#------------------------------------------------------------------------------
#$Date: 2019-11-08 02:31:23 +0200 (Fri, 08 Nov 2019) $
#$Revision: 224780 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/88/7058860.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_7058860
loop_
_publ_author_name
'Wang, Wen-Min'
'Yue, Rong-Xin'
'Gao, Yu'
'Wang, Mei-Jiao'
'Hao, Sha-Sha'
'Shi, Ying'
'Kang, Xiao-Min'
'Wu, Zhi-Lei'
_publ_section_title
;
 Large magnetocaloric effect and remarkable single-molecule-magnet
 behavior in triangle-assembled LnIII6 clusters
;
_journal_issue                   42
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              16639
_journal_paper_doi               10.1039/C9NJ03921J
_journal_volume                  43
_journal_year                    2019
_chemical_formula_moiety         'C72 H102 Gd6 N10 O30'
_chemical_formula_sum            'C72 H102 Gd6 N10 O30'
_chemical_formula_weight         2531.13
_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
_audit_creation_date             2019-09-05
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-09-22 deposited with the CCDC.    2019-10-03 downloaded from the CCDC.
;
_cell_angle_alpha                93.079(2)
_cell_angle_beta                 106.093(2)
_cell_angle_gamma                106.8576(19)
_cell_formula_units_Z            1
_cell_length_a                   11.9049(6)
_cell_length_b                   14.4988(6)
_cell_length_c                   15.2214(7)
_cell_measurement_reflns_used    8935
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.29
_cell_measurement_theta_min      2.64
_cell_volume                     2390.1(2)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_diffrn_ambient_temperature      149.98
_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  0.0957
_diffrn_reflns_av_unetI/netI     0.0735
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            42084
_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         26.022
_diffrn_reflns_theta_min         2.189
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.178
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5692
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0911 before and 0.0631 after correction.
The Ratio of minimum to maximum transmission is 0.7636.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.759
_exptl_crystal_description       block
_exptl_crystal_F_000             1228
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.11
_refine_diff_density_max         2.224
_refine_diff_density_min         -1.212
_refine_diff_density_rms         0.184
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     544
_refine_ls_number_reflns         9421
_refine_ls_number_restraints     52
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0736
_refine_ls_R_factor_gt           0.0420
_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)+(0.0457P)²+3.1371P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0889
_refine_ls_wR_factor_ref         0.1027
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6767
_reflns_number_total             9421
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9nj03921j2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7058860--7058861.cif.'
_cod_original_cell_volume        2390.06(19)
_cod_database_code               7058860
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 H9-H9_$1
 2.2 with sigma of 0.02
3. Rigid bond restraints
 O4, C15
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 O3, C9
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C35, O15
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
4. Uiso/Uaniso restraints and constraints
C35 \\sim O15: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C15) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O3) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C35) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C36B) \\sim Ueq, Uanis(C36A) \\sim Ueq, Uanis(C34B) \\sim Ueq,
Uanis(C34A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C36B) = Uanis(C36A) = Uanis(C34B) = Uanis(C34A)
5. Others
 Sof(C36A)=Sof(H36D)=Sof(H36E)=Sof(H36F)=Sof(C34A)=Sof(H34D)=Sof(H34E)=
 Sof(H34F)=1-FVAR(1)
 Sof(C36B)=Sof(H36A)=Sof(H36B)=Sof(H36C)=Sof(C34B)=Sof(H34A)=Sof(H34B)=
 Sof(H34C)=FVAR(1)
6.a Secondary CH2 refined with riding coordinates:
 N5(H5A,H5B), N4(H4A,H4B), C30(H30A,H30B), C15(H15A,H15B), C29(H29A,H29B),
 C33(H33A,H33B), C28(H28A,H28B), C32(H32A,H32B), C26(H26A,H26B)
6.b Aromatic/amide H refined with riding coordinates:
 N2(H2), C11(H11), C23(H23), C4(H4), C8(H8), C18(H18), C5(H5), C12(H12),
 C3(H3), C13(H13)
6.c Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C1(H1A,H1B,H1C), C16(H16A,H16B,H16C), C21(H21A,H21B,
 H21C), C25(H25A,H25B,H25C), C36B(H36A,H36B,H36C), C34B(H34A,H34B,H34C),
 C36A(H36D,H36E,H36F), C34A(H34D,H34E,H34F)
6.d Idealised tetrahedral OH refined as rotating group:
 O9(H9), O12(H12A)
;
_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
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Gd2 Gd 0.50774(3) 0.48563(2) 0.86132(3) 0.01719(10) Uani 1 1 d . . . . .
Gd1 Gd 0.67138(3) 0.72267(2) 1.05297(3) 0.01777(10) Uani 1 1 d . . . . .
Gd3 Gd 0.44255(4) 0.23187(2) 0.75978(3) 0.02088(10) Uani 1 1 d . . . . .
O2 O 0.6022(4) 0.8468(3) 1.1134(3) 0.0201(11) Uani 1 1 d . . . . .
O5 O 0.8515(5) 0.8531(3) 1.1345(4) 0.0256(12) Uani 1 1 d . . . . .
O4 O 0.5243(5) 0.3891(3) 0.7388(3) 0.0218(12) Uani 1 1 d . U . . .
O14 O 0.3115(4) 0.3150(3) 0.7983(3) 0.0206(11) Uani 1 1 d . . . . .
O11 O 0.5194(4) 0.3416(3) 0.9162(3) 0.0170(11) Uani 1 1 d . . . . .
O10 O 0.6229(4) 0.5438(3) 1.0363(3) 0.0178(11) Uani 1 1 d . . . . .
O6 O 0.8323(5) 0.7141(3) 0.9938(4) 0.0252(12) Uani 1 1 d . . . . .
O7 O 0.6548(5) 0.2435(4) 0.7993(4) 0.0314(13) Uani 1 1 d . . . . .
O1 O 0.5541(5) 0.9470(3) 1.2395(4) 0.0273(12) Uani 1 1 d . . . . .
N2 N 0.6607(6) 0.8138(4) 0.8579(4) 0.0219(14) Uani 1 1 d . . . . .
H2 H 0.685852 0.852445 0.819850 0.026 Uiso 1 1 calc R . . . .
O8 O 0.4813(5) 0.1911(4) 0.6200(4) 0.0299(13) Uani 1 1 d . . . . .
C19 C 0.9210(7) 0.7801(5) 0.9817(6) 0.0264(18) Uani 1 1 d . . . . .
O15 O 0.3545(5) 0.5293(4) 0.7509(4) 0.0343(14) Uani 1 1 d . U . . .
N3 N 0.6075(6) 0.5779(4) 0.7492(4) 0.0225(14) Uani 1 1 d . . . . .
O9 O 0.9619(5) 0.4864(4) 1.0755(4) 0.0403(15) Uani 1 1 d . . . . .
H9 H 0.956529 0.531100 1.043233 0.060 Uiso 1 1 calc DGR . . . .
O13 O 0.2158(5) 0.1113(4) 0.7132(4) 0.0360(14) Uani 1 1 d . . . . .
O3 O 0.5775(4) 0.6608(3) 0.8938(3) 0.0203(11) Uani 1 1 d . U . . .
C9 C 0.6224(7) 0.7199(5) 0.8407(5) 0.0211(16) Uani 1 1 d . U . . .
N5 N 0.7284(5) 0.4758(4) 0.9157(4) 0.0223(14) Uani 1 1 d . . . . .
H5A H 0.740326 0.435294 0.873908 0.027 Uiso 1 1 calc R . . . .
H5B H 0.785114 0.535781 0.924014 0.027 Uiso 1 1 calc R . . . .
N1 N 0.6569(5) 0.8462(4) 0.9450(4) 0.0200(14) Uani 1 1 d . . . . .
C11 C 0.6788(8) 0.7276(5) 0.6927(6) 0.034(2) Uani 1 1 d . . . . .
H11 H 0.700310 0.796607 0.700407 0.041 Uiso 1 1 calc R . . . .
C20 C 0.9677(7) 0.7555(6) 0.9046(6) 0.032(2) Uani 1 1 d . . . . .
H20A H 0.971809 0.688967 0.904561 0.048 Uiso 1 1 calc GR . . . .
H20B H 1.050101 0.801179 0.913425 0.048 Uiso 1 1 calc GR . . . .
H20C H 0.911601 0.760224 0.845513 0.048 Uiso 1 1 calc GR . . . .
C23 C 0.6944(8) 0.2200(6) 0.6555(6) 0.036(2) Uani 1 1 d . . . . .
H23 H 0.758689 0.220732 0.629748 0.043 Uiso 1 1 calc R . . . .
C17 C 0.9432(7) 0.9025(6) 1.1108(5) 0.0257(18) Uani 1 1 d . . . . .
C31 C 0.7373(7) 0.4373(5) 1.0033(5) 0.0210(16) Uani 1 1 d . . . . .
C1 C 0.5053(10) 0.9990(6) 1.2949(7) 0.052(3) Uani 1 1 d . . . . .
H1A H 0.454279 0.952915 1.324165 0.078 Uiso 1 1 calc GR . . . .
H1B H 0.454990 1.032783 1.255545 0.078 Uiso 1 1 calc GR . . . .
H1C H 0.573474 1.046763 1.342791 0.078 Uiso 1 1 calc GR . . . .
N4 N 0.2835(6) 0.2641(5) 0.6201(5) 0.0367(18) Uani 1 1 d . . . . .
H4A H 0.309755 0.327196 0.610689 0.044 Uiso 1 1 calc R . . . .
H4B H 0.273361 0.224745 0.568024 0.044 Uiso 1 1 calc R . . . .
C4 C 0.6656(8) 1.1436(5) 1.1096(6) 0.032(2) Uani 1 1 d . . . . .
H4 H 0.682346 1.211928 1.110570 0.038 Uiso 1 1 calc R . . . .
C24 C 0.5758(8) 0.1994(5) 0.5943(6) 0.0276(19) Uani 1 1 d . . . . .
C8 C 0.6721(7) 0.9377(5) 0.9589(5) 0.0229(17) Uani 1 1 d . . . . .
H8 H 0.691793 0.975206 0.912758 0.028 Uiso 1 1 calc R . . . .
C30 C 0.8523(7) 0.4085(5) 1.0443(6) 0.0260(18) Uani 1 1 d . . . . .
H30A H 0.841513 0.373042 1.096721 0.031 Uiso 1 1 calc R . . . .
H30B H 0.859691 0.363104 0.996930 0.031 Uiso 1 1 calc R . . . .
C10 C 0.6365(7) 0.6752(5) 0.7566(5) 0.0249(18) Uani 1 1 d . . . . .
C15 C 0.5843(8) 0.4222(5) 0.6724(5) 0.0239(17) Uani 1 1 d . U . . .
H15A H 0.529109 0.391083 0.609710 0.029 Uiso 1 1 calc R . . . .
H15B H 0.659763 0.402860 0.683516 0.029 Uiso 1 1 calc R . . . .
C18 C 0.9761(7) 0.8715(6) 1.0352(6) 0.0290(19) Uani 1 1 d . . . . .
H18 H 1.040792 0.916433 1.019434 0.035 Uiso 1 1 calc R . . . .
C14 C 0.6179(7) 0.5297(5) 0.6775(6) 0.0262(18) Uani 1 1 d . . . . .
C5 C 0.6820(7) 1.0892(5) 1.0408(6) 0.0286(19) Uani 1 1 d . . . . .
H5 H 0.707652 1.120197 0.993059 0.034 Uiso 1 1 calc R . . . .
C7 C 0.6244(6) 0.9413(5) 1.1093(5) 0.0192(16) Uani 1 1 d . . . . .
C2 C 0.6019(7) 0.9990(5) 1.1769(5) 0.0215(16) Uani 1 1 d . . . . .
C29 C 0.1960(7) 0.3092(6) 0.7343(5) 0.0259(18) Uani 1 1 d . . . . .
H29A H 0.196544 0.375481 0.721511 0.031 Uiso 1 1 calc R . . . .
H29B H 0.129896 0.283193 0.762572 0.031 Uiso 1 1 calc R . . . .
C12 C 0.6890(10) 0.6768(7) 0.6167(7) 0.052(3) Uani 1 1 d . . . . .
H12 H 0.715755 0.710388 0.570530 0.063 Uiso 1 1 calc R . . . .
C6 C 0.6617(7) 0.9878(5) 1.0390(6) 0.0240(18) Uani 1 1 d . . . . .
C35 C 0.3143(9) 0.5655(7) 0.6840(8) 0.056(3) Uani 1 1 d . U . . .
C22 C 0.7268(8) 0.2400(6) 0.7536(6) 0.034(2) Uani 1 1 d . . . . .
C16 C 1.0207(8) 0.9999(6) 1.1711(6) 0.044(2) Uani 1 1 d . . . . .
H16A H 0.966629 1.036978 1.179543 0.067 Uiso 1 1 calc GR . . . .
H16B H 1.078761 1.036849 1.141023 0.067 Uiso 1 1 calc GR . . . .
H16C H 1.066663 0.988447 1.231411 0.067 Uiso 1 1 calc GR . . . .
C33 C 0.6295(6) 0.3431(5) 0.9873(5) 0.0199(16) Uani 1 1 d . . . . .
H33A H 0.655552 0.287495 0.970244 0.024 Uiso 1 1 calc R . . . .
H33B H 0.609799 0.333961 1.045929 0.024 Uiso 1 1 calc R . . . .
C28 C 0.1229(8) 0.1385(6) 0.6479(6) 0.038(2) Uani 1 1 d . . . . .
H28A H 0.047355 0.123447 0.667036 0.046 Uiso 1 1 calc R . . . .
H28B H 0.102057 0.100480 0.586328 0.046 Uiso 1 1 calc R . . . .
C32 C 0.7311(7) 0.5159(5) 1.0703(5) 0.0184(16) Uani 1 1 d . . . . .
H32A H 0.732101 0.491667 1.129987 0.022 Uiso 1 1 calc R . . . .
H32B H 0.804917 0.573795 1.081598 0.022 Uiso 1 1 calc R . . . .
C3 C 0.6238(8) 1.0978(5) 1.1784(6) 0.0301(19) Uani 1 1 d . . . . .
H3 H 0.610641 1.134587 1.225943 0.036 Uiso 1 1 calc R . . . .
C27 C 0.1669(7) 0.2435(6) 0.6420(6) 0.033(2) Uani 1 1 d . . . . .
O12 O -0.0403(7) 0.2540(6) 0.5797(6) 0.075(2) Uani 1 1 d . . . . .
H12A H -0.072795 0.193894 0.577711 0.113 Uiso 1 1 calc GR . . . .
C13 C 0.6596(9) 0.5765(6) 0.6093(6) 0.038(2) Uani 1 1 d . . . . .
H13 H 0.667655 0.540221 0.558863 0.046 Uiso 1 1 calc R . . . .
C26 C 0.0754(9) 0.2716(8) 0.5624(7) 0.050(3) Uani 1 1 d . . . . .
H26A H 0.109313 0.341368 0.557325 0.060 Uiso 1 1 calc R . . . .
H26B H 0.063656 0.232735 0.503148 0.060 Uiso 1 1 calc R . . . .
C21 C 0.8611(8) 0.2576(8) 0.8094(8) 0.056(3) Uani 1 1 d . . . . .
H21A H 0.894078 0.321588 0.847800 0.084 Uiso 1 1 calc GR . . . .
H21B H 0.909560 0.255519 0.767125 0.084 Uiso 1 1 calc GR . . . .
H21C H 0.866018 0.206915 0.849046 0.084 Uiso 1 1 calc GR . . . .
C25 C 0.5557(11) 0.1852(8) 0.4927(7) 0.060(3) Uani 1 1 d . . . . .
H25A H 0.503725 0.118127 0.466318 0.091 Uiso 1 1 calc GR . . . .
H25B H 0.635329 0.197478 0.481000 0.091 Uiso 1 1 calc GR . . . .
H25C H 0.514847 0.230579 0.463904 0.091 Uiso 1 1 calc GR . . . .
C36B C 0.322(3) 0.498(2) 0.6085(18) 0.068(3) Uani 0.458(13) 1 d . U P A 1
H36A H 0.398612 0.526654 0.593544 0.103 Uiso 0.458(13) 1 calc GR . P A 1
H36B H 0.251344 0.487758 0.553303 0.103 Uiso 0.458(13) 1 calc GR . P A 1
H36C H 0.321500 0.435057 0.629709 0.103 Uiso 0.458(13) 1 calc GR . P A 1
C34B C 0.313(3) 0.6337(18) 0.6526(19) 0.068(3) Uani 0.458(13) 1 d . U P A 1
H34A H 0.368049 0.690677 0.697752 0.103 Uiso 0.458(13) 1 calc GR . P A 1
H34B H 0.228642 0.637380 0.635062 0.103 Uiso 0.458(13) 1 calc GR . P A 1
H34C H 0.340184 0.632615 0.597634 0.103 Uiso 0.458(13) 1 calc GR . P A 1
C36A C 0.301(2) 0.5461(17) 0.6033(16) 0.068(3) Uani 0.542(13) 1 d . U P A 2
H36D H 0.356796 0.599054 0.583813 0.103 Uiso 0.542(13) 1 calc GR . P A 2
H36E H 0.215324 0.538067 0.567520 0.103 Uiso 0.542(13) 1 calc GR . P A 2
H36F H 0.318818 0.485471 0.592733 0.103 Uiso 0.542(13) 1 calc GR . P A 2
C34A C 0.285(2) 0.6439(15) 0.7122(16) 0.068(3) Uani 0.542(13) 1 d . U P A 2
H34D H 0.229463 0.624232 0.749840 0.103 Uiso 0.542(13) 1 calc GR . P A 2
H34E H 0.243340 0.668621 0.657948 0.103 Uiso 0.542(13) 1 calc GR . P A 2
H34F H 0.360031 0.695184 0.748903 0.103 Uiso 0.542(13) 1 calc GR . P A 2
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
Gd1 Gd2 Gd1 112.490(11) 2_667 .
Gd3 Gd2 Gd1 58.180(10) . 2_667
Gd3 Gd2 Gd1 156.125(13) . .
O4 Gd2 Gd1 146.44(12) . .
O4 Gd2 Gd1 94.60(11) . 2_667
O4 Gd2 Gd3 36.68(11) . .
O4 Gd2 O14 67.38(15) . .
O4 Gd2 O10 134.08(15) . 2_667
O4 Gd2 O10 137.57(16) . .
O4 Gd2 O15 87.99(19) . .
O4 Gd2 N3 63.84(17) . .
O4 Gd2 O3 127.12(15) . .
O4 Gd2 N5 74.64(19) . .
O14 Gd2 Gd1 39.05(10) . 2_667
O14 Gd2 Gd1 145.82(10) . .
O14 Gd2 Gd3 40.57(10) . .
O11 Gd2 Gd1 114.34(12) . .
O11 Gd2 Gd1 38.84(11) . 2_667
O11 Gd2 Gd3 43.52(12) . .
O11 Gd2 O4 74.62(16) . .
O11 Gd2 O14 58.93(15) . .
O11 Gd2 O10 74.29(15) . 2_667
O11 Gd2 O10 77.62(15) . .
O11 Gd2 O15 134.25(18) . .
O11 Gd2 N3 130.44(18) . .
O11 Gd2 O3 146.36(17) . .
O11 Gd2 N5 66.19(17) . .
O10 Gd2 Gd1 78.07(11) 2_667 .
O10 Gd2 Gd1 41.70(10) 2_667 2_667
O10 Gd2 Gd1 36.77(9) . .
O10 Gd2 Gd1 82.94(9) . 2_667
O10 Gd2 Gd3 99.16(10) 2_667 .
O10 Gd2 Gd3 120.58(10) . .
O10 Gd2 O14 121.96(14) . .
O10 Gd2 O14 67.81(15) 2_667 .
O10 Gd2 O10 64.50(18) 2_667 .
O10 Gd2 N3 155.26(17) 2_667 .
O10 Gd2 N5 120.56(17) 2_667 .
O15 Gd2 Gd1 103.54(14) . .
O15 Gd2 Gd1 103.69(12) . 2_667
O15 Gd2 Gd3 100.16(14) . .
O15 Gd2 O14 75.33(16) . .
O15 Gd2 O10 133.90(18) . .
O15 Gd2 O10 90.18(17) . 2_667
O15 Gd2 N3 71.72(19) . .
O15 Gd2 O3 76.82(18) . .
O15 Gd2 N5 148.81(18) . .
N3 Gd2 Gd1 89.66(14) . .
N3 Gd2 Gd1 157.73(14) . 2_667
N3 Gd2 Gd3 100.52(14) . .
N3 Gd2 O14 120.89(17) . .
N3 Gd2 O10 116.35(17) . .
N3 Gd2 N5 77.35(19) . .
O3 Gd2 Gd1 138.05(11) . 2_667
O3 Gd2 Gd1 32.80(11) . .
O3 Gd2 Gd3 163.75(11) . .
O3 Gd2 O14 147.93(16) . .
O3 Gd2 O10 96.82(15) . 2_667
O3 Gd2 O10 69.44(15) . .
O3 Gd2 N3 63.29(17) . .
O3 Gd2 N5 93.06(18) . .
N5 Gd2 Gd1 103.37(12) . 2_667
N5 Gd2 Gd1 79.92(14) . .
N5 Gd2 Gd3 81.33(13) . .
N5 Gd2 O14 119.01(16) . .
N5 Gd2 O10 64.97(17) . .
Gd2 Gd1 Gd2 67.510(11) 2_667 .
Gd3 Gd1 Gd2 60.898(10) 2_667 2_667
Gd3 Gd1 Gd2 123.153(12) 2_667 .
O2 Gd1 Gd2 97.86(11) . 2_667
O2 Gd1 Gd2 134.46(12) . .
O2 Gd1 Gd3 41.74(11) . 2_667
O2 Gd1 O10 138.80(15) . .
O2 Gd1 N1 69.67(18) . .
O5 Gd1 Gd2 149.25(12) . .
O5 Gd1 Gd2 129.69(12) . 2_667
O5 Gd1 Gd3 85.63(12) . 2_667
O5 Gd1 O2 73.47(17) . .
O5 Gd1 O11 131.03(17) . 2_667
O5 Gd1 O10 132.73(17) . .
O5 Gd1 N1 79.89(18) . .
O14 Gd1 Gd2 48.51(12) 2_667 2_667
O14 Gd1 Gd2 112.15(12) 2_667 .
O14 Gd1 Gd3 41.38(12) 2_667 2_667
O14 Gd1 O2 80.10(16) 2_667 .
O14 Gd1 O5 81.35(17) 2_667 .
O14 Gd1 O11 65.07(16) 2_667 2_667
O14 Gd1 O10 75.14(16) 2_667 .
O14 Gd1 O6 116.29(18) 2_667 .
O14 Gd1 O3 144.27(16) 2_667 .
O14 Gd1 N1 147.87(18) 2_667 .
O11 Gd1 Gd2 78.96(11) 2_667 .
O11 Gd1 Gd2 37.66(10) 2_667 2_667
O11 Gd1 Gd3 45.57(12) 2_667 2_667
O11 Gd1 O2 66.72(15) 2_667 .
O11 Gd1 O10 73.08(15) 2_667 .
O11 Gd1 N1 110.19(17) 2_667 .
O10 Gd1 Gd2 39.02(11) . .
O10 Gd1 Gd2 41.52(10) . 2_667
O10 Gd1 Gd3 101.68(11) . 2_667
O10 Gd1 N1 135.82(18) . .
O6 Gd1 Gd2 122.22(11) . 2_667
O6 Gd1 Gd2 77.53(13) . .
O6 Gd1 Gd3 151.79(14) . 2_667
O6 Gd1 O2 138.15(16) . .
O6 Gd1 O5 71.74(18) . .
O6 Gd1 O11 154.73(16) . 2_667
O6 Gd1 O10 82.81(15) . .
O6 Gd1 O3 73.81(18) . .
O6 Gd1 N1 81.92(18) . .
O3 Gd1 Gd2 96.32(11) . 2_667
O3 Gd1 Gd2 33.43(11) . .
O3 Gd1 Gd3 134.25(12) . 2_667
O3 Gd1 O2 116.34(17) . .
O3 Gd1 O5 132.50(16) . .
O3 Gd1 O11 91.39(16) . 2_667
O3 Gd1 O10 72.31(16) . .
O3 Gd1 N1 63.65(17) . .
N1 Gd1 Gd2 144.60(14) . 2_667
N1 Gd1 Gd2 97.08(14) . .
N1 Gd1 Gd3 111.08(14) . 2_667
Gd1 Gd3 Gd2 60.922(9) 2_667 .
O2 Gd3 Gd2 98.28(11) 2_667 .
O2 Gd3 Gd1 42.19(11) 2_667 2_667
O2 Gd3 O11 64.15(14) 2_667 .
O2 Gd3 O1 63.21(16) 2_667 2_667
O2 Gd3 O13 67.87(17) 2_667 .
O2 Gd3 N4 126.05(19) 2_667 .
O4 Gd3 Gd2 38.09(12) . .
O4 Gd3 Gd1 98.73(12) . 2_667
O4 Gd3 O2 135.14(16) . 2_667
O4 Gd3 O14 75.31(16) . .
O4 Gd3 O11 71.29(15) . .
O4 Gd3 O7 80.21(18) . .
O4 Gd3 O1 151.30(17) . 2_667
O4 Gd3 O8 84.62(17) . .
O4 Gd3 O13 133.06(18) . .
O4 Gd3 N4 73.3(2) . .
O14 Gd3 Gd2 48.57(12) . .
O14 Gd3 Gd1 39.86(11) . 2_667
O14 Gd3 O2 79.09(15) . 2_667
O14 Gd3 O11 61.20(16) . .
O14 Gd3 O1 133.36(16) . 2_667
O14 Gd3 O13 70.80(17) . .
O14 Gd3 N4 64.69(19) . .
O11 Gd3 Gd2 38.49(9) . .
O11 Gd3 Gd1 41.49(10) . 2_667
O11 Gd3 O1 117.56(16) . 2_667
O11 Gd3 O13 116.26(16) . .
O11 Gd3 N4 120.68(19) . .
O7 Gd3 Gd2 93.69(13) . .
O7 Gd3 Gd1 116.66(13) . 2_667
O7 Gd3 O2 97.62(17) . 2_667
O7 Gd3 O14 140.14(18) . .
O7 Gd3 O11 81.42(17) . .
O7 Gd3 O1 74.72(17) . 2_667
O7 Gd3 O13 144.84(18) . .
O7 Gd3 N4 135.84(19) . .
O1 Gd3 Gd2 155.74(12) 2_667 .
O1 Gd3 Gd1 104.83(11) 2_667 2_667
O1 Gd3 O13 70.15(17) 2_667 .
O8 Gd3 Gd2 122.66(12) . .
O8 Gd3 Gd1 170.03(14) . 2_667
O8 Gd3 O2 138.07(16) . 2_667
O8 Gd3 O14 133.79(17) . .
O8 Gd3 O11 147.53(17) . .
O8 Gd3 O7 73.10(19) . .
O8 Gd3 O1 74.97(16) . 2_667
O8 Gd3 O13 96.04(19) . .
O8 Gd3 N4 69.8(2) . .
O13 Gd3 Gd2 119.36(12) . .
O13 Gd3 Gd1 74.77(13) . 2_667
N4 Gd3 Gd2 86.82(16) . .
N4 Gd3 Gd1 102.03(15) . 2_667
N4 Gd3 O1 116.4(2) . 2_667
N4 Gd3 O13 63.27(19) . .
Gd3 O2 Gd1 96.07(15) 2_667 .
C7 O2 Gd1 134.1(4) . .
C7 O2 Gd3 124.9(4) . 2_667
C17 O5 Gd1 132.1(5) . .
Gd3 O4 Gd2 105.23(17) . .
C15 O4 Gd2 127.0(4) . .
C15 O4 Gd3 127.5(4) . .
Gd1 O14 Gd2 92.45(16) 2_667 .
Gd1 O14 Gd3 98.75(17) 2_667 .
Gd3 O14 Gd2 90.85(15) . .
C29 O14 Gd2 123.7(4) . .
C29 O14 Gd1 121.9(4) . 2_667
C29 O14 Gd3 121.4(4) . .
Gd2 O11 Gd1 103.49(17) . 2_667
Gd2 O11 Gd3 97.99(16) . .
Gd1 O11 Gd3 92.94(16) 2_667 .
C33 O11 Gd2 118.7(4) . .
C33 O11 Gd1 116.9(4) . 2_667
C33 O11 Gd3 122.1(4) . .
Gd2 O10 Gd2 115.50(18) 2_667 .
Gd2 O10 Gd1 96.78(16) 2_667 .
Gd1 O10 Gd2 104.21(16) . .
C32 O10 Gd2 114.4(4) . .
C32 O10 Gd2 112.3(4) . 2_667
C32 O10 Gd1 111.9(4) . .
C19 O6 Gd1 131.4(5) . .
C22 O7 Gd3 134.3(6) . .
C1 O1 Gd3 127.9(4) . 2_667
C2 O1 Gd3 117.1(4) . 2_667
C2 O1 C1 115.0(5) . .
C9 N2 N1 111.3(5) . .
C24 O8 Gd3 136.2(5) . .
O6 C19 C20 116.3(7) . .
O6 C19 C18 124.3(7) . .
C18 C19 C20 119.4(7) . .
C35 O15 Gd2 155.6(6) . .
C10 N3 Gd2 120.2(5) . .
C14 N3 Gd2 120.2(4) . .
C14 N3 C10 119.1(6) . .
C28 O13 Gd3 117.0(5) . .
Gd1 O3 Gd2 113.78(18) . .
C9 O3 Gd2 125.2(4) . .
C9 O3 Gd1 112.5(4) . .
N2 C9 O3 125.5(7) . .
N2 C9 C10 117.2(6) . .
O3 C9 C10 117.2(6) . .
C31 N5 Gd2 104.3(4) . .
N2 N1 Gd1 112.2(4) . .
C8 N1 Gd1 132.2(5) . .
C8 N1 N2 113.8(6) . .
C10 C11 C12 118.4(7) . .
C24 C23 C22 125.3(8) . .
O5 C17 C18 124.1(7) . .
O5 C17 C16 116.1(7) . .
C18 C17 C16 119.8(7) . .
N5 C31 C30 115.8(6) . .
N5 C31 C33 108.5(6) . .
N5 C31 C32 106.1(6) . .
C30 C31 C33 104.8(6) . .
C32 C31 C30 109.9(6) . .
C32 C31 C33 111.9(6) . .
C27 N4 Gd3 107.1(5) . .
C5 C4 C3 119.4(7) . .
O8 C24 C23 123.5(8) . .
O8 C24 C25 116.7(8) . .
C23 C24 C25 119.8(8) . .
N1 C8 C6 125.0(7) . .
O9 C30 C31 114.7(6) . .
N3 C10 C9 113.4(6) . .
N3 C10 C11 122.6(7) . .
C11 C10 C9 123.9(6) . .
O4 C15 C14 111.0(6) . .
C19 C18 C17 124.9(7) . .
N3 C14 C15 117.0(6) . .
N3 C14 C13 122.2(7) . .
C13 C14 C15 120.8(7) . .
C4 C5 C6 121.7(7) . .
O2 C7 C2 118.6(6) . .
O2 C7 C6 124.3(7) . .
C6 C7 C2 117.0(6) . .
O1 C2 C7 114.3(6) . .
C3 C2 O1 123.3(7) . .
C3 C2 C7 122.4(7) . .
O14 C29 C27 112.8(6) . .
C13 C12 C11 118.9(7) . .
C5 C6 C8 116.1(7) . .
C7 C6 C8 124.0(6) . .
C7 C6 C5 119.7(7) . .
O15 C35 C36B 99.8(13) . .
O15 C35 C34A 109.3(14) . .
C34B C35 O15 147.7(19) . .
C34B C35 C36B 104.1(19) . .
C36A C35 O15 132.1(16) . .
C36A C35 C34A 118.5(15) . .
O7 C22 C23 126.1(8) . .
O7 C22 C21 116.2(8) . .
C23 C22 C21 117.7(8) . .
O11 C33 C31 113.9(5) . .
O13 C28 C27 110.4(7) . .
O10 C32 C31 112.3(6) . .
C2 C3 C4 119.6(7) . .
N4 C27 C29 106.1(7) . .
N4 C27 C28 107.9(7) . .
N4 C27 C26 106.9(7) . .
C29 C27 C26 111.0(7) . .
C28 C27 C29 113.3(7) . .
C28 C27 C26 111.2(8) . .
C12 C13 C14 118.7(8) . .
O12 C26 C27 109.9(8) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Gd2 Gd1 3.6880(5) 2_667
Gd2 Gd1 4.0008(5) .
Gd2 Gd3 3.6872(5) .
Gd2 O4 2.357(5) .
Gd2 O14 2.765(5) .
Gd2 O11 2.317(4) .
Gd2 O10 2.462(4) 2_667
Gd2 O10 2.598(5) .
Gd2 O15 2.374(5) .
Gd2 N3 2.562(6) .
Gd2 O3 2.408(5) .
Gd2 N5 2.575(6) .
Gd1 Gd3 3.5857(5) 2_667
Gd1 O2 2.422(5) .
Gd1 O5 2.374(5) .
Gd1 O14 2.325(5) 2_667
Gd1 O11 2.379(4) 2_667
Gd1 O10 2.471(4) .
Gd1 O6 2.363(5) .
Gd1 O3 2.368(5) .
Gd1 N1 2.505(6) .
Gd3 O2 2.401(5) 2_667
Gd3 O4 2.283(4) .
Gd3 O14 2.398(5) .
Gd3 O11 2.564(5) .
Gd3 O7 2.382(5) .
Gd3 O1 2.606(5) 2_667
Gd3 O8 2.379(5) .
Gd3 O13 2.629(6) .
Gd3 N4 2.591(7) .
O2 C7 1.327(8) .
O5 C17 1.276(8) .
O4 C15 1.420(8) .
O14 C29 1.424(9) .
O11 C33 1.444(8) .
O10 C32 1.429(8) .
O6 C19 1.267(8) .
O7 C22 1.255(9) .
O1 C1 1.440(9) .
O1 C2 1.389(9) .
N2 C9 1.290(9) .
N2 N1 1.399(8) .
O8 C24 1.267(9) .
C19 C20 1.498(11) .
C19 C18 1.390(11) .
O15 C35 1.214(10) .
N3 C10 1.342(9) .
N3 C14 1.319(9) .
O9 C30 1.395(9) .
O13 C28 1.433(10) .
O3 C9 1.312(8) .
C9 C10 1.475(10) .
N5 C31 1.462(9) .
N1 C8 1.283(9) .
C11 C10 1.381(10) .
C11 C12 1.391(12) .
C23 C24 1.395(12) .
C23 C22 1.425(12) .
C17 C18 1.405(11) .
C17 C16 1.524(11) .
C31 C30 1.524(10) .
C31 C33 1.532(9) .
C31 C32 1.520(10) .
N4 C27 1.467(10) .
C4 C5 1.367(11) .
C4 C3 1.400(11) .
C24 C25 1.491(12) .
C8 C6 1.440(10) .
C15 C14 1.484(9) .
C14 C13 1.397(10) .
C5 C6 1.417(10) .
C7 C2 1.421(10) .
C7 C6 1.402(10) .
C2 C3 1.377(10) .
C29 C27 1.547(11) .
C12 C13 1.383(11) .
C35 C36B 1.51(3) .
C35 C34B 1.12(2) .
C35 C36A 1.20(2) .
C35 C34A 1.37(2) .
C22 C21 1.526(13) .
C28 C27 1.475(12) .
C27 C26 1.550(12) .
O12 C26 1.426(11) .
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
Gd2 O4 C15 C14 -10.7(9) .
Gd2 O14 C29 C27 116.5(6) .
Gd2 O11 C33 C31 -12.4(7) .
Gd2 O10 C32 C31 119.6(5) 2_667
Gd2 O10 C32 C31 -14.6(6) .
Gd2 O15 C35 C36B 68(2) .
Gd2 O15 C35 C34B -69(4) .
Gd2 O15 C35 C36A 66(3) .
Gd2 O15 C35 C34A -112(2) .
Gd2 N3 C10 C9 8.5(9) .
Gd2 N3 C10 C11 -173.3(6) .
Gd2 N3 C14 C15 -7.5(10) .
Gd2 N3 C14 C13 173.1(7) .
Gd2 O3 C9 N2 -179.5(6) .
Gd2 O3 C9 C10 -3.0(9) .
Gd2 N5 C31 C30 170.7(5) .
Gd2 N5 C31 C33 53.3(6) .
Gd2 N5 C31 C32 -67.1(5) .
Gd1 O2 C7 C2 -159.3(5) .
Gd1 O2 C7 C6 24.9(11) .
Gd1 O5 C17 C18 -19.5(11) .
Gd1 O5 C17 C16 161.6(6) .
Gd1 O14 C29 C27 -125.1(5) 2_667
Gd1 O11 C33 C31 -137.6(5) 2_667
Gd1 O10 C32 C31 -132.8(5) .
Gd1 O6 C19 C20 -151.1(5) .
Gd1 O6 C19 C18 29.3(12) .
Gd1 O3 C9 N2 -33.8(9) .
Gd1 O3 C9 C10 142.8(6) .
Gd1 N1 C8 C6 -22.5(11) .
Gd3 O2 C7 C2 -10.4(9) 2_667
Gd3 O2 C7 C6 173.8(5) 2_667
Gd3 O4 C15 C14 176.7(5) .
Gd3 O14 C29 C27 1.1(8) .
Gd3 O11 C33 C31 109.6(5) .
Gd3 O7 C22 C23 -4.6(13) .
Gd3 O7 C22 C21 176.3(6) .
Gd3 O1 C2 C7 11.6(8) 2_667
Gd3 O1 C2 C3 -169.5(6) 2_667
Gd3 O8 C24 C23 15.1(11) .
Gd3 O8 C24 C25 -165.3(6) .
Gd3 O13 C28 C27 -17.9(8) .
Gd3 N4 C27 C29 56.5(7) .
Gd3 N4 C27 C28 -65.2(7) .
Gd3 N4 C27 C26 175.1(6) .
O2 C7 C2 O1 -1.9(10) .
O2 C7 C2 C3 179.2(7) .
O2 C7 C6 C8 4.6(12) .
O2 C7 C6 C5 179.5(7) .
O5 C17 C18 C19 -6.4(13) .
O4 C15 C14 N3 11.0(10) .
O4 C15 C14 C13 -169.6(8) .
O14 C29 C27 N4 -40.0(8) .
O14 C29 C27 C28 78.2(8) .
O14 C29 C27 C26 -155.9(6) .
O6 C19 C18 C17 1.5(13) .
O1 C2 C3 C4 -176.4(7) .
N2 C9 C10 N3 172.9(7) .
N2 C9 C10 C11 -5.2(12) .
N2 N1 C8 C6 174.3(7) .
N3 C14 C13 C12 -1.1(14) .
O13 C28 C27 N4 55.2(9) .
O13 C28 C27 C29 -61.9(9) .
O13 C28 C27 C26 172.2(7) .
O3 C9 C10 N3 -3.9(10) .
O3 C9 C10 C11 177.9(8) .
C9 N2 N1 Gd1 25.4(7) .
C9 N2 N1 C8 -167.9(7) .
N5 C31 C30 O9 68.3(9) .
N5 C31 C33 O11 -31.2(8) .
N5 C31 C32 O10 55.7(7) .
N1 N2 C9 O3 4.4(10) .
N1 N2 C9 C10 -172.2(6) .
N1 C8 C6 C5 -180.0(7) .
N1 C8 C6 C7 -4.9(12) .
C11 C12 C13 C14 1.5(15) .
C20 C19 C18 C17 -178.2(7) .
C1 O1 C2 C7 -166.8(7) .
C1 O1 C2 C3 12.1(11) .
N4 C27 C26 O12 -179.6(8) .
C4 C5 C6 C8 174.9(8) .
C4 C5 C6 C7 -0.3(12) .
C24 C23 C22 O7 -1.1(14) .
C24 C23 C22 C21 178.0(8) .
C30 C31 C33 O11 -155.4(6) .
C30 C31 C32 O10 -178.4(5) .
C10 N3 C14 C15 -179.8(7) .
C10 N3 C14 C13 0.8(12) .
C10 C11 C12 C13 -1.6(15) .
C15 C14 C13 C12 179.5(9) .
C14 N3 C10 C9 -179.1(7) .
C14 N3 C10 C11 -0.9(12) .
C5 C4 C3 C2 1.1(13) .
C7 C2 C3 C4 2.4(12) .
C2 C7 C6 C8 -171.3(7) .
C2 C7 C6 C5 3.6(11) .
C29 C27 C26 O12 -64.2(10) .
C12 C11 C10 N3 1.4(14) .
C12 C11 C10 C9 179.4(9) .
C6 C7 C2 O1 174.2(6) .
C6 C7 C2 C3 -4.7(11) .
C22 C23 C24 O8 -3.8(13) .
C22 C23 C24 C25 176.6(8) .
C16 C17 C18 C19 172.6(8) .
C33 C31 C30 O9 -172.3(6) .
C33 C31 C32 O10 -62.4(7) .
C28 C27 C26 O12 62.9(10) .
C32 C31 C30 O9 -51.9(8) .
C32 C31 C33 O11 85.5(7) .
C3 C4 C5 C6 -2.1(13) .
