#------------------------------------------------------------------------------
#$Date: 2022-07-30 01:52:11 +0300 (Sat, 30 Jul 2022) $
#$Revision: 277005 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/08/7710865.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_7710865
loop_
_publ_author_name
'Xia, Cheng-Cai'
'Ji, Wen-Jie'
'Zhang, Xin-Yu'
'Miao, Hao'
'Zhang, Yi-Quan'
'Wang, Xin-Yi'
_publ_section_title
;
 Syntheses, structures, and magnetic properties of the lanthanide
 complexes of imidazole-substituted nitronyl nitroxide biradicals
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT01652D
_journal_year                    2022
_chemical_formula_moiety         'C54 H42 F36 Gd2 N8 O16, 2(C7 H8)'
_chemical_formula_sum            'C68 H58 F36 Gd2 N8 O16'
_chemical_formula_weight         2241.72
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_audit_creation_date             2022-04-02
_audit_creation_method
;
Olex2 1.5-alpha
(compiled 2022.03.08 svn.r54f81f84 for OlexSys, GUI svn.r6487)
;
_audit_update_record
;
2022-05-21 deposited with the CCDC.	2022-07-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 119.609(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   43.0794(16)
_cell_length_b                   10.7816(4)
_cell_length_c                   22.2970(8)
_cell_measurement_reflns_used    9798
_cell_measurement_temperature    193
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      2.35
_cell_volume                     9003.8(6)
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5-alpha (Bourhis et al., 2015)'
_diffrn_ambient_temperature      193
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0423
_diffrn_reflns_av_unetI/netI     0.0339
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       55
_diffrn_reflns_limit_h_min       -55
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            42158
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.506
_diffrn_reflns_theta_min         2.098
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.597
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'metallic dark blue'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.654
_exptl_crystal_description       block
_exptl_crystal_F_000             4408
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.663
_refine_diff_density_min         -0.757
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     609
_refine_ls_number_reflns         10326
_refine_ls_number_restraints     29
_refine_ls_restrained_S_all      1.265
_refine_ls_R_factor_all          0.0398
_refine_ls_R_factor_gt           0.0348
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0423P)²+33.1417P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0905
_refine_ls_wR_factor_ref         0.0941
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9257
_reflns_number_total             10326
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt01652d2.cif
_cod_data_source_block           1_sq
_cod_database_code               7710865
_shelx_shelxl_version_number     2018/3
_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   0.969
_shelx_estimated_absorpt_t_min   0.939
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 F3-C2 \\sim F1-C2 \\sim F2-C2
 with sigma of 0.02
 F4-C2 \\sim F1-C2 \\sim F2-C2
 with sigma of 0.02
 F1-F2 \\sim F2-F4 \\sim F4-F1
 with sigma of 0.02
 F1-F2 \\sim F2-F3 \\sim F3-F1
 with sigma of 0.02
 F3-C2 \\sim F2-C2 \\sim F1-C2
 with sigma of 0.02
3. Rigid bond restraints
 F2, C2
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Uiso/Uaniso restraints and constraints
Uanis(F4) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C2) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
5. Others
 Sof(F3)=1-FVAR(1)
 Sof(F4)=FVAR(1)
6.a Secondary CH2 refined with riding coordinates:
 C01F(H01g,H01h), C01H(H01j,H01k)
6.b Aromatic/amide H refined with riding coordinates:
 C00U(H00U), C00X(H00X), C010(H010), C017(H017), C01A(H01r), C01G(H01i),
 C01K(H01s), C01L(H01t), C01R(H01u), C01S(H01v)
6.c Idealised Me refined as rotating group:
 C01C(H01a,H01b,H01c), C01D(H01d,H01e,H01f), C01M(H01l,H01m,H01n), C01V(H01w,
 H01x,H01y)
;
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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 0.36278(2) 0.48482(2) 0.26653(2) 0.02428(6) Uani 1 1 d . . . . .
O6 O 0.40134(6) 0.5540(2) 0.38321(11) 0.0299(4) Uani 1 1 d . . . . .
O2 O 0.34516(5) 0.3415(2) 0.32443(10) 0.0276(4) Uani 1 1 d . . . . .
O7 O 0.34094(6) 0.6512(2) 0.18651(11) 0.0300(4) Uani 1 1 d . . . . .
O5 O 0.41440(6) 0.5745(2) 0.27225(11) 0.0314(5) Uani 1 1 d . . . . .
O8 O 0.32574(6) 0.6033(2) 0.29228(11) 0.0320(5) Uani 1 1 d . . . . .
F007 F 0.48211(6) 0.6370(3) 0.52799(11) 0.0576(7) Uani 1 1 d . . . . .
O4 O 0.36621(6) 0.3804(2) 0.17772(11) 0.0370(5) Uani 1 1 d . . . . .
F009 F 0.32932(7) 0.8526(3) 0.10149(13) 0.0638(7) Uani 1 1 d . . . . .
N2 N 0.41004(7) 0.3201(2) 0.32281(13) 0.0283(5) Uani 1 1 d . . . . .
O3 O 0.30393(6) 0.4261(2) 0.18037(12) 0.0386(5) Uani 1 1 d . . . . .
F00C F 0.44619(8) 0.4955(3) 0.52120(13) 0.0741(10) Uani 1 1 d . . . . .
F00D F 0.27523(8) 0.8593(3) 0.07843(15) 0.0787(9) Uani 1 1 d . . . . .
F00E F 0.45982(7) 0.6645(4) 0.23658(14) 0.0795(10) Uani 1 1 d . . . . .
F00F F 0.39134(8) 0.3525(3) 0.09023(14) 0.0668(7) Uani 1 1 d . . . . .
F00G F 0.34147(8) 0.2856(3) 0.01126(12) 0.0725(8) Uani 1 1 d . . . . .
F00H F 0.37239(11) 0.1764(3) 0.10198(16) 0.0857(10) Uani 1 1 d . . . . .
N3 N 0.41019(7) 0.2267(3) 0.48050(13) 0.0332(6) Uani 1 1 d . . . . .
F00J F 0.42923(8) 0.6834(4) 0.50566(14) 0.0835(10) Uani 1 1 d . . . . .
N4 N 0.36458(6) 0.2994(2) 0.38657(12) 0.0259(5) Uani 1 1 d . . . . .
F00L F 0.29469(9) 0.7037(3) 0.04805(12) 0.0766(9) Uani 1 1 d . . . . .
F00M F 0.25596(8) 0.7983(4) 0.26370(15) 0.0833(10) Uani 1 1 d . . . . .
O1 O 0.44193(7) 0.1944(3) 0.52295(12) 0.0453(6) Uani 1 1 d . . . . .
N1 N 0.44034(7) 0.1548(2) 0.38125(13) 0.0292(5) Uani 1 1 d . . . . .
C00P C 0.39754(8) 0.2534(3) 0.41288(15) 0.0278(6) Uani 1 1 d . . . . .
C00Q C 0.41622(8) 0.2428(3) 0.37397(15) 0.0267(6) Uani 1 1 d . . . . .
F00R F 0.29516(9) 0.7148(4) 0.35533(14) 0.1033(14) Uani 1 1 d . . . . .
C00S C 0.43349(8) 0.5866(3) 0.41573(16) 0.0305(6) Uani 1 1 d . . . . .
C00T C 0.44473(8) 0.6017(3) 0.32019(17) 0.0328(7) Uani 1 1 d . . . . .
C00U C 0.45639(8) 0.6107(3) 0.39037(17) 0.0344(7) Uani 1 1 d . . . . .
H00U H 0.480410 0.633697 0.421300 0.041 Uiso 1 1 calc R U . . .
C00V C 0.30061(8) 0.6763(3) 0.25762(16) 0.0333(7) Uani 1 1 d . . . . .
C00X C 0.43160(8) 0.2805(3) 0.29759(16) 0.0319(7) Uani 1 1 d . . . . .
H00X H 0.433234 0.318276 0.260744 0.038 Uiso 1 1 calc R U . . .
C00Y C 0.34468(11) 0.3520(3) 0.11638(17) 0.0381(8) Uani 1 1 d . . . . .
C00Z C 0.38104(9) 0.2323(3) 0.49929(16) 0.0342(7) Uani 1 1 d . . . . .
C010 C 0.45021(9) 0.1794(3) 0.33318(17) 0.0336(7) Uani 1 1 d . . . . .
H010 H 0.467001 0.134181 0.325951 0.040 Uiso 1 1 calc R U . . .
C011 C 0.31369(8) 0.7175(3) 0.16608(15) 0.0298(6) Uani 1 1 d . . . . .
C012 C 0.35219(8) 0.3101(3) 0.43842(16) 0.0302(6) Uani 1 1 d . . . . .
F013 F 0.49710(10) 0.7046(5) 0.33677(18) 0.1187(17) Uani 1 1 d . . . . .
F014 F 0.49110(12) 0.5233(4) 0.3063(3) 0.1230(19) Uani 1 1 d . . . . .
C015 C 0.44820(10) 0.6020(4) 0.49362(18) 0.0439(8) Uani 1 1 d . . . . .
C016 C 0.47284(10) 0.6226(4) 0.2976(2) 0.0453(9) Uani 1 1 d . . . . .
C017 C 0.29258(8) 0.7347(3) 0.19631(17) 0.0349(7) Uani 1 1 d . . . . .
H017 H 0.272295 0.787353 0.174621 0.042 Uiso 1 1 calc R U . . .
C018 C 0.29049(9) 0.4012(3) 0.11757(18) 0.0409(8) Uani 1 1 d . . . . .
C019 C 0.30279(10) 0.7851(4) 0.09816(18) 0.0424(8) Uani 1 1 d . . . . .
C01A C 0.38139(11) 0.8706(4) 0.3149(2) 0.0489(9) Uani 1 1 d . . . . .
H01R H 0.397961 0.804192 0.333595 0.059 Uiso 1 1 calc R U . . .
C01B C 0.36263(13) 0.2917(4) 0.0792(2) 0.0521(10) Uani 1 1 d . . . . .
C01C C 0.35206(10) 0.4478(3) 0.45360(18) 0.0389(7) Uani 1 1 d . . . . .
H01A H 0.376400 0.480611 0.473849 0.058 Uiso 1 1 calc R U . . .
H01B H 0.343180 0.459365 0.486094 0.058 Uiso 1 1 calc R U . . .
H01C H 0.336518 0.492118 0.410630 0.058 Uiso 1 1 calc R U . . .
C01D C 0.31417(9) 0.2599(4) 0.40628(18) 0.0398(8) Uani 1 1 d . . . . .
H01D H 0.298126 0.312771 0.367493 0.060 Uiso 1 1 calc R U . . .
H01E H 0.306495 0.259431 0.440970 0.060 Uiso 1 1 calc R U . . .
H01F H 0.313485 0.175151 0.389739 0.060 Uiso 1 1 calc R U . . .
C01F C 0.45364(8) 0.0462(3) 0.42687(16) 0.0308(6) Uani 1 1 d . . . . .
H01G H 0.449907 -0.029302 0.398819 0.037 Uiso 1 1 calc R U . . .
H01H H 0.439938 0.036581 0.451484 0.037 Uiso 1 1 calc R U . . .
C01G C 0.30798(11) 0.3651(4) 0.08234(18) 0.0448(9) Uani 1 1 d . . . . .
H01I H 0.294582 0.349069 0.034206 0.054 Uiso 1 1 calc R U . . .
C01H C 0.49299(8) 0.0593(3) 0.47899(17) 0.0313(6) Uani 1 1 d . . . . .
H01J H 0.496512 0.129781 0.510200 0.038 Uiso 1 1 calc R U . . .
H01K H 0.506501 0.076844 0.454672 0.038 Uiso 1 1 calc R U . . .
C01I C 0.38048(10) 0.9420(4) 0.2629(2) 0.0474(9) Uani 1 1 d . . . . .
F01J F 0.25547(11) 0.6059(4) 0.2770(3) 0.1263(17) Uani 1 1 d . . . . .
C01K C 0.33333(12) 1.0625(5) 0.2615(3) 0.0663(14) Uani 1 1 d . . . . .
H01S H 0.316975 1.129599 0.243185 0.080 Uiso 1 1 calc R U . . .
C01L C 0.35619(12) 1.0394(4) 0.2366(3) 0.0577(11) Uani 1 1 d . . . . .
H01T H 0.355455 1.090381 0.201186 0.069 Uiso 1 1 calc R U . . .
C01M C 0.39604(11) 0.2916(4) 0.57039(18) 0.0452(9) Uani 1 1 d . . . . .
H01L H 0.414263 0.237221 0.605170 0.068 Uiso 1 1 calc R U . . .
H01M H 0.376726 0.303893 0.581015 0.068 Uiso 1 1 calc R U . . .
H01N H 0.406760 0.371959 0.570661 0.068 Uiso 1 1 calc R U . . .
C01N C 0.37043(12) 0.0975(4) 0.5009(2) 0.0455(9) Uani 1 1 d . . . . .
H01O H 0.3632(13) 0.056(5) 0.455(3) 0.068 Uiso 1 1 d . U . . .
H01P H 0.3519(14) 0.098(5) 0.514(3) 0.068 Uiso 1 1 d . U . . .
H01Q H 0.3883(14) 0.049(5) 0.533(3) 0.068 Uiso 1 1 d . U . . .
C01Q C 0.27624(11) 0.6989(5) 0.2886(2) 0.0560(11) Uani 1 1 d . . . . .
C01R C 0.35858(13) 0.8943(5) 0.3402(2) 0.0617(12) Uani 1 1 d . . . . .
H01U H 0.359803 0.845231 0.376653 0.074 Uiso 1 1 calc R U . . .
C01S C 0.33372(15) 0.9900(5) 0.3124(3) 0.0689(15) Uani 1 1 d . . . . .
H01V H 0.317321 1.004840 0.328403 0.083 Uiso 1 1 calc R U . . .
C01V C 0.40503(12) 0.9136(5) 0.2343(3) 0.0628(12) Uani 1 1 d . . . . .
H01W H 0.429888 0.916201 0.271635 0.094 Uiso 1 1 calc R U . . .
H01X H 0.401473 0.975351 0.199176 0.094 Uiso 1 1 calc R U . . .
H01Y H 0.399629 0.830784 0.213390 0.094 Uiso 1 1 calc R U . . .
C2 C 0.24993(12) 0.4079(6) 0.0772(2) 0.0747(14) Uani 1 1 d D U . . .
F2 F 0.23760(10) 0.2916(4) 0.0763(2) 0.1263(16) Uani 1 1 d D U . . .
F1 F 0.23709(9) 0.4107(4) 0.00885(17) 0.1097(14) Uani 1 1 d D . . . .
F3 F 0.23501(10) 0.4570(5) 0.1089(3) 0.083(2) Uani 0.687(10) 1 d D . P A 2
F4 F 0.2394(2) 0.5301(8) 0.0706(5) 0.068(3) Uani 0.313(10) 1 d D U P A 1
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'
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
_geom_angle_publ_flag
O6 Gd1 N2 73.98(8) . . ?
O2 Gd1 O6 81.31(7) . . ?
O2 Gd1 O7 142.12(7) . . ?
O2 Gd1 O5 141.49(7) . . ?
O2 Gd1 N2 70.50(8) . . ?
O2 Gd1 O3 76.51(8) . . ?
O7 Gd1 O6 112.56(8) . . ?
O7 Gd1 N2 146.10(8) . . ?
O7 Gd1 O3 74.13(8) . . ?
O5 Gd1 O6 71.81(7) . . ?
O5 Gd1 O7 75.22(7) . . ?
O5 Gd1 N2 75.80(8) . . ?
O5 Gd1 O3 138.27(8) . . ?
O8 Gd1 O6 75.80(7) . . ?
O8 Gd1 O2 77.29(8) . . ?
O8 Gd1 O7 72.84(8) . . ?
O8 Gd1 O5 120.16(8) . . ?
O8 Gd1 O4 144.00(8) . . ?
O8 Gd1 N2 138.42(8) . . ?
O8 Gd1 O3 76.07(8) . . ?
O4 Gd1 O6 139.67(8) . . ?
O4 Gd1 O2 108.56(8) . . ?
O4 Gd1 O7 83.96(8) . . ?
O4 Gd1 O5 78.01(8) . . ?
O4 Gd1 N2 73.13(8) . . ?
O4 Gd1 O3 71.23(9) . . ?
O3 Gd1 O6 147.29(8) . . ?
O3 Gd1 N2 119.29(9) . . ?
C00S O6 Gd1 133.3(2) . . ?
N4 O2 Gd1 126.89(17) . . ?
C011 O7 Gd1 131.1(2) . . ?
C00T O5 Gd1 134.4(2) . . ?
C00V O8 Gd1 133.1(2) . . ?
C00Y O4 Gd1 135.8(2) . . ?
C00Q N2 Gd1 129.7(2) . . ?
C00Q N2 C00X 105.5(3) . . ?
C00X N2 Gd1 124.1(2) . . ?
C018 O3 Gd1 132.6(2) . . ?
O1 N3 C00P 125.5(3) . . ?
O1 N3 C00Z 122.8(3) . . ?
C00P N3 C00Z 111.6(2) . . ?
O2 N4 C00P 125.7(2) . . ?
O2 N4 C012 120.7(2) . . ?
C00P N4 C012 113.4(2) . . ?
C00Q N1 C010 106.8(3) . . ?
C00Q N1 C01F 130.8(3) . . ?
C010 N1 C01F 122.3(3) . . ?
N3 C00P C00Q 127.7(3) . . ?
N4 C00P N3 108.9(3) . . ?
N4 C00P C00Q 123.4(3) . . ?
N2 C00Q N1 111.0(3) . . ?
N2 C00Q C00P 122.0(3) . . ?
N1 C00Q C00P 127.0(3) . . ?
O6 C00S C00U 128.5(3) . . ?
O6 C00S C015 113.9(3) . . ?
C00U C00S C015 117.6(3) . . ?
O5 C00T C00U 128.6(3) . . ?
O5 C00T C016 114.4(3) . . ?
C00U C00T C016 116.9(3) . . ?
C00S C00U C00T 120.9(3) . . ?
C00S C00U H00U 119.6 . . ?
C00T C00U H00U 119.6 . . ?
O8 C00V C017 127.9(3) . . ?
O8 C00V C01Q 113.4(3) . . ?
C017 C00V C01Q 118.7(3) . . ?
N2 C00X H00X 125.2 . . ?
C010 C00X N2 109.6(3) . . ?
C010 C00X H00X 125.2 . . ?
O4 C00Y C01B 113.3(3) . . ?
O4 C00Y C01G 127.1(3) . . ?
C01G C00Y C01B 119.5(3) . . ?
N3 C00Z C012 101.2(2) . . ?
N3 C00Z C01M 108.8(3) . . ?
N3 C00Z C01N 105.6(3) . . ?
C01M C00Z C012 115.2(3) . . ?
C01M C00Z C01N 110.6(3) . . ?
C01N C00Z C012 114.4(3) . . ?
N1 C010 H010 126.5 . . ?
C00X C010 N1 107.1(3) . . ?
C00X C010 H010 126.5 . . ?
O7 C011 C017 128.4(3) . . ?
O7 C011 C019 114.0(3) . . ?
C017 C011 C019 117.6(3) . . ?
N4 C012 C00Z 101.3(2) . . ?
N4 C012 C01C 106.7(3) . . ?
N4 C012 C01D 108.6(3) . . ?
C01C C012 C00Z 114.9(3) . . ?
C01C C012 C01D 109.2(3) . . ?
C01D C012 C00Z 115.3(3) . . ?
F007 C015 C00S 113.9(3) . . ?
F00C C015 F007 106.5(3) . . ?
F00C C015 C00S 110.3(3) . . ?
F00J C015 F007 108.1(3) . . ?
F00J C015 F00C 107.1(4) . . ?
F00J C015 C00S 110.6(3) . . ?
F00E C016 C00T 113.6(3) . . ?
F00E C016 F013 104.9(4) . . ?
F00E C016 F014 111.9(4) . . ?
F013 C016 C00T 112.0(3) . . ?
F014 C016 C00T 110.5(3) . . ?
F014 C016 F013 103.5(4) . . ?
C00V C017 C011 121.0(3) . . ?
C00V C017 H017 119.5 . . ?
C011 C017 H017 119.5 . . ?
O3 C018 C01G 127.8(3) . . ?
O3 C018 C2 114.4(4) . . ?
C01G C018 C2 117.7(3) . . ?
F009 C019 C011 111.8(3) . . ?
F00D C019 F009 107.2(3) . . ?
F00D C019 F00L 107.6(3) . . ?
F00D C019 C011 114.0(3) . . ?
F00L C019 F009 105.7(3) . . ?
F00L C019 C011 110.1(3) . . ?
C01I C01A H01R 119.6 . . ?
C01I C01A C01R 120.8(4) . . ?
C01R C01A H01R 119.6 . . ?
F00F C01B F00G 106.9(4) . . ?
F00F C01B F00H 107.7(4) . . ?
F00F C01B C00Y 111.6(3) . . ?
F00G C01B F00H 107.4(3) . . ?
F00G C01B C00Y 113.1(4) . . ?
F00H C01B C00Y 109.8(3) . . ?
C012 C01C H01A 109.5 . . ?
C012 C01C H01B 109.5 . . ?
C012 C01C H01C 109.5 . . ?
H01A C01C H01B 109.5 . . ?
H01A C01C H01C 109.5 . . ?
H01B C01C H01C 109.5 . . ?
C012 C01D H01D 109.5 . . ?
C012 C01D H01E 109.5 . . ?
C012 C01D H01F 109.5 . . ?
H01D C01D H01E 109.5 . . ?
H01D C01D H01F 109.5 . . ?
H01E C01D H01F 109.5 . . ?
N1 C01F H01G 109.4 . . ?
N1 C01F H01H 109.4 . . ?
N1 C01F C01H 111.2(3) . . ?
H01G C01F H01H 108.0 . . ?
C01H C01F H01G 109.4 . . ?
C01H C01F H01H 109.4 . . ?
C00Y C01G C018 120.8(3) . . ?
C00Y C01G H01I 119.6 . . ?
C018 C01G H01I 119.6 . . ?
C01F C01H C01H 110.3(3) . 5_656 ?
C01F C01H H01J 109.6 . . ?
C01F C01H H01K 109.6 . . ?
C01H C01H H01J 109.6 5_656 . ?
C01H C01H H01K 109.6 5_656 . ?
H01J C01H H01K 108.1 . . ?
C01A C01I C01L 118.7(4) . . ?
C01A C01I C01V 120.5(4) . . ?
C01L C01I C01V 120.8(4) . . ?
C01L C01K H01S 119.5 . . ?
C01S C01K H01S 119.5 . . ?
C01S C01K C01L 120.9(5) . . ?
C01I C01L H01T 119.7 . . ?
C01K C01L C01I 120.5(5) . . ?
C01K C01L H01T 119.7 . . ?
C00Z C01M H01L 109.5 . . ?
C00Z C01M H01M 109.5 . . ?
C00Z C01M H01N 109.5 . . ?
H01L C01M H01M 109.5 . . ?
H01L C01M H01N 109.5 . . ?
H01M C01M H01N 109.5 . . ?
C00Z C01N H01O 110(3) . . ?
C00Z C01N H01P 108(3) . . ?
C00Z C01N H01Q 115(3) . . ?
H01O C01N H01P 114(4) . . ?
H01O C01N H01Q 105(4) . . ?
H01P C01N H01Q 105(4) . . ?
F00M C01Q C00V 113.4(4) . . ?
F00R C01Q F00M 106.5(4) . . ?
F00R C01Q C00V 110.6(3) . . ?
F01J C01Q F00M 107.4(4) . . ?
F01J C01Q F00R 108.3(5) . . ?
F01J C01Q C00V 110.4(4) . . ?
C01A C01R H01U 119.9 . . ?
C01A C01R C01S 120.2(5) . . ?
C01S C01R H01U 119.9 . . ?
C01K C01S C01R 118.9(5) . . ?
C01K C01S H01V 120.6 . . ?
C01R C01S H01V 120.6 . . ?
C01I C01V H01W 109.5 . . ?
C01I C01V H01X 109.5 . . ?
C01I C01V H01Y 109.5 . . ?
H01W C01V H01X 109.5 . . ?
H01W C01V H01Y 109.5 . . ?
H01X C01V H01Y 109.5 . . ?
F2 C2 C018 106.9(5) . . ?
F2 C2 F4 140.9(6) . . ?
F1 C2 C018 112.5(4) . . ?
F1 C2 F2 93.7(4) . . ?
F1 C2 F4 85.8(5) . . ?
F3 C2 C018 115.8(4) . . ?
F3 C2 F2 95.2(5) . . ?
F3 C2 F1 125.5(5) . . ?
F4 C2 C018 109.3(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 O6 2.411(2) . ?
Gd1 O2 2.366(2) . ?
Gd1 O7 2.372(2) . ?
Gd1 O5 2.370(2) . ?
Gd1 O8 2.326(2) . ?
Gd1 O4 2.345(2) . ?
Gd1 N2 2.520(2) . ?
Gd1 O3 2.388(2) . ?
O6 C00S 1.255(4) . ?
O2 N4 1.296(3) . ?
O7 C011 1.253(4) . ?
O5 C00T 1.247(4) . ?
O8 C00V 1.250(4) . ?
F007 C015 1.326(4) . ?
O4 C00Y 1.254(4) . ?
F009 C019 1.326(5) . ?
N2 C00Q 1.329(4) . ?
N2 C00X 1.370(4) . ?
O3 C018 1.252(4) . ?
F00C C015 1.325(5) . ?
F00D C019 1.314(4) . ?
F00E C016 1.270(4) . ?
F00F C01B 1.311(5) . ?
F00G C01B 1.329(5) . ?
F00H C01B 1.331(5) . ?
N3 O1 1.268(4) . ?
N3 C00P 1.357(4) . ?
N3 C00Z 1.509(4) . ?
F00J C015 1.314(5) . ?
N4 C00P 1.335(4) . ?
N4 C012 1.498(4) . ?
F00L C019 1.325(5) . ?
F00M C01Q 1.320(5) . ?
N1 C00Q 1.356(4) . ?
N1 C010 1.360(4) . ?
N1 C01F 1.470(4) . ?
C00P C00Q 1.450(4) . ?
F00R C01Q 1.307(5) . ?
C00S C00U 1.383(5) . ?
C00S C015 1.536(5) . ?
C00T C00U 1.391(5) . ?
C00T C016 1.541(5) . ?
C00U H00U 0.9500 . ?
C00V C017 1.385(5) . ?
C00V C01Q 1.535(5) . ?
C00X H00X 0.9500 . ?
C00X C010 1.354(4) . ?
C00Y C01B 1.530(5) . ?
C00Y C01G 1.382(5) . ?
C00Z C012 1.557(4) . ?
C00Z C01M 1.526(5) . ?
C00Z C01N 1.529(5) . ?
C010 H010 0.9500 . ?
C011 C017 1.386(5) . ?
C011 C019 1.531(4) . ?
C012 C01C 1.524(5) . ?
C012 C01D 1.526(4) . ?
F013 C016 1.318(5) . ?
F014 C016 1.285(5) . ?
C017 H017 0.9500 . ?
C018 C01G 1.387(6) . ?
C018 C2 1.521(6) . ?
C01A H01R 0.9500 . ?
C01A C01I 1.376(6) . ?
C01A C01R 1.376(6) . ?
C01C H01A 0.9800 . ?
C01C H01B 0.9800 . ?
C01C H01C 0.9800 . ?
C01D H01D 0.9800 . ?
C01D H01E 0.9800 . ?
C01D H01F 0.9800 . ?
C01F H01G 0.9900 . ?
C01F H01H 0.9900 . ?
C01F C01H 1.516(4) . ?
C01G H01I 0.9500 . ?
C01H C01H 1.523(6) 5_656 ?
C01H H01J 0.9900 . ?
C01H H01K 0.9900 . ?
C01I C01L 1.391(6) . ?
C01I C01V 1.513(6) . ?
F01J C01Q 1.282(6) . ?
C01K H01S 0.9500 . ?
C01K C01L 1.371(7) . ?
C01K C01S 1.370(8) . ?
C01L H01T 0.9500 . ?
C01M H01L 0.9800 . ?
C01M H01M 0.9800 . ?
C01M H01N 0.9800 . ?
C01N H01O 1.02(5) . ?
C01N H01P 0.97(5) . ?
C01N H01Q 0.92(6) . ?
C01R H01U 0.9500 . ?
C01R C01S 1.393(8) . ?
C01S H01V 0.9500 . ?
C01V H01W 0.9800 . ?
C01V H01X 0.9800 . ?
C01V H01Y 0.9800 . ?
C2 F2 1.357(6) . ?
C2 F1 1.340(5) . ?
C2 F3 1.281(6) . ?
C2 F4 1.377(9) . ?
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
Gd1 O6 C00S C00U 10.7(5) . . . . ?
Gd1 O6 C00S C015 -170.0(2) . . . . ?
Gd1 O2 N4 C00P -48.9(4) . . . . ?
Gd1 O2 N4 C012 125.3(2) . . . . ?
Gd1 O7 C011 C017 17.9(5) . . . . ?
Gd1 O7 C011 C019 -161.0(2) . . . . ?
Gd1 O5 C00T C00U -14.7(6) . . . . ?
Gd1 O5 C00T C016 162.6(2) . . . . ?
Gd1 O8 C00V C017 -18.4(6) . . . . ?
Gd1 O8 C00V C01Q 160.5(3) . . . . ?
Gd1 O4 C00Y C01B 174.8(2) . . . . ?
Gd1 O4 C00Y C01G -7.9(6) . . . . ?
Gd1 N2 C00Q N1 169.7(2) . . . . ?
Gd1 N2 C00Q C00P -7.9(4) . . . . ?
Gd1 N2 C00X C010 -170.8(2) . . . . ?
Gd1 O3 C018 C01G 20.8(6) . . . . ?
Gd1 O3 C018 C2 -161.6(3) . . . . ?
O6 C00S C00U C00T 0.9(6) . . . . ?
O6 C00S C015 F007 -179.7(3) . . . . ?
O6 C00S C015 F00C 60.6(4) . . . . ?
O6 C00S C015 F00J -57.7(4) . . . . ?
O2 N4 C00P N3 175.8(3) . . . . ?
O2 N4 C00P C00Q -0.8(5) . . . . ?
O2 N4 C012 C00Z 172.5(3) . . . . ?
O2 N4 C012 C01C -67.0(3) . . . . ?
O2 N4 C012 C01D 50.7(4) . . . . ?
O7 C011 C017 C00V 0.9(6) . . . . ?
O7 C011 C019 F009 -55.1(4) . . . . ?
O7 C011 C019 F00D -176.9(3) . . . . ?
O7 C011 C019 F00L 62.1(4) . . . . ?
O5 C00T C00U C00S 0.9(6) . . . . ?
O5 C00T C016 F00E 30.3(5) . . . . ?
O5 C00T C016 F013 148.9(4) . . . . ?
O5 C00T C016 F014 -96.3(5) . . . . ?
O8 C00V C017 C011 -1.1(6) . . . . ?
O8 C00V C01Q F00M 162.9(4) . . . . ?
O8 C00V C01Q F00R 43.4(5) . . . . ?
O8 C00V C01Q F01J -76.5(5) . . . . ?
O4 C00Y C01B F00F -45.9(4) . . . . ?
O4 C00Y C01B F00G -166.6(3) . . . . ?
O4 C00Y C01B F00H 73.5(5) . . . . ?
O4 C00Y C01G C018 -7.2(6) . . . . ?
N2 C00X C010 N1 0.0(4) . . . . ?
O3 C018 C01G C00Y 0.3(6) . . . . ?
O3 C018 C2 F2 -93.7(5) . . . . ?
O3 C018 C2 F1 164.8(4) . . . . ?
O3 C018 C2 F3 11.0(7) . . . . ?
O3 C018 C2 F4 71.3(6) . . . . ?
N3 C00P C00Q N2 -147.0(3) . . . . ?
N3 C00P C00Q N1 35.8(5) . . . . ?
N3 C00Z C012 N4 17.3(3) . . . . ?
N3 C00Z C012 C01C -97.3(3) . . . . ?
N3 C00Z C012 C01D 134.3(3) . . . . ?
N4 C00P C00Q N2 29.0(5) . . . . ?
N4 C00P C00Q N1 -148.2(3) . . . . ?
O1 N3 C00P N4 -171.9(3) . . . . ?
O1 N3 C00P C00Q 4.6(6) . . . . ?
O1 N3 C00Z C012 164.7(3) . . . . ?
O1 N3 C00Z C01M 43.0(4) . . . . ?
O1 N3 C00Z C01N -75.7(4) . . . . ?
N1 C01F C01H C01H -174.5(3) . . . 5_656 ?
C00P N3 C00Z C012 -18.7(4) . . . . ?
C00P N3 C00Z C01M -140.4(3) . . . . ?
C00P N3 C00Z C01N 100.8(3) . . . . ?
C00P N4 C012 C00Z -12.6(3) . . . . ?
C00P N4 C012 C01C 107.9(3) . . . . ?
C00P N4 C012 C01D -134.5(3) . . . . ?
C00Q N2 C00X C010 0.6(4) . . . . ?
C00Q N1 C010 C00X -0.7(4) . . . . ?
C00Q N1 C01F C01H -114.3(4) . . . . ?
C00U C00S C015 F007 -0.3(5) . . . . ?
C00U C00S C015 F00C -120.0(4) . . . . ?
C00U C00S C015 F00J 121.7(4) . . . . ?
C00U C00T C016 F00E -152.0(4) . . . . ?
C00U C00T C016 F013 -33.4(5) . . . . ?
C00U C00T C016 F014 81.4(5) . . . . ?
C00X N2 C00Q N1 -1.1(4) . . . . ?
C00X N2 C00Q C00P -178.6(3) . . . . ?
C00Z N3 C00P N4 11.7(4) . . . . ?
C00Z N3 C00P C00Q -171.8(3) . . . . ?
C010 N1 C00Q N2 1.1(4) . . . . ?
C010 N1 C00Q C00P 178.5(3) . . . . ?
C010 N1 C01F C01H 69.6(4) . . . . ?
C012 N4 C00P N3 1.3(4) . . . . ?
C012 N4 C00P C00Q -175.4(3) . . . . ?
C015 C00S C00U C00T -178.4(3) . . . . ?
C016 C00T C00U C00S -176.4(3) . . . . ?
C017 C00V C01Q F00M -18.0(6) . . . . ?
C017 C00V C01Q F00R -137.5(4) . . . . ?
C017 C00V C01Q F01J 102.6(5) . . . . ?
C017 C011 C019 F009 125.9(4) . . . . ?
C017 C011 C019 F00D 4.1(5) . . . . ?
C017 C011 C019 F00L -116.9(4) . . . . ?
C019 C011 C017 C00V 179.7(3) . . . . ?
C01A C01I C01L C01K -0.9(6) . . . . ?
C01A C01R C01S C01K -2.4(7) . . . . ?
C01B C00Y C01G C018 169.9(3) . . . . ?
C01F N1 C00Q N2 -175.4(3) . . . . ?
C01F N1 C00Q C00P 2.0(5) . . . . ?
C01F N1 C010 C00X 176.2(3) . . . . ?
C01G C00Y C01B F00F 136.6(4) . . . . ?
C01G C00Y C01B F00G 15.9(5) . . . . ?
C01G C00Y C01B F00H -104.0(4) . . . . ?
C01G C018 C2 F2 84.2(5) . . . . ?
C01G C018 C2 F1 -17.3(6) . . . . ?
C01G C018 C2 F3 -171.2(5) . . . . ?
C01G C018 C2 F4 -110.8(6) . . . . ?
C01I C01A C01R C01S 1.1(6) . . . . ?
C01L C01K C01S C01R 1.9(7) . . . . ?
C01M C00Z C012 N4 134.4(3) . . . . ?
C01M C00Z C012 C01C 19.8(4) . . . . ?
C01M C00Z C012 C01D -108.5(4) . . . . ?
C01N C00Z C012 N4 -95.7(3) . . . . ?
C01N C00Z C012 C01C 149.7(3) . . . . ?
C01N C00Z C012 C01D 21.3(4) . . . . ?
C01Q C00V C017 C011 -180.0(4) . . . . ?
C01R C01A C01I C01L 0.5(6) . . . . ?
C01R C01A C01I C01V -178.6(4) . . . . ?
C01S C01K C01L C01I -0.3(7) . . . . ?
C01V C01I C01L C01K 178.1(4) . . . . ?
C2 C018 C01G C00Y -177.3(4) . . . . ?
