#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/54/7105467.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_7105467
loop_
_publ_author_name
'Li, Dong-Ping'
'Wang, Tian-Wei'
'Li, Cheng-Hui'
'Liu, Dong-Sheng'
'Li, Yi-Zhi'
'You, Xiao-Zeng'
_publ_section_title
;
 Single-ion magnets based on mononuclear lanthanide complexes with
 chiral Schiff base ligands [Ln(FTA)3L] (Ln = Sm, Eu, Gd, Tb and Dy).
;
_journal_issue                   17
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              2929
_journal_page_last               2931
_journal_paper_doi               10.1039/b924547b
_journal_volume                  46
_journal_year                    2010
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C44 H32 F9 Gd N2 O11'
_chemical_formula_sum            'C44 H32 F9 Gd N2 O11'
_chemical_formula_weight         1092.97
_chemical_name_systematic
;
?
;
_space_group_IT_number           145
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'P 32'
_symmetry_space_group_name_H-M   'P 32'
_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            3
_cell_length_a                   10.4887(10)
_cell_length_b                   10.4887(10)
_cell_length_c                   34.490(4)
_cell_measurement_reflns_used    5932
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      25.14
_cell_measurement_theta_min      2.11
_cell_volume                     3286.0(6)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Smart Apex CCD '
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0541
_diffrn_reflns_av_sigmaI/netI    0.0737
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            16945
_diffrn_reflns_theta_full        25.34
_diffrn_reflns_theta_max         25.34
_diffrn_reflns_theta_min         1.77
_exptl_absorpt_coefficient_mu    1.615
_exptl_absorpt_correction_T_max  0.81
_exptl_absorpt_correction_T_min  0.79
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.657
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1629
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.910
_refine_diff_density_min         -0.870
_refine_diff_density_rms         0.087
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.025(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     580
_refine_ls_number_reflns         7504
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0645
_refine_ls_R_factor_gt           0.0492
_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)+(0.0548P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1075
_refine_ls_wR_factor_ref         0.1106
_reflns_number_gt                6064
_reflns_number_total             7504
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b924547b.txt
_cod_data_source_block           90630c
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal' 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_sg_symbol_Hall     'P 32 '
_cod_original_sg_symbol_H-M      'P3(2) '
_cod_database_code               7105467
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z+2/3'
'-x+y, -x, z+1/3'
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
C1 C 1.2835(10) 1.2853(9) 0.3486(3) 0.051(2) Uani 1 1 d . . .
C2 C 1.1639(8) 1.2030(9) 0.3187(2) 0.0460(19) Uani 1 1 d . . .
C3 C 1.0580(8) 1.2412(8) 0.3167(2) 0.0432(18) Uani 1 1 d . . .
H3 H 1.0670 1.3168 0.3326 0.052 Uiso 1 1 calc R . .
C4 C 0.9352(8) 1.1723(9) 0.29173(19) 0.0423(18) Uani 1 1 d . . .
C5 C 0.8235(9) 1.2215(8) 0.2890(2) 0.0433(18) Uani 1 1 d . . .
C6 C 0.6990(9) 1.1519(9) 0.2714(2) 0.0443(17) Uani 1 1 d . . .
H6 H 0.6554 1.0611 0.2590 0.053 Uiso 1 1 calc R . .
C7 C 0.6466(9) 1.2513(9) 0.2761(3) 0.053(2) Uani 1 1 d . . .
H7 H 0.5559 1.2328 0.2667 0.063 Uiso 1 1 calc R . .
C8 C 0.7339(9) 1.3686(10) 0.2944(2) 0.0493(19) Uani 1 1 d . . .
H8 H 0.7194 1.4474 0.2998 0.059 Uiso 1 1 calc R . .
C9 C 1.0190(9) 1.0862(9) 0.1401(2) 0.0460(18) Uani 1 1 d . . .
C10 C 1.0822(8) 1.0437(8) 0.1709(2) 0.0439(17) Uani 1 1 d . . .
C11 C 1.2088(9) 1.0389(9) 0.1653(2) 0.0481(19) Uani 1 1 d . . .
H11 H 1.2504 1.0622 0.1407 0.058 Uiso 1 1 calc R . .
C12 C 1.2836(8) 1.0010(8) 0.1941(2) 0.0456(19) Uani 1 1 d . . .
C13 C 1.4066(9) 0.9892(10) 0.1837(2) 0.049(2) Uani 1 1 d . . .
C14 C 1.4734(8) 0.9417(9) 0.2042(3) 0.056(2) Uani 1 1 d . . .
H14 H 1.4481 0.9094 0.2296 0.067 Uiso 1 1 calc R . .
C15 C 1.5838(8) 0.9432(9) 0.1853(2) 0.050(2) Uani 1 1 d . . .
H15 H 1.6428 0.9079 0.1952 0.060 Uiso 1 1 calc R . .
C16 C 1.5993(9) 1.0005(9) 0.1508(2) 0.052(2) Uani 1 1 d . . .
H16 H 1.6707 1.0201 0.1321 0.062 Uiso 1 1 calc R . .
C17 C 0.7116(10) 0.7288(10) 0.3676(3) 0.052(2) Uani 1 1 d . . .
C18 C 0.7481(9) 0.7325(8) 0.3250(2) 0.0416(17) Uani 1 1 d . . .
C19 C 0.6335(9) 0.6689(9) 0.3002(2) 0.046(2) Uani 1 1 d . . .
H19 H 0.5379 0.6272 0.3097 0.055 Uiso 1 1 calc R . .
C20 C 0.6570(8) 0.6647(9) 0.2596(2) 0.048(2) Uani 1 1 d . . .
C21 C 0.5332(8) 0.5685(8) 0.2343(2) 0.0428(17) Uani 1 1 d . . .
C22 C 0.5283(10) 0.5476(8) 0.1974(3) 0.057(2) Uani 1 1 d . . .
H22 H 0.6051 0.5985 0.1800 0.069 Uiso 1 1 calc R . .
C23 C 0.3848(9) 0.4330(9) 0.1882(2) 0.052(2) Uani 1 1 d . . .
H23 H 0.3487 0.3986 0.1635 0.062 Uiso 1 1 calc R . .
C24 C 0.3154(10) 0.3864(10) 0.2191(2) 0.048(2) Uani 1 1 d . . .
H24 H 0.2194 0.3082 0.2208 0.057 Uiso 1 1 calc R . .
C25 C 1.2853(4) 0.7405(5) 0.41669(15) 0.053(2) Uani 1 1 d G . .
H25 H 1.3749 0.8246 0.4219 0.064 Uiso 1 1 calc R . .
C26 C 1.2474(5) 0.6094(6) 0.43567(14) 0.0464(19) Uani 1 1 d G . .
H26 H 1.3117 0.6057 0.4536 0.056 Uiso 1 1 calc R . .
C27 C 1.1134(6) 0.4837(4) 0.42785(15) 0.062(3) Uani 1 1 d G . .
H27 H 1.0881 0.3960 0.4405 0.074 Uiso 1 1 calc R . .
C28 C 1.0173(5) 0.4893(4) 0.40105(15) 0.054(2) Uani 1 1 d G . .
H28 H 0.9277 0.4052 0.3958 0.065 Uiso 1 1 calc R . .
C29 C 1.0552(5) 0.6204(5) 0.38207(14) 0.051(2) Uani 1 1 d G . .
H29 H 0.9909 0.6241 0.3641 0.062 Uiso 1 1 calc R . .
C30 C 1.1892(5) 0.7460(4) 0.38989(15) 0.047(2) Uani 1 1 d G . .
C31 C 1.2342(9) 0.8857(9) 0.3696(2) 0.0452(18) Uani 1 1 d . . .
H31A H 1.3110 0.9649 0.3847 0.054 Uiso 1 1 calc R . .
H31B H 1.1507 0.9015 0.3690 0.054 Uiso 1 1 calc R . .
C32 C 1.2896(8) 0.8965(9) 0.3289(2) 0.0474(19) Uani 1 1 d . . .
H32 H 1.3485 1.0006 0.3217 0.057 Uiso 1 1 calc R . .
C33 C 1.3850(8) 0.8224(8) 0.3236(2) 0.0402(16) Uani 1 1 d . . .
H33A H 1.4828 0.8930 0.3144 0.048 Uiso 1 1 calc R . .
H33B H 1.3938 0.7804 0.3478 0.048 Uiso 1 1 calc R . .
C34 C 1.1941(9) 0.7310(9) 0.2845(2) 0.0486(19) Uani 1 1 d . . .
C35 C 1.0926(10) 0.6427(9) 0.2525(2) 0.0452(18) Uani 1 1 d . . .
C36 C 1.0150(10) 0.4780(9) 0.2049(2) 0.051(2) Uani 1 1 d . . .
H36A H 0.9468 0.3734 0.2080 0.061 Uiso 1 1 calc R . .
H36B H 1.0671 0.4931 0.1806 0.061 Uiso 1 1 calc R . .
C37 C 0.9319(10) 0.5620(9) 0.2048(2) 0.0468(19) Uani 1 1 d . . .
H37 H 0.8280 0.4946 0.2108 0.056 Uiso 1 1 calc R . .
C38 C 0.9435(8) 0.6457(9) 0.1695(2) 0.0454(19) Uani 1 1 d . . .
H38A H 1.0467 0.7169 0.1655 0.054 Uiso 1 1 calc R . .
H38B H 0.8935 0.7009 0.1743 0.054 Uiso 1 1 calc R . .
C39 C 0.8845(5) 0.5632(5) 0.13226(11) 0.0435(19) Uani 1 1 d G . .
C40 C 0.9378(5) 0.6414(4) 0.09789(14) 0.0487(19) Uani 1 1 d G . .
H40 H 1.0037 0.7422 0.0986 0.058 Uiso 1 1 calc R . .
C41 C 0.8924(6) 0.5690(5) 0.06249(11) 0.055(2) Uani 1 1 d G . .
H41 H 0.9281 0.6214 0.0395 0.067 Uiso 1 1 calc R . .
C42 C 0.7939(6) 0.4184(5) 0.06147(12) 0.053(2) Uani 1 1 d G . .
H42 H 0.7636 0.3700 0.0378 0.064 Uiso 1 1 calc R . .
C43 C 0.7407(6) 0.3402(4) 0.09584(15) 0.050(2) Uani 1 1 d G . .
H43 H 0.6748 0.2395 0.0952 0.060 Uiso 1 1 calc R . .
C44 C 0.7860(5) 0.4126(5) 0.13124(12) 0.051(2) Uani 1 1 d G . .
H44 H 0.7504 0.3603 0.1542 0.061 Uiso 1 1 calc R . .
F1 F 1.4102(5) 1.3058(5) 0.33656(13) 0.0473(11) Uani 1 1 d . . .
F2 F 1.2575(5) 1.2217(5) 0.38120(14) 0.0528(12) Uani 1 1 d . . .
F3 F 1.3083(5) 1.4223(4) 0.35575(12) 0.0451(10) Uani 1 1 d . . .
F4 F 0.9775(5) 1.1807(5) 0.14978(14) 0.0529(12) Uani 1 1 d . . .
F5 F 0.8803(5) 0.9641(5) 0.12776(14) 0.0533(12) Uani 1 1 d . . .
F6 F 1.0960(5) 1.1393(5) 0.10908(14) 0.0561(12) Uani 1 1 d . . .
F7 F 0.5826(5) 0.6974(5) 0.37793(14) 0.0536(12) Uani 1 1 d . . .
F8 F 0.7967(5) 0.8254(5) 0.38784(14) 0.0564(13) Uani 1 1 d . . .
F9 F 0.7155(5) 0.6099(5) 0.38340(13) 0.0545(12) Uani 1 1 d . . .
Gd1 Gd 1.01581(4) 0.90954(4) 0.262560(11) 0.04574(11) Uani 1 1 d . . .
N1 N 1.1730(7) 0.8224(8) 0.30084(18) 0.0466(16) Uani 1 1 d . . .
N2 N 1.0034(8) 0.6666(7) 0.23802(19) 0.0471(16) Uani 1 1 d . . .
O1 O 1.1681(7) 1.1040(6) 0.30192(16) 0.0520(14) Uani 1 1 d . . .
O2 O 0.9036(5) 1.0556(5) 0.27315(15) 0.0399(11) Uani 1 1 d . . .
O3 O 0.8575(6) 1.3553(6) 0.30489(16) 0.0467(12) Uani 1 1 d . . .
O4 O 1.2368(6) 0.9734(7) 0.22778(17) 0.0497(14) Uani 1 1 d . . .
O5 O 1.0070(6) 1.0068(6) 0.20160(16) 0.0441(12) Uani 1 1 d . . .
O6 O 1.4771(6) 1.0251(6) 0.14952(16) 0.0497(13) Uani 1 1 d . . .
O7 O 0.7757(6) 0.7432(6) 0.24225(15) 0.0437(12) Uani 1 1 d . . .
O8 O 0.8811(6) 0.8036(5) 0.31871(14) 0.0426(12) Uani 1 1 d . . .
O9 O 0.4018(6) 0.4679(6) 0.25115(15) 0.0443(12) Uani 1 1 d . . .
O10 O 1.1167(6) 0.5313(6) 0.23637(15) 0.0486(14) Uani 1 1 d . . .
O11 O 1.3045(6) 0.7062(6) 0.29441(16) 0.0483(13) Uani 1 1 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'
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'
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
F2 C1 F1 107.7(8) . . ?
F2 C1 F3 106.0(6) . . ?
F1 C1 F3 104.2(6) . . ?
F2 C1 C2 113.9(7) . . ?
F1 C1 C2 111.2(6) . . ?
F3 C1 C2 113.2(8) . . ?
O1 C2 C3 127.9(8) . . ?
O1 C2 C1 116.1(8) . . ?
C3 C2 C1 115.8(7) . . ?
C2 C3 C4 123.6(7) . . ?
C2 C3 H3 118.2 . . ?
C4 C3 H3 118.2 . . ?
O2 C4 C3 122.1(7) . . ?
O2 C4 C5 115.3(6) . . ?
C3 C4 C5 122.1(6) . . ?
C6 C5 O3 116.0(7) . . ?
C6 C5 C4 125.5(7) . . ?
O3 C5 C4 118.5(6) . . ?
C5 C6 C7 100.7(7) . . ?
C5 C6 H6 129.6 . . ?
C7 C6 H6 129.6 . . ?
C8 C7 C6 114.5(8) . . ?
C8 C7 H7 122.8 . . ?
C6 C7 H7 122.8 . . ?
C7 C8 O3 106.4(7) . . ?
C7 C8 H8 126.8 . . ?
O3 C8 H8 126.8 . . ?
F6 C9 F4 105.0(6) . . ?
F6 C9 C10 117.4(7) . . ?
F4 C9 C10 115.2(7) . . ?
F6 C9 F5 106.0(6) . . ?
F4 C9 F5 100.3(6) . . ?
C10 C9 F5 111.1(6) . . ?
O5 C10 C11 125.2(8) . . ?
O5 C10 C9 113.7(7) . . ?
C11 C10 C9 121.1(7) . . ?
C10 C11 C12 126.0(8) . . ?
C10 C11 H11 117.0 . . ?
C12 C11 H11 117.0 . . ?
O4 C12 C13 119.6(8) . . ?
O4 C12 C11 120.3(8) . . ?
C13 C12 C11 120.1(8) . . ?
C14 C13 O6 105.4(8) . . ?
C14 C13 C12 127.6(9) . . ?
O6 C13 C12 127.0(8) . . ?
C13 C14 C15 112.1(9) . . ?
C13 C14 H14 123.9 . . ?
C15 C14 H14 123.9 . . ?
C16 C15 C14 111.2(8) . . ?
C16 C15 H15 124.4 . . ?
C14 C15 H15 124.4 . . ?
C15 C16 O6 101.3(7) . . ?
C15 C16 H16 129.3 . . ?
O6 C16 H16 129.3 . . ?
F8 C17 F7 107.7(7) . . ?
F8 C17 F9 100.9(7) . . ?
F7 C17 F9 99.4(7) . . ?
F8 C17 C18 118.5(8) . . ?
F7 C17 C18 120.0(8) . . ?
F9 C17 C18 106.6(6) . . ?
O8 C18 C19 130.5(8) . . ?
O8 C18 C17 112.5(7) . . ?
C19 C18 C17 116.8(7) . . ?
C18 C19 C20 120.9(7) . . ?
C18 C19 H19 119.6 . . ?
C20 C19 H19 119.6 . . ?
O7 C20 C19 125.6(7) . . ?
O7 C20 C21 114.5(7) . . ?
C19 C20 C21 119.8(7) . . ?
C22 C21 O9 110.3(7) . . ?
C22 C21 C20 130.6(8) . . ?
O9 C21 C20 118.6(7) . . ?
C21 C22 C23 107.5(8) . . ?
C21 C22 H22 126.3 . . ?
C23 C22 H22 126.3 . . ?
C24 C23 C22 107.9(7) . . ?
C24 C23 H23 126.0 . . ?
C22 C23 H23 126.0 . . ?
C23 C24 O9 111.1(8) . . ?
C23 C24 H24 124.5 . . ?
O9 C24 H24 124.5 . . ?
C26 C25 C30 120.0 . . ?
C26 C25 H25 120.0 . . ?
C30 C25 H25 120.0 . . ?
C27 C26 C25 120.0 . . ?
C27 C26 H26 120.0 . . ?
C25 C26 H26 120.0 . . ?
C26 C27 C28 120.0 . . ?
C26 C27 H27 120.0 . . ?
C28 C27 H27 120.0 . . ?
C29 C28 C27 120.0 . . ?
C29 C28 H28 120.0 . . ?
C27 C28 H28 120.0 . . ?
C28 C29 C30 120.0 . . ?
C28 C29 H29 120.0 . . ?
C30 C29 H29 120.0 . . ?
C29 C30 C25 120.0 . . ?
C29 C30 C31 121.4(4) . . ?
C25 C30 C31 118.6(4) . . ?
C30 C31 C32 116.0(6) . . ?
C30 C31 H31A 108.3 . . ?
C32 C31 H31A 108.3 . . ?
C30 C31 H31B 108.3 . . ?
C32 C31 H31B 108.3 . . ?
H31A C31 H31B 107.4 . . ?
N1 C32 C31 113.2(6) . . ?
N1 C32 C33 103.7(6) . . ?
C31 C32 C33 113.2(7) . . ?
N1 C32 H32 108.9 . . ?
C31 C32 H32 108.9 . . ?
C33 C32 H32 108.9 . . ?
O11 C33 C32 104.3(6) . . ?
O11 C33 H33A 110.9 . . ?
C32 C33 H33A 110.9 . . ?
O11 C33 H33B 110.9 . . ?
C32 C33 H33B 110.9 . . ?
H33A C33 H33B 108.9 . . ?
N1 C34 O11 122.8(8) . . ?
N1 C34 C35 118.4(8) . . ?
O11 C34 C35 118.8(7) . . ?
N2 C35 O10 119.3(7) . . ?
N2 C35 C34 124.8(8) . . ?
O10 C35 C34 115.7(7) . . ?
O10 C36 C37 107.9(6) . . ?
O10 C36 H36A 110.1 . . ?
C37 C36 H36A 110.1 . . ?
O10 C36 H36B 110.1 . . ?
C37 C36 H36B 110.1 . . ?
H36A C36 H36B 108.4 . . ?
C38 C37 N2 109.5(7) . . ?
C38 C37 C36 116.5(7) . . ?
N2 C37 C36 101.6(7) . . ?
C38 C37 H37 109.6 . . ?
N2 C37 H37 109.6 . . ?
C36 C37 H37 109.6 . . ?
C37 C38 C39 118.6(7) . . ?
C37 C38 H38A 107.7 . . ?
C39 C38 H38A 107.7 . . ?
C37 C38 H38B 107.7 . . ?
C39 C38 H38B 107.7 . . ?
H38A C38 H38B 107.1 . . ?
C40 C39 C44 120.0 . . ?
C40 C39 C38 117.5(4) . . ?
C44 C39 C38 122.4(4) . . ?
C41 C40 C39 120.0 . . ?
C41 C40 H40 120.0 . . ?
C39 C40 H40 120.0 . . ?
C40 C41 C42 120.0 . . ?
C40 C41 H41 120.0 . . ?
C42 C41 H41 120.0 . . ?
C41 C42 C43 120.0 . . ?
C41 C42 H42 120.0 . . ?
C43 C42 H42 120.0 . . ?
C44 C43 C42 120.0 . . ?
C44 C43 H43 120.0 . . ?
C42 C43 H43 120.0 . . ?
C43 C44 C39 120.0 . . ?
C43 C44 H44 120.0 . . ?
C39 C44 H44 120.0 . . ?
O1 Gd1 O8 85.35(19) . . ?
O1 Gd1 O7 148.0(2) . . ?
O8 Gd1 O7 73.91(18) . . ?
O1 Gd1 O5 107.6(2) . . ?
O8 Gd1 O5 143.39(19) . . ?
O7 Gd1 O5 78.19(19) . . ?
O1 Gd1 O2 71.74(19) . . ?
O8 Gd1 O2 78.58(19) . . ?
O7 Gd1 O2 80.32(17) . . ?
O5 Gd1 O2 73.72(18) . . ?
O1 Gd1 O4 84.3(2) . . ?
O8 Gd1 O4 145.53(19) . . ?
O7 Gd1 O4 126.16(18) . . ?
O5 Gd1 O4 70.95(18) . . ?
O2 Gd1 O4 128.2(2) . . ?
O1 Gd1 N1 74.4(2) . . ?
O8 Gd1 N1 75.56(18) . . ?
O7 Gd1 N1 121.5(2) . . ?
O5 Gd1 N1 140.45(18) . . ?
O2 Gd1 N1 138.60(19) . . ?
O4 Gd1 N1 69.99(18) . . ?
O1 Gd1 N2 136.5(2) . . ?
O8 Gd1 N2 94.67(19) . . ?
O7 Gd1 N2 70.6(2) . . ?
O5 Gd1 N2 98.0(2) . . ?
O2 Gd1 N2 150.85(19) . . ?
O4 Gd1 N2 71.4(2) . . ?
N1 Gd1 N2 63.7(2) . . ?
C34 N1 C32 107.1(7) . . ?
C34 N1 Gd1 115.8(6) . . ?
C32 N1 Gd1 131.7(5) . . ?
C35 N2 C37 108.8(7) . . ?
C35 N2 Gd1 114.0(6) . . ?
C37 N2 Gd1 136.0(5) . . ?
C2 O1 Gd1 137.5(6) . . ?
C4 O2 Gd1 136.3(5) . . ?
C5 O3 C8 102.4(6) . . ?
C12 O4 Gd1 138.8(5) . . ?
C10 O5 Gd1 136.7(5) . . ?
C13 O6 C16 109.9(7) . . ?
C20 O7 Gd1 133.9(5) . . ?
C18 O8 Gd1 132.2(5) . . ?
C21 O9 C24 103.1(6) . . ?
C36 O10 C35 102.3(6) . . ?
C34 O11 C33 101.8(6) . . ?
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
C1 F2 1.265(10) . ?
C1 F1 1.304(10) . ?
C1 F3 1.350(9) . ?
C1 C2 1.516(12) . ?
C2 O1 1.210(9) . ?
C2 C3 1.357(11) . ?
C3 C4 1.411(10) . ?
C3 H3 0.9300 . ?
C4 O2 1.270(8) . ?
C4 C5 1.501(12) . ?
C5 C6 1.286(11) . ?
C5 O3 1.377(9) . ?
C6 C7 1.410(12) . ?
C6 H6 0.9300 . ?
C7 C8 1.274(13) . ?
C7 H7 0.9300 . ?
C8 O3 1.419(10) . ?
C8 H8 0.9300 . ?
C9 F6 1.288(8) . ?
C9 F4 1.309(10) . ?
C9 C10 1.436(12) . ?
C9 F5 1.440(9) . ?
C10 O5 1.261(9) . ?
C10 C11 1.368(11) . ?
C11 C12 1.439(12) . ?
C11 H11 0.9300 . ?
C12 O4 1.237(10) . ?
C12 C13 1.402(12) . ?
C13 C14 1.260(13) . ?
C13 O6 1.343(10) . ?
C14 C15 1.323(12) . ?
C14 H14 0.9300 . ?
C15 C16 1.304(11) . ?
C15 H15 0.9300 . ?
C16 O6 1.429(10) . ?
C16 H16 0.9300 . ?
C17 F8 1.186(10) . ?
C17 F7 1.273(9) . ?
C17 F9 1.380(10) . ?
C17 C18 1.514(12) . ?
C18 O8 1.228(9) . ?
C18 C19 1.349(11) . ?
C19 C20 1.425(11) . ?
C19 H19 0.9300 . ?
C20 O7 1.249(10) . ?
C20 C21 1.469(10) . ?
C21 C22 1.289(12) . ?
C21 O9 1.377(9) . ?
C22 C23 1.415(11) . ?
C22 H22 0.9300 . ?
C23 C24 1.243(12) . ?
C23 H23 0.9300 . ?
C24 O9 1.415(9) . ?
C24 H24 0.9300 . ?
C25 C26 1.3900 . ?
C25 C30 1.3900 . ?
C25 H25 0.9300 . ?
C26 C27 1.3900 . ?
C26 H26 0.9300 . ?
C27 C28 1.3900 . ?
C27 H27 0.9300 . ?
C28 C29 1.3900 . ?
C28 H28 0.9300 . ?
C29 C30 1.3900 . ?
C29 H29 0.9300 . ?
C30 C31 1.472(9) . ?
C31 C32 1.502(11) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 N1 1.444(10) . ?
C32 C33 1.554(11) . ?
C32 H32 0.9800 . ?
C33 O11 1.477(9) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 N1 1.224(10) . ?
C34 O11 1.353(10) . ?
C34 C35 1.491(12) . ?
C35 N2 1.192(11) . ?
C35 O10 1.427(9) . ?
C36 O10 1.426(9) . ?
C36 C37 1.518(12) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C37 C38 1.472(11) . ?
C37 N2 1.501(10) . ?
C37 H37 0.9800 . ?
C38 C39 1.497(8) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C39 C40 1.3900 . ?
C39 C44 1.3900 . ?
C40 C41 1.3900 . ?
C40 H40 0.9300 . ?
C41 C42 1.3900 . ?
C41 H41 0.9300 . ?
C42 C43 1.3900 . ?
C42 H42 0.9300 . ?
C43 C44 1.3900 . ?
C43 H43 0.9300 . ?
C44 H44 0.9300 . ?
Gd1 O1 2.301(6) . ?
Gd1 O8 2.326(5) . ?
Gd1 O7 2.342(5) . ?
Gd1 O5 2.359(5) . ?
Gd1 O2 2.381(5) . ?
Gd1 O4 2.389(6) . ?
Gd1 N1 2.608(7) . ?
Gd1 N2 2.625(7) . ?
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
F2 C1 C2 O1 -82.0(10) . . . . ?
F1 C1 C2 O1 39.9(10) . . . . ?
F3 C1 C2 O1 156.8(7) . . . . ?
F2 C1 C2 C3 92.4(9) . . . . ?
F1 C1 C2 C3 -145.7(8) . . . . ?
F3 C1 C2 C3 -28.8(10) . . . . ?
O1 C2 C3 C4 -3.7(14) . . . . ?
C1 C2 C3 C4 -177.3(7) . . . . ?
C2 C3 C4 O2 10.0(12) . . . . ?
C2 C3 C4 C5 -177.4(8) . . . . ?
O2 C4 C5 C6 3.7(13) . . . . ?
C3 C4 C5 C6 -169.4(8) . . . . ?
O2 C4 C5 O3 -173.1(6) . . . . ?
C3 C4 C5 O3 13.8(12) . . . . ?
O3 C5 C6 C7 0.4(10) . . . . ?
C4 C5 C6 C7 -176.5(8) . . . . ?
C5 C6 C7 C8 0.7(10) . . . . ?
C6 C7 C8 O3 -1.5(10) . . . . ?
F6 C9 C10 O5 173.3(7) . . . . ?
F4 C9 C10 O5 48.7(9) . . . . ?
F5 C9 C10 O5 -64.5(9) . . . . ?
F6 C9 C10 C11 -9.6(12) . . . . ?
F4 C9 C10 C11 -134.2(8) . . . . ?
F5 C9 C10 C11 112.6(8) . . . . ?
O5 C10 C11 C12 -4.6(13) . . . . ?
C9 C10 C11 C12 178.7(8) . . . . ?
C10 C11 C12 O4 -2.3(13) . . . . ?
C10 C11 C12 C13 175.1(8) . . . . ?
O4 C12 C13 C14 6.0(14) . . . . ?
C11 C12 C13 C14 -171.5(9) . . . . ?
O4 C12 C13 O6 -174.8(7) . . . . ?
C11 C12 C13 O6 7.7(13) . . . . ?
O6 C13 C14 C15 -0.4(10) . . . . ?
C12 C13 C14 C15 178.9(8) . . . . ?
C13 C14 C15 C16 3.1(12) . . . . ?
C14 C15 C16 O6 -4.0(10) . . . . ?
F8 C17 C18 O8 24.6(11) . . . . ?
F7 C17 C18 O8 160.1(7) . . . . ?
F9 C17 C18 O8 -88.2(8) . . . . ?
F8 C17 C18 C19 -150.8(8) . . . . ?
F7 C17 C18 C19 -15.2(12) . . . . ?
F9 C17 C18 C19 96.5(9) . . . . ?
O8 C18 C19 C20 6.7(14) . . . . ?
C17 C18 C19 C20 -178.9(8) . . . . ?
C18 C19 C20 O7 -17.2(14) . . . . ?
C18 C19 C20 C21 166.7(8) . . . . ?
O7 C20 C21 C22 3.1(14) . . . . ?
C19 C20 C21 C22 179.6(9) . . . . ?
O7 C20 C21 O9 173.8(7) . . . . ?
C19 C20 C21 O9 -9.7(12) . . . . ?
O9 C21 C22 C23 3.2(10) . . . . ?
C20 C21 C22 C23 174.5(8) . . . . ?
C21 C22 C23 C24 -3.7(11) . . . . ?
C22 C23 C24 O9 2.6(11) . . . . ?
C30 C25 C26 C27 0.0 . . . . ?
C25 C26 C27 C28 0.0 . . . . ?
C26 C27 C28 C29 0.0 . . . . ?
C27 C28 C29 C30 0.0 . . . . ?
C28 C29 C30 C25 0.0 . . . . ?
C28 C29 C30 C31 178.5(6) . . . . ?
C26 C25 C30 C29 0.0 . . . . ?
C26 C25 C30 C31 -178.5(6) . . . . ?
C29 C30 C31 C32 -77.3(8) . . . . ?
C25 C30 C31 C32 101.2(7) . . . . ?
C30 C31 C32 N1 79.3(9) . . . . ?
C30 C31 C32 C33 -38.4(9) . . . . ?
N1 C32 C33 O11 -3.7(7) . . . . ?
C31 C32 C33 O11 119.4(7) . . . . ?
N1 C34 C35 N2 10.2(12) . . . . ?
O11 C34 C35 N2 -170.3(8) . . . . ?
N1 C34 C35 O10 -175.9(7) . . . . ?
O11 C34 C35 O10 3.6(10) . . . . ?
O10 C36 C37 C38 120.9(8) . . . . ?
O10 C36 C37 N2 2.0(8) . . . . ?
N2 C37 C38 C39 177.5(6) . . . . ?
C36 C37 C38 C39 62.9(10) . . . . ?
C37 C38 C39 C40 -158.9(6) . . . . ?
C37 C38 C39 C44 17.8(9) . . . . ?
C44 C39 C40 C41 0.0 . . . . ?
C38 C39 C40 C41 176.8(6) . . . . ?
C39 C40 C41 C42 0.0 . . . . ?
C40 C41 C42 C43 0.0 . . . . ?
C41 C42 C43 C44 0.0 . . . . ?
C42 C43 C44 C39 0.0 . . . . ?
C40 C39 C44 C43 0.0 . . . . ?
C38 C39 C44 C43 -176.7(6) . . . . ?
O11 C34 N1 C32 3.3(10) . . . . ?
C35 C34 N1 C32 -177.2(7) . . . . ?
O11 C34 N1 Gd1 160.3(6) . . . . ?
C35 C34 N1 Gd1 -20.2(9) . . . . ?
C31 C32 N1 C34 -122.4(8) . . . . ?
C33 C32 N1 C34 0.7(8) . . . . ?
C31 C32 N1 Gd1 85.8(8) . . . . ?
C33 C32 N1 Gd1 -151.2(5) . . . . ?
O1 Gd1 N1 C34 -151.9(6) . . . . ?
O8 Gd1 N1 C34 119.0(6) . . . . ?
O7 Gd1 N1 C34 58.5(6) . . . . ?
O5 Gd1 N1 C34 -52.9(7) . . . . ?
O2 Gd1 N1 C34 172.0(5) . . . . ?
O4 Gd1 N1 C34 -62.3(6) . . . . ?
N2 Gd1 N1 C34 16.2(5) . . . . ?
O1 Gd1 N1 C32 -2.0(6) . . . . ?
O8 Gd1 N1 C32 -91.1(6) . . . . ?
O7 Gd1 N1 C32 -151.5(6) . . . . ?
O5 Gd1 N1 C32 97.0(7) . . . . ?
O2 Gd1 N1 C32 -38.0(7) . . . . ?
O4 Gd1 N1 C32 87.6(6) . . . . ?
N2 Gd1 N1 C32 166.1(7) . . . . ?
O10 C35 N2 C37 1.7(10) . . . . ?
C34 C35 N2 C37 175.4(7) . . . . ?
O10 C35 N2 Gd1 -167.8(5) . . . . ?
C34 C35 N2 Gd1 5.9(10) . . . . ?
C38 C37 N2 C35 -126.0(8) . . . . ?
C36 C37 N2 C35 -2.2(8) . . . . ?
C38 C37 N2 Gd1 40.1(10) . . . . ?
C36 C37 N2 Gd1 164.0(6) . . . . ?
O1 Gd1 N2 C35 6.3(7) . . . . ?
O8 Gd1 N2 C35 -81.9(6) . . . . ?
O7 Gd1 N2 C35 -153.0(6) . . . . ?
O5 Gd1 N2 C35 132.6(6) . . . . ?
O2 Gd1 N2 C35 -156.7(5) . . . . ?
O4 Gd1 N2 C35 65.8(6) . . . . ?
N1 Gd1 N2 C35 -10.5(6) . . . . ?
O1 Gd1 N2 C37 -159.4(6) . . . . ?
O8 Gd1 N2 C37 112.5(7) . . . . ?
O7 Gd1 N2 C37 41.4(7) . . . . ?
O5 Gd1 N2 C37 -33.1(7) . . . . ?
O2 Gd1 N2 C37 37.6(9) . . . . ?
O4 Gd1 N2 C37 -99.8(7) . . . . ?
N1 Gd1 N2 C37 -176.2(7) . . . . ?
C3 C2 O1 Gd1 -6.6(15) . . . . ?
C1 C2 O1 Gd1 167.0(5) . . . . ?
O8 Gd1 O1 C2 -72.4(8) . . . . ?
O7 Gd1 O1 C2 -23.3(10) . . . . ?
O5 Gd1 O1 C2 72.6(9) . . . . ?
O2 Gd1 O1 C2 7.1(8) . . . . ?
O4 Gd1 O1 C2 140.5(8) . . . . ?
N1 Gd1 O1 C2 -148.7(9) . . . . ?
N2 Gd1 O1 C2 -164.3(8) . . . . ?
C3 C4 O2 Gd1 -7.0(12) . . . . ?
C5 C4 O2 Gd1 179.9(5) . . . . ?
O1 Gd1 O2 C4 0.0(7) . . . . ?
O8 Gd1 O2 C4 88.9(7) . . . . ?
O7 Gd1 O2 C4 164.3(7) . . . . ?
O5 Gd1 O2 C4 -115.3(7) . . . . ?
O4 Gd1 O2 C4 -66.9(8) . . . . ?
N1 Gd1 O2 C4 36.7(8) . . . . ?
N2 Gd1 O2 C4 167.8(6) . . . . ?
C6 C5 O3 C8 -1.2(9) . . . . ?
C4 C5 O3 C8 175.9(7) . . . . ?
C7 C8 O3 C5 1.5(8) . . . . ?
C13 C12 O4 Gd1 -160.0(6) . . . . ?
C11 C12 O4 Gd1 17.4(12) . . . . ?
O1 Gd1 O4 C12 -127.9(8) . . . . ?
O8 Gd1 O4 C12 158.9(7) . . . . ?
O7 Gd1 O4 C12 41.6(9) . . . . ?
O5 Gd1 O4 C12 -17.0(8) . . . . ?
O2 Gd1 O4 C12 -66.5(9) . . . . ?
N1 Gd1 O4 C12 156.7(8) . . . . ?
N2 Gd1 O4 C12 88.7(8) . . . . ?
C11 C10 O5 Gd1 -2.2(12) . . . . ?
C9 C10 O5 Gd1 174.7(5) . . . . ?
O1 Gd1 O5 C10 85.8(7) . . . . ?
O8 Gd1 O5 C10 -167.6(6) . . . . ?
O7 Gd1 O5 C10 -126.7(7) . . . . ?
O2 Gd1 O5 C10 150.0(7) . . . . ?
O4 Gd1 O5 C10 8.5(7) . . . . ?
N1 Gd1 O5 C10 -0.9(9) . . . . ?
N2 Gd1 O5 C10 -58.6(7) . . . . ?
C14 C13 O6 C16 -2.1(9) . . . . ?
C12 C13 O6 C16 178.5(8) . . . . ?
C15 C16 O6 C13 3.8(9) . . . . ?
C19 C20 O7 Gd1 7.5(14) . . . . ?
C21 C20 O7 Gd1 -176.3(5) . . . . ?
O1 Gd1 O7 C20 -45.9(9) . . . . ?
O8 Gd1 O7 C20 5.7(7) . . . . ?
O5 Gd1 O7 C20 -150.3(8) . . . . ?
O2 Gd1 O7 C20 -75.1(8) . . . . ?
O4 Gd1 O7 C20 154.1(7) . . . . ?
N1 Gd1 O7 C20 66.9(8) . . . . ?
N2 Gd1 O7 C20 106.8(8) . . . . ?
C19 C18 O8 Gd1 13.3(13) . . . . ?
C17 C18 O8 Gd1 -161.3(5) . . . . ?
O1 Gd1 O8 C18 139.6(7) . . . . ?
O7 Gd1 O8 C18 -15.8(6) . . . . ?
O5 Gd1 O8 C18 26.1(8) . . . . ?
O2 Gd1 O8 C18 67.3(6) . . . . ?
O4 Gd1 O8 C18 -147.4(6) . . . . ?
N1 Gd1 O8 C18 -145.3(7) . . . . ?
N2 Gd1 O8 C18 -84.0(7) . . . . ?
C22 C21 O9 C24 -1.7(9) . . . . ?
C20 C21 O9 C24 -174.2(7) . . . . ?
C23 C24 O9 C21 -0.7(9) . . . . ?
C37 C36 O10 C35 -1.1(8) . . . . ?
N2 C35 O10 C36 -0.4(10) . . . . ?
C34 C35 O10 C36 -174.6(7) . . . . ?
N1 C34 O11 C33 -5.7(10) . . . . ?
C35 C34 O11 C33 174.8(7) . . . . ?
C32 C33 O11 C34 5.0(7) . . . . ?
