#------------------------------------------------------------------------------
#$Date: 2016-03-26 19:24:35 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180433 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/02/7210259.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_7210259
loop_
_publ_author_name
'Luo, Yu-Hui'
'Yue, Feng-Xia'
'Yu, Xiao-Yang'
'Chen, Xin'
'Zhang, Hong'
_publ_section_title
;
 Coordination polymers of lanthanide complexes with benzene dicarboxylato
 ligands
;
_journal_issue                   32
_journal_name_full               CrystEngComm
_journal_page_first              6340
_journal_paper_doi               10.1039/c3ce40357b
_journal_volume                  15
_journal_year                    2013
_chemical_formula_moiety         'C33 H22 Gd O11, H2 O'
_chemical_formula_sum            'C33 H24 Gd O12'
_chemical_formula_weight         769.77
_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                102.7800(10)
_cell_angle_beta                 111.3540(10)
_cell_angle_gamma                100.2750(10)
_cell_formula_units_Z            2
_cell_length_a                   10.4002(6)
_cell_length_b                   11.4239(6)
_cell_length_c                   14.1035(8)
_cell_measurement_reflns_used    4490
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.05
_cell_measurement_theta_min      2.46
_cell_volume                     1458.80(14)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_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  0.0180
_diffrn_reflns_av_sigmaI/netI    0.0381
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            7988
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.63
_exptl_absorpt_coefficient_mu    2.342
_exptl_absorpt_correction_T_max  0.6779
_exptl_absorpt_correction_T_min  0.6268
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.752
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             764
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.212
_refine_diff_density_min         -0.772
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         5612
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0308
_refine_ls_R_factor_gt           0.0280
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0328P)²+1.6785P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0669
_refine_ls_wR_factor_ref         0.0687
_reflns_number_gt                5191
_reflns_number_total             5612
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce40357b.txt
_cod_data_source_block           5
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7210259
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
Gd1 Gd 0.613372(17) 0.563779(14) 0.658266(12) 0.01465(6) Uani 1 1 d .
C1 C 0.7972(4) 0.7860(3) 0.8192(3) 0.0222(8) Uani 1 1 d .
C2 C 0.9010(4) 0.8994(3) 0.9110(3) 0.0233(8) Uani 1 1 d .
C3 C 1.1080(4) 1.0789(3) 0.9906(3) 0.0251(8) Uani 1 1 d .
H3 H 1.1809 1.1329 0.9845 0.030 Uiso 1 1 calc R
C4 C 1.0115(4) 0.9792(3) 0.9017(3) 0.0229(8) Uani 1 1 d .
C5 C 1.0211(4) 0.9648(3) 0.7955(3) 0.0262(8) Uani 1 1 d .
C6 C 1.1363(5) 0.9153(4) 0.7779(3) 0.0302(9) Uani 1 1 d .
C7 C 1.2600(5) 0.9174(4) 0.8614(4) 0.0416(11) Uani 1 1 d .
H7 H 1.2688 0.9428 0.9314 0.050 Uiso 1 1 calc R
C8 C 1.3716(6) 0.8816(5) 0.8415(5) 0.0575(14) Uani 1 1 d .
H8 H 1.4562 0.8869 0.8982 0.069 Uiso 1 1 calc R
C9 C 1.3558(6) 0.8387(5) 0.7378(5) 0.0579(14) Uani 1 1 d U
H9 H 1.4296 0.8138 0.7244 0.070 Uiso 1 1 calc R
C10 C 1.2325(6) 0.8323(5) 0.6543(5) 0.0587(14) Uani 1 1 d U
H10 H 1.2220 0.8014 0.5843 0.070 Uiso 1 1 calc R
C11 C 1.1217(6) 0.8718(5) 0.6732(4) 0.0490(13) Uani 1 1 d .
H11 H 1.0388 0.8689 0.6162 0.059 Uiso 1 1 calc R
C12 C 0.4846(4) 0.7407(3) 0.4961(3) 0.0186(7) Uani 1 1 d .
C13 C 0.4871(4) 0.8742(3) 0.4980(3) 0.0196(7) Uani 1 1 d .
C14 C 0.6057(4) 0.9708(3) 0.5765(3) 0.0209(7) Uani 1 1 d .
H14 H 0.6768 0.9520 0.6286 0.025 Uiso 1 1 calc R
C15 C 0.3803(4) 0.9048(3) 0.4217(3) 0.0197(7) Uani 1 1 d .
C16 C 0.2418(4) 0.8068(3) 0.3407(3) 0.0223(8) Uani 1 1 d .
C17 C 0.2083(4) 0.7807(3) 0.2252(3) 0.0247(8) Uani 1 1 d .
C18 C 0.0715(5) 0.7090(4) 0.1493(3) 0.0380(10) Uani 1 1 d .
H18 H 0.0006 0.6821 0.1714 0.046 Uiso 1 1 calc R
C19 C 0.0395(6) 0.6771(5) 0.0416(4) 0.0503(13) Uani 1 1 d .
H19 H -0.0523 0.6286 -0.0086 0.060 Uiso 1 1 calc R
C20 C 0.1443(7) 0.7177(5) 0.0083(4) 0.0574(15) Uani 1 1 d .
H20 H 0.1230 0.6967 -0.0644 0.069 Uiso 1 1 calc R
C21 C 0.2804(7) 0.7892(6) 0.0830(4) 0.0602(15) Uani 1 1 d .
H21 H 0.3511 0.8155 0.0605 0.072 Uiso 1 1 calc R
C22 C 0.3119(5) 0.8218(5) 0.1904(3) 0.0408(11) Uani 1 1 d .
H22 H 0.4032 0.8717 0.2402 0.049 Uiso 1 1 calc R
C23 C 0.7005(4) 0.4929(3) 0.4315(3) 0.0186(7) Uani 1 1 d .
C24 C 0.8562(4) 0.5019(3) 0.4666(3) 0.0209(7) Uani 1 1 d .
C25 C 0.9299(4) 0.4830(4) 0.5636(3) 0.0259(8) Uani 1 1 d .
H25 H 0.8820 0.4712 0.6066 0.031 Uiso 1 1 calc R
C26 C 0.9283(4) 0.5190(3) 0.4017(3) 0.0233(8) Uani 1 1 d .
C27 C 0.8615(4) 0.5408(4) 0.2952(3) 0.0297(9) Uani 1 1 d .
C28 C 0.7981(4) 0.6465(4) 0.2878(4) 0.0366(10) Uani 1 1 d .
C29 C 0.8154(6) 0.7372(5) 0.3769(5) 0.0506(13) Uani 1 1 d .
H29 H 0.8666 0.7317 0.4445 0.061 Uiso 1 1 calc R
C30 C 0.7575(7) 0.8380(6) 0.3682(5) 0.0716(17) Uani 1 1 d U
H30 H 0.7697 0.9002 0.4284 0.086 Uiso 1 1 calc R
C31 C 0.6814(7) 0.8407(6) 0.2658(5) 0.0671(16) Uani 1 1 d U
H31 H 0.6406 0.9060 0.2579 0.080 Uiso 1 1 calc R
C32 C 0.6639(7) 0.7547(6) 0.1784(5) 0.0644(15) Uani 1 1 d U
H32 H 0.6118 0.7608 0.1113 0.077 Uiso 1 1 calc R
C33 C 0.7228(5) 0.6555(5) 0.1867(5) 0.0532(14) Uani 1 1 d .
H33 H 0.7122 0.5959 0.1254 0.064 Uiso 1 1 calc R
O1 O 0.6837(3) 0.7312(2) 0.8228(2) 0.0287(6) Uani 1 1 d .
O2 O 0.8276(3) 0.7472(2) 0.7420(2) 0.0308(6) Uani 1 1 d .
O3 O 0.9403(3) 0.9997(3) 0.7282(2) 0.0413(7) Uani 1 1 d .
O4 O 0.4296(3) 0.6583(2) 0.40547(19) 0.0253(6) Uani 1 1 d .
O5 O 0.5397(3) 0.7226(2) 0.58474(19) 0.0227(5) Uani 1 1 d .
O6 O 0.1620(3) 0.7528(3) 0.3719(2) 0.0363(7) Uani 1 1 d .
O7 O 0.6179(3) 0.4487(3) 0.3346(2) 0.0256(6) Uani 1 1 d .
O8 O 0.6541(3) 0.5282(2) 0.5021(2) 0.0224(5) Uani 1 1 d .
O9 O 0.8697(4) 0.4758(3) 0.2187(2) 0.0483(8) Uani 1 1 d .
O1W O 0.8379(3) 0.5210(3) 0.7647(2) 0.0354(7) Uani 1 1 d .
H1WA H 0.9285 0.5365 0.7803 0.042 Uiso 1 1 d R
H1WB H 0.7996 0.4453 0.7221 0.042 Uiso 1 1 d R
O2W O 0.5944(3) 0.4638(3) 0.7960(2) 0.0411(7) Uani 1 1 d .
H2WB H 0.6210 0.3991 0.8038 0.049 Uiso 1 1 d R
H2WA H 0.5708 0.4865 0.8474 0.049 Uiso 1 1 d R
O3W O 0.5015(6) 0.6406(5) 0.9139(4) 0.0888(15) Uani 1 1 d .
H3WA H 0.5767 0.6824 0.9120 0.107 Uiso 1 1 d R
H3WB H 0.4412 0.6023 0.8489 0.107 Uiso 1 1 d R
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'
O O 0.0106 0.0060 '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
O8 Gd1 O5 75.94(8) . .
O8 Gd1 O4 75.15(9) . 2_666
O5 Gd1 O4 136.81(8) . 2_666
O8 Gd1 O7 125.96(9) . 2_666
O5 Gd1 O7 77.16(9) . 2_666
O4 Gd1 O7 94.92(9) 2_666 2_666
O8 Gd1 O1 138.91(9) . .
O5 Gd1 O1 80.48(9) . .
O4 Gd1 O1 140.50(9) 2_666 .
O7 Gd1 O1 79.44(9) 2_666 .
O8 Gd1 O2 87.77(9) . .
O5 Gd1 O2 74.09(9) . .
O4 Gd1 O2 135.32(9) 2_666 .
O7 Gd1 O2 127.53(9) 2_666 .
O1 Gd1 O2 53.29(9) . .
O8 Gd1 O1W 93.67(9) . .
O5 Gd1 O1W 139.11(10) . .
O4 Gd1 O1W 74.16(9) 2_666 .
O7 Gd1 O1W 135.26(9) 2_666 .
O1 Gd1 O1W 82.66(10) . .
O2 Gd1 O1W 65.97(10) . .
O8 Gd1 O2W 142.17(9) . .
O5 Gd1 O2W 140.16(9) . .
O4 Gd1 O2W 68.81(9) 2_666 .
O7 Gd1 O2W 69.49(9) 2_666 .
O1 Gd1 O2W 72.69(10) . .
O2 Gd1 O2W 109.89(10) . .
O1W Gd1 O2W 66.09(10) . .
O8 Gd1 O8 76.25(9) . 2_666
O5 Gd1 O8 68.97(8) . 2_666
O4 Gd1 O8 73.44(8) 2_666 2_666
O7 Gd1 O8 50.44(8) 2_666 2_666
O1 Gd1 O8 125.05(8) . 2_666
O2 Gd1 O8 142.26(9) . 2_666
O1W Gd1 O8 147.54(9) . 2_666
O2W Gd1 O8 103.35(9) . 2_666
O8 Gd1 C23 101.49(9) . 2_666
O5 Gd1 C23 70.08(9) . 2_666
O4 Gd1 C23 85.10(9) 2_666 2_666
O7 Gd1 C23 24.68(9) 2_666 2_666
O1 Gd1 C23 101.42(9) . 2_666
O2 Gd1 C23 139.27(9) . 2_666
O1W Gd1 C23 150.25(10) . 2_666
O2W Gd1 C23 86.78(10) . 2_666
O8 Gd1 C23 25.83(8) 2_666 2_666
O8 Gd1 Gd1 41.19(6) . 2_666
O5 Gd1 Gd1 67.24(6) . 2_666
O4 Gd1 Gd1 69.83(6) 2_666 2_666
O7 Gd1 Gd1 85.15(6) 2_666 2_666
O1 Gd1 Gd1 146.62(7) . 2_666
O2 Gd1 Gd1 120.87(6) . 2_666
O1W Gd1 Gd1 127.58(7) . 2_666
O2W Gd1 Gd1 128.59(8) . 2_666
O8 Gd1 Gd1 35.06(5) 2_666 2_666
C23 Gd1 Gd1 60.49(7) 2_666 2_666
O8 Gd1 H1WB 85.6 . .
O5 Gd1 H1WB 151.2 . .
O4 Gd1 H1WB 54.8 2_666 .
O7 Gd1 H1WB 131.6 2_666 .
O1 Gd1 H1WB 100.4 . .
O2 Gd1 H1WB 83.4 . .
O1W Gd1 H1WB 19.5 . .
O2W Gd1 H1WB 64.6 . .
O8 Gd1 H1WB 128.1 2_666 .
C23 Gd1 H1WB 136.4 2_666 .
Gd1 Gd1 H1WB 111.9 2_666 .
O2 C1 O1 121.8(3) . .
O2 C1 C2 119.0(3) . .
O1 C1 C2 119.3(3) . .
C3 C2 C4 119.4(3) 2_777 .
C3 C2 C1 119.1(3) 2_777 .
C4 C2 C1 121.4(3) . .
C4 C3 C2 121.8(4) . 2_777
C4 C3 H3 119.1 . .
C2 C3 H3 119.1 2_777 .
C3 C4 C2 118.8(3) . .
C3 C4 C5 119.5(3) . .
C2 C4 C5 121.6(3) . .
O3 C5 C6 120.9(4) . .
O3 C5 C4 119.9(4) . .
C6 C5 C4 119.1(3) . .
C7 C6 C11 119.1(4) . .
C7 C6 C5 122.7(4) . .
C11 C6 C5 118.1(4) . .
C6 C7 C8 120.6(5) . .
C6 C7 H7 119.7 . .
C8 C7 H7 119.7 . .
C9 C8 C7 119.7(5) . .
C9 C8 H8 120.2 . .
C7 C8 H8 120.2 . .
C10 C9 C8 120.4(6) . .
C10 C9 H9 119.8 . .
C8 C9 H9 119.8 . .
C9 C10 C11 120.5(5) . .
C9 C10 H10 119.7 . .
C11 C10 H10 119.7 . .
C6 C11 C10 119.6(5) . .
C6 C11 H11 120.2 . .
C10 C11 H11 120.2 . .
O5 C12 O4 125.9(3) . .
O5 C12 C13 117.0(3) . .
O4 C12 C13 117.1(3) . .
C14 C13 C15 118.4(3) . .
C14 C13 C12 118.3(3) . .
C15 C13 C12 123.2(3) . .
C13 C14 C15 121.3(3) . 2_676
C13 C14 H14 119.4 . .
C15 C14 H14 119.4 2_676 .
C14 C15 C13 120.3(3) 2_676 .
C14 C15 C16 118.2(3) 2_676 .
C13 C15 C16 121.4(3) . .
O6 C16 C17 122.1(3) . .
O6 C16 C15 119.4(3) . .
C17 C16 C15 118.5(3) . .
C22 C17 C18 118.7(4) . .
C22 C17 C16 121.8(4) . .
C18 C17 C16 119.5(4) . .
C19 C18 C17 120.8(5) . .
C19 C18 H18 119.6 . .
C17 C18 H18 119.6 . .
C18 C19 C20 119.7(5) . .
C18 C19 H19 120.1 . .
C20 C19 H19 120.1 . .
C21 C20 C19 120.0(5) . .
C21 C20 H20 120.0 . .
C19 C20 H20 120.0 . .
C22 C21 C20 120.3(5) . .
C22 C21 H21 119.9 . .
C20 C21 H21 119.9 . .
C21 C22 C17 120.5(5) . .
C21 C22 H22 119.8 . .
C17 C22 H22 119.8 . .
O7 C23 O8 121.5(3) . .
O7 C23 C24 119.5(3) . .
O8 C23 C24 119.0(3) . .
O7 C23 Gd1 54.52(18) . 2_666
O8 C23 Gd1 67.18(19) . 2_666
C24 C23 Gd1 171.1(2) . 2_666
C25 C24 C26 118.8(3) . .
C25 C24 C23 118.7(3) . .
C26 C24 C23 122.3(3) . .
C26 C25 C24 122.2(3) 2_766 .
C26 C25 H25 118.9 2_766 .
C24 C25 H25 118.9 . .
C25 C26 C24 118.9(3) 2_766 .
C25 C26 C27 116.8(3) 2_766 .
C24 C26 C27 124.3(3) . .
O9 C27 C28 121.4(4) . .
O9 C27 C26 118.5(4) . .
C28 C27 C26 120.0(3) . .
C29 C28 C33 119.4(5) . .
C29 C28 C27 122.2(4) . .
C33 C28 C27 118.4(5) . .
C28 C29 C30 121.3(5) . .
C28 C29 H29 119.4 . .
C30 C29 H29 119.4 . .
C31 C30 C29 116.8(6) . .
C31 C30 H30 121.6 . .
C29 C30 H30 121.6 . .
C32 C31 C30 123.1(6) . .
C32 C31 H31 118.4 . .
C30 C31 H31 118.4 . .
C31 C32 C33 120.3(6) . .
C31 C32 H32 119.8 . .
C33 C32 H32 119.8 . .
C32 C33 C28 119.1(6) . .
C32 C33 H33 120.5 . .
C28 C33 H33 120.5 . .
C1 O1 Gd1 93.3(2) . .
C1 O2 Gd1 91.6(2) . .
C12 O4 Gd1 135.7(2) . 2_666
C12 O5 Gd1 140.5(2) . .
C23 O7 Gd1 100.8(2) . 2_666
C23 O8 Gd1 163.6(2) . .
C23 O8 Gd1 87.0(2) . 2_666
Gd1 O8 Gd1 103.75(9) . 2_666
Gd1 O1W H1WA 143.8 . .
Gd1 O1W H1WB 86.4 . .
H1WA O1W H1WB 105.6 . .
Gd1 O2W H2WB 124.0 . .
Gd1 O2W H2WA 131.7 . .
H2WB O2W H2WA 104.1 . .
H3WA O3W H3WB 106.8 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Gd1 O8 2.354(2) .
Gd1 O5 2.388(2) .
Gd1 O4 2.395(2) 2_666
Gd1 O7 2.424(2) 2_666
Gd1 O1 2.425(2) .
Gd1 O2 2.465(3) .
Gd1 O1W 2.475(3) .
Gd1 O2W 2.509(3) .
Gd1 O8 2.699(3) 2_666
Gd1 H1WB 2.5686 .
C1 O2 1.252(4) .
C1 O1 1.258(4) .
C1 C2 1.503(5) .
C2 C3 1.396(5) 2_777
C2 C4 1.400(5) .
C3 C4 1.386(5) .
C3 C2 1.396(5) 2_777
C3 H3 0.9300 .
C4 C5 1.512(5) .
C5 O3 1.213(5) .
C5 C6 1.487(6) .
C6 C7 1.384(6) .
C6 C11 1.391(6) .
C7 C8 1.395(6) .
C7 H7 0.9300 .
C8 C9 1.373(8) .
C8 H8 0.9300 .
C9 C10 1.366(8) .
C9 H9 0.9300 .
C10 C11 1.400(7) .
C10 H10 0.9300 .
C11 H11 0.9300 .
C12 O5 1.253(4) .
C12 O4 1.261(4) .
C12 C13 1.515(5) .
C13 C14 1.394(5) .
C13 C15 1.395(5) .
C14 C15 1.395(5) 2_676
C14 H14 0.9300 .
C15 C14 1.395(5) 2_676
C15 C16 1.515(5) .
C16 O6 1.211(5) .
C16 C17 1.482(5) .
C17 C22 1.388(6) .
C17 C18 1.389(6) .
C18 C19 1.376(6) .
C18 H18 0.9300 .
C19 C20 1.382(8) .
C19 H19 0.9300 .
C20 C21 1.379(8) .
C20 H20 0.9300 .
C21 C22 1.374(6) .
C21 H21 0.9300 .
C22 H22 0.9300 .
C23 O7 1.243(4) .
C23 O8 1.276(4) .
C23 C24 1.488(5) .
C23 Gd1 2.924(4) 2_666
C24 C25 1.390(5) .
C24 C26 1.402(5) .
C25 C26 1.381(5) 2_766
C25 H25 0.9300 .
C26 C25 1.381(5) 2_766
C26 C27 1.505(5) .
C27 O9 1.207(5) .
C27 C28 1.481(6) .
C28 C29 1.371(7) .
C28 C33 1.393(6) .
C29 C30 1.400(8) .
C29 H29 0.9300 .
C30 C31 1.381(8) .
C30 H30 0.9300 .
C31 C32 1.325(8) .
C31 H31 0.9300 .
C32 C33 1.388(8) .
C32 H32 0.9300 .
C33 H33 0.9300 .
O4 Gd1 2.395(2) 2_666
O7 Gd1 2.424(2) 2_666
O8 Gd1 2.699(2) 2_666
O1W H1WA 0.8600 .
O1W H1WB 0.8601 .
O2W H2WB 0.8499 .
O2W H2WA 0.8499 .
O3W H3WA 0.8535 .
O3W H3WB 0.8549 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
O2 C1 C2 C3 -160.7(4) . 2_777
O1 C1 C2 C3 17.8(5) . 2_777
O2 C1 C2 C4 15.5(5) . .
O1 C1 C2 C4 -166.0(4) . .
C2 C3 C4 C2 0.8(6) 2_777 .
C2 C3 C4 C5 176.3(3) 2_777 .
C3 C2 C4 C3 -0.8(6) 2_777 .
C1 C2 C4 C3 -177.0(3) . .
C3 C2 C4 C5 -176.2(3) 2_777 .
C1 C2 C4 C5 7.6(6) . .
C3 C4 C5 O3 -99.5(5) . .
C2 C4 C5 O3 75.9(5) . .
C3 C4 C5 C6 76.7(5) . .
C2 C4 C5 C6 -108.0(4) . .
O3 C5 C6 C7 155.8(4) . .
C4 C5 C6 C7 -20.3(6) . .
O3 C5 C6 C11 -20.6(6) . .
C4 C5 C6 C11 163.3(4) . .
C11 C6 C7 C8 2.9(7) . .
C5 C6 C7 C8 -173.4(4) . .
C6 C7 C8 C9 -3.0(8) . .
C7 C8 C9 C10 0.9(9) . .
C8 C9 C10 C11 1.3(9) . .
C7 C6 C11 C10 -0.7(7) . .
C5 C6 C11 C10 175.8(4) . .
C9 C10 C11 C6 -1.4(8) . .
O5 C12 C13 C14 34.9(5) . .
O4 C12 C13 C14 -143.9(3) . .
O5 C12 C13 C15 -148.6(3) . .
O4 C12 C13 C15 32.6(5) . .
C15 C13 C14 C15 -1.1(6) . 2_676
C12 C13 C14 C15 175.5(3) . 2_676
C14 C13 C15 C14 1.1(6) . 2_676
C12 C13 C15 C14 -175.4(3) . 2_676
C14 C13 C15 C16 -174.0(3) . .
C12 C13 C15 C16 9.5(5) . .
C14 C15 C16 O6 -113.5(4) 2_676 .
C13 C15 C16 O6 61.7(5) . .
C14 C15 C16 C17 66.1(4) 2_676 .
C13 C15 C16 C17 -118.7(4) . .
O6 C16 C17 C22 -165.9(4) . .
C15 C16 C17 C22 14.4(5) . .
O6 C16 C17 C18 11.4(6) . .
C15 C16 C17 C18 -168.3(3) . .
C22 C17 C18 C19 1.2(6) . .
C16 C17 C18 C19 -176.2(4) . .
C17 C18 C19 C20 -0.5(7) . .
C18 C19 C20 C21 0.3(8) . .
C19 C20 C21 C22 -0.8(9) . .
C20 C21 C22 C17 1.5(8) . .
C18 C17 C22 C21 -1.7(7) . .
C16 C17 C22 C21 175.7(4) . .
O7 C23 C24 C25 -144.7(4) . .
O8 C23 C24 C25 33.5(5) . .
O7 C23 C24 C26 30.3(5) . .
O8 C23 C24 C26 -151.5(3) . .
C26 C24 C25 C26 0.2(6) . 2_766
C23 C24 C25 C26 175.4(3) . 2_766
C25 C24 C26 C25 -0.2(6) . 2_766
C23 C24 C26 C25 -175.2(3) . 2_766
C25 C24 C26 C27 -179.8(4) . .
C23 C24 C26 C27 5.2(6) . .
C25 C26 C27 O9 51.8(5) 2_766 .
C24 C26 C27 O9 -128.6(4) . .
C25 C26 C27 C28 -123.3(4) 2_766 .
C24 C26 C27 C28 56.2(5) . .
O9 C27 C28 C29 -165.5(5) . .
C26 C27 C28 C29 9.5(6) . .
O9 C27 C28 C33 12.2(6) . .
C26 C27 C28 C33 -172.8(4) . .
C33 C28 C29 C30 0.7(8) . .
C27 C28 C29 C30 178.4(5) . .
C28 C29 C30 C31 0.6(9) . .
C29 C30 C31 C32 -1.0(10) . .
C30 C31 C32 C33 0.1(10) . .
C31 C32 C33 C28 1.2(8) . .
C29 C28 C33 C32 -1.7(7) . .
C27 C28 C33 C32 -179.4(4) . .
O2 C1 O1 Gd1 3.6(4) . .
C2 C1 O1 Gd1 -174.8(3) . .
O8 Gd1 O1 C1 -23.7(3) . .
O5 Gd1 O1 C1 -79.1(2) . .
O4 Gd1 O1 C1 117.4(2) 2_666 .
O7 Gd1 O1 C1 -157.7(2) 2_666 .
O2 Gd1 O1 C1 -1.9(2) . .
O1W Gd1 O1 C1 63.5(2) . .
O2W Gd1 O1 C1 130.6(2) . .
O8 Gd1 O1 C1 -134.9(2) 2_666 .
C23 Gd1 O1 C1 -146.4(2) 2_666 .
Gd1 Gd1 O1 C1 -93.8(2) 2_666 .
O1 C1 O2 Gd1 -3.5(4) . .
C2 C1 O2 Gd1 174.9(3) . .
O8 Gd1 O2 C1 167.8(2) . .
O5 Gd1 O2 C1 91.8(2) . .
O4 Gd1 O2 C1 -126.0(2) 2_666 .
O7 Gd1 O2 C1 32.5(3) 2_666 .
O1 Gd1 O2 C1 2.0(2) . .
O1W Gd1 O2 C1 -97.1(2) . .
O2W Gd1 O2 C1 -46.4(2) . .
O8 Gd1 O2 C1 103.9(2) 2_666 .
C23 Gd1 O2 C1 62.8(3) 2_666 .
Gd1 Gd1 O2 C1 142.1(2) 2_666 .
O5 C12 O4 Gd1 2.3(6) . 2_666
C13 C12 O4 Gd1 -179.1(2) . 2_666
O4 C12 O5 Gd1 10.1(6) . .
C13 C12 O5 Gd1 -168.6(2) . .
O8 Gd1 O5 C12 32.3(4) . .
O4 Gd1 O5 C12 -17.0(4) 2_666 .
O7 Gd1 O5 C12 -100.4(4) 2_666 .
O1 Gd1 O5 C12 178.4(4) . .
O2 Gd1 O5 C12 124.0(4) . .
O1W Gd1 O5 C12 111.4(4) . .
O2W Gd1 O5 C12 -133.9(4) . .
O8 Gd1 O5 C12 -48.1(4) 2_666 .
C23 Gd1 O5 C12 -75.7(4) 2_666 .
Gd1 Gd1 O5 C12 -10.3(3) 2_666 .
O8 C23 O7 Gd1 -6.0(4) . 2_666
C24 C23 O7 Gd1 172.2(3) . 2_666
O7 C23 O8 Gd1 137.0(7) . .
C24 C23 O8 Gd1 -41.2(10) . .
Gd1 C23 O8 Gd1 131.7(8) 2_666 .
O7 C23 O8 Gd1 5.3(3) . 2_666
C24 C23 O8 Gd1 -172.9(3) . 2_666
O5 Gd1 O8 C23 158.7(8) . .
O4 Gd1 O8 C23 -53.7(8) 2_666 .
O7 Gd1 O8 C23 -138.9(8) 2_666 .
O1 Gd1 O8 C23 101.9(8) . .
O2 Gd1 O8 C23 84.6(8) . .
O1W Gd1 O8 C23 18.8(8) . .
O2W Gd1 O8 C23 -35.7(9) . .
O8 Gd1 O8 C23 -129.9(9) 2_666 .
C23 Gd1 O8 C23 -135.4(8) 2_666 .
Gd1 Gd1 O8 C23 -129.9(9) 2_666 .
O5 Gd1 O8 Gd1 -71.36(9) . 2_666
O4 Gd1 O8 Gd1 76.20(9) 2_666 2_666
O7 Gd1 O8 Gd1 -9.06(13) 2_666 2_666
O1 Gd1 O8 Gd1 -128.23(12) . 2_666
O2 Gd1 O8 Gd1 -145.52(10) . 2_666
O1W Gd1 O8 Gd1 148.74(10) . 2_666
O2W Gd1 O8 Gd1 94.16(16) . 2_666
O8 Gd1 O8 Gd1 0.0 2_666 2_666
C23 Gd1 O8 Gd1 -5.53(10) 2_666 2_666
