#------------------------------------------------------------------------------
#$Date: 2020-10-06 14:13:33 +0300 (Tue, 06 Oct 2020) $
#$Revision: 257973 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/02/7240240.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_7240240
loop_
_publ_author_name
'Hussain, Sajjad'
'Chen, Xuenian'
'Harrison, William T. A.'
'Ahmad, Saeed'
'Sharif, Shahzad'
'Su, Jian'
'Muhammad, Shabbir'
'Li, Shujun'
_publ_section_title
;
 Synthesis, crystal structures and, magnetic and photoluminescence
 properties of lanthanide-based metal--organic frameworks constructed with
 2,5-dihydroxybenzene-1,4-dicarboxylic acid
;
_journal_issue                   22
_journal_name_full               'RSC Advances'
_journal_page_first              12841
_journal_page_last               12850
_journal_paper_doi               10.1039/D0RA01294G
_journal_volume                  10
_journal_year                    2020
_chemical_formula_moiety         'C12 H10 Gd O11, 3(C2 H6 O), H2 O'
_chemical_formula_sum            'C18 H30 Gd O15'
_chemical_formula_weight         643.67
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2019-06-30 deposited with the CCDC.	2020-03-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.5332(12)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.53408(13)
_cell_length_b                   14.43816(18)
_cell_length_c                   14.25451(16)
_cell_measurement_reflns_used    11585
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      72.2570
_cell_measurement_theta_min      4.1380
_cell_volume                     2472.97(5)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0371
_diffrn_reflns_av_unetI/netI     0.0305
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            20744
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.261
_diffrn_reflns_theta_min         4.151
_exptl_absorpt_coefficient_mu    17.986
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.34037
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.729
_exptl_crystal_description       block
_exptl_crystal_F_000             1288
_exptl_crystal_size_max          0.580
_exptl_crystal_size_mid          0.520
_exptl_crystal_size_min          0.490
_refine_diff_density_max         0.548
_refine_diff_density_min         -0.656
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         4756
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0276
_refine_ls_R_factor_gt           0.0249
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0296P)²+1.3712P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0582
_refine_ls_wR_factor_ref         0.0596
_reflns_number_gt                4447
_reflns_number_total             4756
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0ra01294g2.cif
_cod_data_source_block           gd552
_cod_depositor_comments
'Adding full bibliography for 7240237--7240240.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7240240
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.034
_shelx_estimated_absorpt_t_max   0.041
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Gd1 Gd 0.60347(2) 0.46626(2) 0.41531(2) 0.00619(6) Uani 1 1 d . . . . .
C1 C 0.2976(2) 0.29719(19) 0.3731(2) 0.0110(5) Uani 1 1 d . . . . .
C2 C 0.3488(2) 0.26764(19) 0.3035(2) 0.0120(5) Uani 1 1 d . . . . .
H2 H 0.420945 0.289775 0.306227 0.014 Uiso 1 1 calc R U . . .
C3 C 0.2954(2) 0.2061(2) 0.2302(2) 0.0114(5) Uani 1 1 d . . . . .
C4 C 0.1893(2) 0.17204(19) 0.22696(19) 0.0098(5) Uani 1 1 d . . . . .
C5 C 0.1396(2) 0.2003(2) 0.2987(2) 0.0137(6) Uani 1 1 d . . . . .
H5A H 0.068712 0.176353 0.297828 0.016 Uiso 1 1 calc R U . . .
C6 C 0.1921(2) 0.2623(2) 0.3707(2) 0.0137(6) Uani 1 1 d . . . . .
C7 C 0.3528(2) 0.36872(19) 0.4460(2) 0.0108(5) Uani 1 1 d . . . . .
C8 C 0.1270(2) 0.10720(19) 0.1484(2) 0.0109(5) Uani 1 1 d . . . . .
O1 O 0.44293(16) 0.40561(14) 0.44336(14) 0.0127(4) Uani 1 1 d . . . . .
O2 O 0.30473(16) 0.39388(14) 0.50957(15) 0.0153(4) Uani 1 1 d . . . . .
O3 O 0.17175(16) 0.08786(14) 0.08031(14) 0.0134(4) Uani 1 1 d . . . . .
O4 O 0.03556(16) 0.07703(14) 0.15275(14) 0.0144(4) Uani 1 1 d . . . . .
O5 O 0.34850(17) 0.18179(16) 0.16280(15) 0.0195(5) Uani 1 1 d . . . . .
H5 H 0.307639 0.148587 0.121059 0.023 Uiso 1 1 d R U . . .
O6 O 0.13857(18) 0.28843(17) 0.43762(17) 0.0250(5) Uani 1 1 d . . . . .
H6 H 0.174013 0.329702 0.472362 0.030 Uiso 1 1 d R U . . .
C9 C 0.5330(2) 0.4905(2) 0.1015(2) 0.0116(5) Uani 1 1 d . . . . .
C10 C 0.5756(2) 0.5624(2) 0.0578(2) 0.0139(6) Uani 1 1 d . . . . .
H10 H 0.627206 0.604878 0.097139 0.017 Uiso 1 1 calc R U . . .
C11 C 0.5426(2) 0.5720(2) -0.0430(2) 0.0133(6) Uani 1 1 d . . . . .
C12 C 0.5688(2) 0.4810(2) 0.2105(2) 0.0121(6) Uani 1 1 d . . . . .
O7 O 0.52336(18) 0.41617(15) 0.24749(14) 0.0182(4) Uani 1 1 d . . . . .
O8 O 0.63892(17) 0.53391(15) 0.26348(15) 0.0172(4) Uani 1 1 d . . . . .
O9 O 0.58603(18) 0.64420(15) -0.08286(14) 0.0191(5) Uani 1 1 d . . . . .
H9 H 0.559905 0.643604 -0.142555 0.023 Uiso 1 1 d R U . . .
O10 O 0.79737(17) 0.45179(15) 0.42775(18) 0.0226(5) Uani 1 1 d . . . . .
H10A H 0.842059 0.497583 0.412537 0.027 Uiso 1 1 d R U . . .
H10B H 0.840159 0.405083 0.445937 0.027 Uiso 1 1 d R U . . .
O11 O 0.63930(19) 0.30298(15) 0.40266(15) 0.0207(5) Uani 1 1 d . . . . .
H11A H 0.643329 0.260124 0.443399 0.025 Uiso 1 1 d R U . . .
H11B H 0.658329 0.296624 0.346200 0.025 Uiso 1 1 d R U . . .
O12 O 0.95074(18) 0.31510(16) 0.50148(17) 0.0240(5) Uani 1 1 d . . . . .
H12A H 0.942686 0.263477 0.534705 0.029 Uiso 1 1 d R U . . .
H12B H 1.000686 0.293777 0.475105 0.029 Uiso 1 1 d R U . . .
C13 C 0.6809(6) 0.0072(4) 0.5954(7) 0.104(3) Uani 1 1 d . . . . .
H13A H 0.694954 -0.020488 0.537236 0.156 Uiso 1 1 calc R U . . .
H13B H 0.632302 -0.033747 0.619715 0.156 Uiso 1 1 calc R U . . .
H13C H 0.751631 0.015375 0.646298 0.156 Uiso 1 1 calc R U . . .
C14 C 0.6278(5) 0.0957(4) 0.5703(6) 0.091(2) Uani 1 1 d . . . . .
H14A H 0.552898 0.084700 0.524875 0.109 Uiso 1 1 calc R U . . .
H14B H 0.617093 0.123017 0.630679 0.109 Uiso 1 1 calc R U . . .
O13 O 0.6798(2) 0.1607(2) 0.5284(3) 0.0483(8) Uani 1 1 d . . . . .
H13 H 0.748760 0.150977 0.545880 0.072 Uiso 1 1 calc R U . . .
C15 C 1.0194(6) 0.4741(4) 0.3026(5) 0.0758(19) Uani 1 1 d . . . . .
H15B H 1.038248 0.446353 0.246584 0.114 Uiso 1 1 calc R U . . .
H15C H 0.988879 0.426455 0.336536 0.114 Uiso 1 1 calc R U . . .
H15D H 1.086551 0.500656 0.347672 0.114 Uiso 1 1 calc R U . . .
C16 C 0.9369(5) 0.5470(4) 0.2681(4) 0.0598(14) Uani 1 1 d . . . . .
H16A H 0.968997 0.596711 0.236770 0.072 Uiso 1 1 calc R U . . .
H16B H 0.871423 0.521279 0.218554 0.072 Uiso 1 1 calc R U . . .
O14 O 0.9026(2) 0.5847(2) 0.3476(2) 0.0381(6) Uani 1 1 d . . . . .
H14 H 0.957388 0.609573 0.387919 0.046 Uiso 1 1 calc R U . . .
C17 C 0.7863(9) 0.3287(6) 0.1510(6) 0.075(3) Uani 0.713(12) 1 d D . P A 1
H17A H 0.724336 0.304144 0.098345 0.113 Uiso 0.713(12) 1 calc R U P A 1
H17B H 0.850638 0.339110 0.126115 0.113 Uiso 0.713(12) 1 calc R U P A 1
H17C H 0.764135 0.387327 0.174484 0.113 Uiso 0.713(12) 1 calc R U P A 1
C18 C 0.8165(6) 0.2611(5) 0.2327(5) 0.0453(19) Uani 0.713(12) 1 d D . P A 1
H18A H 0.852097 0.207556 0.210338 0.054 Uiso 0.713(12) 1 calc R U P A 1
H18B H 0.874068 0.290486 0.286930 0.054 Uiso 0.713(12) 1 calc R U P A 1
O15 O 0.7354(6) 0.2267(4) 0.2714(5) 0.0400(12) Uani 0.713(12) 1 d D . P A 1
H15 H 0.707364 0.178878 0.240608 0.048 Uiso 0.713(12) 1 calc R U P A 1
C17A C 0.8559(13) 0.2836(13) 0.1730(16) 0.059(6) Uani 0.287(12) 1 d D . P A 2
H17D H 0.878978 0.338629 0.143546 0.088 Uiso 0.287(12) 1 calc R U P A 2
H17E H 0.845554 0.231635 0.127070 0.088 Uiso 0.287(12) 1 calc R U P A 2
H17F H 0.913407 0.267759 0.233457 0.088 Uiso 0.287(12) 1 calc R U P A 2
C18A C 0.7497(13) 0.3029(11) 0.1957(13) 0.049(5) Uani 0.287(12) 1 d D . P A 2
H18C H 0.760914 0.361957 0.232594 0.059 Uiso 0.287(12) 1 calc R U P A 2
H18D H 0.694151 0.315807 0.132189 0.059 Uiso 0.287(12) 1 calc R U P A 2
O15A O 0.7013(12) 0.2469(9) 0.2427(10) 0.030(3) Uani 0.287(12) 1 d D U P A 2
H15A H 0.640354 0.228976 0.204980 0.036 Uiso 0.287(12) 1 calc R U P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 -8.8380 11.9157 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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
O1 Gd1 O4 75.68(7) . 2 ?
O1 Gd1 O3 78.09(7) . 4_666 ?
O4 Gd1 O3 129.84(7) 2 4_666 ?
O1 Gd1 O10 149.52(7) . . ?
O4 Gd1 O10 134.77(7) 2 . ?
O3 Gd1 O10 80.05(7) 4_666 . ?
O1 Gd1 O11 80.46(7) . . ?
O4 Gd1 O11 139.60(8) 2 . ?
O3 Gd1 O11 74.50(7) 4_666 . ?
O10 Gd1 O11 73.39(8) . . ?
O1 Gd1 O2 124.26(7) . 3_666 ?
O4 Gd1 O2 79.56(7) 2 3_666 ?
O3 Gd1 O2 81.11(7) 4_666 3_666 ?
O10 Gd1 O2 72.25(7) . 3_666 ?
O11 Gd1 O2 140.60(7) . 3_666 ?
O1 Gd1 O7 85.52(7) . . ?
O4 Gd1 O7 75.33(7) 2 . ?
O3 Gd1 O7 143.46(7) 4_666 . ?
O10 Gd1 O7 99.99(8) . . ?
O11 Gd1 O7 70.68(7) . . ?
O2 Gd1 O7 134.17(7) 3_666 . ?
O1 Gd1 O8 131.53(7) . . ?
O4 Gd1 O8 71.05(7) 2 . ?
O3 Gd1 O8 150.12(7) 4_666 . ?
O10 Gd1 O8 71.04(7) . . ?
O11 Gd1 O8 103.39(7) . . ?
O2 Gd1 O8 83.04(7) 3_666 . ?
O7 Gd1 O8 52.77(7) . . ?
O1 Gd1 C12 108.56(7) . . ?
O4 Gd1 C12 69.34(7) 2 . ?
O3 Gd1 C12 160.67(7) 4_666 . ?
O10 Gd1 C12 86.42(8) . . ?
O11 Gd1 C12 88.49(8) . . ?
O2 Gd1 C12 107.90(8) 3_666 . ?
O7 Gd1 C12 26.86(8) . . ?
O8 Gd1 C12 26.03(8) . . ?
O1 Gd1 O1 76.58(7) . 3_666 ?
O4 Gd1 O1 65.46(6) 2 3_666 ?
O3 Gd1 O1 67.27(6) 4_666 3_666 ?
O10 Gd1 O1 113.72(7) . 3_666 ?
O11 Gd1 O1 138.52(6) . 3_666 ?
O2 Gd1 O1 47.69(6) 3_666 3_666 ?
O7 Gd1 O1 139.74(7) . 3_666 ?
O8 Gd1 O1 117.73(6) . 3_666 ?
C12 Gd1 O1 131.48(7) . 3_666 ?
C2 C1 C6 119.6(3) . . ?
C2 C1 C7 119.5(2) . . ?
C6 C1 C7 120.8(2) . . ?
C3 C2 C1 120.7(3) . . ?
C3 C2 H2 119.7 . . ?
C1 C2 H2 119.7 . . ?
O5 C3 C2 117.9(2) . . ?
O5 C3 C4 122.3(2) . . ?
C2 C3 C4 119.8(2) . . ?
C5 C4 C3 119.1(2) . . ?
C5 C4 C8 118.9(2) . . ?
C3 C4 C8 122.0(2) . . ?
C6 C5 C4 121.0(3) . . ?
C6 C5 H5A 119.5 . . ?
C4 C5 H5A 119.5 . . ?
O6 C6 C5 118.2(2) . . ?
O6 C6 C1 121.9(3) . . ?
C5 C6 C1 119.8(3) . . ?
O1 C7 O2 120.7(3) . . ?
O1 C7 C1 121.0(2) . . ?
O2 C7 C1 118.3(2) . . ?
O1 C7 Gd1 72.00(15) . 3_666 ?
O2 C7 Gd1 49.45(13) . 3_666 ?
C1 C7 Gd1 163.41(19) . 3_666 ?
O4 C8 O3 124.7(3) . . ?
O4 C8 C4 118.2(2) . . ?
O3 C8 C4 117.1(2) . . ?
C7 O1 Gd1 171.75(19) . . ?
C7 O1 Gd1 83.71(16) . 3_666 ?
Gd1 O1 Gd1 103.42(7) . 3_666 ?
C7 O2 Gd1 106.93(17) . 3_666 ?
C8 O3 Gd1 134.70(18) . 4_565 ?
C8 O4 Gd1 143.06(19) . 2_545 ?
C3 O5 H5 109.4 . . ?
C6 O6 H6 109.5 . . ?
C10 C9 C11 119.6(3) . 3_665 ?
C10 C9 C12 119.5(3) . . ?
C11 C9 C12 120.9(3) 3_665 . ?
C11 C10 C9 120.0(3) . . ?
C11 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
O9 C11 C10 118.0(3) . . ?
O9 C11 C9 121.6(3) . 3_665 ?
C10 C11 C9 120.4(3) . 3_665 ?
O8 C12 O7 121.1(3) . . ?
O8 C12 C9 121.8(3) . . ?
O7 C12 C9 117.1(3) . . ?
O8 C12 Gd1 63.00(15) . . ?
O7 C12 Gd1 58.54(14) . . ?
C9 C12 Gd1 171.60(19) . . ?
C12 O7 Gd1 94.61(16) . . ?
C12 O8 Gd1 90.98(17) . . ?
C11 O9 H9 109.5 . . ?
Gd1 O10 H10A 125.9 . . ?
Gd1 O10 H10B 128.9 . . ?
H10A O10 H10B 105.3 . . ?
Gd1 O11 H11A 130.0 . . ?
Gd1 O11 H11B 105.5 . . ?
H11A O11 H11B 124.0 . . ?
H12A O12 H12B 97.8 . . ?
C14 C13 H13A 109.5 . . ?
C14 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C14 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
O13 C14 C13 118.2(6) . . ?
O13 C14 H14A 107.8 . . ?
C13 C14 H14A 107.8 . . ?
O13 C14 H14B 107.8 . . ?
C13 C14 H14B 107.8 . . ?
H14A C14 H14B 107.1 . . ?
C14 O13 H13 109.5 . . ?
C16 C15 H15B 109.5 . . ?
C16 C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C16 C15 H15D 109.5 . . ?
H15B C15 H15D 109.5 . . ?
H15C C15 H15D 109.5 . . ?
O14 C16 C15 110.7(5) . . ?
O14 C16 H16A 109.5 . . ?
C15 C16 H16A 109.5 . . ?
O14 C16 H16B 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 108.1 . . ?
C16 O14 H14 109.5 . . ?
C18 C17 H17A 109.5 . . ?
C18 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C18 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O15 C18 C17 119.9(8) . . ?
O15 C18 H18A 107.3 . . ?
C17 C18 H18A 107.3 . . ?
O15 C18 H18B 107.3 . . ?
C17 C18 H18B 107.3 . . ?
H18A C18 H18B 106.9 . . ?
C18 O15 H15 109.5 . . ?
C18A C17A H17D 109.5 . . ?
C18A C17A H17E 109.5 . . ?
H17D C17A H17E 109.5 . . ?
C18A C17A H17F 109.5 . . ?
H17D C17A H17F 109.5 . . ?
H17E C17A H17F 109.5 . . ?
O15A C18A C17A 125.0(18) . . ?
O15A C18A H18C 106.1 . . ?
C17A C18A H18C 106.1 . . ?
O15A C18A H18D 106.1 . . ?
C17A C18A H18D 106.1 . . ?
H18C C18A H18D 106.3 . . ?
C18A O15A H15A 109.5 . . ?
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 O1 2.3310(19) . ?
Gd1 O4 2.3607(19) 2 ?
Gd1 O3 2.3936(19) 4_666 ?
Gd1 O10 2.395(2) . ?
Gd1 O11 2.416(2) . ?
Gd1 O2 2.418(2) 3_666 ?
Gd1 O7 2.426(2) . ?
Gd1 O8 2.526(2) . ?
Gd1 O1 2.913(2) 3_666 ?
C1 C2 1.392(4) . ?
C1 C6 1.406(4) . ?
C1 C7 1.489(4) . ?
C2 C3 1.389(4) . ?
C2 H2 0.9500 . ?
C3 O5 1.362(3) . ?
C3 C4 1.407(4) . ?
C4 C5 1.401(4) . ?
C4 C8 1.498(4) . ?
C5 C6 1.379(4) . ?
C5 H5A 0.9500 . ?
C6 O6 1.367(3) . ?
C7 O1 1.260(3) . ?
C7 O2 1.275(3) . ?
C8 O4 1.244(3) . ?
C8 O3 1.282(3) . ?
O5 H5 0.8201 . ?
O6 H6 0.8201 . ?
C9 C10 1.394(4) . ?
C9 C11 1.399(4) 3_665 ?
C9 C12 1.495(4) . ?
C10 C11 1.384(4) . ?
C10 H10 0.9500 . ?
C11 O9 1.372(3) . ?
C12 O8 1.244(4) . ?
C12 O7 1.285(4) . ?
O9 H9 0.8202 . ?
O10 H10A 0.9312 . ?
O10 H10B 0.8547 . ?
O11 H11A 0.8403 . ?
O11 H11B 0.9068 . ?
O12 H12A 0.9040 . ?
O12 H12B 0.8728 . ?
C13 C14 1.439(8) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 O13 1.372(6) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
O13 H13 0.8400 . ?
C15 C16 1.459(8) . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C15 H15D 0.9800 . ?
C16 O14 1.429(6) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
O14 H14 0.8400 . ?
C17 C18 1.483(10) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 O15 1.380(7) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
O15 H15 0.8400 . ?
C17A C18A 1.483(16) . ?
C17A H17D 0.9800 . ?
C17A H17E 0.9800 . ?
C17A H17F 0.9800 . ?
C18A O15A 1.305(16) . ?
C18A H18C 0.9900 . ?
C18A H18D 0.9900 . ?
O15A H15A 0.8400 . ?
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
_geom_hbond_publ_flag
O5 H5 O3 0.82 1.86 2.578(3) 146 . yes
O6 H6 O2 0.82 1.82 2.548(3) 146 . yes
O9 H9 O7 0.82 1.78 2.513(3) 147 3_665 yes
O10 H10A O14 0.93 1.85 2.754(4) 164 . yes
O10 H10B O12 0.85 1.90 2.747(3) 170 . yes
O11 H11A O13 0.84 1.85 2.679(3) 168 . yes
O11 H11B O15 0.91 1.92 2.729(5) 148 . yes
O11 H11B O15A 0.91 1.85 2.732(12) 163 . yes
O12 H12A O9 0.90 1.93 2.820(3) 170 2_645 yes
O12 H12B O6 0.87 1.95 2.782(3) 159 1_655 yes
O13 H13 O9 0.84 1.99 2.824(4) 173 2_645 yes
O14 H14 O12 0.84 1.99 2.801(4) 162 3_766 yes
O15 H15 O14 0.84 2.08 2.899(6) 163 2_645 yes
O15A H15A O14 0.84 2.23 2.808(12) 126 2_645 yes
C2 H2 O7 0.95 2.51 3.320(3) 143 . yes
C18 H18A O8 0.99 2.53 3.326(7) 137 2_645 yes
C17A H17E O2 0.98 2.42 3.399(19) 176 4_665 yes
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 1.8(4) . . . . ?
C7 C1 C2 C3 -175.2(3) . . . . ?
C1 C2 C3 O5 178.2(3) . . . . ?
C1 C2 C3 C4 -1.0(4) . . . . ?
O5 C3 C4 C5 -179.9(3) . . . . ?
C2 C3 C4 C5 -0.6(4) . . . . ?
O5 C3 C4 C8 -0.6(4) . . . . ?
C2 C3 C4 C8 178.7(3) . . . . ?
C3 C4 C5 C6 1.5(4) . . . . ?
C8 C4 C5 C6 -177.8(3) . . . . ?
C4 C5 C6 O6 178.9(3) . . . . ?
C4 C5 C6 C1 -0.7(5) . . . . ?
C2 C1 C6 O6 179.5(3) . . . . ?
C7 C1 C6 O6 -3.5(4) . . . . ?
C2 C1 C6 C5 -1.0(4) . . . . ?
C7 C1 C6 C5 176.1(3) . . . . ?
C2 C1 C7 O1 2.9(4) . . . . ?
C6 C1 C7 O1 -174.2(3) . . . . ?
C2 C1 C7 O2 -179.3(3) . . . . ?
C6 C1 C7 O2 3.7(4) . . . . ?
C2 C1 C7 Gd1 141.8(6) . . . 3_666 ?
C6 C1 C7 Gd1 -35.2(8) . . . 3_666 ?
C5 C4 C8 O4 -3.7(4) . . . . ?
C3 C4 C8 O4 177.0(3) . . . . ?
C5 C4 C8 O3 175.4(3) . . . . ?
C3 C4 C8 O3 -3.9(4) . . . . ?
O2 C7 O1 Gd1 -9.2(2) . . . 3_666 ?
C1 C7 O1 Gd1 168.6(2) . . . 3_666 ?
O1 C7 O2 Gd1 11.6(3) . . . 3_666 ?
C1 C7 O2 Gd1 -166.34(19) . . . 3_666 ?
O4 C8 O3 Gd1 21.8(4) . . . 4_565 ?
C4 C8 O3 Gd1 -157.22(18) . . . 4_565 ?
O3 C8 O4 Gd1 12.1(5) . . . 2_545 ?
C4 C8 O4 Gd1 -168.9(2) . . . 2_545 ?
C11 C9 C10 C11 0.3(5) 3_665 . . . ?
C12 C9 C10 C11 -179.8(3) . . . . ?
C9 C10 C11 O9 179.5(3) . . . . ?
C9 C10 C11 C9 -0.3(5) . . . 3_665 ?
C10 C9 C12 O8 -2.5(4) . . . . ?
C11 C9 C12 O8 177.4(3) 3_665 . . . ?
C10 C9 C12 O7 176.9(3) . . . . ?
C11 C9 C12 O7 -3.2(4) 3_665 . . . ?
O8 C12 O7 Gd1 7.6(3) . . . . ?
C9 C12 O7 Gd1 -171.8(2) . . . . ?
O7 C12 O8 Gd1 -7.3(3) . . . . ?
C9 C12 O8 Gd1 172.0(2) . . . . ?
