#------------------------------------------------------------------------------
#$Date: 2019-11-07 23:43:19 +0200 (Thu, 07 Nov 2019) $
#$Revision: 224089 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/83/7048384.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_7048384
loop_
_publ_author_name
'Wu, Dong-Fang'
'Liu, Zhen'
'Ren, Peng'
'Liu, Xiao-He'
'Wang, Ning'
'Cui, Jian-Zhong'
'Gao, Hong-Ling'
_publ_section_title
;
 A new family of dinuclear lanthanide complexes constructed from an
 8-hydroxyquinoline Schiff base and β-diketone: magnetic properties and
 near-infrared luminescence.
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1392
_journal_page_last               1403
_journal_paper_doi               10.1039/c8dt04384a
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         'C92 H64 Gd2 N6 O14'
_chemical_formula_sum            'C92 H64 Gd2 N6 O14'
_chemical_formula_weight         1791.99
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2018-07-25
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2018-07-31 deposited with the CCDC.
2018-12-19 downloaded from the CCDC.
;
_cell_angle_alpha                95.279(4)
_cell_angle_beta                 107.403(4)
_cell_angle_gamma                109.148(5)
_cell_formula_units_Z            1
_cell_length_a                   11.007(3)
_cell_length_b                   13.723(4)
_cell_length_c                   14.116(4)
_cell_measurement_reflns_used    6372
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     1878.8(9)
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b42'
_computing_data_collection
'CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015)'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b42'
_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      133.15
_diffrn_detector_area_resol_mean 5.814
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0389
_diffrn_reflns_av_unetI/netI     0.0421
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            24296
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.634
_diffrn_reflns_theta_min         3.005
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.824
_exptl_absorpt_correction_T_max  0.7843
_exptl_absorpt_correction_T_min  0.7118
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.584
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             898
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.620
_refine_diff_density_min         -0.663
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     514
_refine_ls_number_reflns         8499
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.103
_refine_ls_R_factor_all          0.0292
_refine_ls_R_factor_gt           0.0232
_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)+(0.0335P)²+0.1651P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0539
_refine_ls_wR_factor_ref         0.0694
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7529
_reflns_number_total             8499
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8dt04384a2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 7048384--7048389.cif.'
_cod_original_cell_volume        1878.9(10)
_cod_database_code               7048384
_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   0.784
_shelx_estimated_absorpt_t_min   0.712
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C7(H7), C8(H8), C10(H10), C12(H12), C13(H13),
 C15(H15), C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C21(H21), C24(H24),
  C27(H27), C28(H28), C29(H29), C30(H30), C31(H31), C32(H32), C33(H33),
 C34(H34), C35(H35), C36(H36), C39(H39), C42(H42), C43(H43), C44(H44), C45(H45),
  C46(H46)
;
_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 0.67852(2) 0.55255(2) 0.10804(2) 0.01463(5) Uani 1 1 d .
O1 O 0.55912(18) 0.52206(14) -0.07361(14) 0.0174(4) Uani 1 1 d .
O2 O 1.0936(3) 0.7049(2) 0.68706(18) 0.0423(6) Uani 1 1 d .
O3 O 1.1972(3) 0.8627(2) 0.67343(19) 0.0477(7) Uani 1 1 d .
O4 O 0.67401(19) 0.39143(15) 0.03044(15) 0.0203(4) Uani 1 1 d .
O5 O 0.68117(19) 0.43901(15) 0.22265(14) 0.0202(4) Uani 1 1 d .
O6 O 0.7077(2) 0.66298(15) 0.25498(15) 0.0208(4) Uani 1 1 d .
O7 O 0.7235(2) 0.72411(15) 0.08027(14) 0.0212(4) Uani 1 1 d .
N1 N 0.8373(2) 0.58870(17) 0.00944(17) 0.0162(4) Uani 1 1 d .
N2 N 0.9486(2) 0.62823(18) 0.21341(17) 0.0202(5) Uani 1 1 d .
N3 N 1.1298(3) 0.7703(2) 0.6371(2) 0.0317(6) Uani 1 1 d .
C1 C 0.7777(3) 0.5661(2) -0.0934(2) 0.0169(5) Uani 1 1 d .
C2 C 0.6307(3) 0.5321(2) -0.1355(2) 0.0176(5) Uani 1 1 d .
C3 C 0.5723(3) 0.5110(2) -0.2400(2) 0.0196(6) Uani 1 1 d .
H3 H 0.475572 0.489689 -0.270414 0.024 Uiso 1 1 calc R
C4 C 0.6512(3) 0.5200(2) -0.3024(2) 0.0238(6) Uani 1 1 d .
H4 H 0.606541 0.504809 -0.373926 0.029 Uiso 1 1 calc R
C5 C 0.7912(3) 0.5502(2) -0.2635(2) 0.0252(6) Uani 1 1 d .
H5 H 0.842309 0.553329 -0.307494 0.030 Uiso 1 1 calc R
C6 C 0.8576(3) 0.5763(2) -0.1579(2) 0.0202(6) Uani 1 1 d .
C7 C 1.0023(3) 0.6122(2) -0.1096(2) 0.0220(6) Uani 1 1 d .
H7 H 1.059583 0.619427 -0.149274 0.026 Uiso 1 1 calc R
C8 C 1.0587(3) 0.6361(2) -0.0064(2) 0.0235(6) Uani 1 1 d .
H8 H 1.155486 0.660940 0.026245 0.028 Uiso 1 1 calc R
C9 C 0.9727(3) 0.6239(2) 0.0512(2) 0.0187(5) Uani 1 1 d .
C10 C 1.0289(3) 0.6481(2) 0.1623(2) 0.0202(6) Uani 1 1 d .
H10 H 1.125442 0.678712 0.196661 0.024 Uiso 1 1 calc R
C11 C 1.0048(3) 0.6639(2) 0.3207(2) 0.0211(6) Uani 1 1 d .
C12 C 1.0909(3) 0.7679(2) 0.3661(2) 0.0266(6) Uani 1 1 d .
H12 H 1.120656 0.815103 0.325227 0.032 Uiso 1 1 calc R
C13 C 1.1342(3) 0.8043(3) 0.4702(2) 0.0293(7) Uani 1 1 d .
H13 H 1.191144 0.875840 0.501276 0.035 Uiso 1 1 calc R
C14 C 1.0908(3) 0.7317(2) 0.5273(2) 0.0242(6) Uani 1 1 d .
C15 C 1.0070(3) 0.6284(3) 0.4839(2) 0.0280(7) Uani 1 1 d .
H15 H 0.978248 0.581004 0.524960 0.034 Uiso 1 1 calc R
C16 C 0.9648(3) 0.5937(2) 0.3803(2) 0.0248(6) Uani 1 1 d .
H16 H 0.908509 0.521910 0.349797 0.030 Uiso 1 1 calc R
C17 C 0.5788(3) 0.2530(2) -0.1501(2) 0.0247(6) Uani 1 1 d .
H17 H 0.613406 0.326765 -0.147425 0.030 Uiso 1 1 calc R
C18 C 0.5417(3) 0.1846(3) -0.2403(2) 0.0313(7) Uani 1 1 d .
H18 H 0.551555 0.211033 -0.298562 0.038 Uiso 1 1 calc R
C19 C 0.4901(4) 0.0776(3) -0.2458(2) 0.0355(8) Uani 1 1 d .
H19 H 0.464897 0.029567 -0.307664 0.043 Uiso 1 1 calc R
C20 C 0.4754(4) 0.0409(3) -0.1615(3) 0.0358(8) Uani 1 1 d .
H20 H 0.437609 -0.032969 -0.165639 0.043 Uiso 1 1 calc R
C21 C 0.5147(3) 0.1097(2) -0.0703(2) 0.0274(6) Uani 1 1 d .
H21 H 0.505339 0.082724 -0.012140 0.033 Uiso 1 1 calc R
C22 C 0.5677(3) 0.2182(2) -0.0631(2) 0.0210(6) Uani 1 1 d .
C23 C 0.6092(3) 0.2985(2) 0.0323(2) 0.0185(5) Uani 1 1 d .
C24 C 0.5785(3) 0.2678(2) 0.1170(2) 0.0224(6) Uani 1 1 d .
H24 H 0.528209 0.195339 0.112070 0.027 Uiso 1 1 calc R
C25 C 0.6182(3) 0.3386(2) 0.2084(2) 0.0199(6) Uani 1 1 d .
C26 C 0.5891(3) 0.3001(2) 0.2976(2) 0.0225(6) Uani 1 1 d .
C27 C 0.5025(4) 0.1965(3) 0.2903(3) 0.0333(7) Uani 1 1 d .
H27 H 0.460238 0.148222 0.226639 0.040 Uiso 1 1 calc R
C28 C 0.4780(4) 0.1642(3) 0.3745(3) 0.0424(9) Uani 1 1 d .
H28 H 0.416683 0.094468 0.367954 0.051 Uiso 1 1 calc R
C29 C 0.5421(4) 0.2324(3) 0.4686(3) 0.0446(9) Uani 1 1 d .
H29 H 0.525008 0.209400 0.526435 0.053 Uiso 1 1 calc R
C30 C 0.6292(4) 0.3318(3) 0.4780(2) 0.0395(9) Uani 1 1 d .
H30 H 0.675733 0.377471 0.543140 0.047 Uiso 1 1 calc R
C31 C 0.6516(3) 0.3681(3) 0.3929(2) 0.0313(7) Uani 1 1 d .
H31 H 0.709539 0.439087 0.400031 0.038 Uiso 1 1 calc R
C32 C 0.7490(3) 0.7135(2) 0.4564(2) 0.0272(7) Uani 1 1 d .
H32 H 0.709803 0.641726 0.421570 0.033 Uiso 1 1 calc R
C33 C 0.7748(4) 0.7371(3) 0.5598(2) 0.0331(7) Uani 1 1 d .
H33 H 0.752362 0.681713 0.594865 0.040 Uiso 1 1 calc R
C34 C 0.8328(4) 0.8408(3) 0.6121(2) 0.0355(8) Uani 1 1 d .
H34 H 0.853740 0.856960 0.683449 0.043 Uiso 1 1 calc R
C35 C 0.8600(4) 0.9202(3) 0.5601(3) 0.0431(9) Uani 1 1 d .
H35 H 0.898579 0.991787 0.595310 0.052 Uiso 1 1 calc R
C36 C 0.8313(4) 0.8962(3) 0.4554(3) 0.0372(8) Uani 1 1 d .
H36 H 0.847513 0.951737 0.419653 0.045 Uiso 1 1 calc R
C37 C 0.7790(3) 0.7920(2) 0.4031(2) 0.0212(6) Uani 1 1 d .
C38 C 0.7572(3) 0.7614(2) 0.2920(2) 0.0205(6) Uani 1 1 d .
C39 C 0.7930(3) 0.8389(2) 0.2379(2) 0.0229(6) Uani 1 1 d .
H39 H 0.834570 0.910592 0.273102 0.028 Uiso 1 1 calc R
C40 C 0.7704(3) 0.8163(2) 0.1329(2) 0.0203(6) Uani 1 1 d .
C41 C 0.8026(3) 0.9047(2) 0.0784(2) 0.0229(6) Uani 1 1 d .
C42 C 0.7939(3) 0.8813(3) -0.0220(2) 0.0303(7) Uani 1 1 d .
H42 H 0.769621 0.810030 -0.053471 0.036 Uiso 1 1 calc R
C43 C 0.8195(4) 0.9587(3) -0.0769(3) 0.0388(8) Uani 1 1 d .
H43 H 0.814164 0.941138 -0.145118 0.047 Uiso 1 1 calc R
C44 C 0.8532(4) 1.0625(3) -0.0318(3) 0.0413(9) Uani 1 1 d .
H44 H 0.871667 1.116625 -0.068747 0.050 Uiso 1 1 calc R
C45 C 0.8598(4) 1.0869(3) 0.0668(3) 0.0403(9) Uani 1 1 d .
H45 H 0.880045 1.157870 0.096868 0.048 Uiso 1 1 calc R
C46 C 0.8373(3) 1.0098(2) 0.1225(3) 0.0317(7) Uani 1 1 d .
H46 H 0.845523 1.028262 0.191301 0.038 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'
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 36.21(5) 2_665 2_665
O1 Gd1 Gd1 34.83(4) . 2_665
O1 Gd1 O1 71.04(7) 2_665 .
O1 Gd1 O4 90.55(7) 2_665 .
O1 Gd1 N1 137.56(7) 2_665 .
O1 Gd1 N1 66.99(7) . .
O1 Gd1 N2 159.44(7) 2_665 .
O1 Gd1 N2 129.42(7) . .
O4 Gd1 Gd1 78.96(5) . 2_665
O4 Gd1 O1 71.58(7) . .
O4 Gd1 N1 70.80(7) . .
O4 Gd1 N2 94.52(7) . .
O5 Gd1 Gd1 109.79(5) . 2_665
O5 Gd1 O1 82.09(7) . 2_665
O5 Gd1 O1 132.44(6) . .
O5 Gd1 O4 70.19(7) . .
O5 Gd1 N1 122.94(7) . .
O5 Gd1 N2 80.93(7) . .
O6 Gd1 Gd1 117.95(5) . 2_665
O6 Gd1 O1 90.63(7) . 2_665
O6 Gd1 O1 137.71(7) . .
O6 Gd1 O4 148.58(7) . .
O6 Gd1 O5 78.89(7) . .
O6 Gd1 O7 71.15(7) . .
O6 Gd1 N1 125.13(7) . .
O6 Gd1 N2 74.78(7) . .
O7 Gd1 Gd1 91.75(5) . 2_665
O7 Gd1 O1 77.61(6) . .
O7 Gd1 O1 105.80(7) . 2_665
O7 Gd1 O4 138.01(7) . .
O7 Gd1 O5 148.94(7) . .
O7 Gd1 N1 71.25(7) . .
O7 Gd1 N2 83.46(7) . .
N1 Gd1 Gd1 101.62(6) . 2_665
N1 Gd1 N2 62.55(7) . .
N2 Gd1 Gd1 164.17(5) . 2_665
Gd1 O1 Gd1 108.96(7) 2_665 .
C2 O1 Gd1 119.18(16) . .
C2 O1 Gd1 130.81(16) . 2_665
C23 O4 Gd1 131.14(18) . .
C25 O5 Gd1 130.73(17) . .
C38 O6 Gd1 137.44(18) . .
C40 O7 Gd1 137.56(18) . .
C1 N1 Gd1 116.51(17) . .
C9 N1 Gd1 124.03(18) . .
C9 N1 C1 119.4(2) . .
C10 N2 Gd1 116.91(18) . .
C10 N2 C11 119.0(2) . .
C11 N2 Gd1 123.07(17) . .
O2 N3 C14 117.3(3) . .
O3 N3 O2 123.7(3) . .
O3 N3 C14 119.0(3) . .
N1 C1 C2 117.6(2) . .
N1 C1 C6 121.6(2) . .
C6 C1 C2 120.8(2) . .
O1 C2 C1 119.4(2) . .
O1 C2 C3 123.8(2) . .
C3 C2 C1 116.7(2) . .
C2 C3 H3 119.0 . .
C2 C3 C4 121.9(3) . .
C4 C3 H3 119.0 . .
C3 C4 H4 119.0 . .
C5 C4 C3 122.0(3) . .
C5 C4 H4 119.0 . .
C4 C5 H5 120.5 . .
C4 C5 C6 119.0(3) . .
C6 C5 H5 120.5 . .
C5 C6 C1 119.4(2) . .
C5 C6 C7 123.7(3) . .
C7 C6 C1 116.9(3) . .
C6 C7 H7 120.0 . .
C8 C7 C6 120.0(3) . .
C8 C7 H7 120.0 . .
C7 C8 H8 120.3 . .
C7 C8 C9 119.4(3) . .
C9 C8 H8 120.3 . .
N1 C9 C8 122.7(3) . .
N1 C9 C10 116.0(2) . .
C8 C9 C10 121.3(2) . .
N2 C10 C9 120.3(2) . .
N2 C10 H10 119.8 . .
C9 C10 H10 119.8 . .
C12 C11 N2 121.8(3) . .
C16 C11 N2 118.4(3) . .
C16 C11 C12 119.7(3) . .
C11 C12 H12 119.4 . .
C11 C12 C13 121.2(3) . .
C13 C12 H12 119.4 . .
C12 C13 H13 121.3 . .
C14 C13 C12 117.3(3) . .
C14 C13 H13 121.3 . .
C13 C14 N3 117.9(3) . .
C15 C14 N3 119.6(3) . .
C15 C14 C13 122.4(3) . .
C14 C15 H15 120.3 . .
C14 C15 C16 119.5(3) . .
C16 C15 H15 120.3 . .
C11 C16 H16 120.1 . .
C15 C16 C11 119.9(3) . .
C15 C16 H16 120.1 . .
C18 C17 H17 118.9 . .
C18 C17 C22 122.3(3) . .
C22 C17 H17 118.9 . .
C17 C18 H18 120.2 . .
C17 C18 C19 119.6(3) . .
C19 C18 H18 120.2 . .
C18 C19 H19 120.3 . .
C20 C19 C18 119.4(3) . .
C20 C19 H19 120.3 . .
C19 C20 H20 119.5 . .
C19 C20 C21 121.0(3) . .
C21 C20 H20 119.5 . .
C20 C21 H21 119.8 . .
C20 C21 C22 120.4(3) . .
C22 C21 H21 119.8 . .
C17 C22 C21 117.2(3) . .
C17 C22 C23 118.9(3) . .
C21 C22 C23 123.9(3) . .
O4 C23 C22 115.5(2) . .
O4 C23 C24 123.7(3) . .
C24 C23 C22 120.8(3) . .
C23 C24 H24 118.4 . .
C25 C24 C23 123.1(3) . .
C25 C24 H24 118.4 . .
O5 C25 C24 124.1(3) . .
O5 C25 C26 115.4(2) . .
C24 C25 C26 120.5(3) . .
C27 C26 C25 122.5(3) . .
C31 C26 C25 119.5(3) . .
C31 C26 C27 118.0(3) . .
C26 C27 H27 119.7 . .
C28 C27 C26 120.7(3) . .
C28 C27 H27 119.7 . .
C27 C28 H28 119.7 . .
C27 C28 C29 120.5(4) . .
C29 C28 H28 119.7 . .
C28 C29 H29 120.1 . .
C30 C29 C28 119.9(3) . .
C30 C29 H29 120.1 . .
C29 C30 H30 119.6 . .
C29 C30 C31 120.8(3) . .
C31 C30 H30 119.6 . .
C26 C31 C30 120.1(3) . .
C26 C31 H31 119.9 . .
C30 C31 H31 119.9 . .
C33 C32 H32 119.3 . .
C37 C32 H32 119.3 . .
C37 C32 C33 121.3(3) . .
C32 C33 H33 119.8 . .
C34 C33 C32 120.3(3) . .
C34 C33 H33 119.8 . .
C33 C34 H34 120.3 . .
C35 C34 C33 119.3(3) . .
C35 C34 H34 120.3 . .
C34 C35 H35 119.9 . .
C34 C35 C36 120.3(3) . .
C36 C35 H35 119.9 . .
C35 C36 H36 119.6 . .
C37 C36 C35 120.7(3) . .
C37 C36 H36 119.6 . .
C32 C37 C36 118.0(3) . .
C32 C37 C38 118.9(3) . .
C36 C37 C38 123.1(3) . .
O6 C38 C37 115.6(3) . .
O6 C38 C39 124.4(3) . .
C39 C38 C37 120.0(3) . .
C38 C39 H39 118.4 . .
C38 C39 C40 123.1(3) . .
C40 C39 H39 118.4 . .
O7 C40 C39 123.7(3) . .
O7 C40 C41 116.4(2) . .
C39 C40 C41 119.9(3) . .
C42 C41 C40 118.9(3) . .
C42 C41 C46 118.1(3) . .
C46 C41 C40 123.1(3) . .
C41 C42 H42 119.2 . .
C43 C42 C41 121.7(3) . .
C43 C42 H42 119.2 . .
C42 C43 H43 120.3 . .
C42 C43 C44 119.3(3) . .
C44 C43 H43 120.3 . .
C43 C44 H44 120.1 . .
C45 C44 C43 119.8(3) . .
C45 C44 H44 120.1 . .
C44 C45 H45 119.6 . .
C46 C45 C44 120.8(3) . .
C46 C45 H45 119.6 . .
C41 C46 H46 119.9 . .
C45 C46 C41 120.3(3) . .
C45 C46 H46 119.9 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Gd1 Gd1 3.8898(9) 2_665
Gd1 O1 2.3489(19) 2_665
Gd1 O1 2.4298(19) .
Gd1 O4 2.354(2) .
Gd1 O5 2.348(2) .
Gd1 O6 2.325(2) .
Gd1 O7 2.337(2) .
Gd1 N1 2.501(2) .
Gd1 N2 2.679(2) .
O1 C2 1.329(3) .
O2 N3 1.230(4) .
O3 N3 1.207(4) .
O4 C23 1.248(3) .
O5 C25 1.287(3) .
O6 C38 1.270(3) .
O7 C40 1.261(3) .
N1 C1 1.360(3) .
N1 C9 1.324(3) .
N2 C10 1.278(4) .
N2 C11 1.421(3) .
N3 C14 1.473(4) .
C1 C2 1.438(4) .
C1 C6 1.429(4) .
C2 C3 1.380(4) .
C3 H3 0.9500 .
C3 C4 1.397(4) .
C4 H4 0.9500 .
C4 C5 1.371(4) .
C5 H5 0.9500 .
C5 C6 1.401(4) .
C6 C7 1.420(4) .
C7 H7 0.9500 .
C7 C8 1.360(4) .
C8 H8 0.9500 .
C8 C9 1.402(4) .
C9 C10 1.464(4) .
C10 H10 0.9500 .
C11 C12 1.388(4) .
C11 C16 1.386(4) .
C12 H12 0.9500 .
C12 C13 1.388(4) .
C13 H13 0.9500 .
C13 C14 1.391(5) .
C14 C15 1.371(4) .
C15 H15 0.9500 .
C15 C16 1.380(4) .
C16 H16 0.9500 .
C17 H17 0.9500 .
C17 C18 1.374(4) .
C17 C22 1.383(4) .
C18 H18 0.9500 .
C18 C19 1.375(5) .
C19 H19 0.9500 .
C19 C20 1.367(5) .
C20 H20 0.9500 .
C20 C21 1.383(4) .
C21 H21 0.9500 .
C21 C22 1.391(4) .
C22 C23 1.504(4) .
C23 C24 1.401(4) .
C24 H24 0.9500 .
C24 C25 1.398(4) .
C25 C26 1.491(4) .
C26 C27 1.402(4) .
C26 C31 1.395(4) .
C27 H27 0.9500 .
C27 C28 1.374(5) .
C28 H28 0.9500 .
C28 C29 1.384(5) .
C29 H29 0.9500 .
C29 C30 1.353(6) .
C30 H30 0.9500 .
C30 C31 1.399(5) .
C31 H31 0.9500 .
C32 H32 0.9500 .
C32 C33 1.386(4) .
C32 C37 1.379(4) .
C33 H33 0.9500 .
C33 C34 1.380(5) .
C34 H34 0.9500 .
C34 C35 1.372(5) .
C35 H35 0.9500 .
C35 C36 1.398(4) .
C36 H36 0.9500 .
C36 C37 1.391(4) .
C37 C38 1.510(4) .
C38 C39 1.386(4) .
C39 H39 0.9500 .
C39 C40 1.414(4) .
C40 C41 1.498(4) .
C41 C42 1.391(4) .
C41 C46 1.394(4) .
C42 H42 0.9500 .
C42 C43 1.377(5) .
C43 H43 0.9500 .
C43 C44 1.384(5) .
C44 H44 0.9500 .
C44 C45 1.376(5) .
C45 H45 0.9500 .
C45 C46 1.377(5) .
C46 H46 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 -170.11(17) 2_665
Gd1 O1 C2 C1 -3.2(3) .
Gd1 O1 C2 C3 176.3(2) .
Gd1 O1 C2 C3 9.4(4) 2_665
Gd1 O4 C23 C22 147.32(19) .
Gd1 O4 C23 C24 -34.2(4) .
Gd1 O5 C25 C24 28.1(4) .
Gd1 O5 C25 C26 -152.12(18) .
Gd1 O6 C38 C37 -167.03(18) .
Gd1 O6 C38 C39 11.8(4) .
Gd1 O7 C40 C39 -10.7(4) .
Gd1 O7 C40 C41 169.39(18) .
Gd1 N1 C1 C2 5.0(3) .
Gd1 N1 C1 C6 -175.5(2) .
Gd1 N1 C9 C8 175.2(2) .
Gd1 N1 C9 C10 -3.8(3) .
Gd1 N2 C10 C9 -3.5(3) .
Gd1 N2 C11 C12 -117.4(3) .
Gd1 N2 C11 C16 58.5(3) .
O1 C2 C3 C4 -178.3(3) .
O2 N3 C14 C13 -178.3(3) .
O2 N3 C14 C15 5.7(4) .
O3 N3 C14 C13 0.1(4) .
O3 N3 C14 C15 -175.8(3) .
O4 C23 C24 C25 -0.3(4) .
O5 C25 C26 C27 169.3(3) .
O5 C25 C26 C31 -12.0(4) .
O6 C38 C39 C40 3.8(5) .
O7 C40 C41 C42 -7.0(4) .
O7 C40 C41 C46 171.1(3) .
N1 C1 C2 O1 -1.3(4) .
N1 C1 C2 C3 179.1(2) .
N1 C1 C6 C5 178.8(3) .
N1 C1 C6 C7 -0.6(4) .
N1 C9 C10 N2 4.8(4) .
N2 C11 C12 C13 173.6(3) .
N2 C11 C16 C15 -173.9(3) .
N3 C14 C15 C16 176.7(3) .
C1 N1 C9 C8 -2.0(4) .
C1 N1 C9 C10 179.0(2) .
C1 C2 C3 C4 1.2(4) .
C1 C6 C7 C8 -0.7(4) .
C2 C1 C6 C5 -1.7(4) .
C2 C1 C6 C7 178.9(2) .
C2 C3 C4 C5 0.1(5) .
C3 C4 C5 C6 -2.3(5) .
C4 C5 C6 C1 3.0(4) .
C4 C5 C6 C7 -177.6(3) .
C5 C6 C7 C8 179.9(3) .
C6 C1 C2 O1 179.1(2) .
C6 C1 C2 C3 -0.4(4) .
C6 C7 C8 C9 0.7(4) .
C7 C8 C9 N1 0.6(4) .
C7 C8 C9 C10 179.6(3) .
C8 C9 C10 N2 -174.2(3) .
C9 N1 C1 C2 -177.6(2) .
C9 N1 C1 C6 2.0(4) .
C10 N2 C11 C12 50.9(4) .
C10 N2 C11 C16 -133.2(3) .
C11 N2 C10 C9 -172.6(3) .
C11 C12 C13 C14 1.6(5) .
C12 C11 C16 C15 2.1(4) .
C12 C13 C14 N3 -176.8(3) .
C12 C13 C14 C15 -0.9(5) .
C13 C14 C15 C16 0.9(5) .
C14 C15 C16 C11 -1.4(5) .
C16 C11 C12 C13 -2.3(5) .
C17 C18 C19 C20 0.6(5) .
C17 C22 C23 O4 -12.4(4) .
C17 C22 C23 C24 169.1(3) .
C18 C17 C22 C21 -1.0(4) .
C18 C17 C22 C23 -179.3(3) .
C18 C19 C20 C21 -1.6(5) .
C19 C20 C21 C22 1.3(5) .
C20 C21 C22 C17 0.0(5) .
C20 C21 C22 C23 178.3(3) .
C21 C22 C23 O4 169.4(3) .
C21 C22 C23 C24 -9.1(4) .
C22 C17 C18 C19 0.7(5) .
C22 C23 C24 C25 178.0(3) .
C23 C24 C25 O5 3.2(4) .
C23 C24 C25 C26 -176.6(3) .
C24 C25 C26 C27 -10.8(4) .
C24 C25 C26 C31 167.8(3) .
C25 C26 C27 C28 -179.9(3) .
C25 C26 C31 C30 -177.6(3) .
C26 C27 C28 C29 -2.1(6) .
C27 C26 C31 C30 1.1(5) .
C27 C28 C29 C30 0.2(6) .
C28 C29 C30 C31 2.4(6) .
C29 C30 C31 C26 -3.1(5) .
C31 C26 C27 C28 1.4(5) .
C32 C33 C34 C35 2.4(5) .
C32 C37 C38 O6 2.0(4) .
C32 C37 C38 C39 -176.9(3) .
C33 C32 C37 C36 -2.5(5) .
C33 C32 C37 C38 176.1(3) .
C33 C34 C35 C36 -1.0(6) .
C34 C35 C36 C37 -2.1(6) .
C35 C36 C37 C32 3.9(5) .
C35 C36 C37 C38 -174.7(3) .
C36 C37 C38 O6 -179.4(3) .
C36 C37 C38 C39 1.7(4) .
C37 C32 C33 C34 -0.6(5) .
C37 C38 C39 C40 -177.4(3) .
C38 C39 C40 O7 -4.3(5) .
C38 C39 C40 C41 175.6(3) .
C39 C40 C41 C42 173.1(3) .
C39 C40 C41 C46 -8.8(4) .
C40 C41 C42 C43 178.7(3) .
C40 C41 C46 C45 -177.1(3) .
C41 C42 C43 C44 -0.8(5) .
C42 C41 C46 C45 1.1(5) .
C42 C43 C44 C45 -0.4(6) .
C43 C44 C45 C46 2.0(6) .
C44 C45 C46 C41 -2.3(6) .
C46 C41 C42 C43 0.5(5) .
