#------------------------------------------------------------------------------
#$Date: 2016-03-25 15:47:38 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179936 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/31/7023139.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_7023139
loop_
_publ_author_name
'Tian, Jumei'
'Li, Bo'
'Zhang, Xiaoying'
'Li, Xiaolei'
'Li, Xiaoliang'
'Zhang, Jingping'
_publ_section_title
;
 Three novel 1D lanthanide-carboxylate polymeric complexes: syntheses,
 crystal structures and magnetic analyses.
;
_journal_issue                   23
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8504
_journal_page_last               8511
_journal_paper_doi               10.1039/c3dt50782c
_journal_volume                  42
_journal_year                    2013
_chemical_formula_sum            'C25 H24 Gd N3 O14'
_chemical_formula_weight         747.72
_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                118.500(6)
_cell_angle_beta                 97.591(4)
_cell_angle_gamma                99.982(4)
_cell_formula_units_Z            2
_cell_length_a                   9.8217(4)
_cell_length_b                   12.9436(7)
_cell_length_c                   13.4474(8)
_cell_measurement_reflns_used    6093
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.75
_cell_measurement_theta_min      3.17
_cell_volume                     1433.34(17)
_computing_cell_refinement       CrysAlis
_computing_data_collection       'CrysAlis (Oxford Diffraction,2006)'
_computing_data_reduction        CrysAlis
_computing_molecular_graphics    'SHELXTL-PLUS (Sheldrick, 1990)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Oxford diffraction Gemini R Ultra'
_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  0.0369
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9776
_diffrn_reflns_theta_full        26.75
_diffrn_reflns_theta_max         26.75
_diffrn_reflns_theta_min         3.17
_exptl_absorpt_coefficient_mu    2.388
_exptl_absorpt_correction_T_max  0.500
_exptl_absorpt_correction_T_min  0.462
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis (Oxford Diffraction, 2006)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.733
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Rod
_exptl_crystal_F_000             742
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.29
_refine_diff_density_max         0.941
_refine_diff_density_min         -1.052
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     496
_refine_ls_number_reflns         6093
_refine_ls_number_restraints     637
_refine_ls_restrained_S_all      0.984
_refine_ls_R_factor_all          0.0415
_refine_ls_R_factor_gt           0.0356
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0367P)²+1.5000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0796
_refine_ls_wR_factor_ref         0.0869
_reflns_number_gt                5425
_reflns_number_total             6093
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt50782c.txt
_cod_data_source_block           1
_cod_original_cell_volume        1433.33(13)
_cod_database_code               7023139
#BEGIN Tags that were not found in dictionaries:
_diffrn_reflns_av_unetl/neti     0.0542
#END Tags that were not found in dictionaries
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 0.248236(17) 0.496522(17) 0.480365(16) 0.03168(8) Uani 1 1 d . . .
O1 O 0.3150(8) -0.1159(6) 0.3825(7) 0.140(3) Uani 1 1 d . . .
O2 O 0.3931(5) -0.0949(5) 0.5483(6) 0.118(2) Uani 1 1 d . . .
O3 O 0.2778(3) 0.2984(3) 0.4527(2) 0.0389(6) Uani 1 1 d . A .
O4 O 0.1401(3) 0.3806(3) 0.5674(3) 0.0402(7) Uani 1 1 d . A .
O5 O 0.1629(7) 0.4756(10) 0.8910(7) 0.227(6) Uani 1 1 d . . .
O6 O 0.2026(8) 0.6368(10) 1.0444(7) 0.212(5) Uani 1 1 d . . .
O7 O 0.4402(3) 0.5354(3) 0.6253(2) 0.0446(7) Uani 1 1 d . A .
O8 O 0.6728(3) 0.5787(3) 0.6905(3) 0.0524(8) Uani 1 1 d . . .
O1W O 0.4263(3) 0.6776(3) 0.5197(4) 0.0546(9) Uani 1 1 d . A .
H3W H 0.515(7) 0.682(6) 0.526(5) 0.082 Uiso 1 1 d . . .
H4W H 0.413(7) 0.734(6) 0.517(6) 0.082 Uiso 1 1 d . . .
N1 N 0.3235(6) -0.0703(5) 0.4830(6) 0.0796(16) Uani 1 1 d . . .
N2 N 0.2384(7) 0.5686(9) 0.9628(6) 0.135(3) Uani 1 1 d . . .
C1 C 0.1599(7) -0.0748(5) 0.6521(6) 0.0742(17) Uani 1 1 d . . .
H1A H 0.1502 -0.1533 0.5852 0.111 Uiso 1 1 calc R . .
H1B H 0.0777 -0.0777 0.6831 0.111 Uiso 1 1 calc R . .
H1C H 0.2440 -0.0539 0.7106 0.111 Uiso 1 1 calc R . .
C2 C 0.2555(4) 0.1078(4) 0.5020(4) 0.0429(10) Uani 1 1 d . A .
H2A H 0.3047 0.1030 0.4460 0.051 Uiso 1 1 calc R . .
C3 C 0.2467(5) 0.0223(4) 0.5368(4) 0.0485(12) Uani 1 1 d . . .
C4 C 0.1726(5) 0.0208(4) 0.6164(4) 0.0489(11) Uani 1 1 d . . .
C5 C 0.1046(6) 0.1119(5) 0.6617(4) 0.0533(12) Uani 1 1 d . . .
H5A H 0.0509 0.1133 0.7141 0.064 Uiso 1 1 calc R . .
C6 C 0.1131(5) 0.2013(4) 0.6325(4) 0.0449(10) Uani 1 1 d . A .
H6A H 0.0675 0.2622 0.6667 0.054 Uiso 1 1 calc R . .
C7 C 0.1899(4) 0.2004(4) 0.5519(4) 0.0365(9) Uani 1 1 d . . .
C8 C 0.2026(4) 0.2983(4) 0.5218(3) 0.0332(8) Uani 1 1 d . A .
C9 C 0.4871(10) 0.7006(12) 1.1737(6) 0.177(6) Uani 1 1 d . . .
H9A H 0.4281 0.6320 1.1718 0.266 Uiso 1 1 calc R . .
H9B H 0.4454 0.7679 1.2044 0.266 Uiso 1 1 calc R . .
H9C H 0.5805 0.7238 1.2225 0.266 Uiso 1 1 calc R . .
C10 C 0.4985(8) 0.6658(10) 1.0496(6) 0.130(4) Uani 1 1 d . . .
C11 C 0.3837(6) 0.6041(8) 0.9524(5) 0.100(3) Uani 1 1 d . . .
C12 C 0.3975(5) 0.5718(6) 0.8402(5) 0.0732(19) Uani 1 1 d . . .
H12A H 0.3178 0.5288 0.7771 0.088 Uiso 1 1 calc R . .
C13 C 0.5293(5) 0.6037(6) 0.8236(4) 0.0655(17) Uani 1 1 d . A .
C14 C 0.6459(6) 0.6652(9) 0.9194(5) 0.115(3) Uani 1 1 d . . .
H14A H 0.7361 0.6870 0.9094 0.138 Uiso 1 1 calc R . .
C15 C 0.6300(8) 0.6947(11) 1.0291(6) 0.155(5) Uani 1 1 d . . .
H15A H 0.7104 0.7353 1.0915 0.186 Uiso 1 1 calc R . .
C16 C 0.5480(4) 0.5700(4) 0.7045(4) 0.0394(10) Uani 1 1 d . . .
C17 C 0.4130(15) 0.9917(16) 1.1754(10) 0.193(8) Uani 0.680(5) 1 d PU A 1
H17A H 0.5123 0.9963 1.1788 0.289 Uiso 0.680(5) 1 calc PR A 1
H17B H 0.3818 0.9590 1.2219 0.289 Uiso 0.680(5) 1 calc PR A 1
H17C H 0.3997 1.0720 1.2051 0.289 Uiso 0.680(5) 1 calc PR A 1
C18 C 0.0999(4) 0.7985(6) 0.8995(4) 0.068(2) Uani 0.680(5) 1 d PGU A 1
H18A H 0.0006 0.7752 0.8800 0.082 Uiso 0.680(5) 1 calc PR A 1
C19 C 0.1751(6) 0.8716(7) 1.0160(4) 0.093(3) Uani 0.680(5) 1 d PGU A 1
C20 C 0.3234(6) 0.9064(7) 1.0451(3) 0.105(4) Uani 0.680(5) 1 d PGU A 1
C21 C 0.3965(4) 0.8680(7) 0.9577(5) 0.094(3) Uani 0.680(5) 1 d PGU A 1
H21A H 0.4958 0.8913 0.9772 0.113 Uiso 0.680(5) 1 calc PR A 1
C22 C 0.3213(5) 0.7949(6) 0.8413(4) 0.066(2) Uani 0.680(5) 1 d PGU A 1
H22A H 0.3703 0.7693 0.7828 0.079 Uiso 0.680(5) 1 calc PR A 1
C23 C 0.1730(5) 0.7602(5) 0.8121(3) 0.0479(19) Uani 0.680(5) 1 d PGDU A 1
C24 C 0.089(3) 0.6737(15) 0.6881(8) 0.033(4) Uani 0.680(5) 1 d PDU A 1
N3 N 0.0911(14) 0.9079(12) 1.1001(8) 0.159(6) Uani 0.680(5) 1 d P A 1
O9 O 0.1444(14) 0.9751(15) 1.2001(8) 0.210(7) Uani 0.680(5) 1 d PU A 1
O10 O -0.0297(13) 0.8699(14) 1.0730(8) 0.192(6) Uani 0.680(5) 1 d PU A 1
O11 O 0.1597(7) 0.6321(7) 0.6128(6) 0.0471(15) Uani 0.680(5) 1 d PU A 1
O12 O -0.0435(9) 0.6477(8) 0.6671(6) 0.0488(18) Uani 0.680(5) 1 d PU . 1
C17B C 0.140(3) 1.055(2) 1.1697(16) 0.089(7) Uani 0.320(5) 1 d PU A 2
H17D H 0.2384 1.1001 1.2078 0.133 Uiso 0.320(5) 1 calc PR A 2
H17E H 0.1031 1.0201 1.2128 0.133 Uiso 0.320(5) 1 calc PR A 2
H17F H 0.0862 1.1088 1.1663 0.133 Uiso 0.320(5) 1 calc PR A 2
C18B C -0.0149(8) 0.7958(10) 0.8521(8) 0.054(4) Uani 0.320(5) 1 d PGU A 2
H18B H -0.1042 0.7513 0.8005 0.065 Uiso 0.320(5) 1 calc PR A 2
C19B C -0.0041(10) 0.8848(10) 0.9667(8) 0.059(4) Uani 0.320(5) 1 d PGU A 2
C20B C 0.1294(12) 0.9513(10) 1.0437(7) 0.066(4) Uani 0.320(5) 1 d PGU A 2
C21B C 0.2520(9) 0.9289(11) 1.0063(9) 0.073(5) Uani 0.320(5) 1 d PGU A 2
H21B H 0.3413 0.9734 1.0578 0.088 Uiso 0.320(5) 1 calc PR A 2
C22B C 0.2412(9) 0.8399(12) 0.8917(9) 0.062(4) Uani 0.320(5) 1 d PGU A 2
H22B H 0.3233 0.8249 0.8666 0.075 Uiso 0.320(5) 1 calc PR A 2
C23B C 0.1078(10) 0.7734(10) 0.8146(7) 0.047(4) Uani 0.320(5) 1 d PGDU A 2
C24B C 0.098(7) 0.674(3) 0.6928(14) 0.035(7) Uani 0.320(5) 1 d PDU A 2
N3B N -0.128(3) 0.9026(15) 1.008(2) 0.085(6) Uani 0.320(5) 1 d P A 2
O9B O -0.141(2) 0.927(2) 1.0998(15) 0.141(7) Uani 0.320(5) 1 d PU A 2
O10B O -0.2399(19) 0.8814(18) 0.9259(18) 0.115(6) Uani 0.320(5) 1 d PU A 2
O11B O 0.2041(14) 0.6571(14) 0.6579(11) 0.039(3) Uani 0.320(5) 1 d PU A 2
O12B O -0.0289(18) 0.6151(15) 0.6291(13) 0.041(3) Uani 0.320(5) 1 d PU . 2
O13 O 0.1380(4) 0.6070(4) 0.3977(4) 0.0586(9) Uani 1 1 d . A .
H13 H 0.054(6) 0.616(5) 0.413(5) 0.070 Uiso 1 1 d . . .
C25 C 0.1352(10) 0.5760(12) 0.2600(14) 0.211(7) Uani 1 1 d . . .
H25A H 0.1210 0.6441 0.2532 0.316 Uiso 1 1 calc R A .
H25B H 0.0588 0.5046 0.2058 0.316 Uiso 1 1 calc R . .
H25C H 0.2243 0.5618 0.2429 0.316 Uiso 1 1 calc 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'
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'
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
O12B Gd1 O11 90.6(4) 2_566 .
O12B Gd1 O7 148.1(5) 2_566 .
O11 Gd1 O7 90.68(19) . .
O12B Gd1 O8 88.0(4) 2_566 2_666
O11 Gd1 O8 151.3(2) . 2_666
O7 Gd1 O8 105.31(10) . 2_666
O12B Gd1 O12 13.2(3) 2_566 2_566
O11 Gd1 O12 103.6(2) . 2_566
O7 Gd1 O12 147.0(3) . 2_566
O8 Gd1 O12 75.78(18) 2_666 2_566
O12B Gd1 O1W 139.2(5) 2_566 .
O11 Gd1 O1W 84.0(2) . .
O7 Gd1 O1W 72.57(12) . .
O8 Gd1 O1W 78.56(13) 2_666 .
O12 Gd1 O1W 137.7(3) 2_566 .
O12B Gd1 O11B 102.8(4) 2_566 .
O11 Gd1 O11B 13.5(3) . .
O7 Gd1 O11B 77.3(3) . .
O8 Gd1 O11B 154.8(4) 2_666 .
O12 Gd1 O11B 116.0(3) 2_566 .
O1W Gd1 O11B 78.4(4) . .
O12B Gd1 O3 83.4(5) 2_566 .
O11 Gd1 O3 129.3(2) . .
O7 Gd1 O3 71.40(10) . .
O8 Gd1 O3 78.90(11) 2_666 .
O12 Gd1 O3 76.6(2) 2_566 .
O1W Gd1 O3 130.07(10) . .
O11B Gd1 O3 124.5(4) . .
O12B Gd1 O13 70.2(5) 2_566 .
O11 Gd1 O13 70.4(2) . .
O7 Gd1 O13 139.28(12) . .
O8 Gd1 O13 82.25(13) 2_666 .
O12 Gd1 O13 73.7(3) 2_566 .
O1W Gd1 O13 69.89(12) . .
O11B Gd1 O13 80.2(4) . .
O3 Gd1 O13 147.91(12) . .
O12B Gd1 O4 71.2(5) 2_566 .
O11 Gd1 O4 78.0(2) . .
O7 Gd1 O4 77.96(10) . .
O8 Gd1 O4 128.02(11) 2_666 .
O12 Gd1 O4 76.2(2) 2_566 .
O1W Gd1 O4 145.10(12) . .
O11B Gd1 O4 77.2(4) . .
O3 Gd1 O4 52.41(9) . .
O13 Gd1 O4 128.98(10) . .
O12B Gd1 C8 76.9(5) 2_566 .
O11 Gd1 C8 103.5(2) . .
O7 Gd1 C8 71.86(11) . .
O8 Gd1 C8 104.00(12) 2_666 .
O12 Gd1 C8 75.8(3) 2_566 .
O1W Gd1 C8 143.67(11) . .
O11B Gd1 C8 100.6(4) . .
O3 Gd1 C8 26.22(10) . .
O13 Gd1 C8 146.30(11) . .
O4 Gd1 C8 26.22(10) . .
C8 O3 Gd1 93.3(2) . .
C8 O4 Gd1 93.1(2) . .
C16 O7 Gd1 172.3(3) . .
C16 O8 Gd1 130.2(3) . 2_666
Gd1 O1W H3W 124(4) . .
Gd1 O1W H4W 127(5) . .
H3W O1W H4W 108(6) . .
O1 N1 O2 124.4(6) . .
O1 N1 C3 118.8(6) . .
O2 N1 C3 116.7(7) . .
O5 N2 O6 122.1(8) . .
O5 N2 C11 119.1(8) . .
O6 N2 C11 118.8(8) . .
C4 C1 H1A 109.5 . .
C4 C1 H1B 109.5 . .
H1A C1 H1B 109.5 . .
C4 C1 H1C 109.5 . .
H1A C1 H1C 109.5 . .
H1B C1 H1C 109.5 . .
C7 C2 C3 118.8(4) . .
C7 C2 H2A 120.6 . .
C3 C2 H2A 120.6 . .
C4 C3 C2 124.2(4) . .
C4 C3 N1 120.2(5) . .
C2 C3 N1 115.6(5) . .
C3 C4 C5 115.5(4) . .
C3 C4 C1 124.1(5) . .
C5 C4 C1 120.4(5) . .
C4 C5 C6 122.7(5) . .
C4 C5 H5A 118.6 . .
C6 C5 H5A 118.6 . .
C5 C6 C7 120.3(4) . .
C5 C6 H6A 119.9 . .
C7 C6 H6A 119.9 . .
C2 C7 C6 118.4(4) . .
C2 C7 C8 120.9(4) . .
C6 C7 C8 120.7(4) . .
O3 C8 O4 121.0(4) . .
O3 C8 C7 119.4(4) . .
O4 C8 C7 119.5(4) . .
O3 C8 Gd1 60.5(2) . .
O4 C8 Gd1 60.7(2) . .
C7 C8 Gd1 175.1(3) . .
C10 C9 H9A 109.5 . .
C10 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C10 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C15 C10 C11 115.8(6) . .
C15 C10 C9 120.0(7) . .
C11 C10 C9 124.3(7) . .
C10 C11 C12 123.1(5) . .
C10 C11 N2 121.0(5) . .
C12 C11 N2 115.9(5) . .
C13 C12 C11 119.5(5) . .
C13 C12 H12A 120.3 . .
C11 C12 H12A 120.3 . .
C12 C13 C14 118.5(5) . .
C12 C13 C16 120.8(4) . .
C14 C13 C16 120.6(4) . .
C15 C14 C13 121.0(6) . .
C15 C14 H14A 119.5 . .
C13 C14 H14A 119.5 . .
C14 C15 C10 122.2(6) . .
C14 C15 H15A 118.9 . .
C10 C15 H15A 118.9 . .
O7 C16 O8 123.8(4) . .
O7 C16 C13 118.3(4) . .
O8 C16 C13 117.9(4) . .
C19 C18 C23 120.0 . .
C19 C18 H18A 120.0 . .
C23 C18 H18A 120.0 . .
C18 C19 C20 120.0 . .
C18 C19 N3 116.2(6) . .
C20 C19 N3 123.8(6) . .
C19 C20 C21 120.0 . .
C19 C20 C17 121.8(7) . .
C21 C20 C17 118.2(7) . .
C22 C21 C20 120.0 . .
C22 C21 H21A 120.0 . .
C20 C21 H21A 120.0 . .
C21 C22 C23 120.0 . .
C21 C22 H22A 120.0 . .
C23 C22 H22A 120.0 . .
C22 C23 C18 120.0 . .
C22 C23 C24 121.2(10) . .
C18 C23 C24 118.7(10) . .
O12 C24 O11 125.0(10) . .
O12 C24 C23 118.2(12) . .
O11 C24 C23 117(2) . .
O10 N3 O9 117.3(12) . .
O10 N3 C19 121.3(9) . .
O9 N3 C19 121.4(12) . .
C24 O11 Gd1 158.7(11) . .
C24 O12 Gd1 140.9(5) . 2_566
C20B C17B H17D 109.5 . .
C20B C17B H17E 109.5 . .
H17D C17B H17E 109.5 . .
C20B C17B H17F 109.5 . .
H17D C17B H17F 109.5 . .
H17E C17B H17F 109.5 . .
C19B C18B C23B 120.0 . .
C19B C18B H18B 120.0 . .
C23B C18B H18B 120.0 . .
C18B C19B C20B 120.0 . .
C18B C19B N3B 120.4(13) . .
C20B C19B N3B 119.5(13) . .
C21B C20B C19B 120.0 . .
C21B C20B C17B 120.4(12) . .
C19B C20B C17B 119.5(12) . .
C20B C21B C22B 120.0 . .
C20B C21B H21B 120.0 . .
C22B C21B H21B 120.0 . .
C23B C22B C21B 120.0 . .
C23B C22B H22B 120.0 . .
C21B C22B H22B 120.0 . .
C22B C23B C18B 120.0 . .
C22B C23B C24B 119(3) . .
C18B C23B C24B 121(3) . .
O11B C24B O12B 123.6(12) . .
O11B C24B C23B 121(4) . .
O12B C24B C23B 115(4) . .
O9B N3B O10B 119(2) . .
O9B N3B C19B 127(3) . .
O10B N3B C19B 113.7(15) . .
C24B O11B Gd1 133.7(15) . .
C24B O12B Gd1 177(3) . 2_566
C25 O13 Gd1 121.9(4) . .
C25 O13 H13 110(4) . .
Gd1 O13 H13 114(4) . .
O13 C25 H25A 109.5 . .
O13 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
O13 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Gd1 O12B 2.224(17) 2_566
Gd1 O11 2.227(7) .
Gd1 O7 2.317(3) .
Gd1 O8 2.329(3) 2_666
Gd1 O12 2.361(8) 2_566
Gd1 O1W 2.446(3) .
Gd1 O11B 2.462(14) .
Gd1 O3 2.485(3) .
Gd1 O13 2.487(3) .
Gd1 O4 2.490(3) .
Gd1 C8 2.851(4) .
O1 N1 1.173(8) .
O2 N1 1.234(8) .
O3 C8 1.262(5) .
O4 C8 1.261(5) .
O5 N2 1.150(10) .
O6 N2 1.180(10) .
O7 C16 1.241(5) .
O8 C16 1.259(5) .
O8 Gd1 2.329(3) 2_666
O1W H3W 0.85(6) .
O1W H4W 0.78(7) .
N1 C3 1.470(6) .
N2 C11 1.468(8) .
C1 C4 1.519(6) .
C1 H1A 0.9600 .
C1 H1B 0.9600 .
C1 H1C 0.9600 .
C2 C7 1.385(6) .
C2 C3 1.387(6) .
C2 H2A 0.9300 .
C3 C4 1.377(7) .
C4 C5 1.380(7) .
C5 C6 1.381(6) .
C5 H5A 0.9300 .
C6 C7 1.397(6) .
C6 H6A 0.9300 .
C7 C8 1.494(6) .
C9 C10 1.532(9) .
C9 H9A 0.9600 .
C9 H9B 0.9600 .
C9 H9C 0.9600 .
C10 C15 1.382(9) .
C10 C11 1.386(9) .
C11 C12 1.393(7) .
C12 C13 1.370(6) .
C12 H12A 0.9300 .
C13 C14 1.385(7) .
C13 C16 1.492(6) .
C14 C15 1.375(9) .
C14 H14A 0.9300 .
C15 H15A 0.9300 .
C17 C20 1.573(11) .
C17 H17A 0.9600 .
C17 H17B 0.9600 .
C17 H17C 0.9600 .
C18 C19 1.3900 .
C18 C23 1.3900 .
C18 H18A 0.9300 .
C19 C20 1.3900 .
C19 N3 1.434(11) .
C20 C21 1.3900 .
C21 C22 1.3900 .
C21 H21A 0.9300 .
C22 C23 1.3900 .
C22 H22A 0.9300 .
C23 C24 1.500(12) .
C24 O12 1.24(3) .
C24 O11 1.26(2) .
N3 O10 1.138(13) .
N3 O9 1.174(12) .
O12 Gd1 2.361(8) 2_566
C17B C20B 1.553(19) .
C17B H17D 0.9600 .
C17B H17E 0.9600 .
C17B H17F 0.9600 .
C18B C19B 1.3900 .
C18B C23B 1.3900 .
C18B H18B 0.9300 .
C19B C20B 1.3900 .
C19B N3B 1.406(19) .
C20B C21B 1.3900 .
C21B C22B 1.3900 .
C21B H21B 0.9300 .
C22B C23B 1.3900 .
C22B H22B 0.9300 .
C23B C24B 1.499(14) .
C24B O11B 1.21(6) .
C24B O12B 1.27(6) .
N3B O9B 1.16(2) .
N3B O10B 1.34(3) .
O12B Gd1 2.224(17) 2_566
O13 C25 1.693(15) .
O13 H13 0.89(6) .
C25 H25A 0.9600 .
C25 H25B 0.9600 .
C25 H25C 0.9600 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1W H3W O3 0.85(6) 1.97(6) 2.824(4) 177(6) 2_666
O1W H4W O2 0.78(7) 2.10(7) 2.865(6) 168(7) 1_565
O13 H13 O4 0.89(6) 1.97(6) 2.850(4) 174(5) 2_566
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
O12B Gd1 O3 C8 -73.7(4) 2_566 .
O11 Gd1 O3 C8 11.6(3) . .
O7 Gd1 O3 C8 86.5(2) . .
O8 Gd1 O3 C8 -163.0(2) 2_666 .
O12 Gd1 O3 C8 -85.1(3) 2_566 .
O1W Gd1 O3 C8 132.4(2) . .
O11B Gd1 O3 C8 27.3(4) . .
O13 Gd1 O3 C8 -107.8(3) . .
O4 Gd1 O3 C8 -2.4(2) . .
O12B Gd1 O4 C8 98.6(4) 2_566 .
O11 Gd1 O4 C8 -166.6(3) . .
O7 Gd1 O4 C8 -73.3(2) . .
O8 Gd1 O4 C8 26.9(3) 2_666 .
O12 Gd1 O4 C8 86.0(3) 2_566 .
O1W Gd1 O4 C8 -106.0(3) . .
O11B Gd1 O4 C8 -152.8(4) . .
O3 Gd1 O4 C8 2.4(2) . .
O13 Gd1 O4 C8 141.2(2) . .
O12B Gd1 O7 C16 -160(2) 2_566 .
O11 Gd1 O7 C16 -68(2) . .
O8 Gd1 O7 C16 88(2) 2_666 .
O12 Gd1 O7 C16 176(2) 2_566 .
O1W Gd1 O7 C16 16(2) . .
O11B Gd1 O7 C16 -66(2) . .
O3 Gd1 O7 C16 161(2) . .
O13 Gd1 O7 C16 -8(2) . .
O4 Gd1 O7 C16 -145(2) . .
C8 Gd1 O7 C16 -172(2) . .
C7 C2 C3 C4 2.0(7) . .
C7 C2 C3 N1 -177.9(4) . .
O1 N1 C3 C4 136.5(6) . .
O2 N1 C3 C4 -43.4(7) . .
O1 N1 C3 C2 -43.6(8) . .
O2 N1 C3 C2 136.5(5) . .
C2 C3 C4 C5 0.0(7) . .
N1 C3 C4 C5 179.9(5) . .
C2 C3 C4 C1 178.4(5) . .
N1 C3 C4 C1 -1.7(8) . .
C3 C4 C5 C6 -1.8(7) . .
C1 C4 C5 C6 179.7(5) . .
C4 C5 C6 C7 1.6(8) . .
C3 C2 C7 C6 -2.2(6) . .
C3 C2 C7 C8 176.8(4) . .
C5 C6 C7 C2 0.5(7) . .
C5 C6 C7 C8 -178.6(4) . .
Gd1 O3 C8 O4 4.4(4) . .
Gd1 O3 C8 C7 -174.4(3) . .
Gd1 O4 C8 O3 -4.4(4) . .
Gd1 O4 C8 C7 174.4(3) . .
C2 C7 C8 O3 -2.2(6) . .
C6 C7 C8 O3 176.9(4) . .
C2 C7 C8 O4 179.1(4) . .
C6 C7 C8 O4 -1.9(6) . .
C2 C7 C8 Gd1 -89(3) . .
C6 C7 C8 Gd1 90(3) . .
O12B Gd1 C8 O3 101.8(4) 2_566 .
O11 Gd1 C8 O3 -170.8(3) . .
O7 Gd1 C8 O3 -84.6(2) . .
O8 Gd1 C8 O3 17.2(2) 2_666 .
O12 Gd1 C8 O3 88.3(3) 2_566 .
O1W Gd1 C8 O3 -72.4(3) . .
O11B Gd1 C8 O3 -157.3(4) . .
O13 Gd1 C8 O3 114.3(3) . .
O4 Gd1 C8 O3 175.7(4) . .
O12B Gd1 C8 O4 -73.9(4) 2_566 .
O11 Gd1 C8 O4 13.5(3) . .
O7 Gd1 C8 O4 99.7(2) . .
O8 Gd1 C8 O4 -158.5(2) 2_666 .
O12 Gd1 C8 O4 -87.4(3) 2_566 .
O1W Gd1 C8 O4 111.9(3) . .
O11B Gd1 C8 O4 26.9(4) . .
O3 Gd1 C8 O4 -175.7(4) . .
O13 Gd1 C8 O4 -61.4(3) . .
O12B Gd1 C8 C7 -168(3) 2_566 .
O11 Gd1 C8 C7 -81(3) . .
O7 Gd1 C8 C7 5(3) . .
O8 Gd1 C8 C7 107(3) 2_666 .
O12 Gd1 C8 C7 178(3) 2_566 .
O1W Gd1 C8 C7 18(3) . .
O11B Gd1 C8 C7 -67(3) . .
O3 Gd1 C8 C7 90(3) . .
O13 Gd1 C8 C7 -156(3) . .
O4 Gd1 C8 C7 -94(3) . .
C15 C10 C11 C12 0.2(16) . .
C9 C10 C11 C12 -178.9(10) . .
C15 C10 C11 N2 -179.8(10) . .
C9 C10 C11 N2 1.0(17) . .
O5 N2 C11 C10 -141.3(12) . .
O6 N2 C11 C10 39.1(15) . .
O5 N2 C11 C12 38.6(15) . .
O6 N2 C11 C12 -141.0(10) . .
C10 C11 C12 C13 -1.3(14) . .
N2 C11 C12 C13 178.7(8) . .
C11 C12 C13 C14 1.4(11) . .
C11 C12 C13 C16 179.7(7) . .
C12 C13 C14 C15 -0.5(14) . .
C16 C13 C14 C15 -178.8(9) . .
C13 C14 C15 C10 -0.6(18) . .
C11 C10 C15 C14 0.7(18) . .
C9 C10 C15 C14 179.9(12) . .
Gd1 O7 C16 O8 -76(2) . .
Gd1 O7 C16 C13 104(2) . .
Gd1 O8 C16 O7 -13.4(7) 2_666 .
Gd1 O8 C16 C13 166.8(4) 2_666 .
C12 C13 C16 O7 14.6(9) . .
C14 C13 C16 O7 -167.1(7) . .
C12 C13 C16 O8 -165.6(6) . .
C14 C13 C16 O8 12.7(9) . .
C23 C18 C19 C20 0.0 . .
C23 C18 C19 N3 179.4(9) . .
C18 C19 C20 C21 0.0 . .
N3 C19 C20 C21 -179.3(10) . .
C18 C19 C20 C17 178.4(11) . .
N3 C19 C20 C17 -0.9(13) . .
C19 C20 C21 C22 0.0 . .
C17 C20 C21 C22 -178.5(10) . .
C20 C21 C22 C23 0.0 . .
C21 C22 C23 C18 0.0 . .
C21 C22 C23 C24 -175.3(12) . .
C19 C18 C23 C22 0.0 . .
C19 C18 C23 C24 175.4(12) . .
C22 C23 C24 O12 -178.7(13) . .
C18 C23 C24 O12 6(2) . .
C22 C23 C24 O11 2(2) . .
C18 C23 C24 O11 -173.5(13) . .
C18 C19 N3 O10 7(2) . .
C20 C19 N3 O10 -174.1(15) . .
C18 C19 N3 O9 -175.7(16) . .
C20 C19 N3 O9 4(2) . .
O12 C24 O11 Gd1 -69(4) . .
C23 C24 O11 Gd1 111(3) . .
O12B Gd1 O11 C24 60(3) 2_566 .
O7 Gd1 O11 C24 -88(3) . .
O8 Gd1 O11 C24 147(3) 2_666 .
O12 Gd1 O11 C24 62(3) 2_566 .
O1W Gd1 O11 C24 -160(3) . .
O11B Gd1 O11 C24 -96(4) . .
O3 Gd1 O11 C24 -22(3) . .
O13 Gd1 O11 C24 129(3) . .
O4 Gd1 O11 C24 -11(3) . .
C8 Gd1 O11 C24 -17(3) . .
O11 C24 O12 Gd1 15(4) . 2_566
C23 C24 O12 Gd1 -164.4(8) . 2_566
C23B C18B C19B C20B 0.0 . .
C23B C18B C19B N3B -175.8(14) . .
C18B C19B C20B C21B 0.0 . .
N3B C19B C20B C21B 175.8(14) . .
C18B C19B C20B C17B 176.9(15) . .
N3B C19B C20B C17B -7.3(17) . .
C19B C20B C21B C22B 0.0 . .
C17B C20B C21B C22B -176.9(15) . .
C20B C21B C22B C23B 0.0 . .
C21B C22B C23B C18B 0.0 . .
C21B C22B C23B C24B -177(2) . .
C19B C18B C23B C22B 0.0 . .
C19B C18B C23B C24B 177(2) . .
C22B C23B C24B O11B -5(5) . .
C18B C23B C24B O11B 177(3) . .
C22B C23B C24B O12B 178(2) . .
C18B C23B C24B O12B 0(4) . .
C18B C19B N3B O9B 143(2) . .
C20B C19B N3B O9B -32(3) . .
C18B C19B N3B O10B -33.0(19) . .
C20B C19B N3B O10B 151.3(14) . .
O12B C24B O11B Gd1 -12(6) . .
C23B C24B O11B Gd1 171.2(16) . .
O12B Gd1 O11B C24B 7(3) 2_566 .
O11 Gd1 O11B C24B 32(3) . .
O7 Gd1 O11B C24B -140(3) . .
O8 Gd1 O11B C24B 121(3) 2_666 .
O12 Gd1 O11B C24B 8(3) 2_566 .
O1W Gd1 O11B C24B 145(3) . .
O3 Gd1 O11B C24B -84(3) . .
O13 Gd1 O11B C24B 74(3) . .
O4 Gd1 O11B C24B -60(3) . .
C8 Gd1 O11B C24B -72(3) . .
O11B C24B O12B Gd1 81(33) . 2_566
C23B C24B O12B Gd1 -102(33) . 2_566
O12B Gd1 O13 C25 -81.6(6) 2_566 .
O11 Gd1 O13 C25 -179.6(6) . .
O7 Gd1 O13 C25 113.6(5) . .
O8 Gd1 O13 C25 9.1(5) 2_666 .
O12 Gd1 O13 C25 -68.2(5) 2_566 .
O1W Gd1 O13 C25 89.7(5) . .
O11B Gd1 O13 C25 170.9(6) . .
O3 Gd1 O13 C25 -45.2(6) . .
O4 Gd1 O13 C25 -124.4(5) . .
C8 Gd1 O13 C25 -94.5(5) . .
