#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:36:34 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179853 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/49/7014942.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_7014942
loop_
_publ_author_name
'Chen, Zhen-Feng'
'Song, Xiao-Yan'
'Peng, Yan'
'Hong, Xue'
'Liu, Yan-Cheng'
'Liang, Hong'
_publ_section_title
;
 High cytotoxicity of dihalo-substituted 8-quinolinolato-lanthanides.
;
_journal_issue                   8
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1684
_journal_page_last               1692
_journal_paper_doi               10.1039/c0dt01310b
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety
'C27 H16 Br6 Gd N3 O5, C2 H6 O, 1/3(C2 H6 O), 1/3(H2 O)'
_chemical_formula_sum            'C29.67 H24.67 Br6 Gd N3 O6.67'
_chemical_formula_weight         1166.57
_chemical_name_systematic
;
?
;
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_Int_Tables_number      148
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            18
_cell_length_a                   22.246(2)
_cell_length_b                   22.246(2)
_cell_length_c                   37.488(6)
_cell_measurement_reflns_used    23639
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     16067(3)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_detector_area_resol_mean 14.63
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Rigaku Saturn CCD'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0651
_diffrn_reflns_av_sigmaI/netI    0.0919
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            15731
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         3.00
_exptl_absorpt_coefficient_mu    8.619
_exptl_absorpt_correction_T_max  0.315
_exptl_absorpt_correction_T_min  0.183
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    2.170
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             9918
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.938
_refine_diff_density_min         -1.065
_refine_diff_density_rms         0.161
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.120
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     431
_refine_ls_number_reflns         6586
_refine_ls_number_restraints     11
_refine_ls_restrained_S_all      1.120
_refine_ls_R_factor_all          0.1260
_refine_ls_R_factor_gt           0.0801
_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)+(0.0771P)²+66.6823P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1710
_refine_ls_wR_factor_ref         0.1958
_reflns_number_gt                4320
_reflns_number_total             6586
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0DT01310B.TXT
_cod_data_source_block           Gd
_cod_original_cell_volume        16066(3)
_cod_original_sg_symbol_H-M      'R -3:H'
_cod_database_code               7014942
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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 0.46298(3) 0.49071(3) 0.428623(18) 0.0476(2) Uani 1 1 d . . .
Br1 Br 0.30639(9) 0.40410(8) 0.55039(5) 0.0732(5) Uani 1 1 d . . .
Br2 Br 0.20677(12) 0.13377(9) 0.49965(7) 0.1159(8) Uani 1 1 d . . .
Br3 Br 0.52438(8) 0.70593(8) 0.51787(4) 0.0698(4) Uani 1 1 d . . .
Br4 Br 0.68704(9) 0.88112(8) 0.40652(6) 0.0899(6) Uani 1 1 d . . .
Br5 Br 0.39394(7) 0.44943(8) 0.28721(4) 0.0648(4) Uani 1 1 d . . .
Br6 Br 0.20967(9) 0.54496(9) 0.31921(6) 0.0891(6) Uani 1 1 d . . .
O1 O 0.3889(4) 0.4437(4) 0.4788(2) 0.050(2) Uani 1 1 d . . .
O2 O 0.5039(4) 0.5903(4) 0.4640(2) 0.051(2) Uani 1 1 d . . .
O3 O 0.4244(4) 0.4709(4) 0.3688(2) 0.050(2) Uani 1 1 d . . .
O4 O 0.5327(5) 0.4668(5) 0.4702(3) 0.053(2) Uani 1 1 d D . .
H4A H 0.558(5) 0.500(4) 0.483(3) 0.04(4) Uiso 1 1 d D . .
H4B H 0.506(5) 0.433(4) 0.482(3) 0.06(4) Uiso 1 1 d D . .
O5 O 0.5383(6) 0.4593(6) 0.3983(3) 0.069(3) Uani 1 1 d D . .
H5A H 0.532(8) 0.454(8) 0.3767(8) 0.083 Uiso 1 1 d D . .
H5B H 0.564(6) 0.443(7) 0.399(5) 0.083 Uiso 1 1 d D . .
N1 N 0.3836(5) 0.3585(5) 0.4276(3) 0.051(3) Uani 1 1 d . . .
N2 N 0.5478(5) 0.6064(5) 0.3964(3) 0.054(3) Uani 1 1 d . . .
N3 N 0.3677(5) 0.5180(5) 0.4163(3) 0.052(3) Uani 1 1 d . . .
C1 C 0.3473(6) 0.3763(6) 0.4836(4) 0.049(3) Uani 1 1 d . . .
C2 C 0.3052(7) 0.3468(6) 0.5124(4) 0.061(4) Uani 1 1 d . . .
C3 C 0.2649(7) 0.2756(7) 0.5165(4) 0.064(4) Uani 1 1 d . . .
H3 H 0.2379 0.2582 0.5372 0.076 Uiso 1 1 calc R . .
C4 C 0.2629(8) 0.2312(7) 0.4924(5) 0.067(4) Uani 1 1 d . . .
C5 C 0.2996(7) 0.2559(6) 0.4599(4) 0.061(4) Uani 1 1 d . . .
C6 C 0.3006(9) 0.2154(9) 0.4316(5) 0.078(5) Uani 1 1 d . . .
H6 H 0.2739 0.1667 0.4328 0.093 Uiso 1 1 calc R . .
C7 C 0.3391(10) 0.2456(8) 0.4031(5) 0.088(5) Uani 1 1 d . . .
H7 H 0.3381 0.2179 0.3840 0.106 Uiso 1 1 calc R . .
C8 C 0.3819(8) 0.3189(7) 0.4007(5) 0.067(4) Uani 1 1 d . . .
H8 H 0.4088 0.3391 0.3802 0.081 Uiso 1 1 calc R . .
C9 C 0.3430(7) 0.3286(6) 0.4567(4) 0.056(3) Uani 1 1 d . . .
C10 C 0.5441(6) 0.6549(7) 0.4522(4) 0.053(3) Uani 1 1 d . . .
C11 C 0.5615(7) 0.7144(7) 0.4725(4) 0.059(4) Uani 1 1 d . . .
C12 C 0.6047(7) 0.7804(7) 0.4581(5) 0.067(4) Uani 1 1 d . . .
H12 H 0.6167 0.8195 0.4723 0.080 Uiso 1 1 calc R . .
C13 C 0.6297(7) 0.7898(6) 0.4243(4) 0.056(3) Uani 1 1 d . . .
C14 C 0.6123(7) 0.7329(6) 0.4021(4) 0.053(3) Uani 1 1 d . . .
C15 C 0.6323(7) 0.7341(8) 0.3663(5) 0.069(4) Uani 1 1 d . . .
H15 H 0.6614 0.7774 0.3556 0.083 Uiso 1 1 calc R . .
C16 C 0.6122(8) 0.6777(8) 0.3474(5) 0.077(5) Uani 1 1 d . . .
H16 H 0.6267 0.6806 0.3236 0.093 Uiso 1 1 calc R . .
C17 C 0.5679(7) 0.6116(8) 0.3635(4) 0.063(4) Uani 1 1 d . . .
H17 H 0.5530 0.5711 0.3500 0.075 Uiso 1 1 calc R . .
C18 C 0.5692(6) 0.6647(7) 0.4163(4) 0.053(3) Uani 1 1 d . . .
C19 C 0.3772(6) 0.4855(6) 0.3570(4) 0.047(3) Uani 1 1 d . . .
C20 C 0.3550(6) 0.4802(6) 0.3231(4) 0.052(3) Uani 1 1 d . . .
C21 C 0.3027(6) 0.4956(6) 0.3118(4) 0.054(3) Uani 1 1 d . . .
H21 H 0.2878 0.4889 0.2879 0.065 Uiso 1 1 calc R . .
C22 C 0.2754(6) 0.5196(6) 0.3356(4) 0.055(4) Uani 1 1 d . . .
C23 C 0.2941(6) 0.5286(6) 0.3727(4) 0.049(3) Uani 1 1 d . . .
C24 C 0.2689(6) 0.5537(6) 0.3991(5) 0.055(4) Uani 1 1 d . . .
H24 H 0.2356 0.5663 0.3933 0.067 Uiso 1 1 calc R . .
C25 C 0.2913(7) 0.5603(7) 0.4325(5) 0.066(4) Uani 1 1 d . . .
H25 H 0.2739 0.5774 0.4503 0.079 Uiso 1 1 calc R . .
C26 C 0.3421(7) 0.5412(6) 0.4410(4) 0.059(4) Uani 1 1 d . . .
H26 H 0.3576 0.5453 0.4646 0.071 Uiso 1 1 calc R . .
C27 C 0.3451(6) 0.5108(6) 0.3825(4) 0.049(3) Uani 1 1 d . . .
O6 O 0.5134(12) 0.4260(11) 0.3272(7) 0.192(8) Uiso 1 1 d D . .
O7 O 0.386(3) 0.786(2) 0.5765(14) 0.049(9) Uiso 0.17 1 d PD . .
O7' O 0.424(2) 0.8024(19) 0.5617(15) 0.049(9) Uiso 0.17 1 d PD . .
O8 O 0.348(8) 0.631(7) 0.228(3) 0.14(4) Uiso 0.17 1 d P . .
O8' O 0.306(6) 0.634(4) 0.233(3) 0.10(3) Uiso 0.17 1 d P . .
C28 C 0.497(4) 0.368(3) 0.3037(18) 0.222(17) Uiso 0.50 1 d PD A 1
C28' C 0.5877(18) 0.451(4) 0.320(2) 0.222(17) Uiso 0.50 1 d PD A 2
C29 C 0.565(4) 0.382(4) 0.288(2) 0.222(17) Uiso 0.50 1 d PD A 1
C29' C 0.607(4) 0.420(4) 0.289(2) 0.222(17) Uiso 0.50 1 d PD A 2
C30 C 0.383(3) 0.730(2) 0.555(2) 0.159(15) Uiso 0.33 1 d PD . .
C31 C 0.3333 0.6667 0.5346(14) 0.159(15) Uiso 1 3 d SD . .
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'
Br Br -0.2901 2.4595 '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 Gd1 O3 130.4(3) . . ?
O2 Gd1 O1 79.8(3) . . ?
O3 Gd1 O1 124.3(3) . . ?
O2 Gd1 O5 123.1(3) . . ?
O3 Gd1 O5 74.8(3) . . ?
O1 Gd1 O5 132.8(3) . . ?
O2 Gd1 O4 81.7(3) . . ?
O3 Gd1 O4 141.1(3) . . ?
O1 Gd1 O4 77.0(3) . . ?
O5 Gd1 O4 68.1(3) . . ?
O2 Gd1 N3 81.5(3) . . ?
O3 Gd1 N3 66.4(3) . . ?
O1 Gd1 N3 76.6(3) . . ?
O5 Gd1 N3 141.0(4) . . ?
O4 Gd1 N3 150.7(3) . . ?
O2 Gd1 N1 144.3(3) . . ?
O3 Gd1 N1 78.1(3) . . ?
O1 Gd1 N1 65.0(3) . . ?
O5 Gd1 N1 80.8(4) . . ?
O4 Gd1 N1 84.7(3) . . ?
N3 Gd1 N1 95.3(3) . . ?
O2 Gd1 N2 65.3(3) . . ?
O3 Gd1 N2 76.1(3) . . ?
O1 Gd1 N2 143.5(3) . . ?
O5 Gd1 N2 78.5(4) . . ?
O4 Gd1 N2 106.6(3) . . ?
N3 Gd1 N2 87.6(3) . . ?
N1 Gd1 N2 150.4(4) . . ?
C1 O1 Gd1 123.1(8) . . ?
C10 O2 Gd1 124.4(8) . . ?
C19 O3 Gd1 122.0(7) . . ?
Gd1 O4 H4A 113(8) . . ?
Gd1 O4 H4B 107(9) . . ?
H4A O4 H4B 111(10) . . ?
Gd1 O5 H5A 114(10) . . ?
Gd1 O5 H5B 148(10) . . ?
H5A O5 H5B 96(10) . . ?
C8 N1 C9 119.6(12) . . ?
C8 N1 Gd1 123.2(10) . . ?
C9 N1 Gd1 117.2(8) . . ?
C17 N2 C18 119.6(12) . . ?
C17 N2 Gd1 125.2(10) . . ?
C18 N2 Gd1 115.1(9) . . ?
C26 N3 C27 119.9(12) . . ?
C26 N3 Gd1 123.1(10) . . ?
C27 N3 Gd1 117.0(8) . . ?
O1 C1 C2 125.2(13) . . ?
O1 C1 C9 119.5(12) . . ?
C2 C1 C9 115.2(12) . . ?
C1 C2 C3 122.4(14) . . ?
C1 C2 Br1 119.6(10) . . ?
C3 C2 Br1 117.9(12) . . ?
C4 C3 C2 122.6(15) . . ?
C4 C3 H3 118.7 . . ?
C2 C3 H3 118.7 . . ?
C3 C4 C5 120.0(13) . . ?
C3 C4 Br2 120.7(12) . . ?
C5 C4 Br2 119.2(11) . . ?
C6 C5 C4 126.4(13) . . ?
C6 C5 C9 116.7(15) . . ?
C4 C5 C9 116.7(14) . . ?
C7 C6 C5 119.9(15) . . ?
C7 C6 H6 120.0 . . ?
C5 C6 H6 120.0 . . ?
C6 C7 C8 121.8(17) . . ?
C6 C7 H7 119.1 . . ?
C8 C7 H7 119.1 . . ?
N1 C8 C7 119.6(15) . . ?
N1 C8 H8 120.2 . . ?
C7 C8 H8 120.2 . . ?
N1 C9 C5 122.3(13) . . ?
N1 C9 C1 115.0(11) . . ?
C5 C9 C1 122.7(14) . . ?
O2 C10 C11 123.8(13) . . ?
O2 C10 C18 118.6(12) . . ?
C11 C10 C18 117.5(12) . . ?
C12 C11 C10 120.1(15) . . ?
C12 C11 Br3 119.7(11) . . ?
C10 C11 Br3 120.1(10) . . ?
C13 C12 C11 122.4(14) . . ?
C13 C12 H12 118.8 . . ?
C11 C12 H12 118.8 . . ?
C12 C13 C14 120.6(13) . . ?
C12 C13 Br4 119.8(11) . . ?
C14 C13 Br4 119.6(12) . . ?
C13 C14 C15 127.4(13) . . ?
C13 C14 C18 118.3(13) . . ?
C15 C14 C18 114.3(13) . . ?
C16 C15 C14 123.0(15) . . ?
C16 C15 H15 118.5 . . ?
C14 C15 H15 118.5 . . ?
C15 C16 C17 118.9(16) . . ?
C15 C16 H16 120.5 . . ?
C17 C16 H16 120.5 . . ?
N2 C17 C16 121.6(14) . . ?
N2 C17 H17 119.2 . . ?
C16 C17 H17 119.2 . . ?
N2 C18 C14 122.5(13) . . ?
N2 C18 C10 116.4(12) . . ?
C14 C18 C10 121.0(13) . . ?
O3 C19 C20 126.5(12) . . ?
O3 C19 C27 118.5(12) . . ?
C20 C19 C27 114.9(12) . . ?
C19 C20 C21 124.4(12) . . ?
C19 C20 Br5 119.0(10) . . ?
C21 C20 Br5 116.6(10) . . ?
C22 C21 C20 119.0(13) . . ?
C22 C21 H21 120.5 . . ?
C20 C21 H21 120.5 . . ?
C21 C22 C23 123.2(12) . . ?
C21 C22 Br6 118.2(12) . . ?
C23 C22 Br6 118.6(10) . . ?
C24 C23 C27 117.8(14) . . ?
C24 C23 C22 126.9(13) . . ?
C27 C23 C22 115.2(11) . . ?
C25 C24 C23 120.9(13) . . ?
C25 C24 H24 119.6 . . ?
C23 C24 H24 119.6 . . ?
C24 C25 C26 119.1(14) . . ?
C24 C25 H25 120.5 . . ?
C26 C25 H25 120.5 . . ?
N3 C26 C25 121.5(15) . . ?
N3 C26 H26 119.3 . . ?
C25 C26 H26 119.3 . . ?
N3 C27 C23 120.9(11) . . ?
N3 C27 C19 115.9(11) . . ?
C23 C27 C19 123.2(13) . . ?
C28 O6 C28' 88(4) . . ?
O7' O7 C30 70(2) . . ?
O7 O7' C30 73(2) . . ?
O8' O8 O8' 80(10) 2_665 . ?
O8' O8 O8 73(9) 2_665 3_565 ?
O8' O8 O8 71(7) . 2_665 ?
O8 O8 O8 60.00(4) 3_565 2_665 ?
O8 O8' O8' 114(10) 3_565 2_665 ?
O8 O8' O8' 56(10) 3_565 3_565 ?
O8 O8' O8' 102(9) . 3_565 ?
O8' O8' O8' 60.00(4) 2_665 3_565 ?
O8 O8' O8 79(9) 3_565 2_665 ?
O8 O8' O8 76(8) . 2_665 ?
O6 C28 C29 106(5) . . ?
O6 C28' C29' 119(6) . . ?
O7' C30 C31 155(6) . . ?
O7 C30 C31 143(6) . . ?
C30 C31 C30 95(5) 2_665 . ?
C30 C31 C30 95(5) 2_665 3_565 ?
C30 C31 C30 95(5) . 3_565 ?
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 O2 2.342(8) . ?
Gd1 O3 2.364(9) . ?
Gd1 O1 2.371(9) . ?
Gd1 O5 2.399(10) . ?
Gd1 O4 2.437(10) . ?
Gd1 N3 2.522(10) . ?
Gd1 N1 2.565(10) . ?
Gd1 N2 2.605(11) . ?
Br1 C2 1.904(15) . ?
Br2 C4 1.905(13) . ?
Br3 C11 1.861(16) . ?
Br4 C13 1.898(13) . ?
Br5 C20 1.904(12) . ?
Br6 C22 1.914(12) . ?
O1 C1 1.324(14) . ?
O2 C10 1.332(15) . ?
O3 C19 1.320(14) . ?
O4 H4A 0.82(10) . ?
O4 H4B 0.82(9) . ?
O5 H5A 0.82(3) . ?
O5 H5B 0.82(15) . ?
N1 C8 1.326(17) . ?
N1 C9 1.358(17) . ?
N2 C17 1.296(17) . ?
N2 C18 1.360(16) . ?
N3 C26 1.320(16) . ?
N3 C27 1.343(17) . ?
C1 C2 1.362(19) . ?
C1 C9 1.431(19) . ?
C2 C3 1.383(18) . ?
C3 C4 1.32(2) . ?
C3 H3 0.9400 . ?
C4 C5 1.41(2) . ?
C5 C6 1.40(2) . ?
C5 C9 1.415(17) . ?
C6 C7 1.32(2) . ?
C6 H6 0.9400 . ?
C7 C8 1.42(2) . ?
C7 H7 0.9400 . ?
C8 H8 0.9400 . ?
C10 C11 1.402(18) . ?
C10 C18 1.432(18) . ?
C11 C12 1.400(19) . ?
C12 C13 1.36(2) . ?
C12 H12 0.9400 . ?
C13 C14 1.398(19) . ?
C14 C15 1.41(2) . ?
C14 C18 1.432(17) . ?
C15 C16 1.31(2) . ?
C15 H15 0.9400 . ?
C16 C17 1.432(19) . ?
C16 H16 0.9400 . ?
C17 H17 0.9400 . ?
C19 C20 1.347(18) . ?
C19 C27 1.462(17) . ?
C20 C21 1.432(17) . ?
C21 C22 1.330(19) . ?
C21 H21 0.9400 . ?
C22 C23 1.44(2) . ?
C23 C24 1.386(18) . ?
C23 C27 1.424(17) . ?
C24 C25 1.33(2) . ?
C24 H24 0.9400 . ?
C25 C26 1.428(19) . ?
C25 H25 0.9400 . ?
C26 H26 0.9400 . ?
O6 C28 1.45(2) . ?
O6 C28' 1.48(2) . ?
O7 O7' 0.91(6) . ?
O7 C30 1.45(2) . ?
O7' C30 1.42(2) . ?
O8 O8' 0.83(12) 2_665 ?
O8 O8' 0.98(11) . ?
O8 O8' 1.68(9) 3_565 ?
O8 O8 1.73(19) 3_565 ?
O8 O8 1.73(19) 2_665 ?
O8' O8 0.83(12) 3_565 ?
O8' O8' 1.17(11) 2_665 ?
O8' O8' 1.17(11) 3_565 ?
O8' O8 1.68(9) 2_665 ?
C28 C29 1.50(2) . ?
C28' C29' 1.52(2) . ?
C30 C31 1.496(19) . ?
C31 C30 1.496(19) 2_665 ?
C31 C30 1.496(19) 3_565 ?
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
O2 Gd1 O1 C1 -170.1(9) . . . . ?
O3 Gd1 O1 C1 57.6(9) . . . . ?
O5 Gd1 O1 C1 -43.9(10) . . . . ?
O4 Gd1 O1 C1 -86.4(9) . . . . ?
N3 Gd1 O1 C1 106.3(9) . . . . ?
N1 Gd1 O1 C1 3.8(8) . . . . ?
N2 Gd1 O1 C1 173.2(8) . . . . ?
O3 Gd1 O2 C10 -38.0(10) . . . . ?
O1 Gd1 O2 C10 -164.7(9) . . . . ?
O5 Gd1 O2 C10 60.3(10) . . . . ?
O4 Gd1 O2 C10 117.1(9) . . . . ?
N3 Gd1 O2 C10 -86.9(9) . . . . ?
N1 Gd1 O2 C10 -174.2(8) . . . . ?
N2 Gd1 O2 C10 4.4(8) . . . . ?
O2 Gd1 O3 C19 -51.0(9) . . . . ?
O1 Gd1 O3 C19 56.3(9) . . . . ?
O5 Gd1 O3 C19 -171.8(9) . . . . ?
O4 Gd1 O3 C19 170.4(8) . . . . ?
N3 Gd1 O3 C19 3.3(8) . . . . ?
N1 Gd1 O3 C19 104.6(8) . . . . ?
N2 Gd1 O3 C19 -90.2(8) . . . . ?
O2 Gd1 N1 C8 -171.7(9) . . . . ?
O3 Gd1 N1 C8 40.9(10) . . . . ?
O1 Gd1 N1 C8 178.0(11) . . . . ?
O5 Gd1 N1 C8 -35.4(10) . . . . ?
O4 Gd1 N1 C8 -104.0(10) . . . . ?
N3 Gd1 N1 C8 105.4(10) . . . . ?
N2 Gd1 N1 C8 10.8(14) . . . . ?
O2 Gd1 N1 C9 6.5(12) . . . . ?
O3 Gd1 N1 C9 -140.8(9) . . . . ?
O1 Gd1 N1 C9 -3.7(8) . . . . ?
O5 Gd1 N1 C9 142.9(9) . . . . ?
O4 Gd1 N1 C9 74.3(9) . . . . ?
N3 Gd1 N1 C9 -76.3(9) . . . . ?
N2 Gd1 N1 C9 -170.9(8) . . . . ?
O2 Gd1 N2 C17 179.7(12) . . . . ?
O3 Gd1 N2 C17 -32.2(11) . . . . ?
O1 Gd1 N2 C17 -162.1(9) . . . . ?
O5 Gd1 N2 C17 44.7(11) . . . . ?
O4 Gd1 N2 C17 107.4(11) . . . . ?
N3 Gd1 N2 C17 -98.5(11) . . . . ?
N1 Gd1 N2 C17 -1.9(15) . . . . ?
O2 Gd1 N2 C18 -3.0(8) . . . . ?
O3 Gd1 N2 C18 145.0(9) . . . . ?
O1 Gd1 N2 C18 15.1(11) . . . . ?
O5 Gd1 N2 C18 -138.0(9) . . . . ?
O4 Gd1 N2 C18 -75.3(9) . . . . ?
N3 Gd1 N2 C18 78.7(8) . . . . ?
N1 Gd1 N2 C18 175.3(8) . . . . ?
O2 Gd1 N3 C26 -38.6(9) . . . . ?
O3 Gd1 N3 C26 -179.8(10) . . . . ?
O1 Gd1 N3 C26 42.9(9) . . . . ?
O5 Gd1 N3 C26 -172.4(9) . . . . ?
O4 Gd1 N3 C26 16.9(13) . . . . ?
N1 Gd1 N3 C26 105.6(9) . . . . ?
N2 Gd1 N3 C26 -103.9(10) . . . . ?
O2 Gd1 N3 C27 138.4(9) . . . . ?
O3 Gd1 N3 C27 -2.8(8) . . . . ?
O1 Gd1 N3 C27 -140.1(9) . . . . ?
O5 Gd1 N3 C27 4.6(11) . . . . ?
O4 Gd1 N3 C27 -166.1(8) . . . . ?
N1 Gd1 N3 C27 -77.3(9) . . . . ?
N2 Gd1 N3 C27 73.1(9) . . . . ?
Gd1 O1 C1 C2 178.2(10) . . . . ?
Gd1 O1 C1 C9 -3.7(15) . . . . ?
O1 C1 C2 C3 -177.4(12) . . . . ?
C9 C1 C2 C3 4(2) . . . . ?
O1 C1 C2 Br1 -2.5(19) . . . . ?
C9 C1 C2 Br1 179.4(9) . . . . ?
C1 C2 C3 C4 -2(2) . . . . ?
Br1 C2 C3 C4 -177.0(12) . . . . ?
C2 C3 C4 C5 -4(2) . . . . ?
C2 C3 C4 Br2 179.6(11) . . . . ?
C3 C4 C5 C6 -177.9(15) . . . . ?
Br2 C4 C5 C6 -1(2) . . . . ?
C3 C4 C5 C9 6(2) . . . . ?
Br2 C4 C5 C9 -177.0(10) . . . . ?
C4 C5 C6 C7 -178.0(16) . . . . ?
C9 C5 C6 C7 -2(2) . . . . ?
C5 C6 C7 C8 2(3) . . . . ?
C9 N1 C8 C7 -2(2) . . . . ?
Gd1 N1 C8 C7 176.6(11) . . . . ?
C6 C7 C8 N1 0(3) . . . . ?
C8 N1 C9 C5 1(2) . . . . ?
Gd1 N1 C9 C5 -177.0(10) . . . . ?
C8 N1 C9 C1 -178.2(12) . . . . ?
Gd1 N1 C9 C1 3.5(14) . . . . ?
C6 C5 C9 N1 1(2) . . . . ?
C4 C5 C9 N1 176.7(13) . . . . ?
C6 C5 C9 C1 -179.9(13) . . . . ?
C4 C5 C9 C1 -4(2) . . . . ?
O1 C1 C9 N1 -0.2(17) . . . . ?
C2 C1 C9 N1 178.1(12) . . . . ?
O1 C1 C9 C5 -179.7(12) . . . . ?
C2 C1 C9 C5 -1.5(19) . . . . ?
Gd1 O2 C10 C11 172.2(9) . . . . ?
Gd1 O2 C10 C18 -5.4(15) . . . . ?
O2 C10 C11 C12 179.4(12) . . . . ?
C18 C10 C11 C12 -2.9(19) . . . . ?
O2 C10 C11 Br3 -3.2(18) . . . . ?
C18 C10 C11 Br3 174.4(9) . . . . ?
C10 C11 C12 C13 2(2) . . . . ?
Br3 C11 C12 C13 -175.8(11) . . . . ?
C11 C12 C13 C14 1(2) . . . . ?
C11 C12 C13 Br4 179.2(10) . . . . ?
C12 C13 C14 C15 178.0(14) . . . . ?
Br4 C13 C14 C15 -0.3(19) . . . . ?
C12 C13 C14 C18 -1.8(19) . . . . ?
Br4 C13 C14 C18 179.9(9) . . . . ?
C13 C14 C15 C16 -178.7(14) . . . . ?
C18 C14 C15 C16 1(2) . . . . ?
C14 C15 C16 C17 0(2) . . . . ?
C18 N2 C17 C16 0(2) . . . . ?
Gd1 N2 C17 C16 177.0(10) . . . . ?
C15 C16 C17 N2 -1(2) . . . . ?
C17 N2 C18 C14 1.4(19) . . . . ?
Gd1 N2 C18 C14 -176.0(9) . . . . ?
C17 N2 C18 C10 179.2(12) . . . . ?
Gd1 N2 C18 C10 1.7(14) . . . . ?
C13 C14 C18 N2 178.0(11) . . . . ?
C15 C14 C18 N2 -1.8(18) . . . . ?
C13 C14 C18 C10 0.3(19) . . . . ?
C15 C14 C18 C10 -179.5(12) . . . . ?
O2 C10 C18 N2 1.9(17) . . . . ?
C11 C10 C18 N2 -175.8(11) . . . . ?
O2 C10 C18 C14 179.8(11) . . . . ?
C11 C10 C18 C14 2.0(18) . . . . ?
Gd1 O3 C19 C20 175.6(10) . . . . ?
Gd1 O3 C19 C27 -3.6(14) . . . . ?
O3 C19 C20 C21 178.9(11) . . . . ?
C27 C19 C20 C21 -1.8(18) . . . . ?
O3 C19 C20 Br5 -0.4(17) . . . . ?
C27 C19 C20 Br5 178.9(8) . . . . ?
C19 C20 C21 C22 3.0(19) . . . . ?
Br5 C20 C21 C22 -177.7(10) . . . . ?
C20 C21 C22 C23 -2.4(19) . . . . ?
C20 C21 C22 Br6 176.4(9) . . . . ?
C21 C22 C23 C24 179.3(12) . . . . ?
Br6 C22 C23 C24 0.6(18) . . . . ?
C21 C22 C23 C27 0.8(18) . . . . ?
Br6 C22 C23 C27 -177.9(8) . . . . ?
C27 C23 C24 C25 -0.6(18) . . . . ?
C22 C23 C24 C25 -179.1(13) . . . . ?
C23 C24 C25 C26 0.1(19) . . . . ?
C27 N3 C26 C25 -1.1(18) . . . . ?
Gd1 N3 C26 C25 175.9(9) . . . . ?
C24 C25 C26 N3 0.8(19) . . . . ?
C26 N3 C27 C23 0.5(17) . . . . ?
Gd1 N3 C27 C23 -176.6(8) . . . . ?
C26 N3 C27 C19 179.3(11) . . . . ?
Gd1 N3 C27 C19 2.1(13) . . . . ?
C24 C23 C27 N3 0.3(17) . . . . ?
C22 C23 C27 N3 179.0(11) . . . . ?
C24 C23 C27 C19 -178.3(11) . . . . ?
C22 C23 C27 C19 0.3(17) . . . . ?
O3 C19 C27 N3 0.8(16) . . . . ?
C20 C19 C27 N3 -178.6(11) . . . . ?
O3 C19 C27 C23 179.5(10) . . . . ?
C20 C19 C27 C23 0.2(17) . . . . ?
O8' O8 O8' O8' -16(14) 3_565 . . 2_665 ?
O8 O8 O8' O8' -17(15) 2_665 . . 2_665 ?
O8' O8 O8' O8' 16(14) 2_665 . . 3_565 ?
O8 O8 O8' O8' -2(2) 2_665 . . 3_565 ?
O8' O8 O8' O8 17(15) 2_665 . . 2_665 ?
O8' O8 O8' O8 2(2) 3_565 . . 2_665 ?
C28' O6 C28 C29 -6(7) . . . . ?
C28 O6 C28' C29' 15(8) . . . . ?
O7 O7' C30 C31 106(15) . . . . ?
O7' O7 C30 C31 -138(11) . . . . ?
O7' C30 C31 C30 -99(17) . . . 2_665 ?
O7 C30 C31 C30 -27(13) . . . 2_665 ?
O7' C30 C31 C30 165(14) . . . 3_565 ?
O7 C30 C31 C30 -123(7) . . . 3_565 ?
