#------------------------------------------------------------------------------
#$Date: 2016-03-23 21:18:00 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179446 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/43/4334353.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_4334353
loop_
_publ_author_name
'Sumi Ganguly'
'Pradip Pachfule'
'Sukhen Bala'
'Arijit Goswami'
'Sudeshna Bhattacharya'
'Raju Mondal'
_publ_section_title
;
 Azide-Functionalized Lanthanide-Based Metal-Organic Frameworks Showing
 Selective CO2 Gas Adsorption and Postsynthetic Cavity Expansion
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3588
_journal_page_last               3590
_journal_paper_doi               10.1021/ic302823r
_journal_volume                  52
_journal_year                    2013
_chemical_formula_sum            'C60 H61 Gd4 N22 O34'
_chemical_formula_weight         2263.31
_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                85.519(2)
_cell_angle_beta                 77.383(2)
_cell_angle_gamma                84.823(2)
_cell_formula_units_Z            2
_cell_length_a                   12.9215(5)
_cell_length_b                   14.1331(6)
_cell_length_c                   21.8864(9)
_cell_measurement_reflns_used    13193
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      33.10
_cell_measurement_theta_min      2.32
_cell_volume                     3877.5(3)
_computing_cell_refinement       'Bruker APEX-2'
_computing_data_collection       'Bruker APEX-2'
_computing_data_reduction        'Bruker SHELXTL'
_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      120(2)
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device_type  'Bruker APEX-2 CCD area detector'
_diffrn_measurement_method       '/w 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  0.0553
_diffrn_reflns_av_sigmaI/netI    0.0730
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            69860
_diffrn_reflns_theta_full        31.50
_diffrn_reflns_theta_max         31.50
_diffrn_reflns_theta_min         1.62
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    3.480
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.608286
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS v.2.03 (Bruker, 2001), R(int)=0.0819 before correction'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.939
_exptl_crystal_description       Block
_exptl_crystal_F_000             2206
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.20
_refine_diff_density_max         2.900
_refine_diff_density_min         -1.373
_refine_diff_density_rms         0.208
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1129
_refine_ls_number_reflns         24738
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0678
_refine_ls_R_factor_gt           0.0450
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0481P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1004
_refine_ls_wR_factor_ref         0.1089
_reflns_number_gt                18482
_reflns_number_total             24738
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ic302823r_si_003.cif
_cod_data_source_block           12sg025_0m
_cod_database_code               4334353
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Gd1 Gd 0.613052(17) 1.001251(14) 0.861282(9) 0.01345(5) Uani 1 1 d . . .
Gd2 Gd 0.535580(17) 0.565803(14) 0.674687(9) 0.01300(5) Uani 1 1 d . . .
Gd3 Gd 0.879972(17) 0.769740(14) 0.697909(9) 0.01428(5) Uani 1 1 d . . .
Gd4 Gd 0.409354(17) 0.296878(14) 0.805343(9) 0.01274(5) Uani 1 1 d . . .
O1 O 0.6629(3) 0.6457(3) 0.59141(14) 0.0280(8) Uani 1 1 d . . .
O2 O 0.5392(3) 0.5777(2) 0.56002(14) 0.0242(7) Uani 1 1 d . . .
O3 O 0.3145(3) 0.3712(2) 0.73592(13) 0.0174(6) Uani 1 1 d . . .
O4 O 0.3950(3) 0.4801(2) 0.66672(14) 0.0192(7) Uani 1 1 d . . .
N1 N 0.8562(5) 0.8252(4) 0.3978(2) 0.0568(18) Uani 1 1 d . . .
N2 N 0.9072(4) 0.8410(4) 0.3437(2) 0.0381(12) Uani 1 1 d . . .
N3 N 0.9569(5) 0.8620(4) 0.2970(2) 0.0529(15) Uani 1 1 d . . .
C1 C 0.6656(4) 0.6576(3) 0.4815(2) 0.0206(10) Uani 1 1 d . . .
C2 C 0.7385(5) 0.7267(4) 0.4687(2) 0.0311(12) Uani 1 1 d . . .
H2A H 0.7578 0.7545 0.5013 0.037 Uiso 1 1 calc R . .
C3 C 0.7825(5) 0.7538(4) 0.4067(2) 0.0350(14) Uani 1 1 d . . .
C4 C 0.7532(4) 0.7127(4) 0.3578(2) 0.0251(11) Uani 1 1 d . . .
H4A H 0.7802 0.7333 0.3164 0.030 Uiso 1 1 calc R . .
C5 C 0.6831(4) 0.6407(3) 0.37103(19) 0.0185(9) Uani 1 1 d . . .
C6 C 0.6380(4) 0.6146(3) 0.43304(19) 0.0172(9) Uani 1 1 d . . .
H6A H 0.5893 0.5683 0.4421 0.021 Uiso 1 1 calc R . .
C7 C 0.6191(4) 0.6252(3) 0.54799(19) 0.0178(9) Uani 1 1 d . . .
C8 C 0.3447(4) 0.4072(3) 0.68099(19) 0.0164(9) Uani 1 1 d . . .
O1A O 0.5301(3) 0.7333(2) 0.70624(15) 0.0214(7) Uani 1 1 d . . .
O2A O 0.3960(3) 0.6921(2) 0.67033(16) 0.0248(7) Uani 1 1 d . . .
O3A O 0.4796(3) 1.0634(3) 0.80794(16) 0.0278(8) Uani 1 1 d . . .
O4A O 0.3520(3) 1.1573(2) 0.77726(17) 0.0267(8) Uani 1 1 d . . .
N1A N 0.0884(4) 0.9179(4) 0.7539(3) 0.0512(15) Uani 1 1 d . . .
N2A N 0.0274(4) 0.9678(3) 0.7911(3) 0.0401(12) Uani 1 1 d . . .
N3A N -0.0370(4) 1.0078(4) 0.8251(3) 0.0482(14) Uani 1 1 d . . .
C1A C 0.3720(4) 0.8386(3) 0.7208(2) 0.0208(9) Uani 1 1 d . . .
C2A C 0.2630(4) 0.8440(4) 0.7252(3) 0.0295(11) Uani 1 1 d . . .
H2AA H 0.2324 0.7950 0.7113 0.035 Uiso 1 1 calc R . .
C3A C 0.1992(4) 0.9219(4) 0.7502(3) 0.0325(12) Uani 1 1 d . . .
C4A C 0.2446(4) 0.9979(3) 0.7671(2) 0.0250(10) Uani 1 1 d . . .
H4AA H 0.2024 1.0522 0.7809 0.030 Uiso 1 1 calc R . .
C5A C 0.3539(4) 0.9930(3) 0.7634(2) 0.0194(9) Uani 1 1 d . . .
C6A C 0.4180(4) 0.9129(3) 0.7407(2) 0.0179(9) Uani 1 1 d . . .
H6AA H 0.4908 0.9092 0.7390 0.021 Uiso 1 1 calc R . .
C7A C 0.4365(4) 0.7506(3) 0.6977(2) 0.0184(9) Uani 1 1 d . . .
C8A C 0.4001(4) 1.0764(3) 0.7841(2) 0.0195(9) Uani 1 1 d . . .
O1B O 0.5218(3) 0.8843(2) 0.94297(14) 0.0224(7) Uani 1 1 d . . .
O2B O 0.5313(3) 0.8587(2) 0.84440(14) 0.0227(7) Uani 1 1 d . . .
O3B O 0.4057(3) 0.4362(2) 0.85364(15) 0.0264(8) Uani 1 1 d . . .
O4B O 0.4658(3) 0.5470(2) 0.78094(14) 0.0239(7) Uani 1 1 d . . .
N1B N 0.3699(6) 0.5876(4) 1.0620(2) 0.061(2) Uani 1 1 d . . .
N2B N 0.3362(5) 0.5075(4) 1.0765(2) 0.0555(18) Uani 1 1 d . . .
N3B N 0.3025(7) 0.4383(5) 1.0964(3) 0.075(2) Uani 1 1 d . . .
C1B C 0.4694(4) 0.7353(3) 0.9193(2) 0.0198(9) Uani 1 1 d . . .
C2B C 0.4372(5) 0.7042(4) 0.9818(2) 0.0314(13) Uani 1 1 d . . .
H2BA H 0.4393 0.7438 1.0134 0.038 Uiso 1 1 calc R . .
C3B C 0.4017(5) 0.6134(4) 0.9968(2) 0.0372(15) Uani 1 1 d . . .
C4B C 0.3993(5) 0.5534(4) 0.9495(2) 0.0278(12) Uani 1 1 d . . .
H4BA H 0.3753 0.4929 0.9595 0.033 Uiso 1 1 calc R . .
C5B C 0.4329(4) 0.5850(3) 0.88728(19) 0.0173(9) Uani 1 1 d . . .
C6B C 0.4677(4) 0.6753(3) 0.8720(2) 0.0190(9) Uani 1 1 d . . .
H6BA H 0.4898 0.6959 0.8301 0.023 Uiso 1 1 calc R . .
C7B C 0.5092(4) 0.8307(3) 0.9016(2) 0.0191(9) Uani 1 1 d . . .
C8B C 0.4355(4) 0.5181(3) 0.83691(19) 0.0172(9) Uani 1 1 d . . .
O1C O 0.2277(3) 0.3125(2) 0.86986(14) 0.0223(7) Uani 1 1 d . . .
O2C O 0.3520(3) 0.2361(2) 0.91233(14) 0.0225(7) Uani 1 1 d . . .
O3C O 0.7407(3) 0.8753(3) 0.86006(16) 0.0376(10) Uani 1 1 d . . .
O4C O 0.8839(2) 0.8040(2) 0.80158(14) 0.0188(6) Uani 1 1 d . . .
N1C N -0.1060(7) 0.3283(7) 1.0461(4) 0.0256(19) Uiso 0.50 1 d P A 1
N2C N -0.1250(8) 0.3720(7) 0.9998(4) 0.036(2) Uiso 0.50 1 d P A 1
N3C N -0.1537(12) 0.4152(10) 0.9595(7) 0.070(4) Uiso 0.50 1 d P A 1
N1C' N -0.1115(9) 0.2901(8) 1.0344(5) 0.036(2) Uiso 0.50 1 d P A 2
N2C' N -0.1734(12) 0.2629(11) 1.0789(7) 0.074(4) Uiso 0.50 1 d P A 2
N3C' N -0.2383(13) 0.2378(12) 1.1217(8) 0.082(4) Uiso 0.50 1 d P A 2
C1C C 0.1799(4) 0.2614(3) 0.9782(2) 0.0212(10) Uani 1 1 d . . .
C2C C 0.0734(4) 0.2923(4) 0.9814(2) 0.0327(13) Uani 1 1 d . A .
H2CA H 0.0516 0.3196 0.9458 0.039 Uiso 1 1 calc R . .
C3C C 0.0000(4) 0.2822(5) 1.0376(2) 0.0358(14) Uani 1 1 d . . .
C4C C 0.0320(4) 0.2428(4) 1.0910(2) 0.0278(11) Uani 1 1 d . A .
H4CA H -0.0175 0.2356 1.1286 0.033 Uiso 1 1 calc R . .
C5C C 0.1388(4) 0.2139(3) 1.0880(2) 0.0204(9) Uani 1 1 d . . .
C6C C 0.2113(4) 0.2207(3) 1.0314(2) 0.0186(9) Uani 1 1 d . A .
H6CA H 0.2817 0.1978 1.0291 0.022 Uiso 1 1 calc R . .
C7C C 0.2566(4) 0.2707(3) 0.9167(2) 0.0181(9) Uani 1 1 d . . .
C8C C 0.8256(4) 0.8255(3) 0.8531(2) 0.0176(9) Uani 1 1 d . . .
O1D O 0.6279(3) 0.4157(2) 0.64277(15) 0.0226(7) Uani 1 1 d . . .
O2D O 0.5356(3) 0.3163(2) 0.71307(14) 0.0234(7) Uani 1 1 d . . .
O3D O 0.6943(3) 0.9938(2) 0.75542(15) 0.0302(9) Uani 1 1 d . . .
O4D O 0.8372(3) 0.9345(2) 0.68831(15) 0.0253(8) Uani 1 1 d . . .
N1D N 0.9321(4) 0.2134(3) 0.5249(2) 0.0350(12) Uani 1 1 d . . .
N2D N 0.9992(4) 0.1469(3) 0.50592(19) 0.0291(10) Uani 1 1 d . . .
N3D N 1.0648(4) 0.0944(3) 0.4847(2) 0.0358(11) Uani 1 1 d . . .
C1D C 0.6958(4) 0.2536(3) 0.6502(2) 0.0180(9) Uani 1 1 d . . .
C2D C 0.7764(4) 0.2658(3) 0.5971(2) 0.0207(10) Uani 1 1 d . . .
H2DA H 0.7789 0.3234 0.5734 0.025 Uiso 1 1 calc R . .
C3D C 0.8531(4) 0.1920(3) 0.5797(2) 0.0228(10) Uani 1 1 d . . .
C4D C 0.8519(4) 1.1052(3) 0.6153(2) 0.0220(10) Uani 1 1 d . . .
C5D C 0.7703(4) 1.0932(3) 0.66810(19) 0.0198(9) Uani 1 1 d . . .
C6D C 0.6917(4) 1.1662(3) 0.6848(2) 0.0190(9) Uani 1 1 d . . .
C7D C 0.6134(4) 0.3338(3) 0.66968(19) 0.0177(9) Uani 1 1 d . . .
C8D C 0.7671(4) 0.9997(3) 0.7071(2) 0.0212(10) Uani 1 1 d . . .
O1E O 0.6834(3) 0.5651(2) 0.71686(15) 0.0231(7) Uani 1 1 d . . .
O2E O 0.8390(3) 0.6103(2) 0.72508(17) 0.0272(8) Uani 1 1 d . . .
O3E O 0.6951(3) 1.1449(2) 0.84005(15) 0.0229(7) Uani 1 1 d . . .
O4E O 0.5676(3) 0.2595(2) 0.83472(15) 0.0223(7) Uani 1 1 d . . .
H4EA H 0.5308 0.2269 0.8622 0.033 Uiso 1 1 calc R . .
N1E N 1.0388(4) 0.3125(3) 0.7888(2) 0.0316(10) Uani 1 1 d . . .
N2E N 1.0576(3) 0.2375(3) 0.8204(2) 0.0269(9) Uani 1 1 d . . .
N3E N 1.0834(4) 0.1729(3) 0.8481(2) 0.0347(11) Uani 1 1 d . . .
C1E C 0.7975(4) 0.4529(3) 0.7606(2) 0.0183(9) Uani 1 1 d . . .
C2E C 0.9036(4) 0.4249(3) 0.7623(2) 0.0243(10) Uani 1 1 d . . .
H2EA H 0.9564 0.4666 0.7473 0.029 Uiso 1 1 calc R . .
C3E C 0.9293(4) 0.3343(3) 0.7867(2) 0.0226(10) Uani 1 1 d . . .
C4E C 0.8515(4) 0.2706(3) 0.8083(2) 0.0191(9) Uani 1 1 d . . .
H4EB H 0.8697 0.2093 0.8232 0.023 Uiso 1 1 calc R . .
C5E C 0.7462(4) 0.2998(3) 0.8072(2) 0.0173(9) Uani 1 1 d . . .
C6E C 0.7195(4) 0.3903(3) 0.78354(19) 0.0164(9) Uani 1 1 d . . .
H6EA H 0.6489 0.4092 0.7830 0.020 Uiso 1 1 calc R . .
C7E C 0.7701(4) 0.5495(3) 0.7322(2) 0.0188(9) Uani 1 1 d . . .
C8E C 0.6629(4) 1.2303(3) 0.8293(2) 0.0173(9) Uani 1 1 d . . .
O1S O 1.0351(3) 0.6819(2) 0.73140(15) 0.0231(7) Uani 1 1 d . . .
N1S N 1.0977(4) 0.5814(3) 0.8041(2) 0.0293(10) Uani 1 1 d . . .
C1S C 1.0732(6) 0.5190(5) 0.8605(3) 0.0513(18) Uani 1 1 d . . .
H1SA H 0.9978 0.5238 0.8770 0.077 Uiso 1 1 calc R . .
H1SB H 1.1091 0.5376 0.8912 0.077 Uiso 1 1 calc R . .
H1SC H 1.0964 0.4545 0.8505 0.077 Uiso 1 1 calc R . .
C2S C 1.2086(5) 0.5896(5) 0.7756(3) 0.0464(16) Uani 1 1 d . . .
H2SA H 1.2149 0.6181 0.7338 0.070 Uiso 1 1 calc R . .
H2SB H 1.2455 0.5275 0.7740 0.070 Uiso 1 1 calc R . .
H2SC H 1.2391 0.6286 0.8000 0.070 Uiso 1 1 calc R . .
C3S C 1.0207(4) 0.6293(3) 0.7801(2) 0.0251(10) Uani 1 1 d . . .
H3SA H 0.9509 0.6227 0.8014 0.030 Uiso 1 1 calc R . .
O1SA O 0.9604(3) 0.6734(3) 0.61087(17) 0.0334(9) Uani 1 1 d . . .
N1SA N 0.9909(5) 0.5182(4) 0.5910(3) 0.0516(15) Uani 1 1 d . . .
C1SA C 0.9576(18) 0.4303(14) 0.5815(10) 0.087(6) Uiso 0.50 1 d P B 1
H1SD H 0.8842 0.4377 0.5787 0.130 Uiso 0.50 1 calc PR B 1
H1SE H 0.9660 0.3860 0.6160 0.130 Uiso 0.50 1 calc PR B 1
H1SF H 0.9999 0.4067 0.5432 0.130 Uiso 0.50 1 calc PR B 1
C2SA C 1.1058(16) 0.5166(14) 0.5993(9) 0.083(5) Uiso 0.50 1 d P B 1
H2SD H 1.1308 0.5791 0.5893 0.124 Uiso 0.50 1 calc PR B 1
H2SE H 1.1501 0.4725 0.5719 0.124 Uiso 0.50 1 calc PR B 1
H2SF H 1.1086 0.4973 0.6420 0.124 Uiso 0.50 1 calc PR B 1
C3SA C 0.9384(10) 0.5981(10) 0.6004(6) 0.041(3) Uani 0.50 1 d P B 1
H3SC H 0.8673 0.5969 0.5986 0.049 Uiso 0.50 1 calc PR B 1
C1SB C 0.8797(11) 0.5108(10) 0.5764(7) 0.050(3) Uani 0.50 1 d P B 2
H1SG H 0.8475 0.5736 0.5695 0.075 Uiso 0.50 1 calc PR B 2
H1SH H 0.8355 0.4782 0.6112 0.075 Uiso 0.50 1 calc PR B 2
H1SI H 0.8873 0.4762 0.5394 0.075 Uiso 0.50 1 calc PR B 2
C2SB C 1.0504(14) 0.4250(12) 0.5915(8) 0.066(4) Uiso 0.50 1 d P B 2
H2SG H 1.0058 0.3794 0.6166 0.099 Uiso 0.50 1 calc PR B 2
H2SH H 1.1118 0.4294 0.6088 0.099 Uiso 0.50 1 calc PR B 2
H2SI H 1.0725 0.4050 0.5494 0.099 Uiso 0.50 1 calc PR B 2
C3SB C 1.0133(11) 0.5955(10) 0.6062(6) 0.043(3) Uani 0.50 1 d P B 2
H3SD H 1.0802 0.5949 0.6156 0.051 Uiso 0.50 1 calc PR B 2
O1SC O 0.6928(3) 1.0169(3) 0.94897(17) 0.0322(9) Uani 1 1 d . . .
N1SC N 0.8112(8) 1.0277(8) 1.0084(5) 0.034(2) Uani 0.50 1 d P C 1
C1SC C 0.9226(11) 1.0307(12) 1.0035(9) 0.067(5) Uani 0.50 1 d P C 1
H1SJ H 0.9553 1.0524 0.9617 0.101 Uiso 0.50 1 calc PR C 1
H1SK H 0.9530 0.9682 1.0129 0.101 Uiso 0.50 1 calc PR C 1
H1SL H 0.9347 1.0736 1.0327 0.101 Uiso 0.50 1 calc PR C 1
C2SC C 0.7474(10) 0.9996(10) 1.0668(5) 0.044(3) Uani 0.50 1 d P C 1
H2SJ H 0.6813 0.9802 1.0605 0.066 Uiso 0.50 1 calc PR C 1
H2SK H 0.7336 1.0521 1.0935 0.066 Uiso 0.50 1 calc PR C 1
H2SL H 0.7839 0.9473 1.0861 0.066 Uiso 0.50 1 calc PR C 1
C3SC C 0.7743(12) 1.0350(10) 0.9556(5) 0.047(4) Uani 0.50 1 d P C 1
H3SF H 0.8205 1.0575 0.9198 0.056 Uiso 0.50 1 calc PR C 1
N1SD N 0.7688(9) 1.0786(8) 1.0173(5) 0.039(2) Uani 0.50 1 d P C 2
C1SD C 0.8248(18) 1.1501(16) 0.9655(10) 0.101(7) Uiso 0.50 1 d P C 2
H1SM H 0.8501 1.1186 0.9272 0.152 Uiso 0.50 1 calc PR C 2
H1SN H 0.8838 1.1731 0.9786 0.152 Uiso 0.50 1 calc PR C 2
H1SO H 0.7752 1.2026 0.9589 0.152 Uiso 0.50 1 calc PR C 2
C2SD C 0.7787(16) 1.105(2) 1.0736(9) 0.123(11) Uani 0.50 1 d P C 2
H2SM H 0.7094 1.1175 1.0996 0.185 Uiso 0.50 1 calc PR C 2
H2SN H 0.8165 1.1618 1.0678 0.185 Uiso 0.50 1 calc PR C 2
H2SO H 0.8174 1.0550 1.0934 0.185 Uiso 0.50 1 calc PR C 2
C3SD C 0.7101(11) 1.0304(13) 0.9965(8) 0.062(5) Uani 0.50 1 d P C 2
H3SE H 0.6682 0.9953 1.0287 0.075 Uiso 0.50 1 calc PR C 2
O1W O 1.3595(4) 0.6175(3) 0.4995(2) 0.0591(13) Uani 1 1 d . . .
O2W O 1.2327(5) 0.7267(5) 0.5977(3) 0.093(2) Uani 1 1 d . . .
O3W O 0.7718(3) 0.7882(2) 0.61998(15) 0.0242(7) Uani 1 1 d . . .
H3WA H 0.7356 0.8389 0.6236 0.036 Uiso 1 1 calc R B .
O4W O 1.0380(3) 0.8405(3) 0.63751(18) 0.0325(9) Uani 1 1 d . . .
H4WA H 1.0869 0.7991 0.6299 0.049 Uiso 1 1 calc R B .
O5W O 0.6997(3) 0.7739(3) 0.75529(16) 0.0273(8) Uani 1 1 d . . .
H5WA H 0.6614 0.7597 0.7326 0.041 Uiso 1 1 calc R B .
O6W O 0.4890(3) 1.0921(2) 0.93538(14) 0.0222(7) Uani 1 1 d . . .
H6WA H 0.5063 1.0855 0.9694 0.033 Uiso 1 1 calc R C .
O1SE O 0.6310(6) 0.9360(5) 0.6005(3) 0.082(2) Uani 1 1 d . . .
C2SE C 0.4909(13) 1.1037(12) 0.5970(7) 0.137(5) Uiso 1 1 d . . .
N1SE N 0.4666(15) 1.0354(13) 0.5910(8) 0.086(5) Uiso 0.50 1 d P D 1
C1SE C 0.377(3) 1.005(2) 0.5935(15) 0.160(12) Uiso 0.50 1 d P D 1
H1SP H 0.3410 1.0445 0.5655 0.240 Uiso 0.50 1 calc PR D 1
H1SQ H 0.3355 1.0078 0.6355 0.240 Uiso 0.50 1 calc PR D 1
H1SR H 0.3860 0.9409 0.5812 0.240 Uiso 0.50 1 calc PR D 1
C3SE C 0.569(3) 0.947(3) 0.5961(15) 0.135(12) Uiso 0.50 1 d P D 1
H3SB H 0.5431 0.8894 0.5923 0.162 Uiso 0.50 1 calc PR D 1
N1SF N 0.5692(9) 1.0695(8) 0.5585(5) 0.041(2) Uiso 0.50 1 d P D 2
C3SF C 0.6372(11) 0.9982(9) 0.5684(6) 0.039(3) Uiso 0.50 1 d P D 2
H3SG H 0.7044 1.0022 0.5426 0.046 Uiso 0.50 1 calc PR D 2
C2SF C 0.603(2) 1.1409(19) 0.5063(12) 0.129(9) Uiso 0.50 1 d P D 2
H2SP H 0.6049 1.2014 0.5230 0.194 Uiso 0.50 1 calc PR D 2
H2SQ H 0.5530 1.1466 0.4792 0.194 Uiso 0.50 1 calc PR D 2
H2SR H 0.6722 1.1211 0.4829 0.194 Uiso 0.50 1 calc PR D 2
H6D H 0.643(4) 1.161(3) 0.718(2) 0.016(12) Uiso 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'
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'
Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O3C Gd1 O3D 76.27(12) . .
O3C Gd1 O3E 109.79(14) . .
O3D Gd1 O3E 77.84(12) . .
O3C Gd1 O3A 140.70(13) . .
O3D Gd1 O3A 75.71(13) . .
O3E Gd1 O3A 90.51(12) . .
O3C Gd1 O6W 139.08(11) . .
O3D Gd1 O6W 144.19(11) . .
O3E Gd1 O6W 82.45(12) . .
O3A Gd1 O6W 74.87(12) . .
O3C Gd1 O1SC 73.91(14) . .
O3D Gd1 O1SC 128.87(14) . .
O3E Gd1 O1SC 74.57(12) . .
O3A Gd1 O1SC 145.26(13) . .
O6W Gd1 O1SC 72.22(13) . .
O3C Gd1 O2B 73.01(14) . .
O3D Gd1 O2B 83.99(12) . .
O3E Gd1 O2B 160.14(11) . .
O3A Gd1 O2B 77.15(12) . .
O6W Gd1 O2B 108.64(12) . .
O1SC Gd1 O2B 124.03(11) . .
O3C Gd1 O1B 77.05(13) . .
O3D Gd1 O1B 133.97(11) . .
O3E Gd1 O1B 147.12(11) . .
O3A Gd1 O1B 104.11(12) . .
O6W Gd1 O1B 73.51(11) . .
O1SC Gd1 O1B 76.90(12) . .
O2B Gd1 O1B 52.48(10) . .
O3C Gd1 C7B 71.24(15) . .
O3D Gd1 C7B 108.43(13) . .
O3E Gd1 C7B 173.60(12) . .
O3A Gd1 C7B 92.32(13) . .
O6W Gd1 C7B 92.74(13) . .
O1SC Gd1 C7B 99.98(13) . .
O2B Gd1 C7B 26.15(11) . .
O1B Gd1 C7B 26.48(11) . .
O1E Gd2 O4B 77.47(12) . .
O1E Gd2 O4 144.96(11) . .
O4B Gd2 O4 83.64(11) . .
O1E Gd2 O1D 78.72(12) . .
O4B Gd2 O1D 106.92(11) . .
O4 Gd2 O1D 78.97(12) . .
O1E Gd2 O2A 129.06(11) . .
O4B Gd2 O2A 87.36(12) . .
O4 Gd2 O2A 78.45(11) . .
O1D Gd2 O2A 151.64(11) . .
O1E Gd2 O1 76.68(12) . .
O4B Gd2 O1 146.53(11) . .
O4 Gd2 O1 129.16(10) . .
O1D Gd2 O1 88.43(12) . .
O2A Gd2 O1 92.67(12) . .
O1E Gd2 O2 124.32(12) . .
O4B Gd2 O2 158.12(12) . .
O4 Gd2 O2 76.51(11) . .
O1D Gd2 O2 78.43(11) . .
O2A Gd2 O2 79.81(12) . .
O1 Gd2 O2 52.67(11) . .
O1E Gd2 O1A 76.61(11) . .
O4B Gd2 O1A 79.11(11) . .
O4 Gd2 O1A 128.41(11) . .
O1D Gd2 O1A 152.61(11) . .
O2A Gd2 O1A 52.70(11) . .
O1 Gd2 O1A 74.50(12) . .
O2 Gd2 O1A 106.15(11) . .
O1E Gd2 C7A 102.56(12) . .
O4B Gd2 C7A 79.73(12) . .
O4 Gd2 C7A 102.74(13) . .
O1D Gd2 C7A 173.32(12) . .
O2A Gd2 C7A 26.50(12) . .
O1 Gd2 C7A 85.51(13) . .
O2 Gd2 C7A 95.62(12) . .
O1A Gd2 C7A 26.47(12) . .
O1E Gd2 C7 100.98(13) . .
O4B Gd2 C7 169.40(12) . .
O4 Gd2 C7 102.64(12) . .
O1D Gd2 C7 82.84(12) . .
O2A Gd2 C7 85.59(12) . .
O1 Gd2 C7 26.54(12) . .
O2 Gd2 C7 26.13(12) . .
O1A Gd2 C7 90.32(12) . .
C7A Gd2 C7 90.48(13) . .
O4D Gd3 O2E 153.89(12) . .
O4D Gd3 O4C 82.37(11) . .
O2E Gd3 O4C 94.46(12) . .
O4D Gd3 O5W 81.30(12) . .
O2E Gd3 O5W 72.97(12) . .
O4C Gd3 O5W 73.84(11) . .
O4D Gd3 O3W 75.87(12) . .
O2E Gd3 O3W 92.61(12) . .
O4C Gd3 O3W 143.56(11) . .
O5W Gd3 O3W 74.24(12) . .
O4D Gd3 O1SA 124.31(12) . .
O2E Gd3 O1SA 70.93(13) . .
O4C Gd3 O1SA 145.30(12) . .
O5W Gd3 O1SA 127.12(13) . .
O3W Gd3 O1SA 70.24(12) . .
O4D Gd3 O4W 73.01(12) . .
O2E Gd3 O4W 132.65(12) . .
O4C Gd3 O4W 101.97(12) . .
O5W Gd3 O4W 154.31(13) . .
O3W Gd3 O4W 99.16(12) . .
O1SA Gd3 O4W 70.47(14) . .
O4D Gd3 O1S 129.40(12) . .
O2E Gd3 O1S 71.98(11) . .
O4C Gd3 O1S 69.52(11) . .
O5W Gd3 O1S 126.08(11) . .
O3W Gd3 O1S 145.93(11) . .
O1SA Gd3 O1S 75.98(12) . .
O4W Gd3 O1S 72.92(12) . .
O4E Gd4 O3 149.96(11) . .
O4E Gd4 O3B 85.30(13) . .
O3 Gd4 O3B 91.28(11) . .
O4E Gd4 O2D 75.89(12) . .
O3 Gd4 O2D 76.01(11) . .
O3B Gd4 O2D 103.84(12) . .
O4E Gd4 O4A 108.01(12) . 1_545
O3 Gd4 O4A 84.51(11) . 1_545
O3B Gd4 O4A 159.77(13) . 1_545
O2D Gd4 O4A 94.35(13) . 1_545
O4E Gd4 O2C 78.21(11) . .
O3 Gd4 O2C 130.88(11) . .
O3B Gd4 O2C 81.86(12) . .
O2D Gd4 O2C 152.85(11) . .
O4A Gd4 O2C 85.98(12) 1_545 .
O4E Gd4 O1C 129.91(11) . .
O3 Gd4 O1C 77.63(10) . .
O3B Gd4 O1C 76.71(13) . .
O2D Gd4 O1C 153.64(11) . .
O4A Gd4 O1C 83.06(12) 1_545 .
O2C Gd4 O1C 53.39(10) . .
O4E Gd4 C7C 104.07(12) . .
O3 Gd4 C7C 104.17(12) . .
O3B Gd4 C7C 76.93(13) . .
O2D Gd4 C7C 179.22(12) . .
O4A Gd4 C7C 84.92(13) 1_545 .
O2C Gd4 C7C 26.88(11) . .
O1C Gd4 C7C 26.55(11) . .
C7 O1 Gd2 94.0(3) . .
C7 O2 Gd2 92.5(2) . .
C8 O3 Gd4 131.0(3) . .
C8 O4 Gd2 149.7(3) . .
N2 N1 C3 116.6(5) . .
N3 N2 N1 173.4(6) . .
C2 C1 C6 120.6(4) . .
C2 C1 C7 120.5(4) . .
C6 C1 C7 118.9(4) . .
C1 C2 C3 119.4(4) . .
C1 C2 H2A 120.3 . .
C3 C2 H2A 120.3 . .
C2 C3 C4 120.4(5) . .
C2 C3 N1 115.7(4) . .
C4 C3 N1 123.9(4) . .
C3 C4 C5 119.8(4) . .
C3 C4 H4A 120.1 . .
C5 C4 H4A 120.1 . .
C6 C5 C4 119.7(4) . .
C6 C5 C8 120.0(4) . 2_666
C4 C5 C8 120.3(4) . 2_666
C1 C6 C5 120.1(4) . .
C1 C6 H6A 120.0 . .
C5 C6 H6A 120.0 . .
O2 C7 O1 120.9(4) . .
O2 C7 C1 120.1(4) . .
O1 C7 C1 119.0(4) . .
O2 C7 Gd2 61.4(2) . .
O1 C7 Gd2 59.5(2) . .
C1 C7 Gd2 178.5(3) . .
O4 C8 O3 125.4(4) . .
O4 C8 C5 117.5(4) . 2_666
O3 C8 C5 117.1(4) . 2_666
C7A O1A Gd2 91.3(3) . .
C7A O2A Gd2 94.7(3) . .
C8A O3A Gd1 165.6(3) . .
C8A O4A Gd4 122.6(3) . 1_565
N2A N1A C3A 117.4(5) . .
N3A N2A N1A 172.7(6) . .
C2A C1A C6A 119.6(4) . .
C2A C1A C7A 118.7(4) . .
C6A C1A C7A 121.6(4) . .
C1A C2A C3A 120.6(5) . .
C1A C2A H2AA 119.7 . .
C3A C2A H2AA 119.7 . .
C4A C3A C2A 120.1(5) . .
C4A C3A N1A 124.5(5) . .
C2A C3A N1A 115.3(5) . .
C3A C4A C5A 119.7(5) . .
C3A C4A H4AA 120.2 . .
C5A C4A H4AA 120.2 . .
C4A C5A C6A 120.3(4) . .
C4A C5A C8A 118.1(4) . .
C6A C5A C8A 121.6(4) . .
C1A C6A C5A 119.5(4) . .
C1A C6A H6AA 120.2 . .
C5A C6A H6AA 120.2 . .
O1A C7A O2A 120.1(4) . .
O1A C7A C1A 120.4(4) . .
O2A C7A C1A 119.5(4) . .
O1A C7A Gd2 62.2(2) . .
O2A C7A Gd2 58.8(2) . .
C1A C7A Gd2 169.0(3) . .
O3A C8A O4A 123.4(4) . .
O3A C8A C5A 120.1(4) . .
O4A C8A C5A 116.5(4) . .
C7B O1B Gd1 92.0(2) . .
C7B O2B Gd1 95.1(3) . .
C8B O3B Gd4 135.8(3) . .
C8B O4B Gd2 167.3(3) . .
N2B N1B C3B 117.0(5) . .
N3B N2B N1B 172.2(6) . .
C2B C1B C6B 120.1(4) . .
C2B C1B C7B 121.2(4) . .
C6B C1B C7B 118.7(4) . .
C1B C2B C3B 119.6(4) . .
C1B C2B H2BA 120.2 . .
C3B C2B H2BA 120.2 . .
C2B C3B C4B 120.3(4) . .
C2B C3B N1B 115.8(4) . .
C4B C3B N1B 123.8(4) . .
C5B C4B C3B 119.4(4) . .
C5B C4B H4BA 120.3 . .
C3B C4B H4BA 120.3 . .
C6B C5B C4B 120.6(4) . .
C6B C5B C8B 120.4(4) . .
C4B C5B C8B 118.9(4) . .
C5B C6B C1B 119.9(4) . .
C5B C6B H6BA 120.0 . .
C1B C6B H6BA 120.0 . .
O2B C7B O1B 119.7(4) . .
O2B C7B C1B 119.3(4) . .
O1B C7B C1B 121.0(4) . .
O2B C7B Gd1 58.7(2) . .
O1B C7B Gd1 61.5(2) . .
C1B C7B Gd1 172.3(3) . .
O4B C8B O3B 123.7(4) . .
O4B C8B C5B 118.6(4) . .
O3B C8B C5B 117.7(4) . .
C7C O1C Gd4 92.1(3) . .
C7C O2C Gd4 94.1(2) . .
C8C O3C Gd1 164.0(4) . .
C8C O4C Gd3 143.0(3) . .
N2C N1C C3C 114.1(8) . .
N3C N2C N1C 172.8(13) . .
N2C' N1C' C3C 117.8(11) . .
N3C' N2C' N1C' 176.9(18) . .
C6C C1C C2C 119.4(4) . .
C6C C1C C7C 121.7(4) . .
C2C C1C C7C 118.9(4) . .
C3C C2C C1C 120.1(4) . .
C3C C2C H2CA 120.0 . .
C1C C2C H2CA 120.0 . .
C4C C3C C2C 120.3(5) . .
C4C C3C N1C 116.9(5) . .
C2C C3C N1C 121.7(5) . .
C4C C3C N1C' 120.7(6) . .
C2C C3C N1C' 116.9(6) . .
N1C C3C N1C' 25.2(5) . .
C3C C4C C5C 119.6(4) . .
C3C C4C H4CA 120.2 . .
C5C C4C H4CA 120.2 . .
C6C C5C C4C 120.0(4) . .
C6C C5C C8C 120.5(4) . 2_667
C4C C5C C8C 119.5(4) . 2_667
C5C C6C C1C 120.5(4) . .
C5C C6C H6CA 119.7 . .
C1C C6C H6CA 119.7 . .
O1C C7C O2C 120.2(4) . .
O1C C7C C1C 120.5(4) . .
O2C C7C C1C 119.2(4) . .
O1C C7C Gd4 61.3(2) . .
O2C C7C Gd4 59.1(2) . .
C1C C7C Gd4 175.7(3) . .
O3C C8C O4C 125.7(4) . .
O3C C8C C5C 116.9(4) . 2_667
O4C C8C C5C 117.3(4) . 2_667
C7D O1D Gd2 127.9(3) . .
C7D O2D Gd4 169.0(3) . .
C8D O3D Gd1 157.4(4) . .
C8D O4D Gd3 143.5(3) . .
N2D N1D C3D 116.5(4) . .
N3D N2D N1D 172.7(5) . .
C2D C1D C6D 119.4(4) . 1_545
C2D C1D C7D 120.1(4) . .
C6D C1D C7D 120.4(4) 1_545 .
C3D C2D C1D 120.0(4) . .
C3D C2D H2DA 120.0 . .
C1D C2D H2DA 120.0 . .
C2D C3D C4D 121.0(4) . 1_545
C2D C3D N1D 114.8(4) . .
C4D C3D N1D 124.2(4) 1_545 .
C5D C4D C3D 118.7(4) . 1_565
C6D C5D C4D 120.4(4) . .
C6D C5D C8D 120.0(4) . .
C4D C5D C8D 119.6(4) . .
C5D C6D C1D 120.4(4) . 1_565
C5D C6D H6D 121(3) . .
C1D C6D H6D 118(3) 1_565 .
O2D C7D O1D 123.6(4) . .
O2D C7D C1D 117.8(4) . .
O1D C7D C1D 118.5(4) . .
O3D C8D O4D 125.5(4) . .
O3D C8D C5D 117.1(4) . .
O4D C8D C5D 117.4(4) . .
C7E O1E Gd2 167.2(3) . .
C7E O2E Gd3 147.2(3) . .
C8E O3E Gd1 134.3(3) . .
C8E O4E Gd4 157.7(3) 1_545 .
C8E O4E H4EA 109.5 1_545 .
Gd4 O4E H4EA 82.3 . .
N2E N1E C3E 115.0(4) . .
N3E N2E N1E 173.8(5) . .
C6E C1E C2E 119.7(4) . .
C6E C1E C7E 120.8(4) . .
C2E C1E C7E 119.5(4) . .
C3E C2E C1E 119.4(4) . .
C3E C2E H2EA 120.3 . .
C1E C2E H2EA 120.3 . .
C2E C3E C4E 120.9(4) . .
C2E C3E N1E 115.9(4) . .
C4E C3E N1E 123.2(4) . .
C3E C4E C5E 119.1(4) . .
C3E C4E H4EB 120.4 . .
C5E C4E H4EB 120.4 . .
C6E C5E C4E 120.4(4) . .
C6E C5E C8E 120.6(4) . 1_545
C4E C5E C8E 118.9(4) . 1_545
C5E C6E C1E 120.4(4) . .
C5E C6E H6EA 119.8 . .
C1E C6E H6EA 119.8 . .
O1E C7E O2E 124.0(4) . .
O1E C7E C1E 118.8(4) . .
O2E C7E C1E 117.2(4) . .
O4E C8E O3E 124.4(4) 1_565 .
O4E C8E C5E 118.6(4) 1_565 1_565
O3E C8E C5E 117.0(4) . 1_565
C3S O1S Gd3 119.4(3) . .
C3S N1S C2S 121.5(5) . .
C3S N1S C1S 121.2(5) . .
C2S N1S C1S 117.2(5) . .
N1S C1S H1SA 109.5 . .
N1S C1S H1SB 109.5 . .
H1SA C1S H1SB 109.5 . .
N1S C1S H1SC 109.5 . .
H1SA C1S H1SC 109.5 . .
H1SB C1S H1SC 109.5 . .
N1S C2S H2SA 109.5 . .
N1S C2S H2SB 109.5 . .
H2SA C2S H2SB 109.5 . .
N1S C2S H2SC 109.5 . .
H2SA C2S H2SC 109.5 . .
H2SB C2S H2SC 109.5 . .
O1S C3S N1S 125.0(5) . .
O1S C3S H3SA 117.5 . .
N1S C3S H3SA 117.5 . .
C3SA O1SA C3SB 48.8(9) . .
C3SA O1SA Gd3 128.5(6) . .
C3SB O1SA Gd3 133.9(6) . .
C3SB N1SA C3SA 46.9(8) . .
C3SB N1SA C1SA 172.8(12) . .
C3SA N1SA C1SA 130.4(12) . .
C3SB N1SA C2SB 129.2(11) . .
C3SA N1SA C2SB 170.5(10) . .
C1SA N1SA C2SB 52.2(10) . .
C3SB N1SA C2SA 67.0(10) . .
C3SA N1SA C2SA 113.9(11) . .
C1SA N1SA C2SA 115.3(12) . .
C2SB N1SA C2SA 63.3(10) . .
C3SB N1SA C1SB 119.0(9) . .
C3SA N1SA C1SB 72.2(8) . .
C1SA N1SA C1SB 59.3(10) . .
C2SB N1SA C1SB 111.4(9) . .
C2SA N1SA C1SB 172.9(10) . .
N1SA C1SA H1SD 109.5 . .
N1SA C1SA H1SE 109.5 . .
N1SA C1SA H1SF 109.5 . .
N1SA C2SA H2SD 109.5 . .
N1SA C2SA H2SE 109.5 . .
N1SA C2SA H2SF 109.5 . .
O1SA C3SA N1SA 133.8(12) . .
O1SA C3SA H3SC 113.1 . .
N1SA C3SA H3SC 113.1 . .
N1SA C1SB H1SG 109.5 . .
N1SA C1SB H1SH 109.5 . .
H1SG C1SB H1SH 109.5 . .
N1SA C1SB H1SI 109.5 . .
H1SG C1SB H1SI 109.5 . .
H1SH C1SB H1SI 109.5 . .
N1SA C2SB H2SG 109.5 . .
N1SA C2SB H2SH 109.5 . .
H2SG C2SB H2SH 109.5 . .
N1SA C2SB H2SI 109.5 . .
H2SG C2SB H2SI 109.5 . .
H2SH C2SB H2SI 109.5 . .
O1SA C3SB N1SA 130.1(12) . .
O1SA C3SB H3SD 114.9 . .
N1SA C3SB H3SD 114.9 . .
C3SD O1SC C3SC 56.3(9) . .
C3SD O1SC Gd1 166.0(8) . .
C3SC O1SC Gd1 136.0(6) . .
C3SC N1SC C2SC 121.8(10) . .
C3SC N1SC C1SC 118.4(12) . .
C2SC N1SC C1SC 118.7(11) . .
O1SC C3SC N1SC 128.3(11) . .
O1SC C3SC H3SF 115.9 . .
N1SC C3SC H3SF 115.9 . .
C3SD N1SD C2SD 137.9(16) . .
C3SD N1SD C1SD 111.1(14) . .
C2SD N1SD C1SD 108.3(16) . .
N1SD C1SD H1SM 109.5 . .
N1SD C1SD H1SN 109.5 . .
H1SM C1SD H1SN 109.5 . .
N1SD C1SD H1SO 109.5 . .
H1SM C1SD H1SO 109.5 . .
H1SN C1SD H1SO 109.5 . .
N1SD C2SD H2SM 109.5 . .
N1SD C2SD H2SN 109.5 . .
H2SM C2SD H2SN 109.5 . .
N1SD C2SD H2SO 109.5 . .
H2SM C2SD H2SO 109.5 . .
H2SN C2SD H2SO 109.5 . .
O1SC C3SD N1SD 138.2(18) . .
O1SC C3SD H3SE 110.9 . .
N1SD C3SD H3SE 110.9 . .
Gd3 O3W H3WA 109.5 . .
Gd3 O4W H4WA 109.5 . .
Gd3 O5W H5WA 109.5 . .
Gd1 O6W H6WA 109.5 . .
C3SE O1SE C3SF 78(2) . .
N1SE C2SE N1SF 77.8(16) . .
C2SE N1SE C1SE 133(3) . .
C2SE N1SE C3SE 110(2) . .
C1SE N1SE C3SE 115(2) . .
O1SE C3SE N1SE 146(4) . .
O1SE C3SE H3SB 107.0 . .
N1SE C3SE H3SB 107.0 . .
C2SE N1SF C3SF 127.8(12) . .
C2SE N1SF C2SF 109.8(15) . .
C3SF N1SF C2SF 118.7(15) . .
O1SE C3SF N1SF 132.9(13) . .
O1SE C3SF H3SG 113.5 . .
N1SF C3SF H3SG 113.5 . .
N1SF C2SF H2SP 109.5 . .
N1SF C2SF H2SQ 109.5 . .
H2SP C2SF H2SQ 109.5 . .
N1SF C2SF H2SR 109.5 . .
H2SP C2SF H2SR 109.5 . .
H2SQ C2SF H2SR 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Gd1 O3C 2.313(4) .
Gd1 O3D 2.332(3) .
Gd1 O3E 2.343(3) .
Gd1 O3A 2.357(3) .
Gd1 O6W 2.381(3) .
Gd1 O1SC 2.401(4) .
Gd1 O2B 2.446(3) .
Gd1 O1B 2.507(3) .
Gd1 C7B 2.851(4) .
Gd2 O1E 2.295(3) .
Gd2 O4B 2.307(3) .
Gd2 O4 2.316(3) .
Gd2 O1D 2.413(3) .
Gd2 O2A 2.432(3) .
Gd2 O1 2.451(3) .
Gd2 O2 2.493(3) .
Gd2 O1A 2.508(3) .
Gd2 C7A 2.834(4) .
Gd2 C7 2.837(4) .
Gd3 O4D 2.348(3) .
Gd3 O2E 2.363(3) .
Gd3 O4C 2.369(3) .
Gd3 O5W 2.391(3) .
Gd3 O3W 2.416(3) .
Gd3 O1SA 2.418(4) .
Gd3 O4W 2.429(3) .
Gd3 O1S 2.479(3) .
Gd4 O4E 2.280(3) .
Gd4 O3 2.290(3) .
Gd4 O3B 2.298(3) .
Gd4 O2D 2.317(3) .
Gd4 O4A 2.338(3) 1_545
Gd4 O2C 2.411(3) .
Gd4 O1C 2.462(3) .
Gd4 C7C 2.804(4) .
O1 C7 1.271(5) .
O2 C7 1.251(6) .
O3 C8 1.262(5) .
O4 C8 1.251(5) .
N1 N2 1.238(6) .
N1 C3 1.423(7) .
N2 N3 1.117(6) .
C1 C2 1.388(7) .
C1 C6 1.388(6) .
C1 C7 1.501(6) .
C2 C3 1.390(7) .
C2 H2A 0.9300 .
C3 C4 1.393(7) .
C4 C5 1.395(7) .
C4 H4A 0.9300 .
C5 C6 1.390(6) .
C5 C8 1.492(6) 2_666
C6 H6A 0.9300 .
C8 C5 1.492(6) 2_666
O1A C7A 1.264(6) .
O2A C7A 1.269(5) .
O3A C8A 1.244(6) .
O4A C8A 1.265(5) .
O4A Gd4 2.338(3) 1_565
N1A N2A 1.221(7) .
N1A C3A 1.422(7) .
N2A N3A 1.129(7) .
C1A C2A 1.386(7) .
C1A C6A 1.394(7) .
C1A C7A 1.491(6) .
C2A C3A 1.387(7) .
C2A H2AA 0.9300 .
C3A C4A 1.381(7) .
C4A C5A 1.392(7) .
C4A H4AA 0.9300 .
C5A C6A 1.398(6) .
C5A C8A 1.510(6) .
C6A H6AA 0.9300 .
O1B C7B 1.272(5) .
O2B C7B 1.261(5) .
O3B C8B 1.256(5) .
O4B C8B 1.250(5) .
N1B N2B 1.244(7) .
N1B C3B 1.422(6) .
N2B N3B 1.123(7) .
C1B C2B 1.387(6) .
C1B C6B 1.395(6) .
C1B C7B 1.479(6) .
C2B C3B 1.393(7) .
C2B H2BA 0.9300 .
C3B C4B 1.397(7) .
C4B C5B 1.386(6) .
C4B H4BA 0.9300 .
C5B C6B 1.383(6) .
C5B C8B 1.500(6) .
C6B H6BA 0.9300 .
O1C C7C 1.254(5) .
O2C C7C 1.271(5) .
O3C C8C 1.235(6) .
O4C C8C 1.254(5) .
N1C N2C 1.206(12) .
N1C C3C 1.442(11) .
N2C N3C 1.143(15) .
N1C' N2C' 1.180(17) .
N1C' C3C 1.452(12) .
N2C' N3C' 1.169(19) .
C1C C6C 1.383(6) .
C1C C2C 1.394(7) .
C1C C7C 1.491(6) .
C2C C3C 1.386(7) .
C2C H2CA 0.9300 .
C3C C4C 1.383(7) .
C4C C5C 1.392(7) .
C4C H4CA 0.9300 .
C5C C6C 1.382(6) .
C5C C8C 1.511(6) 2_667
C6C H6CA 0.9300 .
C8C C5C 1.511(6) 2_667
O1D C7D 1.267(5) .
O2D C7D 1.251(5) .
O3D C8D 1.255(6) .
O4D C8D 1.259(6) .
N1D N2D 1.251(6) .
N1D C3D 1.427(6) .
N2D N3D 1.120(6) .
C1D C2D 1.391(6) .
C1D C6D 1.398(6) 1_545
C1D C7D 1.503(6) .
C2D C3D 1.388(7) .
C2D H2DA 0.9300 .
C3D C4D 1.402(6) 1_545
C4D C5D 1.393(6) .
C4D C3D 1.402(6) 1_565
C5D C6D 1.391(6) .
C5D C8D 1.515(6) .
C6D C1D 1.398(6) 1_565
C6D H6D 0.85(5) .
O1E C7E 1.235(6) .
O2E C7E 1.269(6) .
O3E C8E 1.261(5) .
O4E C8E 1.247(6) 1_545
O4E H4EA 0.8200 .
N1E N2E 1.255(6) .
N1E C3E 1.430(6) .
N2E N3E 1.122(6) .
C1E C6E 1.386(6) .
C1E C2E 1.400(6) .
C1E C7E 1.500(6) .
C2E C3E 1.388(6) .
C2E H2EA 0.9300 .
C3E C4E 1.390(6) .
C4E C5E 1.391(6) .
C4E H4EB 0.9300 .
C5E C6E 1.385(6) .
C5E C8E 1.498(6) 1_545
C6E H6EA 0.9300 .
C8E O4E 1.247(6) 1_565
C8E C5E 1.498(6) 1_565
O1S C3S 1.240(6) .
N1S C3S 1.333(6) .
N1S C2S 1.444(8) .
N1S C1S 1.452(7) .
C1S H1SA 0.9600 .
C1S H1SB 0.9600 .
C1S H1SC 0.9600 .
C2S H2SA 0.9600 .
C2S H2SB 0.9600 .
C2S H2SC 0.9600 .
C3S H3SA 0.9300 .
O1SA C3SA 1.178(13) .
O1SA C3SB 1.241(13) .
N1SA C3SB 1.242(15) .
N1SA C3SA 1.270(14) .
N1SA C1SA 1.40(2) .
N1SA C2SB 1.465(17) .
N1SA C2SA 1.53(2) .
N1SA C1SB 1.553(14) .
C1SA H1SD 0.9600 .
C1SA H1SE 0.9600 .
C1SA H1SF 0.9600 .
C2SA H2SD 0.9600 .
C2SA H2SE 0.9600 .
C2SA H2SF 0.9600 .
C3SA H3SC 0.9300 .
C1SB H1SG 0.9600 .
C1SB H1SH 0.9600 .
C1SB H1SI 0.9600 .
C2SB H2SG 0.9600 .
C2SB H2SH 0.9600 .
C2SB H2SI 0.9600 .
C3SB H3SD 0.9300 .
O1SC C3SD 1.144(14) .
O1SC C3SC 1.147(13) .
N1SC C3SC 1.336(15) .
N1SC C2SC 1.411(15) .
N1SC C1SC 1.425(17) .
C1SC H1SJ 0.9600 .
C1SC H1SK 0.9600 .
C1SC H1SL 0.9600 .
C2SC H2SJ 0.9600 .
C2SC H2SK 0.9600 .
C2SC H2SL 0.9600 .
C3SC H3SF 0.9300 .
N1SD C3SD 1.241(16) .
N1SD C2SD 1.351(17) .
N1SD C1SD 1.56(2) .
C1SD H1SM 0.9600 .
C1SD H1SN 0.9600 .
C1SD H1SO 0.9600 .
C2SD H2SM 0.9600 .
C2SD H2SN 0.9600 .
C2SD H2SO 0.9600 .
C3SD H3SE 0.9300 .
O3W H3WA 0.8200 .
O4W H4WA 0.8200 .
O5W H5WA 0.8200 .
O6W H6WA 0.8200 .
O1SE C3SE 0.83(3) .
O1SE C3SF 1.079(13) .
C2SE N1SE 1.07(2) .
C2SE N1SF 1.253(17) .
N1SE C1SE 1.26(3) .
N1SE C3SE 1.75(4) .
C1SE H1SP 0.9600 .
C1SE H1SQ 0.9600 .
C1SE H1SR 0.9600 .
C3SE H3SB 0.9300 .
N1SF C3SF 1.313(16) .
N1SF C2SF 1.48(3) .
C3SF H3SG 0.9300 .
C2SF H2SP 0.9600 .
C2SF H2SQ 0.9600 .
C2SF H2SR 0.9600 .
