#------------------------------------------------------------------------------
#$Date: 2016-03-26 20:55:11 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180455 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/24/7212472.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_7212472
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
'C56 H62 Gd2 O44 S8, C44 H38 P2, 2(C6 H11 N2), 15(H2 O)'
_chemical_formula_sum            'C112 H152 Gd2 N4 O59 P2 S8'
_chemical_formula_weight         3131.30
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                106.004(3)
_cell_angle_beta                 93.474(3)
_cell_angle_gamma                112.632(3)
_cell_formula_units_Z            1
_cell_length_a                   12.7621(4)
_cell_length_b                   15.4557(5)
_cell_length_c                   19.2632(6)
_cell_measurement_reflns_used    34145
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      37.4
_cell_measurement_theta_min      3.2
_cell_volume                     3311.1(2)
_computing_cell_refinement
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.32.15 (release 10-01-2008 CrysAlis171 .NET)
(compiled Jan 10 2008,16:37:18)
;
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.32.15 (release 10-01-2008 CrysAlis171 .NET)
(compiled Jan 10 2008,16:37:18)
;
_computing_data_reduction
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.32.15 (release 10-01-2008 CrysAlis171 .NET)
(compiled Jan 10 2008,16:37:18)
;
_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 0.925
_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  0.0492
_diffrn_reflns_av_sigmaI/netI    0.0477
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            128317
_diffrn_reflns_theta_full        35.00
_diffrn_reflns_theta_max         38.20
_diffrn_reflns_theta_min         3.27
_exptl_absorpt_coefficient_mu    1.240
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8109
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.15 (release 10-01-2008 CrysAlis171 .NET)
(compiled Jan 10 2008,16:37:18)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.570
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1610
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.19
_refine_diff_density_max         6.851
_refine_diff_density_min         -2.710
_refine_diff_density_rms         0.161
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     847
_refine_ls_number_reflns         33803
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.0723
_refine_ls_R_factor_gt           0.0501
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1090P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1436
_refine_ls_wR_factor_ref         0.1571
_reflns_number_gt                25260
_reflns_number_total             33803
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c000487c.txt
_cod_data_source_block           230708i
_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        3311.07(18)
_cod_database_code               7212472
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 0.857347(9) 0.290663(7) -0.006878(6) 0.01670(3) Uani 1 1 d . . .
O01W O 1.03088(15) 0.33798(12) 0.07855(10) 0.0222(3) Uani 1 1 d . . .
H01A H 1.0787 0.3961 0.1044 0.027 Uiso 1 1 d . . .
H01B H 1.0259 0.2993 0.1034 0.027 Uiso 1 1 d . . .
O02W O 0.79612(16) 0.27941(15) 0.10517(11) 0.0275(4) Uani 1 1 d . . .
H02A H 0.8403 0.3061 0.1471 0.033 Uiso 1 1 d . . .
H02B H 0.7316 0.2377 0.1089 0.033 Uiso 1 1 d . . .
O03W O 0.74192(16) 0.34455(13) -0.07383(9) 0.0231(3) Uani 1 1 d . . .
H03A H 0.7590 0.4045 -0.0490 0.028 Uiso 1 1 d . . .
H03B H 0.7630 0.3432 -0.1150 0.028 Uiso 1 1 d . . .
O04W O 0.82732(18) 0.19739(14) -0.13676(11) 0.0285(4) Uani 1 1 d . . .
H04A H 0.8245 0.2384 -0.1577 0.034 Uiso 1 1 d . . .
H04B H 0.7705 0.1418 -0.1583 0.034 Uiso 1 1 d . . .
O05W O 0.88450(17) 0.14437(14) -0.01394(16) 0.0381(5) Uani 1 1 d . . .
H05A H 0.8213 0.1011 -0.0102 0.046 Uiso 1 1 d . . .
H05B H 0.9007 0.1208 -0.0551 0.046 Uiso 1 1 d . . .
O06W O 0.66310(16) 0.16748(14) -0.03358(11) 0.0271(4) Uani 1 1 d . . .
H06A H 0.6005 0.1574 -0.0593 0.033 Uiso 1 1 d . . .
H06B H 0.6593 0.1120 -0.0319 0.033 Uiso 1 1 d . . .
O10 O 0.81449(13) 0.68592(11) 0.36744(8) 0.0156(2) Uani 1 1 d . . .
C11 C 0.82759(16) 0.65476(14) 0.29807(10) 0.0128(3) Uani 1 1 d . . .
C12 C 0.87258(16) 0.72367(14) 0.26008(10) 0.0129(3) Uani 1 1 d . . .
C13 C 0.89187(17) 0.69084(14) 0.18928(10) 0.0138(3) Uani 1 1 d . . .
H13 H 0.9234 0.7366 0.1637 0.017 Uiso 1 1 calc R . .
C14 C 0.86470(17) 0.59031(15) 0.15593(11) 0.0143(3) Uani 1 1 d . . .
C15 C 0.81884(17) 0.52225(14) 0.19243(11) 0.0143(3) Uani 1 1 d . . .
H15 H 0.7999 0.4541 0.1686 0.017 Uiso 1 1 calc R . .
C16 C 0.80058(16) 0.55344(14) 0.26369(11) 0.0131(3) Uani 1 1 d . . .
S1 S 0.88857(4) 0.54923(4) 0.06708(3) 0.01437(8) Uani 1 1 d . . .
O11 O 0.90599(14) 0.45936(12) 0.06097(9) 0.0181(3) Uani 1 1 d . . .
O12 O 0.78812(15) 0.53031(13) 0.01523(9) 0.0215(3) Uani 1 1 d . . .
O13 O 0.99331(15) 0.62923(12) 0.06170(9) 0.0226(3) Uani 1 1 d . . .
C10 C 0.90239(17) 0.83288(14) 0.29641(11) 0.0140(3) Uani 1 1 d . . .
H101 H 0.9591 0.8718 0.2716 0.017 Uiso 1 1 calc R . .
H102 H 0.9397 0.8531 0.3483 0.017 Uiso 1 1 calc R . .
O20 O 0.75959(15) 0.82693(13) 0.40725(9) 0.0205(3) Uani 1 1 d . . .
H20 H 0.6983 0.8000 0.4228 0.025 Uiso 0.50 1 calc PR A 1
H20' H 0.7889 0.7856 0.3930 0.025 Uiso 0.50 1 d PR A 2
C21 C 0.73403(17) 0.85510(14) 0.35055(11) 0.0141(3) Uani 1 1 d . . .
C22 C 0.63995(17) 0.88174(14) 0.34994(11) 0.0149(3) Uani 1 1 d . . .
C23 C 0.61062(18) 0.91017(16) 0.29178(12) 0.0171(3) Uani 1 1 d . . .
H23 H 0.5493 0.9305 0.2915 0.020 Uiso 1 1 calc R . .
C24 C 0.67118(19) 0.90881(17) 0.23391(12) 0.0178(3) Uani 1 1 d . . .
C25 C 0.76438(18) 0.88321(15) 0.23543(11) 0.0163(3) Uani 1 1 d . . .
H25 H 0.8052 0.8829 0.1958 0.020 Uiso 1 1 calc R . .
C26 C 0.79858(16) 0.85806(14) 0.29425(10) 0.0132(3) Uani 1 1 d . . .
S2 S 0.61694(6) 0.92783(5) 0.15604(3) 0.02466(11) Uani 1 1 d . . .
O21 O 0.57783(18) 1.00587(15) 0.18267(12) 0.0296(4) Uani 1 1 d . . .
O22 O 0.7117(2) 0.9576(3) 0.11749(16) 0.0554(8) Uani 1 1 d . . .
O23 O 0.5237(2) 0.83371(19) 0.11157(14) 0.0458(6) Uani 1 1 d . . .
C20 C 0.56564(18) 0.86938(15) 0.40793(12) 0.0169(3) Uani 1 1 d . . .
H201 H 0.5266 0.9146 0.4134 0.020 Uiso 1 1 calc R . .
H202 H 0.6148 0.8868 0.4558 0.020 Uiso 1 1 calc R . .
O30 O 0.57863(14) 0.72440(13) 0.47236(9) 0.0196(3) Uani 1 1 d . . .
H30 H 0.5962 0.6763 0.4712 0.023 Uiso 0.50 1 calc PR B 1
H30' H 0.6365 0.7716 0.4671 0.023 Uiso 0.50 1 d PR B 2
C31 C 0.48764(18) 0.69391(15) 0.41670(11) 0.0152(3) Uani 1 1 d . . .
C32 C 0.40598(18) 0.59415(15) 0.39227(12) 0.0165(3) Uani 1 1 d . . .
C33 C 0.31186(18) 0.56523(16) 0.33740(12) 0.0179(3) Uani 1 1 d . . .
H33 H 0.2552 0.4986 0.3209 0.021 Uiso 1 1 calc R . .
C34 C 0.30005(18) 0.63335(16) 0.30647(11) 0.0166(3) Uani 1 1 d . . .
C35 C 0.38106(17) 0.73058(15) 0.32986(11) 0.0156(3) Uani 1 1 d . . .
H35 H 0.3725 0.7760 0.3078 0.019 Uiso 1 1 calc R . .
C36 C 0.47558(17) 0.76259(14) 0.38581(11) 0.0139(3) Uani 1 1 d . . .
S3 S 0.18036(5) 0.59242(5) 0.23555(3) 0.02128(10) Uani 1 1 d . . .
O31 O 0.19610(18) 0.67847(16) 0.21257(10) 0.0294(4) Uani 1 1 d . . .
O32 O 0.18770(16) 0.51222(15) 0.17717(10) 0.0279(4) Uani 1 1 d . . .
O33 O 0.07860(15) 0.55963(16) 0.26796(11) 0.0305(4) Uani 1 1 d . . .
C30 C 0.4226(2) 0.51622(17) 0.41952(13) 0.0207(4) Uani 1 1 d . . .
H301 H 0.3482 0.4724 0.4285 0.025 Uiso 1 1 calc R . .
H302 H 0.4789 0.5488 0.4665 0.025 Uiso 1 1 calc R . .
O40 O 0.65855(15) 0.57304(13) 0.41616(10) 0.0241(3) Uani 1 1 d . . .
H40 H 0.7173 0.6041 0.4000 0.029 Uiso 0.50 1 calc PR C 1
H40' H 0.6239 0.6099 0.4312 0.029 Uiso 0.50 1 d PR C 2
C41 C 0.58591(18) 0.49034(15) 0.36165(12) 0.0165(3) Uani 1 1 d . . .
C42 C 0.62808(17) 0.44157(15) 0.30542(11) 0.0150(3) Uani 1 1 d . . .
C43 C 0.55016(18) 0.35614(15) 0.25047(12) 0.0163(3) Uani 1 1 d . . .
H43 H 0.5776 0.3229 0.2117 0.020 Uiso 1 1 calc R . .
C44 C 0.43280(18) 0.31927(15) 0.25204(12) 0.0178(3) Uani 1 1 d . . .
C45 C 0.39126(19) 0.36823(15) 0.30817(13) 0.0187(4) Uani 1 1 d . . .
H45 H 0.3109 0.3421 0.3091 0.022 Uiso 1 1 calc R . .
C46 C 0.46644(19) 0.45486(15) 0.36271(12) 0.0172(3) Uani 1 1 d . . .
S4 S 0.33580(5) 0.20799(4) 0.18499(3) 0.02077(10) Uani 1 1 d . . .
O41 O 0.39893(17) 0.18452(14) 0.12717(11) 0.0289(4) Uani 1 1 d . . .
O42 O 0.29863(16) 0.13269(13) 0.22159(12) 0.0272(4) Uani 1 1 d . . .
O43 O 0.24089(18) 0.22692(16) 0.15835(15) 0.0395(5) Uani 1 1 d . . .
C40 C 0.75621(17) 0.47863(15) 0.30407(11) 0.0151(3) Uani 1 1 d . . .
H401 H 0.7731 0.4211 0.2806 0.018 Uiso 1 1 calc R . .
H402 H 0.7994 0.5093 0.3554 0.018 Uiso 1 1 calc R . .
P1 P 0.11212(5) 0.78028(4) 0.50059(3) 0.01369(9) Uani 1 1 d . . .
C51 C 0.24209(19) 0.79452(16) 0.55288(12) 0.0180(3) Uani 1 1 d . . .
C52 C 0.2337(2) 0.75330(18) 0.61005(14) 0.0254(4) Uani 1 1 d . . .
H52 H 0.1603 0.7187 0.6206 0.031 Uiso 1 1 calc R . .
C53 C 0.3339(3) 0.7637(2) 0.65085(16) 0.0318(6) Uani 1 1 d . . .
H53 H 0.3293 0.7368 0.6899 0.038 Uiso 1 1 calc R . .
C54 C 0.4413(3) 0.8136(2) 0.63456(17) 0.0337(6) Uani 1 1 d . . .
H54 H 0.5094 0.8198 0.6623 0.040 Uiso 1 1 calc R . .
C55 C 0.4495(2) 0.8539(2) 0.57873(15) 0.0316(5) Uani 1 1 d . . .
H55 H 0.5231 0.8881 0.5682 0.038 Uiso 1 1 calc R . .
C56 C 0.3496(2) 0.8449(2) 0.53729(14) 0.0240(4) Uani 1 1 d . . .
H56 H 0.3552 0.8729 0.4988 0.029 Uiso 1 1 calc R . .
C61 C 0.14671(18) 0.86401(15) 0.44834(11) 0.0154(3) Uani 1 1 d . . .
C62 C 0.1837(2) 0.83886(18) 0.38236(14) 0.0237(4) Uani 1 1 d . . .
H62 H 0.1857 0.7760 0.3637 0.028 Uiso 1 1 calc R . .
C63 C 0.2178(2) 0.9058(2) 0.34369(14) 0.0255(4) Uani 1 1 d . . .
H63 H 0.2445 0.8892 0.2991 0.031 Uiso 1 1 calc R . .
C64 C 0.2127(2) 0.99710(17) 0.37042(13) 0.0223(4) Uani 1 1 d . . .
H64 H 0.2361 1.0429 0.3440 0.027 Uiso 1 1 calc R . .
C65 C 0.1736(2) 1.02135(16) 0.43532(13) 0.0247(5) Uani 1 1 d . . .
H65 H 0.1689 1.0833 0.4529 0.030 Uiso 1 1 calc R . .
C66 C 0.1409(2) 0.95532(15) 0.47505(12) 0.0201(4) Uani 1 1 d . . .
H66 H 0.1150 0.9723 0.5199 0.024 Uiso 1 1 calc R . .
C71 C 0.02226(18) 0.80440(15) 0.56454(11) 0.0159(3) Uani 1 1 d . . .
C72 C -0.09768(19) 0.75594(16) 0.54288(12) 0.0172(3) Uani 1 1 d . . .
H72 H -0.1316 0.7143 0.4936 0.021 Uiso 1 1 calc R . .
C73 C -0.1673(2) 0.76897(17) 0.59404(13) 0.0209(4) Uani 1 1 d . . .
H73 H -0.2490 0.7351 0.5798 0.025 Uiso 1 1 calc R . .
C74 C -0.1180(2) 0.83122(18) 0.66565(13) 0.0238(4) Uani 1 1 d . . .
H74 H -0.1656 0.8383 0.7009 0.029 Uiso 1 1 calc R . .
C75 C 0.0010(2) 0.8830(2) 0.68571(14) 0.0293(5) Uani 1 1 d . . .
H75 H 0.0343 0.9282 0.7341 0.035 Uiso 1 1 calc R . .
C76 C 0.0722(2) 0.86954(18) 0.63574(13) 0.0239(4) Uani 1 1 d . . .
H76 H 0.1538 0.9043 0.6500 0.029 Uiso 1 1 calc R . .
C80 C 0.03685(18) 0.65618(14) 0.43550(11) 0.0156(3) Uani 1 1 d . . .
H801 H -0.0386 0.6490 0.4121 0.019 Uiso 1 1 calc R . .
H802 H 0.0824 0.6477 0.3964 0.019 Uiso 1 1 calc R . .
C81 C 0.01620(17) 0.57507(14) 0.46885(11) 0.0145(3) Uani 1 1 d . . .
C82 C 0.10020(19) 0.53936(15) 0.47374(12) 0.0171(3) Uani 1 1 d . . .
H82 H 0.1691 0.5661 0.4556 0.021 Uiso 1 1 calc R . .
C83 C 0.08469(18) 0.46528(15) 0.50469(12) 0.0170(3) Uani 1 1 d . . .
H83 H 0.1430 0.4419 0.5079 0.020 Uiso 1 1 calc R . .
N1 N 0.3438(3) 0.3351(2) 0.02928(17) 0.0442(7) Uani 1 1 d . . .
N2 N 0.4537(2) 0.46087(18) 0.12207(12) 0.0276(4) Uani 1 1 d . . .
C1 C 0.2397(5) 0.2566(4) -0.0194(4) 0.099(3) Uani 1 1 d . . .
H1A H 0.1719 0.2632 -0.0017 0.148 Uiso 1 1 calc R . .
H1B H 0.2375 0.1922 -0.0202 0.148 Uiso 1 1 calc R . .
H1C H 0.2393 0.2611 -0.0691 0.148 Uiso 1 1 calc R . .
C2 C 0.3458(3) 0.4028(2) 0.08938(19) 0.0363(6) Uani 1 1 d . . .
H2 H 0.2797 0.4087 0.1063 0.044 Uiso 1 1 calc R . .
C3 C 0.5248(3) 0.4300(3) 0.08050(17) 0.0374(6) Uani 1 1 d . . .
H3 H 0.6069 0.4592 0.0908 0.045 Uiso 1 1 calc R . .
C4 C 0.4568(4) 0.3512(3) 0.02291(18) 0.0446(8) Uani 1 1 d . . .
H4 H 0.4814 0.3136 -0.0150 0.054 Uiso 1 1 calc R . .
C5 C 0.4904(3) 0.5448(2) 0.19073(16) 0.0356(6) Uani 1 1 d . . .
H5A H 0.5537 0.5442 0.2226 0.043 Uiso 1 1 calc R . .
H5B H 0.4248 0.5371 0.2171 0.043 Uiso 1 1 calc R . .
C6 C 0.5308(4) 0.6419(2) 0.1771(2) 0.0448(8) Uani 1 1 d . . .
H6A H 0.5543 0.6957 0.2241 0.067 Uiso 1 1 calc R . .
H6B H 0.4679 0.6434 0.1463 0.067 Uiso 1 1 calc R . .
H6C H 0.5968 0.6505 0.1520 0.067 Uiso 1 1 calc R . .
O07W O 0.9351(2) 1.0313(3) 0.1171(3) 0.0894(16) Uani 1 1 d . . .
H07A H 0.8638 1.0099 0.1195 0.134 Uiso 1 1 d . . .
H07B H 0.9433 0.9983 0.0761 0.134 Uiso 1 1 d . . .
O08W O 0.92965(18) 0.35948(18) 0.24101(12) 0.0339(4) Uani 1 1 d . . .
H08A H 0.9751 0.4198 0.2490 0.051 Uiso 1 1 d . . .
H08B H 0.9630 0.3236 0.2210 0.051 Uiso 1 1 d . . .
O09W O 0.6012(2) 0.1530(2) 0.1224(2) 0.0598(9) Uani 1 1 d . . .
H09A H 0.5401 0.1627 0.1235 0.090 Uiso 1 1 d . . .
H09B H 0.5944 0.1075 0.1409 0.090 Uiso 1 1 d . . .
O10W O 0.31340(19) 0.00215(15) 0.01332(11) 0.0319(4) Uani 1 1 d . . .
H10A H 0.3394 0.0570 0.0482 0.048 Uiso 1 1 d . . .
H10B H 0.3054 0.0136 -0.0269 0.048 Uiso 1 1 d . . .
O11W O 0.0382(3) 0.2385(3) 0.1747(2) 0.0640(10) Uani 1 1 d . . .
H11A H 0.1079 0.2473 0.1731 0.096 Uiso 1 1 d . . .
H11B H -0.0052 0.1768 0.1580 0.096 Uiso 1 1 d . . .
O12W O 0.07708(19) -0.04049(17) 0.16577(15) 0.0390(5) Uani 1 1 d . . .
H12A H 0.1427 0.0085 0.1825 0.059 Uiso 1 1 d . . .
H12B H 0.0303 -0.0206 0.1494 0.059 Uiso 1 1 d . . .
O13W O 0.35604(17) -0.02797(14) 0.21096(11) 0.0280(4) Uani 1 1 d . . .
H13A H 0.3419 0.0222 0.2137 0.042 Uiso 1 1 d . . .
H13B H 0.4240 -0.0150 0.2023 0.042 Uiso 1 1 d . . .
O14W O 0.0568(4) 0.0950(4) 0.0312(3) 0.0351(9) Uani 0.50 1 d P . .
H14A H 0.1064 0.1385 0.0687 0.053 Uiso 0.50 1 d P . .
H14B H 0.0081 0.1170 0.0215 0.053 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
O13 Gd1 O02W 145.94(6) 2_765 .
O13 Gd1 O11 79.35(6) 2_765 .
O02W Gd1 O11 77.71(6) . .
O13 Gd1 O05W 101.17(7) 2_765 .
O02W Gd1 O05W 85.34(9) . .
O11 Gd1 O05W 147.23(7) . .
O13 Gd1 O06W 142.89(6) 2_765 .
O02W Gd1 O06W 71.15(7) . .
O11 Gd1 O06W 121.38(6) . .
O05W Gd1 O06W 77.73(7) . .
O13 Gd1 O01W 75.55(6) 2_765 .
O02W Gd1 O01W 74.80(6) . .
O11 Gd1 O01W 76.36(6) . .
O05W Gd1 O01W 72.19(7) . .
O06W Gd1 O01W 135.82(6) . .
O13 Gd1 O03W 85.78(7) 2_765 .
O02W Gd1 O03W 111.02(7) . .
O11 Gd1 O03W 73.40(6) . .
O05W Gd1 O03W 139.31(7) . .
O06W Gd1 O03W 73.42(6) . .
O01W Gd1 O03W 146.86(6) . .
O13 Gd1 O04W 68.70(6) 2_765 .
O02W Gd1 O04W 143.42(7) . .
O11 Gd1 O04W 134.82(6) . .
O05W Gd1 O04W 72.38(8) . .
O06W Gd1 O04W 75.90(7) . .
O01W Gd1 O04W 122.44(7) . .
O03W Gd1 O04W 73.18(7) . .
Gd1 O01W H01A 127.9 . .
Gd1 O01W H01B 114.6 . .
H01A O01W H01B 108.4 . .
Gd1 O02W H02A 124.8 . .
Gd1 O02W H02B 125.2 . .
H02A O02W H02B 108.4 . .
Gd1 O03W H03A 106.1 . .
Gd1 O03W H03B 108.0 . .
H03A O03W H03B 108.2 . .
Gd1 O04W H04A 102.4 . .
Gd1 O04W H04B 123.6 . .
H04A O04W H04B 108.3 . .
Gd1 O05W H05A 107.9 . .
Gd1 O05W H05B 111.4 . .
H05A O05W H05B 107.7 . .
Gd1 O06W H06A 134.3 . .
Gd1 O06W H06B 112.6 . .
H06A O06W H06B 108.2 . .
O10 C11 C16 119.67(17) . .
O10 C11 C12 120.08(17) . .
C16 C11 C12 120.21(17) . .
C13 C12 C11 119.37(17) . .
C13 C12 C10 119.80(17) . .
C11 C12 C10 120.82(17) . .
C12 C13 C14 119.77(18) . .
C12 C13 H13 120.1 . .
C14 C13 H13 120.1 . .
C15 C14 C13 121.09(18) . .
C15 C14 S1 119.20(15) . .
C13 C14 S1 119.71(15) . .
C14 C15 C16 120.25(18) . .
C14 C15 H15 119.9 . .
C16 C15 H15 119.9 . .
C15 C16 C11 119.29(18) . .
C15 C16 C40 119.38(17) . .
C11 C16 C40 121.28(17) . .
O12 S1 O13 112.22(11) . .
O12 S1 O11 112.30(10) . .
O13 S1 O11 111.57(10) . .
O12 S1 C14 108.33(10) . .
O13 S1 C14 105.63(10) . .
O11 S1 C14 106.32(9) . .
S1 O11 Gd1 148.02(10) . .
S1 O13 Gd1 156.93(10) . 2_765
C12 C10 C26 113.74(16) . .
C12 C10 H101 108.8 . .
C26 C10 H101 108.8 . .
C12 C10 H102 108.8 . .
C26 C10 H102 108.8 . .
H101 C10 H102 107.7 . .
C21 O20 H20 109.5 . .
C21 O20 H20' 109.5 . .
H20 O20 H20' 109.4 . .
O20 C21 C26 121.27(17) . .
O20 C21 C22 117.62(18) . .
C26 C21 C22 121.11(18) . .
C23 C22 C21 119.02(18) . .
C23 C22 C20 120.89(18) . .
C21 C22 C20 119.81(18) . .
C22 C23 C24 120.08(19) . .
C22 C23 H23 120.0 . .
C24 C23 H23 120.0 . .
C25 C24 C23 120.33(19) . .
C25 C24 S2 121.56(16) . .
C23 C24 S2 117.80(16) . .
C24 C25 C26 120.89(19) . .
C24 C25 H25 119.6 . .
C26 C25 H25 119.6 . .
C25 C26 C21 118.46(17) . .
C25 C26 C10 120.52(17) . .
C21 C26 C10 121.01(17) . .
O22 S2 O21 111.74(16) . .
O22 S2 O23 111.3(2) . .
O21 S2 O23 112.91(14) . .
O22 S2 C24 106.61(12) . .
O21 S2 C24 106.85(11) . .
O23 S2 C24 107.06(12) . .
C22 C20 C36 109.83(16) . .
C22 C20 H201 109.7 . .
C36 C20 H201 109.7 . .
C22 C20 H202 109.7 . .
C36 C20 H202 109.7 . .
H201 C20 H202 108.2 . .
C31 O30 H30 109.5 . .
C31 O30 H30' 109.6 . .
H30 O30 H30' 109.4 . .
O30 C31 C36 119.61(18) . .
O30 C31 C32 119.37(18) . .
C36 C31 C32 121.02(19) . .
C33 C32 C31 118.58(19) . .
C33 C32 C30 119.1(2) . .
C31 C32 C30 122.1(2) . .
C32 C33 C34 120.43(19) . .
C32 C33 H33 119.8 . .
C34 C33 H33 119.8 . .
C35 C34 C33 120.74(19) . .
C35 C34 S3 120.51(16) . .
C33 C34 S3 118.74(16) . .
C34 C35 C36 120.34(19) . .
C34 C35 H35 119.8 . .
C36 C35 H35 119.8 . .
C35 C36 C31 118.87(18) . .
C35 C36 C20 118.73(18) . .
C31 C36 C20 122.30(18) . .
O33 S3 O31 113.39(13) . .
O33 S3 O32 113.11(12) . .
O31 S3 O32 112.16(12) . .
O33 S3 C34 105.99(11) . .
O31 S3 C34 105.41(11) . .
O32 S3 C34 105.97(10) . .
C32 C30 C46 110.07(17) . .
C32 C30 H301 109.6 . .
C46 C30 H301 109.6 . .
C32 C30 H302 109.6 . .
C46 C30 H302 109.6 . .
H301 C30 H302 108.2 . .
C41 O40 H40 109.5 . .
C41 O40 H40' 109.4 . .
H40 O40 H40' 109.5 . .
O40 C41 C42 120.86(19) . .
O40 C41 C46 118.15(18) . .
C42 C41 C46 120.98(19) . .
C43 C42 C41 118.98(19) . .
C43 C42 C40 119.62(18) . .
C41 C42 C40 121.39(19) . .
C44 C43 C42 120.47(19) . .
C44 C43 H43 119.8 . .
C42 C43 H43 119.8 . .
C43 C44 C45 120.3(2) . .
C43 C44 S4 120.18(16) . .
C45 C44 S4 119.49(16) . .
C46 C45 C44 120.6(2) . .
C46 C45 H45 119.7 . .
C44 C45 H45 119.7 . .
C45 C46 C41 118.65(19) . .
C45 C46 C30 121.75(19) . .
C41 C46 C30 119.4(2) . .
O43 S4 O41 111.89(15) . .
O43 S4 O42 112.21(14) . .
O41 S4 O42 112.09(12) . .
O43 S4 C44 106.50(11) . .
O41 S4 C44 106.90(11) . .
O42 S4 C44 106.81(11) . .
C42 C40 C16 114.80(16) . .
C42 C40 H401 108.6 . .
C16 C40 H401 108.6 . .
C42 C40 H402 108.6 . .
C16 C40 H402 108.6 . .
H401 C40 H402 107.5 . .
C51 P1 C61 109.73(10) . .
C51 P1 C71 107.23(10) . .
C61 P1 C71 111.80(9) . .
C51 P1 C80 111.31(10) . .
C61 P1 C80 107.00(10) . .
C71 P1 C80 109.81(10) . .
C56 C51 C52 120.3(2) . .
C56 C51 P1 120.91(17) . .
C52 C51 P1 118.79(18) . .
C53 C52 C51 119.3(3) . .
C53 C52 H52 120.4 . .
C51 C52 H52 120.4 . .
C52 C53 C54 120.1(3) . .
C52 C53 H53 119.9 . .
C54 C53 H53 119.9 . .
C55 C54 C53 120.6(2) . .
C55 C54 H54 119.7 . .
C53 C54 H54 119.7 . .
C54 C55 C56 120.2(3) . .
C54 C55 H55 119.9 . .
C56 C55 H55 119.9 . .
C51 C56 C55 119.5(2) . .
C51 C56 H56 120.2 . .
C55 C56 H56 120.2 . .
C62 C61 C66 120.21(19) . .
C62 C61 P1 119.42(16) . .
C66 C61 P1 120.32(16) . .
C61 C62 C63 120.0(2) . .
C61 C62 H62 120.0 . .
C63 C62 H62 120.0 . .
C62 C63 C64 119.9(2) . .
C62 C63 H63 120.0 . .
C64 C63 H63 120.0 . .
C65 C64 C63 120.1(2) . .
C65 C64 H64 119.9 . .
C63 C64 H64 119.9 . .
C64 C65 C66 120.3(2) . .
C64 C65 H65 119.8 . .
C66 C65 H65 119.8 . .
C65 C66 C61 119.4(2) . .
C65 C66 H66 120.3 . .
C61 C66 H66 120.3 . .
C76 C71 C72 120.38(19) . .
C76 C71 P1 120.07(17) . .
C72 C71 P1 119.53(15) . .
C73 C72 C71 119.5(2) . .
C73 C72 H72 120.2 . .
C71 C72 H72 120.2 . .
C74 C73 C72 120.3(2) . .
C74 C73 H73 119.9 . .
C72 C73 H73 119.9 . .
C75 C74 C73 119.8(2) . .
C75 C74 H74 120.1 . .
C73 C74 H74 120.1 . .
C74 C75 C76 120.7(2) . .
C74 C75 H75 119.6 . .
C76 C75 H75 119.6 . .
C75 C76 C71 119.2(2) . .
C75 C76 H76 120.4 . .
C71 C76 H76 120.4 . .
C81 C80 P1 114.21(14) . .
C81 C80 H801 108.7 . .
P1 C80 H801 108.7 . .
C81 C80 H802 108.7 . .
P1 C80 H802 108.7 . .
H801 C80 H802 107.6 . .
C82 C81 C83 118.87(18) . 2_566
C82 C81 C80 119.21(18) . .
C83 C81 C80 121.93(18) 2_566 .
C83 C82 C81 120.86(19) . .
C83 C82 H82 119.6 . .
C81 C82 H82 119.6 . .
C82 C83 C81 120.27(18) . 2_566
C82 C83 H83 119.9 . .
C81 C83 H83 119.9 2_566 .
C2 N1 C4 108.2(3) . .
C2 N1 C1 124.7(4) . .
C4 N1 C1 127.0(4) . .
C2 N2 C3 108.3(3) . .
C2 N2 C5 125.1(3) . .
C3 N2 C5 126.6(3) . .
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 . .
N2 C2 N1 109.3(3) . .
N2 C2 H2 125.3 . .
N1 C2 H2 125.3 . .
C4 C3 N2 107.4(3) . .
C4 C3 H3 126.3 . .
N2 C3 H3 126.3 . .
C3 C4 N1 106.7(3) . .
C3 C4 H4 126.6 . .
N1 C4 H4 126.6 . .
N2 C5 C6 112.1(3) . .
N2 C5 H5A 109.2 . .
C6 C5 H5A 109.2 . .
N2 C5 H5B 109.2 . .
C6 C5 H5B 109.2 . .
H5A C5 H5B 107.9 . .
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 . .
H07A O07W H07B 109.2 . .
H08A O08W H08B 108.2 . .
H09A O09W H09B 108.6 . .
H10A O10W H10B 108.2 . .
H11A O11W H11B 109.1 . .
H12A O12W H12B 108.4 . .
H13A O13W H13B 108.2 . .
H14A O14W H14B 107.7 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Gd1 O13 2.3301(16) 2_765
Gd1 O02W 2.3677(19) .
Gd1 O11 2.3809(15) .
Gd1 O05W 2.3855(19) .
Gd1 O06W 2.3891(18) .
Gd1 O01W 2.4075(18) .
Gd1 O03W 2.4152(18) .
Gd1 O04W 2.4403(19) .
O01W H01A 0.8500 .
O01W H01B 0.8500 .
O02W H02A 0.8500 .
O02W H02B 0.8500 .
O03W H03A 0.8500 .
O03W H03B 0.8500 .
O04W H04A 0.8501 .
O04W H04B 0.8500 .
O05W H05A 0.8499 .
O05W H05B 0.8501 .
O06W H06A 0.8500 .
O06W H06B 0.8500 .
O10 C11 1.334(2) .
C11 C16 1.412(3) .
C11 C12 1.418(3) .
C12 C13 1.391(3) .
C12 C10 1.518(3) .
C13 C14 1.398(3) .
C13 H13 0.9500 .
C14 C15 1.388(3) .
C14 S1 1.743(2) .
C15 C16 1.390(3) .
C15 H15 0.9500 .
C16 C40 1.519(3) .
S1 O12 1.4566(17) .
S1 O13 1.4635(17) .
S1 O11 1.4641(16) .
O13 Gd1 2.3300(16) 2_765
C10 C26 1.519(3) .
C10 H101 0.9900 .
C10 H102 0.9900 .
O20 C21 1.348(2) .
O20 H20 0.8500 .
O20 H20' 0.8501 .
C21 C26 1.401(3) .
C21 C22 1.412(3) .
C22 C23 1.391(3) .
C22 C20 1.513(3) .
C23 C24 1.394(3) .
C23 H23 0.9500 .
C24 C25 1.392(3) .
C24 S2 1.758(2) .
C25 C26 1.392(3) .
C25 H25 0.9500 .
S2 O22 1.447(2) .
S2 O21 1.456(2) .
S2 O23 1.457(3) .
C20 C36 1.523(3) .
C20 H201 0.9900 .
C20 H202 0.9900 .
O30 C31 1.367(3) .
O30 H30 0.8500 .
O30 H30' 0.8500 .
C31 C36 1.403(3) .
C31 C32 1.410(3) .
C32 C33 1.390(3) .
C32 C30 1.517(3) .
C33 C34 1.394(3) .
C33 H33 0.9500 .
C34 C35 1.380(3) .
C34 S3 1.768(2) .
C35 C36 1.397(3) .
C35 H35 0.9500 .
S3 O33 1.449(2) .
S3 O31 1.461(2) .
S3 O32 1.4640(19) .
C30 C46 1.523(3) .
C30 H301 0.9900 .
C30 H302 0.9900 .
O40 C41 1.351(3) .
O40 H40 0.8500 .
O40 H40' 0.8499 .
C41 C42 1.401(3) .
C41 C46 1.411(3) .
C42 C43 1.394(3) .
C42 C40 1.515(3) .
C43 C44 1.388(3) .
C43 H43 0.9500 .
C44 C45 1.396(3) .
C44 S4 1.761(2) .
C45 C46 1.389(3) .
C45 H45 0.9500 .
S4 O43 1.448(2) .
S4 O41 1.460(2) .
S4 O42 1.464(2) .
C40 H401 0.9900 .
C40 H402 0.9900 .
P1 C51 1.791(2) .
P1 C61 1.793(2) .
P1 C71 1.794(2) .
P1 C80 1.812(2) .
C51 C56 1.391(3) .
C51 C52 1.407(3) .
C52 C53 1.389(4) .
C52 H52 0.9500 .
C53 C54 1.394(5) .
C53 H53 0.9500 .
C54 C55 1.375(4) .
C54 H54 0.9500 .
C55 C56 1.400(4) .
C55 H55 0.9500 .
C56 H56 0.9500 .
C61 C62 1.390(3) .
C61 C66 1.395(3) .
C62 C63 1.390(3) .
C62 H62 0.9500 .
C63 C64 1.391(4) .
C63 H63 0.9500 .
C64 C65 1.383(4) .
C64 H64 0.9500 .
C65 C66 1.394(3) .
C65 H65 0.9500 .
C66 H66 0.9500 .
C71 C76 1.393(3) .
C71 C72 1.395(3) .
C72 C73 1.391(3) .
C72 H72 0.9500 .
C73 C74 1.386(4) .
C73 H73 0.9500 .
C74 C75 1.385(4) .
C74 H74 0.9500 .
C75 C76 1.391(3) .
C75 H75 0.9500 .
C76 H76 0.9500 .
C80 C81 1.505(3) .
C80 H801 0.9900 .
C80 H802 0.9900 .
C81 C82 1.391(3) .
C81 C83 1.394(3) 2_566
C82 C83 1.386(3) .
C82 H82 0.9500 .
C83 C81 1.394(3) 2_566
C83 H83 0.9500 .
N1 C2 1.321(4) .
N1 C4 1.386(5) .
N1 C1 1.448(5) .
N2 C2 1.315(4) .
N2 C3 1.380(4) .
N2 C5 1.471(4) .
C1 H1A 0.9800 .
C1 H1B 0.9800 .
C1 H1C 0.9800 .
C2 H2 0.9500 .
C3 C4 1.338(5) .
C3 H3 0.9500 .
C4 H4 0.9500 .
C5 C6 1.492(5) .
C5 H5A 0.9900 .
C5 H5B 0.9900 .
C6 H6A 0.9800 .
C6 H6B 0.9800 .
C6 H6C 0.9800 .
O07W H07A 0.8500 .
O07W H07B 0.8500 .
O08W H08A 0.8499 .
O08W H08B 0.8500 .
O09W H09A 0.8500 .
O09W H09B 0.8499 .
O10W H10A 0.8500 .
O10W H10B 0.8499 .
O11W H11A 0.8499 .
O11W H11B 0.8500 .
O12W H12A 0.8500 .
O12W H12B 0.8501 .
O13W H13A 0.8500 .
O13W H13B 0.8500 .
O14W H14A 0.8500 .
O14W H14B 0.8501 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O20 H20 O30 0.85 2.01 2.837(2) 165.4 .
O20 H20' O10 0.85 1.65 2.479(2) 165.8 .
O30 H30 O40 0.85 2.11 2.874(2) 149.3 .
O30 H30' O20 0.85 2.06 2.837(2) 150.9 .
O40 H40 O10 0.85 1.69 2.518(2) 164.1 .
O40 H40' O30 0.85 2.04 2.874(2) 166.6 .
O01W H01A O32 0.85 1.89 2.727(3) 167.6 1_655
O01W H01B O11W 0.85 1.90 2.732(3) 167.4 1_655
O02W H02A O08W 0.85 1.86 2.708(3) 176.4 .
O02W H02B O09W 0.85 1.77 2.614(3) 176.5 .
O03W H03A O12 0.85 1.87 2.719(2) 172.5 .
O03W H03A O11 0.85 2.46 2.866(2) 110.5 .
O03W H03B O31 0.85 1.96 2.801(3) 172.6 2_665
O04W H04A O31 0.85 1.95 2.799(3) 174.2 2_665
O04W H04B O13W 0.85 1.83 2.681(3) 174.2 2_655
O05W H05A O10W 0.85 1.82 2.669(3) 172.6 2_655
O05W H05B O12W 0.85 2.25 3.092(4) 172.5 2_655
O06W H06A O23 0.85 1.90 2.731(3) 167.0 2_665
O06W H06B O10W 0.85 2.04 2.876(3) 167.0 2_655
O06W H06B O05W 0.85 2.70 2.996(3) 101.9 .
O07W H07A O22 0.85 1.79 2.634(4) 175.4 .
O07W H07B O14W 0.85 2.17 3.016(7) 173.5 2_665
O08W H08A O33 0.85 1.96 2.815(3) 179.2 1_655
O08W H08B O11W 0.85 1.97 2.817(4) 179.1 1_655
O09W H09A O41 0.85 1.96 2.808(3) 179.2 .
O09W H09B O21 0.85 1.90 2.753(3) 179.4 1_545
O10W H10A O41 0.85 1.96 2.807(3) 178.9 .
O10W H10B O22 0.85 1.94 2.785(3) 178.9 2_665
O11W H11A O43 0.85 1.87 2.692(3) 163.5 .
O11W H11B O07W 0.85 1.97 2.800(5) 164.2 1_445
O12W H12A O42 0.85 2.07 2.921(3) 176.7 .
O12W H12B O07W 0.85 1.85 2.703(4) 176.2 1_445
O13W H13A O42 0.85 1.96 2.808(3) 175.9 .
O13W H13B O21 0.85 1.94 2.791(3) 176.1 1_545
O14W H14A O43 0.85 2.08 2.921(5) 169.7 .
O14W H14B O05W 0.85 1.92 2.757(5) 169.9 1_455
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
O10 C11 C12 C13 176.36(17) . .
C16 C11 C12 C13 -1.2(3) . .
O10 C11 C12 C10 -2.2(3) . .
C16 C11 C12 C10 -179.81(17) . .
C11 C12 C13 C14 1.2(3) . .
C10 C12 C13 C14 179.82(17) . .
C12 C13 C14 C15 -0.2(3) . .
C12 C13 C14 S1 179.82(15) . .
C13 C14 C15 C16 -0.9(3) . .
S1 C14 C15 C16 179.08(15) . .
C14 C15 C16 C11 0.9(3) . .
C14 C15 C16 C40 -176.83(17) . .
O10 C11 C16 C15 -177.45(17) . .
C12 C11 C16 C15 0.2(3) . .
O10 C11 C16 C40 0.3(3) . .
C12 C11 C16 C40 177.85(17) . .
C15 C14 S1 O12 94.54(18) . .
C13 C14 S1 O12 -85.46(18) . .
C15 C14 S1 O13 -145.03(17) . .
C13 C14 S1 O13 34.97(19) . .
C15 C14 S1 O11 -26.36(19) . .
C13 C14 S1 O11 153.64(16) . .
O12 S1 O11 Gd1 12.1(2) . .
O13 S1 O11 Gd1 -114.86(19) . .
C14 S1 O11 Gd1 130.45(18) . .
O13 Gd1 O11 S1 88.0(2) 2_765 .
O02W Gd1 O11 S1 -117.3(2) . .
O05W Gd1 O11 S1 -177.84(17) . .
O06W Gd1 O11 S1 -58.7(2) . .
O01W Gd1 O11 S1 165.6(2) . .
O03W Gd1 O11 S1 -0.71(18) . .
O04W Gd1 O11 S1 43.1(2) . .
O12 S1 O13 Gd1 -63.7(3) . 2_765
O11 S1 O13 Gd1 63.3(3) . 2_765
C14 S1 O13 Gd1 178.4(3) . 2_765
C13 C12 C10 C26 100.6(2) . .
C11 C12 C10 C26 -80.8(2) . .
O20 C21 C22 C23 -179.34(19) . .
C26 C21 C22 C23 0.8(3) . .
O20 C21 C22 C20 -5.4(3) . .
C26 C21 C22 C20 174.75(18) . .
C21 C22 C23 C24 2.2(3) . .
C20 C22 C23 C24 -171.69(19) . .
C22 C23 C24 C25 -2.8(3) . .
C22 C23 C24 S2 170.87(16) . .
C23 C24 C25 C26 0.3(3) . .
S2 C24 C25 C26 -173.08(16) . .
C24 C25 C26 C21 2.6(3) . .
C24 C25 C26 C10 -178.36(19) . .
O20 C21 C26 C25 176.96(19) . .
C22 C21 C26 C25 -3.2(3) . .
O20 C21 C26 C10 -2.1(3) . .
C22 C21 C26 C10 177.81(17) . .
C12 C10 C26 C25 -89.6(2) . .
C12 C10 C26 C21 89.4(2) . .
C25 C24 S2 O22 -26.2(3) . .
C23 C24 S2 O22 160.3(2) . .
C25 C24 S2 O21 -145.78(19) . .
C23 C24 S2 O21 40.6(2) . .
C25 C24 S2 O23 93.0(2) . .
C23 C24 S2 O23 -80.6(2) . .
C23 C22 C20 C36 91.3(2) . .
C21 C22 C20 C36 -82.6(2) . .
O30 C31 C32 C33 177.79(18) . .
C36 C31 C32 C33 -0.9(3) . .
O30 C31 C32 C30 -7.2(3) . .
C36 C31 C32 C30 174.16(18) . .
C31 C32 C33 C34 1.1(3) . .
C30 C32 C33 C34 -174.06(19) . .
C32 C33 C34 C35 -0.3(3) . .
C32 C33 C34 S3 178.75(16) . .
C33 C34 C35 C36 -0.9(3) . .
S3 C34 C35 C36 -179.90(15) . .
C34 C35 C36 C31 1.1(3) . .
C34 C35 C36 C20 177.55(18) . .
O30 C31 C36 C35 -178.92(18) . .
C32 C31 C36 C35 -0.2(3) . .
O30 C31 C36 C20 4.8(3) . .
C32 C31 C36 C20 -176.51(18) . .
C22 C20 C36 C35 -74.6(2) . .
C22 C20 C36 C31 101.7(2) . .
C35 C34 S3 O33 -118.49(19) . .
C33 C34 S3 O33 62.5(2) . .
C35 C34 S3 O31 2.0(2) . .
C33 C34 S3 O31 -177.01(17) . .
C35 C34 S3 O32 121.07(18) . .
C33 C34 S3 O32 -57.9(2) . .
C33 C32 C30 C46 74.5(2) . .
C31 C32 C30 C46 -100.5(2) . .
O40 C41 C42 C43 179.63(19) . .
C46 C41 C42 C43 -0.8(3) . .
O40 C41 C42 C40 0.8(3) . .
C46 C41 C42 C40 -179.57(18) . .
C41 C42 C43 C44 -0.9(3) . .
C40 C42 C43 C44 177.98(19) . .
C42 C43 C44 C45 0.9(3) . .
C42 C43 C44 S4 -176.85(16) . .
C43 C44 C45 C46 0.6(3) . .
S4 C44 C45 C46 178.44(17) . .
C44 C45 C46 C41 -2.2(3) . .
C44 C45 C46 C30 172.9(2) . .
O40 C41 C46 C45 -178.1(2) . .
C42 C41 C46 C45 2.3(3) . .
O40 C41 C46 C30 6.7(3) . .
C42 C41 C46 C30 -172.96(19) . .
C32 C30 C46 C45 -91.0(2) . .
C32 C30 C46 C41 84.0(3) . .
C43 C44 S4 O43 -132.3(2) . .
C45 C44 S4 O43 49.9(2) . .
C43 C44 S4 O41 -12.5(2) . .
C45 C44 S4 O41 169.69(19) . .
C43 C44 S4 O42 107.64(19) . .
C45 C44 S4 O42 -70.2(2) . .
C43 C42 C40 C16 91.8(2) . .
C41 C42 C40 C16 -89.4(2) . .
C15 C16 C40 C42 -100.7(2) . .
C11 C16 C40 C42 81.6(2) . .
C61 P1 C51 C56 -14.9(2) . .
C71 P1 C51 C56 -136.49(19) . .
C80 P1 C51 C56 103.4(2) . .
C61 P1 C51 C52 165.47(18) . .
C71 P1 C51 C52 43.8(2) . .
C80 P1 C51 C52 -76.3(2) . .
C56 C51 C52 C53 0.2(4) . .
P1 C51 C52 C53 179.9(2) . .
C51 C52 C53 C54 -0.7(4) . .
C52 C53 C54 C55 0.8(5) . .
C53 C54 C55 C56 -0.3(4) . .
C52 C51 C56 C55 0.2(4) . .
P1 C51 C56 C55 -179.4(2) . .
C54 C55 C56 C51 -0.2(4) . .
C51 P1 C61 C62 80.9(2) . .
C71 P1 C61 C62 -160.24(19) . .
C80 P1 C61 C62 -40.0(2) . .
C51 P1 C61 C66 -96.58(19) . .
C71 P1 C61 C66 22.3(2) . .
C80 P1 C61 C66 142.53(18) . .
C66 C61 C62 C63 1.6(4) . .
P1 C61 C62 C63 -175.9(2) . .
C61 C62 C63 C64 -1.2(4) . .
C62 C63 C64 C65 -0.1(4) . .
C63 C64 C65 C66 1.1(4) . .
C64 C65 C66 C61 -0.8(4) . .
C62 C61 C66 C65 -0.6(3) . .
P1 C61 C66 C65 176.89(18) . .
C51 P1 C71 C76 29.5(2) . .
C61 P1 C71 C76 -90.8(2) . .
C80 P1 C71 C76 150.60(18) . .
C51 P1 C71 C72 -149.15(17) . .
C61 P1 C71 C72 90.53(18) . .
C80 P1 C71 C72 -28.08(19) . .
C76 C71 C72 C73 -3.4(3) . .
P1 C71 C72 C73 175.24(16) . .
C71 C72 C73 C74 1.3(3) . .
C72 C73 C74 C75 2.0(4) . .
C73 C74 C75 C76 -3.3(4) . .
C74 C75 C76 C71 1.2(4) . .
C72 C71 C76 C75 2.2(4) . .
P1 C71 C76 C75 -176.5(2) . .
C51 P1 C80 C81 51.72(18) . .
C61 P1 C80 C81 171.60(15) . .
C71 P1 C80 C81 -66.87(17) . .
P1 C80 C81 C82 -88.3(2) . .
P1 C80 C81 C83 91.5(2) . 2_566
C83 C81 C82 C83 -0.3(3) 2_566 .
C80 C81 C82 C83 179.45(19) . .
C81 C82 C83 C81 0.3(3) . 2_566
C3 N2 C2 N1 0.9(4) . .
C5 N2 C2 N1 -179.9(3) . .
C4 N1 C2 N2 -0.4(4) . .
C1 N1 C2 N2 177.9(4) . .
C2 N2 C3 C4 -1.0(4) . .
C5 N2 C3 C4 179.8(3) . .
N2 C3 C4 N1 0.7(4) . .
C2 N1 C4 C3 -0.2(4) . .
C1 N1 C4 C3 -178.5(5) . .
C2 N2 C5 C6 -101.7(4) . .
C3 N2 C5 C6 77.5(4) . .
