#------------------------------------------------------------------------------
#$Date: 2016-02-14 05:40:26 +0100 (dom 14 de feb de 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/64/2226460.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# 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_2226460
loop_
_publ_author_name
'Hao, Lujiang'
'Zhang, Xiaofei'
'Chen, Jiangkui'
_publ_section_title
;
 (4-Aminobenzenesulfonato)heptaaquagadolinium(III)
 4-aminobenzenesulfonate nitrate 4,4'-bipyridyl tetrasolvate dihydrate
;
_journal_coeditor_code           HB5454
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m740
_journal_page_last               m741
_journal_paper_doi               10.1107/S1600536810020520
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac
'[Gd (C6 H6 O3 S) (H2 O)7] (C6 H6 O3 S) (N O3), 4C10 H8 N2, 2H2 O'
_chemical_formula_moiety
'C6 H20 Gd O10 S 2+, C6 H6 O3 S -, N O3 -, 4(C10 H8 N2), 2(H2 O)'
_chemical_formula_sum            'C52 H62 Gd N11 O18 S2'
_chemical_formula_weight         1350.50
_chemical_name_systematic
;
(4-Aminobenzenesulfonato)heptaaquagadolinium(III) 4-aminobenzenesulfonate
nitrate 4,4'-bipyridyl tetrasolvate dihydrate
;
_space_group_IT_number           41
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'A 2 -2ab'
_symmetry_space_group_name_H-M   'A b a 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   33.529(2)
_cell_length_b                   23.3375(10)
_cell_length_c                   15.2046(10)
_cell_measurement_reflns_used    10477
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      2.42
_cell_volume                     11897.3(12)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2001)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0450
_diffrn_reflns_av_sigmaI/netI    0.0486
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            41191
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.42
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.264
_exptl_absorpt_correction_T_max  0.906
_exptl_absorpt_correction_T_min  0.863
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.508
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5528
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.346
_refine_diff_density_min         -0.528
_refine_ls_abs_structure_details 'Flack (1983), 5009 Friedel pairs'
_refine_ls_abs_structure_Flack   0.0020(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     811
_refine_ls_number_reflns         10477
_refine_ls_number_restraints     27
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.0472
_refine_ls_R_factor_gt           0.0360
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0440P)²+12.9607P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0825
_refine_ls_wR_factor_ref         0.0880
_reflns_number_gt                8881
_reflns_number_total             10477
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            hb5454.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     'A 2 -2ac'
_cod_database_code               2226460
_cod_database_fobs_code          2226460
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'x+1/2, -y+1, z+1/2'
'-x+1/2, y+1, z+1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 1.01881(15) 0.6735(2) 0.4126(3) 0.0317(11) Uani d . 1 . .
C C2 1.04516(16) 0.6502(2) 0.4716(3) 0.0373(12) Uani d . 1 . .
H H2 1.0613 0.6198 0.4545 0.045 Uiso calc R 1 . .
C C3 1.04792(18) 0.6714(3) 0.5561(4) 0.0423(14) Uani d . 1 . .
H H3 1.0658 0.6549 0.5955 0.051 Uiso calc R 1 . .
C C4 1.02425(16) 0.7174(2) 0.5830(3) 0.0366(13) Uani d . 1 . .
C C5 0.99778(17) 0.7407(2) 0.5226(3) 0.0391(14) Uani d . 1 . .
H H5 0.9818 0.7714 0.5391 0.047 Uiso calc R 1 . .
C C6 0.99492(16) 0.7190(2) 0.4389(4) 0.0392(13) Uani d . 1 . .
H H6 0.9768 0.7350 0.3995 0.047 Uiso calc R 1 . .
C C7 0.9597(2) 0.5837(3) 0.5639(5) 0.065(2) Uani d . 1 . .
H H7 0.9668 0.6149 0.5294 0.078 Uiso calc R 1 . .
C C8 0.9629(2) 0.5891(3) 0.6540(5) 0.058(2) Uani d . 1 . .
H H8 0.9726 0.6230 0.6781 0.069 Uiso calc R 1 . .
C C9 0.9520(2) 0.5445(3) 0.7085(4) 0.0402(16) Uani d . 1 . .
C C10 0.9388(3) 0.4959(3) 0.6658(4) 0.069(2) Uani d . 1 . .
H H10 0.9316 0.4638 0.6983 0.083 Uiso calc R 1 . .
C C11 0.9361(3) 0.4947(4) 0.5753(5) 0.083(3) Uani d . 1 . .
H H11 0.9259 0.4618 0.5492 0.099 Uiso calc R 1 . .
C C12 0.95518(19) 0.5476(3) 0.8045(4) 0.0364(15) Uani d . 1 . .
C C13 0.9811(2) 0.5832(3) 0.8464(5) 0.065(2) Uani d . 1 . .
H H13 0.9976 0.6072 0.8139 0.077 Uiso calc R 1 . .
C C14 0.9829(3) 0.5837(4) 0.9365(5) 0.077(3) Uani d . 1 . .
H H14 1.0010 0.6084 0.9630 0.092 Uiso calc R 1 . .
C C15 0.9355(3) 0.5184(4) 0.9479(5) 0.074(3) Uani d . 1 . .
H H15 0.9195 0.4950 0.9826 0.089 Uiso calc R 1 . .
C C16 0.9307(2) 0.5152(3) 0.8572(5) 0.063(2) Uani d . 1 . .
H H16 0.9114 0.4915 0.8327 0.075 Uiso calc R 1 . .
C C17 0.8646(2) 0.6318(3) 0.9382(5) 0.056(2) Uani d . 1 . .
H H17 0.8504 0.6059 0.9726 0.067 Uiso calc R 1 . .
C C18 0.8591(2) 0.6306(3) 0.8485(5) 0.053(2) Uani d . 1 . .
H H18 0.8414 0.6042 0.8245 0.064 Uiso calc R 1 . .
C C19 0.87929(19) 0.6675(3) 0.7936(4) 0.0357(16) Uani d . 1 . .
C C20 0.9046(2) 0.7060(3) 0.8358(5) 0.055(2) Uani d . 1 . .
H H20 0.9189 0.7329 0.8036 0.066 Uiso calc R 1 . .
C C21 0.9079(2) 0.7037(4) 0.9264(5) 0.063(2) Uani d . 1 . .
H H21 0.9250 0.7300 0.9529 0.076 Uiso calc R 1 . .
C C22 0.87594(19) 0.6666(3) 0.6959(5) 0.0395(17) Uani d . 1 . .
C C23 0.8567(2) 0.6225(3) 0.6532(4) 0.056(2) Uani d . 1 . .
H H23 0.8445 0.5933 0.6850 0.067 Uiso calc R 1 . .
C C24 0.8556(3) 0.6222(4) 0.5622(6) 0.068(2) Uani d . 1 . .
H H24 0.8428 0.5918 0.5345 0.081 Uiso calc R 1 . .
C C25 0.8918(2) 0.7093(3) 0.6430(5) 0.0504(18) Uani d . 1 . .
H H25 0.9044 0.7407 0.6685 0.060 Uiso calc R 1 . .
C C26 0.8890(2) 0.7054(3) 0.5529(5) 0.058(2) Uani d . 1 . .
H H26 0.9000 0.7347 0.5191 0.070 Uiso calc R 1 . .
C C27 0.7098(2) 0.7503(4) 0.9084(5) 0.077(2) Uani d . 1 . .
H H27 0.6825 0.7551 0.9003 0.092 Uiso calc R 1 . .
C C28 0.7333(2) 0.7988(3) 0.9122(5) 0.066(2) Uani d . 1 . .
H H28 0.7220 0.8349 0.9062 0.079 Uiso calc R 1 . .
C C29 0.77372(19) 0.7930(3) 0.9250(4) 0.0522(16) Uani d . 1 . .
C C30 0.7882(2) 0.7383(3) 0.9354(5) 0.069(2) Uani d . 1 . .
H H30 0.8153 0.7322 0.9454 0.083 Uiso calc R 1 . .
C C31 0.7622(2) 0.6925(3) 0.9310(6) 0.083(3) Uani d . 1 . .
H H31 0.7725 0.6559 0.9396 0.099 Uiso calc R 1 . .
C C32 0.80115(18) 0.8427(3) 0.9256(4) 0.0506(15) Uani d . 1 . .
C C33 0.7922(2) 0.8937(3) 0.9665(5) 0.072(2) Uani d . 1 . .
H H33 0.7683 0.8983 0.9969 0.087 Uiso calc R 1 . .
C C34 0.8197(3) 0.9385(3) 0.9614(6) 0.078(2) Uani d . 1 . .
H H34 0.8135 0.9725 0.9903 0.094 Uiso calc R 1 . .
C C35 0.8615(2) 0.8864(3) 0.8783(5) 0.0587(18) Uani d . 1 . .
H H35 0.8851 0.8836 0.8464 0.070 Uiso calc R 1 . .
C C36 0.8371(2) 0.8394(3) 0.8811(5) 0.0566(18) Uani d . 1 . .
H H36 0.8446 0.8055 0.8534 0.068 Uiso calc R 1 . .
C C37 0.7417(2) 0.7246(3) 0.1777(6) 0.071(2) Uani d . 1 . .
H H37 0.7148 0.7151 0.1814 0.086 Uiso calc R 1 . .
C C38 0.7696(2) 0.6819(3) 0.1772(6) 0.081(2) Uani d . 1 . .
H H38 0.7609 0.6442 0.1805 0.097 Uiso calc R 1 . .
C C39 0.8195(2) 0.7462(4) 0.1683(5) 0.072(2) Uani d . 1 . .
H H39 0.8466 0.7542 0.1654 0.087 Uiso calc R 1 . .
C C40 0.79343(19) 0.7909(3) 0.1685(5) 0.0617(18) Uani d . 1 . .
H H40 0.8031 0.8282 0.1655 0.074 Uiso calc R 1 . .
C C41 0.75276(18) 0.7816(3) 0.1729(4) 0.0501(15) Uani d . 1 . .
C C42 0.72368(16) 0.8286(3) 0.1737(4) 0.0444(14) Uani d . 1 . .
C C43 0.68574(18) 0.8222(3) 0.1372(4) 0.0564(17) Uani d . 1 . .
H H43 0.6784 0.7881 0.1101 0.068 Uiso calc R 1 . .
C C44 0.6595(2) 0.8671(4) 0.1419(5) 0.063(2) Uani d . 1 . .
H H44 0.6344 0.8620 0.1170 0.075 Uiso calc R 1 . .
C C45 0.73194(17) 0.8813(3) 0.2124(4) 0.0541(17) Uani d . 1 . .
H H45 0.7568 0.8881 0.2376 0.065 Uiso calc R 1 . .
C C46 0.7029(2) 0.9237(3) 0.2131(5) 0.063(2) Uani d . 1 . .
H H46 0.7090 0.9587 0.2389 0.075 Uiso calc R 1 . .
C C47 0.87083(17) 0.8856(2) 0.3376(4) 0.0432(14) Uani d . 1 . .
C C48 0.86031(16) 0.9022(2) 0.2554(6) 0.0486(14) Uani d . 1 . .
H H48 0.8721 0.8845 0.2072 0.058 Uiso calc R 1 . .
C C49 0.83240(17) 0.9449(3) 0.2418(7) 0.0632(16) Uani d . 1 . .
H H49 0.8256 0.9552 0.1847 0.076 Uiso calc R 1 . .
C C50 0.81468(18) 0.9721(3) 0.3113(6) 0.0602(18) Uani d . 1 . .
C C51 0.8256(2) 0.9552(3) 0.3948(5) 0.0631(19) Uani d . 1 . .
H H51 0.8140 0.9730 0.4432 0.076 Uiso calc R 1 . .
C C52 0.8533(2) 0.9124(3) 0.4081(4) 0.0557(17) Uani d . 1 . .
H H52 0.8602 0.9016 0.4650 0.067 Uiso calc R 1 . .
Gd Gd1 0.914673(6) 0.583155(8) 0.24786(4) 0.02827(7) Uani d D 1 . .
N N1 1.02869(15) 0.7404(2) 0.6662(3) 0.0519(13) Uani d . 1 . .
H H1A 1.0461 0.7264 0.7017 0.062 Uiso calc R 1 . .
H H1B 1.0140 0.7687 0.6824 0.062 Uiso calc R 1 . .
N N2 0.7594(2) 0.5425(3) 0.0739(6) 0.0738(19) Uani d . 1 . .
N N3 0.9470(2) 0.5368(3) 0.5235(4) 0.0637(19) Uani d . 1 . .
N N4 0.9609(2) 0.5518(3) 0.9875(4) 0.0626(17) Uani d . 1 . .
N N5 0.88924(17) 0.6679(3) 0.9780(4) 0.0525(15) Uani d . 1 . .
N N6 0.87160(17) 0.6623(3) 0.5119(4) 0.0558(15) Uani d . 1 . .
N N7 0.78776(18) 1.0158(3) 0.2970(5) 0.088(2) Uani d . 1 . .
H H7A 0.7820 1.0262 0.2442 0.106 Uiso calc R 1 . .
H H7B 0.7767 1.0328 0.3409 0.106 Uiso calc R 1 . .
N N8 0.80819(19) 0.6914(3) 0.1722(5) 0.0732(17) Uani d . 1 . .
N N9 0.66714(17) 0.9169(2) 0.1790(4) 0.0606(14) Uani d . 1 . .
N N10 0.8535(2) 0.9358(3) 0.9186(5) 0.0723(17) Uani d . 1 . .
N N11 0.72363(19) 0.6974(3) 0.9154(5) 0.0815(19) Uani d . 1 . .
O O1 0.97175(11) 0.64181(16) 0.2889(3) 0.0445(9) Uani d . 1 . .
O O2 1.03318(10) 0.68583(14) 0.2462(4) 0.0483(8) Uani d . 1 . .
O O3 1.03391(12) 0.59050(16) 0.3044(3) 0.0515(10) Uani d . 1 . .
O O5 0.88950(15) 0.77808(18) 0.3359(4) 0.0797(16) Uani d . 1 . .
O O6 0.93894(13) 0.84568(19) 0.2913(3) 0.0678(13) Uani d . 1 . .
O O14 0.7721(3) 0.5527(4) 0.0030(7) 0.185(5) Uani d . 1 . .
O O15 0.7793(2) 0.5406(3) 0.1387(7) 0.155(4) Uani d . 1 . .
O O16 0.7249(2) 0.5362(4) 0.0840(6) 0.143(3) Uani d . 1 . .
O O20 0.92070(18) 0.8376(2) 0.4442(3) 0.0874(17) Uani d . 1 . .
O O1W 0.88775(12) 0.65990(17) 0.3333(2) 0.0464(10) Uani d D 1 . .
O O2W 0.86855(12) 0.54534(19) 0.3511(3) 0.0533(11) Uani d D 1 . .
O O3W 0.85363(11) 0.59444(18) 0.1683(3) 0.0483(10) Uani d D 1 . .
O O4W 0.89860(12) 0.49138(17) 0.1797(3) 0.0485(10) Uani d D 1 . .
O O5W 0.96918(11) 0.54819(17) 0.1606(2) 0.0418(9) Uani d D 1 . .
O O6W 0.95002(14) 0.52250(18) 0.3461(2) 0.0468(10) Uani d D 1 . .
O O7W 0.91889(12) 0.66144(19) 0.1469(3) 0.0490(11) Uani d D 1 . .
O O8W 0.7948(2) 0.5832(3) 0.3771(5) 0.0923(19) Uani d D 1 . .
O O9W 0.94198(16) 0.8969(2) 0.6030(3) 0.0660(13) Uani d D 1 . .
S S2 1.01437(4) 0.64533(6) 0.30545(9) 0.0351(3) Uani d . 1 . .
S S5 0.90793(5) 0.83258(7) 0.35428(12) 0.0509(4) Uani d . 1 . .
H H1W 0.8955(12) 0.6538(11) 0.3835(6) 0.076 Uiso d D 1 . .
H H2W 0.8968(11) 0.68906(11) 0.3108(18) 0.076 Uiso d D 1 . .
H H3W 0.8467(2) 0.5584(15) 0.3374(17) 0.076 Uiso d D 1 . .
H H6W 0.8437(6) 0.6238(9) 0.1882(18) 0.076 Uiso d D 1 . .
H H8W 0.8762(5) 0.4857(9) 0.199(2) 0.076 Uiso d D 1 . .
H H9W 0.9625(6) 0.5555(17) 0.1100(2) 0.076 Uiso d D 1 . .
H H10W 0.9884(2) 0.5665(14) 0.178(2) 0.076 Uiso d D 1 . .
H H11W 0.955(2) 0.4895(9) 0.331(3) 0.076 Uiso d D 1 . .
H H12W 0.950(2) 0.527(2) 0.3995(6) 0.076 Uiso d D 1 . .
H H14W 0.89570(17) 0.6682(13) 0.133(2) 0.076 Uiso d D 1 . .
H H16W 0.789(2) 0.6161(9) 0.390(4) 0.076 Uiso d D 1 . .
H H17W 0.937(2) 0.884(2) 0.5539(16) 0.076 Uiso d D 1 . .
H H18W 0.943(2) 0.8730(18) 0.642(3) 0.076 Uiso d D 1 . .
H H15W 0.793(2) 0.5599(18) 0.417(3) 0.06(3) Uiso d D 1 . .
H H5W 0.8410(5) 0.5651(7) 0.179(2) 0.14(4) Uiso d D 1 . .
H H4W 0.8703(9) 0.51038(19) 0.347(2) 0.22(7) Uiso d D 1 . .
H H7W 0.9160(8) 0.4709(4) 0.201(2) 0.15(5) Uiso d D 1 . .
H H13W 0.9299(13) 0.6871(7) 0.1746(11) 0.15(5) Uiso d D 1 . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2 C1 C6 . . 119.1(5) ?
C2 C1 S2 . . 120.7(4) ?
C6 C1 S2 . . 120.2(4) ?
C1 C2 C3 . . 120.6(5) ?
C1 C2 H2 . . 119.7 ?
C3 C2 H2 . . 119.7 ?
C2 C3 C4 . . 120.7(5) ?
C2 C3 H3 . . 119.6 ?
C4 C3 H3 . . 119.6 ?
N1 C4 C3 . . 120.4(5) ?
N1 C4 C5 . . 121.5(5) ?
C3 C4 C5 . . 118.1(5) ?
C6 C5 C4 . . 120.9(5) ?
C6 C5 H5 . . 119.5 ?
C4 C5 H5 . . 119.5 ?
C5 C6 C1 . . 120.5(5) ?
C5 C6 H6 . . 119.7 ?
C1 C6 H6 . . 119.7 ?
N3 C7 C8 . . 124.3(7) ?
N3 C7 H7 . . 117.9 ?
C8 C7 H7 . . 117.9 ?
C7 C8 C9 . . 120.4(7) ?
C7 C8 H8 . . 119.8 ?
C9 C8 H8 . . 119.8 ?
C8 C9 C10 . . 115.0(6) ?
C8 C9 C12 . . 122.8(7) ?
C10 C9 C12 . . 122.2(7) ?
C11 C10 C9 . . 120.5(7) ?
C11 C10 H10 . . 119.8 ?
C9 C10 H10 . . 119.8 ?
N3 C11 C10 . . 124.4(8) ?
N3 C11 H11 . . 117.8 ?
C10 C11 H11 . . 117.8 ?
C13 C12 C16 . . 116.4(6) ?
C13 C12 C9 . . 122.8(7) ?
C16 C12 C9 . . 120.7(7) ?
C12 C13 C14 . . 120.0(7) ?
C12 C13 H13 . . 120.0 ?
C14 C13 H13 . . 120.0 ?
N4 C14 C13 . . 124.5(7) ?
N4 C14 H14 . . 117.8 ?
C13 C14 H14 . . 117.8 ?
N4 C15 C16 . . 124.5(8) ?
N4 C15 H15 . . 117.7 ?
C16 C15 H15 . . 117.7 ?
C12 C16 C15 . . 118.6(7) ?
C12 C16 H16 . . 120.7 ?
C15 C16 H16 . . 120.7 ?
N5 C17 C18 . . 123.2(7) ?
N5 C17 H17 . . 118.4 ?
C18 C17 H17 . . 118.4 ?
C17 C18 C19 . . 121.5(7) ?
C17 C18 H18 . . 119.2 ?
C19 C18 H18 . . 119.2 ?
C20 C19 C18 . . 115.0(6) ?
C20 C19 C22 . . 121.0(7) ?
C18 C19 C22 . . 124.0(7) ?
C21 C20 C19 . . 118.9(7) ?
C21 C20 H20 . . 120.5 ?
C19 C20 H20 . . 120.5 ?
N5 C21 C20 . . 125.7(7) ?
N5 C21 H21 . . 117.2 ?
C20 C21 H21 . . 117.1 ?
C25 C22 C23 . . 116.3(7) ?
C25 C22 C19 . . 122.6(7) ?
C23 C22 C19 . . 121.1(7) ?
C24 C23 C22 . . 119.1(7) ?
C24 C23 H23 . . 120.4 ?
C22 C23 H23 . . 120.4 ?
N6 C24 C23 . . 124.4(8) ?
N6 C24 H24 . . 117.8 ?
C23 C24 H24 . . 117.8 ?
C22 C25 C26 . . 120.2(7) ?
C22 C25 H25 . . 119.9 ?
C26 C25 H25 . . 119.9 ?
N6 C26 C25 . . 123.4(7) ?
N6 C26 H26 . . 118.3 ?
C25 C26 H26 . . 118.3 ?
N11 C27 C28 . . 124.1(7) ?
N11 C27 H27 . . 118.0 ?
C28 C27 H27 . . 118.0 ?
C29 C28 C27 . . 119.2(7) ?
C29 C28 H28 . . 120.4 ?
C27 C28 H28 . . 120.4 ?
C30 C29 C28 . . 117.1(6) ?
C30 C29 C32 . . 120.5(6) ?
C28 C29 C32 . . 122.4(6) ?
C31 C30 C29 . . 119.3(7) ?
C31 C30 H30 . . 120.4 ?
C29 C30 H30 . . 120.4 ?
N11 C31 C30 . . 124.1(8) ?
N11 C31 H31 . . 118.0 ?
C30 C31 H31 . . 118.0 ?
C36 C32 C33 . . 117.4(6) ?
C36 C32 C29 . . 119.6(6) ?
C33 C32 C29 . . 123.0(6) ?
C32 C33 C34 . . 118.5(7) ?
C32 C33 H33 . . 120.7 ?
C34 C33 H33 . . 120.7 ?
N10 C34 C33 . . 124.4(8) ?
N10 C34 H34 . . 117.8 ?
C33 C34 H34 . . 117.8 ?
N10 C35 C36 . . 124.0(7) ?
N10 C35 H35 . . 118.0 ?
C36 C35 H35 . . 118.0 ?
C35 C36 C32 . . 119.4(7) ?
C35 C36 H36 . . 120.3 ?
C32 C36 H36 . . 120.3 ?
C38 C37 C41 . . 121.1(7) ?
C38 C37 H37 . . 119.4 ?
C41 C37 H37 . . 119.4 ?
N8 C38 C37 . . 123.5(7) ?
N8 C38 H38 . . 118.3 ?
C37 C38 H38 . . 118.3 ?
N8 C39 C40 . . 123.5(7) ?
N8 C39 H39 . . 118.3 ?
C40 C39 H39 . . 118.3 ?
N8 C39 H14W . . 71.8(5) ?
C40 C39 H14W . . 162.6(6) ?
H39 C39 H14W . . 47.3 ?
C39 C40 C41 . . 120.9(7) ?
C39 C40 H40 . . 119.5 ?
C41 C40 H40 . . 119.5 ?
C37 C41 C40 . . 114.7(6) ?
C37 C41 C42 . . 122.7(6) ?
C40 C41 C42 . . 122.6(6) ?
C43 C42 C45 . . 116.4(6) ?
C43 C42 C41 . . 121.5(6) ?
C45 C42 C41 . . 122.1(5) ?
C44 C43 C42 . . 118.8(7) ?
C44 C43 H43 . . 120.6 ?
C42 C43 H43 . . 120.6 ?
N9 C44 C43 . . 125.0(7) ?
N9 C44 H44 . . 117.5 ?
C43 C44 H44 . . 117.5 ?
C46 C45 C42 . . 119.6(6) ?
C46 C45 H45 . . 120.2 ?
C42 C45 H45 . . 120.2 ?
N9 C46 C45 . . 123.3(7) ?
N9 C46 H46 . . 118.3 ?
C45 C46 H46 . . 118.3 ?
C48 C47 C52 . . 118.6(6) ?
C48 C47 S5 . . 120.9(5) ?
C52 C47 S5 . . 120.4(5) ?
C47 C48 C49 . . 121.3(8) ?
C47 C48 H48 . . 119.3 ?
C49 C48 H48 . . 119.3 ?
C50 C49 C48 . . 120.9(9) ?
C50 C49 H49 . . 119.6 ?
C48 C49 H49 . . 119.6 ?
C49 C50 N7 . . 120.4(8) ?
C49 C50 C51 . . 117.6(7) ?
N7 C50 C51 . . 122.0(7) ?
C52 C51 C50 . . 121.3(7) ?
C52 C51 H51 . . 119.3 ?
C50 C51 H51 . . 119.3 ?
C51 C52 C47 . . 120.2(6) ?
C51 C52 H52 . . 119.9 ?
C47 C52 H52 . . 119.9 ?
O6W Gd1 O2W . . 71.80(15) ?
O6W Gd1 O1W . . 107.07(14) ?
O2W Gd1 O1W . . 70.93(15) ?
O6W Gd1 O3W . . 144.17(16) ?
O2W Gd1 O3W . . 79.51(15) ?
O1W Gd1 O3W . . 82.48(14) ?
O6W Gd1 O7W . . 146.10(15) ?
O2W Gd1 O7W . . 138.36(14) ?
O1W Gd1 O7W . . 78.38(14) ?
O3W Gd1 O7W . . 68.99(14) ?
O6W Gd1 O5W . . 76.42(13) ?
O2W Gd1 O5W . . 137.30(14) ?
O1W Gd1 O5W . . 147.41(14) ?
O3W Gd1 O5W . . 114.14(14) ?
O7W Gd1 O5W . . 81.94(14) ?
O6W Gd1 O1 . . 77.38(15) ?
O2W Gd1 O1 . . 123.49(14) ?
O1W Gd1 O1 . . 74.70(13) ?
O3W Gd1 O1 . . 137.76(14) ?
O7W Gd1 O1 . . 71.85(14) ?
O5W Gd1 O1 . . 74.60(13) ?
O6W Gd1 O4W . . 81.63(15) ?
O2W Gd1 O4W . . 79.08(15) ?
O1W Gd1 O4W . . 143.66(14) ?
O3W Gd1 O4W . . 72.10(15) ?
O7W Gd1 O4W . . 114.26(15) ?
O5W Gd1 O4W . . 68.59(13) ?
O1 Gd1 O4W . . 140.92(13) ?
C4 N1 H1A . . 120.0 ?
C4 N1 H1B . . 120.0 ?
H1A N1 H1B . . 120.0 ?
O16 N2 O14 . . 119.8(10) ?
O16 N2 O15 . . 116.1(10) ?
O14 N2 O15 . . 124.0(10) ?
C7 N3 C11 . . 115.4(7) ?
C14 N4 C15 . . 115.8(7) ?
C21 N5 C17 . . 115.6(6) ?
C26 N6 C24 . . 116.5(6) ?
C50 N7 H7A . . 120.0 ?
C50 N7 H7B . . 120.0 ?
H7A N7 H7B . . 120.0 ?
C38 N8 C39 . . 116.3(6) ?
C38 N8 H14W . . 158.5(9) ?
C39 N8 H14W . . 83.6(7) ?
C46 N9 C44 . . 116.9(6) ?
C34 N10 C35 . . 116.3(7) ?
C27 N11 C31 . . 116.1(7) ?
S2 O1 Gd1 . . 148.1(2) ?
S2 O2 H13W . . 77.1(2) ?
Gd1 O1W H1W . . 105(2) ?
Gd1 O1W H2W . . 104.8(18) ?
H1W O1W H2W . . 115(3) ?
Gd1 O2W H3W . . 106.0(19) ?
Gd1 O2W H4W . . 106(2) ?
H3W O2W H4W . . 115(3) ?
Gd1 O3W H6W . . 104.7(17) ?
Gd1 O3W H5W . . 104.4(16) ?
H6W O3W H5W . . 115(2) ?
Gd1 O4W H8W . . 101.1(17) ?
Gd1 O4W H7W . . 100.8(14) ?
H8W O4W H7W . . 115(3) ?
Gd1 O5W H9W . . 103.9(17) ?
Gd1 O5W H10W . . 104.1(18) ?
H9W O5W H10W . . 114(3) ?
Gd1 O6W H11W . . 118(4) ?
Gd1 O6W H12W . . 122(4) ?
H11W O6W H12W . . 114(5) ?
H16W O8W H15W . . 116(5) ?
H17W O9W H18W . . 115(4) ?
O3 S2 O2 . . 112.1(2) ?
O3 S2 O1 . . 113.3(2) ?
O2 S2 O1 . . 110.9(2) ?
O3 S2 C1 . . 107.7(2) ?
O2 S2 C1 . . 107.1(3) ?
O1 S2 C1 . . 105.3(2) ?
O20 S5 O6 . . 113.5(3) ?
O20 S5 O5 . . 112.6(4) ?
O6 S5 O5 . . 111.5(3) ?
O20 S5 C47 . . 106.7(3) ?
O6 S5 C47 . . 105.2(3) ?
O5 S5 C47 . . 106.7(3) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 C2 . 1.371(7) ?
C1 C6 . 1.389(7) ?
C1 S2 . 1.763(5) ?
C2 C3 . 1.380(8) ?
C2 H2 . 0.9300 ?
C3 C4 . 1.396(8) ?
C3 H3 . 0.9300 ?
C4 N1 . 1.382(7) ?
C4 C5 . 1.388(8) ?
C5 C6 . 1.372(8) ?
C5 H5 . 0.9300 ?
C6 H6 . 0.9300 ?
C7 N3 . 1.324(10) ?
C7 C8 . 1.380(11) ?
C7 H7 . 0.9300 ?
C8 C9 . 1.380(9) ?
C8 H8 . 0.9300 ?
C9 C10 . 1.380(10) ?
C9 C12 . 1.465(8) ?
C10 C11 . 1.379(10) ?
C10 H10 . 0.9300 ?
C11 N3 . 1.312(10) ?
C11 H11 . 0.9300 ?
C12 C13 . 1.361(9) ?
C12 C16 . 1.373(9) ?
C13 C14 . 1.372(11) ?
C13 H13 . 0.9300 ?
C14 N4 . 1.302(10) ?
C14 H14 . 0.9300 ?
C15 N4 . 1.302(10) ?
C15 C16 . 1.391(10) ?
C15 H15 . 0.9300 ?
C16 H16 . 0.9300 ?
C17 N5 . 1.325(9) ?
C17 C18 . 1.376(10) ?
C17 H17 . 0.9300 ?
C18 C19 . 1.377(9) ?
C18 H18 . 0.9300 ?
C19 C20 . 1.392(9) ?
C19 C22 . 1.489(6) ?
C20 C21 . 1.383(10) ?
C20 H20 . 0.9300 ?
C21 N5 . 1.307(9) ?
C21 H21 . 0.9300 ?
C22 C25 . 1.388(9) ?
C22 C23 . 1.377(9) ?
C23 C24 . 1.384(10) ?
C23 H23 . 0.9300 ?
C24 N6 . 1.322(10) ?
C24 H24 . 0.9300 ?
C25 C26 . 1.376(9) ?
C25 H25 . 0.9300 ?
C26 N6 . 1.320(9) ?
C26 H26 . 0.9300 ?
C27 N11 . 1.322(10) ?
C27 C28 . 1.381(10) ?
C27 H27 . 0.9300 ?
C28 C29 . 1.375(9) ?
C28 H28 . 0.9300 ?
C29 C30 . 1.376(9) ?
C29 C32 . 1.481(9) ?
C30 C31 . 1.380(10) ?
C30 H30 . 0.9300 ?
C31 N11 . 1.321(9) ?
C31 H31 . 0.9300 ?
C32 C36 . 1.385(9) ?
C32 C33 . 1.377(10) ?
C33 C34 . 1.395(10) ?
C33 H33 . 0.9300 ?
C34 N10 . 1.310(10) ?
C34 H34 . 0.9300 ?
C35 N10 . 1.335(9) ?
C35 C36 . 1.369(9) ?
C35 H35 . 0.9300 ?
C36 H36 . 0.9300 ?
C37 C38 . 1.367(9) ?
C37 C41 . 1.384(9) ?
C37 H37 . 0.9300 ?
C38 N8 . 1.314(9) ?
C38 H38 . 0.9300 ?
C39 N8 . 1.335(9) ?
C39 C40 . 1.361(9) ?
C39 H39 . 0.9300 ?
C40 C41 . 1.382(9) ?
C40 H40 . 0.9300 ?
C41 C42 . 1.468(8) ?
C42 C43 . 1.396(8) ?
C42 C45 . 1.391(8) ?
C43 C44 . 1.369(9) ?
C43 H43 . 0.9300 ?
C44 N9 . 1.317(9) ?
C44 H44 . 0.9300 ?
C45 C46 . 1.389(9) ?
C45 H45 . 0.9300 ?
C46 N9 . 1.316(9) ?
C46 H46 . 0.9300 ?
C47 C48 . 1.355(10) ?
C47 C52 . 1.372(8) ?
C47 S5 . 1.773(6) ?
C48 C49 . 1.382(8) ?
C48 H48 . 0.9300 ?
C49 C50 . 1.369(11) ?
C49 H49 . 0.9300 ?
C50 N7 . 1.381(8) ?
C50 C51 . 1.378(10) ?
C51 C52 . 1.381(10) ?
C51 H51 . 0.9300 ?
C52 H52 . 0.9300 ?
Gd1 O6W . 2.375(4) y
Gd1 O2W . 2.373(4) y
Gd1 O1W . 2.389(4) y
Gd1 O3W . 2.392(4) y
Gd1 O7W . 2.391(4) y
Gd1 O5W . 2.401(4) y
Gd1 O1 . 2.434(4) y
Gd1 O4W . 2.440(4) y
N1 H1A . 0.8600 ?
N1 H1B . 0.8600 ?
N2 O16 . 1.176(8) ?
N2 O14 . 1.184(10) ?
N2 O15 . 1.190(9) ?
N7 H7A . 0.8600 ?
N7 H7B . 0.8600 ?
O1 S2 . 1.453(4) ?
O2 S2 . 1.450(4) ?
O3 S2 . 1.438(4) ?
O5 S5 . 1.441(5) ?
O6 S5 . 1.446(5) ?
O20 S5 . 1.437(5) ?
O1W H1W . 0.819(17) ?
O1W H2W . 0.820(19) ?
O2W H3W . 0.820(17) ?
O2W H4W . 0.820(7) ?
O3W H6W . 0.82(2) ?
O3W H5W . 0.821(18) ?
O4W H8W . 0.82(2) ?
O4W H7W . 0.82(2) ?
O5W H9W . 0.819(11) ?
O5W H10W . 0.82(2) ?
O6W H11W . 0.82(3) ?
O6W H12W . 0.819(12) ?
O8W H16W . 0.82(3) ?
O8W H15W . 0.82(4) ?
O9W H17W . 0.82(3) ?
O9W H18W . 0.82(4) ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
O1W H1W N6 . 0.819(17) 2.12(2) 2.770(7) 136(3)
O1W H2W O5 . 0.820(19) 2.127(5) 2.759(6) 134(3)
O2W H3W O8W . 0.820(17) 1.932(14) 2.657(7) 147(2)
O3W H6W N8 . 0.82(2) 1.991(10) 2.728(7) 149.2(17)
O4W H8W N9 4_645 0.82(2) 2.19(2) 2.807(7) 132.5(5)
O5W H9W N4 1_554 0.819(11) 1.864(8) 2.647(7) 159.4(16)
O5W H10W O3 . 0.82(2) 2.51(2) 3.236(6) 148(4)
O5W H10W O1 . 0.82(2) 2.50(3) 2.931(5) 114.2(16)
O6W H11W O3 2_765 0.82(3) 1.95(3) 2.765(6) 175(5)
O6W H12W N3 . 0.819(12) 1.899(8) 2.719(7) 178(8)
O7W H13W N1 6_764 0.82(3) 2.193(16) 2.902(7) 145(3)
O7W H14W N5 1_554 0.821(12) 2.37(4) 2.758(7) 110(3)
O7W H14W O3W . 0.821(12) 2.289(14) 2.709(6) 112(3)
O8W H16W N11 8_644 0.82(3) 1.98(3) 2.798(9) 176(6)
O9W H17W O20 . 0.82(3) 2.06(4) 2.873(7) 169(6)
O9W H18W O2 6_765 0.82(4) 2.24(5) 3.028(7) 161(7)
N1 H1A O6 6_765 0.86 2.22 2.972(7) 146
N1 H1B O2 6_765 0.86 2.14 2.958(6) 159
N7 H7B O14 5 0.86 2.51 3.289(12) 151
N7 H7A O15 4_655 0.86 2.63 3.345(12) 141
N7 H7A O16 4_655 0.86 2.46 3.302(13) 167
