#------------------------------------------------------------------------------
#$Date: 2016-03-26 03:01:50 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180165 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/61/7106187.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_7106187
loop_
_publ_author_name
'Qing-Yuan Yang'
'Kang Li'
'Jian Luo'
'Mei Pan'
'Cheng-Yong Su'
_publ_section_title
;
 A simple topological identification method for highly (3,12)-connected 3D
 MOFs showing anion exchange and luminescent propertie
;
_journal_name_full               Chem.Commun.
_journal_page_first              4234
_journal_paper_doi               10.1039/c0cc05464j
_journal_volume                  47
_journal_year                    2011
_chemical_formula_sum            'C63 H76 F9 Gd N6 O22 S3'
_chemical_formula_weight         1693.73
_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                118.509(5)
_cell_angle_beta                 103.354(4)
_cell_angle_gamma                96.640(5)
_cell_formula_units_Z            2
_cell_length_a                   14.9365(8)
_cell_length_b                   17.1361(10)
_cell_length_c                   17.3016(8)
_cell_measurement_reflns_used    14277
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26
_cell_measurement_theta_min      2.94
_cell_volume                     3651.7(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  Germini
_diffrn_measurement_method       'ω scan'
_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    0.1100
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            22845
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.03
_exptl_absorpt_coefficient_mu    1.093
_exptl_absorpt_correction_T_max  0.8985
_exptl_absorpt_correction_T_min  0.7350
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.540
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1730
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.471
_refine_diff_density_min         -1.094
_refine_diff_density_rms         0.132
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     937
_refine_ls_number_reflns         14269
_refine_ls_number_restraints     156
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0837
_refine_ls_R_factor_gt           0.0589
_refine_ls_shift/su_max          0.068
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0705P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1397
_refine_ls_wR_factor_ref         0.1460
_reflns_number_gt                10447
_reflns_number_total             14269
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0cc05464j.txt
_cod_data_source_block           2
_cod_original_cell_volume        3651.7(3)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7106187
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 -0.11921(2) 0.458392(19) 0.39204(2) 0.01742(10) Uani 1 1 d . . .
S1 S 0.07891(17) 0.77234(13) 0.10497(15) 0.0530(6) Uani 1 1 d . . .
S2 S 0.2894(2) 0.10119(17) 0.54885(19) 0.0763(8) Uani 1 1 d . . .
O1 O 0.7302(3) 0.4407(3) 0.2964(4) 0.0431(12) Uani 1 1 d . . .
O1W O 0.0792(6) 0.8716(5) 0.3639(6) 0.113(3) Uani 1 1 d . . .
O2 O 0.0910(3) 0.4508(3) -0.3310(3) 0.0282(10) Uani 1 1 d . . .
O3 O 0.0449(3) 0.5505(2) 0.4746(3) 0.0217(9) Uani 1 1 d . . .
O3W O 0.0885(7) 0.9059(7) 0.6205(8) 0.132(3) Uani 1 1 d . . .
O4 O -0.7909(3) 0.6766(3) 0.6351(3) 0.0310(10) Uani 1 1 d . . .
O12 O 0.3437(6) 0.1506(5) 0.5215(5) 0.094(2) Uani 1 1 d . . .
O5 O -0.1679(4) 0.5674(3) 0.5001(3) 0.0421(13) Uani 1 1 d . . .
O11 O 0.2974(9) 0.1522(6) 0.6450(6) 0.144(4) Uani 1 1 d U . .
O5W O -0.0722(10) 0.9351(8) 0.1983(11) 0.202(6) Uani 1 1 d U . .
O6 O -0.0550(3) 1.3578(3) 1.2895(3) 0.0354(12) Uani 1 1 d . . .
O10 O 0.1941(6) 0.0520(5) 0.4869(7) 0.123(3) Uani 1 1 d . . .
O4W O 0.2254(12) 0.154(3) 0.7822(19) 0.55(3) Uani 1 1 d . . .
O7 O 0.0557(5) 0.7538(4) 0.1717(4) 0.0666(18) Uani 1 1 d . . .
O8 O 0.0565(5) 0.6926(4) 0.0144(4) 0.0680(18) Uani 1 1 d . . .
O9 O 0.0529(5) 0.8508(4) 0.1058(5) 0.0738(19) Uani 1 1 d . . .
O16 O -0.4635(9) 0.6873(8) 0.6250(10) 0.171(5) Uani 1 1 d DU . .
C62 C 0.3386(9) 0.2824(9) 0.1845(12) 0.208(12) Uani 1 1 d D . .
H62A H 0.3720 0.2719 0.1407 0.312 Uiso 1 1 calc R . .
H62B H 0.2957 0.2255 0.1655 0.312 Uiso 1 1 calc R . .
H62C H 0.3837 0.3060 0.2450 0.312 Uiso 1 1 calc R . .
O2W O -0.0394(6) 0.8613(5) 0.4577(6) 0.105(3) Uani 1 1 d . . .
F1 F 0.2395(5) 0.8768(4) 0.2352(4) 0.093(2) Uani 1 1 d . . .
F2 F 0.2441(4) 0.7406(4) 0.1377(5) 0.0854(18) Uani 1 1 d . . .
F3 F 0.2374(4) 0.8408(3) 0.0979(4) 0.0705(15) Uani 1 1 d . . .
F4 F 0.4340(8) 0.0438(8) 0.5948(11) 0.261(8) Uani 1 1 d . . .
F5 F 0.2995(8) -0.0465(5) 0.5541(7) 0.176(4) Uani 1 1 d . . .
F6 F 0.3433(7) -0.0402(6) 0.4528(8) 0.152(3) Uani 1 1 d . . .
S3 S 0.4386(3) 0.2075(2) -0.0375(2) 0.1054(12) Uani 1 1 d U . .
C57 C 0.5419(14) 0.2374(12) -0.0632(14) 0.138(6) Uani 1 1 d U . .
F7 F 0.5290(11) 0.2116(8) -0.1512(9) 0.215(5) Uani 1 1 d U . .
F8 F 0.5873(8) 0.3224(5) -0.0113(7) 0.178(4) Uani 1 1 d U . .
F9 F 0.6060(8) 0.1907(6) -0.0458(9) 0.183(4) Uani 1 1 d U . .
O13 O 0.3983(10) 0.2789(8) -0.0305(9) 0.203(6) Uani 1 1 d U . .
O14 O 0.3854(7) 0.1150(5) -0.1174(6) 0.116(3) Uani 1 1 d U . .
O15 O 0.4814(7) 0.2058(6) 0.0439(6) 0.120(3) Uani 1 1 d U . .
N1 N 0.5552(4) 0.5755(4) 0.2199(4) 0.0350(13) Uani 1 1 d . . .
N2 N 0.1449(4) 0.4317(3) -0.1000(3) 0.0244(11) Uani 1 1 d . . .
N3 N 0.1838(4) 0.6535(3) 0.3508(4) 0.0257(12) Uani 1 1 d . . .
N4 N -0.5608(4) 0.9012(3) 0.7806(4) 0.0284(12) Uani 1 1 d . . .
N5 N -0.1315(4) 1.0831(3) 1.0964(3) 0.0259(12) Uani 1 1 d . . .
N6 N -0.2020(4) 0.8237(3) 0.6487(4) 0.0299(13) Uani 1 1 d . . .
C1 C -0.0960(5) 0.9374(4) 0.8675(5) 0.0396(17) Uani 1 1 d . . .
H1A H -0.0958 0.8853 0.8110 0.059 Uiso 1 1 calc R . .
H1B H -0.0718 0.9290 0.9187 0.059 Uiso 1 1 calc R . .
H1C H -0.0563 0.9922 0.8782 0.059 Uiso 1 1 calc R . .
C55 C 0.2062(7) 0.8095(5) 0.1455(6) 0.057(2) Uani 1 1 d . . .
C2 C -0.3595(5) 1.0095(5) 1.0085(5) 0.0429(18) Uani 1 1 d . . .
H2A H -0.3547 1.0743 1.0381 0.064 Uiso 1 1 calc R . .
H2B H -0.3209 0.9972 1.0519 0.064 Uiso 1 1 calc R . .
H2C H -0.4248 0.9762 0.9881 0.064 Uiso 1 1 calc R . .
C56 C 0.3437(15) 0.0088(9) 0.5379(10) 0.123(6) Uani 1 1 d . . .
C3 C -0.4144(5) 0.9215(5) 0.6753(5) 0.0399(17) Uani 1 1 d . . .
H3A H -0.4138 0.9788 0.6779 0.060 Uiso 1 1 calc R . .
H3B H -0.4781 0.8914 0.6649 0.060 Uiso 1 1 calc R . .
H3C H -0.3930 0.8826 0.6252 0.060 Uiso 1 1 calc R . .
C4 C -0.2318(4) 0.9683(3) 0.9337(4) 0.0260(14) Uani 1 1 d . . .
C5 C -0.3251(5) 0.9793(4) 0.9255(4) 0.0281(15) Uani 1 1 d . . .
C6 C -0.3826(4) 0.9656(4) 0.8415(4) 0.0260(14) Uani 1 1 d . . .
C7 C -0.3493(4) 0.9395(4) 0.7654(4) 0.0271(14) Uani 1 1 d . . .
C8 C -0.2556(5) 0.9332(4) 0.7759(4) 0.0281(14) Uani 1 1 d . . .
C9 C -0.1971(5) 0.9464(4) 0.8589(5) 0.0281(15) Uani 1 1 d . . .
C10 C -0.1696(5) 0.9835(4) 1.0240(4) 0.0317(15) Uani 1 1 d . . .
H10A H -0.2063 0.9528 1.0460 0.038 Uiso 1 1 calc R . .
H10B H -0.1168 0.9563 1.0137 0.038 Uiso 1 1 calc R . .
C11 C -0.1090(4) 1.1459(4) 1.0728(4) 0.0269(14) Uani 1 1 d . . .
H11A H -0.1139 1.1256 1.0112 0.032 Uiso 1 1 calc R . .
C12 C -0.0795(5) 1.2375(4) 1.1366(4) 0.0294(15) Uani 1 1 d . . .
H12A H -0.0633 1.2788 1.1185 0.035 Uiso 1 1 calc R . .
C13 C -0.0731(4) 1.2709(4) 1.2310(4) 0.0275(14) Uani 1 1 d . . .
C14 C -0.0898(5) 1.2030(4) 1.2547(5) 0.0325(16) Uani 1 1 d . . .
H14A H -0.0805 1.2208 1.3165 0.039 Uiso 1 1 calc R . .
C15 C -0.1192(5) 1.1124(4) 1.1876(5) 0.0304(15) Uani 1 1 d . . .
H15A H -0.1313 1.0689 1.2041 0.037 Uiso 1 1 calc R . .
C16 C -0.4795(4) 0.9855(4) 0.8341(5) 0.0327(16) Uani 1 1 d . . .
H16A H -0.4825 1.0228 0.8964 0.039 Uiso 1 1 calc R . .
H16B H -0.4863 1.0213 0.8044 0.039 Uiso 1 1 calc R . .
C17 C -0.5586(5) 0.8282(5) 0.7897(6) 0.048(2) Uani 1 1 d . . .
H17A H -0.5037 0.8286 0.8286 0.058 Uiso 1 1 calc R . .
C18 C -0.6355(5) 0.7530(5) 0.7429(6) 0.048(2) Uani 1 1 d . . .
H18A H -0.6318 0.7037 0.7516 0.058 Uiso 1 1 calc R . .
C19 C -0.7194(5) 0.7478(4) 0.6826(5) 0.0284(14) Uani 1 1 d . . .
C20 C -0.7190(5) 0.8271(4) 0.6771(5) 0.0379(17) Uani 1 1 d . . .
H20A H -0.7731 0.8292 0.6393 0.045 Uiso 1 1 calc R . .
C21 C -0.6413(5) 0.9008(4) 0.7258(5) 0.0344(16) Uani 1 1 d . . .
H21A H -0.6438 0.9524 0.7211 0.041 Uiso 1 1 calc R . .
C22 C -0.2162(5) 0.9176(4) 0.6990(5) 0.0345(16) Uani 1 1 d . . .
H22A H -0.2594 0.9271 0.6549 0.041 Uiso 1 1 calc R . .
H22B H -0.1555 0.9628 0.7249 0.041 Uiso 1 1 calc R . .
C23 C -0.2520(5) 0.7527(4) 0.6463(5) 0.0400(18) Uani 1 1 d . . .
H23A H -0.2953 0.7623 0.6788 0.048 Uiso 1 1 calc R . .
C24 C -0.2413(5) 0.6664(4) 0.5975(5) 0.0408(19) Uani 1 1 d . . .
H24A H -0.2770 0.6184 0.5977 0.049 Uiso 1 1 calc R . .
C25 C -0.1783(5) 0.6488(4) 0.5474(5) 0.0331(16) Uani 1 1 d . . .
C26 C -0.1259(5) 0.7247(5) 0.5522(5) 0.0389(18) Uani 1 1 d . . .
H26A H -0.0812 0.7173 0.5215 0.047 Uiso 1 1 calc R . .
C27 C -0.1396(5) 0.8090(5) 0.6012(5) 0.0412(18) Uani 1 1 d . . .
H27A H -0.1050 0.8584 0.6022 0.049 Uiso 1 1 calc R . .
C28 C 0.4307(6) 0.7189(6) 0.3372(5) 0.057(2) Uani 1 1 d . . .
H28A H 0.4866 0.6984 0.3491 0.086 Uiso 1 1 calc R . .
H28B H 0.4025 0.7305 0.3849 0.086 Uiso 1 1 calc R . .
H28C H 0.4480 0.7745 0.3370 0.086 Uiso 1 1 calc R . .
C29 C 0.0906(5) 0.5399(5) 0.1266(5) 0.0369(16) Uani 1 1 d . . .
H29A H 0.0597 0.5432 0.0735 0.055 Uiso 1 1 calc R . .
H29B H 0.0791 0.5857 0.1805 0.055 Uiso 1 1 calc R . .
H29C H 0.0657 0.4799 0.1155 0.055 Uiso 1 1 calc R . .
C30 C 0.3616(5) 0.4718(5) 0.0000(5) 0.0396(17) Uani 1 1 d . . .
H30A H 0.4295 0.4938 0.0180 0.059 Uiso 1 1 calc R . .
H30B H 0.3310 0.4803 -0.0497 0.059 Uiso 1 1 calc R . .
H30C H 0.3451 0.4075 -0.0208 0.059 Uiso 1 1 calc R . .
C31 C 0.3595(5) 0.6452(4) 0.2432(5) 0.0317(15) Uani 1 1 d . . .
C32 C 0.2612(5) 0.6283(4) 0.2286(4) 0.0263(14) Uani 1 1 d . . .
C33 C 0.1973(4) 0.5571(4) 0.1431(4) 0.0253(13) Uani 1 1 d . . .
C34 C 0.2318(4) 0.5040(4) 0.0715(4) 0.0252(14) Uani 1 1 d . . .
C35 C 0.3289(5) 0.5248(4) 0.0821(5) 0.0304(15) Uani 1 1 d . . .
C36 C 0.3923(4) 0.5958(4) 0.1688(5) 0.0290(14) Uani 1 1 d . . .
C37 C 0.4973(5) 0.6221(5) 0.1818(5) 0.0346(16) Uani 1 1 d . . .
H37A H 0.5043 0.6069 0.1222 0.041 Uiso 1 1 calc R . .
H37B H 0.5222 0.6882 0.2236 0.041 Uiso 1 1 calc R . .
C38 C 0.5272(5) 0.4829(5) 0.1823(7) 0.059(2) Uani 1 1 d . . .
H38A H 0.4673 0.4494 0.1376 0.071 Uiso 1 1 calc R . .
C39 C 0.5852(6) 0.4388(6) 0.2091(7) 0.070(3) Uani 1 1 d . . .
H39A H 0.5637 0.3755 0.1827 0.084 Uiso 1 1 calc R . .
C40 C 0.6765(5) 0.4852(4) 0.2751(5) 0.0372(17) Uani 1 1 d . . .
C41 C 0.7032(5) 0.5801(4) 0.3137(5) 0.0320(15) Uani 1 1 d . . .
H41A H 0.7623 0.6149 0.3593 0.038 Uiso 1 1 calc R . .
C42 C 0.6425(5) 0.6229(5) 0.2846(5) 0.0328(15) Uani 1 1 d . . .
H42A H 0.6623 0.6861 0.3102 0.039 Uiso 1 1 calc R . .
C43 C 0.1640(5) 0.4208(4) -0.0179(5) 0.0327(15) Uani 1 1 d . . .
H43A H 0.1902 0.3683 -0.0314 0.039 Uiso 1 1 calc R . .
H43B H 0.1039 0.4074 -0.0085 0.039 Uiso 1 1 calc R . .
C44 C 0.1206(5) 0.3554(4) -0.1859(5) 0.0293(15) Uani 1 1 d . . .
H44A H 0.1175 0.2983 -0.1916 0.035 Uiso 1 1 calc R . .
C45 C 0.1006(5) 0.3600(4) -0.2640(5) 0.0301(15) Uani 1 1 d . . .
H45A H 0.0828 0.3061 -0.3220 0.036 Uiso 1 1 calc R . .
C46 C 0.1063(4) 0.4456(4) -0.2587(4) 0.0275(14) Uani 1 1 d . . .
C47 C 0.1296(5) 0.5234(4) -0.1680(4) 0.0285(14) Uani 1 1 d . . .
H47A H 0.1325 0.5814 -0.1600 0.034 Uiso 1 1 calc R . .
C48 C 0.1477(5) 0.5144(4) -0.0921(5) 0.0289(14) Uani 1 1 d . . .
H48A H 0.1625 0.5665 -0.0334 0.035 Uiso 1 1 calc R . .
C49 C 0.2241(5) 0.6932(4) 0.3024(5) 0.0339(16) Uani 1 1 d . . .
H49A H 0.2758 0.7476 0.3485 0.041 Uiso 1 1 calc R . .
H49B H 0.1751 0.7126 0.2736 0.041 Uiso 1 1 calc R . .
C50 C 0.1430(5) 0.7074(4) 0.4130(4) 0.0275(14) Uani 1 1 d . . .
H50A H 0.1450 0.7669 0.4257 0.033 Uiso 1 1 calc R . .
C51 C 0.0997(4) 0.6749(4) 0.4565(4) 0.0261(14) Uani 1 1 d . . .
H51A H 0.0740 0.7133 0.4999 0.031 Uiso 1 1 calc R . .
C52 C 0.0926(4) 0.5848(4) 0.4377(4) 0.0218(13) Uani 1 1 d . . .
C53 C 0.1379(5) 0.5330(4) 0.3755(4) 0.0278(14) Uani 1 1 d . . .
H53A H 0.1375 0.4734 0.3620 0.033 Uiso 1 1 calc R . .
C54 C 0.1828(5) 0.5689(4) 0.3346(5) 0.0301(15) Uani 1 1 d . . .
H54A H 0.2134 0.5336 0.2945 0.036 Uiso 1 1 calc R . .
C58 C -0.5381(15) 0.6174(13) 0.5713(15) 0.190(7) Uani 1 1 d DU . .
C59 C -0.5505(16) 0.5365(14) 0.5880(15) 0.215(8) Uani 1 1 d DU . .
H59A H -0.6060 0.4885 0.5404 0.323 Uiso 1 1 calc R . .
H59B H -0.5580 0.5576 0.6478 0.323 Uiso 1 1 calc R . .
H59C H -0.4952 0.5130 0.5860 0.323 Uiso 1 1 calc R . .
C60 C -0.6053(16) 0.6340(14) 0.5065(13) 0.212(8) Uani 1 1 d DU . .
H60A H -0.5732 0.6843 0.5042 0.318 Uiso 1 1 calc R . .
H60B H -0.6584 0.6487 0.5279 0.318 Uiso 1 1 calc R . .
H60C H -0.6280 0.5796 0.4454 0.318 Uiso 1 1 calc R . .
C61 C 0.1755(9) 0.3108(9) 0.1408(11) 0.161(7) Uani 1 1 d D . .
H61A H 0.1567 0.2482 0.0897 0.242 Uiso 1 1 calc R . .
H61B H 0.1555 0.3497 0.1185 0.242 Uiso 1 1 calc R . .
H61C H 0.1463 0.3151 0.1862 0.242 Uiso 1 1 calc R . .
O17 O 0.3068(6) 0.4269(5) 0.2548(6) 0.105(3) Uani 1 1 d D . .
C63 C 0.2893(7) 0.3432(4) 0.1877(5) 0.061(3) Uani 1 1 d 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'
F F 0.0171 0.0103 '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'
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'
N N 0.0061 0.0033 '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'
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
_geom_angle_publ_flag
O5 Gd1 O6 174.33(18) . 1_544 ?
O5 Gd1 O4 102.62(16) . 2_466 ?
O6 Gd1 O4 82.07(15) 1_544 2_466 ?
O5 Gd1 O2 91.55(16) . 2_565 ?
O6 Gd1 O2 86.14(15) 1_544 2_565 ?
O4 Gd1 O2 145.89(16) 2_466 2_565 ?
O5 Gd1 O1 80.54(19) . 1_455 ?
O6 Gd1 O1 103.78(18) 1_544 1_455 ?
O4 Gd1 O1 77.28(15) 2_466 1_455 ?
O2 Gd1 O1 74.66(15) 2_565 1_455 ?
O5 Gd1 O3 79.86(16) . 2_566 ?
O6 Gd1 O3 98.46(16) 1_544 2_566 ?
O4 Gd1 O3 75.34(14) 2_466 2_566 ?
O2 Gd1 O3 138.30(14) 2_565 2_566 ?
O1 Gd1 O3 141.67(15) 1_455 2_566 ?
O5 Gd1 O3 90.65(16) . . ?
O6 Gd1 O3 83.73(14) 1_544 . ?
O4 Gd1 O3 136.72(15) 2_466 . ?
O2 Gd1 O3 72.79(14) 2_565 . ?
O1 Gd1 O3 145.97(14) 1_455 . ?
O3 Gd1 O3 66.66(14) 2_566 . ?
O5 Gd1 Gd1 84.37(14) . 2_566 ?
O6 Gd1 Gd1 91.26(13) 1_544 2_566 ?
O4 Gd1 Gd1 106.66(11) 2_466 2_566 ?
O2 Gd1 Gd1 105.48(11) 2_565 2_566 ?
O1 Gd1 Gd1 164.90(12) 1_455 2_566 ?
O3 Gd1 Gd1 33.50(9) 2_566 2_566 ?
O3 Gd1 Gd1 33.16(9) . 2_566 ?
O8 S1 O7 114.4(3) . . ?
O8 S1 O9 114.9(4) . . ?
O7 S1 O9 114.9(4) . . ?
O8 S1 C55 103.7(4) . . ?
O7 S1 C55 104.7(4) . . ?
O9 S1 C55 102.1(4) . . ?
O12 S2 O11 113.9(5) . . ?
O12 S2 O10 115.0(6) . . ?
O11 S2 O10 114.3(7) . . ?
O12 S2 C56 105.4(7) . . ?
O11 S2 C56 104.1(7) . . ?
O10 S2 C56 102.2(7) . . ?
C40 O1 Gd1 143.1(4) . 1_655 ?
C46 O2 Gd1 146.5(4) . 2_565 ?
C52 O3 Gd1 123.5(4) . 2_566 ?
C52 O3 Gd1 121.6(4) . . ?
Gd1 O3 Gd1 113.34(14) 2_566 . ?
C19 O4 Gd1 152.2(4) . 2_466 ?
C25 O5 Gd1 154.4(4) . . ?
C13 O6 Gd1 139.1(4) . 1_566 ?
C63 C62 H62A 109.5 . . ?
C63 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C63 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
O13 S3 O15 119.9(7) . . ?
O13 S3 O14 116.0(7) . . ?
O15 S3 O14 112.1(5) . . ?
O13 S3 C57 99.5(9) . . ?
O15 S3 C57 100.8(8) . . ?
O14 S3 C57 105.0(8) . . ?
F8 C57 F7 109.0(11) . . ?
F8 C57 F9 104.9(16) . . ?
F7 C57 F9 103.5(17) . . ?
F8 C57 S3 114.1(15) . . ?
F7 C57 S3 116.2(15) . . ?
F9 C57 S3 108.0(9) . . ?
C42 N1 C38 118.6(6) . . ?
C42 N1 C37 120.0(5) . . ?
C38 N1 C37 120.9(6) . . ?
C48 N2 C44 118.9(5) . . ?
C48 N2 C43 122.4(5) . . ?
C44 N2 C43 118.7(5) . . ?
C54 N3 C50 119.5(5) . . ?
C54 N3 C49 124.0(5) . . ?
C50 N3 C49 116.5(5) . . ?
C17 N4 C21 118.9(5) . . ?
C17 N4 C16 122.1(6) . . ?
C21 N4 C16 118.9(5) . . ?
C11 N5 C15 119.3(5) . . ?
C11 N5 C10 120.6(5) . . ?
C15 N5 C10 120.1(5) . . ?
C23 N6 C27 118.7(5) . . ?
C23 N6 C22 121.7(5) . . ?
C27 N6 C22 119.5(5) . . ?
C9 C1 H1A 109.5 . . ?
C9 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C9 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
F3 C55 F2 107.9(7) . . ?
F3 C55 F1 107.8(6) . . ?
F2 C55 F1 107.5(8) . . ?
F3 C55 S1 111.3(7) . . ?
F2 C55 S1 111.0(5) . . ?
F1 C55 S1 111.1(6) . . ?
C5 C2 H2A 109.5 . . ?
C5 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C5 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
F5 C56 F6 106.0(12) . . ?
F5 C56 F4 109.4(14) . . ?
F6 C56 F4 108.6(18) . . ?
F5 C56 S2 113.8(14) . . ?
F6 C56 S2 109.0(10) . . ?
F4 C56 S2 109.8(10) . . ?
C7 C3 H3A 109.5 . . ?
C7 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C7 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C9 C4 C5 119.8(6) . . ?
C9 C4 C10 120.9(6) . . ?
C5 C4 C10 119.3(6) . . ?
C6 C5 C4 119.1(6) . . ?
C6 C5 C2 121.2(6) . . ?
C4 C5 C2 119.6(6) . . ?
C5 C6 C7 120.8(6) . . ?
C5 C6 C16 119.9(6) . . ?
C7 C6 C16 119.1(6) . . ?
C8 C7 C6 119.3(6) . . ?
C8 C7 C3 121.3(6) . . ?
C6 C7 C3 119.4(6) . . ?
C9 C8 C7 120.6(6) . . ?
C9 C8 C22 120.0(6) . . ?
C7 C8 C22 119.3(6) . . ?
C8 C9 C4 120.1(6) . . ?
C8 C9 C1 119.3(6) . . ?
C4 C9 C1 120.6(6) . . ?
N5 C10 C4 111.6(5) . . ?
N5 C10 H10A 109.3 . . ?
C4 C10 H10A 109.3 . . ?
N5 C10 H10B 109.3 . . ?
C4 C10 H10B 109.3 . . ?
H10A C10 H10B 108.0 . . ?
N5 C11 C12 121.7(6) . . ?
N5 C11 H11A 119.2 . . ?
C12 C11 H11A 119.2 . . ?
C11 C12 C13 120.6(6) . . ?
C11 C12 H12A 119.7 . . ?
C13 C12 H12A 119.7 . . ?
O6 C13 C14 123.1(6) . . ?
O6 C13 C12 120.8(6) . . ?
C14 C13 C12 116.1(5) . . ?
C15 C14 C13 120.2(6) . . ?
C15 C14 H14A 119.9 . . ?
C13 C14 H14A 119.9 . . ?
C14 C15 N5 121.8(6) . . ?
C14 C15 H15A 119.1 . . ?
N5 C15 H15A 119.1 . . ?
N4 C16 C6 113.7(5) . . ?
N4 C16 H16A 108.8 . . ?
C6 C16 H16A 108.8 . . ?
N4 C16 H16B 108.8 . . ?
C6 C16 H16B 108.8 . . ?
H16A C16 H16B 107.7 . . ?
N4 C17 C18 121.2(7) . . ?
N4 C17 H17A 119.4 . . ?
C18 C17 H17A 119.4 . . ?
C17 C18 C19 122.1(6) . . ?
C17 C18 H18A 119.0 . . ?
C19 C18 H18A 119.0 . . ?
O4 C19 C18 123.2(6) . . ?
O4 C19 C20 122.3(6) . . ?
C18 C19 C20 114.5(6) . . ?
C21 C20 C19 121.3(7) . . ?
C21 C20 H20A 119.3 . . ?
C19 C20 H20A 119.3 . . ?
N4 C21 C20 121.9(6) . . ?
N4 C21 H21A 119.0 . . ?
C20 C21 H21A 119.0 . . ?
N6 C22 C8 113.2(5) . . ?
N6 C22 H22A 108.9 . . ?
C8 C22 H22A 108.9 . . ?
N6 C22 H22B 108.9 . . ?
C8 C22 H22B 108.9 . . ?
H22A C22 H22B 107.7 . . ?
N6 C23 C24 121.6(6) . . ?
N6 C23 H23A 119.2 . . ?
C24 C23 H23A 119.2 . . ?
C23 C24 C25 121.2(6) . . ?
C23 C24 H24A 119.4 . . ?
C25 C24 H24A 119.4 . . ?
O5 C25 C24 122.0(6) . . ?
O5 C25 C26 122.0(6) . . ?
C24 C25 C26 115.9(6) . . ?
C27 C26 C25 120.6(6) . . ?
C27 C26 H26A 119.7 . . ?
C25 C26 H26A 119.7 . . ?
N6 C27 C26 122.0(6) . . ?
N6 C27 H27A 119.0 . . ?
C26 C27 H27A 119.0 . . ?
C31 C28 H28A 109.5 . . ?
C31 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C31 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C33 C29 H29A 109.5 . . ?
C33 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C33 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C35 C30 H30A 109.5 . . ?
C35 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C35 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 C36 119.4(6) . . ?
C32 C31 C28 121.1(6) . . ?
C36 C31 C28 119.4(6) . . ?
C33 C32 C31 120.2(6) . . ?
C33 C32 C49 119.8(6) . . ?
C31 C32 C49 119.7(6) . . ?
C32 C33 C34 119.5(6) . . ?
C32 C33 C29 120.2(6) . . ?
C34 C33 C29 120.3(6) . . ?
C33 C34 C35 121.1(6) . . ?
C33 C34 C43 119.7(6) . . ?
C35 C34 C43 119.1(6) . . ?
C34 C35 C36 118.4(6) . . ?
C34 C35 C30 119.3(6) . . ?
C36 C35 C30 122.3(6) . . ?
C31 C36 C35 120.9(6) . . ?
C31 C36 C37 119.2(6) . . ?
C35 C36 C37 119.8(6) . . ?
N1 C37 C36 113.7(5) . . ?
N1 C37 H37A 108.8 . . ?
C36 C37 H37A 108.8 . . ?
N1 C37 H37B 108.8 . . ?
C36 C37 H37B 108.8 . . ?
H37A C37 H37B 107.7 . . ?
C39 C38 N1 121.0(7) . . ?
C39 C38 H38A 119.5 . . ?
N1 C38 H38A 119.5 . . ?
C38 C39 C40 122.2(7) . . ?
C38 C39 H39A 118.9 . . ?
C40 C39 H39A 118.9 . . ?
O1 C40 C41 123.8(6) . . ?
O1 C40 C39 120.3(6) . . ?
C41 C40 C39 115.9(7) . . ?
C42 C41 C40 120.4(6) . . ?
C42 C41 H41A 119.8 . . ?
C40 C41 H41A 119.8 . . ?
N1 C42 C41 121.9(6) . . ?
N1 C42 H42A 119.0 . . ?
C41 C42 H42A 119.0 . . ?
N2 C43 C34 114.6(5) . . ?
N2 C43 H43A 108.6 . . ?
C34 C43 H43A 108.6 . . ?
N2 C43 H43B 108.6 . . ?
C34 C43 H43B 108.6 . . ?
H43A C43 H43B 107.6 . . ?
N2 C44 C45 121.9(6) . . ?
N2 C44 H44A 119.1 . . ?
C45 C44 H44A 119.1 . . ?
C44 C45 C46 121.0(6) . . ?
C44 C45 H45A 119.5 . . ?
C46 C45 H45A 119.5 . . ?
O2 C46 C45 121.4(6) . . ?
O2 C46 C47 123.1(6) . . ?
C45 C46 C47 115.5(6) . . ?
C48 C47 C46 120.8(6) . . ?
C48 C47 H47A 119.6 . . ?
C46 C47 H47A 119.6 . . ?
N2 C48 C47 121.9(6) . . ?
N2 C48 H48A 119.1 . . ?
C47 C48 H48A 119.1 . . ?
N3 C49 C32 114.6(5) . . ?
N3 C49 H49A 108.6 . . ?
C32 C49 H49A 108.6 . . ?
N3 C49 H49B 108.6 . . ?
C32 C49 H49B 108.6 . . ?
H49A C49 H49B 107.6 . . ?
C51 C50 N3 120.5(6) . . ?
C51 C50 H50A 119.7 . . ?
N3 C50 H50A 119.7 . . ?
C50 C51 C52 121.7(6) . . ?
C50 C51 H51A 119.1 . . ?
C52 C51 H51A 119.1 . . ?
O3 C52 C53 122.2(5) . . ?
O3 C52 C51 122.1(5) . . ?
C53 C52 C51 115.7(5) . . ?
C54 C53 C52 120.8(5) . . ?
C54 C53 H53A 119.6 . . ?
C52 C53 H53A 119.6 . . ?
N3 C54 C53 121.6(5) . . ?
N3 C54 H54A 119.2 . . ?
C53 C54 H54A 119.2 . . ?
O16 C58 C60 111.3(19) . . ?
O16 C58 C59 119.2(19) . . ?
C60 C58 C59 129(2) . . ?
C58 C59 H59A 109.4 . . ?
C58 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C58 C60 H60A 109.6 . . ?
C58 C60 H60B 109.4 . . ?
H60A C60 H60B 109.5 . . ?
C58 C60 H60C 109.4 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C63 C61 H61A 109.5 . . ?
C63 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C63 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
O17 C63 C62 127.2(10) . . ?
O17 C63 C61 104.5(9) . . ?
C62 C63 C61 120.7(9) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Gd1 O5 2.264(4) . ?
Gd1 O6 2.300(4) 1_544 ?
Gd1 O4 2.308(4) 2_466 ?
Gd1 O2 2.310(4) 2_565 ?
Gd1 O1 2.352(5) 1_455 ?
Gd1 O3 2.403(4) 2_566 ?
Gd1 O3 2.424(4) . ?
Gd1 Gd1 4.0333(7) 2_566 ?
S1 O8 1.430(6) . ?
S1 O7 1.437(5) . ?
S1 O9 1.436(6) . ?
S1 C55 1.786(10) . ?
S2 O12 1.414(7) . ?
S2 O11 1.428(8) . ?
S2 O10 1.429(9) . ?
S2 C56 1.812(15) . ?
O1 C40 1.278(8) . ?
O1 Gd1 2.352(5) 1_655 ?
O2 C46 1.267(7) . ?
O2 Gd1 2.310(4) 2_565 ?
O3 C52 1.315(6) . ?
O3 Gd1 2.403(4) 2_566 ?
O4 C19 1.281(7) . ?
O4 Gd1 2.308(4) 2_466 ?
O5 C25 1.288(7) . ?
O6 C13 1.287(7) . ?
O6 Gd1 2.300(4) 1_566 ?
O16 C58 1.299(16) . ?
C62 C63 1.331(14) . ?
C62 H62A 0.9600 . ?
C62 H62B 0.9600 . ?
C62 H62C 0.9600 . ?
F1 C55 1.337(9) . ?
F2 C55 1.331(9) . ?
F3 C55 1.315(9) . ?
F4 C56 1.336(19) . ?
F5 C56 1.266(15) . ?
F6 C56 1.300(14) . ?
S3 O13 1.392(9) . ?
S3 O15 1.420(8) . ?
S3 O14 1.471(8) . ?
S3 C57 1.788(16) . ?
C57 F8 1.276(17) . ?
C57 F7 1.324(18) . ?
C57 F9 1.386(19) . ?
N1 C42 1.351(9) . ?
N1 C38 1.361(9) . ?
N1 C37 1.490(8) . ?
N2 C48 1.353(7) . ?
N2 C44 1.355(8) . ?
N2 C43 1.486(8) . ?
N3 C54 1.336(7) . ?
N3 C50 1.366(7) . ?
N3 C49 1.486(7) . ?
N4 C17 1.337(8) . ?
N4 C21 1.345(9) . ?
N4 C16 1.489(7) . ?
N5 C11 1.354(8) . ?
N5 C15 1.366(8) . ?
N5 C10 1.488(7) . ?
N6 C23 1.329(8) . ?
N6 C27 1.347(8) . ?
N6 C22 1.489(7) . ?
C1 C9 1.517(9) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C5 1.513(9) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 C7 1.498(10) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 C9 1.405(9) . ?
C4 C5 1.412(9) . ?
C4 C10 1.502(9) . ?
C5 C6 1.398(9) . ?
C6 C7 1.406(9) . ?
C6 C16 1.516(9) . ?
C7 C8 1.393(9) . ?
C8 C9 1.392(9) . ?
C8 C22 1.499(9) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.356(8) . ?
C11 H11A 0.9300 . ?
C12 C13 1.423(9) . ?
C12 H12A 0.9300 . ?
C13 C14 1.422(9) . ?
C14 C15 1.356(8) . ?
C14 H14A 0.9300 . ?
C15 H15A 0.9300 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 C18 1.367(9) . ?
C17 H17A 0.9300 . ?
C18 C19 1.397(10) . ?
C18 H18A 0.9300 . ?
C19 C20 1.407(9) . ?
C20 C21 1.358(9) . ?
C20 H20A 0.9300 . ?
C21 H21A 0.9300 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 C24 1.360(9) . ?
C23 H23A 0.9300 . ?
C24 C25 1.386(9) . ?
C24 H24A 0.9300 . ?
C25 C26 1.393(9) . ?
C26 C27 1.353(9) . ?
C26 H26A 0.9300 . ?
C27 H27A 0.9300 . ?
C28 C31 1.517(10) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 C33 1.519(9) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 C35 1.508(9) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 C32 1.400(9) . ?
C31 C36 1.400(9) . ?
C32 C33 1.395(9) . ?
C32 C49 1.514(8) . ?
C33 C34 1.398(8) . ?
C34 C35 1.401(9) . ?
C34 C43 1.512(9) . ?
C35 C36 1.401(9) . ?
C36 C37 1.513(9) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C38 C39 1.356(10) . ?
C38 H38A 0.9300 . ?
C39 C40 1.399(10) . ?
C39 H39A 0.9300 . ?
C40 C41 1.394(9) . ?
C41 C42 1.381(9) . ?
C41 H41A 0.9300 . ?
C42 H42A 0.9300 . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C44 C45 1.357(9) . ?
C44 H44A 0.9300 . ?
C45 C46 1.415(8) . ?
C45 H45A 0.9300 . ?
C46 C47 1.417(9) . ?
C47 C48 1.363(9) . ?
C47 H47A 0.9300 . ?
C48 H48A 0.9300 . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C50 C51 1.355(8) . ?
C50 H50A 0.9300 . ?
C51 C52 1.403(8) . ?
C51 H51A 0.9300 . ?
C52 C53 1.403(8) . ?
C53 C54 1.367(8) . ?
C53 H53A 0.9300 . ?
C54 H54A 0.9300 . ?
C58 C60 1.482(16) . ?
C58 C59 1.545(16) . ?
C59 H59A 0.9600 . ?
C59 H59B 0.9600 . ?
C59 H59C 0.9600 . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
C61 C63 1.602(13) . ?
C61 H61A 0.9600 . ?
C61 H61B 0.9600 . ?
C61 H61C 0.9600 . ?
O17 C63 1.286(8) . ?
