#------------------------------------------------------------------------------
#$Date: 2019-11-24 06:04:56 +0200 (Sun, 24 Nov 2019) $
#$Revision: 236897 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/98/4349863.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_4349863
loop_
_publ_author_name
'Zhang, Wan-Ying'
'Zhang, Yi-Quan'
'Jiang, Shang-Da'
'Sun, Wen-Bin'
'Li, Hong-Feng'
'Wang, Bing-Wu'
'Chen, Peng'
'Yan, Peng-Fei'
'Gao, Song'
_publ_section_title
;
 Dramatic impact of the lattice solvent on the dynamic magnetic relaxation
 of dinuclear dysprosium single-molecule magnets
;
_journal_issue                   7
_journal_name_full               'Inorganic Chemistry Frontiers'
_journal_page_first              1575
_journal_paper_doi               10.1039/C8QI00266E
_journal_volume                  5
_journal_year                    2018
_chemical_formula_moiety         'C76 H62 Gd2 O14, 4(C H Cl3)'
_chemical_formula_sum            'C80 H66 Cl12 Gd2 O14'
_chemical_formula_weight         1991.22
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2018-04-16
_audit_creation_method
;
Olex2 1.2
(compiled 2018.04.03 svn.r3497 for OlexSys, GUI svn.r5486)
;
_audit_update_record
;
2018-04-18 deposited with the CCDC.
2018-05-02 downloaded from the CCDC.
;
_cell_angle_alpha                102.86
_cell_angle_beta                 91.29
_cell_angle_gamma                108.64
_cell_formula_units_Z            1
_cell_length_a                   11.765
_cell_length_b                   13.856
_cell_length_c                   14.010
_cell_measurement_reflns_used    5596
_cell_measurement_temperature    293
_cell_measurement_theta_max      29.0510
_cell_measurement_theta_min      3.0304
_cell_volume                     2098.903
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      293
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.823
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -28.00   38.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       17.8540  -57.0000 -180.0000 66

#__ type_ start__ end____ width___ exp.time_
  2 omega  -39.00   35.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       17.8540  -57.0000  -30.0000 74

#__ type_ start__ end____ width___ exp.time_
  3 omega   -3.00   41.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       17.8540   57.0000  -30.0000 44

#__ type_ start__ end____ width___ exp.time_
  4 omega  -49.00   -3.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       17.8540  -57.0000   60.0000 46

#__ type_ start__ end____ width___ exp.time_
  5 omega  -47.00   42.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       17.8540  -38.0000   90.0000 89

#__ type_ start__ end____ width___ exp.time_
  6 omega  -25.00   14.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.1040  -99.0000   60.0000 39

#__ type_ start__ end____ width___ exp.time_
  7 omega  -14.00   23.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.1040  -99.0000    0.0000 37
;
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_orient_matrix_UB_11      0.0397660000
_diffrn_orient_matrix_UB_12      0.0482502000
_diffrn_orient_matrix_UB_13      -0.0064899000
_diffrn_orient_matrix_UB_21      -0.0052000000
_diffrn_orient_matrix_UB_22      -0.0220125000
_diffrn_orient_matrix_UB_23      -0.0513765000
_diffrn_orient_matrix_UB_31      -0.0498246000
_diffrn_orient_matrix_UB_32      0.0169838000
_diffrn_orient_matrix_UB_33      -0.0066269000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.710
_diffrn_reflns_av_R_equivalents  0.0328
_diffrn_reflns_av_unetI/netI     0.0523
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.823
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            16631
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.823
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         29.082
_diffrn_reflns_theta_min         3.033
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    2.008
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73274
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear whiteish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.575
_exptl_crystal_description       block
_exptl_crystal_F_000             990
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_refine_diff_density_max         2.209
_refine_diff_density_min         -0.864
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     489
_refine_ls_number_reflns         9287
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0599
_refine_ls_R_factor_gt           0.0431
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0478P)²+2.6580P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1018
_refine_ls_wR_factor_ref         0.1166
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7679
_reflns_number_total             9287
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8qi00266e2.cif
_cod_data_source_block           1_CCDC2
_cod_original_cell_volume        2098.7
_cod_database_code               4349863
_shelx_shelxl_version_number     2014/7
_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   0.840
_shelx_estimated_absorpt_t_min   0.795
_reflns_odcompleteness_completeness 98.70
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C40(H40), C39(H39)
2.b Aromatic/amide H refined with riding coordinates:
 C16(H16), C31(H31), C3(H3), C13(H13), C19(H19), C24(H24), C9(H9), C28(H28),
 C25(H25), C20(H20), C5(H5), C12(H12), C38(H38), C26(H26), C27(H27), C21(H21),
 C11(H11), C4(H4), C23(H23), C10(H10), C22(H22), C34(H34), C37(H37), C35(H35),
 C36(H36)
2.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C1(H1A,H1B,H1C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
Gd1 Gd 0.45136(2) 0.56666(2) 0.40570(2) 0.03595(8) Uani 1 1 d .
O2 O 0.5631(3) 0.4625(2) 0.4373(2) 0.0386(7) Uani 1 1 d .
O5 O 0.2807(3) 0.4190(2) 0.3421(2) 0.0444(7) Uani 1 1 d .
O4 O 0.3564(3) 0.6007(2) 0.2768(2) 0.0458(8) Uani 1 1 d .
O3 O 0.7409(3) 0.4109(3) 0.5046(2) 0.0478(8) Uani 1 1 d .
O1 O 0.5234(3) 0.4629(3) 0.2522(2) 0.0478(8) Uani 1 1 d .
Cl5 Cl -0.2174(3) -0.3744(3) 0.0438(2) 0.1591(12) Uani 1 1 d .
O6 O 0.6431(3) 0.6666(2) 0.3813(3) 0.0477(8) Uani 1 1 d .
O7 O 0.4856(3) 0.7387(3) 0.4895(3) 0.0513(8) Uani 1 1 d .
C2 C 0.6229(4) 0.4362(4) 0.2757(4) 0.0437(11) Uani 1 1 d .
Cl4 Cl -0.1074(5) -0.1576(3) 0.0610(4) 0.215(2) Uani 1 1 d .
C7 C 0.6375(4) 0.4363(3) 0.3744(3) 0.0378(9) Uani 1 1 d .
C14 C 0.2400(5) 0.6151(4) 0.1458(3) 0.0445(11) Uani 1 1 d .
C6 C 0.7348(4) 0.4101(4) 0.4056(3) 0.0418(10) Uani 1 1 d .
Cl6 Cl -0.3258(4) -0.2292(5) 0.1424(4) 0.257(3) Uani 1 1 d .
C16 C 0.1767(4) 0.4591(4) 0.2193(4) 0.0448(11) Uani 1 1 d .
H16 H 0.1072 0.4342 0.1756 0.054 Uiso 1 1 calc R
C15 C 0.2598(4) 0.5557(4) 0.2185(3) 0.0401(10) Uani 1 1 d .
C17 C 0.1906(4) 0.3964(3) 0.2818(3) 0.0397(10) Uani 1 1 d .
C31 C 0.6871(5) 0.8362(4) 0.4819(4) 0.0528(12) Uani 1 1 d .
H31 H 0.7475 0.9006 0.5057 0.063 Uiso 1 1 calc R
C30 C 0.7157(4) 0.7582(4) 0.4168(3) 0.0417(10) Uani 1 1 d .
C32 C 0.5737(5) 0.8239(4) 0.5139(4) 0.0506(12) Uani 1 1 d .
C18 C 0.0920(4) 0.2957(4) 0.2797(4) 0.0430(10) Uani 1 1 d .
C29 C 0.8396(4) 0.7787(4) 0.3842(3) 0.0442(10) Uani 1 1 d .
C3 C 0.7003(5) 0.4118(5) 0.2104(4) 0.0617(15) Uani 1 1 d .
H3 H 0.6888 0.4123 0.1446 0.074 Uiso 1 1 calc R
C13 C 0.1287(5) 0.6016(5) 0.1013(4) 0.0583(14) Uani 1 1 d .
H13 H 0.0607 0.5511 0.1141 0.070 Uiso 1 1 calc R
C19 C 0.0164(5) 0.2361(4) 0.1956(4) 0.0579(14) Uani 1 1 d .
H19 H 0.0252 0.2584 0.1375 0.069 Uiso 1 1 calc R
C24 C 0.8786(4) 0.6941(4) 0.3488(4) 0.0495(12) Uani 1 1 d .
H24 H 0.8291 0.6264 0.3480 0.059 Uiso 1 1 calc R
C9 C 0.3390(6) 0.6880(5) 0.1223(5) 0.0699(17) Uani 1 1 d .
H9 H 0.4155 0.6976 0.1503 0.084 Uiso 1 1 calc R
C8 C 0.8215(6) 0.3657(6) 0.5388(5) 0.078(2) Uani 1 1 d .
H8A H 0.8135 0.3663 0.6069 0.117 Uiso 1 1 calc GR
H8B H 0.9028 0.4056 0.5315 0.117 Uiso 1 1 calc GR
H8C H 0.8028 0.2947 0.5011 0.117 Uiso 1 1 calc GR
C28 C 0.9165(5) 0.8788(4) 0.3851(4) 0.0607(14) Uani 1 1 d .
H28 H 0.8924 0.9366 0.4095 0.073 Uiso 1 1 calc R
C25 C 0.9914(5) 0.7102(5) 0.3146(5) 0.0658(15) Uani 1 1 d .
H25 H 1.0170 0.6531 0.2913 0.079 Uiso 1 1 calc R
C20 C -0.0720(6) 0.1435(5) 0.1982(6) 0.082(2) Uani 1 1 d .
H20 H -0.1228 0.1035 0.1415 0.098 Uiso 1 1 calc R
C5 C 0.8132(5) 0.3848(5) 0.3409(4) 0.0588(14) Uani 1 1 d .
H5 H 0.8772 0.3669 0.3627 0.071 Uiso 1 1 calc R
C12 C 0.1166(7) 0.6618(6) 0.0380(5) 0.0773(19) Uani 1 1 d .
H12 H 0.0405 0.6530 0.0098 0.093 Uiso 1 1 calc R
C38 C 0.6142(6) 1.0162(5) 0.5883(5) 0.0753(19) Uani 1 1 d .
H38 H 0.6793 1.0329 0.5514 0.090 Uiso 1 1 calc R
C26 C 1.0651(5) 0.8088(6) 0.3147(5) 0.0766(19) Uani 1 1 d .
H26 H 1.1401 0.8186 0.2910 0.092 Uiso 1 1 calc R
C27 C 1.0282(6) 0.8937(5) 0.3501(5) 0.0745(18) Uani 1 1 d .
H27 H 1.0784 0.9610 0.3505 0.089 Uiso 1 1 calc R
C21 C -0.0858(6) 0.1100(5) 0.2829(6) 0.087(2) Uani 1 1 d .
H21 H -0.1455 0.0472 0.2835 0.104 Uiso 1 1 calc R
C11 C 0.2154(8) 0.7342(6) 0.0166(5) 0.085(2) Uani 1 1 d .
H11 H 0.2066 0.7745 -0.0262 0.102 Uiso 1 1 calc R
C4 C 0.7965(6) 0.3862(5) 0.2442(4) 0.0681(17) Uani 1 1 d .
H4 H 0.8499 0.3699 0.2007 0.082 Uiso 1 1 calc R
C23 C 0.0773(5) 0.2601(4) 0.3653(4) 0.0590(14) Uani 1 1 d .
H23 H 0.1285 0.2989 0.4220 0.071 Uiso 1 1 calc R
C10 C 0.3261(8) 0.7476(5) 0.0572(5) 0.091(2) Uani 1 1 d .
H10 H 0.3936 0.7964 0.0418 0.109 Uiso 1 1 calc R
C1 C 0.4872(7) 0.4462(6) 0.1509(4) 0.085(2) Uani 1 1 d .
H1A H 0.4087 0.4525 0.1436 0.127 Uiso 1 1 calc GR
H1B H 0.4843 0.3772 0.1165 0.127 Uiso 1 1 calc GR
H1C H 0.5440 0.4976 0.1241 0.127 Uiso 1 1 calc GR
C22 C -0.0122(6) 0.1683(5) 0.3671(6) 0.082(2) Uani 1 1 d .
H22 H -0.0227 0.1458 0.4251 0.099 Uiso 1 1 calc R
C34 C 0.4525(6) 0.8885(6) 0.6365(6) 0.090(2) Uani 1 1 d .
H34 H 0.4066 0.8188 0.6317 0.108 Uiso 1 1 calc R
C37 C 0.5847(7) 1.0953(6) 0.6492(7) 0.099(3) Uani 1 1 d .
H37 H 0.6295 1.1651 0.6531 0.119 Uiso 1 1 calc R
C35 C 0.4240(7) 0.9695(8) 0.6999(7) 0.129(4) Uani 1 1 d .
H35 H 0.3609 0.9539 0.7389 0.155 Uiso 1 1 calc R
C40 C -0.1977(8) -0.2501(9) 0.1152(6) 0.117(3) Uani 1 1 d .
H40 H -0.1534 -0.2434 0.1777 0.140 Uiso 1 1 calc R
C36 C 0.4898(8) 1.0712(7) 0.7037(8) 0.128(4) Uani 1 1 d .
H36 H 0.4697 1.1251 0.7442 0.154 Uiso 1 1 calc R
C33 C 0.5485(5) 0.9125(4) 0.5813(4) 0.0594(15) Uani 1 1 d .
Cl1 Cl 0.3434(4) 0.2006(3) 0.2285(3) 0.1992(18) Uani 1 1 d .
Cl3 Cl 0.1812(4) 0.0039(3) 0.1370(4) 0.2033(17) Uani 1 1 d .
Cl2 Cl 0.3996(5) 0.0648(5) 0.0616(4) 0.277(3) Uani 1 1 d .
C39 C 0.3312(9) 0.0753(8) 0.1651(8) 0.124(3) Uani 1 1 d .
H39 H 0.3653 0.0437 0.2094 0.149 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'
Cl Cl 0.1484 0.1585 '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'
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
O2 Gd1 Gd1 33.46(7) . 2_666
O2 Gd1 Gd1 33.72(6) 2_666 2_666
O2 Gd1 O2 67.18(11) 2_666 .
O2 Gd1 O5 91.54(11) 2_666 .
O2 Gd1 O5 91.93(11) . .
O2 Gd1 O3 125.88(10) . 2_666
O2 Gd1 O3 63.04(10) 2_666 2_666
O2 Gd1 O1 63.54(10) . .
O2 Gd1 O1 128.53(10) 2_666 .
O5 Gd1 Gd1 92.09(7) . 2_666
O5 Gd1 O3 70.01(11) . 2_666
O5 Gd1 O1 76.44(11) . .
O4 Gd1 Gd1 164.41(8) . 2_666
O4 Gd1 O2 145.61(11) . 2_666
O4 Gd1 O2 141.23(11) . .
O4 Gd1 O5 72.55(11) . .
O4 Gd1 O3 82.73(11) . 2_666
O4 Gd1 O1 78.16(11) . .
O4 Gd1 O6 94.48(12) . .
O3 Gd1 Gd1 94.70(7) 2_666 2_666
O1 Gd1 Gd1 95.98(7) . 2_666
O1 Gd1 O3 145.06(11) . 2_666
O6 Gd1 Gd1 97.24(9) . 2_666
O6 Gd1 O2 113.52(12) . 2_666
O6 Gd1 O2 79.22(11) . .
O6 Gd1 O5 146.79(12) . .
O6 Gd1 O3 140.09(11) . 2_666
O6 Gd1 O1 70.94(11) . .
O7 Gd1 Gd1 105.82(9) . 2_666
O7 Gd1 O2 82.99(12) . 2_666
O7 Gd1 O2 125.01(11) . .
O7 Gd1 O5 135.60(11) . .
O7 Gd1 O4 87.60(12) . .
O7 Gd1 O3 68.33(11) . 2_666
O7 Gd1 O1 138.67(12) . .
O7 Gd1 O6 71.79(11) . .
Gd1 O2 Gd1 112.82(11) 2_666 .
C7 O2 Gd1 125.5(3) . 2_666
C7 O2 Gd1 121.2(3) . .
C17 O5 Gd1 136.4(3) . .
C15 O4 Gd1 137.3(3) . .
C6 O3 Gd1 114.8(2) . 2_666
C6 O3 C8 117.2(4) . .
C8 O3 Gd1 124.3(3) . 2_666
C2 O1 Gd1 113.1(3) . .
C2 O1 C1 117.3(4) . .
C1 O1 Gd1 128.7(3) . .
C30 O6 Gd1 137.2(3) . .
C32 O7 Gd1 137.8(3) . .
O1 C2 C7 112.9(4) . .
C3 C2 O1 125.0(4) . .
C3 C2 C7 122.1(4) . .
O2 C7 C2 121.3(4) . .
O2 C7 C6 121.2(4) . .
C2 C7 C6 117.4(4) . .
C13 C14 C15 124.0(5) . .
C13 C14 C9 117.8(5) . .
C9 C14 C15 118.2(4) . .
O3 C6 C7 113.2(4) . .
C5 C6 O3 125.5(4) . .
C5 C6 C7 121.3(5) . .
C15 C16 H16 117.9 . .
C15 C16 C17 124.2(4) . .
C17 C16 H16 117.9 . .
O4 C15 C14 115.1(4) . .
O4 C15 C16 124.3(4) . .
C16 C15 C14 120.5(4) . .
O5 C17 C16 124.6(4) . .
O5 C17 C18 115.9(4) . .
C16 C17 C18 119.5(4) . .
C30 C31 H31 118.0 . .
C30 C31 C32 124.0(5) . .
C32 C31 H31 118.0 . .
O6 C30 C31 124.3(4) . .
O6 C30 C29 115.1(4) . .
C31 C30 C29 120.6(4) . .
O7 C32 C31 123.7(4) . .
O7 C32 C33 115.4(5) . .
C31 C32 C33 120.9(5) . .
C19 C18 C17 122.6(5) . .
C19 C18 C23 118.8(5) . .
C23 C18 C17 118.6(4) . .
C24 C29 C30 118.9(4) . .
C24 C29 C28 118.3(5) . .
C28 C29 C30 122.8(5) . .
C2 C3 H3 120.6 . .
C2 C3 C4 118.8(5) . .
C4 C3 H3 120.6 . .
C14 C13 H13 119.6 . .
C14 C13 C12 120.9(6) . .
C12 C13 H13 119.6 . .
C18 C19 H19 120.1 . .
C20 C19 C18 119.8(6) . .
C20 C19 H19 120.1 . .
C29 C24 H24 119.9 . .
C29 C24 C25 120.2(5) . .
C25 C24 H24 119.9 . .
C14 C9 H9 119.6 . .
C14 C9 C10 120.9(6) . .
C10 C9 H9 119.6 . .
O3 C8 H8A 109.5 . .
O3 C8 H8B 109.5 . .
O3 C8 H8C 109.5 . .
H8A C8 H8B 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C29 C28 H28 119.6 . .
C27 C28 C29 120.9(6) . .
C27 C28 H28 119.6 . .
C24 C25 H25 119.6 . .
C26 C25 C24 120.8(6) . .
C26 C25 H25 119.6 . .
C19 C20 H20 119.7 . .
C21 C20 C19 120.6(6) . .
C21 C20 H20 119.7 . .
C6 C5 H5 120.2 . .
C4 C5 C6 119.7(5) . .
C4 C5 H5 120.2 . .
C13 C12 H12 119.8 . .
C11 C12 C13 120.4(6) . .
C11 C12 H12 119.8 . .
C37 C38 H38 119.6 . .
C37 C38 C33 120.8(7) . .
C33 C38 H38 119.6 . .
C25 C26 H26 120.1 . .
C25 C26 C27 119.8(6) . .
C27 C26 H26 120.1 . .
C28 C27 H27 120.0 . .
C26 C27 C28 120.0(6) . .
C26 C27 H27 120.0 . .
C20 C21 H21 119.8 . .
C20 C21 C22 120.5(6) . .
C22 C21 H21 119.8 . .
C12 C11 H11 119.9 . .
C10 C11 C12 120.2(6) . .
C10 C11 H11 119.9 . .
C3 C4 H4 119.6 . .
C5 C4 C3 120.7(5) . .
C5 C4 H4 119.6 . .
C18 C23 H23 119.6 . .
C22 C23 C18 120.8(6) . .
C22 C23 H23 119.6 . .
C9 C10 H10 120.1 . .
C11 C10 C9 119.9(7) . .
C11 C10 H10 120.1 . .
O1 C1 H1A 109.5 . .
O1 C1 H1B 109.5 . .
O1 C1 H1C 109.5 . .
H1A C1 H1B 109.5 . .
H1A C1 H1C 109.5 . .
H1B C1 H1C 109.5 . .
C21 C22 C23 119.5(6) . .
C21 C22 H22 120.3 . .
C23 C22 H22 120.3 . .
C35 C34 H34 120.1 . .
C33 C34 H34 120.1 . .
C33 C34 C35 119.9(7) . .
C38 C37 H37 120.1 . .
C36 C37 C38 119.8(8) . .
C36 C37 H37 120.1 . .
C34 C35 H35 120.4 . .
C36 C35 C34 119.2(9) . .
C36 C35 H35 120.4 . .
Cl5 C40 H40 106.7 . .
Cl4 C40 Cl5 109.7(5) . .
Cl4 C40 H40 106.7 . .
Cl6 C40 Cl5 113.9(7) . .
Cl6 C40 Cl4 112.7(6) . .
Cl6 C40 H40 106.7 . .
C37 C36 H36 119.5 . .
C35 C36 C37 121.0(7) . .
C35 C36 H36 119.5 . .
C38 C33 C32 123.0(6) . .
C38 C33 C34 119.2(6) . .
C34 C33 C32 117.8(5) . .
Cl1 C39 H39 107.8 . .
Cl3 C39 Cl1 108.0(5) . .
Cl3 C39 H39 107.8 . .
Cl2 C39 Cl1 116.5(6) . .
Cl2 C39 Cl3 108.6(7) . .
Cl2 C39 H39 107.8 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Gd1 Gd1 3.8850(4) 2_666
Gd1 O2 2.324(3) 2_666
Gd1 O2 2.340(3) .
Gd1 O5 2.343(3) .
Gd1 O4 2.314(3) .
Gd1 O3 2.682(3) 2_666
Gd1 O1 2.626(3) .
Gd1 O6 2.318(3) .
Gd1 O7 2.311(3) .
O2 Gd1 2.324(3) 2_666
O2 C7 1.331(5) .
O5 C17 1.250(5) .
O4 C15 1.275(5) .
O3 Gd1 2.682(3) 2_666
O3 C6 1.385(6) .
O3 C8 1.419(6) .
O1 C2 1.389(5) .
O1 C1 1.419(6) .
Cl5 C40 1.730(10) .
O6 C30 1.262(5) .
O7 C32 1.267(6) .
C2 C7 1.389(6) .
C2 C3 1.371(7) .
Cl4 C40 1.717(10) .
C7 C6 1.395(6) .
C14 C15 1.502(6) .
C14 C13 1.375(7) .
C14 C9 1.377(8) .
C6 C5 1.378(7) .
Cl6 C40 1.659(8) .
C16 H16 0.9300 .
C16 C15 1.384(6) .
C16 C17 1.405(6) .
C17 C18 1.495(6) .
C31 H31 0.9300 .
C31 C30 1.387(7) .
C31 C32 1.388(7) .
C30 C29 1.495(6) .
C32 C33 1.488(7) .
C18 C19 1.382(7) .
C18 C23 1.389(7) .
C29 C24 1.388(7) .
C29 C28 1.391(7) .
C3 H3 0.9300 .
C3 C4 1.391(8) .
C13 H13 0.9300 .
C13 C12 1.380(8) .
C19 H19 0.9300 .
C19 C20 1.378(8) .
C24 H24 0.9300 .
C24 C25 1.388(7) .
C9 H9 0.9300 .
C9 C10 1.396(8) .
C8 H8A 0.9600 .
C8 H8B 0.9600 .
C8 H8C 0.9600 .
C28 H28 0.9300 .
C28 C27 1.382(8) .
C25 H25 0.9300 .
C25 C26 1.363(9) .
C20 H20 0.9300 .
C20 C21 1.362(10) .
C5 H5 0.9300 .
C5 C4 1.369(8) .
C12 H12 0.9300 .
C12 C11 1.361(10) .
C38 H38 0.9300 .
C38 C37 1.375(9) .
C38 C33 1.377(8) .
C26 H26 0.9300 .
C26 C27 1.377(9) .
C27 H27 0.9300 .
C21 H21 0.9300 .
C21 C22 1.370(10) .
C11 H11 0.9300 .
C11 C10 1.348(10) .
C4 H4 0.9300 .
C23 H23 0.9300 .
C23 C22 1.374(8) .
C10 H10 0.9300 .
C1 H1A 0.9600 .
C1 H1B 0.9600 .
C1 H1C 0.9600 .
C22 H22 0.9300 .
C34 H34 0.9300 .
C34 C35 1.405(9) .
C34 C33 1.378(9) .
C37 H37 0.9300 .
C37 C36 1.362(13) .
C35 H35 0.9300 .
C35 C36 1.362(13) .
C40 H40 0.9800 .
C36 H36 0.9300 .
Cl1 C39 1.724(10) .
Cl3 C39 1.710(11) .
Cl2 C39 1.675(10) .
C39 H39 0.9800 .
