#------------------------------------------------------------------------------
#$Date: 2016-03-24 03:29:33 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179633 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/97/4509713.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_4509713
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
;
C28 H20 O16 S4, 3(C28 H21 O16 S4), 8(C25 H22 P), 2(C16 H20 N4),
0.67(Gd), Cl, 74(H2 O)
;
_chemical_formula_sum            'C344 H439 Cl Gd0.67 N8 O138 P8 S16'
_chemical_formula_weight         7795.56
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      11
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.0
_cell_angle_beta                 97.073(1)
_cell_angle_gamma                90.0
_cell_formula_units_Z            1
_cell_length_a                   14.8754(2)
_cell_length_b                   42.7788(9)
_cell_length_c                   17.7690(2)
_cell_measurement_reflns_used    9935
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      67.0
_cell_measurement_theta_min      2.51
_cell_volume                     11221.3(3)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET)
(compiled Jun 10 2008,16:49:55)
;
_computing_data_collection
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET)
(compiled Jun 10 2008,16:49:55)
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET)
(compiled Jun 10 2008,16:49:55)
;
_computing_molecular_graphics    'X-Seed 2.0 (Barbour, 2001)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.4738
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Oxford Diffraction Gemini-R Ultra, Ruby CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1245
_diffrn_reflns_av_sigmaI/netI    0.0946
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       50
_diffrn_reflns_limit_k_min       -51
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            101425
_diffrn_reflns_theta_full        65.00
_diffrn_reflns_theta_max         67.32
_diffrn_reflns_theta_min         2.51
_exptl_absorpt_coefficient_mu    2.332
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.4370
_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    1.154
_exptl_crystal_density_meas      ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             4099
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.766
_refine_diff_density_min         -0.650
_refine_diff_density_rms         0.143
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.138
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1159
_refine_ls_number_reflns         20066
_refine_ls_number_restraints     45
_refine_ls_restrained_S_all      1.139
_refine_ls_R_factor_all          0.2164
_refine_ls_R_factor_gt           0.1415
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0700P)²+75.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3404
_refine_ls_wR_factor_ref         0.3682
_reflns_number_gt                9066
_reflns_number_total             20066
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg900710csup2.cif
_cod_data_source_block           080808j
_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_sg_symbol_H-M      'P 21/m'
_cod_database_code               4509713
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, 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
O1 O 0.2424(4) 0.45569(18) 0.4123(4) 0.0697(19) Uani 1 1 d . . .
H1A H 0.2958 0.4546 0.4015 0.105 Uiso 1 1 calc R . .
C11 C 0.2148(6) 0.4268(3) 0.4328(6) 0.063(3) Uani 1 1 d . . .
C12 C 0.2701(6) 0.4081(3) 0.4845(5) 0.063(3) Uani 1 1 d . . .
C13 C 0.2404(7) 0.3807(3) 0.5072(6) 0.074(3) Uani 1 1 d . . .
H13 H 0.2783 0.3681 0.5419 0.088 Uiso 1 1 calc R . .
C14 C 0.1533(6) 0.3706(3) 0.4795(6) 0.078(3) Uani 1 1 d D A .
C15 C 0.0966(7) 0.3884(3) 0.4299(7) 0.077(3) Uani 1 1 d . . .
H15 H 0.0373 0.3812 0.4123 0.093 Uiso 1 1 calc R . .
C16 C 0.1268(7) 0.4176(3) 0.4050(6) 0.068(3) Uani 1 1 d . . .
S1 S 0.1135(2) 0.33451(10) 0.5126(2) 0.1107(13) Uani 1 1 d D . .
O11 O 0.0294(7) 0.3275(3) 0.4629(6) 0.115(3) Uiso 0.67 1 d PD A 1
O12 O 0.1870(7) 0.3119(2) 0.5095(7) 0.115(3) Uiso 0.67 1 d PD A 1
O13 O 0.0964(8) 0.3416(3) 0.5923(5) 0.115(3) Uiso 0.67 1 d PD A 1
O11' O 0.0148(7) 0.3379(4) 0.5104(14) 0.136(7) Uiso 0.33 1 d PD A 2
O12' O 0.1396(16) 0.3106(3) 0.4584(10) 0.136(7) Uiso 0.33 1 d PD A 2
O13' O 0.1612(14) 0.3302(4) 0.5900(7) 0.136(7) Uiso 0.33 1 d PD A 2
C10 C 0.3661(6) 0.4188(2) 0.5128(6) 0.063(3) Uiso 1 1 d . . .
H10E H 0.3675 0.4419 0.5146 0.075 Uiso 1 1 calc R . .
H10F H 0.3829 0.4110 0.5650 0.075 Uiso 1 1 calc R . .
O2 O 0.4057(4) 0.45072(17) 0.3804(4) 0.0631(18) Uani 1 1 d . . .
C21 C 0.4514(6) 0.4247(3) 0.3978(6) 0.063(3) Uani 1 1 d . . .
C22 C 0.5189(6) 0.4145(3) 0.3536(5) 0.060(3) Uani 1 1 d . . .
C23 C 0.5672(6) 0.3873(2) 0.3738(6) 0.059(3) Uani 1 1 d . . .
H23 H 0.6132 0.3806 0.3447 0.071 Uiso 1 1 calc R . .
C24 C 0.5490(6) 0.3696(3) 0.4367(6) 0.063(3) Uani 1 1 d . . .
C25 C 0.4831(6) 0.3797(3) 0.4801(5) 0.064(3) Uani 1 1 d . . .
H25 H 0.4700 0.3676 0.5222 0.077 Uiso 1 1 calc R . .
C26 C 0.4358(6) 0.4074(3) 0.4631(5) 0.062(3) Uani 1 1 d . . .
S2 S 0.60483(18) 0.33414(8) 0.45995(17) 0.0754(8) Uani 1 1 d . . .
O21 O 0.6712(6) 0.3299(2) 0.4090(5) 0.112(3) Uani 1 1 d . . .
O22 O 0.6426(6) 0.3365(2) 0.5381(5) 0.117(3) Uani 1 1 d . . .
O23 O 0.5359(6) 0.3101(2) 0.4503(6) 0.119(3) Uani 1 1 d . . .
C20 C 0.5367(6) 0.4322(3) 0.2845(5) 0.063(3) Uani 1 1 d . . .
H20A H 0.6005 0.4289 0.2761 0.076 Uiso 1 1 calc R . .
H20B H 0.5286 0.4548 0.2937 0.076 Uiso 1 1 calc R . .
O3 O 0.3542(4) 0.45596(17) 0.2441(4) 0.0695(19) Uani 1 1 d . . .
H3A H 0.3760 0.4521 0.2890 0.104 Uiso 1 1 calc R . .
C31 C 0.3868(7) 0.4350(3) 0.1966(5) 0.062(3) Uani 1 1 d . . .
C32 C 0.3323(7) 0.4263(3) 0.1316(6) 0.070(3) Uani 1 1 d . . .
C33 C 0.3660(7) 0.4069(3) 0.0791(6) 0.077(3) Uani 1 1 d . . .
H33 H 0.3297 0.4020 0.0328 0.092 Uiso 1 1 calc R . .
C34 C 0.4529(8) 0.3946(3) 0.0941(6) 0.074(3) Uani 1 1 d . . .
C35 C 0.5065(7) 0.4027(3) 0.1607(6) 0.066(3) Uani 1 1 d . . .
H35 H 0.5658 0.3942 0.1710 0.079 Uiso 1 1 calc R . .
C36 C 0.4750(6) 0.4228(3) 0.2123(6) 0.065(3) Uani 1 1 d . . .
S3 S 0.4980(2) 0.37239(10) 0.02482(19) 0.0966(11) Uani 1 1 d . . .
O31 O 0.5835(6) 0.3612(3) 0.0574(5) 0.122(4) Uani 1 1 d . . .
O32 O 0.4334(8) 0.3491(3) 0.0020(8) 0.190(7) Uani 1 1 d . . .
O33 O 0.5137(10) 0.3941(3) -0.0349(6) 0.183(6) Uani 1 1 d . . .
C30 C 0.2357(6) 0.4406(3) 0.1126(6) 0.080(4) Uani 1 1 d . . .
H30A H 0.2384 0.4632 0.1245 0.096 Uiso 1 1 calc R . .
H30B H 0.2164 0.4384 0.0575 0.096 Uiso 1 1 calc R . .
O4 O 0.1815(4) 0.46658(18) 0.2492(4) 0.074(2) Uani 1 1 d . . .
H4A H 0.2380 0.4656 0.2501 0.111 Uiso 1 1 calc R . .
C41 C 0.1436(7) 0.4389(3) 0.2240(6) 0.069(3) Uani 1 1 d . . .
C42 C 0.0813(6) 0.4247(3) 0.2664(6) 0.069(3) Uani 1 1 d . . .
C43 C 0.0335(6) 0.3985(3) 0.2363(7) 0.077(3) Uani 1 1 d . . .
H43 H -0.0120 0.3896 0.2627 0.093 Uiso 1 1 calc R . .
C44 C 0.0518(7) 0.3853(3) 0.1676(7) 0.076(3) Uani 1 1 d . . .
C45 C 0.1185(7) 0.3987(3) 0.1300(6) 0.078(3) Uani 1 1 d . . .
H45 H 0.1328 0.3892 0.0846 0.094 Uiso 1 1 calc R . .
C46 C 0.1649(6) 0.4252(3) 0.1560(6) 0.068(3) Uani 1 1 d . . .
S4 S -0.0081(2) 0.35252(9) 0.1313(2) 0.0937(11) Uani 1 1 d . . .
O41 O -0.0734(6) 0.3451(3) 0.1816(7) 0.157(5) Uani 1 1 d . . .
O42 O -0.0533(7) 0.3617(3) 0.0595(6) 0.139(4) Uani 1 1 d . . .
O43 O 0.0571(6) 0.3287(2) 0.1274(6) 0.112(3) Uani 1 1 d . . .
C40 C 0.0680(6) 0.4364(3) 0.3460(6) 0.071(3) Uani 1 1 d . . .
H40A H 0.0845 0.4588 0.3508 0.085 Uiso 1 1 calc R . .
H40B H 0.0036 0.4343 0.3540 0.085 Uiso 1 1 calc R . .
N1 N 0.3098(6) 0.3476(3) 0.2597(6) 0.102(4) Uani 1 1 d . . .
N2 N 0.4287(6) 0.3287(2) 0.2216(6) 0.081(3) Uani 1 1 d . . .
C1 C 0.2491(10) 0.3640(5) 0.3077(9) 0.148(7) Uani 1 1 d . . .
H103 H 0.2831 0.3692 0.3569 0.222 Uiso 1 1 calc R . .
H102 H 0.1980 0.3504 0.3154 0.222 Uiso 1 1 calc R . .
H101 H 0.2262 0.3833 0.2823 0.222 Uiso 1 1 calc R . .
C2 C 0.3951(8) 0.3422(3) 0.2786(8) 0.097(4) Uani 1 1 d . . .
H2 H 0.4284 0.3471 0.3262 0.116 Uiso 1 1 calc R . .
C3 C 0.3638(10) 0.3262(4) 0.1625(8) 0.108(5) Uani 1 1 d . . .
H3 H 0.3711 0.3186 0.1134 0.130 Uiso 1 1 calc R . .
C4 C 0.2854(10) 0.3366(3) 0.1864(8) 0.107(5) Uani 1 1 d . . .
H4 H 0.2265 0.3364 0.1588 0.129 Uiso 1 1 calc R . .
C5 C 0.5242(7) 0.3176(3) 0.2221(9) 0.102(4) Uani 1 1 d . . .
H51 H 0.5621 0.3258 0.2677 0.122 Uiso 1 1 calc R . .
H52 H 0.5492 0.3256 0.1767 0.122 Uiso 1 1 calc R . .
C6 C 0.5262(7) 0.2826(3) 0.2225(8) 0.080(3) Uani 1 1 d . . .
C7 C 0.5144(13) 0.2655(3) 0.2851(10) 0.149(7) Uani 1 1 d . . .
H7 H 0.5058 0.2762 0.3305 0.179 Uiso 1 1 calc R . .
C8 C 0.5448(14) 0.2666(4) 0.1635(11) 0.167(8) Uani 1 1 d . . .
H8 H 0.5585 0.2775 0.1197 0.200 Uiso 1 1 calc R . .
P1A P 0.22681(15) 0.53434(7) 0.49722(14) 0.0593(7) Uani 1 1 d . . .
C10A C 0.1233(6) 0.5138(3) 0.4614(5) 0.060(3) Uani 1 1 d . . .
H10A H 0.1396 0.4953 0.4326 0.072 Uiso 1 1 calc R . .
H10B H 0.0943 0.5062 0.5052 0.072 Uiso 1 1 calc R . .
C11A C 0.0547(6) 0.5329(3) 0.4111(5) 0.061(3) Uani 1 1 d . . .
C12A C 0.0503(6) 0.5308(3) 0.3312(5) 0.073(3) Uani 1 1 d . . .
H12A H 0.0909 0.5177 0.3085 0.087 Uiso 1 1 calc R . .
C13A C -0.0143(7) 0.5482(3) 0.2867(6) 0.082(4) Uani 1 1 d . . .
H13A H -0.0174 0.5469 0.2331 0.099 Uiso 1 1 calc R . .
C14A C -0.0734(7) 0.5672(3) 0.3178(6) 0.079(3) Uani 1 1 d . . .
H14A H -0.1165 0.5791 0.2858 0.094 Uiso 1 1 calc R . .
C15A C -0.0710(6) 0.5692(3) 0.3955(6) 0.074(3) Uani 1 1 d . . .
H15A H -0.1129 0.5821 0.4172 0.089 Uiso 1 1 calc R . .
C16A C -0.0067(6) 0.5522(3) 0.4416(6) 0.068(3) Uani 1 1 d . . .
H16A H -0.0047 0.5537 0.4951 0.082 Uiso 1 1 calc R . .
C21A C 0.2021(6) 0.5681(3) 0.5502(5) 0.058(3) Uani 1 1 d . . .
C22A C 0.1681(6) 0.5953(3) 0.5117(6) 0.070(3) Uani 1 1 d . . .
H22A H 0.1583 0.5959 0.4579 0.084 Uiso 1 1 calc R . .
C23A C 0.1493(7) 0.6212(3) 0.5543(7) 0.077(3) Uani 1 1 d . . .
H23A H 0.1269 0.6398 0.5296 0.092 Uiso 1 1 calc R . .
C24A C 0.1632(7) 0.6198(3) 0.6340(7) 0.078(3) Uani 1 1 d . . .
H24A H 0.1500 0.6376 0.6627 0.093 Uiso 1 1 calc R . .
C25A C 0.1954(6) 0.5935(3) 0.6706(6) 0.066(3) Uani 1 1 d . . .
H25A H 0.2038 0.5928 0.7244 0.080 Uiso 1 1 calc R . .
C26A C 0.2158(6) 0.5678(3) 0.6294(5) 0.065(3) Uani 1 1 d . . .
H26A H 0.2395 0.5495 0.6551 0.078 Uiso 1 1 calc R . .
C31A C 0.2932(6) 0.5077(3) 0.5600(5) 0.058(3) Uani 1 1 d . . .
C32A C 0.2526(6) 0.4867(3) 0.6033(5) 0.067(3) Uani 1 1 d . . .
H32A H 0.1885 0.4848 0.5969 0.080 Uiso 1 1 calc R . .
C33A C 0.3040(7) 0.4681(3) 0.6565(6) 0.073(3) Uani 1 1 d . . .
H33A H 0.2753 0.4537 0.6865 0.087 Uiso 1 1 calc R . .
C34A C 0.3984(7) 0.4708(3) 0.6654(5) 0.071(3) Uani 1 1 d . . .
H34A H 0.4345 0.4583 0.7015 0.085 Uiso 1 1 calc R . .
C35A C 0.4390(7) 0.4921(3) 0.6208(6) 0.073(3) Uani 1 1 d . . .
H35A H 0.5031 0.4939 0.6269 0.088 Uiso 1 1 calc R . .
C36A C 0.3881(6) 0.5103(3) 0.5683(5) 0.066(3) Uani 1 1 d . . .
H36A H 0.4167 0.5246 0.5379 0.079 Uiso 1 1 calc R . .
C41A C 0.2867(6) 0.5456(3) 0.4218(5) 0.059(3) Uani 1 1 d . . .
C42A C 0.2862(6) 0.5267(3) 0.3570(5) 0.060(3) Uani 1 1 d . . .
H42A H 0.2513 0.5081 0.3525 0.072 Uiso 1 1 calc R . .
C43A C 0.3361(6) 0.5351(3) 0.3002(5) 0.065(3) Uani 1 1 d . . .
H43A H 0.3351 0.5223 0.2565 0.078 Uiso 1 1 calc R . .
C44A C 0.3874(6) 0.5619(3) 0.3056(6) 0.070(3) Uani 1 1 d . . .
H44A H 0.4210 0.5676 0.2656 0.084 Uiso 1 1 calc R . .
C45A C 0.3904(6) 0.5809(3) 0.3705(5) 0.065(3) Uani 1 1 d . . .
H45A H 0.4266 0.5992 0.3746 0.079 Uiso 1 1 calc R . .
C46A C 0.3406(6) 0.5728(3) 0.4279(5) 0.066(3) Uani 1 1 d . . .
H46A H 0.3426 0.5855 0.4718 0.079 Uiso 1 1 calc R . .
P1B P 0.22937(18) 0.56778(9) 0.05396(16) 0.0772(9) Uani 1 1 d . . .
C10B C 0.2321(7) 0.5881(3) -0.0341(6) 0.074(3) Uani 1 1 d . . .
H10C H 0.1823 0.6036 -0.0406 0.088 Uiso 1 1 calc R . .
H10D H 0.2901 0.5996 -0.0325 0.088 Uiso 1 1 calc R . .
C11B C 0.2226(6) 0.5660(3) -0.1015(6) 0.070(3) Uani 1 1 d . . .
C12B C 0.1370(7) 0.5569(3) -0.1361(6) 0.079(3) Uani 1 1 d . . .
H12B H 0.0844 0.5665 -0.1208 0.095 Uiso 1 1 calc R . .
C13B C 0.1275(7) 0.5345(3) -0.1915(6) 0.081(4) Uani 1 1 d . . .
H13B H 0.0690 0.5290 -0.2156 0.098 Uiso 1 1 calc R . .
C14B C 0.2038(8) 0.5197(3) -0.2124(6) 0.081(3) Uani 1 1 d . . .
H14B H 0.1983 0.5032 -0.2485 0.097 Uiso 1 1 calc R . .
C15B C 0.2894(8) 0.5297(3) -0.1788(7) 0.088(4) Uani 1 1 d . . .
H15B H 0.3423 0.5204 -0.1938 0.106 Uiso 1 1 calc R . .
C16B C 0.2979(7) 0.5526(3) -0.1253(6) 0.071(3) Uani 1 1 d . . .
H16B H 0.3565 0.5594 -0.1043 0.086 Uiso 1 1 calc R . .
C21B C 0.3120(7) 0.5369(3) 0.0595(6) 0.071(3) Uani 1 1 d . . .
C22B C 0.2981(8) 0.5100(3) 0.0162(6) 0.079(3) Uani 1 1 d . . .
H22B H 0.2429 0.5074 -0.0162 0.094 Uiso 1 1 calc R . .
C23B C 0.3625(8) 0.4870(3) 0.0192(6) 0.086(4) Uani 1 1 d . . .
H23B H 0.3525 0.4690 -0.0119 0.103 Uiso 1 1 calc R . .
C24B C 0.4439(8) 0.4903(3) 0.0688(7) 0.083(4) Uani 1 1 d . . .
H24B H 0.4878 0.4741 0.0728 0.099 Uiso 1 1 calc R . .
C25B C 0.4587(8) 0.5164(4) 0.1099(6) 0.084(4) Uani 1 1 d . . .
H25B H 0.5143 0.5186 0.1419 0.101 Uiso 1 1 calc R . .
C26B C 0.3940(7) 0.5409(3) 0.1071(6) 0.084(4) Uani 1 1 d . . .
H26B H 0.4057 0.5594 0.1364 0.101 Uiso 1 1 calc R . .
C31B C 0.2484(8) 0.5945(3) 0.1302(6) 0.085(4) Uani 1 1 d . . .
C32B C 0.3172(10) 0.6166(4) 0.1324(8) 0.106(5) Uani 1 1 d . . .
H32B H 0.3536 0.6181 0.0922 0.127 Uiso 1 1 calc R . .
C33B C 0.3319(12) 0.6368(4) 0.1955(11) 0.132(6) Uani 1 1 d . . .
H33B H 0.3807 0.6513 0.1992 0.158 Uiso 1 1 calc R . .
C34B C 0.2756(13) 0.6356(5) 0.2523(11) 0.133(7) Uani 1 1 d . . .
H34B H 0.2830 0.6504 0.2925 0.160 Uiso 1 1 calc R . .
C35B C 0.2120(11) 0.6141(5) 0.2508(9) 0.122(6) Uani 1 1 d . . .
H35B H 0.1763 0.6126 0.2915 0.146 Uiso 1 1 calc R . .
C36B C 0.1968(8) 0.5936(4) 0.1897(7) 0.100(5) Uani 1 1 d . . .
H36B H 0.1497 0.5785 0.1889 0.119 Uiso 1 1 calc R . .
C41B C 0.1199(7) 0.5501(3) 0.0586(6) 0.078(3) Uani 1 1 d . . .
C42B C 0.0434(7) 0.5685(3) 0.0372(6) 0.086(4) Uani 1 1 d . . .
H42B H 0.0485 0.5883 0.0141 0.103 Uiso 1 1 calc R . .
C43B C -0.0413(8) 0.5568(4) 0.0510(7) 0.101(5) Uani 1 1 d . . .
H43B H -0.0943 0.5691 0.0396 0.121 Uiso 1 1 calc R . .
C44B C -0.0473(9) 0.5276(5) 0.0806(7) 0.104(5) Uani 1 1 d . . .
H44B H -0.1049 0.5190 0.0864 0.125 Uiso 1 1 calc R . .
C45B C 0.0305(10) 0.5106(4) 0.1021(8) 0.112(5) Uani 1 1 d . . .
H45B H 0.0257 0.4907 0.1250 0.134 Uiso 1 1 calc R . .
C46B C 0.1122(9) 0.5213(4) 0.0915(8) 0.099(4) Uani 1 1 d . . .
H46B H 0.1648 0.5091 0.1066 0.119 Uiso 1 1 calc R . .
Gd1 Gd 0.86802(14) 0.2500 0.36788(15) 0.0458(6) Uani 0.33 2 d SP . 1
O01W O 0.8505(17) 0.2500 0.2354(15) 0.056(7) Uiso 0.33 2 d SP . 1
O02W O 0.7641(11) 0.2890(4) 0.3246(10) 0.049(4) Uiso 0.33 1 d P . 1
O03W O 0.9677(16) 0.2893(6) 0.3294(14) 0.092(7) Uiso 0.33 1 d P . 1
O04W O 0.8980(18) 0.2885(6) 0.4725(15) 0.103(8) Uiso 0.33 1 d P . 1
Cl1 Cl 0.9634(5) 0.2500 0.2761(4) 0.073(2) Uiso 0.50 2 d SP B 2
O05W O 0.4227(3) 0.36858(19) 0.6926(3) 0.070(2) Uani 1 1 d . . .
O06W O 0.2595(4) 0.43974(18) 0.8641(4) 0.070(2) Uani 1 1 d . . .
O07W O 0.0915(9) 0.2500 0.9450(7) 0.092(4) Uani 1 2 d S . .
O08W O 0.4298(8) 0.4169(3) 0.8245(7) 0.129(4) Uiso 0.88 1 d P . .
O09W O 0.936(4) 0.2500 0.813(4) 0.14(2) Uiso 0.25 2 d SP . .
O10W O 0.8102(10) 0.3140(4) 0.5936(9) 0.120(5) Uiso 0.67 1 d P . .
O11W O 0.9355(10) 0.3584(4) 0.6411(9) 0.122(5) Uiso 0.67 1 d P . .
O12W O 0.2251(12) 0.3611(4) 0.7160(10) 0.154(6) Uiso 0.67 1 d P . .
O13W O 0.0009(12) 0.3588(4) 0.8090(10) 0.152(6) Uiso 0.67 1 d P . .
O14W O 0.5473(13) 0.3147(5) 0.6499(11) 0.161(7) Uiso 0.67 1 d P . .
O15W O 0.1645(13) 0.3814(4) 0.8513(11) 0.156(7) Uiso 0.67 1 d P . .
O16W O 0.1543(14) 0.2986(5) 0.0212(12) 0.122(7) Uiso 0.50 1 d P . .
O17W O 0.6790(13) 0.3082(5) 0.0342(11) 0.113(6) Uiso 0.50 1 d P . .
O18W O 0.2388(16) 0.3469(6) 0.9696(13) 0.146(8) Uiso 0.50 1 d P . .
O19W O 0.2762(12) 0.2500 0.2687(10) 0.157(6) Uiso 1 2 d S . .
O20W O 0.3168(12) 0.2500 0.7060(10) 0.160(6) Uiso 1 2 d S . .
O21W O 0.3489(18) 0.3025(6) 0.4332(15) 0.171(10) Uiso 0.50 1 d P . .
O22W O 0.4291(19) 0.3301(7) 0.8390(16) 0.108(8) Uiso 0.33 1 d P . .
O23W O 0.0864(19) 0.2815(7) 0.2297(16) 0.114(9) Uiso 0.33 1 d P . .
O24W O 0.916(2) 0.3359(8) 0.9172(18) 0.131(11) Uiso 0.33 1 d P . .
O25W O 0.342(2) 0.2969(8) 0.6155(19) 0.137(11) Uiso 0.33 1 d P . .
O26W O 0.836(2) 0.3145(8) 0.9739(19) 0.140(12) Uiso 0.33 1 d P . .
O27W O 0.2608(17) 0.2500 0.0927(15) 0.150(9) Uiso 0.67 2 d SP . .
O28W O 0.196(2) 0.2865(9) 0.918(2) 0.154(13) Uiso 0.33 1 d P . .
O29W O 0.256(3) 0.3026(9) 0.813(2) 0.161(14) Uiso 0.33 1 d P . .
O30W O 0.5999(19) 0.2500 0.4846(16) 0.118(9) Uiso 0.50 2 d SP . .
O31W O 0.580(2) 0.2500 0.9729(18) 0.131(10) Uiso 0.50 2 d SP . .
O32W O 0.733(3) 0.2785(11) 0.742(3) 0.138(15) Uiso 0.25 1 d P . .
O33W O 0.917(2) 0.2500 0.998(2) 0.152(12) Uiso 0.50 2 d SP . .
O34W O 0.126(3) 0.2500 0.808(2) 0.180(15) Uiso 0.50 2 d SP . .
O35W O 0.448(4) 0.2500 0.630(3) 0.17(2) Uiso 0.33 2 d SP . .
O36W O 0.756(4) 0.2500 0.455(3) 0.154(18) Uiso 0.33 2 d SP . .
O37W O 0.6125(18) 0.2500 0.7226(15) 0.141(9) Uiso 0.67 2 d SP C 1
O38W O 0.7397(12) 0.3543(4) 0.1801(10) 0.146(6) Uiso 0.67 1 d P D 1
O39W O 0.576(3) 0.2715(10) 0.734(2) 0.115(12) Uiso 0.25 1 d P E 2
O40W O 0.7631(17) 0.3153(6) 0.1813(15) 0.159(9) Uiso 0.50 1 d P F 2
O41W O 0.7460(16) 0.3098(6) 0.2912(14) 0.149(8) Uiso 0.50 1 d P G 2
O42W O 0.002(4) 0.2500 0.635(4) 0.19(2) Uiso 0.33 2 d SP . .
O43W O 0.378(4) 0.2500 -0.006(4) 0.20(2) Uiso 0.33 2 d SP . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -8.8380 11.9157 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 '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
O1 C11 C16 117.5(10) . .
O1 C11 C12 121.2(9) . .
C16 C11 C12 121.2(11) . .
C13 C12 C11 120.6(10) . .
C13 C12 C10 119.7(10) . .
C11 C12 C10 119.6(10) . .
C12 C13 C14 119.6(11) . .
C15 C14 C13 121.4(12) . .
C15 C14 S1 119.5(9) . .
C13 C14 S1 119.0(9) . .
C14 C15 C16 119.8(10) . .
C11 C16 C15 117.3(10) . .
C11 C16 C40 122.1(11) . .
C15 C16 C40 120.5(10) . .
O12 S1 O11 115.2(5) . .
O11' S1 O13' 113.5(6) . .
O11' S1 O12' 112.9(6) . .
O13' S1 O12' 112.5(6) . .
O12 S1 O13 112.5(5) . .
O11 S1 O13 112.1(5) . .
O12 S1 C14 106.3(5) . .
O11 S1 C14 105.7(5) . .
O11' S1 C14 106.2(6) . .
O13' S1 C14 106.0(6) . .
O12' S1 C14 105.0(6) . .
O13 S1 C14 103.9(5) . .
C26 C10 C12 113.0(8) . .
O2 C21 C22 120.6(10) . .
O2 C21 C26 119.9(9) . .
C22 C21 C26 119.5(10) . .
C23 C22 C21 119.5(9) . .
C23 C22 C20 119.9(9) . .
C21 C22 C20 120.6(10) . .
C22 C23 C24 120.9(9) . .
C25 C24 C23 119.4(10) . .
C25 C24 S2 119.1(8) . .
C23 C24 S2 121.5(8) . .
C24 C25 C26 121.2(10) . .
C25 C26 C21 119.4(9) . .
C25 C26 C10 120.5(9) . .
C21 C26 C10 120.0(9) . .
O21 S2 O22 113.7(6) . .
O21 S2 O23 111.6(6) . .
O22 S2 O23 110.6(7) . .
O21 S2 C24 107.8(5) . .
O22 S2 C24 106.5(5) . .
O23 S2 C24 106.2(5) . .
C22 C20 C36 114.0(8) . .
O3 C31 C32 118.7(9) . .
O3 C31 C36 121.1(9) . .
C32 C31 C36 120.2(10) . .
C31 C32 C33 120.1(10) . .
C31 C32 C30 120.4(10) . .
C33 C32 C30 119.2(9) . .
C32 C33 C34 120.0(10) . .
C35 C34 C33 119.5(10) . .
C35 C34 S3 120.4(9) . .
C33 C34 S3 119.8(9) . .
C36 C35 C34 121.0(10) . .
C35 C36 C31 119.0(9) . .
C35 C36 C20 120.0(9) . .
C31 C36 C20 121.0(9) . .
O32 S3 O31 115.0(9) . .
O32 S3 O33 114.1(9) . .
O31 S3 O33 107.4(8) . .
O32 S3 C34 106.3(6) . .
O31 S3 C34 107.4(6) . .
O33 S3 C34 106.1(6) . .
C46 C30 C32 113.2(9) . .
O4 C41 C42 118.3(10) . .
O4 C41 C46 120.8(10) . .
C42 C41 C46 120.9(11) . .
C43 C42 C41 118.7(10) . .
C43 C42 C40 119.8(10) . .
C41 C42 C40 121.4(10) . .
C42 C43 C44 120.8(11) . .
C45 C44 C43 118.8(11) . .
C45 C44 S4 121.2(9) . .
C43 C44 S4 120.1(9) . .
C46 C45 C44 122.5(11) . .
C45 C46 C41 118.1(10) . .
C45 C46 C30 122.2(10) . .
C41 C46 C30 119.7(10) . .
O43 S4 O42 114.0(7) . .
O43 S4 O41 113.0(8) . .
O42 S4 O41 109.9(7) . .
O43 S4 C44 106.0(5) . .
O42 S4 C44 105.8(6) . .
O41 S4 C44 107.6(6) . .
C16 C40 C42 109.5(8) . .
C2 N1 C4 108.5(11) . .
C2 N1 C1 125.4(12) . .
C4 N1 C1 126.1(11) . .
C2 N2 C3 109.5(11) . .
C2 N2 C5 125.7(11) . .
C3 N2 C5 124.8(12) . .
N1 C2 N2 109.4(11) . .
N2 C3 C4 106.9(12) . .
C3 C4 N1 105.5(12) . .
N2 C5 C6 109.6(10) . .
C8 C6 C7 115.9(14) . .
C8 C6 C5 121.5(14) . .
C7 C6 C5 122.4(13) . .
C7 C7 C6 122.5(9) 4_565 .
C6 C8 C8 121.4(10) . 4_565
C41A P1A C21A 109.6(5) . .
C41A P1A C31A 110.7(4) . .
C21A P1A C31A 108.5(5) . .
C41A P1A C10A 110.6(4) . .
C21A P1A C10A 110.7(4) . .
C31A P1A C10A 106.7(5) . .
C11A C10A P1A 115.4(7) . .
C16A C11A C12A 118.4(9) . .
C16A C11A C10A 121.2(9) . .
C12A C11A C10A 120.4(9) . .
C13A C12A C11A 118.9(10) . .
C14A C13A C12A 121.8(10) . .
C13A C14A C15A 120.2(10) . .
C14A C15A C16A 119.3(10) . .
C15A C16A C11A 121.4(10) . .
C26A C21A C22A 119.8(10) . .
C26A C21A P1A 120.5(9) . .
C22A C21A P1A 119.7(8) . .
C23A C22A C21A 118.5(10) . .
C22A C23A C24A 120.0(12) . .
C25A C24A C23A 121.0(11) . .
C24A C25A C26A 119.8(10) . .
C25A C26A C21A 120.8(11) . .
C32A C31A C36A 120.0(9) . .
C32A C31A P1A 121.1(7) . .
C36A C31A P1A 118.8(8) . .
C31A C32A C33A 120.8(9) . .
C32A C33A C34A 119.3(11) . .
C35A C34A C33A 119.4(10) . .
C36A C35A C34A 121.2(10) . .
C35A C36A C31A 119.3(10) . .
C42A C41A C46A 118.8(9) . .
C42A C41A P1A 120.9(8) . .
C46A C41A P1A 120.1(7) . .
C43A C42A C41A 120.3(10) . .
C44A C43A C42A 120.9(10) . .
C43A C44A C45A 120.0(10) . .
C46A C45A C44A 119.8(10) . .
C45A C46A C41A 120.2(10) . .
C31B P1B C10B 109.6(6) . .
C31B P1B C21B 112.9(5) . .
C10B P1B C21B 108.4(5) . .
C31B P1B C41B 107.2(6) . .
C10B P1B C41B 111.1(5) . .
C21B P1B C41B 107.6(6) . .
C11B C10B P1B 112.0(8) . .
C16B C11B C12B 118.9(11) . .
C16B C11B C10B 120.2(9) . .
C12B C11B C10B 120.7(9) . .
C13B C12B C11B 121.1(10) . .
C12B C13B C14B 119.8(11) . .
C13B C14B C15B 118.3(12) . .
C16B C15B C14B 121.3(11) . .
C15B C16B C11B 120.5(11) . .
C22B C21B C26B 119.6(11) . .
C22B C21B P1B 121.7(8) . .
C26B C21B P1B 118.6(10) . .
C23B C22B C21B 121.3(12) . .
C22B C23B C24B 119.6(13) . .
C25B C24B C23B 119.6(12) . .
C24B C25B C26B 122.1(11) . .
C21B C26B C25B 117.7(12) . .
C36B C31B C32B 118.2(13) . .
C36B C31B P1B 121.1(12) . .
C32B C31B P1B 120.6(10) . .
C31B C32B C33B 118.7(15) . .
C34B C33B C32B 120.5(18) . .
C35B C34B C33B 120.4(18) . .
C34B C35B C36B 120.3(17) . .
C31B C36B C35B 121.8(15) . .
C46B C41B C42B 120.9(12) . .
C46B C41B P1B 121.1(10) . .
C42B C41B P1B 117.4(11) . .
C41B C42B C43B 118.0(13) . .
C44B C43B C42B 119.8(13) . .
C43B C44B C45B 119.9(13) . .
C46B C45B C44B 121.9(16) . .
C45B C46B C41B 119.4(15) . .
O01W Gd1 O02W 71.5(6) . 4_565
O01W Gd1 O02W 71.5(6) . .
O02W Gd1 O02W 91.0(8) 4_565 .
O01W Gd1 O03W 73.0(7) . .
O02W Gd1 O03W 144.5(7) 4_565 .
O02W Gd1 O03W 79.2(7) . .
O01W Gd1 O03W 73.0(7) . 4_565
O02W Gd1 O03W 79.2(7) 4_565 4_565
O02W Gd1 O03W 144.5(7) . 4_565
O03W Gd1 O03W 89.1(12) . 4_565
O01W Gd1 O36W 130.4(14) . .
O02W Gd1 O36W 74.4(10) 4_565 .
O02W Gd1 O36W 74.4(9) . .
O03W Gd1 O36W 133.2(7) . .
O03W Gd1 O36W 133.2(7) 4_565 .
O01W Gd1 O04W 137.9(6) . .
O02W Gd1 O04W 140.3(8) 4_565 .
O02W Gd1 O04W 79.8(8) . .
O03W Gd1 O04W 71.8(9) . .
O03W Gd1 O04W 128.2(9) 4_565 .
O36W Gd1 O04W 66.0(11) . .
O01W Gd1 O04W 137.9(6) . 4_565
O02W Gd1 O04W 79.8(8) 4_565 4_565
O02W Gd1 O04W 140.3(8) . 4_565
O03W Gd1 O04W 128.2(9) . 4_565
O03W Gd1 O04W 71.8(9) 4_565 4_565
O36W Gd1 O04W 66.0(11) . 4_565
O04W Gd1 O04W 83.1(13) . 4_565
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 C11 1.365(12) .
C11 C16 1.397(14) .
C11 C12 1.406(14) .
C12 C13 1.333(15) .
C12 C10 1.524(13) .
C13 C14 1.398(14) .
C14 C15 1.375(15) .
C14 S1 1.777(13) .
C15 C16 1.415(16) .
C16 C40 1.513(14) .
S1 O12 1.465(9) .
S1 O11 1.471(9) .
S1 O11' 1.472(9) .
S1 O13' 1.479(9) .
S1 O12' 1.490(9) .
S1 O13 1.501(9) .
C10 C26 1.521(13) .
O2 C21 1.321(12) .
C21 C22 1.418(13) .
C21 C26 1.419(14) .
C22 C23 1.392(14) .
C22 C20 1.493(13) .
C23 C24 1.403(14) .
C24 C25 1.390(13) .
C24 S2 1.753(11) .
C25 C26 1.392(14) .
S2 O21 1.430(8) .
S2 O22 1.436(9) .
S2 O23 1.448(9) .
C20 C36 1.536(13) .
O3 C31 1.361(12) .
C31 C32 1.378(13) .
C31 C36 1.408(13) .
C32 C33 1.388(15) .
C32 C30 1.561(14) .
C33 C34 1.391(15) .
C34 C35 1.387(14) .
C34 S3 1.752(11) .
C35 C36 1.381(14) .
S3 O32 1.410(11) .
S3 O31 1.416(9) .
S3 O33 1.450(11) .
C30 C46 1.528(15) .
O4 C41 1.363(13) .
C41 C42 1.403(15) .
C41 C46 1.414(14) .
C42 C43 1.397(15) .
C42 C40 1.536(14) .
C43 C44 1.402(15) .
C44 C45 1.387(15) .
C44 S4 1.744(12) .
C45 C46 1.378(15) .
S4 O43 1.415(9) .
S4 O42 1.422(10) .
S4 O41 1.434(10) .
N1 C2 1.294(14) .
N1 C4 1.390(15) .
N1 C1 1.492(16) .
N2 C2 1.315(15) .
N2 C3 1.339(15) .
N2 C5 1.497(14) .
C3 C4 1.364(18) .
C5 C6 1.501(17) .
C6 C8 1.310(19) .
C6 C7 1.359(18) .
C7 C7 1.33(3) 4_565
C8 C8 1.42(3) 4_565
P1A C41A 1.764(10) .
P1A C21A 1.787(10) .
P1A C31A 1.803(10) .
P1A C10A 1.818(9) .
C10A C11A 1.509(13) .
C11A C16A 1.390(13) .
C11A C12A 1.417(13) .
C12A C13A 1.383(14) .
C13A C14A 1.363(15) .
C14A C15A 1.380(14) .
C15A C16A 1.387(14) .
C21A C26A 1.397(13) .
C21A C22A 1.410(14) .
C22A C23A 1.390(15) .
C23A C24A 1.406(15) .
C24A C25A 1.360(15) .
C25A C26A 1.376(14) .
C31A C32A 1.370(14) .
C31A C36A 1.406(12) .
C32A C33A 1.390(14) .
C33A C34A 1.398(14) .
C34A C35A 1.390(15) .
C35A C36A 1.370(14) .
C41A C42A 1.406(13) .
C41A C46A 1.408(14) .
C42A C43A 1.372(13) .
C43A C44A 1.372(15) .
C44A C45A 1.405(14) .
C45A C46A 1.378(13) .
P1B C31B 1.766(13) .
P1B C10B 1.795(11) .
P1B C21B 1.800(11) .
P1B C41B 1.807(13) .
C10B C11B 1.520(15) .
C11B C16B 1.371(14) .
C11B C12B 1.400(14) .
C12B C13B 1.370(15) .
C13B C14B 1.389(15) .
C14B C15B 1.405(16) .
C15B C16B 1.359(16) .
C21B C22B 1.385(16) .
C21B C26B 1.407(14) .
C22B C23B 1.368(15) .
C23B C24B 1.415(16) .
C24B C25B 1.337(17) .
C25B C26B 1.419(16) .
C31B C36B 1.382(16) .
C31B C32B 1.392(18) .
C32B C33B 1.411(19) .
C33B C34B 1.39(2) .
C34B C35B 1.32(2) .
C35B C36B 1.393(19) .
C41B C46B 1.375(18) .
C41B C42B 1.396(15) .
C42B C43B 1.405(16) .
C43B C44B 1.36(2) .
C44B C45B 1.381(19) .
C45B C46B 1.334(17) .
Gd1 O01W 2.34(3) .
Gd1 O02W 2.340(18) 4_565
Gd1 O02W 2.340(18) .
Gd1 O03W 2.40(3) .
Gd1 O03W 2.40(2) 4_565
Gd1 O36W 2.41(5) .
Gd1 O04W 2.48(3) .
Gd1 O04W 2.48(3) 4_565
