#------------------------------------------------------------------------------
#$Date: 2019-11-17 13:44:11 +0200 (Sun, 17 Nov 2019) $
#$Revision: 230242 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/70/7057030.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_7057030
loop_
_publ_author_name
'Chu, Xiao-Ya'
'Zhang, Hong-Xia'
'Chang, Yi-Xin'
'Nie, Yao-Yao'
'Cui, Jian-Zhong'
'Gao, Hong-Ling'
_publ_section_title
;
 A series of Ln2 complexes based on an 8-hydroxyquinoline derivative: slow
 magnetization relaxation and photo-luminescence properties
;
_journal_issue                   8
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              5688
_journal_paper_doi               10.1039/C7NJ04942K
_journal_volume                  42
_journal_year                    2018
_chemical_formula_moiety         'C52 H24 Br2 F24 Gd2 N4 O10'
_chemical_formula_sum            'C52 H24 Br2 F24 Gd2 N4 O10'
_chemical_formula_weight         1795.07
_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'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2018-01-30
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_audit_update_record
;
2018-01-31 deposited with the CCDC.
2018-02-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.52(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.394(2)
_cell_length_b                   19.462(4)
_cell_length_c                   13.087(3)
_cell_measurement_reflns_used    8265
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.9344
_cell_measurement_theta_min      1.7956
_cell_volume                     2888.6(10)
_computing_cell_refinement       crystalclear
_computing_data_collection       crystalclear
_computing_data_reduction        crystalclear
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      113.15
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0493
_diffrn_reflns_av_unetI/netI     0.0369
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            33252
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.953
_diffrn_reflns_theta_min         1.881
_exptl_absorpt_coefficient_mu    3.798
_exptl_absorpt_correction_T_max  0.6586
_exptl_absorpt_correction_T_min  0.5172
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   crystalclear
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    2.064
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1716
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.957
_refine_diff_density_min         -1.316
_refine_diff_density_rms         0.128
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     452
_refine_ls_number_reflns         6869
_refine_ls_number_restraints     78
_refine_ls_restrained_S_all      1.116
_refine_ls_R_factor_all          0.0403
_refine_ls_R_factor_gt           0.0332
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0366P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0681
_refine_ls_wR_factor_ref         0.0714
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5959
_reflns_number_total             6869
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7nj04942k2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7057026--7057032.cif.'
_cod_database_code               7057030
_shelx_shelxl_version_number     2018/1
_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_max   0.659
_shelx_estimated_absorpt_t_min   0.517
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
F7 \\sim F8 \\sim F9 \\sim F7' \\sim F8' \\sim F9': within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(Gd1) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(F7) \\sim Ueq, Uanis(F8) \\sim Ueq, Uanis(F9) \\sim Ueq, Uanis(F7') \\sim
Ueq, Uanis(F8') \\sim Ueq, Uanis(F9') \\sim Ueq: with sigma of 0.01 and sigma
for terminal atoms of 0.02
3. Others
 Sof(F7')=Sof(F8')=Sof(F9')=1-FVAR(1)
 Sof(F7)=Sof(F8)=Sof(F9)=FVAR(1)
4.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C8(H8), C13(H13), C14(H14), C15(H15), C17(H17), C18(H18), C20(H20),
 C22(H22), C23(H23), C25(H25), C26(H26)
;
_olex2_submission_special_instructions 'No special instructions were received'
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 0.45931(2) 0.09312(2) 0.46867(2) 0.01545(5) Uani 1 1 d . U . . .
Br1 Br 0.67519(3) 0.46464(2) 0.40208(3) 0.03553(10) Uani 1 1 d . . . . .
F1 F 0.7868(2) 0.25841(14) 0.48268(16) 0.0530(7) Uani 1 1 d . . . . .
F2 F 0.84942(16) 0.22752(11) 0.63411(17) 0.0394(5) Uani 1 1 d . . . . .
F3 F 0.74609(19) 0.31848(11) 0.6105(2) 0.0505(7) Uani 1 1 d . . . . .
F4 F 0.4994(2) 0.22848(13) 0.86080(16) 0.0516(7) Uani 1 1 d . . . . .
F5 F 0.3371(2) 0.20908(18) 0.7707(2) 0.0726(9) Uani 1 1 d . . . . .
F6 F 0.4313(3) 0.12665(15) 0.84721(18) 0.0640(8) Uani 1 1 d . . . . .
F7 F 0.6624(7) 0.1605(5) 0.1768(4) 0.076(3) Uani 0.650(12) 1 d . U P A 1
F8 F 0.5143(5) 0.1600(4) 0.0701(5) 0.0479(16) Uani 0.650(12) 1 d . U P A 1
F9 F 0.6215(8) 0.0725(3) 0.0810(7) 0.074(3) Uani 0.650(12) 1 d . U P A 1
F7' F 0.6882(7) 0.1144(8) 0.1657(8) 0.055(3) Uani 0.350(12) 1 d . U P A 2
F8' F 0.5496(14) 0.1789(6) 0.1135(13) 0.068(4) Uani 0.350(12) 1 d . U P A 2
F9' F 0.5682(13) 0.0826(8) 0.0499(8) 0.065(4) Uani 0.350(12) 1 d . U P A 2
F10 F 0.2885(2) -0.07755(12) 0.13382(18) 0.0475(6) Uani 1 1 d . . . . .
F11 F 0.22635(19) -0.08323(11) 0.28309(17) 0.0386(5) Uani 1 1 d . . . . .
F12 F 0.15226(17) -0.00847(12) 0.17519(16) 0.0439(6) Uani 1 1 d . . . . .
O1 O 0.46711(18) 0.12122(12) 0.64672(16) 0.0225(5) Uani 1 1 d . . . . .
O2 O 0.61942(18) 0.17047(11) 0.51364(16) 0.0199(4) Uani 1 1 d . . . . .
O3 O 0.51098(18) 0.12140(11) 0.30160(16) 0.0221(5) Uani 1 1 d . . . . .
O4 O 0.33103(18) 0.03450(12) 0.34032(16) 0.0235(5) Uani 1 1 d . . . . .
O5 O 0.39424(17) -0.01098(10) 0.54170(15) 0.0181(4) Uani 1 1 d . . . . .
N1 N 0.2577(2) 0.10260(13) 0.52117(19) 0.0183(5) Uani 1 1 d . . . . .
N2 N 0.3628(2) 0.21624(13) 0.45417(19) 0.0207(5) Uani 1 1 d . . . . .
C1 C 0.4433(3) 0.1839(2) 0.7958(3) 0.0340(9) Uani 1 1 d . . . . .
C2 C 0.5053(3) 0.17216(17) 0.6988(2) 0.0214(6) Uani 1 1 d . . . . .
C3 C 0.5934(3) 0.21802(17) 0.6767(2) 0.0228(7) Uani 1 1 d . . . . .
H3 H 0.616566 0.254175 0.723142 0.027 Uiso 1 1 calc R . . . .
C4 C 0.6473(3) 0.21051(16) 0.5866(2) 0.0202(6) Uani 1 1 d . . . . .
C5 C 0.7582(3) 0.25493(17) 0.5776(3) 0.0235(7) Uani 1 1 d . . . . .
C6 C 0.5771(3) 0.11923(18) 0.1369(3) 0.0263(7) Uani 1 1 d . . . . .
C7 C 0.5008(3) 0.09056(16) 0.2167(2) 0.0206(6) Uani 1 1 d . . . . .
C8 C 0.4269(3) 0.03641(18) 0.1867(2) 0.0251(7) Uani 1 1 d . . . . .
H8 H 0.432268 0.014661 0.122366 0.030 Uiso 1 1 calc R . . . .
C9 C 0.3442(3) 0.01379(17) 0.2513(2) 0.0236(7) Uani 1 1 d . . . . .
C10 C 0.2526(3) -0.03945(19) 0.2096(3) 0.0301(8) Uani 1 1 d . . . . .
C11 C 0.2117(3) 0.04575(16) 0.5618(2) 0.0195(6) Uani 1 1 d . . . . .
C12 C 0.2834(3) -0.01486(16) 0.5713(2) 0.0185(6) Uani 1 1 d . . . . .
C13 C 0.2370(3) -0.07288(17) 0.6122(2) 0.0227(7) Uani 1 1 d . . . . .
H13 H 0.282602 -0.113768 0.618802 0.027 Uiso 1 1 calc R . . . .
C14 C 0.1218(3) -0.07221(17) 0.6444(3) 0.0245(7) Uani 1 1 d . . . . .
H14 H 0.091800 -0.113005 0.672059 0.029 Uiso 1 1 calc R . . . .
C15 C 0.0528(3) -0.01503(17) 0.6370(2) 0.0253(7) Uani 1 1 d . . . . .
H15 H -0.023932 -0.016042 0.659609 0.030 Uiso 1 1 calc R . . . .
C16 C 0.0961(3) 0.04562(17) 0.5956(2) 0.0210(6) Uani 1 1 d . . . . .
C17 C 0.0327(3) 0.10776(18) 0.5850(3) 0.0261(7) Uani 1 1 d . . . . .
H17 H -0.045131 0.109791 0.605203 0.031 Uiso 1 1 calc R . . . .
C18 C 0.0812(3) 0.16525(17) 0.5460(2) 0.0246(7) Uani 1 1 d . . . . .
H18 H 0.038686 0.207259 0.540161 0.030 Uiso 1 1 calc R . . . .
C19 C 0.1956(3) 0.16064(17) 0.5149(2) 0.0226(7) Uani 1 1 d . . . . .
C20 C 0.2574(3) 0.22160(16) 0.4807(2) 0.0215(6) Uani 1 1 d . . . . .
H20 H 0.219294 0.265069 0.478137 0.026 Uiso 1 1 calc R . . . .
C21 C 0.4266(3) 0.27810(16) 0.4376(2) 0.0208(6) Uani 1 1 d . . . . .
C22 C 0.4273(3) 0.33243(16) 0.5063(3) 0.0252(7) Uani 1 1 d . . . . .
H22 H 0.377869 0.331072 0.560703 0.030 Uiso 1 1 calc R . . . .
C23 C 0.5002(3) 0.38894(17) 0.4959(3) 0.0268(7) Uani 1 1 d . . . . .
H23 H 0.502141 0.425826 0.543550 0.032 Uiso 1 1 calc R . . . .
C24 C 0.5698(3) 0.39037(16) 0.4145(3) 0.0249(7) Uani 1 1 d . . . . .
C25 C 0.5676(3) 0.33736(17) 0.3442(2) 0.0263(7) Uani 1 1 d . . . . .
H25 H 0.614203 0.339811 0.287831 0.032 Uiso 1 1 calc R . . . .
C26 C 0.4968(3) 0.28045(17) 0.3565(2) 0.0246(7) Uani 1 1 d . . . . .
H26 H 0.496296 0.243192 0.309523 0.030 Uiso 1 1 calc R . . . .
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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
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'
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
O1 Gd1 Gd1 91.28(6) . 3_656
O1 Gd1 O2 70.13(7) . .
O1 Gd1 O4 138.88(7) . .
O1 Gd1 O5 77.73(7) . .
O1 Gd1 N1 70.07(8) . .
O1 Gd1 N2 80.68(8) . .
O2 Gd1 Gd1 112.41(5) . 3_656
O2 Gd1 O4 150.13(7) . .
O2 Gd1 N1 126.32(8) . .
O2 Gd1 N2 75.45(7) . .
O3 Gd1 Gd1 109.92(5) . 3_656
O3 Gd1 O1 148.60(8) . .
O3 Gd1 O2 80.25(7) . .
O3 Gd1 O4 69.88(7) . .
O3 Gd1 O5 132.59(7) . .
O3 Gd1 N1 123.86(8) . .
O3 Gd1 N2 82.07(8) . .
O4 Gd1 Gd1 79.52(6) . 3_656
O4 Gd1 N1 73.17(8) . .
O4 Gd1 N2 99.19(8) . .
O5 Gd1 Gd1 36.60(5) 3_656 3_656
O5 Gd1 Gd1 35.47(5) . 3_656
O5 Gd1 O1 104.78(8) 3_656 .
O5 Gd1 O2 133.90(7) . .
O5 Gd1 O2 84.98(7) 3_656 .
O5 Gd1 O3 82.14(7) 3_656 .
O5 Gd1 O4 71.69(7) . .
O5 Gd1 O4 91.40(7) 3_656 .
O5 Gd1 O5 72.07(8) 3_656 .
O5 Gd1 N1 67.59(7) . .
O5 Gd1 N1 139.52(8) 3_656 .
O5 Gd1 N2 156.63(7) 3_656 .
O5 Gd1 N2 131.05(7) . .
N1 Gd1 Gd1 103.00(6) . 3_656
N1 Gd1 N2 63.83(8) . .
N2 Gd1 Gd1 166.26(6) . 3_656
C2 O1 Gd1 133.5(2) . .
C4 O2 Gd1 135.35(19) . .
C7 O3 Gd1 133.6(2) . .
C9 O4 Gd1 133.0(2) . .
Gd1 O5 Gd1 107.93(8) 3_656 .
C12 O5 Gd1 119.63(17) . .
C12 O5 Gd1 132.13(18) . 3_656
C11 N1 Gd1 117.02(19) . .
C19 N1 Gd1 123.4(2) . .
C19 N1 C11 119.6(3) . .
C20 N2 Gd1 116.6(2) . .
C20 N2 C21 118.2(3) . .
C21 N2 Gd1 124.11(18) . .
F4 C1 C2 113.2(3) . .
F5 C1 F4 106.8(3) . .
F5 C1 C2 109.6(3) . .
F6 C1 F4 107.0(3) . .
F6 C1 F5 107.8(3) . .
F6 C1 C2 112.2(3) . .
O1 C2 C1 113.8(3) . .
O1 C2 C3 127.7(3) . .
C3 C2 C1 118.4(3) . .
C2 C3 H3 120.2 . .
C4 C3 C2 119.6(3) . .
C4 C3 H3 120.2 . .
O2 C4 C3 127.9(3) . .
O2 C4 C5 116.1(3) . .
C3 C4 C5 115.9(3) . .
F1 C5 F2 107.1(3) . .
F1 C5 F3 107.6(3) . .
F1 C5 C4 112.3(3) . .
F2 C5 C4 109.6(3) . .
F3 C5 F2 107.1(3) . .
F3 C5 C4 112.8(3) . .
F7 C6 F8 102.9(5) . .
F7 C6 C7 113.2(3) . .
F8 C6 C7 111.1(3) . .
F9 C6 F7 109.6(5) . .
F9 C6 F8 105.1(5) . .
F9 C6 C7 114.1(4) . .
F7' C6 F9' 101.6(7) . .
F7' C6 C7 112.4(5) . .
F8' C6 F7' 111.2(8) . .
F8' C6 F9' 107.1(8) . .
F8' C6 C7 111.4(5) . .
F9' C6 C7 112.7(6) . .
O3 C7 C6 114.8(3) . .
O3 C7 C8 128.0(3) . .
C8 C7 C6 117.1(3) . .
C7 C8 H8 120.1 . .
C7 C8 C9 119.8(3) . .
C9 C8 H8 120.1 . .
O4 C9 C8 127.5(3) . .
O4 C9 C10 114.2(3) . .
C8 C9 C10 118.3(3) . .
F10 C10 F11 106.6(3) . .
F10 C10 C9 113.2(3) . .
F11 C10 C9 111.4(3) . .
F12 C10 F10 108.4(3) . .
F12 C10 F11 106.7(3) . .
F12 C10 C9 110.3(3) . .
N1 C11 C12 117.9(3) . .
N1 C11 C16 121.7(3) . .
C16 C11 C12 120.4(3) . .
O5 C12 C11 117.8(3) . .
O5 C12 C13 124.0(3) . .
C13 C12 C11 118.2(3) . .
C12 C13 H13 119.7 . .
C12 C13 C14 120.6(3) . .
C14 C13 H13 119.7 . .
C13 C14 H14 118.9 . .
C15 C14 C13 122.1(3) . .
C15 C14 H14 118.9 . .
C14 C15 H15 120.3 . .
C14 C15 C16 119.5(3) . .
C16 C15 H15 120.3 . .
C15 C16 C11 119.2(3) . .
C15 C16 C17 124.3(3) . .
C17 C16 C11 116.5(3) . .
C16 C17 H17 119.4 . .
C18 C17 C16 121.1(3) . .
C18 C17 H17 119.4 . .
C17 C18 H18 120.8 . .
C17 C18 C19 118.4(3) . .
C19 C18 H18 120.8 . .
N1 C19 C18 122.6(3) . .
N1 C19 C20 115.8(3) . .
C18 C19 C20 121.4(3) . .
N2 C20 C19 120.2(3) . .
N2 C20 H20 119.9 . .
C19 C20 H20 119.9 . .
C22 C21 N2 120.9(3) . .
C22 C21 C26 120.1(3) . .
C26 C21 N2 118.7(3) . .
C21 C22 H22 119.8 . .
C21 C22 C23 120.3(3) . .
C23 C22 H22 119.8 . .
C22 C23 H23 120.6 . .
C24 C23 C22 118.8(3) . .
C24 C23 H23 120.6 . .
C23 C24 Br1 119.6(3) . .
C25 C24 Br1 118.9(3) . .
C25 C24 C23 121.4(3) . .
C24 C25 H25 120.3 . .
C24 C25 C26 119.4(3) . .
C26 C25 H25 120.3 . .
C21 C26 H26 120.1 . .
C25 C26 C21 119.9(3) . .
C25 C26 H26 120.1 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Gd1 Gd1 3.8109(8) 3_656
Gd1 O1 2.387(2) .
Gd1 O2 2.395(2) .
Gd1 O3 2.383(2) .
Gd1 O4 2.406(2) .
Gd1 O5 2.388(2) .
Gd1 O5 2.324(2) 3_656
Gd1 N1 2.467(3) .
Gd1 N2 2.635(3) .
Br1 C24 1.896(3) .
F1 C5 1.315(4) .
F2 C5 1.329(4) .
F3 C5 1.321(4) .
F4 C1 1.335(4) .
F5 C1 1.317(4) .
F6 C1 1.315(5) .
F7 C6 1.328(6) .
F8 C6 1.336(6) .
F9 C6 1.299(7) .
F7' C6 1.288(9) .
F8' C6 1.234(11) .
F9' C6 1.339(11) .
F10 C10 1.334(4) .
F11 C10 1.340(4) .
F12 C10 1.332(4) .
O1 C2 1.257(4) .
O2 C4 1.249(4) .
O3 C7 1.258(4) .
O4 C9 1.255(4) .
O5 C12 1.359(3) .
N1 C11 1.355(4) .
N1 C19 1.331(4) .
N2 C20 1.286(4) .
N2 C21 1.433(4) .
C1 C2 1.529(4) .
C2 C3 1.394(4) .
C3 H3 0.9500 .
C3 C4 1.389(4) .
C4 C5 1.545(4) .
C6 C7 1.528(4) .
C7 C8 1.383(4) .
C8 H8 0.9500 .
C8 C9 1.396(4) .
C9 C10 1.533(5) .
C11 C12 1.434(4) .
C11 C16 1.429(4) .
C12 C13 1.376(4) .
C13 H13 0.9500 .
C13 C14 1.416(4) .
C14 H14 0.9500 .
C14 C15 1.361(5) .
C15 H15 0.9500 .
C15 C16 1.408(4) .
C16 C17 1.409(5) .
C17 H17 0.9500 .
C17 C18 1.368(5) .
C18 H18 0.9500 .
C18 C19 1.405(4) .
C19 C20 1.471(4) .
C20 H20 0.9500 .
C21 C22 1.388(4) .
C21 C26 1.390(4) .
C22 H22 0.9500 .
C22 C23 1.392(5) .
C23 H23 0.9500 .
C23 C24 1.388(5) .
C24 C25 1.381(5) .
C25 H25 0.9500 .
C25 C26 1.389(4) .
C26 H26 0.9500 .
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
Gd1 O1 C2 C1 152.8(2) .
Gd1 O1 C2 C3 -25.9(5) .
Gd1 O2 C4 C3 7.1(5) .
Gd1 O2 C4 C5 -175.71(19) .
Gd1 O3 C7 C6 -163.40(19) .
Gd1 O3 C7 C8 19.2(5) .
Gd1 O4 C9 C8 -21.2(5) .
Gd1 O4 C9 C10 162.6(2) .
Gd1 O5 C12 C11 -175.72(19) 3_656
Gd1 O5 C12 C11 -3.0(3) .
Gd1 O5 C12 C13 5.9(4) 3_656
Gd1 O5 C12 C13 178.6(2) .
Gd1 N1 C11 C12 0.3(3) .
Gd1 N1 C11 C16 179.4(2) .
Gd1 N1 C19 C18 -179.4(2) .
Gd1 N1 C19 C20 -4.0(4) .
Gd1 N2 C20 C19 -1.3(4) .
Gd1 N2 C21 C22 -122.5(3) .
Gd1 N2 C21 C26 51.6(4) .
Br1 C24 C25 C26 175.6(2) .
F4 C1 C2 O1 167.0(3) .
F4 C1 C2 C3 -14.2(5) .
F5 C1 C2 O1 -73.9(4) .
F5 C1 C2 C3 104.9(4) .
F6 C1 C2 O1 45.7(4) .
F6 C1 C2 C3 -135.5(3) .
F7 C6 C7 O3 15.6(7) .
F7 C6 C7 C8 -166.6(6) .
F8 C6 C7 O3 -99.6(5) .
F8 C6 C7 C8 78.1(5) .
F9 C6 C7 O3 141.8(6) .
F9 C6 C7 C8 -40.4(7) .
F7' C6 C7 O3 62.5(9) .
F7' C6 C7 C8 -119.7(9) .
F8' C6 C7 O3 -63.0(11) .
F8' C6 C7 C8 114.8(11) .
F9' C6 C7 O3 176.6(9) .
F9' C6 C7 C8 -5.6(9) .
O1 C2 C3 C4 1.7(5) .
O2 C4 C5 F1 18.4(4) .
O2 C4 C5 F2 -100.6(3) .
O2 C4 C5 F3 140.2(3) .
O3 C7 C8 C9 5.6(5) .
O4 C9 C10 F10 -158.4(3) .
O4 C9 C10 F11 -38.3(4) .
O4 C9 C10 F12 80.0(3) .
O5 C12 C13 C14 177.9(3) .
N1 C11 C12 O5 1.7(4) .
N1 C11 C12 C13 -179.8(3) .
N1 C11 C16 C15 179.9(3) .
N1 C11 C16 C17 -0.3(4) .
N1 C19 C20 N2 3.4(4) .
N2 C21 C22 C23 172.6(3) .
N2 C21 C26 C25 -174.2(3) .
C1 C2 C3 C4 -176.9(3) .
C2 C3 C4 O2 7.7(5) .
C2 C3 C4 C5 -169.5(3) .
C3 C4 C5 F1 -164.1(3) .
C3 C4 C5 F2 76.9(4) .
C3 C4 C5 F3 -42.3(4) .
C6 C7 C8 C9 -171.7(3) .
C7 C8 C9 O4 -4.4(5) .
C7 C8 C9 C10 171.7(3) .
C8 C9 C10 F10 24.9(5) .
C8 C9 C10 F11 145.1(3) .
C8 C9 C10 F12 -96.6(4) .
C11 N1 C19 C18 -2.0(5) .
C11 N1 C19 C20 173.4(3) .
C11 C12 C13 C14 -0.5(5) .
C11 C16 C17 C18 -1.2(5) .
C12 C11 C16 C15 -0.9(4) .
C12 C11 C16 C17 178.9(3) .
C12 C13 C14 C15 -0.2(5) .
C13 C14 C15 C16 0.4(5) .
C14 C15 C16 C11 0.2(5) .
C14 C15 C16 C17 -179.6(3) .
C15 C16 C17 C18 178.6(3) .
C16 C11 C12 O5 -177.4(3) .
C16 C11 C12 C13 1.1(4) .
C16 C17 C18 C19 1.2(5) .
C17 C18 C19 N1 0.5(5) .
C17 C18 C19 C20 -174.6(3) .
C18 C19 C20 N2 178.8(3) .
C19 N1 C11 C12 -177.3(3) .
C19 N1 C11 C16 1.8(4) .
C20 N2 C21 C22 45.3(4) .
C20 N2 C21 C26 -140.6(3) .
C21 N2 C20 C19 -170.0(3) .
C21 C22 C23 C24 1.3(5) .
C22 C21 C26 C25 -0.1(5) .
C22 C23 C24 Br1 -177.1(3) .
C22 C23 C24 C25 0.3(5) .
C23 C24 C25 C26 -1.8(5) .
C24 C25 C26 C21 1.7(5) .
C26 C21 C22 C23 -1.4(5) .
