#------------------------------------------------------------------------------
#$Date: 2016-03-26 22:34:52 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180511 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/80/7218024.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_7218024
loop_
_publ_author_name
'Zhang, Yi-Hua'
'Li, Xia'
'Song, Shuang'
'Yang, Hong-Yu'
'Ma, Dou'
'Liu, Yi-Heng'
_publ_section_title
;
 Lanthanide coordination frameworks: crystal structure, down- and
 up-conversion luminescence and white light emission
;
_journal_issue                   36
_journal_name_full               CrystEngComm
_journal_page_first              8390
_journal_paper_doi               10.1039/C4CE00923A
_journal_volume                  16
_journal_year                    2014
_chemical_formula_sum            'C31 H21 Gd N5 O8 S2'
_chemical_formula_weight         812.90
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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                92.469(3)
_cell_angle_beta                 110.420(2)
_cell_angle_gamma                107.942(3)
_cell_formula_units_Z            2
_cell_length_a                   10.5440(14)
_cell_length_b                   10.5785(15)
_cell_length_c                   15.068(2)
_cell_measurement_temperature    296(2)
_cell_volume                     1476.9(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω 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  0.0480
_diffrn_reflns_av_sigmaI/netI    0.1086
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            7454
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         25.25
_diffrn_reflns_theta_min         2.12
_exptl_absorpt_coefficient_mu    2.450
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5997
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.828
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             804
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.393
_refine_diff_density_min         -0.693
_refine_diff_density_rms         0.165
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     463
_refine_ls_number_reflns         5313
_refine_ls_number_restraints     198
_refine_ls_restrained_S_all      0.997
_refine_ls_R_factor_all          0.0827
_refine_ls_R_factor_gt           0.0568
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0473P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1091
_refine_ls_wR_factor_ref         0.1215
_reflns_number_gt                4036
_reflns_number_total             5313
_reflns_threshold_expression     >2sigma(I)
_cod_duplicate_entry             7217064
_cod_data_source_file            c4ce00923a2.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/current/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/current/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7218024
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
C1 C 0.4580(8) 0.0483(8) -0.0195(6) 0.0230(18) Uani 1 1 d . . .
C2 C 0.8362(10) 0.3806(9) 0.1684(6) 0.039(2) Uani 1 1 d . . .
H2A H 0.8830 0.3181 0.1820 0.047 Uiso 1 1 calc R . .
C3 C 0.9034(10) 0.4995(10) 0.1397(7) 0.051(3) Uani 1 1 d . . .
H3A H 0.9935 0.5161 0.1366 0.061 Uiso 1 1 calc R . .
C4 C 0.8339(10) 0.5897(9) 0.1166(7) 0.046(3) Uani 1 1 d . . .
H4A H 0.8751 0.6680 0.0961 0.055 Uiso 1 1 calc R . .
C5 C 0.6987(9) 0.5631(8) 0.1241(6) 0.034(2) Uani 1 1 d . . .
C6 C 0.6183(10) 0.6486(9) 0.0965(6) 0.042(2) Uani 1 1 d . . .
H6A H 0.6584 0.7277 0.0763 0.050 Uiso 1 1 calc R . .
C7 C 0.4871(10) 0.6215(9) 0.0978(7) 0.043(2) Uani 1 1 d . . .
H7A H 0.4361 0.6795 0.0774 0.051 Uiso 1 1 calc R . .
C8 C 0.4257(9) 0.5023(8) 0.1309(6) 0.035(2) Uani 1 1 d . . .
C9 C 0.2899(10) 0.4685(10) 0.1394(7) 0.046(3) Uani 1 1 d . . .
H9A H 0.2363 0.5251 0.1223 0.055 Uiso 1 1 calc R . .
C10 C 0.2385(10) 0.3563(10) 0.1715(7) 0.047(3) Uani 1 1 d . . .
H10A H 0.1503 0.3355 0.1782 0.056 Uiso 1 1 calc R . .
C11 C 0.3190(10) 0.2692(9) 0.1955(7) 0.041(2) Uani 1 1 d . . .
H11A H 0.2801 0.1898 0.2158 0.049 Uiso 1 1 calc R . .
C12 C 0.5028(9) 0.4136(8) 0.1596(5) 0.0271(19) Uani 1 1 d . . .
C13 C 0.6404(8) 0.4435(8) 0.1527(6) 0.0290(19) Uani 1 1 d . . .
C14 C 0.6720(11) 0.3649(10) 0.4060(8) 0.059(3) Uani 1 1 d . . .
H14A H 0.6581 0.4173 0.3579 0.071 Uiso 1 1 calc R . .
C15 C 0.7247(12) 0.4268(12) 0.5010(9) 0.074(4) Uani 1 1 d . . .
H15A H 0.7434 0.5185 0.5162 0.089 Uiso 1 1 calc R . .
C16 C 0.7484(12) 0.3502(15) 0.5716(8) 0.074(4) Uani 1 1 d . . .
H16A H 0.7862 0.3910 0.6356 0.089 Uiso 1 1 calc R . .
C17 C 0.7172(11) 0.2123(13) 0.5496(7) 0.055(3) Uani 1 1 d . . .
C18 C 0.7377(11) 0.1276(15) 0.6198(7) 0.070(4) Uani 1 1 d . . .
H18A H 0.7706 0.1641 0.6844 0.084 Uiso 1 1 calc R . .
C19 C 0.7108(12) -0.0019(15) 0.5953(8) 0.067(3) Uani 1 1 d . . .
H19A H 0.7262 -0.0552 0.6428 0.080 Uiso 1 1 calc R . .
C20 C 0.6588(10) -0.0607(11) 0.4976(6) 0.043(2) Uani 1 1 d . . .
C21 C 0.6304(11) -0.1962(12) 0.4697(7) 0.055(3) Uani 1 1 d . . .
H21A H 0.6474 -0.2508 0.5161 0.066 Uiso 1 1 calc R . .
C22 C 0.5772(11) -0.2507(11) 0.3742(8) 0.059(3) Uani 1 1 d . . .
H22A H 0.5535 -0.3425 0.3549 0.071 Uiso 1 1 calc R . .
C23 C 0.5595(10) -0.1634(10) 0.3059(7) 0.047(3) Uani 1 1 d . . .
H23A H 0.5266 -0.1982 0.2411 0.056 Uiso 1 1 calc R . .
C24 C 0.6358(8) 0.0167(9) 0.4258(6) 0.032(2) Uani 1 1 d . . .
C25 C 0.6635(9) 0.1566(10) 0.4526(6) 0.038(2) Uani 1 1 d . . .
C26 C 0.096(3) -0.052(2) 0.0474(19) 0.018(4) Uani 0.50 1 d PGU A -1
C27 C 0.019(3) -0.015(2) 0.0957(19) 0.027(5) Uani 0.50 1 d PGU A -1
C28 C -0.077(3) 0.049(2) 0.052(2) 0.029(5) Uani 0.50 1 d PGU A -1
H28 H -0.1294 0.0735 0.0843 0.035 Uiso 0.50 1 calc PR A -1
C29 C -0.096(3) 0.077(2) -0.040(2) 0.030(5) Uani 0.50 1 d PGU . -1
C30 C -0.019(3) 0.041(2) -0.0883(19) 0.022(5) Uani 0.50 1 d PGU A -1
H30 H -0.0310 0.0600 -0.1499 0.027 Uiso 0.50 1 calc PR A -1
C31 C 0.078(3) -0.024(2) -0.0446(19) 0.021(4) Uani 0.50 1 d PGU A -1
H31 H 0.1297 -0.0479 -0.0769 0.025 Uiso 0.50 1 calc PR A -1
N5 N 0.0334(15) -0.0451(15) 0.1807(10) 0.042(4) Uani 0.50 1 d PU A -1
H5A H 0.0911 -0.0872 0.2071 0.051 Uiso 0.50 1 calc PR A -1
H5B H -0.0147 -0.0226 0.2105 0.051 Uiso 0.50 1 calc PR A -1
C32 C 0.982(2) 0.1072(17) 0.4411(15) 0.036(5) Uani 0.50 1 d PGU B -1
C33 C 0.948(3) -0.0279(18) 0.4065(15) 0.047(5) Uani 0.50 1 d PGU B -1
C34 C 0.968(2) -0.1177(16) 0.4703(16) 0.039(5) Uani 0.50 1 d PGU B -1
H34 H 0.9454 -0.2081 0.4471 0.047 Uiso 0.50 1 calc PR B -1
C35 C 1.023(2) -0.0723(15) 0.5686(16) 0.028(4) Uani 0.50 1 d PGU . -1
C36 C 1.057(2) 0.0628(16) 0.6032(14) 0.030(4) Uani 0.50 1 d PGU B -1
H36 H 1.0934 0.0931 0.6690 0.037 Uiso 0.50 1 calc PR B -1
C37 C 1.037(2) 0.1525(15) 0.5394(15) 0.033(4) Uani 0.50 1 d PGU B -1
H37 H 1.0594 0.2429 0.5626 0.039 Uiso 0.50 1 calc PR B -1
N6 N 0.885(2) -0.105(2) 0.3004(14) 0.089(6) Uani 0.50 1 d PU B -1
H6B H 0.8681 -0.1899 0.2896 0.107 Uiso 0.50 1 calc PR B -1
H6C H 0.8664 -0.0616 0.2531 0.107 Uiso 0.50 1 calc PR B -1
Gd1 Gd 0.57691(4) 0.12488(4) 0.20741(3) 0.02373(14) Uani 1 1 d . . .
N1 N 0.7093(7) 0.3523(6) 0.1772(5) 0.0310(17) Uani 1 1 d . . .
N2 N 0.4475(7) 0.2956(6) 0.1905(5) 0.0294(16) Uani 1 1 d . . .
N3 N 0.6406(7) 0.2329(7) 0.3811(5) 0.0378(18) Uani 1 1 d . . .
N4 N 0.5886(7) -0.0322(7) 0.3321(5) 0.0324(17) Uani 1 1 d . . .
O1 O 0.4604(6) 0.1335(5) 0.0416(4) 0.0290(13) Uani 1 1 d . . .
O2 O 0.3960(6) 0.0323(5) -0.1091(4) 0.0311(13) Uani 1 1 d . . .
O3 O 0.3442(5) -0.0244(5) 0.1730(4) 0.0316(13) Uani 1 1 d . A .
O4 O 0.1613(6) -0.2414(6) 0.1452(5) 0.0437(16) Uani 1 1 d . A .
O5 O 0.2692(6) -0.1834(6) 0.0275(4) 0.0409(15) Uani 1 1 d . A .
O6 O 0.8190(6) 0.1428(6) 0.2810(4) 0.0411(16) Uani 1 1 d . B .
O7 O 0.9799(9) 0.3268(7) 0.4089(5) 0.081(3) Uani 1 1 d . B .
O8 O 1.0717(8) 0.2121(10) 0.3146(6) 0.090(3) Uani 1 1 d . B .
S1 S 0.2259(2) -0.1375(2) 0.09971(16) 0.0316(5) Uani 1 1 d . . .
S2 S 0.9645(3) 0.2029(3) 0.35451(19) 0.0496(7) Uani 1 1 d . . .
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'
Gd Gd -0.1653 3.9035 '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'
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 C1 O2 127.2(7) . .
O1 C1 C1 116.6(9) . 2_655
O2 C1 C1 116.2(8) . 2_655
N1 C2 C3 123.8(8) . .
N1 C2 H2A 118.1 . .
C3 C2 H2A 118.1 . .
C4 C3 C2 118.7(9) . .
C4 C3 H3A 120.7 . .
C2 C3 H3A 120.7 . .
C3 C4 C5 119.3(8) . .
C3 C4 H4A 120.3 . .
C5 C4 H4A 120.3 . .
C13 C5 C6 119.7(8) . .
C13 C5 C4 118.1(8) . .
C6 C5 C4 122.0(8) . .
C7 C6 C5 122.9(9) . .
C7 C6 H6A 118.5 . .
C5 C6 H6A 118.5 . .
C6 C7 C8 119.2(8) . .
C6 C7 H7A 120.4 . .
C8 C7 H7A 120.4 . .
C12 C8 C9 117.0(8) . .
C12 C8 C7 119.8(8) . .
C9 C8 C7 123.2(8) . .
C10 C9 C8 120.5(8) . .
C10 C9 H9A 119.7 . .
C8 C9 H9A 119.7 . .
C9 C10 C11 119.5(9) . .
C9 C10 H10A 120.2 . .
C11 C10 H10A 120.2 . .
N2 C11 C10 123.0(8) . .
N2 C11 H11A 118.5 . .
C10 C11 H11A 118.5 . .
N2 C12 C8 122.3(8) . .
N2 C12 C13 118.5(7) . .
C8 C12 C13 119.1(8) . .
N1 C13 C5 123.3(7) . .
N1 C13 C12 117.5(7) . .
C5 C13 C12 119.1(7) . .
N3 C14 C15 122.4(11) . .
N3 C14 H14A 118.8 . .
C15 C14 H14A 118.8 . .
C16 C15 C14 118.6(11) . .
C16 C15 H15A 120.7 . .
C14 C15 H15A 120.7 . .
C15 C16 C17 121.2(10) . .
C15 C16 H16A 119.4 . .
C17 C16 H16A 119.4 . .
C16 C17 C25 117.1(11) . .
C16 C17 C18 123.6(11) . .
C25 C17 C18 119.3(11) . .
C19 C18 C17 121.3(11) . .
C19 C18 H18A 119.4 . .
C17 C18 H18A 119.4 . .
C18 C19 C20 120.7(11) . .
C18 C19 H19A 119.7 . .
C20 C19 H19A 119.7 . .
C24 C20 C21 117.3(9) . .
C24 C20 C19 120.7(10) . .
C21 C20 C19 122.0(10) . .
C22 C21 C20 120.5(9) . .
C22 C21 H21A 119.7 . .
C20 C21 H21A 119.7 . .
C21 C22 C23 118.2(10) . .
C21 C22 H22A 120.9 . .
C23 C22 H22A 120.9 . .
N4 C23 C22 121.7(10) . .
N4 C23 H23A 119.1 . .
C22 C23 H23A 119.1 . .
N4 C24 C20 123.7(9) . .
N4 C24 C25 117.8(7) . .
C20 C24 C25 118.4(8) . .
N3 C25 C17 122.2(10) . .
N3 C25 C24 118.2(8) . .
C17 C25 C24 119.6(9) . .
C27 C26 C31 120.0 . .
C27 C26 S1 122.9(9) . .
C31 C26 S1 117.1(9) . .
N5 C27 C26 120.0(13) . .
N5 C27 C28 120.0(14) . .
C26 C27 C28 120.0 . .
C27 C28 C29 120.0 . .
C27 C28 H28 120.0 . .
C29 C28 H28 120.0 . .
C30 C29 C28 120.0 . .
C30 C29 S1 118.7(12) . 2
C28 C29 S1 120.9(12) . 2
C31 C30 C29 120.0 . .
C31 C30 H30 120.0 . .
C29 C30 H30 120.0 . .
C30 C31 C26 120.0 . .
C30 C31 H31 120.0 . .
C26 C31 H31 120.0 . .
C27 N5 H5A 120.0 . .
C27 N5 H5B 120.0 . .
H5A N5 H5B 120.0 . .
C33 C32 C37 120.0 . .
C33 C32 S2 113.3(8) . .
C37 C32 S2 126.4(8) . .
C34 C33 C32 120.0 . .
C34 C33 N6 109.7(13) . .
C32 C33 N6 130.3(13) . .
C35 C34 C33 120.0 . .
C35 C34 H34 120.0 . .
C33 C34 H34 120.0 . .
C34 C35 C36 120.0 . .
C34 C35 S2 115.8(8) . 2_756
C36 C35 S2 124.1(8) . 2_756
C37 C36 C35 120.0 . .
C37 C36 H36 120.0 . .
C35 C36 H36 120.0 . .
C36 C37 C32 120.0 . .
C36 C37 H37 120.0 . .
C32 C37 H37 120.0 . .
C33 N6 H6B 120.0 . .
C33 N6 H6C 120.0 . .
H6B N6 H6C 120.0 . .
O2 Gd1 O3 87.66(19) 2_655 .
O2 Gd1 O6 75.5(2) 2_655 .
O3 Gd1 O6 141.3(2) . .
O2 Gd1 O1 68.89(18) 2_655 .
O3 Gd1 O1 78.52(18) . .
O6 Gd1 O1 124.51(19) . .
O2 Gd1 N1 105.1(2) 2_655 .
O3 Gd1 N1 141.3(2) . .
O6 Gd1 N1 77.4(2) . .
O1 Gd1 N1 72.7(2) . .
O2 Gd1 N2 138.66(19) 2_655 .
O3 Gd1 N2 81.4(2) . .
O6 Gd1 N2 133.2(2) . .
O1 Gd1 N2 69.88(19) . .
N1 Gd1 N2 64.7(2) . .
O2 Gd1 N4 88.8(2) 2_655 .
O3 Gd1 N4 71.7(2) . .
O6 Gd1 N4 73.3(2) . .
O1 Gd1 N4 143.4(2) . .
N1 Gd1 N4 143.1(2) . .
N2 Gd1 N4 124.3(2) . .
O2 Gd1 N3 146.3(2) 2_655 .
O3 Gd1 N3 100.1(2) . .
O6 Gd1 N3 78.3(2) . .
O1 Gd1 N3 144.7(2) . .
N1 Gd1 N3 89.2(2) . .
N2 Gd1 N3 75.0(2) . .
N4 Gd1 N3 63.5(2) . .
C2 N1 C13 116.6(7) . .
C2 N1 Gd1 122.7(5) . .
C13 N1 Gd1 119.7(5) . .
C11 N2 C12 117.5(7) . .
C11 N2 Gd1 123.5(5) . .
C12 N2 Gd1 118.1(5) . .
C14 N3 C25 118.5(8) . .
C14 N3 Gd1 122.0(7) . .
C25 N3 Gd1 118.8(6) . .
C23 N4 C24 118.5(8) . .
C23 N4 Gd1 120.3(6) . .
C24 N4 Gd1 120.9(6) . .
C1 O1 Gd1 118.0(5) . .
C1 O2 Gd1 120.1(5) . 2_655
S1 O3 Gd1 142.2(3) . .
S2 O6 Gd1 153.1(4) . .
O5 S1 O4 115.0(4) . .
O5 S1 O3 112.4(3) . .
O4 S1 O3 110.6(4) . .
O5 S1 C29 104.8(10) . 2
O4 S1 C29 105.9(9) . 2
O3 S1 C29 107.4(8) . 2
O5 S1 C26 110.0(9) . .
O4 S1 C26 107.7(8) . .
O3 S1 C26 99.9(7) . .
C29 S1 C26 7.7(15) 2 .
O8 S2 O7 115.7(5) . .
O8 S2 O6 111.2(5) . .
O7 S2 O6 110.8(4) . .
O8 S2 C32 110.2(9) . .
O7 S2 C32 99.8(7) . .
O6 S2 C32 108.3(8) . .
O8 S2 C35 104.7(8) . 2_756
O7 S2 C35 110.7(7) . 2_756
O6 S2 C35 102.8(7) . 2_756
C32 S2 C35 10.8(12) . 2_756
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O1 1.248(9) .
C1 O2 1.255(9) .
C1 C1 1.556(14) 2_655
C2 N1 1.333(10) .
C2 C3 1.409(12) .
C2 H2A 0.9300 .
C3 C4 1.359(12) .
C3 H3A 0.9300 .
C4 C5 1.412(12) .
C4 H4A 0.9300 .
C5 C13 1.386(11) .
C5 C6 1.402(12) .
C6 C7 1.331(12) .
C6 H6A 0.9300 .
C7 C8 1.427(12) .
C7 H7A 0.9300 .
C8 C12 1.410(11) .
C8 C9 1.417(12) .
C9 C10 1.331(12) .
C9 H9A 0.9300 .
C10 C11 1.413(12) .
C10 H10A 0.9300 .
C11 N2 1.327(10) .
C11 H11A 0.9300 .
C12 N2 1.381(10) .
C12 C13 1.428(11) .
C13 N1 1.368(9) .
C14 N3 1.335(11) .
C14 C15 1.388(14) .
C14 H14A 0.9300 .
C15 C16 1.366(16) .
C15 H15A 0.9300 .
C16 C17 1.389(15) .
C16 H16A 0.9300 .
C17 C25 1.396(12) .
C17 C18 1.418(15) .
C18 C19 1.318(16) .
C18 H18A 0.9300 .
C19 C20 1.416(14) .
C19 H19A 0.9300 .
C20 C24 1.384(11) .
C20 C21 1.384(14) .
C21 C22 1.373(14) .
C21 H21A 0.9300 .
C22 C23 1.415(12) .
C22 H22A 0.9300 .
C23 N4 1.334(11) .
C23 H23A 0.9300 .
C24 N4 1.340(10) .
C24 C25 1.428(12) .
C25 N3 1.372(11) .
C26 C27 1.3900 .
C26 C31 1.3900 .
C26 S1 1.84(2) .
C27 N5 1.30(3) .
C27 C28 1.3900 .
C28 C29 1.3900 .
C28 H28 0.9300 .
C29 C30 1.3900 .
C29 S1 1.68(2) 2
C30 C31 1.3900 .
C30 H30 0.9300 .
C31 H31 0.9300 .
N5 H5A 0.8600 .
N5 H5B 0.8600 .
C32 C33 1.3900 .
C32 C37 1.3900 .
C32 S2 1.68(2) .
C33 C34 1.3900 .
C33 N6 1.57(3) .
C34 C35 1.3900 .
C34 H34 0.9300 .
C35 C36 1.3900 .
C35 S2 1.847(19) 2_756
C36 C37 1.3900 .
C36 H36 0.9300 .
C37 H37 0.9300 .
N6 H6B 0.8600 .
N6 H6C 0.8600 .
Gd1 O2 2.327(5) 2_655
Gd1 O3 2.332(5) .
Gd1 O6 2.343(5) .
Gd1 O1 2.389(5) .
Gd1 N1 2.532(6) .
Gd1 N2 2.550(7) .
Gd1 N4 2.558(7) .
Gd1 N3 2.579(7) .
O2 Gd1 2.327(5) 2_655
O3 S1 1.487(5) .
O4 S1 1.439(6) .
O5 S1 1.437(6) .
O6 S2 1.462(6) .
O7 S2 1.449(8) .
O8 S2 1.436(7) .
S1 C29 1.68(2) 2
S2 C35 1.85(2) 2_756
