#------------------------------------------------------------------------------
#$Date: 2025-08-22 18:52:37 +0300 (Fri, 22 Aug 2025) $
#$Revision: 301865 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/30/7223035.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_7223035
loop_
_publ_author_name
'Lin, Shuang-Yan'
'Li, Xiao-Lei'
'Ke, Hongshan'
'Xu, Zhikun'
_publ_section_title
;
 A series of tetranuclear lanthanide compounds constructed by in situ
 polydentate ligands: synthesis, structure, and SMM behaviour of the
 Dy4compound
;
_journal_issue                   47
_journal_name_full               CrystEngComm
_journal_page_first              9167
_journal_paper_doi               10.1039/C5CE01818H
_journal_volume                  17
_journal_year                    2015
_chemical_formula_sum            'C98 H126 Gd4 N6 O40'
_chemical_formula_weight         2657.05
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-10-10 deposited with the CCDC.
2015-10-26 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 119.6570(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   26.8066(9)
_cell_length_b                   16.8139(6)
_cell_length_c                   27.5667(10)
_cell_measurement_reflns_used    9923
_cell_measurement_temperature    185(2)
_cell_measurement_theta_max      26.04
_cell_measurement_theta_min      2.56
_cell_volume                     10797.3(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      185(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0443
_diffrn_reflns_av_sigmaI/netI    0.0536
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            29529
_diffrn_reflns_theta_full        26.07
_diffrn_reflns_theta_max         26.07
_diffrn_reflns_theta_min         1.49
_exptl_absorpt_coefficient_mu    2.513
_exptl_absorpt_correction_T_max  0.7872
_exptl_absorpt_correction_T_min  0.7359
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Sadabs;bruker 2000)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.635
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5328
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.100
_refine_diff_density_min         -0.984
_refine_diff_density_rms         0.237
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.127
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     678
_refine_ls_number_reflns         10669
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.141
_refine_ls_R_factor_all          0.0542
_refine_ls_R_factor_gt           0.0377
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0554P)²+38.5091P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1031
_refine_ls_wR_factor_ref         0.1204
_reflns_number_gt                8455
_reflns_number_total             10669
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ce01818h2.cif
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 7223033--7223036.cif.
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7223035
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Gd1 Gd 0.420357(12) 0.342504(17) 0.437266(12) 0.01812(9) Uani 1 1 d .
Gd2 Gd 0.438596(12) 0.556043(16) 0.470949(11) 0.01657(9) Uani 1 1 d .
O1 O 0.35357(17) 0.6210(3) 0.44080(17) 0.0245(10) Uani 1 1 d .
O2 O 0.2156(2) 0.7367(3) 0.3239(2) 0.0518(15) Uani 1 1 d .
O3 O 0.46006(17) 0.4231(2) 0.51483(16) 0.0196(9) Uani 1 1 d .
O4 O 0.52154(16) 0.5507(2) 0.56265(16) 0.0177(8) Uani 1 1 d .
O5 O 0.4576(2) 0.5438(3) 0.67407(19) 0.0337(11) Uani 1 1 d .
H5 H 0.4919 0.5583 0.6876 0.051 Uiso 1 1 calc R
O6 O 0.36420(17) 0.4629(2) 0.40170(17) 0.0214(9) Uani 1 1 d .
O7 O 0.3448(2) 0.3508(3) 0.4656(2) 0.0310(11) Uani 1 1 d .
O8 O 0.2775(2) 0.5959(3) 0.2543(2) 0.0343(11) Uani 1 1 d .
O9 O 0.3166(2) 0.4983(4) 0.1302(2) 0.0492(14) Uani 1 1 d .
H9 H 0.2918 0.5323 0.1105 0.074 Uiso 1 1 calc R
O10 O 0.4246(2) 0.4583(3) 0.25209(19) 0.0368(12) Uani 1 1 d .
H10 H 0.4197 0.4433 0.2210 0.055 Uiso 1 1 calc R
O11 O 0.52363(17) 0.3116(2) 0.49445(17) 0.0202(9) Uani 1 1 d .
O12 O 0.57997(18) 0.3586(2) 0.60828(17) 0.0241(10) Uani 1 1 d .
O13 O 0.39014(18) 0.3571(2) 0.33817(17) 0.0236(9) Uani 1 1 d .
H13 H 0.3726 0.4054 0.3197 0.028 Uiso 1 1 calc R
O14 O 0.33998(18) 0.2513(3) 0.37645(18) 0.0280(10) Uani 1 1 d .
H14 H 0.3055 0.2508 0.3783 0.034 Uiso 1 1 calc R
O15 O 0.4573(2) 0.1583(3) 0.2961(2) 0.0429(13) Uani 1 1 d .
H15 H 0.4486 0.1881 0.2686 0.064 Uiso 1 1 calc R
O16 O 0.42682(19) 0.2326(3) 0.49664(18) 0.0282(10) Uani 1 1 d .
O17 O 0.3432(2) 0.1682(3) 0.4561(2) 0.0400(12) Uani 1 1 d .
O18 O 0.2323(3) 0.3454(3) 0.2165(3) 0.0543(15) Uani 1 1 d .
H18 H 0.2551 0.3138 0.2140 0.081 Uiso 1 1 calc R
O19 O 0.2637(3) 0.6272(4) 0.0681(3) 0.079(2) Uani 1 1 d D
H19 H 0.2286 0.6388 0.0500 0.118 Uiso 1 1 calc R
O20 O 0.4322(3) 0.1941(5) 0.1872(3) 0.093(2) Uani 1 1 d U
H20 H 0.4613 0.1752 0.1874 0.139 Uiso 1 1 calc .
N1 N 0.4091(2) 0.5399(3) 0.5433(2) 0.0197(11) Uani 1 1 d .
N2 N 0.3220(2) 0.4740(3) 0.2665(2) 0.0260(12) Uani 1 1 d D
H2 H 0.2896 0.4346 0.2476 0.039 Uiso 1 1 d RD
N3 N 0.4482(2) 0.2266(3) 0.3957(2) 0.0237(11) Uani 1 1 d .
C1 C 0.3117(3) 0.6300(4) 0.4505(3) 0.0250(14) Uani 1 1 d .
C2 C 0.2597(3) 0.6679(4) 0.4113(3) 0.0293(15) Uani 1 1 d .
C3 C 0.2151(3) 0.6772(4) 0.4226(3) 0.0380(18) Uani 1 1 d .
H3 H 0.1806 0.7009 0.3949 0.046 Uiso 1 1 calc R
C4 C 0.2181(3) 0.6540(4) 0.4715(3) 0.0382(18) Uani 1 1 d .
C5 C 0.2683(3) 0.6167(4) 0.5102(3) 0.0340(16) Uani 1 1 d .
H5A H 0.2715 0.5995 0.5445 0.041 Uiso 1 1 calc R
C6 C 0.3146(3) 0.6033(4) 0.5009(3) 0.0296(15) Uani 1 1 d .
C7 C 0.2559(3) 0.6986(4) 0.3601(3) 0.0351(17) Uani 1 1 d .
H7 H 0.2874 0.6881 0.3543 0.042 Uiso 1 1 calc R
C8 C 0.1693(3) 0.6668(5) 0.4845(4) 0.051(2) Uani 1 1 d .
H8A H 0.1744 0.7181 0.5031 0.076 Uiso 1 1 calc R
H8B H 0.1699 0.6241 0.5089 0.076 Uiso 1 1 calc R
H8C H 0.1324 0.6663 0.4496 0.076 Uiso 1 1 calc R
C9 C 0.3644(3) 0.5619(4) 0.5452(3) 0.0261(14) Uani 1 1 d .
H9A H 0.3635 0.5503 0.5785 0.031 Uiso 1 1 calc R
C10 C 0.4545(2) 0.4930(4) 0.5892(2) 0.0202(13) Uani 1 1 d .
C11 C 0.4552(3) 0.4128(4) 0.5632(2) 0.0217(13) Uani 1 1 d .
H11A H 0.4879 0.3806 0.5908 0.026 Uiso 1 1 calc R
H11B H 0.4193 0.3835 0.5533 0.026 Uiso 1 1 calc R
C12 C 0.5107(3) 0.5377(4) 0.6077(2) 0.0221(13) Uani 1 1 d .
H12A H 0.5092 0.5896 0.6238 0.027 Uiso 1 1 calc R
H12B H 0.5428 0.5067 0.6372 0.027 Uiso 1 1 calc R
C13 C 0.4476(3) 0.4759(4) 0.6399(3) 0.0253(14) Uani 1 1 d .
H13A H 0.4083 0.4560 0.6271 0.030 Uiso 1 1 calc R
H13B H 0.4749 0.4334 0.6624 0.030 Uiso 1 1 calc R
C14 C 0.3077(3) 0.4687(4) 0.3759(2) 0.0221(13) Uani 1 1 d .
C15 C 0.2771(3) 0.5082(4) 0.3235(3) 0.0252(14) Uani 1 1 d .
C16 C 0.2185(3) 0.5151(4) 0.2968(3) 0.0294(15) Uani 1 1 d .
H16 H 0.1995 0.5408 0.2615 0.035 Uiso 1 1 calc R
C17 C 0.1851(3) 0.4855(5) 0.3197(3) 0.0366(17) Uani 1 1 d .
C18 C 0.2147(3) 0.4472(4) 0.3707(3) 0.0308(15) Uani 1 1 d .
H18A H 0.1943 0.4280 0.3883 0.037 Uiso 1 1 calc R
C19 C 0.2742(3) 0.4362(4) 0.3970(3) 0.0283(15) Uani 1 1 d .
C20 C 0.2990(3) 0.3862(4) 0.4465(3) 0.0332(16) Uani 1 1 d .
H20A H 0.2778 0.3804 0.4655 0.040 Uiso 1 1 calc R
C21 C 0.1213(3) 0.4935(5) 0.2896(4) 0.051(2) Uani 1 1 d .
H21A H 0.1049 0.4538 0.3037 0.077 Uiso 1 1 calc R
H21B H 0.1063 0.4851 0.2496 0.077 Uiso 1 1 calc R
H21C H 0.1109 0.5469 0.2957 0.077 Uiso 1 1 calc R
C22 C 0.3098(3) 0.5378(4) 0.2954(3) 0.0271(14) Uani 1 1 d .
H22 H 0.3468 0.5620 0.3241 0.032 Uiso 1 1 calc R
C23 C 0.3302(3) 0.5159(4) 0.2242(3) 0.0291(15) Uani 1 1 d .
C24 C 0.3001(3) 0.5964(5) 0.2176(3) 0.0426(19) Uani 1 1 d .
H24A H 0.3278 0.6406 0.2271 0.051 Uiso 1 1 calc R
H24B H 0.2688 0.6034 0.1786 0.051 Uiso 1 1 calc R
C25 C 0.3031(3) 0.4661(5) 0.1703(3) 0.0406(18) Uani 1 1 d .
H25A H 0.3175 0.4107 0.1792 0.049 Uiso 1 1 calc R
H25B H 0.2609 0.4649 0.1542 0.049 Uiso 1 1 calc R
C26 C 0.3932(3) 0.5306(4) 0.2452(3) 0.0333(16) Uani 1 1 d .
H26A H 0.3973 0.5655 0.2185 0.040 Uiso 1 1 calc R
H26B H 0.4099 0.5587 0.2814 0.040 Uiso 1 1 calc R
C27 C 0.5449(3) 0.2415(4) 0.5143(3) 0.0227(13) Uani 1 1 d .
C28 C 0.5838(2) 0.2294(4) 0.5722(3) 0.0218(13) Uani 1 1 d .
C29 C 0.6074(3) 0.1537(4) 0.5925(3) 0.0291(15) Uani 1 1 d .
H29 H 0.6338 0.1478 0.6312 0.035 Uiso 1 1 calc R
C30 C 0.5937(3) 0.0879(4) 0.5584(3) 0.0339(16) Uani 1 1 d .
C31 C 0.5546(3) 0.0997(4) 0.5020(3) 0.0299(15) Uani 1 1 d .
H31 H 0.5445 0.0554 0.4776 0.036 Uiso 1 1 calc R
C32 C 0.5294(3) 0.1731(4) 0.4794(3) 0.0242(14) Uani 1 1 d .
C33 C 0.5959(3) 0.2885(4) 0.6139(3) 0.0278(15) Uani 1 1 d .
H33 H 0.6197 0.2715 0.6514 0.033 Uiso 1 1 calc R
C34 C 0.6187(3) 0.0073(4) 0.5812(3) 0.045(2) Uani 1 1 d .
H34A H 0.6402 0.0094 0.6220 0.068 Uiso 1 1 calc R
H34B H 0.6445 -0.0083 0.5672 0.068 Uiso 1 1 calc R
H34C H 0.5876 -0.0317 0.5690 0.068 Uiso 1 1 calc R
C35 C 0.4865(3) 0.1733(4) 0.4202(3) 0.0253(14) Uani 1 1 d .
H35 H 0.4872 0.1304 0.3981 0.030 Uiso 1 1 calc R
C36 C 0.4022(3) 0.2162(4) 0.3368(3) 0.0251(14) Uani 1 1 d .
C37 C 0.3981(3) 0.2957(4) 0.3076(3) 0.0282(15) Uani 1 1 d .
H37A H 0.4337 0.3051 0.3060 0.034 Uiso 1 1 calc R
H37B H 0.3654 0.2945 0.2689 0.034 Uiso 1 1 calc R
C38 C 0.3465(3) 0.1993(4) 0.3385(3) 0.0294(15) Uani 1 1 d .
H38A H 0.3132 0.2060 0.3005 0.035 Uiso 1 1 calc R
H38B H 0.3468 0.1434 0.3500 0.035 Uiso 1 1 calc R
C39 C 0.4093(3) 0.1492(4) 0.3038(3) 0.0302(15) Uani 1 1 d .
H39A H 0.4130 0.0983 0.3234 0.036 Uiso 1 1 calc R
H39B H 0.3742 0.1459 0.2667 0.036 Uiso 1 1 calc R
C40 C 0.4164(3) 0.1237(4) 0.5453(3) 0.0358(17) Uani 1 1 d .
C41 C 0.3817(4) 0.0652(4) 0.5490(4) 0.047(2) Uani 1 1 d .
H41 H 0.3425 0.0611 0.5210 0.056 Uiso 1 1 calc R
C42 C 0.4045(5) 0.0130(5) 0.5939(4) 0.057(2) Uani 1 1 d .
H42 H 0.3804 -0.0257 0.5968 0.068 Uiso 1 1 calc R
C43 C 0.4609(4) 0.0163(5) 0.6336(4) 0.060(3) Uani 1 1 d .
H43 H 0.4761 -0.0197 0.6642 0.072 Uiso 1 1 calc R
C44 C 0.4953(4) 0.0718(6) 0.6290(4) 0.075(3) Uani 1 1 d U
H44 H 0.5351 0.0731 0.6557 0.090 Uiso 1 1 calc R
C45 C 0.4723(4) 0.1274(6) 0.5851(4) 0.066(3) Uani 1 1 d .
H45 H 0.4962 0.1678 0.5834 0.080 Uiso 1 1 calc R
C46 C 0.3940(3) 0.1795(4) 0.4962(3) 0.0317(16) Uani 1 1 d .
C47 C 0.2167(4) 0.3152(5) 0.2550(4) 0.052(2) Uani 1 1 d .
H47A H 0.2477 0.3253 0.2931 0.078 Uiso 1 1 calc R
H47B H 0.2101 0.2577 0.2493 0.078 Uiso 1 1 calc R
H47C H 0.1816 0.3414 0.2492 0.078 Uiso 1 1 calc R
C48 C 0.2976(6) 0.6992(7) 0.0814(7) 0.129(6) Uani 1 1 d D
H48A H 0.2753 0.7441 0.0834 0.193 Uiso 1 1 calc R
H48B H 0.3078 0.7095 0.0524 0.193 Uiso 1 1 calc R
H48C H 0.3327 0.6929 0.1176 0.193 Uiso 1 1 calc R
C49 C 0.4280(4) 0.2755(6) 0.1749(5) 0.075(3) Uani 1 1 d .
H49A H 0.3911 0.2958 0.1690 0.113 Uiso 1 1 calc R
H49B H 0.4306 0.2837 0.1410 0.113 Uiso 1 1 calc R
H49C H 0.4594 0.3039 0.2061 0.113 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'
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'
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
O3 Gd1 O4 63.40(13) . 5_666
O3 Gd1 O16 88.61(14) . .
O4 Gd1 O16 138.57(14) 5_666 .
O3 Gd1 O6 78.04(14) . .
O4 Gd1 O6 69.16(13) 5_666 .
O16 Gd1 O6 137.32(14) . .
O3 Gd1 O13 136.40(14) . .
O4 Gd1 O13 77.30(13) 5_666 .
O16 Gd1 O13 134.88(14) . .
O6 Gd1 O13 70.63(14) . .
O3 Gd1 O11 70.95(14) . .
O4 Gd1 O11 68.38(13) 5_666 .
O16 Gd1 O11 74.02(14) . .
O6 Gd1 O11 135.25(13) . .
O13 Gd1 O11 112.39(14) . .
O3 Gd1 O14 146.62(14) . .
O4 Gd1 O14 144.35(14) 5_666 .
O16 Gd1 O14 74.56(15) . .
O6 Gd1 O14 94.87(14) . .
O13 Gd1 O14 67.23(14) . .
O11 Gd1 O14 128.44(13) . .
O3 Gd1 O7 75.58(14) . .
O4 Gd1 O7 125.93(14) 5_666 .
O16 Gd1 O7 68.31(15) . .
O6 Gd1 O7 69.13(14) . .
O13 Gd1 O7 118.02(15) . .
O11 Gd1 O7 129.44(14) . .
O14 Gd1 O7 71.47(15) . .
O3 Gd1 N3 139.79(15) . .
O4 Gd1 N3 103.94(15) 5_666 .
O16 Gd1 N3 77.35(16) . .
O6 Gd1 N3 135.89(15) . .
O13 Gd1 N3 65.44(15) . .
O11 Gd1 N3 68.99(14) . .
O14 Gd1 N3 64.91(15) . .
O7 Gd1 N3 129.98(15) . .
O3 Gd1 Gd2 41.23(10) . .
O4 Gd1 Gd2 42.03(9) 5_666 .
O16 Gd1 Gd2 128.24(11) . .
O6 Gd1 Gd2 42.68(9) . .
O13 Gd1 Gd2 96.50(9) . .
O11 Gd1 Gd2 94.43(9) . .
O14 Gd1 Gd2 137.04(10) . .
O7 Gd1 Gd2 83.91(10) . .
N3 Gd1 Gd2 145.75(11) . .
O3 Gd1 Gd2 42.13(10) . 5_666
O4 Gd1 Gd2 38.40(9) 5_666 5_666
O16 Gd1 Gd2 100.36(10) . 5_666
O6 Gd1 Gd2 96.30(9) . 5_666
O13 Gd1 Gd2 111.90(10) . 5_666
O11 Gd1 Gd2 39.62(9) . 5_666
O14 Gd1 Gd2 167.69(10) . 5_666
O7 Gd1 Gd2 117.56(11) . 5_666
N3 Gd1 Gd2 103.22(11) . 5_666
Gd2 Gd1 Gd2 54.818(9) . 5_666
O1 Gd2 O4 129.69(14) . .
O1 Gd2 O11 81.50(14) . 5_666
O4 Gd2 O11 68.51(13) . 5_666
O1 Gd2 O12 70.69(14) . 5_666
O4 Gd2 O12 129.32(13) . 5_666
O11 Gd2 O12 71.07(14) 5_666 5_666
O1 Gd2 O3 124.07(14) . .
O4 Gd2 O3 65.22(13) . .
O11 Gd2 O3 133.17(13) 5_666 .
O12 Gd2 O3 149.53(14) 5_666 .
O1 Gd2 O4 138.15(14) . 5_666
O4 Gd2 O4 91.15(12) . 5_666
O11 Gd2 O4 129.23(13) 5_666 5_666
O12 Gd2 O4 91.47(13) 5_666 5_666
O3 Gd2 O4 59.42(12) . 5_666
O1 Gd2 N1 71.89(15) . .
O4 Gd2 N1 69.48(14) . .
O11 Gd2 N1 91.21(15) 5_666 .
O12 Gd2 N1 140.44(15) 5_666 .
O3 Gd2 N1 66.38(14) . .
O4 Gd2 N1 125.61(14) 5_666 .
O1 Gd2 O6 75.34(14) . .
O4 Gd2 O6 138.53(13) . .
O11 Gd2 O6 152.54(13) 5_666 .
O12 Gd2 O6 87.30(13) 5_666 .
O3 Gd2 O6 73.32(13) . .
O4 Gd2 O6 66.02(13) 5_666 .
N1 Gd2 O6 95.35(14) . .
O1 Gd2 O3 141.32(14) . 5_666
O4 Gd2 O3 59.12(12) . 5_666
O11 Gd2 O3 67.18(13) 5_666 5_666
O12 Gd2 O3 77.82(13) 5_666 5_666
O3 Gd2 O3 94.38(12) . 5_666
O4 Gd2 O3 62.56(12) 5_666 5_666
N1 Gd2 O3 128.41(14) . 5_666
O6 Gd2 O3 125.67(13) . 5_666
O1 Gd2 Gd2 171.66(11) . 5_666
O4 Gd2 Gd2 46.60(9) . 5_666
O11 Gd2 Gd2 101.68(9) 5_666 5_666
O12 Gd2 Gd2 117.60(10) 5_666 5_666
O3 Gd2 Gd2 48.41(9) . 5_666
O4 Gd2 Gd2 44.56(9) 5_666 5_666
N1 Gd2 Gd2 100.20(11) . 5_666
O6 Gd2 Gd2 103.33(9) . 5_666
O3 Gd2 Gd2 45.97(9) 5_666 5_666
O1 Gd2 Gd1 113.02(11) . .
O4 Gd2 Gd1 99.60(9) . .
O11 Gd2 Gd1 165.44(9) 5_666 .
O12 Gd2 Gd1 113.79(10) 5_666 .
O3 Gd2 Gd1 37.85(9) . .
O4 Gd2 Gd1 39.73(9) 5_666 .
N1 Gd2 Gd1 92.31(11) . .
O6 Gd2 Gd1 40.84(9) . .
O3 Gd2 Gd1 99.80(9) 5_666 .
Gd2 Gd2 Gd1 63.783(9) 5_666 .
O1 Gd2 Gd1 121.25(11) . 5_666
O4 Gd2 Gd1 37.88(9) . 5_666
O11 Gd2 Gd1 40.29(9) 5_666 5_666
O12 Gd2 Gd1 91.56(10) 5_666 5_666
O3 Gd2 Gd1 99.67(9) . 5_666
O4 Gd2 Gd1 95.94(9) 5_666 5_666
N1 Gd2 Gd1 97.01(11) . 5_666
O6 Gd2 Gd1 161.87(9) . 5_666
O3 Gd2 Gd1 36.90(9) 5_666 5_666
Gd2 Gd2 Gd1 61.399(10) 5_666 5_666
Gd1 Gd2 Gd1 125.182(9) . 5_666
C1 O1 Gd2 143.1(4) . .
C11 O3 Gd1 126.0(3) . .
C11 O3 Gd2 117.7(3) . .
Gd1 O3 Gd2 100.91(14) . .
C11 O3 Gd2 117.2(3) . 5_666
Gd1 O3 Gd2 100.97(14) . 5_666
Gd2 O3 Gd2 85.62(12) . 5_666
C12 O4 Gd1 122.1(3) . 5_666
C12 O4 Gd2 116.2(3) . .
Gd1 O4 Gd2 103.72(14) 5_666 .
C12 O4 Gd2 121.6(3) . 5_666
Gd1 O4 Gd2 98.24(14) 5_666 5_666
Gd2 O4 Gd2 88.85(12) . 5_666
C14 O6 Gd1 126.6(4) . .
C14 O6 Gd2 129.2(4) . .
Gd1 O6 Gd2 96.47(14) . .
C20 O7 Gd1 133.2(4) . .
C24 O8 C22 105.5(5) . .
C27 O11 Gd2 130.5(4) . 5_666
C27 O11 Gd1 125.2(4) . .
Gd2 O11 Gd1 100.08(14) 5_666 .
C33 O12 Gd2 125.1(4) . 5_666
C37 O13 Gd1 121.9(4) . .
C38 O14 Gd1 119.1(3) . .
C46 O16 Gd1 136.5(4) . .
C9 N1 C10 120.7(5) . .
C9 N1 Gd2 132.3(4) . .
C10 N1 Gd2 106.9(3) . .
C22 N2 C23 104.0(5) . .
C35 N3 C36 120.6(5) . .
C35 N3 Gd1 129.6(4) . .
C36 N3 Gd1 108.2(3) . .
O1 C1 C2 121.6(6) . .
O1 C1 C6 122.3(6) . .
C2 C1 C6 116.1(6) . .
C3 C2 C1 120.6(7) . .
C3 C2 C7 121.6(6) . .
C1 C2 C7 117.7(6) . .
C4 C3 C2 123.7(7) . .
C3 C4 C5 116.8(7) . .
C3 C4 C8 123.3(7) . .
C5 C4 C8 119.9(7) . .
C4 C5 C6 122.7(7) . .
C5 C6 C1 120.1(6) . .
C5 C6 C9 116.7(6) . .
C1 C6 C9 123.2(6) . .
O2 C7 C2 125.7(7) . .
N1 C9 C6 126.2(6) . .
N1 C10 C13 117.7(5) . .
N1 C10 C12 106.3(5) . .
C13 C10 C12 109.5(5) . .
N1 C10 C11 105.3(5) . .
C13 C10 C11 107.3(5) . .
C12 C10 C11 110.5(5) . .
O3 C11 C10 111.2(5) . .
O4 C12 C10 112.2(5) . .
O5 C13 C10 112.8(5) . .
O6 C14 C19 123.3(6) . .
O6 C14 C15 120.8(6) . .
C19 C14 C15 115.9(6) . .
C16 C15 C14 121.1(6) . .
C16 C15 C22 119.9(6) . .
C14 C15 C22 118.9(6) . .
C15 C16 C17 122.7(6) . .
C18 C17 C16 116.4(6) . .
C18 C17 C21 122.1(6) . .
C16 C17 C21 121.5(6) . .
C17 C18 C19 121.5(6) . .
C14 C19 C18 122.3(6) . .
C14 C19 C20 121.8(6) . .
C18 C19 C20 115.9(6) . .
O7 C20 C19 125.4(6) . .
O8 C22 N2 106.4(5) . .
O8 C22 C15 110.7(5) . .
N2 C22 C15 112.3(5) . .
N2 C23 C26 110.7(5) . .
N2 C23 C25 108.7(6) . .
C26 C23 C25 111.3(6) . .
N2 C23 C24 103.9(5) . .
C26 C23 C24 108.9(6) . .
C25 C23 C24 113.2(6) . .
O8 C24 C23 107.2(5) . .
O9 C25 C23 111.2(6) . .
O10 C26 C23 112.5(6) . .
O11 C27 C32 121.7(6) . .
O11 C27 C28 121.6(6) . .
C32 C27 C28 116.6(5) . .
C29 C28 C27 120.7(6) . .
C29 C28 C33 115.5(6) . .
C27 C28 C33 123.4(6) . .
C30 C29 C28 122.7(6) . .
C29 C30 C31 116.4(6) . .
C29 C30 C34 121.8(6) . .
C31 C30 C34 121.8(6) . .
C30 C31 C32 123.7(6) . .
C31 C32 C27 119.8(6) . .
C31 C32 C35 116.1(6) . .
C27 C32 C35 124.0(6) . .
O12 C33 C28 129.3(6) . .
N3 C35 C32 125.0(6) . .
N3 C36 C39 117.5(5) . .
N3 C36 C37 106.0(5) . .
C39 C36 C37 109.2(5) . .
N3 C36 C38 106.3(5) . .
C39 C36 C38 106.9(5) . .
C37 C36 C38 110.9(5) . .
O13 C37 C36 108.4(5) . .
O14 C38 C36 112.2(5) . .
O15 C39 C36 113.8(5) . .
C45 C40 C41 119.0(7) . .
C45 C40 C46 119.4(7) . .
C41 C40 C46 121.5(7) . .
C42 C41 C40 119.8(9) . .
C43 C42 C41 121.1(8) . .
C42 C43 C44 119.1(8) . .
C43 C44 C45 120.5(10) . .
C40 C45 C44 120.4(9) . .
O16 C46 O17 124.1(6) . .
O16 C46 C40 118.1(6) . .
O17 C46 C40 117.9(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Gd1 O3 2.300(4) .
Gd1 O4 2.377(4) 5_666
Gd1 O16 2.417(4) .
Gd1 O6 2.422(4) .
Gd1 O13 2.447(4) .
Gd1 O11 2.470(4) .
Gd1 O14 2.497(4) .
Gd1 O7 2.509(5) .
Gd1 N3 2.551(5) .
Gd1 Gd2 3.6801(4) .
Gd1 Gd2 3.7604(4) 5_666
Gd2 O1 2.281(4) .
Gd2 O4 2.404(4) .
Gd2 O11 2.436(4) 5_666
Gd2 O12 2.450(4) 5_666
Gd2 O3 2.470(4) .
Gd2 O4 2.489(4) 5_666
Gd2 N1 2.498(5) .
Gd2 O6 2.511(4) .
Gd2 O3 2.570(4) 5_666
Gd2 Gd2 3.4259(6) 5_666
Gd2 Gd1 3.7604(4) 5_666
O1 C1 1.284(7) .
O2 C7 1.229(8) .
O3 C11 1.414(7) .
O3 Gd2 2.570(4) 5_666
O4 C12 1.424(7) .
O4 Gd1 2.377(4) 5_666
O4 Gd2 2.489(4) 5_666
O5 C13 1.419(7) .
O6 C14 1.320(7) .
O7 C20 1.225(8) .
O8 C24 1.413(8) .
O8 C22 1.420(8) .
O9 C25 1.430(9) .
O10 C26 1.436(8) .
O11 C27 1.305(7) .
O11 Gd2 2.436(4) 5_666
O12 C33 1.237(7) .
O12 Gd2 2.450(4) 5_666
O13 C37 1.414(7) .
O14 C38 1.440(7) .
O15 C39 1.413(8) .
O16 C46 1.249(8) .
O17 C46 1.275(8) .
O18 C47 1.412(10) .
O19 C48 1.449(8) .
O20 C49 1.400(11) .
N1 C9 1.280(8) .
N1 C10 1.476(7) .
N2 C22 1.466(8) .
N2 C23 1.467(8) .
N3 C35 1.276(8) .
N3 C36 1.486(8) .
C1 C2 1.424(9) .
C1 C6 1.428(9) .
C2 C3 1.385(10) .
C2 C7 1.456(10) .
C3 C4 1.366(11) .
C4 C5 1.385(10) .
C4 C8 1.533(10) .
C5 C6 1.404(9) .
C6 C9 1.465(9) .
C10 C13 1.523(8) .
C10 C12 1.529(8) .
C10 C11 1.532(8) .
C14 C19 1.399(9) .
C14 C15 1.425(9) .
C15 C16 1.371(9) .
C15 C22 1.514(9) .
C16 C17 1.417(9) .
C17 C18 1.384(9) .
C17 C21 1.491(9) .
C18 C19 1.400(9) .
C19 C20 1.453(9) .
C23 C26 1.510(9) .
C23 C25 1.539(10) .
C23 C24 1.541(9) .
C27 C32 1.423(9) .
C27 C28 1.424(8) .
C28 C29 1.408(9) .
C28 C33 1.430(9) .
C29 C30 1.378(9) .
C30 C31 1.394(10) .
C30 C34 1.503(9) .
C31 C32 1.396(9) .
C32 C35 1.460(9) .
C36 C39 1.518(8) .
C36 C37 1.536(9) .
C36 C38 1.543(9) .
C40 C45 1.351(11) .
C40 C41 1.393(10) .
C40 C46 1.506(10) .
C41 C42 1.387(11) .
C42 C43 1.360(13) .
C43 C44 1.361(13) .
C44 C45 1.408(12) .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139201115
