 d . . .
C41A C 0.6919(3) 0.5753(2) 0.40331(17) 0.0172(8) Uani 1 1 d . . .
C42A C 0.6102(4) 0.5778(2) 0.37580(18) 0.0204(9) Uani 1 1 d . . .
C43A C 0.6149(4) 0.6252(3) 0.3561(2) 0.0259(10) Uani 1 1 d . . .
H43A H 0.5606 0.6288 0.3378 0.031 Uiso 1 1 calc R . .
C44A C 0.6982(4) 0.6673(3) 0.3628(2) 0.0269(10) Uani 1 1 d . . .
C45A C 0.7789(4) 0.6638(3) 0.3897(2) 0.0242(10) Uani 1 1 d . . .
H45A H 0.8355 0.6931 0.3940 0.029 Uiso 1 1 calc R . .
C46A C 0.7762(3) 0.6169(2) 0.41033(17) 0.0171(8) Uani 1 1 d . . .
S4A S 0.70331(15) 0.72667(10) 0.33698(9) 0.0484(5) Uani 1 1 d . . .
O41A O 0.7983(6) 0.7376(6) 0.3252(5) 0.126(5) Uani 1 1 d . . .
O42A O 0.6379(5) 0.7020(4) 0.2923(2) 0.0657(18) Uani 1 1 d . . .
O43A O 0.6729(7) 0.7793(4) 0.3754(3) 0.087(3) Uani 1 1 d . . .
C4A C 0.5188(4) 0.5307(3) 0.36707(19) 0.0233(9) Uani 1 1 d . . .
H4AA H 0.4644 0.5519 0.3639 0.028 Uiso 1 1 calc R . .
H4AB H 0.5123 0.5193 0.3976 0.028 Uiso 1 1 calc R . .
O1B O 0.7358(3) 0.02366(17) 0.09007(15) 0.0247(7) Uani 1 1 d . . .
C11B C 0.6576(4) -0.0025(2) 0.10579(18) 0.0187(8) Uani 1 1 d . . .
C12B C 0.5910(3) 0.0339(2) 0.13292(18) 0.0184(8) Uani 1 1 d . . .
C13B C 0.5119(4) 0.0021(3) 0.1455(2) 0.0255(10) Uani 1 1 d . . .
H13B H 0.4664 0.0261 0.1645 0.031 Uiso 1 1 calc R . .
C14B C 0.4989(4) -0.0639(3) 0.1305(3) 0.0291(11) Uani 1 1 d . . .
C15B C 0.5661(4) -0.0994(2) 0.1050(2) 0.0254(10) Uani 1 1 d . . .
H15B H 0.5575 -0.1446 0.0964 0.031 Uiso 1 1 calc R . .
C16B C 0.6465(4) -0.0695(2) 0.09187(19) 0.0213(9) Uani 1 1 d . . .
S1B S 0.39823(11) -0.10586(8) 0.14497(10) 0.0494(5) Uani 1 1 d . . .
O11B O 0.3355(4) -0.0584(3) 0.1666(4) 0.071(2) Uani 1 1 d . . .
O12B O 0.3581(4) -0.1577(3) 0.0963(3) 0.075(2) Uani 1 1 d . . .
O13B O 0.4330(4) -0.1301(3) 0.1821(3) 0.0654(19) Uani 1 1 d . . .
C1B C 0.6047(4) 0.1070(2) 0.1506(2) 0.0224(9) Uani 1 1 d . . .
H1BA H 0.5427 0.1217 0.1574 0.027 Uiso 1 1 calc R . .
H1BB H 0.6297 0.1189 0.1225 0.027 Uiso 1 1 calc R . .
O2B O 0.8035(3) 0.14668(17) 0.14852(15) 0.0242(7) Uani 1 1 d . . .
C21B C 0.7685(3) 0.1598(2) 0.19656(18) 0.0166(8) Uani 1 1 d . . .
C22B C 0.8329(3) 0.1871(2) 0.2410(2) 0.0199(9) Uani 1 1 d . . .
C23B C 0.7983(3) 0.1993(2) 0.2889(2) 0.0209(9) Uani 1 1 d . . .
H23B H 0.8405 0.2188 0.3195 0.025 Uiso 1 1 calc R . .
C24B C 0.7021(4) 0.1832(2) 0.29255(19) 0.0195(9) Uani 1 1 d . . .
C25B C 0.6401(3) 0.1538(2) 0.24826(19) 0.0188(8) Uani 1 1 d . . .
H25B H 0.5749 0.1420 0.2511 0.023 Uiso 1 1 calc R . .
C26B C 0.6726(3) 0.1412(2) 0.19941(19) 0.0169(8) Uani 1 1 d . . .
S2B S 0.66011(12) 0.20302(7) 0.35446(5) 0.0293(3) Uani 1 1 d . . .
O21B O 0.5605(4) 0.1735(3) 0.3458(2) 0.0526(15) Uani 1 1 d . . .
O22B O 0.7194(5) 0.1779(3) 0.3824(2) 0.0637(19) Uani 1 1 d . . .
O23B O 0.6719(3) 0.27298(19) 0.37801(14) 0.0250(7) Uani 1 1 d . . .
C2B C 0.9386(3) 0.2033(2) 0.2378(2) 0.0266(11) Uani 1 1 d . . .
H2BA H 0.9486 0.2082 0.2047 0.032 Uiso 1 1 calc R . .
H2BB H 0.9638 0.2451 0.2664 0.032 Uiso 1 1 calc R . .
O3B O 0.9565(3) 0.08743(18) 0.14963(15) 0.0241(7) Uani 1 1 d . . .
C31B C 0.9993(3) 0.0963(2) 0.1960(2) 0.0206(9) Uani 1 1 d . . .
C32B C 1.0507(3) 0.0494(2) 0.1988(2) 0.0220(9) Uani 1 1 d . . .
C33B C 1.0945(4) 0.0577(3) 0.2461(2) 0.0251(10) Uani 1 1 d . . .
H33B H 1.1297 0.0262 0.2482 0.030 Uiso 1 1 calc R . .
C34B C 1.0873(4) 0.1114(3) 0.2904(2) 0.0316(12) Uani 1 1 d . . .
C35B C 1.0360(4) 0.1578(3) 0.2875(2) 0.0285(11) Uani 1 1 d . . .
H35B H 1.0306 0.1942 0.3182 0.034 Uiso 1 1 calc R . .
C36B C 0.9929(3) 0.1519(2) 0.2408(2) 0.0230(10) Uani 1 1 d . . .
S3B S 1.14520(16) 0.12292(10) 0.35108(7) 0.0477(4) Uani 1 1 d . . .
O31B O 1.1546(8) 0.0594(4) 0.3477(3) 0.098(3) Uani 1 1 d . . .
O32B O 1.2335(5) 0.1653(4) 0.3575(3) 0.080(2) Uani 1 1 d . . .
O33B O 1.0833(5) 0.1538(3) 0.3888(2) 0.0631(17) Uani 1 1 d . . .
C3B C 1.0537(3) -0.0114(2) 0.15100(19) 0.0201(9) Uani 1 1 d . . .
H3BA H 1.0611 -0.0004 0.1204 0.024 Uiso 1 1 calc R . .
H3BB H 1.1087 -0.0313 0.1556 0.024 Uiso 1 1 calc R . .
O4B O 0.9046(3) -0.0349(2) 0.07197(15) 0.0295(8) Uani 1 1 d . . .
C41B C 0.8900(4) -0.0661(2) 0.10516(18) 0.0191(8) Uani 1 1 d . . .
C42B C 0.8028(4) -0.1046(2) 0.10086(17) 0.0182(8) Uani 1 1 d . . .
C43B C 0.7908(4) -0.1383(2) 0.13297(19) 0.0209(9) Uani 1 1 d . . .
H43B H 0.7320 -0.1645 0.1308 0.025 Uiso 1 1 calc R . .
C44B C 0.8650(4) -0.1337(2) 0.16832(19) 0.0211(9) Uani 1 1 d . . .
C45B C 0.9488(4) -0.0936(2) 0.17319(19) 0.0203(9) Uani 1 1 d . . .
H45B H 0.9978 -0.0895 0.1984 0.024 Uiso 1 1 calc R . .
C46B C 0.9634(3) -0.0590(2) 0.14214(18) 0.0183(8) Uani 1 1 d . . .
S4B S 0.84699(10) -0.17879(8) 0.20719(6) 0.0297(3) Uani 1 1 d . . .
O41B O 0.9293(3) -0.1563(2) 0.24527(17) 0.0359(10) Uani 1 1 d . . .
O42B O 0.7601(4) -0.1631(3) 0.2313(2) 0.0513(14) Uani 1 1 d . . .
O43B O 0.8390(4) -0.2451(2) 0.1736(2) 0.0420(12) Uani 1 1 d . . .
C4B C 0.7209(4) -0.1085(2) 0.06402(19) 0.0227(9) Uani 1 1 d . . .
H4BA H 0.6914 -0.1542 0.0454 0.027 Uiso 1 1 calc R . .
H4BB H 0.7450 -0.0923 0.0380 0.027 Uiso 1 1 calc R . .
P1 P 0.77157(8) 0.60635(6) 0.59445(4) 0.0163(2) Uani 1 1 d . . .
C111 C 0.8854(3) 0.6288(2) 0.57515(17) 0.0198(9) Uani 1 1 d . . .
C112 C 0.9430(4) 0.5828(3) 0.55086(18) 0.0226(9) Uani 1 1 d . . .
H112 H 0.9210 0.5384 0.5426 0.027 Uiso 1 1 calc R . .
C113 C 1.0321(4) 0.6020(3) 0.5388(2) 0.0277(11) Uani 1 1 d . . .
H113 H 1.0706 0.5706 0.5218 0.033 Uiso 1 1 calc R . .
C114 C 1.0648(4) 0.6668(3) 0.5514(2) 0.0319(12) Uani 1 1 d . . .
H114 H 1.1267 0.6800 0.5442 0.038 Uiso 1 1 calc R . .
C115 C 1.0076(4) 0.7123(3) 0.5745(2) 0.0300(11) Uani 1 1 d . . .
H115 H 1.0298 0.7566 0.5822 0.036 Uiso 1 1 calc R . .
C116 C 0.9181(4) 0.6940(3) 0.58665(19) 0.0233(9) Uani 1 1 d . . .
H116 H 0.8793 0.7255 0.6027 0.028 Uiso 1 1 calc R . .
C121 C 0.7301(4) 0.5222(2) 0.55910(18) 0.0210(9) Uani 1 1 d . . .
C122 C 0.6523(4) 0.5023(3) 0.52168(19) 0.0237(10) Uani 1 1 d . . .
H122 H 0.6192 0.5333 0.5168 0.028 Uiso 1 1 calc R . .
C123 C 0.6245(4) 0.4367(3) 0.4919(2) 0.0305(12) Uani 1 1 d . . .
H123 H 0.5719 0.4228 0.4666 0.037 Uiso 1 1 calc R . .
C124 C 0.6720(5) 0.3921(3) 0.4987(2) 0.0308(12) Uani 1 1 d . . .
H124 H 0.6524 0.3476 0.4777 0.037 Uiso 1 1 calc R . .
C125 C 0.7494(4) 0.4110(3) 0.5363(2) 0.0280(11) Uani 1 1 d . . .
H125 H 0.7814 0.3795 0.5411 0.034 Uiso 1 1 calc R . .
C126 C 0.7783(4) 0.4759(3) 0.56624(19) 0.0238(10) Uani 1 1 d . . .
H126 H 0.8308 0.4893 0.5916 0.029 Uiso 1 1 calc R . .
C131 C 0.7819(3) 0.6253(2) 0.66304(17) 0.0176(8) Uani 1 1 d . . .
C132 C 0.8223(3) 0.6881(2) 0.69616(19) 0.0214(9) Uani 1 1 d . . .
H132 H 0.8422 0.7193 0.6823 0.026 Uiso 1 1 calc R . .
C133 C 0.8334(3) 0.7049(3) 0.74971(18) 0.0224(9) Uani 1 1 d . . .
H133 H 0.8614 0.7474 0.7723 0.027 Uiso 1 1 calc R . .
C134 C 0.8037(4) 0.6598(3) 0.76966(18) 0.0230(10) Uani 1 1 d . . .
H134 H 0.8113 0.6711 0.8060 0.028 Uiso 1 1 calc R . .
C135 C 0.7624(4) 0.5973(3) 0.73662(19) 0.0224(9) Uani 1 1 d . . .
H135 H 0.7413 0.5665 0.7507 0.027 Uiso 1 1 calc R . .
C136 C 0.7518(3) 0.5797(2) 0.68366(19) 0.0211(9) Uani 1 1 d . . .
H136 H 0.7242 0.5370 0.6614 0.025 Uiso 1 1 calc R . .
C141 C 0.6901(3) 0.6519(2) 0.58125(18) 0.0191(8) Uani 1 1 d . . .
C142 C 0.7002(4) 0.6729(3) 0.5410(2) 0.0267(10) Uani 1 1 d . . .
H142 H 0.7533 0.6654 0.5213 0.032 Uiso 1 1 calc R . .
C143 C 0.6323(4) 0.7050(3) 0.5298(2) 0.0311(12) Uani 1 1 d . . .
H143 H 0.6387 0.7192 0.5023 0.037 Uiso 1 1 calc R . .
C144 C 0.5552(4) 0.7163(3) 0.5590(2) 0.0285(11) Uani 1 1 d . . .
H144 H 0.5099 0.7394 0.5519 0.034 Uiso 1 1 calc R . .
C145 C 0.5438(4) 0.6942(3) 0.5986(2) 0.0285(11) Uani 1 1 d . . .
H145 H 0.4903 0.7014 0.6180 0.034 Uiso 1 1 calc R . .
C146 C 0.6105(3) 0.6617(2) 0.60946(19) 0.0222(9) Uani 1 1 d . . .
H146 H 0.6025 0.6460 0.6361 0.027 Uiso 1 1 calc R . .
P2 P 0.28502(7) 0.11681(5) 0.09624(4) 0.01197(19) Uani 1 1 d . . .
C211 C 0.3941(3) 0.1331(2) 0.07032(17) 0.0144(7) Uani 1 1 d . . .
C212 C 0.4298(3) 0.0834(2) 0.03110(18) 0.0187(8) Uani 1 1 d . . .
H212 H 0.3947 0.0409 0.0166 0.022 Uiso 1 1 calc R . .
C213 C 0.5167(4) 0.0969(3) 0.0137(2) 0.0251(10) Uani 1 1 d . . .
H213 H 0.5411 0.0635 -0.0127 0.030 Uiso 1 1 calc R . .
C214 C 0.5679(3) 0.1588(3) 0.0347(2) 0.0253(10) Uani 1 1 d . . .
H214 H 0.6278 0.1675 0.0232 0.030 Uiso 1 1 calc R . .
C215 C 0.5320(4) 0.2080(3) 0.0726(2) 0.0253(10) Uani 1 1 d . . .
H215 H 0.5671 0.2505 0.0866 0.030 Uiso 1 1 calc R . .
C216 C 0.4449(3) 0.1958(2) 0.0901(2) 0.0207(9) Uani 1 1 d . . .
H216 H 0.4199 0.2299 0.1155 0.025 Uiso 1 1 calc R . .
C221 C 0.2349(3) 0.0334(2) 0.06247(16) 0.0139(7) Uani 1 1 d . . .
C222 C 0.2792(3) -0.0152(2) 0.06777(19) 0.0187(8) Uani 1 1 d . . .
H222 H 0.3359 -0.0042 0.0900 0.022 Uiso 1 1 calc R . .
C223 C 0.2396(4) -0.0797(2) 0.0402(2) 0.0245(10) Uani 1 1 d . . .
H223 H 0.2694 -0.1127 0.0438 0.029 Uiso 1 1 calc R . .
C224 C 0.1578(4) -0.0959(2) 0.0079(2) 0.0261(10) Uani 1 1 d . . .
H224 H 0.1309 -0.1400 -0.0104 0.031 Uiso 1 1 calc R . .
C225 C 0.1146(4) -0.0480(3) 0.0019(2) 0.0243(10) Uani 1 1 d . . .
H225 H 0.0591 -0.0596 -0.0212 0.029 Uiso 1 1 calc R . .
C226 C 0.1515(3) 0.0165(2) 0.02941(17) 0.0171(8) Uani 1 1 d . . .
H226 H 0.1206 0.0492 0.0259 0.021 Uiso 1 1 calc R . .
C231 C 0.3086(3) 0.1382(2) 0.16450(16) 0.0145(7) Uani 1 1 d . . .
C232 C 0.3349(4) 0.2045(2) 0.19546(19) 0.0209(9) Uani 1 1 d . . .
H232 H 0.3347 0.2357 0.1807 0.025 Uiso 1 1 calc R . .
C233 C 0.3611(4) 0.2236(3) 0.2482(2) 0.0258(10) Uani 1 1 d . . .
H233 H 0.3798 0.2681 0.2695 0.031 Uiso 1 1 calc R . .
C234 C 0.3600(4) 0.1784(3) 0.2697(2) 0.0302(12) Uani 1 1 d . . .
H234 H 0.3787 0.1919 0.3056 0.036 Uiso 1 1 calc R . .
C235 C 0.3318(4) 0.1134(3) 0.2392(2) 0.0293(11) Uani 1 1 d . . .
H235 H 0.3306 0.0825 0.2543 0.035 Uiso 1 1 calc R . .
C236 C 0.3052(4) 0.0930(2) 0.18645(19) 0.0211(9) Uani 1 1 d . . .
H236 H 0.2848 0.0485 0.1657 0.025 Uiso 1 1 calc R . .
C241 C 0.2024(3) 0.1645(2) 0.08719(17) 0.0137(7) Uani 1 1 d . . .
C242 C 0.2151(3) 0.1949(2) 0.05327(19) 0.0179(8) Uani 1 1 d . . .
H242 H 0.2735 0.1969 0.0383 0.022 Uiso 1 1 calc R . .
C243 C 0.1421(4) 0.2228(3) 0.0410(2) 0.0251(10) Uani 1 1 d . . .
H243 H 0.1493 0.2414 0.0161 0.030 Uiso 1 1 calc R . .
C244 C 0.0589(4) 0.2234(2) 0.0651(2) 0.0242(10) Uani 1 1 d . . .
H244 H 0.0097 0.2432 0.0574 0.029 Uiso 1 1 calc R . .
C245 C 0.0480(4) 0.1947(3) 0.1006(2) 0.0231(9) Uani 1 1 d . . .
H245 H -0.0089 0.1952 0.1172 0.028 Uiso 1 1 calc R . .
C246 C 0.1184(3) 0.1656(2) 0.11207(18) 0.0191(8) Uani 1 1 d . . .
H246 H 0.1105 0.1464 0.1366 0.023 Uiso 1 1 calc R . .
P3 P 0.14184(8) 0.39142(6) -0.00032(5) 0.0153(2) Uani 1 1 d . . .
C311 C 0.1372(3) 0.4386(2) 0.06705(18) 0.0173(8) Uani 1 1 d . . .
C312 C 0.1743(4) 0.5039(3) 0.0889(2) 0.0280(11) Uani 1 1 d . . .
H312 H 0.2003 0.5248 0.0678 0.034 Uiso 1 1 calc R . .
C313 C 0.1733(5) 0.5388(3) 0.1420(2) 0.0400(16) Uani 1 1 d . . .
H313 H 0.1995 0.5833 0.1571 0.048 Uiso 1 1 calc R . .
C314 C 0.1339(4) 0.5084(3) 0.1729(2) 0.0335(13) Uani 1 1 d . . .
H314 H 0.1322 0.5324 0.2090 0.040 Uiso 1 1 calc R . .
C315 C 0.0974(4) 0.4436(3) 0.1513(2) 0.0264(10) Uani 1 1 d . . .
H315 H 0.0713 0.4229 0.1726 0.032 Uiso 1 1 calc R . .
C316 C 0.0985(4) 0.4084(3) 0.0985(2) 0.0225(9) Uani 1 1 d . . .
H316 H 0.0730 0.3637 0.0837 0.027 Uiso 1 1 calc R . .
C321 C 0.1518(3) 0.4418(2) -0.03632(18) 0.0170(8) Uani 1 1 d . . .
C322 C 0.2392(4) 0.4794(3) -0.0329(2) 0.0235(10) Uani 1 1 d . . .
H322 H 0.2926 0.4757 -0.0140 0.028 Uiso 1 1 calc R . .
C323 C 0.2476(4) 0.5224(3) -0.0573(2) 0.0265(10) Uani 1 1 d . . .
H323 H 0.3063 0.5492 -0.0544 0.032 Uiso 1 1 calc R . .
C324 C 0.1695(4) 0.5259(3) -0.0860(2) 0.0247(10) Uani 1 1 d . . .
H324 H 0.1751 0.5552 -0.1026 0.030 Uiso 1 1 calc R . .
C325 C 0.0841(4) 0.4874(3) -0.0906(2) 0.0274(11) Uani 1 1 d . . .
H325 H 0.0317 0.4896 -0.1111 0.033 Uiso 1 1 calc R . .
C326 C 0.0741(3) 0.4450(3) -0.0653(2) 0.0221(9) Uani 1 1 d . . .
H326 H 0.0149 0.4188 -0.0680 0.027 Uiso 1 1 calc R . .
C331 C 0.2437(3) 0.3524(2) -0.00888(18) 0.0169(8) Uani 1 1 d . . .
C332 C 0.2909(3) 0.3456(2) 0.03276(18) 0.0166(8) Uani 1 1 d . . .
H332 H 0.2714 0.3643 0.0667 0.020 Uiso 1 1 calc R . .
C333 C 0.3661(3) 0.3114(2) 0.0241(2) 0.0198(9) Uani 1 1 d . . .
H333 H 0.3975 0.3060 0.0520 0.024 Uiso 1 1 calc R . .
C334 C 0.3954(3) 0.2850(2) -0.0252(2) 0.0220(9) Uani 1 1 d . . .
H334 H 0.4473 0.2620 -0.0307 0.026 Uiso 1 1 calc R . .
C335 C 0.3498(3) 0.2918(2) -0.0665(2) 0.0231(10) Uani 1 1 d . . .
H335 H 0.3709 0.2736 -0.1001 0.028 Uiso 1 1 calc R . .
C336 C 0.2736(3) 0.3250(3) -0.05904(19) 0.0218(9) Uani 1 1 d . . .
H336 H 0.2419 0.3293 -0.0874 0.026 Uiso 1 1 calc R . .
C341 C 0.0360(3) 0.3328(2) -0.02307(18) 0.0176(8) Uani 1 1 d . . .
C342 C -0.0489(4) 0.3506(3) -0.0042(3) 0.0328(13) Uani 1 1 d . . .
H342 H -0.0500 0.3932 0.0204 0.039 Uiso 1 1 calc R . .
C343 C -0.1328(4) 0.3060(3) -0.0212(3) 0.0371(15) Uani 1 1 d . . .
H343 H -0.1907 0.3181 -0.0081 0.045 Uiso 1 1 calc R . .
C344 C -0.1307(4) 0.2444(3) -0.0573(2) 0.0300(11) Uani 1 1 d . . .
H344 H -0.1876 0.2141 -0.0690 0.036 Uiso 1 1 calc R . .
C345 C -0.0469(4) 0.2263(3) -0.0764(2) 0.0308(12) Uani 1 1 d . . .
H345 H -0.0464 0.1838 -0.1012 0.037 Uiso 1 1 calc R . .
C346 C 0.0379(3) 0.2707(3) -0.0591(2) 0.0228(9) Uani 1 1 d . . .
H346 H 0.0958 0.2583 -0.0720 0.027 Uiso 1 1 calc R . .
C1 C 0.4690(4) 0.5210(3) 0.0500(2) 0.0261(11) Uani 1 1 d . . .
C2 C 0.4936(4) 0.4602(3) 0.0269(2) 0.0282(12) Uani 1 1 d . . .
H2 H 0.4896 0.4326 0.0451 0.034 Uiso 1 1 calc R . .
C6 C 0.4759(4) 0.5612(3) 0.0226(2) 0.0285(12) Uani 1 1 d . . .
H6 H 0.4596 0.6032 0.0379 0.034 Uiso 1 1 calc R . .
C7 C 0.4414(4) 0.5446(3) 0.1047(3) 0.0317(12) Uani 1 1 d . . .
H7A H 0.3962 0.5751 0.1092 0.038 Uiso 1 1 calc R . .
H7B H 0.4101 0.5077 0.1118 0.038 Uiso 1 1 calc R . .
N8 N 0.5270(3) 0.5772(2) 0.1414(2) 0.0271(9) Uani 1 1 d . . .
N9 N 0.6599(3) 0.5884(2) 0.18454(18) 0.0250(9) Uani 1 1 d . . .
C9 C 0.5704(5) 0.6396(3) 0.1542(3) 0.0339(13) Uani 1 1 d . . .
H9 H 0.5465 0.6714 0.1455 0.041 Uiso 1 1 calc R . .
C10 C 0.6539(5) 0.6472(3) 0.1816(2) 0.0330(12) Uani 1 1 d . . .
H10 H 0.6995 0.6854 0.1959 0.040 Uiso 1 1 calc R . .
C12 C 0.5826(4) 0.5467(3) 0.1598(2) 0.0242(10) Uani 1 1 d . . .
H12 H 0.5692 0.5029 0.1558 0.029 Uiso 1 1 calc R . .
C13 C 0.7401(4) 0.5755(3) 0.2111(2) 0.0306(11) Uani 1 1 d . . .
H13C H 0.7597 0.6128 0.2444 0.037 Uiso 1 1 calc R . .
H13D H 0.7942 0.5715 0.1895 0.037 Uiso 1 1 calc R . .
C14 C 0.7175(4) 0.5149(3) 0.2215(3) 0.0342(13) Uani 1 1 d . . .
H14A H 0.7043 0.4769 0.1881 0.041 Uiso 1 1 calc R . .
H14B H 0.6600 0.5170 0.2403 0.041 Uiso 1 1 calc R . .
C15 C 0.7989(5) 0.5069(4) 0.2534(2) 0.0380(14) Uani 1 1 d . . .
H15C H 0.7789 0.4690 0.2620 0.046 Uiso 1 1 calc R . .
H15D H 0.8127 0.5455 0.2864 0.046 Uiso 1 1 calc R . .
C16 C 0.8891(4) 0.4977(3) 0.2259(2) 0.0321(12) Uani 1 1 d . . .
H16A H 0.9386 0.4930 0.2484 0.048 Uiso 1 1 calc R . .
H16B H 0.9101 0.5353 0.2178 0.048 Uiso 1 1 calc R . .
H16C H 0.8766 0.4588 0.1937 0.048 Uiso 1 1 calc R . .
C3 C 1.0561(10) 0.0442(6) 0.4854(4) 0.199(3) Uiso 1 1 d D . .
H3 H 1.0944 0.0746 0.4758 0.238 Uiso 1 1 calc R . .
C4 C 0.9984(7) -0.0092(5) 0.4462(3) 0.199(3) Uiso 1 1 d D . .
C5 C 0.9416(10) -0.0537(6) 0.4626(4) 0.199(3) Uiso 1 1 d D . .
H5 H 0.9018 -0.0902 0.4375 0.238 Uiso 1 1 calc R . .
C17 C 0.9959(12) -0.0195(9) 0.3908(5) 0.199(3) Uiso 1 1 d D . .
H17A H 1.0613 -0.0062 0.3843 0.238 Uiso 1 1 calc R . .
H17B H 0.9800 -0.0666 0.3706 0.238 Uiso 1 1 calc R . .
N18 N 0.9356(8) 0.0101(7) 0.3686(4) 0.199(3) Uiso 1 1 d D . .
C19 C 0.9040(10) -0.0103(7) 0.3177(4) 0.199(3) Uiso 1 1 d D . .
H19 H 0.9190 -0.0475 0.2906 0.238 Uiso 1 1 calc R . .
N20 N 0.8485(9) 0.0298(7) 0.3110(5) 0.199(3) Uiso 1 1 d D . .
C21 C 0.8447(13) 0.0774(7) 0.3598(6) 0.199(3) Uiso 1 1 d D . .
H21 H 0.8107 0.1125 0.3674 0.238 Uiso 1 1 calc R . .
C22 C 0.8977(13) 0.0654(8) 0.3947(5) 0.199(3) Uiso 1 1 d D . .
H22 H 0.9071 0.0907 0.4310 0.238 Uiso 1 1 calc R . .
C23 C 0.7990(13) 0.0255(10) 0.2619(7) 0.199(3) Uiso 1 1 d D . .
H23C H 0.8389 0.0063 0.2335 0.238 Uiso 1 1 calc R . .
H23D H 0.7967 0.0701 0.2650 0.238 Uiso 1 1 calc R . .
C24 C 0.6992(14) -0.0124(12) 0.2452(8) 0.199(3) Uiso 1 1 d D . .
H24A H 0.6705 -0.0050 0.2159 0.238 Uiso 1 1 calc R . .
H24B H 0.7001 -0.0592 0.2343 0.238 Uiso 1 1 calc R . .
C25 C 0.6444(17) 0.0118(14) 0.2914(8) 0.199(3) Uiso 1 1 d D . .
H25C H 0.6599 -0.0075 0.3162 0.238 Uiso 1 1 calc R . .
H25D H 0.6610 0.0593 0.3091 0.238 Uiso 1 1 calc R . .
C26 C 0.5415(18) -0.0066(14) 0.2736(10) 0.199(3) Uiso 1 1 d D . .
H26A H 0.5046 0.0099 0.3034 0.298 Uiso 1 1 calc R . .
H26B H 0.5253 -0.0538 0.2571 0.298 Uiso 1 1 calc R . .
H26C H 0.5271 0.0119 0.2486 0.298 Uiso 1 1 calc R . .
O10W O 0.6179(3) 0.3457(2) 0.05542(17) 0.0293(8) Uani 1 1 d . . .
O11W O 0.3790(3) -0.2882(2) 0.05262(19) 0.0366(10) Uani 1 1 d . . .
O12W O 0.5725(3) -0.2047(2) 0.18819(19) 0.0365(10) Uani 1 1 d . . .
O13W O 0.3513(4) 0.5729(2) 0.24212(19) 0.0383(10) Uani 1 1 d . . .
O14W O 0.3003(5) 0.6696(3) 0.1235(2) 0.0554(15) Uani 1 1 d . . .
O15W O 0.3953(5) 0.1100(4) 0.3663(3) 0.0694(18) Uani 1 1 d . . .
O16W O 1.1281(6) 0.2194(4) 0.4939(2) 0.078(2) Uani 1 1 d . . .
O17W O 0.4075(5) 0.6660(4) 0.4011(4) 0.081(2) Uani 1 1 d . . .
O18W O -0.0401(9) -0.3292(5) 0.1805(3) 0.116(4) Uani 1 1 d . . .
O19W O 0.9622(6) 0.6812(6) 0.2804(4) 0.103(3) Uani 1 1 d . . .
O20W O 0.1171(8) -0.1798(5) 0.2166(4) 0.046(2) Uiso 0.50 1 d P C 1
O21W O 0.1328(7) -0.3043(5) 0.1674(4) 0.068(2) Uiso 0.75 1 d P D 1
O22W O 0.7008(10) 0.8155(7) 0.4790(5) 0.064(3) Uiso 0.50 1 d P E 1
O23W O 0.6859(12) 0.8788(8) 0.3303(6) 0.073(4) Uiso 0.50 1 d P F 1
O24W O 0.2059(9) -0.0667(6) 0.2245(5) 0.057(3) Uiso 0.50 1 d P G 1
O25W O 0.2942(15) -0.0190(10) 0.3221(8) 0.104(6) Uiso 0.50 1 d P H 1
O26W O 0.9528(12) 0.2324(8) 0.5365(6) 0.075(4) Uiso 0.50 1 d P I 1
O27W O 0.5989(18) 0.8889(12) 0.5386(10) 0.125(7) Uiso 0.50 1 d P J 1
O28W O 0.7538(16) 0.8934(10) 0.3435(8) 0.101(6) Uiso 0.50 1 d P K 2
O29W O 0.3713(19) -0.0209(13) 0.2972(10) 0.131(8) Uiso 0.50 1 d P L 2
O30W O 0.7478(17) 0.8497(12) 0.4795(9) 0.113(7) Uiso 0.50 1 d P M 2
O31W O 0.995(2) 0.2212(15) 0.5532(12) 0.153(10) Uiso 0.50 1 d P N 2
O32W O 0.1680(12) -0.2493(8) 0.1758(7) 0.081(4) Uiso 0.50 1 d P O 2
O33W O 0.1667(11) -0.1187(7) 0.1926(6) 0.069(4) Uiso 0.50 1 d P P 2
O34W O 0.194(2) -0.0583(16) 0.2975(13) 0.164(11) Uiso 0.50 1 d P Q 2
O35W O 0.741(3) 0.944(2) 0.5654(18) 0.118(14) Uiso 0.25 1 d P R 2
O36W O 0.7797(11) 1.2408(7) 0.4910(6) 0.101(4) Uiso 0.67 1 d P . .
O37W O 0.626(2) 1.0880(15) 0.4278(12) 0.105(9) Uiso 0.33 1 d P . .
O38W O 0.731(3) 0.9524(17) 0.4311(14) 0.087(9) Uiso 0.25 1 d P . .
O39W O 0.258(4) 0.940(2) 0.4287(19) 0.127(15) Uiso 0.25 1 d P . .
O40W O 0.4466(15) 0.7949(10) 0.4732(8) 0.102(6) Uiso 0.50 1 d P . .
O41W O 0.5895(16) 0.9536(11) 0.3930(9) 0.114(7) Uiso 0.50 1 d P . .
O42W O 0.1122(16) 0.8367(11) 0.4015(9) 0.113(6) Uiso 0.50 1 d P . .
O43W O 1.0637(19) 0.8187(13) 0.3034(10) 0.134(8) Uiso 0.50 1 d P . .
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
O06' Gd1 O06W 27.5(6) . .
O06' Gd1 O07W 105.1(6) . .
O06W Gd1 O07W 82.4(6) . .
O06' Gd1 O05' 120.9(6) . .
O06W Gd1 O05' 131.4(6) . .
O07W Gd1 O05' 128.7(4) . .
O06' Gd1 O07' 78.6(6) . .
O06W Gd1 O07' 54.7(6) . .
O07W Gd1 O07' 27.7(4) . .
O05' Gd1 O07' 145.0(4) . .
O06' Gd1 O08' 93.0(6) . .
O06W Gd1 O08' 73.3(6) . .
O07W Gd1 O08' 78.7(4) . .
O05' Gd1 O08' 77.8(4) . .
O07' Gd1 O08' 72.1(4) . .
O06' Gd1 O05W 139.5(6) . .
O06W Gd1 O05W 141.3(6) . .
O07W Gd1 O05W 108.9(4) . .
O05' Gd1 O05W 20.1(3) . .
O07' Gd1 O05W 128.7(4) . .
O08' Gd1 O05W 73.1(4) . .
O06' Gd1 O01W 135.7(6) . .
O06W Gd1 O01W 141.5(6) . .
O07W Gd1 O01W 73.7(4) . .
O05' Gd1 O01W 86.9(3) . .
O07' Gd1 O01W 98.1(4) . .
O08' Gd1 O01W 128.5(4) . .
O05W Gd1 O01W 76.1(3) . .
O06' Gd1 O04W 58.4(5) . .
O06W Gd1 O04W 75.6(5) . .
O07W Gd1 O04W 154.6(3) . .
O05' Gd1 O04W 62.6(3) . .
O07' Gd1 O04W 128.7(3) . .
O08' Gd1 O04W 82.9(3) . .
O05W Gd1 O04W 81.8(3) . .
O01W Gd1 O04W 131.7(2) . .
O06' Gd1 O08W 104.8(6) . .
O06W Gd1 O08W 82.7(6) . .
O07W Gd1 O08W 70.0(4) . .
O05' Gd1 O08W 77.2(4) . .
O07' Gd1 O08W 69.3(4) . .
O08' Gd1 O08W 13.4(4) . .
O05W Gd1 O08W 68.1(4) . .
O01W Gd1 O08W 115.4(4) . .
O04W Gd1 O08W 94.4(3) . .
O06' Gd1 O02W 85.5(6) . .
O06W Gd1 O02W 113.0(6) . .
O07W Gd1 O02W 143.1(4) . .
O05' Gd1 O02W 66.7(4) . .
O07' Gd1 O02W 148.0(4) . .
O08' Gd1 O02W 137.0(4) . .
O05W Gd1 O02W 80.5(3) . .
O01W Gd1 O02W 74.3(3) . .
O04W Gd1 O02W 59.86(19) . .
O08W Gd1 O02W 142.3(4) . .
O06' Gd1 O03W 68.2(6) . .
O06W Gd1 O03W 76.4(6) . .
O07W Gd1 O03W 75.6(4) . .
O05' Gd1 O03W 139.9(3) . .
O07' Gd1 O03W 72.3(4) . .
O08' Gd1 O03W 142.3(4) . .
O05W Gd1 O03W 141.7(4) . .
O01W Gd1 O03W 68.8(3) . .
O04W Gd1 O03W 110.7(2) . .
O08W Gd1 O03W 141.6(4) . .
O02W Gd1 O03W 76.0(3) . .
O1A C11A C16A 122.5(4) . .
O1A C11A C12A 116.0(4) . .
C16A C11A C12A 121.4(4) . .
C13A C12A C11A 118.4(4) . .
C13A C12A C1A 120.1(4) . .
C11A C12A C1A 121.3(4) . .
C14A C13A C12A 120.9(4) . .
C14A C13A H13A 119.5 . .
C12A C13A H13A 119.5 . .
C13A C14A C15A 120.1(4) . .
C13A C14A S1A 116.6(3) . .
C15A C14A S1A 123.3(3) . .
C14A C15A C16A 120.8(4) . .
C14A C15A H15A 119.6 . .
C16A C15A H15A 119.6 . .
C11A C16A C15A 118.2(4) . .
C11A C16A C4A 121.7(4) . .
C15A C16A C4A 120.1(4) . .
O13A S1A O11A 113.5(2) . .
O13A S1A O12A 112.5(2) . .
O11A S1A O12A 111.4(2) . .
O13A S1A C14A 105.7(2) . .
O11A S1A C14A 107.4(2) . .
O12A S1A C14A 105.7(2) . .
C12A C1A C26A 109.1(4) . .
C12A C1A H1AA 109.9 . .
C26A C1A H1AA 109.9 . .
C12A C1A H1AB 109.9 . .
C26A C1A H1AB 109.9 . .
H1AA C1A H1AB 108.3 . .
O2A C21A C26A 122.2(4) . .
O2A C21A C22A 115.5(4) . .
C26A C21A C22A 122.2(4) . .
C21A C22A C23A 118.6(4) . .
C21A C22A C2A 121.1(4) . .
C23A C22A C2A 120.4(4) . .
C24A C23A C22A 120.0(4) . .
C24A C23A H23A 120.0 . .
C22A C23A H23A 120.0 . .
C23A C24A C25A 120.0(4) . .
C23A C24A S2A 120.9(4) . .
C25A C24A S2A 119.1(4) . .
C24A C25A C26A 121.3(4) . .
C24A C25A H25A 119.3 . .
C26A C25A H25A 119.3 . .
C21A C26A C25A 117.6(4) . .
C21A C26A C1A 123.9(4) . .
C25A C26A C1A 118.4(4) . .
O23A S2A O21A 114.2(4) . .
O23A S2A O22A 111.1(4) . .
O21A S2A O22A 112.4(3) . .
O23A S2A C24A 106.1(2) . .
O21A S2A C24A 107.3(2) . .
O22A S2A C24A 105.0(2) . .
C36A C2A C22A 114.1(4) . .
C36A C2A H2AA 108.7 . .
C22A C2A H2AA 108.7 . .
C36A C2A H2AB 108.7 . .
C22A C2A H2AB 108.7 . .
H2AA C2A H2AB 107.6 . .
O3A C31A C36A 122.2(4) . .
O3A C31A C32A 115.6(4) . .
C36A C31A C32A 122.2(4) . .
C33A C32A C31A 118.7(4) . .
C33A C32A C3A 119.9(4) . .
C31A C32A C3A 121.3(4) . .
C32A C33A C34A 119.9(5) . .
C32A C33A H33A 120.0 . .
C34A C33A H33A 120.0 . .
C35A C34A C33A 120.5(4) . .
C35A C34A S3A 120.5(4) . .
C33A C34A S3A 119.0(4) . .
C34A C35A C36A 121.3(4) . .
C34A C35A H35A 119.4 . .
C36A C35A H35A 119.4 . .
C31A C36A C35A 117.4(4) . .
C31A C36A C2A 123.6(4) . .
C35A C36A C2A 119.0(4) . .
O31A S3A O32A 112.5(3) . .
O31A S3A O33A 113.1(3) . .
O32A S3A O33A 111.6(3) . .
O31A S3A C34A 106.0(2) . .
O32A S3A C34A 106.3(2) . .
O33A S3A C34A 106.8(2) . .
C32A C3A C46A 112.9(4) . .
C32A C3A H3AA 109.0 . .
C46A C3A H3AA 109.0 . .
C32A C3A H3AB 109.0 . .
C46A C3A H3AB 109.0 . .
H3AA C3A H3AB 107.8 . .
O4A C41A C46A 120.5(4) . .
O4A C41A C42A 116.7(4) . .
C46A C41A C42A 122.8(4) . .
C43A C42A C41A 117.6(5) . .
C43A C42A C4A 120.1(5) . .
C41A C42A C4A 122.3(5) . .
C44A C43A C42A 120.5(5) . .
C44A C43A H43A 119.8 . .
C42A C43A H43A 119.8 . .
C43A C44A C45A 121.2(5) . .
C43A C44A S4A 119.9(4) . .
C45A C44A S4A 118.9(4) . .
C44A C45A C46A 119.7(5) . .
C44A C45A H45A 120.1 . .
C46A C45A H45A 120.1 . .
C41A C46A C45A 118.2(4) . .
C41A C46A C3A 122.4(4) . .
C45A C46A C3A 119.5(4) . .
O43A S4A O42A 109.7(4) . .
O43A S4A O41A 115.6(7) . .
O42A S4A O41A 112.6(6) . .
O43A S4A C44A 104.9(4) . .
O42A S4A C44A 107.4(3) . .
O41A S4A C44A 106.2(3) . .
C42A C4A C16A 112.4(4) . .
C42A C4A H4AA 109.1 . .
C16A C4A H4AA 109.1 . .
C42A C4A H4AB 109.1 . .
C16A C4A H4AB 109.1 . .
H4AA C4A H4AB 107.9 . .
O1B C11B C12B 123.0(4) . .
O1B C11B C16B 115.6(5) . .
C12B C11B C16B 121.4(5) . .
C13B C12B C11B 118.4(4) . .
C13B C12B C1B 119.8(5) . .
C11B C12B C1B 121.8(4) . .
C14B C13B C12B 120.6(5) . .
C14B C13B H13B 119.7 . .
C12B C13B H13B 119.7 . .
C15B C14B C13B 120.8(5) . .
C15B C14B S1B 117.6(4) . .
C13B C14B S1B 121.6(5) . .
C14B C15B C16B 120.5(5) . .
C14B C15B H15B 119.8 . .
C16B C15B H15B 119.8 . .
C15B C16B C11B 118.3(5) . .
C15B C16B C4B 120.5(4) . .
C11B C16B C4B 121.2(5) . .
O12B S1B O11B 112.9(4) . .
O12B S1B O13B 112.2(4) . .
O11B S1B O13B 113.2(5) . .
O12B S1B C14B 106.3(4) . .
O11B S1B C14B 105.7(3) . .
O13B S1B C14B 105.8(3) . .
C12B C1B C26B 112.0(4) . .
C12B C1B H1BA 109.2 . .
C26B C1B H1BA 109.2 . .
C12B C1B H1BB 109.2 . .
C26B C1B H1BB 109.2 . .
H1BA C1B H1BB 107.9 . .
O2B C21B C26B 119.9(4) . .
O2B C21B C22B 118.4(4) . .
C26B C21B C22B 121.5(4) . .
C23B C22B C21B 118.5(4) . .
C23B C22B C2B 119.8(5) . .
C21B C22B C2B 121.8(5) . .
C22B C23B C24B 120.6(4) . .
C22B C23B H23B 119.7 . .
C24B C23B H23B 119.7 . .
C25B C24B C23B 120.3(4) . .
C25B C24B S2B 120.5(4) . .
C23B C24B S2B 119.2(4) . .
C24B C25B C26B 120.5(4) . .
C24B C25B H25B 119.8 . .
C26B C25B H25B 119.8 . .
C21B C26B C25B 118.5(4) . .
C21B C26B C1B 121.1(4) . .
C25B C26B C1B 120.4(4) . .
O23B S2B O22B 111.7(3) . .
O23B S2B O21B 112.0(3) . .
O22B S2B O21B 113.9(4) . .
O23B S2B C24B 105.9(2) . .
O22B S2B C24B 106.2(3) . .
O21B S2B C24B 106.5(3) . .
C36B C2B C22B 112.5(4) . .
C36B C2B H2BA 109.1 . .
C22B C2B H2BA 109.1 . .
C36B C2B H2BB 109.1 . .
C22B C2B H2BB 109.1 . .
H2BA C2B H2BB 107.8 . .
O3B C31B C32B 118.7(5) . .
O3B C31B C36B 120.8(5) . .
C32B C31B C36B 120.6(5) . .
C33B C32B C31B 119.3(5) . .
C33B C32B C3B 120.4(5) . .
C31B C32B C3B 120.2(5) . .
C34B C33B C32B 120.7(5) . .
C34B C33B H33B 119.7 . .
C32B C33B H33B 119.7 . .
C33B C34B C35B 119.8(5) . .
C33B C34B S3B 120.8(5) . .
C35B C34B S3B 119.3(5) . .
C36B C35B C34B 121.2(5) . .
C36B C35B H35B 119.4 . .
C34B C35B H35B 119.4 . .
C35B C36B C31B 118.4(5) . .
C35B C36B C2B 120.9(5) . .
C31B C36B C2B 120.7(5) . .
O33B S3B O31B 113.1(5) . .
O33B S3B O32B 110.9(5) . .
O31B S3B O32B 114.8(6) . .
O33B S3B C34B 104.9(3) . .
O31B S3B C34B 105.7(4) . .
O32B S3B C34B 106.5(4) . .
C46B C3B C32B 110.1(4) . .
C46B C3B H3BA 109.6 . .
C32B C3B H3BA 109.6 . .
C46B C3B H3BB 109.6 . .
C32B C3B H3BB 109.6 . .
H3BA C3B H3BB 108.1 . .
O4B C41B C42B 119.3(4) . .
O4B C41B C46B 119.3(5) . .
C42B C41B C46B 121.5(4) . .
C43B C42B C41B 118.5(4) . .
C43B C42B C4B 119.6(4) . .
C41B C42B C4B 121.9(4) . .
C42B C43B C44B 120.4(5) . .
C42B C43B H43B 119.8 . .
C44B C43B H43B 119.8 . .
C45B C44B C43B 120.0(4) . .
C45B C44B S4B 121.4(4) . .
C43B C44B S4B 118.6(4) . .
C44B C45B C46B 121.4(5) . .
C44B C45B H45B 119.3 . .
C46B C45B H45B 119.3 . .
C45B C46B C41B 118.1(5) . .
C45B C46B C3B 120.2(4) . .
C41B C46B C3B 121.5(4) . .
O43B S4B O42B 112.5(4) . .
O43B S4B O41B 113.1(3) . .
O42B S4B O41B 112.0(3) . .
O43B S4B C44B 107.1(3) . .
O42B S4B C44B 105.7(3) . .
O41B S4B C44B 105.8(2) . .
C42B C4B C16B 112.2(4) . .
C42B C4B H4BA 109.2 . .
C16B C4B H4BA 109.2 . .
C42B C4B H4BB 109.2 . .
C16B C4B H4BB 109.2 . .
H4BA C4B H4BB 107.9 . .
C141 P1 C121 109.5(2) . .
C141 P1 C131 108.9(2) . .
C121 P1 C131 110.3(2) . .
C141 P1 C111 108.7(2) . .
C121 P1 C111 110.1(2) . .
C131 P1 C111 109.3(2) . .
C116 C111 C112 119.4(5) . .
C116 C111 P1 119.0(4) . .
C112 C111 P1 121.5(4) . .
C113 C112 C111 120.1(5) . .
C113 C112 H112 119.9 . .
C111 C112 H112 119.9 . .
C114 C113 C112 120.1(5) . .
C114 C113 H113 120.0 . .
C112 C113 H113 120.0 . .
C115 C114 C113 120.1(5) . .
C115 C114 H114 119.9 . .
C113 C114 H114 119.9 . .
C114 C115 C116 120.5(6) . .
C114 C115 H115 119.7 . .
C116 C115 H115 119.7 . .
C115 C116 C111 119.7(5) . .
C115 C116 H116 120.2 . .
C111 C116 H116 120.2 . .
C122 C121 C126 120.0(5) . .
C122 C121 P1 119.5(4) . .
C126 C121 P1 120.4(4) . .
C123 C122 C121 119.0(5) . .
C123 C122 H122 120.5 . .
C121 C122 H122 120.5 . .
C124 C123 C122 120.8(5) . .
C124 C123 H123 119.6 . .
C122 C123 H123 119.6 . .
C123 C124 C125 121.0(5) . .
C123 C124 H124 119.5 . .
C125 C124 H124 119.5 . .
C126 C125 C124 119.2(5) . .
C126 C125 H125 120.4 . .
C124 C125 H125 120.4 . .
C125 C126 C121 120.0(5) . .
C125 C126 H126 120.0 . .
C121 C126 H126 120.0 . .
C132 C131 C136 119.8(4) . .
C132 C131 P1 117.7(4) . .
C136 C131 P1 122.5(4) . .
C131 C132 C133 119.9(5) . .
C131 C132 H132 120.0 . .
C133 C132 H132 120.0 . .
C134 C133 C132 119.9(5) . .
C134 C133 H133 120.0 . .
C132 C133 H133 120.0 . .
C133 C134 C135 120.1(4) . .
C133 C134 H134 119.9 . .
C135 C134 H134 119.9 . .
C136 C135 C134 120.7(5) . .
C136 C135 H135 119.7 . .
C134 C135 H135 119.7 . .
C135 C136 C131 119.6(5) . .
C135 C136 H136 120.2 . .
C131 C136 H136 120.2 . .
C142 C141 C146 120.0(5) . .
C142 C141 P1 121.2(4) . .
C146 C141 P1 118.6(4) . .
C143 C142 C141 119.7(5) . .
C143 C142 H142 120.1 . .
C141 C142 H142 120.1 . .
C144 C143 C142 119.9(5) . .
C144 C143 H143 120.0 . .
C142 C143 H143 120.0 . .
C143 C144 C145 120.5(5) . .
C143 C144 H144 119.7 . .
C145 C144 H144 119.7 . .
C146 C145 C144 119.7(5) . .
C146 C145 H145 120.2 . .
C144 C145 H145 120.2 . .
C145 C146 C141 120.1(5) . .
C145 C146 H146 119.9 . .
C141 C146 H146 119.9 . .
C241 P2 C221 108.1(2) . .
C241 P2 C231 108.5(2) . .
C221 P2 C231 112.1(2) . .
C241 P2 C211 110.2(2) . .
C221 P2 C211 109.3(2) . .
C231 P2 C211 108.6(2) . .
C216 C211 C212 119.7(4) . .
C216 C211 P2 119.4(3) . .
C212 C211 P2 120.9(3) . .
C213 C212 C211 119.5(4) . .
C213 C212 H212 120.2 . .
C211 C212 H212 120.2 . .
C214 C213 C212 120.3(5) . .
C214 C213 H213 119.8 . .
C212 C213 H213 119.8 . .
C215 C214 C213 120.2(4) . .
C215 C214 H214 119.9 . .
C213 C214 H214 119.9 . .
C214 C215 C216 120.4(5) . .
C214 C215 H215 119.8 . .
C216 C215 H215 119.8 . .
C215 C216 C211 119.8(5) . .
C215 C216 H216 120.1 . .
C211 C216 H216 120.1 . .
C222 C221 C226 119.7(4) . .
C222 C221 P2 120.7(3) . .
C226 C221 P2 119.6(3) . .
C223 C222 C221 119.4(5) . .
C223 C222 H222 120.3 . .
C221 C222 H222 120.3 . .
C224 C223 C222 120.6(5) . .
C224 C223 H223 119.7 . .
C222 C223 H223 119.7 . .
C223 C224 C225 120.1(5) . .
C223 C224 H224 120.0 . .
C225 C224 H224 120.0 . .
C226 C225 C224 120.6(5) . .
C226 C225 H225 119.7 . .
C224 C225 H225 119.7 . .
C225 C226 C221 119.6(4) . .
C225 C226 H226 120.2 . .
C221 C226 H226 120.2 . .
C236 C231 C232 120.5(4) . .
C236 C231 P2 123.1(4) . .
C232 C231 P2 116.3(3) . .
C233 C232 C231 118.7(5) . .
C233 C232 H232 120.6 . .
C231 C232 H232 120.6 . .
C234 C233 C232 120.7(5) . .
C234 C233 H233 119.7 . .
C232 C233 H233 119.7 . .
C233 C234 C235 120.2(5) . .
C233 C234 H234 119.9 . .
C235 C234 H234 119.9 . .
C234 C235 C236 120.4(5) . .
C234 C235 H235 119.8 . .
C236 C235 H235 119.8 . .
C231 C236 C235 119.4(5) . .
C231 C236 H236 120.3 . .
C235 C236 H236 120.3 . .
C242 C241 C246 120.0(4) . .
C242 C241 P2 121.8(3) . .
C246 C241 P2 118.0(3) . .
C241 C242 C243 119.8(4) . .
C241 C242 H242 120.1 . .
C243 C242 H242 120.1 . .
C244 C243 C242 120.2(5) . .
C244 C243 H243 119.9 . .
C242 C243 H243 119.9 . .
C243 C244 C245 119.6(5) . .
C243 C244 H244 120.2 . .
C245 C244 H244 120.2 . .
C246 C245 C244 120.9(5) . .
C246 C245 H245 119.6 . .
C244 C245 H245 119.6 . .
C245 C246 C241 119.5(4) . .
C245 C246 H246 120.3 . .
C241 C246 H246 120.3 . .
C331 P3 C311 109.4(2) . .
C331 P3 C341 110.5(2) . .
C311 P3 C341 108.2(2) . .
C331 P3 C321 107.7(2) . .
C311 P3 C321 110.7(2) . .
C341 P3 C321 110.3(2) . .
C312 C311 C316 119.6(5) . .
C312 C311 P3 121.2(4) . .
C316 C311 P3 119.1(4) . .
C311 C312 C313 119.9(5) . .
C311 C312 H312 120.1 . .
C313 C312 H312 120.1 . .
C312 C313 C314 120.0(5) . .
C312 C313 H313 120.0 . .
C314 C313 H313 120.0 . .
C315 C314 C313 120.1(5) . .
C315 C314 H314 119.9 . .
C313 C314 H314 119.9 . .
C314 C315 C316 120.1(5) . .
C314 C315 H315 119.9 . .
C316 C315 H315 119.9 . .
C315 C316 C311 120.2(5) . .
C315 C316 H316 119.9 . .
C311 C316 H316 119.9 . .
C326 C321 C322 120.9(4) . .
C326 C321 P3 121.0(4) . .
C322 C321 P3 118.1(3) . .
C323 C322 C321 119.5(5) . .
C323 C322 H322 120.2 . .
C321 C322 H322 120.2 . .
C324 C323 C322 119.5(5) . .
C324 C323 H323 120.3 . .
C322 C323 H323 120.3 . .
C325 C324 C323 120.9(5) . .
C325 C324 H324 119.5 . .
C323 C324 H324 119.5 . .
C324 C325 C326 120.2(5) . .
C324 C325 H325 119.9 . .
C326 C325 H325 119.9 . .
C321 C326 C325 119.0(5) . .
C321 C326 H326 120.5 . .
C325 C326 H326 120.5 . .
C332 C331 C336 119.9(4) . .
C332 C331 P3 121.2(4) . .
C336 C331 P3 118.9(4) . .
C333 C332 C331 119.7(4) . .
C333 C332 H332 120.2 . .
C331 C332 H332 120.2 . .
C334 C333 C332 120.2(4) . .
C334 C333 H333 119.9 . .
C332 C333 H333 119.9 . .
C333 C334 C335 120.7(5) . .
C333 C334 H334 119.6 . .
C335 C334 H334 119.6 . .
C334 C335 C336 120.4(5) . .
C334 C335 H335 119.8 . .
C336 C335 H335 119.8 . .
C335 C336 C331 119.2(5) . .
C335 C336 H336 120.4 . .
C331 C336 H336 120.4 . .
C346 C341 C342 120.1(4) . .
C346 C341 P3 121.1(4) . .
C342 C341 P3 118.8(4) . .
C341 C342 C343 120.2(5) . .
C341 C342 H342 119.9 . .
C343 C342 H342 119.9 . .
C344 C343 C342 119.5(5) . .
C344 C343 H343 120.2 . .
C342 C343 H343 120.2 . .
C345 C344 C343 120.7(5) . .
C345 C344 H344 119.6 . .
C343 C344 H344 119.6 . .
C344 C345 C346 120.1(5) . .
C344 C345 H345 120.0 . .
C346 C345 H345 120.0 . .
C341 C346 C345 119.3(5) . .
C341 C346 H346 120.3 . .
C345 C346 H346 120.3 . .
C2 C1 C6 118.6(6) . .
C2 C1 C7 120.3(5) . .
C6 C1 C7 121.0(5) . .
C1 C2 C6 121.2(5) . 2_665
C1 C2 H2 119.4 . .
C6 C2 H2 119.4 2_665 .
C2 C6 C1 120.2(5) 2_665 .
C2 C6 H6 119.9 2_665 .
C1 C6 H6 119.9 . .
N8 C7 C1 109.7(5) . .
N8 C7 H7A 109.7 . .
C1 C7 H7A 109.7 . .
N8 C7 H7B 109.7 . .
C1 C7 H7B 109.7 . .
H7A C7 H7B 108.2 . .
C12 N8 C9 109.3(5) . .
C12 N8 C7 124.2(5) . .
C9 N8 C7 125.5(5) . .
C12 N9 C10 108.9(5) . .
C12 N9 C13 126.6(5) . .
C10 N9 C13 124.5(5) . .
C10 C9 N8 107.0(5) . .
C10 C9 H9 126.5 . .
N8 C9 H9 126.5 . .
C9 C10 N9 106.7(5) . .
C9 C10 H10 126.6 . .
N9 C10 H10 126.6 . .
N9 C12 N8 108.0(5) . .
N9 C12 H12 126.0 . .
N8 C12 H12 126.0 . .
N9 C13 C14 113.3(5) . .
N9 C13 H13C 108.9 . .
C14 C13 H13C 108.9 . .
N9 C13 H13D 108.9 . .
C14 C13 H13D 108.9 . .
H13C C13 H13D 107.7 . .
C13 C14 C15 111.7(5) . .
C13 C14 H14A 109.3 . .
C15 C14 H14A 109.3 . .
C13 C14 H14B 109.3 . .
C15 C14 H14B 109.3 . .
H14A C14 H14B 108.0 . .
C14 C15 C16 113.5(5) . .
C14 C15 H15C 108.9 . .
C16 C15 H15C 108.9 . .
C14 C15 H15D 108.9 . .
C16 C15 H15D 108.9 . .
H15C C15 H15D 107.7 . .
C15 C16 H16A 109.5 . .
C15 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C15 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C5 C3 C4 122.2(7) 2_756 .
C5 C3 H3 118.9 2_756 .
C4 C3 H3 118.9 . .
C3 C4 C5 116.9(6) . .
C3 C4 C17 122.3(7) . .
C5 C4 C17 120.8(7) . .
C3 C5 C4 120.9(7) 2_756 .
C3 C5 H5 119.6 2_756 .
C4 C5 H5 119.6 . .
N18 C17 C4 122.3(7) . .
N18 C17 H17A 106.8 . .
C4 C17 H17A 106.8 . .
N18 C17 H17B 106.8 . .
C4 C17 H17B 106.8 . .
H17A C17 H17B 106.6 . .
C19 N18 C22 106.3(6) . .
C19 N18 C17 127.1(7) . .
C22 N18 C17 126.6(7) . .
N20 C19 N18 110.5(6) . .
N20 C19 H19 124.7 . .
N18 C19 H19 124.7 . .
C19 N20 C21 106.3(6) . .
C19 N20 C23 128.4(7) . .
C21 N20 C23 125.2(7) . .
C22 C21 N20 108.6(6) . .
C22 C21 H21 125.7 . .
N20 C21 H21 125.7 . .
C21 C22 N18 108.3(6) . .
C21 C22 H22 125.9 . .
N18 C22 H22 125.9 . .
N20 C23 C24 118.7(15) . .
N20 C23 H23C 107.6 . .
C24 C23 H23C 107.6 . .
N20 C23 H23D 107.6 . .
C24 C23 H23D 107.6 . .
H23C C23 H23D 107.1 . .
C25 C24 C23 106.2(17) . .
C25 C24 H24A 110.5 . .
C23 C24 H24A 110.5 . .
C25 C24 H24B 110.5 . .
C23 C24 H24B 110.5 . .
H24A C24 H24B 108.7 . .
C26 C25 C24 108.5(18) . .
C26 C25 H25C 110.0 . .
C24 C25 H25C 110.0 . .
C26 C25 H25D 110.0 . .
C24 C25 H25D 110.0 . .
H25C C25 H25D 108.4 . .
C25 C26 H26A 109.5 . .
C25 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C25 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Gd1 O06' 2.317(14) .
Gd1 O06W 2.321(14) .
Gd1 O07W 2.348(10) .
Gd1 O05' 2.355(9) .
Gd1 O07' 2.369(10) .
Gd1 O08' 2.372(8) .
Gd1 O05W 2.392(9) .
Gd1 O01W 2.402(8) .
Gd1 O04W 2.430(3) .
Gd1 O08W 2.434(8) .
Gd1 O02W 2.453(7) .
Gd1 O03W 2.490(8) .
O1A C11A 1.364(5) .
C11A C16A 1.399(6) .
C11A C12A 1.403(6) .
C12A C13A 1.395(6) .
C12A C1A 1.516(6) .
C13A C14A 1.383(6) .
C13A H13A 0.9500 .
C14A C15A 1.385(6) .
C14A S1A 1.768(5) .
C15A C16A 1.402(6) .
C15A H15A 0.9500 .
C16A C4A 1.529(7) .
S1A O13A 1.451(4) .
S1A O11A 1.454(4) .
S1A O12A 1.467(4) .
C1A C26A 1.525(6) .
C1A H1AA 0.9900 .
C1A H1AB 0.9900 .
O2A C21A 1.384(6) .
C21A C26A 1.392(6) .
C21A C22A 1.397(6) .
C22A C23A 1.404(7) .
C22A C2A 1.518(6) .
C23A C24A 1.389(6) .
C23A H23A 0.9500 .
C24A C25A 1.391(6) .
C24A S2A 1.765(5) .
C25A C26A 1.398(6) .
C25A H25A 0.9500 .
S2A O23A 1.430(4) .
S2A O21A 1.431(4) .
S2A O22A 1.456(4) .
C2A C36A 1.514(7) .
C2A H2AA 0.9900 .
C2A H2AB 0.9900 .
O3A C31A 1.373(6) .
C31A C36A 1.398(7) .
C31A C32A 1.406(7) .
C32A C33A 1.390(7) .
C32A C3A 1.515(6) .
C33A C34A 1.403(7) .
C33A H33A 0.9500 .
C34A C35A 1.378(7) .
C34A S3A 1.761(5) .
C35A C36A 1.406(7) .
C35A H35A 0.9500 .
S3A O31A 1.443(5) .
S3A O32A 1.456(4) .
S3A O33A 1.462(4) .
C3A C46A 1.521(6) .
C3A H3AA 0.9900 .
C3A H3AB 0.9900 .
O4A C41A 1.380(6) .
C41A C46A 1.387(7) .
C41A C42A 1.404(6) .
C42A C43A 1.387(7) .
C42A C4A 1.523(7) .
C43A C44A 1.383(8) .
C43A H43A 0.9500 .
C44A C45A 1.391(7) .
C44A S4A 1.758(6) .
C45A C46A 1.394(7) .
C45A H45A 0.9500 .
S4A O43A 1.399(9) .
S4A O42A 1.418(7) .
S4A O41A 1.422(8) .
C4A H4AA 0.9900 .
C4A H4AB 0.9900 .
O1B C11B 1.362(6) .
C11B C12B 1.397(7) .
C11B C16B 1.406(6) .
C12B C13B 1.389(7) .
C12B C1B 1.522(6) .
C13B C14B 1.379(7) .
C13B H13B 0.9500 .
C14B C15B 1.377(8) .
C14B S1B 1.765(6) .
C15B C16B 1.389(8) .
C15B H15B 0.9500 .
C16B C4B 1.519(8) .
S1B O12B 1.452(7) .
S1B O11B 1.460(6) .
S1B O13B 1.461(6) .
C1B C26B 1.523(7) .
C1B H1BA 0.9900 .
C1B H1BB 0.9900 .
O2B C21B 1.390(6) .
C21B C26B 1.396(6) .
C21B C22B 1.403(7) .
C22B C23B 1.386(7) .
C22B C2B 1.523(7) .
C23B C24B 1.393(7) .
C23B H23B 0.9500 .
C24B C25B 1.383(7) .
C24B S2B 1.767(5) .
C25B C26B 1.398(7) .
C25B H25B 0.9500 .
S2B O23B 1.451(4) .
S2B O22B 1.452(5) .
S2B O21B 1.462(6) .
C2B C36B 1.518(7) .
C2B H2BA 0.9900 .
C2B H2BB 0.9900 .
O3B C31B 1.353(6) .
C31B C32B 1.400(7) .
C31B C36B 1.414(7) .
C32B C33B 1.387(8) .
C32B C3B 1.517(7) .
C33B C34B 1.384(8) .
C33B H33B 0.9500 .
C34B C35B 1.393(8) .
C34B S3B 1.781(6) .
C35B C36B 1.384(8) .
C35B H35B 0.9500 .
S3B O33B 1.433(7) .
S3B O31B 1.437(7) .
S3B O32B 1.443(7) .
C3B C46B 1.514(7) .
C3B H3BA 0.9900 .
C3B H3BB 0.9900 .
O4B C41B 1.379(6) .
C41B C42B 1.397(7) .
C41B C46B 1.404(7) .
C42B C43B 1.394(7) .
C42B C4B 1.511(7) .
C43B C44B 1.398(7) .
C43B H43B 0.9500 .
C44B C45B 1.373(7) .
C44B S4B 1.768(5) .
C45B C46B 1.388(7) .
C45B H45B 0.9500 .
S4B O43B 1.423(5) .
S4B O42B 1.457(5) .
S4B O41B 1.461(4) .
C4B H4BA 0.9900 .
C4B H4BB 0.9900 .
P1 C141 1.783(5) .
P1 C121 1.785(5) .
P1 C131 1.802(5) .
P1 C111 1.803(5) .
C111 C116 1.399(7) .
C111 C112 1.399(7) .
C112 C113 1.387(7) .
C112 H112 0.9500 .
C113 C114 1.384(9) .
C113 H113 0.9500 .
C114 C115 1.382(9) .
C114 H114 0.9500 .
C115 C116 1.387(7) .
C115 H115 0.9500 .
C116 H116 0.9500 .
C121 C122 1.406(7) .
C121 C126 1.409(7) .
C122 C123 1.392(8) .
C122 H122 0.9500 .
C123 C124 1.364(9) .
C123 H123 0.9500 .
C124 C125 1.407(8) .
C124 H124 0.9500 .
C125 C126 1.382(7) .
C125 H125 0.9500 .
C126 H126 0.9500 .
C131 C132 1.399(7) .
C131 C136 1.398(7) .
C132 C133 1.400(7) .
C132 H132 0.9500 .
C133 C134 1.376(8) .
C133 H133 0.9500 .
C134 C135 1.396(8) .
C134 H134 0.9500 .
C135 C136 1.381(7) .
C135 H135 0.9500 .
C136 H136 0.9500 .
C141 C142 1.392(7) .
C141 C146 1.402(7) .
C142 C143 1.391(8) .
C142 H142 0.9500 .
C143 C144 1.388(8) .
C143 H143 0.9500 .
C144 C145 1.395(9) .
C144 H144 0.9500 .
C145 C146 1.379(8) .
C145 H145 0.9500 .
C146 H146 0.9500 .
P2 C241 1.786(4) .
P2 C221 1.792(4) .
P2 C231 1.795(4) .
P2 C211 1.797(4) .
C211 C216 1.397(6) .
C211 C212 1.407(6) .
C212 C213 1.390(7) .
C212 H212 0.9500 .
C213 C214 1.386(8) .
C213 H213 0.9500 .
C214 C215 1.385(8) .
C214 H214 0.9500 .
C215 C216 1.387(7) .
C215 H215 0.9500 .
C216 H216 0.9500 .
C221 C222 1.401(6) .
C221 C226 1.403(6) .
C222 C223 1.393(7) .
C222 H222 0.9500 .
C223 C224 1.376(8) .
C223 H223 0.9500 .
C224 C225 1.386(8) .
C224 H224 0.9500 .
C225 C226 1.386(7) .
C225 H225 0.9500 .
C226 H226 0.9500 .
C231 C236 1.388(6) .
C231 C232 1.408(6) .
C232 C233 1.397(7) .
C232 H232 0.9500 .
C233 C234 1.379(9) .
C233 H233 0.9500 .
C234 C235 1.386(8) .
C234 H234 0.9500 .
C235 C236 1.394(7) .
C235 H235 0.9500 .
C236 H236 0.9500 .
C241 C242 1.382(6) .
C241 C246 1.408(6) .
C242 C243 1.394(7) .
C242 H242 0.9500 .
C243 C244 1.387(8) .
C243 H243 0.9500 .
C244 C245 1.390(8) .
C244 H244 0.9500 .
C245 C246 1.375(7) .
C245 H245 0.9500 .
C246 H246 0.9500 .
P3 C331 1.785(5) .
P3 C311 1.787(5) .
P3 C341 1.793(5) .
P3 C321 1.796(5) .
C311 C312 1.388(7) .
C311 C316 1.398(6) .
C312 C313 1.393(8) .
C312 H312 0.9500 .
C313 C314 1.394(9) .
C313 H313 0.9500 .
C314 C315 1.376(9) .
C314 H314 0.9500 .
C315 C316 1.389(7) .
C315 H315 0.9500 .
C316 H316 0.9500 .
C321 C326 1.387(6) .
C321 C322 1.394(6) .
C322 C323 1.393(7) .
C322 H322 0.9500 .
C323 C324 1.387(8) .
C323 H323 0.9500 .
C324 C325 1.375(8) .
C324 H324 0.9500 .
C325 C326 1.398(7) .
C325 H325 0.9500 .
C326 H326 0.9500 .
C331 C332 1.404(6) .
C331 C336 1.410(7) .
C332 C333 1.387(6) .
C332 H332 0.9500 .
C333 C334 1.382(7) .
C333 H333 0.9500 .
C334 C335 1.385(8) .
C334 H334 0.9500 .
C335 C336 1.388(7) .
C335 H335 0.9500 .
C336 H336 0.9500 .
C341 C346 1.388(7) .
C341 C342 1.390(7) .
C342 C343 1.399(7) .
C342 H342 0.9500 .
C343 C344 1.381(9) .
C343 H343 0.9500 .
C344 C345 1.379(8) .
C344 H344 0.9500 .
C345 C346 1.408(7) .
C345 H345 0.9500 .
C346 H346 0.9500 .
C1 C2 1.381(8) .
C1 C6 1.404(7) .
C1 C7 1.502(9) .
C2 C6 1.389(9) 2_665
C2 H2 0.9500 .
C6 C2 1.389(9) 2_665
C6 H6 0.9500 .
C7 N8 1.484(7) .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
N8 C12 1.337(7) .
N8 C9 1.372(7) .
N9 C12 1.328(7) .
N9 C10 1.388(8) .
N9 C13 1.473(7) .
C9 C10 1.356(9) .
C9 H9 0.9500 .
C10 H10 0.9500 .
C12 H12 0.9500 .
C13 C14 1.513(9) .
C13 H13C 0.9900 .
C13 H13D 0.9900 .
C14 C15 1.524(8) .
C14 H14A 0.9900 .
C14 H14B 0.9900 .
C15 C16 1.523(9) .
C15 H15C 0.9900 .
C15 H15D 0.9900 .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C3 C5 1.391(7) 2_756
C3 C4 1.416(9) .
C3 H3 0.9500 .
C4 C5 1.435(10) .
C4 C17 1.481(9) .
C5 C3 1.391(7) 2_756
C5 H5 0.9500 .
C17 N18 1.430(9) .
C17 H17A 0.9900 .
C17 H17B 0.9900 .
N18 C19 1.363(8) .
N18 C22 1.383(8) .
C19 N20 1.349(8) .
C19 H19 0.9500 .
N20 C21 1.387(8) .
N20 C23 1.496(10) .
C21 C22 1.353(8) .
C21 H21 0.9500 .
C22 H22 0.9500 .
C23 C24 1.521(10) .
C23 H23C 0.9900 .
C23 H23D 0.9900 .
C24 C25 1.493(10) .
C24 H24A 0.9900 .
C24 H24B 0.9900 .
C25 C26 1.491(10) .
C25 H25C 0.9900 .
C25 H25D 0.9900 .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 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
O1A C11A C12A C13A 176.0(4) . .
C16A C11A C12A C13A -2.6(7) . .
O1A C11A C12A C1A -8.9(6) . .
C16A C11A C12A C1A 172.5(4) . .
C11A C12A C13A C14A 1.2(7) . .
C1A C12A C13A C14A -173.9(4) . .
C12A C13A C14A C15A 1.3(7) . .
C12A C13A C14A S1A -179.6(3) . .
C13A C14A C15A C16A -2.6(7) . .
S1A C14A C15A C16A 178.4(4) . .
O1A C11A C16A C15A -177.1(4) . .
C12A C11A C16A C15A 1.3(7) . .
O1A C11A C16A C4A 3.8(7) . .
C12A C11A C16A C4A -177.7(4) . .
C14A C15A C16A C11A 1.3(7) . .
C14A C15A C16A C4A -179.6(4) . .
C13A C14A S1A O13A 47.1(4) . .
C15A C14A S1A O13A -133.8(4) . .
C13A C14A S1A O11A 168.5(4) . .
C15A C14A S1A O11A -12.4(5) . .
C13A C14A S1A O12A -72.4(4) . .
C15A C14A S1A O12A 106.7(4) . .
C13A C12A C1A C26A 84.7(5) . .
C11A C12A C1A C26A -90.3(5) . .
O2A C21A C22A C23A 178.0(4) . .
C26A C21A C22A C23A -4.0(7) . .
O2A C21A C22A C2A -0.7(6) . .
C26A C21A C22A C2A 177.3(4) . .
C21A C22A C23A C24A 0.6(7) . .
C2A C22A C23A C24A 179.3(4) . .
C22A C23A C24A C25A 2.0(7) . .
C22A C23A C24A S2A -176.7(3) . .
C23A C24A C25A C26A -1.4(7) . .
S2A C24A C25A C26A 177.4(3) . .
O2A C21A C26A C25A -177.5(4) . .
C22A C21A C26A C25A 4.6(7) . .
O2A C21A C26A C1A 5.4(7) . .
C22A C21A C26A C1A -172.5(4) . .
C24A C25A C26A C21A -1.9(7) . .
C24A C25A C26A C1A 175.4(4) . .
C12A C1A C26A C21A 99.4(5) . .
C12A C1A C26A C25A -77.7(5) . .
C23A C24A S2A O23A -127.1(5) . .
C25A C24A S2A O23A 54.2(5) . .
C23A C24A S2A O21A -4.6(5) . .
C25A C24A S2A O21A 176.6(4) . .
C23A C24A S2A O22A 115.2(4) . .
C25A C24A S2A O22A -63.6(5) . .
C21A C22A C2A C36A -93.6(5) . .
C23A C22A C2A C36A 87.7(5) . .
O3A C31A C32A C33A 176.0(4) . .
C36A C31A C32A C33A -2.3(7) . .
O3A C31A C32A C3A -6.3(6) . .
C36A C31A C32A C3A 175.5(4) . .
C31A C32A C33A C34A 1.4(7) . .
C3A C32A C33A C34A -176.4(4) . .
C32A C33A C34A C35A 0.8(7) . .
C32A C33A C34A S3A -178.0(4) . .
C33A C34A C35A C36A -2.1(7) . .
S3A C34A C35A C36A 176.6(4) . .
O3A C31A C36A C35A -177.1(4) . .
C32A C31A C36A C35A 1.0(6) . .
O3A C31A C36A C2A 3.3(7) . .
C32A C31A C36A C2A -178.6(4) . .
C34A C35A C36A C31A 1.2(7) . .
C34A C35A C36A C2A -179.2(4) . .
C22A C2A C36A C31A 77.2(6) . .
C22A C2A C36A C35A -102.3(5) . .
C35A C34A S3A O31A -13.8(5) . .
C33A C34A S3A O31A 165.0(4) . .
C35A C34A S3A O32A 106.1(4) . .
C33A C34A S3A O32A -75.1(4) . .
C35A C34A S3A O33A -134.7(4) . .
C33A C34A S3A O33A 44.1(5) . .
C33A C32A C3A C46A 95.5(5) . .
C31A C32A C3A C46A -82.2(5) . .
O4A C41A C42A C43A 177.7(4) . .
C46A C41A C42A C43A -1.4(7) . .
O4A C41A C42A C4A -2.7(6) . .
C46A C41A C42A C4A 178.3(4) . .
C41A C42A C43A C44A 1.1(7) . .
C4A C42A C43A C44A -178.5(5) . .
C42A C43A C44A C45A -0.5(8) . .
C42A C43A C44A S4A 179.4(4) . .
C43A C44A C45A C46A 0.1(8) . .
S4A C44A C45A C46A -179.9(4) . .
O4A C41A C46A C45A -178.0(4) . .
C42A C41A C46A C45A 0.9(7) . .
O4A C41A C46A C3A 2.4(7) . .
C42A C41A C46A C3A -178.7(4) . .
C44A C45A C46A C41A -0.3(7) . .
C44A C45A C46A C3A 179.3(5) . .
C32A C3A C46A C41A 94.7(5) . .
C32A C3A C46A C45A -84.9(5) . .
C43A C44A S4A O43A 87.2(6) . .
C45A C44A S4A O43A -92.8(6) . .
C43A C44A S4A O42A -29.4(6) . .
C45A C44A S4A O42A 150.6(5) . .
C43A C44A S4A O41A -150.0(7) . .
C45A C44A S4A O41A 30.0(8) . .
C43A C42A C4A C16A 92.2(6) . .
C41A C42A C4A C16A -87.4(6) . .
C11A C16A C4A C42A 87.9(6) . .
C15A C16A C4A C42A -91.2(5) . .
O1B C11B C12B C13B 177.7(4) . .
C16B C11B C12B C13B -0.8(7) . .
O1B C11B C12B C1B -4.7(7) . .
C16B C11B C12B C1B 176.8(4) . .
C11B C12B C13B C14B -1.3(7) . .
C1B C12B C13B C14B -179.0(5) . .
C12B C13B C14B C15B 3.1(9) . .
C12B C13B C14B S1B -179.0(4) . .
C13B C14B C15B C16B -2.8(9) . .
S1B C14B C15B C16B 179.2(4) . .
C14B C15B C16B C11B 0.7(8) . .
C14B C15B C16B C4B 179.7(5) . .
O1B C11B C16B C15B -177.5(4) . .
C12B C11B C16B C15B 1.1(7) . .
O1B C11B C16B C4B 3.6(6) . .
C12B C11B C16B C4B -177.8(4) . .
C15B C14B S1B O12B -53.9(5) . .
C13B C14B S1B O12B 128.1(5) . .
C15B C14B S1B O11B -174.2(5) . .
C13B C14B S1B O11B 7.9(7) . .
C15B C14B S1B O13B 65.5(6) . .
C13B C14B S1B O13B -112.4(6) . .
C13B C12B C1B C26B 98.6(5) . .
C11B C12B C1B C26B -79.0(6) . .
O2B C21B C22B C23B -179.0(4) . .
C26B C21B C22B C23B -4.2(7) . .
O2B C21B C22B C2B 1.0(7) . .
C26B C21B C22B C2B 175.8(4) . .
C21B C22B C23B C24B 1.7(7) . .
C2B C22B C23B C24B -178.3(4) . .
C22B C23B C24B C25B 1.1(7) . .
C22B C23B C24B S2B -177.1(4) . .
C23B C24B C25B C26B -1.5(7) . .
S2B C24B C25B C26B 176.6(3) . .
O2B C21B C26B C25B 178.5(4) . .
C22B C21B C26B C25B 3.8(7) . .
O2B C21B C26B C1B -0.5(6) . .
C22B C21B C26B C1B -175.3(4) . .
C24B C25B C26B C21B -0.9(7) . .
C24B C25B C26B C1B 178.2(4) . .
C12B C1B C26B C21B 95.1(5) . .
C12B C1B C26B C25B -83.9(6) . .
C25B C24B S2B O23B -110.8(4) . .
C23B C24B S2B O23B 67.4(4) . .
C25B C24B S2B O22B 130.4(5) . .
C23B C24B S2B O22B -51.5(5) . .
C25B C24B S2B O21B 8.6(5) . .
C23B C24B S2B O21B -173.2(4) . .
C23B C22B C2B C36B 80.9(6) . .
C21B C22B C2B C36B -99.1(6) . .
O3B C31B C32B C33B -179.6(4) . .
C36B C31B C32B C33B 0.7(7) . .
O3B C31B C32B C3B -3.0(7) . .
C36B C31B C32B C3B 177.3(4) . .
C31B C32B C33B C34B 0.4(8) . .
C3B C32B C33B C34B -176.2(5) . .
C32B C33B C34B C35B -0.3(9) . .
C32B C33B C34B S3B -178.8(4) . .
C33B C34B C35B C36B -0.9(9) . .
S3B C34B C35B C36B 177.6(4) . .
C34B C35B C36B C31B 2.0(8) . .
C34B C35B C36B C2B -178.9(5) . .
O3B C31B C36B C35B 178.4(4) . .
C32B C31B C36B C35B -1.9(7) . .
O3B C31B C36B C2B -0.7(7) . .
C32B C31B C36B C2B 179.0(4) . .
C22B C2B C36B C35B -95.2(6) . .
C22B C2B C36B C31B 83.9(6) . .
C33B C34B S3B O33B -145.8(6) . .
C35B C34B S3B O33B 35.7(6) . .
C33B C34B S3B O31B -26.0(7) . .
C35B C34B S3B O31B 155.5(7) . .
C33B C34B S3B O32B 96.5(6) . .
C35B C34B S3B O32B -82.0(6) . .
C33B C32B C3B C46B 97.5(5) . .
C31B C32B C3B C46B -79.1(5) . .
O4B C41B C42B C43B 176.9(4) . .
C46B C41B C42B C43B -2.5(7) . .
O4B C41B C42B C4B -5.4(7) . .
C46B C41B C42B C4B 175.2(4) . .
C41B C42B C43B C44B -0.4(7) . .
C4B C42B C43B C44B -178.2(5) . .
C42B C43B C44B C45B 2.9(8) . .
C42B C43B C44B S4B -178.7(4) . .
C43B C44B C45B C46B -2.6(8) . .
S4B C44B C45B C46B 179.0(4) . .
C44B C45B C46B C41B -0.2(7) . .
C44B C45B C46B C3B 175.5(4) . .
O4B C41B C46B C45B -176.5(4) . .
C42B C41B C46B C45B 2.8(7) . .
O4B C41B C46B C3B 7.8(7) . .
C42B C41B C46B C3B -172.9(4) . .
C32B C3B C46B C45B -75.1(6) . .
C32B C3B C46B C41B 100.4(5) . .
C45B C44B S4B O43B -113.5(5) . .
C43B C44B S4B O43B 68.2(5) . .
C45B C44B S4B O42B 126.3(5) . .
C43B C44B S4B O42B -52.0(5) . .
C45B C44B S4B O41B 7.4(5) . .
C43B C44B S4B O41B -171.0(4) . .
C43B C42B C4B C16B 74.1(6) . .
C41B C42B C4B C16B -103.6(5) . .
C15B C16B C4B C42B -97.5(5) . .
C11B C16B C4B C42B 81.4(6) . .
C141 P1 C111 C116 42.2(4) . .
C121 P1 C111 C116 162.2(4) . .
C131 P1 C111 C116 -76.5(4) . .
C141 P1 C111 C112 -140.4(4) . .
C121 P1 C111 C112 -20.4(5) . .
C131 P1 C111 C112 100.9(4) . .
C116 C111 C112 C113 0.6(7) . .
P1 C111 C112 C113 -176.9(4) . .
C111 C112 C113 C114 1.0(8) . .
C112 C113 C114 C115 -2.2(9) . .
C113 C114 C115 C116 1.9(9) . .
C114 C115 C116 C111 -0.3(8) . .
C112 C111 C116 C115 -0.9(7) . .
P1 C111 C116 C115 176.6(4) . .
C141 P1 C121 C122 9.1(5) . .
C131 P1 C121 C122 128.9(4) . .
C111 P1 C121 C122 -110.4(4) . .
C141 P1 C121 C126 -174.8(4) . .
C131 P1 C121 C126 -55.0(5) . .
C111 P1 C121 C126 65.7(5) . .
C126 C121 C122 C123 -0.4(8) . .
P1 C121 C122 C123 175.8(4) . .
C121 C122 C123 C124 -0.2(9) . .
C122 C123 C124 C125 0.8(9) . .
C123 C124 C125 C126 -0.9(9) . .
C124 C125 C126 C121 0.4(8) . .
C122 C121 C126 C125 0.3(8) . .
P1 C121 C126 C125 -175.8(4) . .
C141 P1 C131 C132 -65.9(4) . .
C121 P1 C131 C132 173.9(4) . .
C111 P1 C131 C132 52.7(4) . .
C141 P1 C131 C136 114.5(4) . .
C121 P1 C131 C136 -5.7(5) . .
C111 P1 C131 C136 -126.9(4) . .
C136 C131 C132 C133 0.7(7) . .
P1 C131 C132 C133 -178.9(4) . .
C131 C132 C133 C134 -0.6(8) . .
C132 C133 C134 C135 -0.1(8) . .
C133 C134 C135 C136 0.8(8) . .
C134 C135 C136 C131 -0.7(8) . .
C132 C131 C136 C135 -0.1(7) . .
P1 C131 C136 C135 179.6(4) . .
C121 P1 C141 C142 -91.3(5) . .
C131 P1 C141 C142 148.0(4) . .
C111 P1 C141 C142 29.0(5) . .
C121 P1 C141 C146 83.5(4) . .
C131 P1 C141 C146 -37.2(4) . .
C111 P1 C141 C146 -156.2(4) . .
C146 C141 C142 C143 1.5(8) . .
P1 C141 C142 C143 176.2(5) . .
C141 C142 C143 C144 0.5(9) . .
C142 C143 C144 C145 -1.8(9) . .
C143 C144 C145 C146 1.1(8) . .
C144 C145 C146 C141 0.9(8) . .
C142 C141 C146 C145 -2.2(8) . .
P1 C141 C146 C145 -177.0(4) . .
C241 P2 C211 C216 59.9(4) . .
C221 P2 C211 C216 178.6(4) . .
C231 P2 C211 C216 -58.8(4) . .
C241 P2 C211 C212 -121.2(4) . .
C221 P2 C211 C212 -2.5(4) . .
C231 P2 C211 C212 120.1(4) . .
C216 C211 C212 C213 2.1(7) . .
P2 C211 C212 C213 -176.8(4) . .
C211 C212 C213 C214 -0.1(8) . .
C212 C213 C214 C215 -1.3(8) . .
C213 C214 C215 C216 0.6(8) . .
C214 C215 C216 C211 1.5(8) . .
C212 C211 C216 C215 -2.8(7) . .
P2 C211 C216 C215 176.1(4) . .
C241 P2 C221 C222 -172.5(4) . .
C231 P2 C221 C222 -52.9(4) . .
C211 P2 C221 C222 67.6(4) . .
C241 P2 C221 C226 9.1(4) . .
C231 P2 C221 C226 128.7(4) . .
C211 P2 C221 C226 -110.8(4) . .
C226 C221 C222 C223 -0.2(7) . .
P2 C221 C222 C223 -178.7(4) . .
C221 C222 C223 C224 0.2(8) . .
C222 C223 C224 C225 0.8(8) . .
C223 C224 C225 C226 -1.8(8) . .
C224 C225 C226 C221 1.8(7) . .
C222 C221 C226 C225 -0.7(7) . .
P2 C221 C226 C225 177.8(4) . .
C241 P2 C231 C236 130.8(4) . .
C221 P2 C231 C236 11.4(5) . .
C211 P2 C231 C236 -109.5(4) . .
C241 P2 C231 C232 -51.5(4) . .
C221 P2 C231 C232 -170.9(3) . .
C211 P2 C231 C232 68.2(4) . .
C236 C231 C232 C233 2.6(7) . .
P2 C231 C232 C233 -175.2(4) . .
C231 C232 C233 C234 -0.9(8) . .
C232 C233 C234 C235 -0.8(9) . .
C233 C234 C235 C236 0.7(9) . .
C232 C231 C236 C235 -2.7(7) . .
P2 C231 C236 C235 174.9(4) . .
C234 C235 C236 C231 1.0(8) . .
C221 P2 C241 C242 -104.0(4) . .
C231 P2 C241 C242 134.2(4) . .
C211 P2 C241 C242 15.4(4) . .
C221 P2 C241 C246 70.2(4) . .
C231 P2 C241 C246 -51.6(4) . .
C211 P2 C241 C246 -170.4(4) . .
C246 C241 C242 C243 -4.5(7) . .
P2 C241 C242 C243 169.6(4) . .
C241 C242 C243 C244 3.8(8) . .
C242 C243 C244 C245 -1.5(8) . .
C243 C244 C245 C246 -0.2(8) . .
C244 C245 C246 C241 -0.4(8) . .
C242 C241 C246 C245 2.8(7) . .
P2 C241 C246 C245 -171.5(4) . .
C331 P3 C311 C312 94.9(5) . .
C341 P3 C311 C312 -144.6(4) . .
C321 P3 C311 C312 -23.6(5) . .
C331 P3 C311 C316 -82.8(4) . .
C341 P3 C311 C316 37.6(4) . .
C321 P3 C311 C316 158.7(4) . .
C316 C311 C312 C313 0.4(8) . .
P3 C311 C312 C313 -177.3(5) . .
C311 C312 C313 C314 -1.0(10) . .
C312 C313 C314 C315 1.2(11) . .
C313 C314 C315 C316 -0.8(9) . .
C314 C315 C316 C311 0.3(8) . .
C312 C311 C316 C315 -0.1(8) . .
P3 C311 C316 C315 177.6(4) . .
C331 P3 C321 C326 138.0(4) . .
C311 P3 C321 C326 -102.5(4) . .
C341 P3 C321 C326 17.3(5) . .
C331 P3 C321 C322 -44.2(5) . .
C311 P3 C321 C322 75.4(5) . .
C341 P3 C321 C322 -164.8(4) . .
C326 C321 C322 C323 2.4(8) . .
P3 C321 C322 C323 -175.5(4) . .
C321 C322 C323 C324 -1.8(9) . .
C322 C323 C324 C325 -0.1(9) . .
C323 C324 C325 C326 1.5(9) . .
C322 C321 C326 C325 -1.0(8) . .
P3 C321 C326 C325 176.8(4) . .
C324 C325 C326 C321 -1.0(8) . .
C311 P3 C331 C332 18.0(4) . .
C341 P3 C331 C332 -101.0(4) . .
C321 P3 C331 C332 138.4(4) . .
C311 P3 C331 C336 -165.5(4) . .
C341 P3 C331 C336 75.5(4) . .
C321 P3 C331 C336 -45.1(4) . .
C336 C331 C332 C333 -0.6(7) . .
P3 C331 C332 C333 175.8(4) . .
C331 C332 C333 C334 1.0(7) . .
C332 C333 C334 C335 -0.6(7) . .
C333 C334 C335 C336 -0.2(7) . .
C334 C335 C336 C331 0.7(7) . .
C332 C331 C336 C335 -0.2(7) . .
P3 C331 C336 C335 -176.8(4) . .
C331 P3 C341 C346 -22.7(5) . .
C311 P3 C341 C346 -142.4(4) . .
C321 P3 C341 C346 96.3(4) . .
C331 P3 C341 C342 157.7(5) . .
C311 P3 C341 C342 38.0(5) . .
C321 P3 C341 C342 -83.3(5) . .
C346 C341 C342 C343 0.2(10) . .
P3 C341 C342 C343 179.9(5) . .
C341 C342 C343 C344 -0.5(11) . .
C342 C343 C344 C345 0.4(11) . .
C343 C344 C345 C346 0.1(10) . .
C342 C341 C346 C345 0.2(8) . .
P3 C341 C346 C345 -179.4(4) . .
C344 C345 C346 C341 -0.4(9) . .
C6 C1 C2 C6 -0.3(8) . 2_665
C7 C1 C2 C6 -176.6(5) . 2_665
C2 C1 C6 C2 0.3(8) . 2_665
C7 C1 C6 C2 176.5(5) . 2_665
C2 C1 C7 N8 89.0(6) . .
C6 C1 C7 N8 -87.2(6) . .
C1 C7 N8 C12 -86.4(6) . .
C1 C7 N8 C9 81.0(7) . .
C12 N8 C9 C10 -0.8(7) . .
C7 N8 C9 C10 -169.8(6) . .
N8 C9 C10 N9 0.5(7) . .
C12 N9 C10 C9 0.1(7) . .
C13 N9 C10 C9 179.9(6) . .
C10 N9 C12 N8 -0.6(6) . .
C13 N9 C12 N8 179.6(5) . .
C9 N8 C12 N9 0.9(7) . .
C7 N8 C12 N9 170.0(5) . .
C12 N9 C13 C14 -16.3(8) . .
C10 N9 C13 C14 163.9(6) . .
N9 C13 C14 C15 -174.6(5) . .
C13 C14 C15 C16 -63.7(8) . .
C5 C3 C4 C5 0.04(7) 2_756 .
C5 C3 C4 C17 -179.89(14) 2_756 .
C3 C4 C5 C3 -0.04(7) . 2_756
C17 C4 C5 C3 179.89(14) . 2_756
C3 C4 C17 N18 -85.4(11) . .
C5 C4 C17 N18 94.7(11) . .
C4 C17 N18 C19 -157.2(10) . .
C4 C17 N18 C22 22.9(10) . .
C22 N18 C19 N20 0.1(4) . .
C17 N18 C19 N20 -179.9(3) . .
N18 C19 N20 C21 -0.1(5) . .
N18 C19 N20 C23 -179.8(5) . .
C19 N20 C21 C22 0.1(7) . .
C23 N20 C21 C22 179.7(6) . .
N20 C21 C22 N18 0.0(7) . .
C19 N18 C22 C21 0.0(5) . .
C17 N18 C22 C21 180.0(3) . .
C19 N20 C23 C24 89.8(17) . .
C21 N20 C23 C24 -89.8(17) . .
N20 C23 C24 C25 50(3) . .
C23 C24 C25 C26 162(2) . .
