#------------------------------------------------------------------------------
#$Date: 2019-03-05 10:52:05 +0200 (Tue, 05 Mar 2019) $
#$Revision: 213973 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/10/37/7103704.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_7103704
loop_
_publ_author_name
'Barge, Alessandro'
'Botta, Mauro'
'Parker, David'
'Puschmann, Horst'
_publ_section_title
;
 The nature of the counter-anion can determine the rate of water exchange
 in a metal aqua complex
;
_journal_coden_ASTM              CHCOFS
_journal_issue                   12
_journal_name_full
;
 Chemical Communications (Cambridge, United Kingdom)
;
_journal_page_first              1386
_journal_page_last               1387
_journal_paper_doi               10.1039/b302211k
_journal_year                    2003
_chemical_formula_moiety         'C16 H34 Gd1 N8 O5 3+,3(N O3 1-),3(H2 O)'
_chemical_formula_sum            'C16 H40 Gd N11 O17'
_chemical_formula_weight         815.84
_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                91.6440(10)
_cell_angle_beta                 99.2690(10)
_cell_angle_gamma                116.0800(10)
_cell_formula_units_Z            2
_cell_length_a                   10.2067(2)
_cell_length_b                   10.3352(2)
_cell_length_c                   16.0092(3)
_cell_measurement_reflns_used    6249
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      30.014
_cell_measurement_theta_min      2.586
_cell_volume                     1487.57(5)
_computing_cell_refinement       'SMART version 5.049 (Bruker, 1999)'
_computing_data_collection       'SMART version 5.049 (Bruker, 1999)'
_computing_data_reduction        'SAINT version 6.02A (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL version 5.10 (Bruker, 1997)'
_computing_publication_material  'SHELXTL version 5.10 (Bruker, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker SMART CCD 6K area detector'
_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  0.0193
_diffrn_reflns_av_sigmaI/netI    0.0261
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            12937
_diffrn_reflns_theta_full        26.99
_diffrn_reflns_theta_max         26.99
_diffrn_reflns_theta_min         1.30
_exptl_absorpt_coefficient_mu    2.323
_exptl_absorpt_correction_T_max  0.6537
_exptl_absorpt_correction_T_min  0.4212
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS v.2.03 (Sheldrick, 2001), R(int)=0.0719 before correction'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.821
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       irregular
_exptl_crystal_F_000             826
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.125
_refine_diff_density_min         -1.054
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     441
_refine_ls_number_reflns         6435
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0196
_refine_ls_R_factor_gt           0.0191
_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)+(0.0243P)²+1.2457P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0487
_refine_ls_wR_factor_ref         0.0491
_reflns_number_gt                6262
_reflns_number_total             6435
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            b302211k.txt
_cod_data_source_block           02srv249
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7103704
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
Gd Gd 0.733115(9) 0.673440(9) 0.734700(5) 0.01205(4) Uani 1 1 d . . .
O1 O 0.95194(15) 0.88797(15) 0.79193(9) 0.0172(3) Uani 1 1 d . . .
O2 O 0.88769(16) 0.63318(15) 0.65268(9) 0.0175(3) Uani 1 1 d . . .
O3 O 0.54942(15) 0.56154(15) 0.60921(8) 0.0162(3) Uani 1 1 d . . .
O4 O 0.59455(16) 0.80463(15) 0.74876(9) 0.0166(3) Uani 1 1 d . . .
O5 O 0.79177(16) 0.85805(16) 0.63396(9) 0.0185(3) Uani 1 1 d . . .
H5A H 0.7143 0.8521 0.6058 0.028 Uiso 1 1 calc R . .
H5BB H 0.818(4) 0.939(4) 0.661(2) 0.043(9) Uiso 1 1 d . . .
N1 N 0.93183(19) 0.63112(18) 0.84575(10) 0.0157(3) Uani 1 1 d . . .
N2 N 0.68874(18) 0.40020(17) 0.71916(10) 0.0153(3) Uani 1 1 d . . .
N3 N 0.47058(18) 0.49388(17) 0.76517(10) 0.0148(3) Uani 1 1 d . . .
N4 N 0.71530(18) 0.72628(18) 0.89211(10) 0.0152(3) Uani 1 1 d . . .
N11 N 1.1895(2) 1.0110(2) 0.86002(12) 0.0229(4) Uani 1 1 d . . .
H11A H 1.1878 1.0928 0.8540 0.028 Uiso 1 1 calc R . .
H11B H 1.2691 1.0090 0.8858 0.028 Uiso 1 1 calc R . .
N21 N 0.9815(2) 0.49708(19) 0.59760(11) 0.0208(3) Uani 1 1 d . . .
H21A H 1.0574 0.5728 0.5890 0.025 Uiso 1 1 calc R . .
H21B H 0.9726 0.4121 0.5839 0.025 Uiso 1 1 calc R . .
N31 N 0.31482(19) 0.41458(19) 0.54202(11) 0.0184(3) Uani 1 1 d . . .
H31A H 0.3427 0.4122 0.4943 0.022 Uiso 1 1 calc R . .
H31B H 0.2225 0.3672 0.5450 0.022 Uiso 1 1 calc R . .
N41 N 0.5240(2) 0.9413(2) 0.82472(12) 0.0232(4) Uani 1 1 d . . .
H41A H 0.4679 0.9475 0.7804 0.028 Uiso 1 1 calc R . .
H41B H 0.5304 0.9832 0.8734 0.028 Uiso 1 1 calc R . .
C1 C 0.9278(2) 0.4882(2) 0.82434(13) 0.0186(4) Uani 1 1 d . . .
H1A H 0.9765 0.4626 0.8737 0.022 Uiso 1 1 calc R . .
H1B H 0.9818 0.4948 0.7787 0.022 Uiso 1 1 calc R . .
C2 C 0.7692(2) 0.3710(2) 0.79695(13) 0.0187(4) Uani 1 1 d . . .
H2A H 0.7700 0.2786 0.7858 0.022 Uiso 1 1 calc R . .
H2B H 0.7162 0.3637 0.8431 0.022 Uiso 1 1 calc R . .
C3 C 0.5278(2) 0.2988(2) 0.70832(13) 0.0174(4) Uani 1 1 d . . .
H3A H 0.5161 0.2020 0.7167 0.021 Uiso 1 1 calc R . .
H3B H 0.4788 0.2960 0.6506 0.021 Uiso 1 1 calc R . .
C4 C 0.4541(2) 0.3437(2) 0.77072(13) 0.0175(4) Uani 1 1 d . . .
H4A H 0.3491 0.2763 0.7601 0.021 Uiso 1 1 calc R . .
H4B H 0.4969 0.3370 0.8281 0.021 Uiso 1 1 calc R . .
C5 C 0.4447(2) 0.5460(2) 0.84610(12) 0.0166(4) Uani 1 1 d . . .
H5B H 0.3642 0.4669 0.8651 0.020 Uiso 1 1 calc R . .
H5C H 0.4157 0.6226 0.8359 0.020 Uiso 1 1 calc R . .
C6 C 0.5844(2) 0.6027(2) 0.91536(12) 0.0177(4) Uani 1 1 d . . .
H6A H 0.5633 0.6341 0.9671 0.021 Uiso 1 1 calc R . .
H6B H 0.6098 0.5242 0.9272 0.021 Uiso 1 1 calc R . .
C7 C 0.8519(2) 0.7495(2) 0.95362(12) 0.0182(4) Uani 1 1 d . . .
H7A H 0.8312 0.7442 1.0108 0.022 Uiso 1 1 calc R . .
H7B H 0.9299 0.8459 0.9514 0.022 Uiso 1 1 calc R . .
C8 C 0.9060(2) 0.6384(2) 0.93482(12) 0.0192(4) Uani 1 1 d . . .
H8A H 0.9980 0.6619 0.9743 0.023 Uiso 1 1 calc R . .
H8B H 0.8331 0.5436 0.9444 0.023 Uiso 1 1 calc R . .
C10 C 1.0786(2) 0.7484(2) 0.83900(13) 0.0185(4) Uani 1 1 d . . .
H10A H 1.1110 0.7231 0.7900 0.022 Uiso 1 1 calc R . .
H10B H 1.1511 0.7595 0.8895 0.022 Uiso 1 1 calc R . .
C11 C 1.0702(2) 0.8893(2) 0.82988(12) 0.0171(4) Uani 1 1 d . . .
C20 C 0.7446(2) 0.3758(2) 0.64329(13) 0.0182(4) Uani 1 1 d . . .
H20A H 0.6668 0.3489 0.5931 0.022 Uiso 1 1 calc R . .
H20B H 0.7708 0.2967 0.6499 0.022 Uiso 1 1 calc R . .
C21 C 0.8794(2) 0.5112(2) 0.63165(12) 0.0168(4) Uani 1 1 d . . .
C30 C 0.3594(2) 0.4927(2) 0.69257(12) 0.0155(4) Uani 1 1 d . . .
H30A H 0.3444 0.5784 0.7003 0.019 Uiso 1 1 calc R . .
H30B H 0.2651 0.4081 0.6905 0.019 Uiso 1 1 calc R . .
C31 C 0.4126(2) 0.4900(2) 0.60992(12) 0.0154(4) Uani 1 1 d . . .
C40 C 0.6974(2) 0.8610(2) 0.89794(12) 0.0179(4) Uani 1 1 d . . .
H40A H 0.7942 0.9445 0.9061 0.021 Uiso 1 1 calc R . .
H40B H 0.6533 0.8643 0.9468 0.021 Uiso 1 1 calc R . .
C41 C 0.5998(2) 0.8677(2) 0.81805(13) 0.0168(4) Uani 1 1 d . . .
N10 N 0.61918(19) 0.21459(19) 0.98148(10) 0.0180(3) Uani 1 1 d . . .
O11 O 0.6623(2) 0.11865(18) 0.99015(11) 0.0318(4) Uani 1 1 d . . .
O12 O 0.69452(19) 0.33782(17) 1.02099(11) 0.0277(3) Uani 1 1 d . . .
O13 O 0.49847(17) 0.18518(17) 0.93163(10) 0.0237(3) Uani 1 1 d . . .
N20 N 1.3220(2) 0.8283(2) 0.61863(12) 0.0271(4) Uani 1 1 d . . .
O21 O 1.2606(2) 0.8176(3) 0.68048(12) 0.0538(6) Uani 1 1 d . . .
O22 O 1.4248(2) 0.9465(2) 0.60858(16) 0.0521(6) Uani 1 1 d . . .
O23 O 1.2836(2) 0.7209(2) 0.56746(12) 0.0431(5) Uani 1 1 d . . .
N30 N 0.9799(2) 1.1784(2) 0.78465(14) 0.0262(4) Uani 1 1 d . . .
O31A O 1.1198(2) 1.2386(2) 0.79459(18) 0.0323(5) Uani 0.73 1 d P A 1
O32A O 0.9270(3) 1.1651(2) 0.85311(13) 0.0226(4) Uani 0.73 1 d P A 1
O33A O 0.8990(3) 1.1437(3) 0.71506(15) 0.0253(5) Uani 0.73 1 d P A 1
O31B O 1.0786(10) 1.1896(9) 0.7311(6) 0.0497(19) Uiso 0.27 1 d P A 2
O32B O 1.0068(13) 1.2032(12) 0.8498(7) 0.060(3) Uiso 0.27 1 d P A 2
O33B O 0.8469(8) 1.1090(8) 0.7320(5) 0.0237(17) Uiso 0.27 1 d P A 2
O1W O 0.98746(18) 0.75901(17) 0.43603(11) 0.0256(3) Uani 1 1 d D . .
H1W1 H 0.997(3) 0.804(3) 0.3926(15) 0.038 Uiso 1 1 d D . .
H1W2 H 1.018(3) 0.819(3) 0.4795(15) 0.038 Uiso 1 1 d D . .
O2W O 1.4170(2) 1.1563(2) 0.49584(11) 0.0319(4) Uani 1 1 d D . .
H2W1 H 1.483(3) 1.153(4) 0.473(2) 0.048 Uiso 1 1 d D . .
H2W2 H 1.399(4) 1.089(3) 0.5288(19) 0.048 Uiso 1 1 d D . .
O3W O 1.0793(2) 0.9440(2) 0.58412(13) 0.0366(4) Uani 1 1 d D . .
H3W1 H 0.992(3) 0.913(4) 0.598(2) 0.055 Uiso 1 1 d D . .
H3W2 H 1.130(4) 0.917(4) 0.6232(18) 0.055 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'
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
O2 Gd O1 83.83(5) . . ?
O2 Gd O3 83.18(5) . . ?
O1 Gd O3 142.66(5) . . ?
O2 Gd O4 144.66(5) . . ?
O1 Gd O4 88.18(5) . . ?
O3 Gd O4 82.61(5) . . ?
O2 Gd O5 73.64(5) . . ?
O1 Gd O5 68.13(5) . . ?
O3 Gd O5 74.64(5) . . ?
O4 Gd O5 71.44(5) . . ?
O2 Gd N4 141.81(5) . . ?
O1 Gd N4 74.07(5) . . ?
O3 Gd N4 132.31(5) . . ?
O4 Gd N4 66.39(5) . . ?
O5 Gd N4 123.13(5) . . ?
O2 Gd N3 130.48(5) . . ?
O1 Gd N3 142.81(5) . . ?
O3 Gd N3 66.60(5) . . ?
O4 Gd N3 71.15(5) . . ?
O5 Gd N3 128.50(5) . . ?
N4 Gd N3 69.41(5) . . ?
O2 Gd N2 66.33(5) . . ?
O1 Gd N2 129.99(5) . . ?
O3 Gd N2 74.68(5) . . ?
O4 Gd N2 138.70(5) . . ?
O5 Gd N2 131.61(5) . . ?
N4 Gd N2 105.20(5) . . ?
N3 Gd N2 68.28(5) . . ?
O2 Gd N1 74.36(5) . . ?
O1 Gd N1 65.72(5) . . ?
O3 Gd N1 141.65(5) . . ?
O4 Gd N1 132.32(5) . . ?
O5 Gd N1 125.63(5) . . ?
N4 Gd N1 68.29(5) . . ?
N3 Gd N1 105.71(5) . . ?
N2 Gd N1 67.97(5) . . ?
C11 O1 Gd 123.89(13) . . ?
C21 O2 Gd 125.00(13) . . ?
C31 O3 Gd 123.18(12) . . ?
C41 O4 Gd 123.29(12) . . ?
Gd O5 H5A 109.5 . . ?
Gd O5 H5BB 109(2) . . ?
H5A O5 H5BB 96.4 . . ?
C10 N1 C1 109.39(15) . . ?
C10 N1 C8 110.22(15) . . ?
C1 N1 C8 108.38(15) . . ?
C10 N1 Gd 105.66(11) . . ?
C1 N1 Gd 111.53(11) . . ?
C8 N1 Gd 111.64(11) . . ?
C20 N2 C3 109.17(15) . . ?
C20 N2 C2 110.03(15) . . ?
C3 N2 C2 108.39(15) . . ?
C20 N2 Gd 108.49(11) . . ?
C3 N2 Gd 110.77(11) . . ?
C2 N2 Gd 109.98(11) . . ?
C30 N3 C4 109.41(15) . . ?
C30 N3 C5 109.50(15) . . ?
C4 N3 C5 108.85(15) . . ?
C30 N3 Gd 106.05(11) . . ?
C4 N3 Gd 112.18(11) . . ?
C5 N3 Gd 110.80(11) . . ?
C40 N4 C7 108.30(15) . . ?
C40 N4 C6 110.11(15) . . ?
C7 N4 C6 108.74(15) . . ?
C40 N4 Gd 107.38(11) . . ?
C7 N4 Gd 112.24(11) . . ?
C6 N4 Gd 110.05(11) . . ?
C11 N11 H11A 120.0 . . ?
C11 N11 H11B 120.0 . . ?
H11A N11 H11B 120.0 . . ?
C21 N21 H21A 120.0 . . ?
C21 N21 H21B 120.0 . . ?
H21A N21 H21B 120.0 . . ?
C31 N31 H31A 120.0 . . ?
C31 N31 H31B 120.0 . . ?
H31A N31 H31B 120.0 . . ?
C41 N41 H41A 120.0 . . ?
C41 N41 H41B 120.0 . . ?
H41A N41 H41B 120.0 . . ?
N1 C1 C2 111.02(16) . . ?
N1 C1 H1A 109.4 . . ?
C2 C1 H1A 109.4 . . ?
N1 C1 H1B 109.4 . . ?
C2 C1 H1B 109.4 . . ?
H1A C1 H1B 108.0 . . ?
N2 C2 C1 112.50(16) . . ?
N2 C2 H2A 109.1 . . ?
C1 C2 H2A 109.1 . . ?
N2 C2 H2B 109.1 . . ?
C1 C2 H2B 109.1 . . ?
H2A C2 H2B 107.8 . . ?
N2 C3 C4 111.86(16) . . ?
N2 C3 H3A 109.2 . . ?
C4 C3 H3A 109.2 . . ?
N2 C3 H3B 109.2 . . ?
C4 C3 H3B 109.2 . . ?
H3A C3 H3B 107.9 . . ?
N3 C4 C3 113.50(16) . . ?
N3 C4 H4A 108.9 . . ?
C3 C4 H4A 108.9 . . ?
N3 C4 H4B 108.9 . . ?
C3 C4 H4B 108.9 . . ?
H4A C4 H4B 107.7 . . ?
N3 C5 C6 111.05(16) . . ?
N3 C5 H5B 109.4 . . ?
C6 C5 H5B 109.4 . . ?
N3 C5 H5C 109.4 . . ?
C6 C5 H5C 109.4 . . ?
H5B C5 H5C 108.0 . . ?
N4 C6 C5 113.45(16) . . ?
N4 C6 H6A 108.9 . . ?
C5 C6 H6A 108.9 . . ?
N4 C6 H6B 108.9 . . ?
C5 C6 H6B 108.9 . . ?
H6A C6 H6B 107.7 . . ?
N4 C7 C8 112.27(16) . . ?
N4 C7 H7A 109.2 . . ?
C8 C7 H7A 109.2 . . ?
N4 C7 H7B 109.2 . . ?
C8 C7 H7B 109.2 . . ?
H7A C7 H7B 107.9 . . ?
N1 C8 C7 113.43(16) . . ?
N1 C8 H8A 108.9 . . ?
C7 C8 H8A 108.9 . . ?
N1 C8 H8B 108.9 . . ?
C7 C8 H8B 108.9 . . ?
H8A C8 H8B 107.7 . . ?
N1 C10 C11 110.59(16) . . ?
N1 C10 H10A 109.5 . . ?
C11 C10 H10A 109.5 . . ?
N1 C10 H10B 109.5 . . ?
C11 C10 H10B 109.5 . . ?
H10A C10 H10B 108.1 . . ?
O1 C11 N11 121.84(19) . . ?
O1 C11 C10 119.56(18) . . ?
N11 C11 C10 118.57(18) . . ?
N2 C20 C21 110.72(16) . . ?
N2 C20 H20A 109.5 . . ?
C21 C20 H20A 109.5 . . ?
N2 C20 H20B 109.5 . . ?
C21 C20 H20B 109.5 . . ?
H20A C20 H20B 108.1 . . ?
O2 C21 N21 122.23(19) . . ?
O2 C21 C20 119.06(17) . . ?
N21 C21 C20 118.67(18) . . ?
N3 C30 C31 110.04(15) . . ?
N3 C30 H30A 109.7 . . ?
C31 C30 H30A 109.7 . . ?
N3 C30 H30B 109.7 . . ?
C31 C30 H30B 109.7 . . ?
H30A C30 H30B 108.2 . . ?
O3 C31 N31 122.64(18) . . ?
O3 C31 C30 118.79(17) . . ?
N31 C31 C30 118.57(18) . . ?
N4 C40 C41 110.95(15) . . ?
N4 C40 H40A 109.4 . . ?
C41 C40 H40A 109.4 . . ?
N4 C40 H40B 109.4 . . ?
C41 C40 H40B 109.4 . . ?
H40A C40 H40B 108.0 . . ?
O4 C41 N41 122.64(19) . . ?
O4 C41 C40 119.50(17) . . ?
N41 C41 C40 117.86(17) . . ?
O12 N10 O11 120.75(17) . . ?
O12 N10 O13 120.15(17) . . ?
O11 N10 O13 119.09(17) . . ?
O23 N20 O21 119.9(2) . . ?
O23 N20 O22 119.7(2) . . ?
O21 N20 O22 120.4(2) . . ?
O32B N30 O33A 155.6(7) . . ?
O32B N30 O31A 80.5(7) . . ?
O33A N30 O31A 122.8(3) . . ?
O32B N30 O32A 35.5(6) . . ?
O33A N30 O32A 121.1(2) . . ?
O31A N30 O32A 115.9(2) . . ?
O32B N30 O33B 130.7(8) . . ?
O33A N30 O33B 26.9(3) . . ?
O31A N30 O33B 148.8(4) . . ?
O32A N30 O33B 95.2(4) . . ?
O32B N30 O31B 126.0(8) . . ?
O33A N30 O31B 78.3(4) . . ?
O31A N30 O31B 46.4(4) . . ?
O32A N30 O31B 159.0(4) . . ?
O33B N30 O31B 102.6(5) . . ?
H1W1 O1W H1W2 109(3) . . ?
H2W1 O2W H2W2 103(3) . . ?
H3W1 O3W H3W2 104(3) . . ?
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
Gd O2 2.3665(14) . ?
Gd O1 2.3694(14) . ?
Gd O3 2.3739(13) . ?
Gd O4 2.3791(13) . ?
Gd O5 2.4664(14) . ?
Gd N4 2.6148(16) . ?
Gd N3 2.6387(17) . ?
Gd N2 2.6535(16) . ?
Gd N1 2.6700(16) . ?
O1 C11 1.255(2) . ?
O2 C21 1.258(2) . ?
O3 C31 1.263(2) . ?
O4 C41 1.252(2) . ?
O5 H5A 0.8200 . ?
O5 H5BB 0.84(3) . ?
N1 C10 1.479(3) . ?
N1 C1 1.489(2) . ?
N1 C8 1.497(2) . ?
N2 C20 1.482(2) . ?
N2 C3 1.487(3) . ?
N2 C2 1.492(2) . ?
N3 C30 1.484(2) . ?
N3 C4 1.493(2) . ?
N3 C5 1.494(2) . ?
N4 C40 1.484(2) . ?
N4 C7 1.490(2) . ?
N4 C6 1.497(3) . ?
N11 C11 1.314(3) . ?
N11 H11A 0.8600 . ?
N11 H11B 0.8600 . ?
N21 C21 1.310(3) . ?
N21 H21A 0.8600 . ?
N21 H21B 0.8600 . ?
N31 C31 1.305(3) . ?
N31 H31A 0.8600 . ?
N31 H31B 0.8600 . ?
N41 C41 1.314(3) . ?
N41 H41A 0.8600 . ?
N41 H41B 0.8600 . ?
C1 C2 1.516(3) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.518(3) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C6 1.524(3) . ?
C5 H5B 0.9700 . ?
C5 H5C 0.9700 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.519(3) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C10 C11 1.506(3) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C20 C21 1.513(3) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C30 C31 1.513(3) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C40 C41 1.513(3) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
N10 O12 1.245(2) . ?
N10 O11 1.252(2) . ?
N10 O13 1.260(2) . ?
N20 O23 1.232(3) . ?
N20 O21 1.237(3) . ?
N20 O22 1.248(3) . ?
N30 O32B 1.030(11) . ?
N30 O33A 1.213(3) . ?
N30 O31A 1.261(3) . ?
N30 O32A 1.283(3) . ?
N30 O33B 1.345(7) . ?
N30 O31B 1.394(9) . ?
O1W H1W1 0.844(18) . ?
O1W H1W2 0.839(18) . ?
O2W H2W1 0.836(18) . ?
O2W H2W2 0.860(18) . ?
O3W H3W1 0.870(18) . ?
O3W H3W2 0.875(18) . ?
