#------------------------------------------------------------------------------
#$Date: 2016-08-07 11:16:42 +0300 (Sun, 07 Aug 2016) $
#$Revision: 185199 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/34/7223404.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_7223404
loop_
_publ_author_name
'Ling, Irene'
'Sobolev, Alexandre N.'
'Raston, Colin L.'
_publ_section_title
;
 Gadolinium(iii)-mediated multi-component confinement of imidazolium
 cations in p-sulfonated calix[4]arene
;
_journal_issue                   26
_journal_name_full               CrystEngComm
_journal_page_first              4929
_journal_paper_doi               10.1039/C5CE01920F
_journal_volume                  18
_journal_year                    2016
_chemical_formula_moiety
'C56 H47 Gd O36 S8, Gd H16 O8, C8 H15 N2, 2(C25 H22 O P), H2 O'
_chemical_formula_sum            'C114 H124 Gd2 N2 O47 P2 S8'
_chemical_formula_weight         2907.06
_space_group_crystal_system      orthorhombic
_space_group_IT_number           48
_space_group_name_Hall           '-P 2ab 2bc'
_space_group_name_H-M_alt        'P n n n'
_symmetry_space_group_name_Hall  '-P 2ab 2bc'
_symmetry_space_group_name_H-M   'P n n n :2'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2015-10-15 deposited with the CCDC.
2015-11-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.3714(3)
_cell_length_b                   13.3655(2)
_cell_length_c                   37.5272(6)
_cell_measurement_reflns_used    19125
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      67.1
_cell_measurement_theta_min      3.3
_cell_volume                     6205.1(2)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.41 (release 06-05-2009 CrysAlis171 .NET)
(compiled May  6 2009,17:20:42)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.41 (release 06-05-2009 CrysAlis171 .NET)
(compiled May  6 2009,17:20:42)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.41 (release 06-05-2009 CrysAlis171 .NET)
(compiled May  6 2009,17:20:42)
;
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.4738
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Oxford Diffraction Gemini-R Ultra, Ruby CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.1156757524
_diffrn_orient_matrix_UB_12      -0.0358365188
_diffrn_orient_matrix_UB_13      -0.0084310237
_diffrn_orient_matrix_UB_21      -0.0371449830
_diffrn_orient_matrix_UB_22      -0.0335649320
_diffrn_orient_matrix_UB_23      -0.0373773306
_diffrn_orient_matrix_UB_31      0.0277513618
_diffrn_orient_matrix_UB_32      0.1042469470
_diffrn_orient_matrix_UB_33      -0.0149338914
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'Enhance Ultra (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0583
_diffrn_reflns_av_unetI/netI     0.0242
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            80713
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.208
_diffrn_reflns_theta_max         67.208
_diffrn_reflns_theta_min         3.510
_exptl_absorpt_coefficient_mu    9.105
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.61212
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.41 (release 06-05-2009 CrysAlis171 .NET)
(compiled May  6 2009,17:20:42)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.556
_exptl_crystal_description       prism
_exptl_crystal_F_000             2968
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.170
_refine_diff_density_max         1.051
_refine_diff_density_min         -1.029
_refine_diff_density_rms         0.130
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     423
_refine_ls_number_reflns         5560
_refine_ls_number_restraints     192
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.1218
_refine_ls_R_factor_gt           0.1027
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1500P)²+36.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2818
_refine_ls_wR_factor_ref         0.2968
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3999
_reflns_number_total             5560
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5ce01920f1.cif
_cod_data_source_block           240708b
_cod_depositor_comments
'Adding full bibliography for 7223404--7223406.cif.'
_cod_database_code               7223404
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.239
_shelx_estimated_absorpt_t_max   0.307
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-x+1/2, y, -z+1/2'
'x, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'x-1/2, -y, z-1/2'
'-x, y-1/2, z-1/2'
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Gd1 Gd 0.7500 0.2500 0.2500 0.0704(4) Uani 1 4 d DS T P . .
Gd2 Gd 0.7500 0.7500 0.2500 0.0665(4) Uani 1 4 d DS T P . .
O01W O 0.6189(10) 0.3659(8) 0.2698(3) 0.125(3) Uani 1 1 d D . . . .
H01A H 0.576(10) 0.401(10) 0.2572(6) 0.188 Uiso 1 1 d D U . . .
H01B H 0.607(11) 0.385(11) 0.2911(7) 0.188 Uiso 1 1 d D U . . .
O02W O 0.5989(10) 0.8157(6) 0.2808(3) 0.116(3) Uani 1 1 d D . . . .
H02A H 0.573(10) 0.873(5) 0.277(2) 0.173 Uiso 1 1 d D U . . .
H02B H 0.589(10) 0.807(9) 0.3030(9) 0.173 Uiso 1 1 d D U . . .
O03W O 0.6888(9) 0.6197(6) 0.2872(2) 0.102(3) Uani 1 1 d D . . . .
H03A H 0.635(7) 0.583(8) 0.2817(16) 0.153 Uiso 1 1 d D U . . .
H03B H 0.684(11) 0.626(8) 0.3097(5) 0.153 Uiso 1 1 d D U . . .
O04W O 0.2500 0.7500 0.2500 0.078(4) Uani 1 4 d DS T P . .
H04A H 0.216(10) 0.7111(7) 0.264(3) 0.117 Uiso 0.5 1 d D U P . .
O1 O 0.3891(7) 0.1962(9) 0.4429(3) 0.123(3) Uani 1 1 d . U . . .
H1 H 0.3266 0.1718 0.4422 0.184 Uiso 1 1 calc R U . . .
C11 C 0.4441(8) 0.1688(11) 0.4132(3) 0.080(3) Uani 1 1 d . U . . .
C12 C 0.5116(8) 0.2428(9) 0.3983(3) 0.078(3) Uani 1 1 d . . . . .
C13 C 0.5746(8) 0.2168(8) 0.3693(3) 0.070(2) Uani 1 1 d . . . . .
H13 H 0.6210 0.2649 0.3586 0.085 Uiso 1 1 calc R U . . .
C14 C 0.5695(7) 0.1192(6) 0.3558(2) 0.064(2) Uani 1 1 d D . . . .
C15 C 0.4997(8) 0.0503(8) 0.3704(3) 0.074(3) Uani 1 1 d . . . . .
H15 H 0.4953 -0.0147 0.3602 0.088 Uiso 1 1 calc R U . . .
C16 C 0.4367(8) 0.0730(10) 0.3991(3) 0.085(4) Uani 1 1 d . . . . .
S1 S 0.6520(2) 0.0848(2) 0.32014(8) 0.0853(8) Uani 1 1 d D . . . .
O11 O 0.6989(10) 0.1751(7) 0.3050(3) 0.093(2) Uiso 0.5 1 d D . P A 1
O12 O 0.7334(8) 0.0150(9) 0.3342(3) 0.093(2) Uiso 0.5 1 d D . P A 1
O13 O 0.5813(9) 0.0324(9) 0.2941(3) 0.093(2) Uiso 0.5 1 d D . P A 1
O14 O 0.6517(10) 0.1743(7) 0.2962(3) 0.093(2) Uiso 0.5 1 d D . P A 2
O15 O 0.7598(7) 0.0659(10) 0.3342(3) 0.093(2) Uiso 0.5 1 d D . P A 2
O16 O 0.6018(10) 0.0000(7) 0.3024(3) 0.093(2) Uiso 0.5 1 d D . P A 2
C10 C 0.5194(9) 0.3503(10) 0.4114(4) 0.099(4) Uani 1 1 d . U . . .
H10A H 0.5932 0.3754 0.4064 0.119 Uiso 1 1 calc R U . . .
H10B H 0.5091 0.3508 0.4375 0.119 Uiso 1 1 calc R U . . .
O2 O 0.3114(7) 0.3818(7) 0.4412(3) 0.110(3) Uani 1 1 d . U . . .
H2 H 0.3351 0.3231 0.4397 0.165 Uiso 0.75 1 calc R U P . .
C21 C 0.3344(10) 0.4315(10) 0.4113(4) 0.094(4) Uani 1 1 d . U . . .
C22 C 0.2544(8) 0.4974(8) 0.3949(4) 0.086(4) Uani 1 1 d . U . . .
C23 C 0.2778(10) 0.5468(11) 0.3644(4) 0.096(4) Uani 1 1 d . U . . .
H23 H 0.2253 0.5891 0.3537 0.115 Uiso 1 1 calc R U . . .
C24 C 0.3772(8) 0.5355(9) 0.3491(4) 0.093(3) Uani 1 1 d D U . . .
C25 C 0.4542(11) 0.4759(10) 0.3643(4) 0.094(4) Uani 1 1 d . U . . .
H25 H 0.5232 0.4714 0.3534 0.113 Uiso 1 1 calc R U . . .
C26 C 0.4357(8) 0.4239(9) 0.3941(3) 0.084(3) Uani 1 1 d . U . . .
S2 S 0.4067(4) 0.6010(4) 0.30995(16) 0.154(2) Uani 1 1 d D . . . .
O21 O 0.4605(10) 0.6994(8) 0.3198(3) 0.149(3) Uiso 0.75 1 d D . P B 1
O22 O 0.4841(10) 0.5419(10) 0.2875(3) 0.149(3) Uiso 0.75 1 d D . P B 1
O23 O 0.3063(10) 0.6228(10) 0.2894(3) 0.149(3) Uiso 0.75 1 d D . P B 1
O24 O 0.400(3) 0.7109(8) 0.3162(5) 0.149(3) Uiso 0.25 1 d D . P B 2
O25 O 0.5176(15) 0.573(2) 0.2971(6) 0.149(3) Uiso 0.25 1 d D . P B 2
O26 O 0.326(2) 0.571(2) 0.2817(4) 0.149(3) Uiso 0.25 1 d D . P B 2
C20 C 0.1425(11) 0.4996(10) 0.4146(4) 0.108(4) Uani 1 1 d . U . . .
H20A H 0.1537 0.4837 0.4401 0.129 Uiso 1 1 calc R U . . .
H20B H 0.1120 0.5680 0.4131 0.129 Uiso 1 1 calc R U . . .
P1 P 0.7500 0.2500 0.51142(7) 0.0363(5) Uani 1 2 d S T P . .
C31 C 0.6306(6) 0.2344(5) 0.53765(19) 0.0427(16) Uani 1 1 d . . . . .
C32 C 0.5429(6) 0.1877(6) 0.5224(2) 0.0500(18) Uani 1 1 d . . . . .
H32 H 0.5487 0.1597 0.4992 0.060 Uiso 1 1 calc R U . . .
C33 C 0.4461(7) 0.1818(7) 0.5408(3) 0.061(2) Uani 1 1 d . . . . .
H33 H 0.3853 0.1510 0.5300 0.073 Uiso 1 1 calc R U . . .
C34 C 0.4373(8) 0.2204(7) 0.5750(3) 0.070(3) Uani 1 1 d . . . . .
H34A H 0.3714 0.2132 0.5878 0.084 Uiso 0.5 1 calc R U P C 2
C37 C 0.3379(19) 0.2503(19) 0.6319(5) 0.086(7) Uani 0.5 1 d . . P D 1
H37A H 0.2728 0.2213 0.6426 0.130 Uiso 0.5 1 calc R U P D 1
H37B H 0.3332 0.3234 0.6327 0.130 Uiso 0.5 1 calc R U P D 1
H37C H 0.4017 0.2282 0.6452 0.130 Uiso 0.5 1 calc R U P D 1
O37 O 0.3468(10) 0.2175(9) 0.5952(3) 0.063(3) Uani 0.5 1 d . . P D 1
C35 C 0.5240(10) 0.2696(7) 0.5908(3) 0.078(3) Uani 1 1 d . . . . .
H35 H 0.5178 0.2975 0.6140 0.093 Uiso 1 1 calc R U . . .
C36 C 0.6198(8) 0.2767(6) 0.5717(2) 0.062(2) Uani 1 1 d . . . . .
H36 H 0.6795 0.3110 0.5820 0.074 Uiso 1 1 calc R U . . .
C41 C 0.7301(5) 0.3595(5) 0.48447(19) 0.0369(14) Uani 1 1 d . . . . .
C42 C 0.6656(6) 0.4366(5) 0.49764(19) 0.0421(16) Uani 1 1 d . . . . .
H42 H 0.6307 0.4297 0.5201 0.050 Uiso 1 1 calc R U . . .
C43 C 0.6525(7) 0.5236(5) 0.4778(2) 0.0470(17) Uani 1 1 d . . . . .
H43 H 0.6077 0.5757 0.4866 0.056 Uiso 1 1 calc R U . . .
C44 C 0.7038(7) 0.5350(6) 0.4456(2) 0.0523(19) Uani 1 1 d . . . . .
H44 H 0.6944 0.5947 0.4323 0.063 Uiso 1 1 calc R U . . .
C45 C 0.7695(6) 0.4588(6) 0.4326(2) 0.0492(18) Uani 1 1 d . . . . .
H45 H 0.8052 0.4669 0.4104 0.059 Uiso 1 1 calc R U . . .
C46 C 0.7833(5) 0.3714(5) 0.45182(19) 0.0409(15) Uani 1 1 d . . . . .
H46 H 0.8285 0.3197 0.4429 0.049 Uiso 1 1 calc R U . . .
C1 C 0.267(2) 0.226(2) 0.3395(7) 0.078(3) Uiso 0.25 1 d D . P E -1
H1A H 0.3420 0.2272 0.3482 0.117 Uiso 0.25 1 calc R U P E -1
H1B H 0.2495 0.1589 0.3310 0.117 Uiso 0.25 1 calc R U P E -1
H1C H 0.2182 0.2448 0.3589 0.117 Uiso 0.25 1 calc R U P E -1
N1 N 0.2560(16) 0.2970(15) 0.3105(5) 0.078(3) Uiso 0.25 1 d D . P E -1
C2 C 0.3276(16) 0.3085(15) 0.2836(5) 0.078(3) Uiso 0.25 1 d D . P E -1
H2A H 0.3930 0.2724 0.2804 0.094 Uiso 0.25 1 calc R U P E -1
N2 N 0.2894(18) 0.3792(13) 0.2627(5) 0.078(3) Uiso 0.25 1 d D . P E -1
C3 C 0.192(2) 0.4156(17) 0.2755(7) 0.078(3) Uiso 0.25 1 d D . P E -1
H3A H 0.1477 0.4665 0.2654 0.094 Uiso 0.25 1 calc R U P E -1
C4 C 0.1722(16) 0.361(2) 0.3065(6) 0.078(3) Uiso 0.25 1 d D . P E -1
H4A H 0.1116 0.3675 0.3218 0.094 Uiso 0.25 1 calc R U P E -1
C5 C 0.344(3) 0.415(2) 0.2298(6) 0.078(3) Uiso 0.25 1 d D . P E -1
H5A H 0.4205 0.4286 0.2354 0.094 Uiso 0.25 1 calc R U P E -1
H5B H 0.3102 0.4790 0.2226 0.094 Uiso 0.25 1 calc R U P E -1
C6 C 0.3392(19) 0.344(3) 0.1988(6) 0.078(3) Uiso 0.25 1 d D . P E -1
H6A H 0.3925 0.2897 0.2024 0.094 Uiso 0.25 1 calc R U P E -1
H6B H 0.3586 0.3801 0.1767 0.094 Uiso 0.25 1 calc R U P E -1
C7 C 0.228(2) 0.300(3) 0.1949(9) 0.078(3) Uiso 0.25 1 d D . P E -1
H7A H 0.1741 0.3542 0.1945 0.094 Uiso 0.25 1 calc R U P E -1
H7B H 0.2127 0.2566 0.2157 0.094 Uiso 0.25 1 calc R U P E -1
C8 C 0.217(3) 0.238(4) 0.1608(9) 0.078(3) Uiso 0.25 1 d D . P E -1
H8A H 0.1430 0.2115 0.1590 0.117 Uiso 0.25 1 calc R U P E -1
H8B H 0.2681 0.1816 0.1615 0.117 Uiso 0.25 1 calc R U P E -1
H8C H 0.2324 0.2797 0.1401 0.117 Uiso 0.25 1 calc R U P E -1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -8.8380 11.9157 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O14 Gd1 O14 84.8(6) . 2_655
O14 Gd1 O14 117.6(6) . 4
O14 Gd1 O14 128.9(5) 2_655 4
O14 Gd1 O14 128.9(5) . 3_655
O14 Gd1 O14 117.6(6) 2_655 3_655
O14 Gd1 O14 84.8(6) 4 3_655
O14 Gd1 O01W 66.1(4) . 4
O14 Gd1 O01W 150.6(4) 2_655 4
O14 Gd1 O01W 72.2(4) 4 4
O14 Gd1 O01W 80.8(4) 3_655 4
O14 Gd1 O01W 150.6(4) . 3_655
O14 Gd1 O01W 66.1(4) 2_655 3_655
O14 Gd1 O01W 80.8(4) 4 3_655
O14 Gd1 O01W 72.2(4) 3_655 3_655
O01W Gd1 O01W 143.3(5) 4 3_655
O14 Gd1 O01W 80.8(4) . 2_655
O14 Gd1 O01W 72.2(4) 2_655 2_655
O14 Gd1 O01W 150.6(4) 4 2_655
O14 Gd1 O01W 66.1(4) 3_655 2_655
O01W Gd1 O01W 98.1(6) 4 2_655
O01W Gd1 O01W 93.3(6) 3_655 2_655
O14 Gd1 O01W 72.2(4) . .
O14 Gd1 O01W 80.8(4) 2_655 .
O14 Gd1 O01W 66.1(4) 4 .
O14 Gd1 O01W 150.6(4) 3_655 .
O01W Gd1 O01W 93.3(6) 4 .
O01W Gd1 O01W 98.1(6) 3_655 .
O01W Gd1 O01W 143.3(5) 2_655 .
O01W Gd1 O11 137.0(4) 4 2_655
O01W Gd1 O11 79.4(4) 3_655 2_655
O01W Gd1 O11 79.6(4) 2_655 2_655
O01W Gd1 O11 68.5(4) . 2_655
O01W Gd1 O11 68.5(4) 4 3_655
O01W Gd1 O11 79.6(4) 3_655 3_655
O01W Gd1 O11 79.4(4) 2_655 3_655
O01W Gd1 O11 137.0(4) . 3_655
O11 Gd1 O11 149.2(6) 2_655 3_655
O01W Gd1 O11 79.6(4) 4 4
O01W Gd1 O11 68.5(4) 3_655 4
O01W Gd1 O11 137.0(4) 2_655 4
O01W Gd1 O11 79.4(4) . 4
O11 Gd1 O11 130.3(5) 2_655 4
O11 Gd1 O11 59.6(6) 3_655 4
O01W Gd1 O11 79.4(4) 4 .
O01W Gd1 O11 137.0(4) 3_655 .
O01W Gd1 O11 68.5(4) 2_655 .
O01W Gd1 O11 79.6(4) . .
O11 Gd1 O11 59.6(6) 2_655 .
O11 Gd1 O11 130.3(5) 3_655 .
O11 Gd1 O11 149.2(6) 4 .
O03W Gd2 O03W 142.5(5) 2_665 3_655
O03W Gd2 O03W 84.7(5) 2_665 4_565
O03W Gd2 O03W 107.4(4) 3_655 4_565
O03W Gd2 O03W 107.4(4) 2_665 .
O03W Gd2 O03W 84.7(5) 3_655 .
O03W Gd2 O03W 142.5(5) 4_565 .
O03W Gd2 O02W 72.0(4) 2_665 .
O03W Gd2 O02W 144.8(4) 3_655 .
O03W Gd2 O02W 76.2(3) 4_565 .
O03W Gd2 O02W 74.4(3) . .
O03W Gd2 O02W 144.8(4) 2_665 4_565
O03W Gd2 O02W 72.0(4) 3_655 4_565
O03W Gd2 O02W 74.4(3) 4_565 4_565
O03W Gd2 O02W 76.2(3) . 4_565
O02W Gd2 O02W 75.6(6) . 4_565
O03W Gd2 O02W 74.4(3) 2_665 2_665
O03W Gd2 O02W 76.2(3) 3_655 2_665
O03W Gd2 O02W 144.8(4) 4_565 2_665
O03W Gd2 O02W 72.0(4) . 2_665
O02W Gd2 O02W 121.5(6) . 2_665
O02W Gd2 O02W 136.5(4) 4_565 2_665
O03W Gd2 O02W 76.2(3) 2_665 3_655
O03W Gd2 O02W 74.4(3) 3_655 3_655
O03W Gd2 O02W 72.0(4) 4_565 3_655
O03W Gd2 O02W 144.8(4) . 3_655
O02W Gd2 O02W 136.5(4) . 3_655
O02W Gd2 O02W 121.5(6) 4_565 3_655
O02W Gd2 O02W 75.6(6) 2_665 3_655
Gd1 O01W H01A 127.8(11) . .
Gd1 O01W H01B 127.7(11) . .
H01A O01W H01B 104.4(13) . .
Gd2 O02W H02A 123(5) . .
Gd2 O02W H02B 123(5) . .
H02A O02W H02B 104.5(13) . .
Gd2 O03W H03A 122(4) . .
Gd2 O03W H03B 122(4) . .
H03A O03W H03B 104.4(13) . .
C11 O1 H1 109.5 . .
O1 C11 C16 121.9(12) . .
O1 C11 C12 115.7(13) . .
C16 C11 C12 122.4(10) . .
C13 C12 C11 118.1(10) . .
C13 C12 C10 117.0(11) . .
C11 C12 C10 124.9(11) . .
C12 C13 C14 119.5(10) . .
C12 C13 H13 120.2 . .
C14 C13 H13 120.2 . .
C15 C14 C13 120.4(10) . .
C15 C14 S1 119.8(8) . .
C13 C14 S1 119.8(7) . .
C16 C15 C14 121.7(11) . .
C16 C15 H15 119.2 . .
C14 C15 H15 119.2 . .
C15 C16 C11 117.9(10) . .
C15 C16 C20 122.4(13) . 2
C11 C16 C20 119.6(12) . 2
O16 S1 O15 115.0(5) . .
O11 S1 O12 113.2(5) . .
O11 S1 O13 111.7(5) . .
O12 S1 O13 109.9(5) . .
O16 S1 O14 110.3(5) . .
O15 S1 O14 111.0(5) . .
O16 S1 C14 107.8(5) . .
O11 S1 C14 108.2(5) . .
O15 S1 C14 107.7(5) . .
O12 S1 C14 107.0(5) . .
O13 S1 C14 106.4(5) . .
O14 S1 C14 104.4(4) . .
S1 O11 Gd1 142.5(7) . .
S1 O14 Gd1 141.9(7) . .
C12 C10 C26 114.6(8) . .
C12 C10 H10A 108.6 . .
C26 C10 H10A 108.6 . .
C12 C10 H10B 108.6 . .
C26 C10 H10B 108.6 . .
H10A C10 H10B 107.6 . .
C21 O2 H2 109.5 . .
O2 C21 C26 122.5(13) . .
O2 C21 C22 120.6(12) . .
C26 C21 C22 116.9(14) . .
C23 C22 C21 120.4(12) . .
C23 C22 C20 125.3(12) . .
C21 C22 C20 114.2(15) . .
C22 C23 C24 119.7(14) . .
C22 C23 H23 120.1 . .
C24 C23 H23 120.1 . .
C23 C24 C25 121.0(16) . .
C23 C24 S2 119.1(11) . .
C25 C24 S2 119.9(10) . .
C26 C25 C24 122.3(13) . .
C26 C25 H25 118.8 . .
C24 C25 H25 118.8 . .
C25 C26 C21 119.8(12) . .
C25 C26 C10 123.9(11) . .
C21 C26 C10 116.3(13) . .
O23 S2 O22 110.0(6) . .
O24 S2 O25 110.4(7) . .
O24 S2 O26 109.3(7) . .
O25 S2 O26 108.3(7) . .
O23 S2 O21 108.8(6) . .
O22 S2 O21 108.2(6) . .
O24 S2 C24 110.4(7) . .
O23 S2 C24 111.1(6) . .
O22 S2 C24 110.0(6) . .
O25 S2 C24 109.6(6) . .
O26 S2 C24 108.7(6) . .
O21 S2 C24 108.7(5) . .
C16 C20 C22 112.4(8) 2 .
C16 C20 H20A 109.1 2 .
C22 C20 H20A 109.1 . .
C16 C20 H20B 109.1 2 .
C22 C20 H20B 109.1 . .
H20A C20 H20B 107.9 . .
C31 P1 C31 113.2(5) 2_655 .
C31 P1 C41 107.0(3) 2_655 2_655
C31 P1 C41 109.2(3) . 2_655
C31 P1 C41 109.2(3) 2_655 .
C31 P1 C41 107.0(3) . .
C41 P1 C41 111.5(5) 2_655 .
C32 C31 C36 119.1(8) . .
C32 C31 P1 118.3(6) . .
C36 C31 P1 122.2(7) . .
C31 C32 C33 119.9(8) . .
C31 C32 H32 120.0 . .
C33 C32 H32 120.0 . .
C32 C33 C34 120.6(9) . .
C32 C33 H33 119.7 . .
C34 C33 H33 119.7 . .
O37 C34 C33 124.9(11) . .
O37 C34 C35 114.4(10) . .
C33 C34 C35 120.7(8) . .
C33 C34 H34A 119.7 . .
C35 C34 H34A 119.7 . .
O37 C37 H37A 109.5 . .
O37 C37 H37B 109.5 . .
H37A C37 H37B 109.5 . .
O37 C37 H37C 109.5 . .
H37A C37 H37C 109.5 . .
H37B C37 H37C 109.5 . .
C34 O37 C37 125.9(14) . .
C36 C35 C34 118.1(10) . .
C36 C35 H35 121.0 . .
C34 C35 H35 121.0 . .
C35 C36 C31 121.5(9) . .
C35 C36 H36 119.2 . .
C31 C36 H36 119.2 . .
C42 C41 C46 119.7(6) . .
C42 C41 P1 118.8(5) . .
C46 C41 P1 121.4(5) . .
C43 C42 C41 119.7(7) . .
C43 C42 H42 120.2 . .
C41 C42 H42 120.2 . .
C44 C43 C42 120.7(7) . .
C44 C43 H43 119.6 . .
C42 C43 H43 119.6 . .
C43 C44 C45 119.8(7) . .
C43 C44 H44 120.1 . .
C45 C44 H44 120.1 . .
C46 C45 C44 120.5(7) . .
C46 C45 H45 119.8 . .
C44 C45 H45 119.8 . .
C45 C46 C41 119.6(7) . .
C45 C46 H46 120.2 . .
C41 C46 H46 120.2 . .
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 . .
C2 N1 C4 110.3(5) . .
C2 N1 C1 125.0(4) . .
C4 N1 C1 124.8(4) . .
N2 C2 N1 107.0(3) . .
N2 C2 H2A 126.5 . .
N1 C2 H2A 126.5 . .
C2 N2 C3 110.9(5) . .
C2 N2 C5 124.3(19) . .
C3 N2 C5 124.8(18) . .
N2 C3 C4 104.9(5) . .
N2 C3 H3A 127.6 . .
C4 C3 H3A 127.6 . .
N1 C4 C3 106.9(5) . .
N1 C4 H4A 126.5 . .
C3 C4 H4A 126.5 . .
N2 C5 C6 115.1(6) . .
N2 C5 H5A 108.5 . .
C6 C5 H5A 108.5 . .
N2 C5 H5B 108.5 . .
C6 C5 H5B 108.5 . .
H5A C5 H5B 107.5 . .
C5 C6 C7 111.1(5) . .
C5 C6 H6A 109.4 . .
C7 C6 H6A 109.4 . .
C5 C6 H6B 109.4 . .
C7 C6 H6B 109.4 . .
H6A C6 H6B 108.0 . .
C6 C7 C8 112.3(5) . .
C6 C7 H7A 109.1 . .
C8 C7 H7A 109.1 . .
C6 C7 H7B 109.1 . .
C8 C7 H7B 109.1 . .
H7A C7 H7B 107.9 . .
C7 C8 H8A 109.5 . .
C7 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C7 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Gd1 O14 2.346(9) .
Gd1 O14 2.346(9) 2_655
Gd1 O14 2.346(9) 4
Gd1 O14 2.346(9) 3_655
Gd1 O01W 2.363(9) 4
Gd1 O01W 2.363(9) 3_655
Gd1 O01W 2.363(9) 2_655
Gd1 O01W 2.363(9) .
Gd1 O11 2.381(9) 2_655
Gd1 O11 2.381(9) 3_655
Gd1 O11 2.381(9) 4
Gd1 O11 2.381(9) .
Gd2 O03W 2.357(8) 2_665
Gd2 O03W 2.357(8) 3_655
Gd2 O03W 2.357(8) 4_565
Gd2 O03W 2.357(8) .
Gd2 O02W 2.367(9) .
Gd2 O02W 2.367(9) 4_565
Gd2 O02W 2.367(9) 2_665
Gd2 O02W 2.367(9) 3_655
O01W H01A 0.850(5) .
O01W H01B 0.850(5) .
O02W H02A 0.850(5) .
O02W H02B 0.850(5) .
O03W H03A 0.850(5) .
O03W H03B 0.850(5) .
O04W H04A 0.850(4) .
O1 C11 1.356(14) .
O1 H1 0.8400 .
C11 C16 1.388(17) .
C11 C12 1.409(16) .
C12 C13 1.382(15) .
C12 C10 1.522(16) .
C13 C14 1.401(13) .
C13 H13 0.9500 .
C14 C15 1.377(12) .
C14 S1 1.744(11) .
C15 C16 1.364(16) .
C15 H15 0.9500 .
C16 C20 1.497(16) 2
S1 O16 1.454(8) .
S1 O11 1.454(8) .
S1 O15 1.456(8) .
S1 O12 1.471(8) .
S1 O13 1.487(8) .
S1 O14 1.497(8) .
C10 C26 1.568(17) .
C10 H10A 0.9900 .
C10 H10B 0.9900 .
O2 C21 1.334(17) .
O2 H2 0.8400 .
C21 C26 1.413(17) .
C21 C22 1.461(18) .
C22 C23 1.35(2) .
C22 C20 1.570(17) .
C23 C24 1.366(17) .
C23 H23 0.9500 .
C24 C25 1.367(18) .
C24 S2 1.747(17) .
C25 C26 1.337(18) .
C25 H25 0.9500 .
S2 O24 1.490(10) .
S2 O23 1.491(10) .
S2 O22 1.502(10) .
S2 O25 1.503(10) .
S2 O26 1.514(10) .
S2 O21 1.519(10) .
C20 C16 1.497(16) 2
C20 H20A 0.9900 .
C20 H20B 0.9900 .
P1 C31 1.788(8) 2_655
P1 C31 1.788(8) .
P1 C41 1.796(7) 2_655
P1 C41 1.796(7) .
C31 C32 1.377(11) .
C31 C36 1.405(12) .
C32 C33 1.385(11) .
C32 H32 0.9500 .
C33 C34 1.387(14) .
C33 H33 0.9500 .
C34 O37 1.353(14) .
C34 C35 1.390(16) .
C34 H34A 0.9500 .
C37 O37 1.45(2) .
C37 H37A 0.9800 .
C37 H37B 0.9800 .
C37 H37C 0.9800 .
C35 C36 1.388(13) .
C35 H35 0.9500 .
C36 H36 0.9500 .
C41 C42 1.394(10) .
C41 C46 1.400(10) .
C42 C43 1.390(10) .
C42 H42 0.9500 .
C43 C44 1.372(12) .
C43 H43 0.9500 .
C44 C45 1.392(13) .
C44 H44 0.9500 .
C45 C46 1.384(11) .
C45 H45 0.9500 .
C46 H46 0.9500 .
C1 N1 1.449(5) .
C1 H1A 0.9800 .
C1 H1B 0.9800 .
C1 H1C 0.9800 .
N1 C2 1.351(5) .
N1 C4 1.354(5) .
C2 N2 1.316(5) .
C2 H2A 0.9500 .
N2 C3 1.390(5) .
N2 C5 1.484(5) .
C3 C4 1.392(5) .
C3 H3A 0.9500 .
C4 H4A 0.9500 .
C5 C6 1.503(5) .
C5 H5A 0.9900 .
C5 H5B 0.9900 .
C6 C7 1.503(5) .
C6 H6A 0.9900 .
C6 H6B 0.9900 .
C7 C8 1.530(5) .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
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
O01W H01A O13 0.850(5) 2.13(7) 2.797(16) 136(9) 4
O01W H01A O22 0.850(5) 2.48(4) 2.958(14) 117(3) .
O01W H01B O15 0.850(5) 2.40(12) 2.986(17) 127(12) 2_655
O02W H02A O13 0.850(5) 2.23(10) 2.947(14) 143(14) 1_565
O02W H02A O16 0.850(5) 1.98(12) 2.594(12) 128(13) 1_565
O03W H03A O22 0.850(5) 1.96(6) 2.738(16) 152(12) .
O03W H03A O25 0.850(5) 1.57(9) 2.24(2) 134(11) .
O03W H03B O12 0.850(5) 2.34(14) 2.699(14) 106(11) 2_655
O03W H03B O15 0.850(5) 2.82(13) 3.110(15) 102(10) 2_655
O04W H04A O23 0.850(4) 1.89(13) 2.358(11) 113(11) .
O04W H04A O24 0.850(4) 2.64(3) 3.14(3) 119.0(11) 2_565
O1 H1 O2 0.84 1.85 2.691(14) 179.5 2
O2 H2 O1 0.84 1.83 2.661(15) 172.2 .
C37 H37C O21 0.98 2.36 3.16(3) 138.0 5_666
C35 H35 O21 0.95 2.50 3.386(18) 155.3 5_666
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
O1 C11 C12 C13 176.0(9) . .
C16 C11 C12 C13 -2.0(14) . .
O1 C11 C12 C10 -4.9(14) . .
C16 C11 C12 C10 177.1(9) . .
C11 C12 C13 C14 0.0(14) . .
C10 C12 C13 C14 -179.1(8) . .
C12 C13 C14 C15 2.2(13) . .
C12 C13 C14 S1 -177.9(7) . .
C13 C14 C15 C16 -2.6(13) . .
S1 C14 C15 C16 177.5(7) . .
C14 C15 C16 C11 0.6(13) . .
C14 C15 C16 C20 177.8(9) . 2
O1 C11 C16 C15 -176.2(8) . .
C12 C11 C16 C15 1.6(14) . .
O1 C11 C16 C20 6.5(14) . 2
C12 C11 C16 C20 -175.6(9) . 2
C15 C14 S1 O16 23.3(9) . .
C13 C14 S1 O16 -156.7(8) . .
C15 C14 S1 O11 167.7(8) . .
C13 C14 S1 O11 -12.3(9) . .
C15 C14 S1 O15 -101.4(9) . .
C13 C14 S1 O15 78.7(9) . .
C15 C14 S1 O12 -70.0(8) . .
C13 C14 S1 O12 110.0(8) . .
C15 C14 S1 O13 47.5(9) . .
C13 C14 S1 O13 -132.5(8) . .
C15 C14 S1 O14 140.6(8) . .
C13 C14 S1 O14 -39.4(9) . .
O12 S1 O11 Gd1 98.7(12) . .
O13 S1 O11 Gd1 -26.0(14) . .
C14 S1 O11 Gd1 -142.8(10) . .
O16 S1 O14 Gd1 -84.7(13) . .
O15 S1 O14 Gd1 44.0(14) . .
C14 S1 O14 Gd1 159.7(10) . .
C13 C12 C10 C26 91.1(13) . .
C11 C12 C10 C26 -88.0(14) . .
O2 C21 C22 C23 -179.3(10) . .
C26 C21 C22 C23 0.8(14) . .
O2 C21 C22 C20 -2.0(13) . .
C26 C21 C22 C20 178.0(8) . .
C21 C22 C23 C24 -0.5(16) . .
C20 C22 C23 C24 -177.4(10) . .
C22 C23 C24 C25 -0.8(18) . .
C22 C23 C24 S2 -179.3(8) . .
C23 C24 C25 C26 1.9(18) . .
S2 C24 C25 C26 -179.6(8) . .
C24 C25 C26 C21 -1.6(17) . .
C24 C25 C26 C10 176.6(10) . .
O2 C21 C26 C25 -179.7(10) . .
C22 C21 C26 C25 0.3(14) . .
O2 C21 C26 C10 2.0(14) . .
C22 C21 C26 C10 -178.0(8) . .
C12 C10 C26 C25 -90.0(15) . .
C12 C10 C26 C21 88.2(13) . .
C23 C24 S2 O24 61.0(17) . .
C25 C24 S2 O24 -117.4(17) . .
C23 C24 S2 O23 -26.8(11) . .
C25 C24 S2 O23 154.7(10) . .
C23 C24 S2 O22 -148.8(10) . .
C25 C24 S2 O22 32.7(11) . .
C23 C24 S2 O25 -177.1(17) . .
C25 C24 S2 O25 4.4(17) . .
C23 C24 S2 O26 -58.9(17) . .
C25 C24 S2 O26 122.7(17) . .
C23 C24 S2 O21 92.9(10) . .
C25 C24 S2 O21 -85.6(10) . .
C23 C22 C20 C16 83.0(16) . 2
C21 C22 C20 C16 -94.1(14) . 2
C31 P1 C31 C32 -157.4(6) 2_655 .
C41 P1 C31 C32 -38.4(6) 2_655 .
C41 P1 C31 C32 82.3(6) . .
C31 P1 C31 C36 29.1(6) 2_655 .
C41 P1 C31 C36 148.1(6) 2_655 .
C41 P1 C31 C36 -91.1(7) . .
C36 C31 C32 C33 -0.9(11) . .
P1 C31 C32 C33 -174.6(5) . .
C31 C32 C33 C34 -1.5(12) . .
C32 C33 C34 O37 -179.4(10) . .
C32 C33 C34 C35 2.8(13) . .
C33 C34 O37 C37 174.9(15) . .
C35 C34 O37 C37 -7(2) . .
O37 C34 C35 C36 -179.5(9) . .
C33 C34 C35 C36 -1.5(14) . .
C34 C35 C36 C31 -1.0(14) . .
C32 C31 C36 C35 2.2(12) . .
P1 C31 C36 C35 175.7(7) . .
C31 P1 C41 C42 -92.3(6) 2_655 .
C31 P1 C41 C42 30.4(6) . .
C41 P1 C41 C42 149.7(6) 2_655 .
C31 P1 C41 C46 83.6(6) 2_655 .
C31 P1 C41 C46 -153.6(6) . .
C41 P1 C41 C46 -34.4(5) 2_655 .
C46 C41 C42 C43 1.6(10) . .
P1 C41 C42 C43 177.6(5) . .
C41 C42 C43 C44 -1.0(11) . .
C42 C43 C44 C45 0.1(12) . .
C43 C44 C45 C46 0.3(12) . .
C44 C45 C46 C41 0.3(11) . .
C42 C41 C46 C45 -1.3(10) . .
P1 C41 C46 C45 -177.1(5) . .
C4 N1 C2 N2 0.0(4) . .
C1 N1 C2 N2 -180.0(3) . .
N1 C2 N2 C3 0.0(5) . .
N1 C2 N2 C5 -179.9(5) . .
C2 N2 C3 C4 0.1(7) . .
C5 N2 C3 C4 179.9(6) . .
C2 N1 C4 C3 0.0(5) . .
C1 N1 C4 C3 -180.0(3) . .
N2 C3 C4 N1 -0.1(7) . .
C2 N2 C5 C6 73(2) . .
C3 N2 C5 C6 -107(2) . .
N2 C5 C6 C7 44(3) . .
C5 C6 C7 C8 173(3) . .
