#------------------------------------------------------------------------------
#$Date: 2016-03-25 09:44:41 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179732 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/28/7002893.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_7002893
loop_
_publ_author_name
'Zhang, Juwen'
'Yan, Pengfei'
'Li, Guangming'
'Hou, Guangfeng'
'Suda, Masayuki'
'Einaga, Yasuaki'
_publ_section_title
;
 Systematic investigation of an array of TCNQ lanthanide complexes:
 synthesis, structure and magnetic properties
;
_journal_issue                   47
_journal_name_full               'Dalton Transactions'
_journal_page_first              10466
_journal_page_last               10473
_journal_paper_doi               10.1039/b909213g
_journal_year                    2009
_chemical_formula_moiety         'C48 H36 Gd2 N16 O10, 2(C12 H4 N4), 6(H2 O)'
_chemical_formula_sum            'C72 H56 Gd2 N24 O16'
_chemical_formula_weight         1827.91
_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                106.21(3)
_cell_angle_beta                 102.56(3)
_cell_angle_gamma                100.34(3)
_cell_formula_units_Z            1
_cell_length_a                   11.848(2)
_cell_length_b                   13.338(3)
_cell_length_c                   13.786(3)
_cell_measurement_reflns_used    15717
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      54.96
_cell_measurement_theta_min      6.17
_cell_volume                     1973.7(9)
_computing_cell_refinement       RAPID-AUTO
_computing_data_collection       'RAPID-AUTO (Rigaku Corporation, 1998)'
_computing_data_reduction
'CrystalStructure (Rigaku/MSC and Rigaku Corporation, 2002)'
_computing_molecular_graphics    'ORTEP-II (Johnson, 1976)'
_computing_structure_refinement  SHELXL-97
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0490
_diffrn_reflns_av_sigmaI/netI    0.0652
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            18907
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.08
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.746
_exptl_absorpt_correction_T_max  0.7372
_exptl_absorpt_correction_T_min  0.6407
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Higashi, T. (1995). Program for
Absorption Correction Correction. Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.538
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             912
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.19
_refine_diff_density_max         1.649
_refine_diff_density_min         -1.671
_refine_diff_density_rms         0.156
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     507
_refine_ls_number_reflns         8778
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0666
_refine_ls_R_factor_gt           0.0516
_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)+(0.0803P)²+1.5046P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1358
_refine_ls_wR_factor_ref         0.1459
_reflns_number_gt                7145
_reflns_number_total             8778
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b909213g.txt
_cod_data_source_block           zjw-3
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        1973.8(7)
_cod_original_sg_symbol_H-M      'P-1 '
_cod_database_code               7002893
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
O8 O 0.2712 0.3121 0.9827 0.108(6) Uiso 0.40 1 d P A 4
H28 H 0.3162 0.3637 1.0373 0.162 Uiso 0.40 1 d PR A 4
H27 H 0.2103 0.3314 0.9553 0.162 Uiso 0.40 1 d PR A 4
O8' O 0.3007 1.2281(8) 0.9566 0.094(3) Uiso 0.60 1 d P B 3
H28' H 0.2840 1.1737 0.9022 0.142 Uiso 0.60 1 d PR B 3
H27' H 0.3415 1.2203 1.0107 0.142 Uiso 0.60 1 d PR B 3
O3' O 0.8159(8) 0.2623(7) -0.1117(6) 0.0411(17) Uiso 0.50 1 d P C 2
H29' H 0.8492 0.2161 -0.0921 0.062 Uiso 0.50 1 d PR C 2
H30' H 0.7414 0.2110 -0.1697 0.062 Uiso 0.50 1 d PR C 2
O3 O 0.8679(9) 0.3123(9) -0.0760(8) 0.056(2) Uiso 0.50 1 d P D 1
H29 H 0.9146 0.3844 -0.0112 0.084 Uiso 0.50 1 d PR D 1
H30 H 0.9098 0.2447 -0.0806 0.084 Uiso 0.50 1 d PR D 1
C1 C 0.9769(5) 0.2006(4) 0.1271(4) 0.0313(10) Uani 1 1 d . E 1
C2 C 1.0710(5) 0.1576(4) 0.1636(4) 0.0300(10) Uani 1 1 d . E 1
C3 C 1.1213(5) 0.1007(4) 0.0899(4) 0.0366(12) Uani 1 1 d . E 1
C4 C 1.1160(5) 0.1718(4) 0.2732(4) 0.0304(10) Uani 1 1 d . E 1
C5 C 1.0717(5) 0.2375(4) 0.3493(4) 0.0331(11) Uani 1 1 d . E 1
H1 H 1.0137 0.2714 0.3274 0.040 Uiso 1 1 calc R E 1
C6 C 1.1132(5) 0.2513(4) 0.4532(4) 0.0341(11) Uani 1 1 d . E 1
H2 H 1.0831 0.2949 0.5012 0.041 Uiso 1 1 calc R E 1
C7 C 1.2012(5) 0.2014(4) 0.4908(4) 0.0333(11) Uani 1 1 d . E 1
C8 C 1.2441(5) 0.1351(4) 0.4150(4) 0.0321(10) Uani 1 1 d . E 1
H3 H 1.3006 0.0999 0.4370 0.038 Uiso 1 1 calc R E 1
C9 C 1.2043(5) 0.1219(4) 0.3104(4) 0.0301(10) Uani 1 1 d . E 1
H4 H 1.2358 0.0795 0.2628 0.036 Uiso 1 1 calc R E 1
C10 C 1.3294(6) 0.1663(5) 0.6384(5) 0.0453(14) Uani 1 1 d . E 1
C11 C 1.2425(5) 0.2166(4) 0.5991(4) 0.0355(11) Uani 1 1 d . E 1
C12 C 1.2031(6) 0.2867(5) 0.6755(4) 0.0432(13) Uani 1 1 d . E 1
C13 C 0.5561(5) 0.4634(4) 0.1477(4) 0.0326(11) Uani 1 1 d . F 1
C14 C 0.5073(5) 0.5372(4) 0.2089(4) 0.0297(10) Uani 1 1 d . F 1
C15 C 0.4286(5) 0.5826(4) 0.1558(4) 0.0354(11) Uani 1 1 d . F 1
C16 C 0.5424(5) 0.5663(4) 0.3222(4) 0.0286(10) Uani 1 1 d . F 1
C17 C 0.6290(5) 0.5236(4) 0.3734(4) 0.0301(10) Uani 1 1 d . F 1
H5 H 0.6653 0.4782 0.3335 0.036 Uiso 1 1 calc R F 1
C18 C 0.6604(5) 0.5477(4) 0.4797(4) 0.0303(10) Uani 1 1 d . F 1
H6 H 0.7182 0.5188 0.5113 0.036 Uiso 1 1 calc R F 1
C19 C 0.6069(4) 0.6157(4) 0.5434(3) 0.0281(10) Uani 1 1 d . F 1
C20 C 0.5203(5) 0.6592(4) 0.4919(4) 0.0322(11) Uani 1 1 d . F 1
H7 H 0.4842 0.7050 0.5316 0.039 Uiso 1 1 calc R F 1
C21 C 0.4894(5) 0.6348(4) 0.3855(4) 0.0295(10) Uani 1 1 d . F 1
H8 H 0.4320 0.6639 0.3538 0.035 Uiso 1 1 calc R F 1
C22 C 0.7248(5) 0.5976(4) 0.7070(4) 0.0366(11) Uani 1 1 d . F 1
C23 C 0.6380(5) 0.6404(4) 0.6542(4) 0.0327(11) Uani 1 1 d . F 1
C24 C 0.5815(5) 0.7041(4) 0.7188(4) 0.0377(12) Uani 1 1 d . F 1
C25 C 0.1614(6) -0.0163(5) 0.7621(4) 0.0416(13) Uani 1 1 d . G 1
C26 C 0.0756(5) 0.0321(4) 0.7190(4) 0.0363(12) Uani 1 1 d . G 1
C27 C 0.0240(5) 0.0954(4) 0.7898(4) 0.0387(12) Uani 1 1 d . G 1
C28 C 0.0388(5) 0.0177(4) 0.6094(4) 0.0337(11) Uani 1 1 d . . 1
C29 C -0.0497(5) 0.0651(4) 0.5674(4) 0.0349(11) Uani 1 1 d . H 1
H9 H -0.0834 0.1078 0.6127 0.042 Uiso 1 1 calc R H 1
C30 C -0.0862(5) 0.0497(4) 0.4625(4) 0.0350(11) Uani 1 1 d . . 1
H10 H -0.1427 0.0835 0.4375 0.042 Uiso 1 1 calc R . 1
C31 C 0.2562(7) 0.7406(6) 0.5523(6) 0.0537(16) Uani 1 1 d . I 1
C32 C 0.1627(6) 0.6621(5) 0.4673(5) 0.0461(14) Uani 1 1 d . I 1
C33 C 0.1592(7) 0.6729(6) 0.3683(5) 0.0566(17) Uani 1 1 d . I 1
C34 C 0.0822(6) 0.5803(5) 0.4829(4) 0.0413(13) Uani 1 1 d . I 1
C35 C -0.0119(6) 0.5048(5) 0.3988(5) 0.0445(14) Uani 1 1 d . . 1
H11 H -0.0202 0.5075 0.3310 0.053 Uiso 1 1 calc R . 1
C36 C 0.0918(6) 0.5730(5) 0.5849(4) 0.0439(13) Uani 1 1 d . . 1
H12 H 0.1533 0.6216 0.6418 0.053 Uiso 1 1 calc R . 1
Gd1 Gd 0.70930(2) 0.27853(2) 0.011014(18) 0.03490(11) Uani 1 1 d . . 1
N1 N 0.8991(5) 0.2349(4) 0.0966(4) 0.0423(11) Uani 1 1 d . E 1
N2 N 1.1659(5) 0.0544(5) 0.0308(4) 0.0578(15) Uani 1 1 d . E 1
N3 N 1.3985(7) 0.1249(6) 0.6688(6) 0.077(2) Uani 1 1 d . E 1
N4 N 1.1738(6) 0.3438(5) 0.7382(4) 0.0614(15) Uani 1 1 d . E 1
N5 N 0.5967(5) 0.4025(4) 0.0999(3) 0.0409(11) Uani 1 1 d . F 1
N6 N 0.3640(5) 0.6201(4) 0.1081(4) 0.0499(13) Uani 1 1 d . . 1
N7 N 0.7929(6) 0.5671(5) 0.7523(5) 0.0612(15) Uani 1 1 d . F 1
N8 N 0.5338(5) 0.7538(4) 0.7705(4) 0.0527(13) Uani 1 1 d . F 1
N9 N 0.2287(6) -0.0591(5) 0.7950(4) 0.0615(16) Uani 1 1 d . G 1
N10 N -0.0181(6) 0.1436(5) 0.8458(4) 0.0601(15) Uani 1 1 d . G 1
N11 N 0.3327(6) 0.8060(5) 0.6189(6) 0.0695(17) Uani 1 1 d . I 1
N12 N 0.1633(9) 0.6864(7) 0.2907(6) 0.096(3) Uani 1 1 d . I 1
O1 O 0.5038(5) 0.1878(4) -0.0686(5) 0.0755(15) Uani 1 1 d . J 1
H13 H 0.4827 0.1224 -0.1099 0.113 Uiso 1 1 d R J 1
H14 H 0.4434 0.2032 -0.0495 0.113 Uiso 1 1 d R J 1
O2 O 0.6844(6) 0.0869(4) -0.0582(5) 0.0869(19) Uani 1 1 d . K 1
H15 H 0.7252 0.0473 -0.0359 0.130 Uiso 1 1 d R K 1
H16 H 0.6476 0.0556 -0.1236 0.130 Uiso 1 1 d R K 1
O4 O 0.8445(4) 0.4479(4) 0.1128(4) 0.0642(13) Uani 1 1 d . L 1
H19 H 0.8433 0.5104 0.1496 0.096 Uiso 1 1 d R L 1
H20 H 0.9168 0.4442 0.1258 0.096 Uiso 1 1 d R L 1
O5 O 0.6772(4) 0.2294(4) 0.1581(3) 0.0568(12) Uani 1 1 d . M 1
H21 H 0.6207 0.2435 0.1821 0.085 Uiso 1 1 d R M 1
H22 H 0.6927 0.1713 0.1647 0.085 Uiso 1 1 d R M 1
O6 O 0.0611(6) 0.4771(7) 0.0905(6) 0.116(3) Uani 1 1 d . N 1
H23 H 0.0923 0.4607 0.1453 0.173 Uiso 1 1 d R N 1
H24 H 0.0747 0.4314 0.0374 0.173 Uiso 1 1 d R N 1
O7 O 0.5379(7) 0.9901(5) 0.7469(6) 0.125(3) Uani 1 1 d . O 1
H25 H 0.5209 0.9848 0.8033 0.187 Uiso 1 1 d R O 1
H26 H 0.5315 0.9267 0.7065 0.187 Uiso 1 1 d R O 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
H28 O8 H27 109.8 . . ?
H28' O8' H27' 113.3 . . ?
H29' O3' H30' 100.2 . . ?
H29' O3' H30 36.2 . . ?
H30' O3' H30 128.2 . . ?
Gd1 O3 H29' 77.6 . . ?
Gd1 O3 H29 90.4 . . ?
H29' O3 H29 136.6 . . ?
Gd1 O3 H30 105.5 . . ?
H29' O3 H30 35.5 . . ?
H29 O3 H30 114.8 . . ?
N1 C1 C2 179.3(6) . . ?
C3 C2 C1 118.1(5) . . ?
C3 C2 C4 120.3(4) . . ?
C1 C2 C4 121.5(4) . . ?
N2 C3 C2 178.1(6) . . ?
C9 C4 C5 117.4(4) . . ?
C9 C4 C2 122.3(4) . . ?
C5 C4 C2 120.3(4) . . ?
C6 C5 C4 120.9(5) . . ?
C6 C5 H1 119.6 . . ?
C4 C5 H1 119.6 . . ?
C5 C6 C7 121.9(5) . . ?
C5 C6 H2 119.1 . . ?
C7 C6 H2 119.1 . . ?
C11 C7 C6 120.8(5) . . ?
C11 C7 C8 121.9(5) . . ?
C6 C7 C8 117.2(4) . . ?
C9 C8 C7 121.4(5) . . ?
C9 C8 H3 119.3 . . ?
C7 C8 H3 119.3 . . ?
C8 C9 C4 121.2(4) . . ?
C8 C9 H4 119.4 . . ?
C4 C9 H4 119.4 . . ?
N3 C10 C11 179.2(8) . . ?
C7 C11 C10 121.9(5) . . ?
C7 C11 C12 121.9(5) . . ?
C10 C11 C12 116.2(5) . . ?
N4 C12 C11 178.6(7) . . ?
N5 C13 C14 178.3(5) . . ?
C15 C14 C13 117.0(4) . . ?
C15 C14 C16 122.6(4) . . ?
C13 C14 C16 120.4(4) . . ?
N6 C15 C14 177.7(5) . . ?
C21 C16 C17 117.5(4) . . ?
C21 C16 C14 121.8(4) . . ?
C17 C16 C14 120.6(4) . . ?
C18 C17 C16 121.4(4) . . ?
C18 C17 H5 119.3 . . ?
C16 C17 H5 119.3 . . ?
C17 C18 C19 121.2(4) . . ?
C17 C18 H6 119.4 . . ?
C19 C18 H6 119.4 . . ?
C18 C19 C23 121.7(4) . . ?
C18 C19 C20 117.4(4) . . ?
C23 C19 C20 120.9(4) . . ?
C21 C20 C19 121.0(4) . . ?
C21 C20 H7 119.5 . . ?
C19 C20 H7 119.5 . . ?
C20 C21 C16 121.4(4) . . ?
C20 C21 H8 119.3 . . ?
C16 C21 H8 119.3 . . ?
N7 C22 C23 177.0(6) . . ?
C24 C23 C19 122.6(5) . . ?
C24 C23 C22 115.7(5) . . ?
C19 C23 C22 121.6(5) . . ?
N8 C24 C23 178.6(6) . . ?
N9 C25 C26 177.6(7) . . ?
C25 C26 C27 117.0(5) . . ?
C25 C26 C28 122.6(5) . . ?
C27 C26 C28 120.4(5) . . ?
N10 C27 C26 178.6(7) . . ?
C29 C28 C30 117.8(5) . 2_556 ?
C29 C28 C26 121.6(4) . . ?
C30 C28 C26 120.6(5) 2_556 . ?
C30 C29 C28 121.5(4) . . ?
C30 C29 H9 119.2 . . ?
C28 C29 H9 119.2 . . ?
C29 C30 C28 120.7(5) . 2_556 ?
C29 C30 H10 119.7 . . ?
C28 C30 H10 119.7 2_556 . ?
N11 C31 C32 177.8(7) . . ?
C33 C32 C34 123.7(6) . . ?
C33 C32 C31 114.3(6) . . ?
C34 C32 C31 122.0(6) . . ?
N12 C33 C32 175.6(9) . . ?
C35 C34 C32 121.5(5) . . ?
C35 C34 C36 117.6(5) . . ?
C32 C34 C36 120.9(6) . . ?
C36 C35 C34 121.1(5) 2_566 . ?
C36 C35 H11 119.4 2_566 . ?
C34 C35 H11 119.4 . . ?
C35 C36 C34 121.3(6) 2_566 . ?
C35 C36 H12 119.4 2_566 . ?
C34 C36 H12 119.4 . . ?
O4 Gd1 O1 144.10(18) . . ?
O4 Gd1 O5 95.24(18) . . ?
O1 Gd1 O5 84.00(19) . . ?
O4 Gd1 O2 145.90(19) . . ?
O1 Gd1 O2 69.5(2) . . ?
O5 Gd1 O2 80.3(2) . . ?
O4 Gd1 O3 71.3(3) . . ?
O1 Gd1 O3 128.3(3) . . ?
O5 Gd1 O3 141.0(3) . . ?
O2 Gd1 O3 91.0(3) . . ?
O4 Gd1 N6 83.59(19) . 2_665 ?
O1 Gd1 N6 75.8(2) . 2_665 ?
O5 Gd1 N6 141.94(15) . 2_665 ?
O2 Gd1 N6 120.40(19) . 2_665 ?
O3 Gd1 N6 74.5(3) . 2_665 ?
O4 Gd1 N5 71.02(17) . . ?
O1 Gd1 N5 74.68(18) . . ?
O5 Gd1 N5 72.18(14) . . ?
O2 Gd1 N5 136.5(2) . . ?
O3 Gd1 N5 131.2(3) . . ?
N6 Gd1 N5 71.54(15) 2_665 . ?
O4 Gd1 N1 74.72(17) . . ?
O1 Gd1 N1 137.42(18) . . ?
O5 Gd1 N1 72.82(15) . . ?
O2 Gd1 N1 71.65(18) . . ?
O3 Gd1 N1 68.4(3) . . ?
N6 Gd1 N1 141.32(17) 2_665 . ?
N5 Gd1 N1 127.58(15) . . ?
O4 Gd1 H29' 94.3 . . ?
O1 Gd1 H29' 115.4 . . ?
O5 Gd1 H29' 125.4 . . ?
O2 Gd1 H29' 63.2 . . ?
O3 Gd1 H29' 28.0 . . ?
N6 Gd1 H29' 92.6 2_665 . ?
N5 Gd1 H29' 159.1 . . ?
N1 Gd1 H29' 58.4 . . ?
O4 Gd1 H30' 110.9 . . ?
O1 Gd1 H30' 87.7 . . ?
O5 Gd1 H30' 144.8 . . ?
O2 Gd1 H30' 64.8 . . ?
O3 Gd1 H30' 41.7 . . ?
N6 Gd1 H30' 66.9 2_665 . ?
N5 Gd1 H30' 137.7 . . ?
N1 Gd1 H30' 91.3 . . ?
H29' Gd1 H30' 33.4 . . ?
C1 N1 Gd1 170.5(5) . . ?
C13 N5 Gd1 173.3(5) . . ?
C15 N6 Gd1 159.9(5) . 2_665 ?
Gd1 O1 H13 120.6 . . ?
Gd1 O1 H14 128.5 . . ?
H13 O1 H14 108.3 . . ?
Gd1 O2 H15 129.7 . . ?
Gd1 O2 H16 117.0 . . ?
H15 O2 H16 109.6 . . ?
Gd1 O4 H19 139.1 . . ?
Gd1 O4 H20 112.2 . . ?
H19 O4 H20 107.7 . . ?
Gd1 O5 H21 120.6 . . ?
Gd1 O5 H22 118.6 . . ?
H21 O5 H22 112.4 . . ?
H23 O6 H24 104.9 . . ?
H25 O7 H26 108.0 . . ?
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
O8 H28 0.8530 . ?
O8 H27 0.8556 . ?
O8' H28' 0.8425 . ?
O8' H27' 0.8402 . ?
O3' H29' 0.8619 . ?
O3' H30' 1.0281 . ?
O3' H30 1.1915 . ?
O3 Gd1 2.481(9) . ?
O3 H29' 1.2090 . ?
O3 H29 1.0702 . ?
O3 H30 1.0974 . ?
C1 N1 1.152(7) . ?
C1 C2 1.405(7) . ?
C2 C3 1.399(7) . ?
C2 C4 1.434(7) . ?
C3 N2 1.161(7) . ?
C4 C9 1.417(7) . ?
C4 C5 1.427(7) . ?
C5 C6 1.357(7) . ?
C5 H1 0.9300 . ?
C6 C7 1.416(7) . ?
C6 H2 0.9300 . ?
C7 C11 1.410(7) . ?
C7 C8 1.417(7) . ?
C8 C9 1.366(7) . ?
C8 H3 0.9300 . ?
C9 H4 0.9300 . ?
C10 N3 1.137(9) . ?
C10 C11 1.419(8) . ?
C11 C12 1.423(8) . ?
C12 N4 1.142(8) . ?
C13 N5 1.142(6) . ?
C13 C14 1.403(7) . ?
C14 C15 1.388(7) . ?
C14 C16 1.443(6) . ?
C15 N6 1.171(7) . ?
C16 C21 1.411(6) . ?
C16 C17 1.412(7) . ?
C17 C18 1.360(7) . ?
C17 H5 0.9300 . ?
C18 C19 1.415(7) . ?
C18 H6 0.9300 . ?
C19 C23 1.418(6) . ?
C19 C20 1.420(7) . ?
C20 C21 1.359(7) . ?
C20 H7 0.9300 . ?
C21 H8 0.9300 . ?
C22 N7 1.117(7) . ?
C22 C23 1.424(8) . ?
C23 C24 1.415(7) . ?
C24 N8 1.146(7) . ?
C25 N9 1.148(7) . ?
C25 C26 1.410(8) . ?
C26 C27 1.423(7) . ?
C26 C28 1.426(7) . ?
C27 N10 1.124(7) . ?
C28 C29 1.419(7) . ?
C28 C30 1.425(7) 2_556 ?
C29 C30 1.360(7) . ?
C29 H9 0.9300 . ?
C30 C28 1.425(7) 2_556 ?
C30 H10 0.9300 . ?
C31 N11 1.154(9) . ?
C31 C32 1.425(10) . ?
C32 C33 1.404(9) . ?
C32 C34 1.412(9) . ?
C33 N12 1.144(9) . ?
C34 C35 1.410(9) . ?
C34 C36 1.417(8) . ?
C35 C36 1.376(9) 2_566 ?
C35 H11 0.9300 . ?
C36 C35 1.376(9) 2_566 ?
C36 H12 0.9300 . ?
Gd1 O4 2.365(5) . ?
Gd1 O1 2.374(5) . ?
Gd1 O5 2.383(4) . ?
Gd1 O2 2.403(5) . ?
Gd1 N6 2.514(5) 2_665 ?
Gd1 N5 2.527(4) . ?
Gd1 N1 2.546(5) . ?
Gd1 H29' 2.5147 . ?
Gd1 H30' 2.5382 . ?
N6 Gd1 2.514(5) 2_665 ?
O1 H13 0.8547 . ?
O1 H14 0.8541 . ?
O2 H15 0.8517 . ?
O2 H16 0.8556 . ?
O4 H19 0.8500 . ?
O4 H20 0.8500 . ?
O5 H21 0.8361 . ?
O5 H22 0.8517 . ?
O6 H23 0.8693 . ?
O6 H24 0.8779 . ?
O7 H25 0.8628 . ?
O7 H26 0.8524 . ?
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
O2 H15 N2 0.85 2.04 2.855(7) 160.6 2_755
O2 H16 O7 0.86 1.83 2.671(9) 166.7 1_544
O4 H19 N4 0.85 2.19 3.034(7) 169.5 2_766
O4 H20 O6 0.85 1.89 2.624(9) 144.1 1_655
O5 H21 N8 0.84 2.08 2.900(7) 168.8 2_666
O5 H22 N9 0.85 2.04 2.870(7) 165.1 2_656
O6 H23 N7 0.87 1.90 2.736(8) 160.3 2_666
O7 H26 N11 0.85 2.43 2.937(10) 118.6 .
