#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:48:11 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180356 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/25/7202544.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_7202544
loop_
_publ_author_name
'Youm, Kyoung-Tae'
'Woo, Hyun Kyung'
'Ko, Jaejung'
'Jun, Moo-Jin'
_publ_section_title
;
 Multiple-decked Gd(iii) complexes induced by hydrogen bonds depending
 on anions
;
_journal_issue                   1
_journal_name_full               CrystEngComm
_journal_page_first              30
_journal_paper_doi               10.1039/b614511f
_journal_volume                  9
_journal_year                    2007
_chemical_formula_moiety
'C10 H17 Gd N9 O10, 2(C9 H7 N7), C H4 O, Cl O4'
_chemical_formula_sum            'C29 H35 Cl Gd N23 O15'
_chemical_formula_weight         1138.50
_chemical_name_common
;
((GD(iii)(btp)(NO3)2(H2O)3(MeOH))2btp MeOH NO3) (btp=2,6-
bis(N1-1,2,4-triazolyl)pyridine)
;
_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                109.225(3)
_cell_angle_beta                 105.122(3)
_cell_angle_gamma                105.674(3)
_cell_formula_units_Z            2
_cell_length_a                   10.8325(6)
_cell_length_b                   15.4222(6)
_cell_length_c                   15.6315(7)
_cell_measurement_reflns_used    51033
_cell_measurement_temperature    150(1)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.6
_cell_volume                     2191.3(2)
_computing_cell_refinement       'Denzo-SMN (Otwinowski & Minor,1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2002)'
_computing_data_reduction        Denzo-SMN
_computing_molecular_graphics    'SHELXTL V6.12'
_computing_publication_material  'SHELXTL V6.12'
_computing_structure_refinement  'SHELXTL V6.12(Sheldrick, 2001)'
_computing_structure_solution    'SIR-92 (Altomare et al., 1993)'
_diffrn_ambient_temperature      150(1)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'φ scans and ω scans with κ offsets'
_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  0.1059
_diffrn_reflns_av_sigmaI/netI    0.1243
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            22190
_diffrn_reflns_theta_full        27.60
_diffrn_reflns_theta_max         27.60
_diffrn_reflns_theta_min         2.64
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.668
_exptl_absorpt_correction_T_max  0.940
_exptl_absorpt_correction_T_min  0.610
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
multi-scan from symmetry-related measurements
Sortav (Blessing 1995)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.725
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1142
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.295
_refine_diff_density_min         -1.714
_refine_diff_density_rms         0.140
_refine_ls_extinction_coef       0.0025(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     644
_refine_ls_number_reflns         9876
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.1073
_refine_ls_R_factor_gt           0.0610
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0650P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1323
_refine_ls_wR_factor_ref         0.1560
_reflns_number_gt                6596
_reflns_number_total             9876
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            b614511f.txt
_cod_data_source_block           2-Gd-ClO4
_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        2191.28(18)
_cod_database_code               7202544
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 0.39636(4) 0.25416(2) 0.65549(2) 0.03484(13) Uani 1 1 d . . .
O1 O 0.1913(6) 0.1166(3) 0.6392(4) 0.0596(15) Uani 1 1 d . . .
O2 O 0.2810(5) 0.2531(3) 0.7728(3) 0.0447(11) Uani 1 1 d . . .
O3 O 0.0844(6) 0.1386(4) 0.7416(4) 0.0633(15) Uani 1 1 d . . .
O4 O 0.4690(6) 0.1214(3) 0.6803(4) 0.0574(15) Uani 1 1 d . . .
O5 O 0.5727(5) 0.2645(3) 0.8047(3) 0.0475(12) Uani 1 1 d . . .
O6 O 0.6593(6) 0.1523(4) 0.7985(4) 0.0657(16) Uani 1 1 d . . .
O7 O 0.6104(5) 0.2781(3) 0.6368(4) 0.0444(11) Uani 1 1 d D . .
H7OA H 0.679(3) 0.3320(19) 0.659(5) 0.053 Uiso 1 1 d D . .
H7OB H 0.649(5) 0.237(3) 0.632(6) 0.053 Uiso 1 1 d D . .
O8 O 0.4255(6) 0.3487(4) 0.5607(4) 0.0489(12) Uani 1 1 d D . .
H8OA H 0.490(4) 0.362(5) 0.541(4) 0.059 Uiso 1 1 d D . .
H8OB H 0.375(5) 0.374(5) 0.537(5) 0.059 Uiso 1 1 d D . .
O9 O 0.1988(5) 0.2916(4) 0.6052(4) 0.0485(12) Uani 1 1 d D . .
H9OA H 0.172(6) 0.329(4) 0.642(3) 0.058 Uiso 1 1 d D . .
H9OB H 0.140(6) 0.275(5) 0.5496(17) 0.058 Uiso 1 1 d D . .
O10 O 0.3154(5) 0.1306(3) 0.4947(3) 0.0461(12) Uani 1 1 d . . .
H10 H 0.3031 0.1506 0.4505 0.055 Uiso 1 1 calc R . .
N1 N 0.5681(7) 0.1790(4) 0.7628(4) 0.0515(16) Uani 1 1 d . . .
N2 N 0.1811(7) 0.1676(4) 0.7181(5) 0.0503(16) Uani 1 1 d . . .
N3 N 0.4989(6) 0.4349(4) 0.7891(4) 0.0370(12) Uani 1 1 d . . .
N4 N 0.5897(6) 0.5542(4) 0.9452(4) 0.0384(13) Uani 1 1 d . . .
N5 N 0.5357(5) 0.5885(3) 0.8790(4) 0.0340(12) Uani 1 1 d . . .
N6 N 0.4938(5) 0.7159(3) 0.8457(4) 0.0341(12) Uani 1 1 d . . .
N7 N 0.4447(6) 0.8374(4) 0.8040(4) 0.0362(12) Uani 1 1 d . . .
N8 N 0.4447(6) 0.9315(4) 0.8267(4) 0.0436(14) Uani 1 1 d . . .
N9 N 0.3559(6) 0.8385(4) 0.6625(4) 0.0430(14) Uani 1 1 d . . .
C1 C 0.5642(7) 0.4624(4) 0.8872(5) 0.0407(16) Uani 1 1 d . . .
H1A H 0.5891 0.4181 0.9114 0.049 Uiso 1 1 calc R . .
C2 C 0.4831(7) 0.5165(4) 0.7879(5) 0.0350(14) Uani 1 1 d . . .
H2A H 0.4403 0.5230 0.7303 0.042 Uiso 1 1 calc R . .
C3 C 0.5415(6) 0.6884(4) 0.9156(5) 0.0330(13) Uani 1 1 d . . .
C4 C 0.5941(7) 0.7466(4) 1.0152(5) 0.0392(15) Uani 1 1 d . . .
H4A H 0.6254 0.7217 1.0612 0.047 Uiso 1 1 calc R . .
C5 C 0.5992(8) 0.8422(5) 1.0451(5) 0.0434(16) Uani 1 1 d . . .
H5A H 0.6355 0.8852 1.1132 0.052 Uiso 1 1 calc R . .
C6 C 0.5519(7) 0.8759(4) 0.9769(5) 0.0417(16) Uani 1 1 d . . .
H6A H 0.5556 0.9421 0.9962 0.050 Uiso 1 1 calc R . .
C7 C 0.4984(7) 0.8088(4) 0.8782(5) 0.0345(14) Uani 1 1 d . . .
C8 C 0.3928(8) 0.7841(5) 0.7068(5) 0.0442(17) Uani 1 1 d . . .
H8A H 0.3837 0.7173 0.6742 0.053 Uiso 1 1 calc R . .
C9 C 0.3885(8) 0.9262(5) 0.7394(5) 0.0464(17) Uani 1 1 d . . .
H9A H 0.3714 0.9804 0.7302 0.056 Uiso 1 1 calc R . .
C10 C 0.2836(11) 0.0247(5) 0.4609(6) 0.069(3) Uani 1 1 d . . .
H10A H 0.2514 -0.0069 0.3892 0.103 Uiso 1 1 calc R . .
H10B H 0.2107 -0.0051 0.4810 0.103 Uiso 1 1 calc R . .
H10C H 0.3673 0.0145 0.4897 0.103 Uiso 1 1 calc R . .
N10 N 0.8276(6) 0.4478(4) 0.7829(5) 0.0472(15) Uani 1 1 d . . .
N11 N 0.9163(6) 0.5555(4) 0.9432(5) 0.0482(15) Uani 1 1 d . . .
N12 N 0.8712(6) 0.5989(4) 0.8842(4) 0.0375(12) Uani 1 1 d . . .
N13 N 0.8310(6) 0.7277(4) 0.8560(4) 0.0356(12) Uani 1 1 d . . .
N14 N 0.7835(6) 0.8499(4) 0.8167(4) 0.0351(12) Uani 1 1 d . . .
N15 N 0.7735(6) 0.9407(4) 0.8407(4) 0.0424(14) Uani 1 1 d . . .
N16 N 0.7001(6) 0.8553(4) 0.6756(4) 0.0417(13) Uani 1 1 d . . .
C11 C 0.8881(8) 0.4659(5) 0.8788(6) 0.0485(18) Uani 1 1 d . . .
H11A H 0.9081 0.4169 0.8974 0.058 Uiso 1 1 calc R . .
C12 C 0.8199(7) 0.5329(5) 0.7901(5) 0.0402(15) Uani 1 1 d . . .
H12A H 0.7829 0.5461 0.7359 0.048 Uiso 1 1 calc R . .
C13 C 0.8790(7) 0.6972(4) 0.9231(5) 0.0395(15) Uani 1 1 d . . .
C14 C 0.9317(8) 0.7542(5) 1.0244(5) 0.0429(16) Uani 1 1 d . . .
H14A H 0.9625 0.7280 1.0692 0.052 Uiso 1 1 calc R . .
C15 C 0.9372(7) 0.8505(5) 1.0565(5) 0.0424(16) Uani 1 1 d . . .
H15A H 0.9741 0.8928 1.1248 0.051 Uiso 1 1 calc R . .
C16 C 0.8884(7) 0.8849(4) 0.9886(5) 0.0418(16) Uani 1 1 d . . .
H16A H 0.8907 0.9507 1.0091 0.050 Uiso 1 1 calc R . .
C17 C 0.8365(7) 0.8206(5) 0.8903(5) 0.0390(15) Uani 1 1 d . . .
C18 C 0.7389(7) 0.8004(4) 0.7178(5) 0.0401(16) Uani 1 1 d . . .
H18A H 0.7360 0.7357 0.6839 0.048 Uiso 1 1 calc R . .
C19 C 0.7224(7) 0.9398(5) 0.7550(5) 0.0429(16) Uani 1 1 d . . .
H19A H 0.7018 0.9936 0.7477 0.052 Uiso 1 1 calc R . .
N17 N 0.1510(6) 0.4258(4) 0.7460(4) 0.0429(14) Uani 1 1 d . . .
N18 N 0.2257(6) 0.5428(4) 0.9018(4) 0.0406(13) Uani 1 1 d . . .
N19 N 0.1756(6) 0.5769(4) 0.8358(4) 0.0353(12) Uani 1 1 d . . .
N20 N 0.1289(6) 0.6980(4) 0.7932(4) 0.0366(12) Uani 1 1 d . . .
N21 N 0.0767(6) 0.8107(4) 0.7382(4) 0.0375(12) Uani 1 1 d . . .
N22 N 0.0798(6) 0.9047(4) 0.7521(4) 0.0437(14) Uani 1 1 d . . .
N23 N -0.0234(6) 0.7965(4) 0.5911(4) 0.0454(14) Uani 1 1 d . . .
C20 C 0.2072(7) 0.4534(4) 0.8455(5) 0.0399(15) Uani 1 1 d . . .
H20A H 0.2308 0.4095 0.8712 0.048 Uiso 1 1 calc R . .
C21 C 0.1315(7) 0.5058(4) 0.7438(5) 0.0412(16) Uani 1 1 d . . .
H21A H 0.0919 0.5125 0.6857 0.049 Uiso 1 1 calc R . .
C22 C 0.1777(6) 0.6757(4) 0.8655(5) 0.0339(14) Uani 1 1 d . . .
C23 C 0.2308(7) 0.7407(4) 0.9655(5) 0.0384(15) Uani 1 1 d . . .
H23A H 0.2631 0.7203 1.0151 0.046 Uiso 1 1 calc R . .
C24 C 0.2337(7) 0.8356(5) 0.9883(5) 0.0410(16) Uani 1 1 d . . .
H24A H 0.2692 0.8829 1.0549 0.049 Uiso 1 1 calc R . .
C25 C 0.1844(7) 0.8615(5) 0.9134(5) 0.0380(15) Uani 1 1 d . . .
H25A H 0.1862 0.9267 0.9273 0.046 Uiso 1 1 calc R . .
C26 C 0.1326(6) 0.7901(4) 0.8181(5) 0.0349(14) Uani 1 1 d . . .
C27 C 0.0148(7) 0.7485(5) 0.6423(5) 0.0432(16) Uani 1 1 d . . .
H27A H 0.0005 0.6800 0.6152 0.052 Uiso 1 1 calc R . .
C28 C 0.0207(7) 0.8908(5) 0.6611(5) 0.0436(16) Uani 1 1 d . . .
H28A H 0.0096 0.9433 0.6453 0.052 Uiso 1 1 calc R . .
Cl1 Cl 0.7328(2) 0.48641(12) 0.51114(13) 0.0508(5) Uani 1 1 d . . .
O11 O 0.7087(8) 0.5646(5) 0.5746(5) 0.101(3) Uani 1 1 d . . .
O12 O 0.7078(11) 0.4903(8) 0.4224(6) 0.136(4) Uani 1 1 d . . .
O13 O 0.8731(8) 0.4973(5) 0.5514(7) 0.130(4) Uani 1 1 d . . .
O14 O 0.6479(10) 0.3941(4) 0.4978(7) 0.118(3) Uani 1 1 d . . .
O1S O 0.2927(6) 0.8260(4) 0.4739(4) 0.0514(12) Uani 1 1 d D . .
C1S C 0.1473(9) 0.7737(7) 0.4197(7) 0.070(2) Uani 1 1 d . . .
H1S1 H 0.0989 0.8153 0.4445 0.105 Uiso 1 1 calc R . .
H1S2 H 0.1160 0.7117 0.4270 0.105 Uiso 1 1 calc R . .
H1S3 H 0.1267 0.7581 0.3502 0.105 Uiso 1 1 calc R . .
H1S H 0.311(10) 0.822(7) 0.528(3) 0.084 Uiso 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'
H H 0.0000 0.0000 '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'
N N 0.0061 0.0033 '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'
Cl Cl 0.1484 0.1585 '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
O10 Gd1 O7 81.11(17) . . ?
O10 Gd1 O9 88.08(17) . . ?
O7 Gd1 O9 138.78(19) . . ?
O10 Gd1 O8 76.53(16) . . ?
O7 Gd1 O8 69.45(18) . . ?
O9 Gd1 O8 69.35(19) . . ?
O10 Gd1 O2 125.71(16) . . ?
O7 Gd1 O2 144.20(17) . . ?
O9 Gd1 O2 71.87(17) . . ?
O8 Gd1 O2 134.11(16) . . ?
O10 Gd1 O4 77.04(16) . . ?
O7 Gd1 O4 72.74(18) . . ?
O9 Gd1 O4 142.86(19) . . ?
O8 Gd1 O4 136.44(19) . . ?
O2 Gd1 O4 89.44(18) . . ?
O10 Gd1 O1 74.69(17) . . ?
O7 Gd1 O1 139.43(16) . . ?
O9 Gd1 O1 72.90(19) . . ?
O8 Gd1 O1 132.7(2) . . ?
O2 Gd1 O1 51.43(16) . . ?
O4 Gd1 O1 70.41(19) . . ?
O10 Gd1 O5 125.44(15) . . ?
O7 Gd1 O5 70.57(18) . . ?
O9 Gd1 O5 142.37(17) . . ?
O8 Gd1 O5 129.49(18) . . ?
O2 Gd1 O5 74.11(16) . . ?
O4 Gd1 O5 50.68(14) . . ?
O1 Gd1 O5 97.84(18) . . ?
O10 Gd1 N3 154.87(16) . . ?
O7 Gd1 N3 90.26(17) . . ?
O9 Gd1 N3 82.97(17) . . ?
O8 Gd1 N3 78.34(17) . . ?
O2 Gd1 N3 73.43(16) . . ?
O4 Gd1 N3 122.93(16) . . ?
O1 Gd1 N3 124.09(17) . . ?
O5 Gd1 N3 72.25(15) . . ?
O10 Gd1 N1 100.63(16) . . ?
O7 Gd1 N1 66.34(19) . . ?
O9 Gd1 N1 154.8(2) . . ?
O8 Gd1 N1 135.56(19) . . ?
O2 Gd1 N1 84.01(18) . . ?
O4 Gd1 N1 25.78(15) . . ?
O1 Gd1 N1 86.54(19) . . ?
O5 Gd1 N1 25.29(14) . . ?
N3 Gd1 N1 97.34(16) . . ?
O10 Gd1 N2 99.93(17) . . ?
O7 Gd1 N2 152.85(17) . . ?
O9 Gd1 N2 68.15(19) . . ?
O8 Gd1 N2 137.45(18) . . ?
O2 Gd1 N2 25.82(15) . . ?
O4 Gd1 N2 81.01(19) . . ?
O1 Gd1 N2 25.79(15) . . ?
O5 Gd1 N2 87.59(18) . . ?
N3 Gd1 N2 98.43(17) . . ?
N1 Gd1 N2 86.98(19) . . ?
N2 O1 Gd1 95.5(4) . . ?
N2 O2 Gd1 97.1(4) . . ?
N1 O4 Gd1 95.7(3) . . ?
N1 O5 Gd1 94.6(4) . . ?
C10 O10 Gd1 129.2(4) . . ?
O6 N1 O5 121.4(6) . . ?
O6 N1 O4 121.4(6) . . ?
O5 N1 O4 117.2(6) . . ?
O6 N1 Gd1 166.5(5) . . ?
O5 N1 Gd1 60.1(3) . . ?
O4 N1 Gd1 58.5(3) . . ?
O3 N2 O1 123.5(6) . . ?
O3 N2 O2 121.2(6) . . ?
O1 N2 O2 115.2(6) . . ?
O3 N2 Gd1 172.6(5) . . ?
O1 N2 Gd1 58.7(3) . . ?
O2 N2 Gd1 57.1(3) . . ?
C2 N3 C1 102.7(5) . . ?
C2 N3 Gd1 132.0(4) . . ?
C1 N3 Gd1 124.2(4) . . ?
C1 N4 N5 101.8(5) . . ?
C2 N5 N4 109.8(5) . . ?
C2 N5 C3 131.5(5) . . ?
N4 N5 C3 118.7(5) . . ?
C3 N6 C7 114.9(5) . . ?
C8 N7 N8 110.3(5) . . ?
C8 N7 C7 128.3(5) . . ?
N8 N7 C7 121.4(5) . . ?
C9 N8 N7 101.3(5) . . ?
C8 N9 C9 102.6(6) . . ?
N4 C1 N3 115.3(6) . . ?
N3 C2 N5 110.4(5) . . ?
N6 C3 C4 126.0(5) . . ?
N6 C3 N5 113.9(5) . . ?
C4 C3 N5 120.1(5) . . ?
C5 C4 C3 117.0(6) . . ?
C4 C5 C6 120.2(6) . . ?
C5 C6 C7 117.1(6) . . ?
N6 C7 C6 124.7(6) . . ?
N6 C7 N7 115.0(5) . . ?
C6 C7 N7 120.3(5) . . ?
N9 C8 N7 109.7(6) . . ?
N8 C9 N9 116.1(6) . . ?
C12 N10 C11 102.6(6) . . ?
C11 N11 N12 102.0(6) . . ?
C12 N12 N11 109.2(5) . . ?
C12 N12 C13 128.7(6) . . ?
N11 N12 C13 122.0(5) . . ?
C13 N13 C17 116.0(6) . . ?
C18 N14 N15 109.7(5) . . ?
C18 N14 C17 129.3(5) . . ?
N15 N14 C17 121.0(5) . . ?
C19 N15 N14 102.4(5) . . ?
C18 N16 C19 102.3(5) . . ?
N11 C11 N10 115.2(6) . . ?
N10 C12 N12 110.9(6) . . ?
N13 C13 C14 125.0(6) . . ?
N13 C13 N12 114.4(6) . . ?
C14 C13 N12 120.6(6) . . ?
C15 C14 C13 116.9(6) . . ?
C14 C15 C16 119.6(6) . . ?
C17 C16 C15 117.9(6) . . ?
N13 C17 C16 124.5(6) . . ?
N13 C17 N14 114.3(6) . . ?
C16 C17 N14 121.2(6) . . ?
N16 C18 N14 110.0(5) . . ?
N15 C19 N16 115.5(6) . . ?
C21 N17 C20 101.8(5) . . ?
C20 N18 N19 102.3(5) . . ?
C21 N19 N18 109.7(5) . . ?
C21 N19 C22 128.1(5) . . ?
N18 N19 C22 122.2(5) . . ?
C22 N20 C26 116.5(5) . . ?
C27 N21 N22 109.9(5) . . ?
C27 N21 C26 128.6(5) . . ?
N22 N21 C26 121.6(5) . . ?
C28 N22 N21 101.2(5) . . ?
C27 N23 C28 103.0(6) . . ?
N18 C20 N17 115.8(6) . . ?
N17 C21 N19 110.3(6) . . ?
N20 C22 C23 125.0(6) . . ?
N20 C22 N19 114.9(5) . . ?
C23 C22 N19 120.1(5) . . ?
C24 C23 C22 116.8(6) . . ?
C23 C24 C25 119.4(6) . . ?
C26 C25 C24 118.2(6) . . ?
N20 C26 C25 124.1(6) . . ?
N20 C26 N21 114.8(5) . . ?
C25 C26 N21 121.0(5) . . ?
N23 C27 N21 110.0(6) . . ?
N22 C28 N23 115.9(6) . . ?
O12 Cl1 O14 109.4(6) . . ?
O12 Cl1 O11 109.0(5) . . ?
O14 Cl1 O11 111.2(5) . . ?
O12 Cl1 O13 108.9(7) . . ?
O14 Cl1 O13 107.8(5) . . ?
O11 Cl1 O13 110.4(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 O10 2.348(4) . ?
Gd1 O7 2.358(5) . ?
Gd1 O9 2.371(5) . ?
Gd1 O8 2.416(4) . ?
Gd1 O2 2.475(5) . ?
Gd1 O4 2.489(5) . ?
Gd1 O1 2.510(5) . ?
Gd1 O5 2.526(5) . ?
Gd1 N3 2.578(5) . ?
Gd1 N1 2.905(6) . ?
Gd1 N2 2.924(7) . ?
O1 N2 1.278(8) . ?
O2 N2 1.283(7) . ?
O3 N2 1.219(8) . ?
O4 N1 1.270(7) . ?
O5 N1 1.245(7) . ?
O6 N1 1.241(8) . ?
O10 C10 1.448(8) . ?
N3 C2 1.321(7) . ?
N3 C1 1.369(8) . ?
N4 C1 1.309(8) . ?
N4 N5 1.380(7) . ?
N5 C2 1.333(8) . ?
N5 C3 1.433(7) . ?
N6 C3 1.332(8) . ?
N6 C7 1.335(7) . ?
N7 C8 1.336(9) . ?
N7 N8 1.376(7) . ?
N7 C7 1.414(8) . ?
N8 C9 1.306(9) . ?
N9 C8 1.329(8) . ?
N9 C9 1.359(9) . ?
C3 C4 1.376(9) . ?
C4 C5 1.372(8) . ?
C5 C6 1.377(9) . ?
C6 C7 1.394(9) . ?
N10 C12 1.306(8) . ?
N10 C11 1.367(9) . ?
N11 C11 1.308(9) . ?
N11 N12 1.374(7) . ?
N12 C12 1.338(8) . ?
N12 C13 1.404(8) . ?
N13 C13 1.329(8) . ?
N13 C17 1.331(8) . ?
N14 C18 1.357(8) . ?
N14 N15 1.367(7) . ?
N14 C17 1.412(8) . ?
N15 C19 1.303(9) . ?
N16 C18 1.321(8) . ?
N16 C19 1.380(9) . ?
C13 C14 1.395(9) . ?
C14 C15 1.381(9) . ?
C15 C16 1.384(9) . ?
C16 C17 1.381(9) . ?
N17 C21 1.317(8) . ?
N17 C20 1.379(8) . ?
N18 C20 1.295(8) . ?
N18 N19 1.361(7) . ?
N19 C21 1.348(8) . ?
N19 C22 1.432(7) . ?
N20 C22 1.310(8) . ?
N20 C26 1.330(7) . ?
N21 C27 1.341(8) . ?
N21 N22 1.384(7) . ?
N21 C26 1.412(8) . ?
N22 C28 1.314(9) . ?
N23 C27 1.320(8) . ?
N23 C28 1.357(9) . ?
C22 C23 1.402(9) . ?
C23 C24 1.377(9) . ?
C24 C25 1.383(9) . ?
C25 C26 1.378(9) . ?
Cl1 O12 1.367(7) . ?
Cl1 O14 1.383(6) . ?
Cl1 O11 1.422(6) . ?
Cl1 O13 1.424(7) . ?
O1S C1S 1.420(10) . ?
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
O7 H7OA N10 0.84(2) 2.02(5) 2.746(7) 145(7) .
O7 H7OB O1S 0.84(2) 1.98(6) 2.589(7) 129(7) 2_666
O8 H8OA O14 0.84(2) 1.995(9) 2.835(9) 178(6) .
O8 H8OB O11 0.84(2) 2.34(3) 3.113(9) 154(6) 2_666
O8 H8OB O12 0.84(2) 2.45(4) 3.167(11) 144(6) 2_666
O9 H9OA N17 0.84(2) 1.924(14) 2.751(7) 168(6) .
O9 H9OB N23 0.84(2) 1.962(18) 2.773(7) 162(6) 2_566
O10 H10 N16 0.84(2) 1.93 2.707(7) 152(7) 2_666
O1S H1S N9 0.84(2) 1.944(17) 2.775(8) 170(9) .
