#------------------------------------------------------------------------------
#$Date: 2022-08-31 01:56:31 +0300 (Wed, 31 Aug 2022) $
#$Revision: 277471 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/10/7711089.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_7711089
loop_
_publ_author_name
'Wang, Wen-Min'
'Xin, Xiao-Yan'
'Qiao, Na'
'Wu, Zhi-Lei'
'Li, Ling'
'Zou, Ji-Yong'
_publ_section_title
;
 Self-assembly of octanuclear Ln(iii)-based clusters: their large
 magnetocaloric effects and highly efficient conversion of CO2
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT01892F
_journal_year                    2022
_chemical_formula_moiety         'C72 H94 Gd8 N6 O32'
_chemical_formula_sum            'C72 H94 Gd8 N6 O32'
_chemical_formula_weight         2813.53
_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     iterative
_audit_creation_date             2018-12-14
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2022-07-27 deposited with the CCDC.	2022-08-17 downloaded from the CCDC.
;
_cell_angle_alpha                101.989(3)
_cell_angle_beta                 103.363(2)
_cell_angle_gamma                115.054(2)
_cell_formula_units_Z            1
_cell_length_a                   12.9380(6)
_cell_length_b                   14.4685(7)
_cell_length_c                   14.6297(8)
_cell_measurement_reflns_used    9920
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.39
_cell_measurement_theta_min      2.61
_cell_volume                     2264.0(2)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       '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)'
_computing_structure_solution
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_diffrn_ambient_temperature      149.99
_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_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0760
_diffrn_reflns_av_unetI/netI     0.0565
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_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       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            42076
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.022
_diffrn_reflns_theta_min         2.278
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.850
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5478
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0950 before and 0.0629 after correction.
The Ratio of minimum to maximum transmission is 0.7349.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.064
_exptl_crystal_description       block
_exptl_crystal_F_000             1336
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.467
_refine_diff_density_min         -1.416
_refine_diff_density_rms         0.199
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     542
_refine_ls_number_reflns         8878
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0609
_refine_ls_R_factor_gt           0.0356
_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)+(0.0270P)²+5.0993P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0675
_refine_ls_wR_factor_ref         0.0753
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6697
_reflns_number_total             8878
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt01892f2.cif
_cod_data_source_block           1
_cod_database_code               7711089
_shelx_shelxl_version_number     2016/6
_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   0.517
_shelx_estimated_absorpt_t_min   0.282
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C35(H35A,H35B), C12(H12A,H12B), C33(H33A,H33B)
2.b Aromatic/amide H refined with riding coordinates:
 C9(H9), C3(H3), C4(H4), C7(H7), C1(H1), C30(H30), C2(H2), C10(H10), C15(H15),
 C25(H25), C20(H20)
2.c Idealised Me refined as rotating group:
 C36(H36A,H36B,H36C), C32(H32A,H32B,H32C), C13(H13A,H13B,H13C), C28(H28A,H28B,
 H28C), C34(H34A,H34B,H34C), C18(H18A,H18B,H18C), C17(H17A,H17B,H17C), C22(H22A,
 H22B,H22C), C23(H23A,H23B,H23C), C27(H27A,H27B,H27C)
;
_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
Gd4 Gd 0.79381(3) -0.09758(3) 0.34127(2) 0.01517(8) Uani 1 1 d . . . . .
Gd2 Gd 1.00569(3) 0.18651(3) 0.51208(2) 0.01549(8) Uani 1 1 d . . . . .
Gd1 Gd 0.88375(3) -0.03308(3) 0.63871(2) 0.01533(8) Uani 1 1 d . . . . .
Gd3 Gd 0.90627(3) 0.12069(3) 0.24488(2) 0.01706(8) Uani 1 1 d . . . . .
O16 O 1.0418(4) -0.0567(4) 0.6270(3) 0.0183(10) Uani 1 1 d . . . . .
O15 O 0.8234(4) -0.1594(4) 0.4770(3) 0.0191(10) Uani 1 1 d . . . . .
O3 O 0.8154(4) 0.0321(4) 0.4879(3) 0.0202(10) Uani 1 1 d . . . . .
O13 O 0.9419(4) 0.2445(4) 0.3890(3) 0.0213(10) Uani 1 1 d . . . . .
O12 O 0.7303(4) -0.0121(4) 0.2448(3) 0.0231(11) Uani 1 1 d . . . . .
O9 O 0.7223(4) -0.2264(4) 0.1858(3) 0.0316(12) Uani 1 1 d . . . . .
O5 O 1.1797(4) 0.3536(4) 0.5998(3) 0.0296(12) Uani 1 1 d . . . . .
O7 O 1.0061(4) 0.2415(4) 0.1684(3) 0.0300(12) Uani 1 1 d . . . . .
O8 O 0.5961(4) -0.2272(4) 0.3183(3) 0.0315(12) Uani 1 1 d . . . . .
O10 O 0.6815(4) -0.1344(4) 0.6187(3) 0.0267(11) Uani 1 1 d . . . . .
O11 O 0.8523(4) -0.2059(4) 0.6596(3) 0.0227(11) Uani 1 1 d . . . . .
O2 O 0.7744(4) 0.0882(4) 0.6461(3) 0.0232(11) Uani 1 1 d . . . . .
N3 N 0.9010(5) 0.0962(5) 0.8108(4) 0.0238(13) Uani 1 1 d . . . . .
O4 O 0.9473(4) 0.2897(4) 0.6083(3) 0.0266(11) Uani 1 1 d . . . . .
O6 O 0.7720(4) 0.1743(4) 0.1685(3) 0.0300(12) Uani 1 1 d . . . . .
C6 C 1.0358(6) 0.0559(6) 0.8852(5) 0.0214(15) Uani 1 1 d . . . . .
O14 O 1.0447(4) 0.1375(4) 0.6574(3) 0.0199(10) Uani 1 1 d . . . . .
N2 N 0.9829(5) 0.1139(5) 0.9023(4) 0.0257(14) Uani 1 1 d . . . . .
N1 N 1.1868(5) 0.0082(5) 0.9469(4) 0.0257(14) Uani 1 1 d . . . . .
C9 C 0.6614(6) 0.1531(6) 0.6999(5) 0.0299(17) Uani 1 1 d . . . . .
H9 H 0.629053 0.182803 0.742056 0.036 Uiso 1 1 calc R . . . .
C16 C 1.2107(7) 0.4364(6) 0.6754(5) 0.0295(17) Uani 1 1 d . . . . .
C3 C 1.2622(7) 0.1454(6) 1.1428(5) 0.0303(18) Uani 1 1 d . . . . .
H3 H 1.288862 0.192747 1.209261 0.036 Uiso 1 1 calc R . . . .
C35 C 0.9332(7) 0.3404(6) 0.3997(5) 0.0264(16) Uani 1 1 d . . . . .
H35A H 0.946786 0.365361 0.343329 0.032 Uiso 1 1 calc R . . . .
H35B H 0.997873 0.398405 0.462643 0.032 Uiso 1 1 calc R . . . .
C4 C 1.1667(7) 0.1354(6) 1.0669(5) 0.0300(17) Uani 1 1 d . . . . .
H4 H 1.125198 0.174268 1.080468 0.036 Uiso 1 1 calc R . . . .
C8 C 0.7517(6) 0.1300(6) 0.7287(5) 0.0245(16) Uani 1 1 d . . . . .
C14 C 1.0022(7) 0.3815(6) 0.6757(5) 0.0325(18) Uani 1 1 d . . . . .
C12 C 0.7094(6) 0.0434(6) 0.4700(5) 0.0281(17) Uani 1 1 d . . . . .
H12A H 0.636401 -0.028221 0.428384 0.034 Uiso 1 1 calc R . . . .
H12B H 0.715334 0.093622 0.432162 0.034 Uiso 1 1 calc R . . . .
C26 C 0.6189(8) -0.3050(7) 0.1264(5) 0.042(2) Uani 1 1 d . . . . .
C7 C 0.8314(6) 0.1371(6) 0.8194(5) 0.0272(17) Uani 1 1 d . . . . .
H7 H 0.832704 0.170571 0.883071 0.033 Uiso 1 1 calc R . . . .
C1 C 1.2778(7) 0.0186(6) 1.0224(5) 0.0300(18) Uani 1 1 d . . . . .
H1 H 1.316965 -0.022168 1.007763 0.036 Uiso 1 1 calc R . . . .
C11 C 0.6942(6) 0.0853(6) 0.5634(5) 0.0233(16) Uani 1 1 d . . . . .
O1 O 1.0100(4) -0.0116(4) 0.7987(3) 0.0241(11) Uani 1 1 d . . . . .
C31 C 0.7553(6) -0.3002(6) 0.6230(5) 0.0246(16) Uani 1 1 d . . . . .
C29 C 0.6052(6) -0.2336(6) 0.5946(5) 0.0273(17) Uani 1 1 d . . . . .
C5 C 1.1336(6) 0.0672(6) 0.9706(5) 0.0216(15) Uani 1 1 d . . . . .
C30 C 0.6366(6) -0.3163(6) 0.5895(5) 0.0277(16) Uani 1 1 d . . . . .
H30 H 0.571330 -0.389385 0.560910 0.033 Uiso 1 1 calc R . . . .
C2 C 1.3173(7) 0.0854(7) 1.1199(6) 0.036(2) Uani 1 1 d . . . . .
H2 H 1.381898 0.089934 1.170752 0.044 Uiso 1 1 calc R . . . .
C33 C 0.6077(6) -0.0638(6) 0.1760(5) 0.0303(18) Uani 1 1 d . . . . .
H33A H 0.561749 -0.137763 0.178016 0.036 Uiso 1 1 calc R . . . .
H33B H 0.608443 -0.071522 0.107403 0.036 Uiso 1 1 calc R . . . .
C10 C 0.6239(6) 0.1239(6) 0.5933(5) 0.0310(18) Uani 1 1 d . . . . .
H10 H 0.561237 0.130304 0.551220 0.037 Uiso 1 1 calc R . . . .
C36 C 0.8101(7) 0.3214(7) 0.4017(6) 0.039(2) Uani 1 1 d . . . . .
H36A H 0.746275 0.267506 0.337693 0.059 Uiso 1 1 calc GR . . . .
H36B H 0.808518 0.389895 0.412462 0.059 Uiso 1 1 calc GR . . . .
H36C H 0.795283 0.294501 0.456197 0.059 Uiso 1 1 calc GR . . . .
C32 C 0.7729(7) -0.3979(6) 0.6170(6) 0.0341(18) Uani 1 1 d . . . . .
H32A H 0.814822 -0.404435 0.570161 0.051 Uiso 1 1 calc GR . . . .
H32B H 0.693031 -0.463807 0.593480 0.051 Uiso 1 1 calc GR . . . .
H32C H 0.822342 -0.388834 0.683499 0.051 Uiso 1 1 calc GR . . . .
C21 C 0.9805(7) 0.2941(7) 0.1150(5) 0.0328(19) Uani 1 1 d . . . . .
C13 C 0.9218(8) 0.4161(7) 0.7170(7) 0.053(3) Uani 1 1 d . . . . .
H13A H 0.866255 0.422350 0.663568 0.079 Uiso 1 1 calc GR . . . .
H13B H 0.973251 0.486630 0.771417 0.079 Uiso 1 1 calc GR . . . .
H13C H 0.874047 0.361699 0.742638 0.079 Uiso 1 1 calc GR . . . .
C28 C 0.4745(7) -0.2630(7) 0.5726(6) 0.044(2) Uani 1 1 d . . . . .
H28A H 0.467537 -0.218720 0.628864 0.066 Uiso 1 1 calc GR . . . .
H28B H 0.425527 -0.340172 0.562729 0.066 Uiso 1 1 calc GR . . . .
H28C H 0.444484 -0.249438 0.511665 0.066 Uiso 1 1 calc GR . . . .
C15 C 1.1275(7) 0.4514(7) 0.7134(6) 0.040(2) Uani 1 1 d . . . . .
H15 H 1.159334 0.514887 0.769846 0.048 Uiso 1 1 calc R . . . .
C19 C 0.7687(8) 0.2313(6) 0.1141(5) 0.0342(19) Uani 1 1 d . . . . .
C24 C 0.5141(7) -0.3163(7) 0.2489(6) 0.039(2) Uani 1 1 d . . . . .
C34 C 0.5436(7) -0.0024(7) 0.1986(6) 0.045(2) Uani 1 1 d . . . . .
H34A H 0.459539 -0.041868 0.150145 0.067 Uiso 1 1 calc GR . . . .
H34B H 0.586766 0.069846 0.194121 0.067 Uiso 1 1 calc GR . . . .
H34C H 0.542199 0.005203 0.266393 0.067 Uiso 1 1 calc GR . . . .
C25 C 0.5182(7) -0.3531(7) 0.1548(6) 0.044(2) Uani 1 1 d . . . . .
H25 H 0.446937 -0.415926 0.105971 0.053 Uiso 1 1 calc R . . . .
C20 C 0.8677(7) 0.2901(6) 0.0864(5) 0.0333(18) Uani 1 1 d . . . . .
H20 H 0.856618 0.330125 0.044805 0.040 Uiso 1 1 calc R . . . .
C18 C 0.6533(8) 0.2375(8) 0.0815(6) 0.050(2) Uani 1 1 d . . . . .
H18A H 0.585220 0.165455 0.037239 0.074 Uiso 1 1 calc GR . . . .
H18B H 0.664127 0.289083 0.045628 0.074 Uiso 1 1 calc GR . . . .
H18C H 0.635323 0.262092 0.140550 0.074 Uiso 1 1 calc GR . . . .
C17 C 1.3450(7) 0.5175(7) 0.7211(7) 0.054(3) Uani 1 1 d . . . . .
H17A H 1.388376 0.487217 0.757768 0.081 Uiso 1 1 calc GR . . . .
H17B H 1.358160 0.584457 0.767405 0.081 Uiso 1 1 calc GR . . . .
H17C H 1.376232 0.533818 0.668124 0.081 Uiso 1 1 calc GR . . . .
C22 C 1.0785(7) 0.3580(7) 0.0785(6) 0.042(2) Uani 1 1 d . . . . .
H22A H 1.158047 0.397008 0.133383 0.063 Uiso 1 1 calc GR . . . .
H22B H 1.060650 0.410358 0.055357 0.063 Uiso 1 1 calc GR . . . .
H22C H 1.080411 0.308151 0.023076 0.063 Uiso 1 1 calc GR . . . .
C23 C 0.4076(7) -0.3853(7) 0.2735(7) 0.058(3) Uani 1 1 d . . . . .
H23A H 0.433876 -0.416501 0.321412 0.087 Uiso 1 1 calc GR . . . .
H23B H 0.343036 -0.444095 0.212254 0.087 Uiso 1 1 calc GR . . . .
H23C H 0.376188 -0.340539 0.303134 0.087 Uiso 1 1 calc GR . . . .
C27 C 0.6094(10) -0.3450(8) 0.0189(6) 0.070(3) Uani 1 1 d . . . . .
H27A H 0.614647 -0.289209 -0.011042 0.106 Uiso 1 1 calc GR . . . .
H27B H 0.530985 -0.411899 -0.019259 0.106 Uiso 1 1 calc GR . . . .
H27C H 0.676449 -0.359608 0.017324 0.106 Uiso 1 1 calc GR . . . .
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
_geom_angle_publ_flag
Gd2 Gd4 Gd2 89.426(11) . 2_756 ?
Gd2 Gd4 Gd1 56.977(8) 2_756 . ?
Gd2 Gd4 Gd1 61.253(9) . . ?
Gd1 Gd4 Gd2 63.654(9) 2_756 2_756 ?
Gd1 Gd4 Gd2 60.776(9) 2_756 . ?
Gd1 Gd4 Gd1 92.808(10) 2_756 . ?
Gd3 Gd4 Gd2 58.996(9) . . ?
Gd3 Gd4 Gd2 124.037(11) . 2_756 ?
Gd3 Gd4 Gd1 120.171(11) . . ?
Gd3 Gd4 Gd1 60.674(9) . 2_756 ?
O16 Gd4 Gd2 33.13(11) 2_756 . ?
O16 Gd4 Gd2 89.00(11) 2_756 2_756 ?
O16 Gd4 Gd1 34.41(11) 2_756 2_756 ?
O16 Gd4 Gd1 88.27(10) 2_756 . ?
O16 Gd4 Gd3 38.87(11) 2_756 . ?
O16 Gd4 O15 108.81(15) 2_756 . ?
O16 Gd4 O3 72.79(15) 2_756 . ?
O16 Gd4 O12 74.56(15) 2_756 . ?
O16 Gd4 O9 115.55(16) 2_756 . ?
O16 Gd4 O8 163.01(17) 2_756 . ?
O16 Gd4 O14 73.14(16) 2_756 2_756 ?
O15 Gd4 Gd2 37.04(10) . 2_756 ?
O15 Gd4 Gd2 90.03(11) . . ?
O15 Gd4 Gd1 95.98(10) . 2_756 ?
O15 Gd4 Gd1 32.12(11) . . ?
O15 Gd4 Gd3 147.08(11) . . ?
O15 Gd4 O3 71.57(15) . . ?
O15 Gd4 O14 74.33(14) . 2_756 ?
O3 Gd4 Gd2 94.28(10) . 2_756 ?
O3 Gd4 Gd2 39.79(10) . . ?
O3 Gd4 Gd1 40.24(10) . . ?
O3 Gd4 Gd1 98.03(10) . 2_756 ?
O3 Gd4 Gd3 88.10(11) . . ?
O12 Gd4 Gd2 81.64(11) . . ?
O12 Gd4 Gd2 161.34(11) . 2_756 ?
O12 Gd4 Gd1 97.72(11) . 2_756 ?
O12 Gd4 Gd1 129.49(11) . . ?
O12 Gd4 Gd3 37.68(11) . . ?
O12 Gd4 O15 157.85(15) . . ?
O12 Gd4 O3 89.30(16) . . ?
O12 Gd4 O9 81.22(17) . . ?
O12 Gd4 O8 94.48(16) . . ?
O12 Gd4 O14 126.36(15) . 2_756 ?
O9 Gd4 Gd2 98.52(13) . 2_756 ?
O9 Gd4 Gd2 147.95(13) . . ?
O9 Gd4 Gd1 95.10(12) . 2_756 ?
O9 Gd4 Gd1 146.79(13) . . ?
O9 Gd4 Gd3 91.59(13) . . ?
O9 Gd4 O15 114.80(17) . . ?
O9 Gd4 O3 164.73(16) . . ?
O9 Gd4 O8 74.47(17) . . ?
O9 Gd4 O14 75.72(16) . 2_756 ?
O8 Gd4 Gd2 103.46(12) . 2_756 ?
O8 Gd4 Gd2 133.82(13) . . ?
O8 Gd4 Gd1 88.96(11) . . ?
O8 Gd4 Gd1 162.57(13) . 2_756 ?
O8 Gd4 Gd3 132.13(12) . . ?
O8 Gd4 O15 76.54(15) . . ?
O8 Gd4 O3 94.51(16) . . ?
O8 Gd4 O14 123.67(17) . 2_756 ?
O14 Gd4 Gd2 37.45(10) 2_756 2_756 ?
O14 Gd4 Gd2 93.25(11) 2_756 . ?
O14 Gd4 Gd1 39.00(10) 2_756 2_756 ?
O14 Gd4 Gd1 90.90(10) 2_756 . ?
O14 Gd4 Gd3 95.06(10) 2_756 . ?
O14 Gd4 O3 119.52(14) 2_756 . ?
Gd4 Gd2 Gd4 90.573(10) . 2_756 ?
Gd4 Gd2 Gd1 63.478(9) . . ?
Gd4 Gd2 Gd1 56.854(9) 2_756 . ?
Gd4 Gd2 Gd1 59.453(9) . 2_756 ?
Gd1 Gd2 Gd4 64.657(9) 2_756 2_756 ?
Gd1 Gd2 Gd1 93.375(10) 2_756 . ?
Gd3 Gd2 Gd4 124.831(11) . 2_756 ?
Gd3 Gd2 Gd4 59.190(9) . . ?
Gd3 Gd2 Gd1 60.268(9) . 2_756 ?
Gd3 Gd2 Gd1 122.586(12) . . ?
O16 Gd2 Gd4 89.97(11) 2_756 2_756 ?
O16 Gd2 Gd4 32.79(11) 2_756 . ?
O16 Gd2 Gd1 90.08(11) 2_756 . ?
O16 Gd2 Gd1 33.47(11) 2_756 2_756 ?
O16 Gd2 Gd3 39.17(11) 2_756 . ?
O16 Gd2 O15 71.54(15) 2_756 2_756 ?
O16 Gd2 O3 72.54(15) 2_756 . ?
O16 Gd2 O13 76.59(16) 2_756 . ?
O16 Gd2 O5 131.01(16) 2_756 . ?
O16 Gd2 O4 148.99(16) 2_756 . ?
O16 Gd2 O14 112.42(15) 2_756 . ?
O15 Gd2 Gd4 36.66(10) 2_756 2_756 ?
O15 Gd2 Gd4 90.94(11) 2_756 . ?
O15 Gd2 Gd1 89.20(10) 2_756 . ?
O15 Gd2 Gd1 38.42(10) 2_756 2_756 ?
O15 Gd2 Gd3 94.40(9) 2_756 . ?
O15 Gd2 O3 117.28(15) 2_756 . ?
O15 Gd2 O14 73.96(14) 2_756 . ?
O3 Gd2 Gd4 39.87(10) . . ?
O3 Gd2 Gd4 95.17(10) . 2_756 ?
O3 Gd2 Gd1 41.81(10) . . ?
O3 Gd2 Gd1 96.83(10) . 2_756 ?
O3 Gd2 Gd3 88.33(10) . . ?
O13 Gd2 Gd4 89.09(12) . . ?
O13 Gd2 Gd4 155.25(11) . 2_756 ?
O13 Gd2 Gd1 142.05(11) . . ?
O13 Gd2 Gd1 94.23(11) . 2_756 ?
O13 Gd2 Gd3 37.58(11) . . ?
O13 Gd2 O15 118.60(14) . 2_756 ?
O13 Gd2 O3 100.32(15) . . ?
O13 Gd2 O5 92.55(17) . . ?
O13 Gd2 O4 85.66(16) . . ?
O13 Gd2 O14 167.03(15) . . ?
O5 Gd2 Gd4 162.21(12) . . ?
O5 Gd2 Gd4 80.58(12) . 2_756 ?
O5 Gd2 Gd1 121.75(12) . . ?
O5 Gd2 Gd1 102.76(12) . 2_756 ?
O5 Gd2 Gd3 113.86(11) . . ?
O5 Gd2 O15 72.74(17) . 2_756 ?
O5 Gd2 O3 155.67(15) . . ?
O5 Gd2 O4 74.22(17) . . ?
O5 Gd2 O14 88.17(15) . . ?
O4 Gd2 Gd4 114.71(12) . 2_756 ?
O4 Gd2 Gd4 123.56(12) . . ?
O4 Gd2 Gd1 88.55(12) . . ?
O4 Gd2 Gd1 176.97(12) . 2_756 ?
O4 Gd2 Gd3 120.45(12) . . ?
O4 Gd2 O15 139.39(15) . 2_756 ?
O4 Gd2 O3 86.17(16) . . ?
O4 Gd2 O14 82.07(16) . . ?
O14 Gd2 Gd4 94.16(11) . . ?
O14 Gd2 Gd4 37.45(10) . 2_756 ?
O14 Gd2 Gd1 33.80(10) . . ?
O14 Gd2 Gd1 98.24(11) . 2_756 ?
O14 Gd2 Gd3 151.25(11) . . ?
O14 Gd2 O3 74.74(14) . . ?
Gd4 Gd1 Gd2 59.771(9) 2_756 2_756 ?
Gd3 Gd1 Gd4 58.554(9) 2_756 2_756 ?
Gd3 Gd1 Gd2 57.994(9) 2_756 2_756 ?
O16 Gd1 Gd4 33.45(11) . 2_756 ?
O16 Gd1 Gd2 32.88(11) . 2_756 ?
O16 Gd1 Gd3 37.56(10) . 2_756 ?
O16 Gd1 O15 70.88(14) . . ?
O16 Gd1 O3 107.47(13) . . ?
O16 Gd1 O10 139.67(17) . . ?
O16 Gd1 O11 70.44(15) . . ?
O16 Gd1 O2 150.98(15) . . ?
O16 Gd1 N3 121.04(16) . . ?
O16 Gd1 O14 72.59(16) . . ?
O16 Gd1 O1 68.96(15) . . ?
O15 Gd1 Gd4 91.17(10) . 2_756 ?
O15 Gd1 Gd2 38.34(10) . 2_756 ?
O15 Gd1 Gd3 92.17(10) . 2_756 ?
O15 Gd1 O3 66.47(14) . . ?
O15 Gd1 O11 72.66(14) . . ?
O15 Gd1 O2 115.22(14) . . ?
O15 Gd1 N3 167.83(15) . . ?
O15 Gd1 O1 129.78(15) . . ?
O3 Gd1 Gd4 92.98(9) . 2_756 ?
O3 Gd1 Gd2 91.15(9) . 2_756 ?
O3 Gd1 Gd3 144.97(9) . 2_756 ?
O3 Gd1 N3 109.17(15) . . ?
O10 Gd1 Gd4 173.07(13) . 2_756 ?
O10 Gd1 Gd2 113.71(13) . 2_756 ?
O10 Gd1 Gd3 116.72(12) . 2_756 ?
O10 Gd1 O15 83.81(16) . . ?
O10 Gd1 O3 89.40(14) . . ?
O10 Gd1 O11 72.32(16) . . ?
O10 Gd1 O2 68.40(16) . . ?
O10 Gd1 N3 84.79(17) . . ?
O10 Gd1 O14 147.16(17) . . ?
O10 Gd1 O1 109.04(16) . . ?
O11 Gd1 Gd4 101.65(10) . 2_756 ?
O11 Gd1 Gd2 63.34(10) . 2_756 ?
O11 Gd1 Gd3 46.90(10) . 2_756 ?
O11 Gd1 O3 136.72(14) . . ?
O11 Gd1 O2 138.40(14) . . ?
O11 Gd1 N3 107.79(15) . . ?
O2 Gd1 Gd4 118.25(10) . 2_756 ?
O2 Gd1 Gd2 147.58(9) . 2_756 ?
O2 Gd1 Gd3 152.60(9) . 2_756 ?
O2 Gd1 O3 56.48(13) . . ?
O2 Gd1 N3 56.05(14) . . ?
N3 Gd1 Gd4 100.54(12) . 2_756 ?
N3 Gd1 Gd2 153.08(12) . 2_756 ?
N3 Gd1 Gd3 96.77(11) . 2_756 ?
O14 Gd1 Gd4 39.41(11) . 2_756 ?
O14 Gd1 Gd2 92.67(11) . 2_756 ?
O14 Gd1 Gd3 93.42(10) . 2_756 ?
O14 Gd1 O15 109.15(14) . . ?
O14 Gd1 O3 70.02(14) . . ?
O14 Gd1 O11 139.83(15) . . ?
O14 Gd1 O2 78.84(14) . . ?
O14 Gd1 N3 78.63(16) . . ?
O14 Gd1 O1 86.16(15) . . ?
O1 Gd1 Gd4 70.66(11) . 2_756 ?
O1 Gd1 Gd2 95.70(11) . 2_756 ?
O1 Gd1 Gd3 38.14(11) . 2_756 ?
O1 Gd1 O3 155.51(15) . . ?
O1 Gd1 O11 66.39(15) . . ?
O1 Gd1 O2 114.61(14) . . ?
O1 Gd1 N3 58.64(16) . . ?
Gd4 Gd3 Gd1 60.772(9) . 2_756 ?
Gd2 Gd3 Gd4 61.814(9) . . ?
Gd2 Gd3 Gd1 61.738(9) . 2_756 ?
O16 Gd3 Gd4 35.99(10) 2_756 . ?
O16 Gd3 Gd2 36.64(11) 2_756 . ?
O16 Gd3 Gd1 35.81(10) 2_756 2_756 ?
O16 Gd3 O7 138.34(15) 2_756 . ?
O16 Gd3 O11 64.95(13) 2_756 2_756 ?
O16 Gd3 N1 120.05(16) 2_756 2_756 ?
O13 Gd3 Gd4 91.50(11) . . ?
O13 Gd3 Gd2 37.60(11) . . ?
O13 Gd3 Gd1 95.65(11) . 2_756 ?
O13 Gd3 O16 74.09(15) . 2_756 ?
O13 Gd3 O12 94.88(16) . . ?
O13 Gd3 O7 98.79(17) . . ?
O13 Gd3 O11 78.14(14) . 2_756 ?
O13 Gd3 O6 85.24(16) . . ?
O13 Gd3 N1 162.38(16) . 2_756 ?
O13 Gd3 O1 134.70(15) . 2_756 ?
O12 Gd3 Gd4 38.02(11) . . ?
O12 Gd3 Gd2 84.24(10) . . ?
O12 Gd3 Gd1 98.15(11) . 2_756 ?
O12 Gd3 O16 72.11(14) . 2_756 ?
O12 Gd3 O7 149.16(15) . . ?
O12 Gd3 O11 136.81(14) . 2_756 ?
O12 Gd3 O6 81.72(16) . . ?
O12 Gd3 N1 81.00(16) . 2_756 ?
O12 Gd3 O1 97.19(17) . 2_756 ?
O7 Gd3 Gd4 165.53(13) . . ?
O7 Gd3 Gd2 122.54(12) . . ?
O7 Gd3 Gd1 107.79(12) . 2_756 ?
O7 Gd3 O11 73.40(14) . 2_756 ?
O7 Gd3 N1 77.64(17) . 2_756 ?
O11 Gd3 Gd4 99.05(9) 2_756 . ?
O11 Gd3 Gd2 64.21(9) 2_756 . ?
O11 Gd3 Gd1 41.79(10) 2_756 2_756 ?
O6 Gd3 Gd4 119.20(12) . . ?
O6 Gd3 Gd2 119.10(11) . . ?
O6 Gd3 Gd1 179.11(12) . 2_756 ?
O6 Gd3 O16 144.69(15) . 2_756 ?
O6 Gd3 O7 72.09(17) . . ?
O6 Gd3 O11 138.62(16) . 2_756 ?
O6 Gd3 N1 77.22(17) . 2_756 ?
N1 Gd3 Gd4 95.48(12) 2_756 . ?
N1 Gd3 Gd2 156.11(12) 2_756 . ?
N1 Gd3 Gd1 101.89(12) 2_756 2_756 ?
N1 Gd3 O11 116.50(15) 2_756 2_756 ?
O1 Gd3 Gd4 72.92(11) 2_756 . ?
O1 Gd3 Gd2 100.73(10) 2_756 . ?
O1 Gd3 Gd1 39.46(10) 2_756 2_756 ?
O1 Gd3 O16 68.60(15) 2_756 2_756 ?
O1 Gd3 O7 92.62(17) 2_756 . ?
O1 Gd3 O11 63.44(15) 2_756 2_756 ?
O1 Gd3 O6 139.67(16) 2_756 . ?
O1 Gd3 N1 62.92(16) 2_756 2_756 ?
Gd4 O16 Gd2 114.07(17) 2_756 2_756 ?
Gd4 O16 Gd1 112.14(19) 2_756 . ?
Gd4 O16 Gd3 105.14(16) 2_756 2_756 ?
Gd2 O16 Gd1 113.65(17) 2_756 . ?
Gd2 O16 Gd3 104.19(18) 2_756 2_756 ?
Gd1 O16 Gd3 106.63(16) . 2_756 ?
Gd4 O15 Gd2 106.30(15) . 2_756 ?
Gd4 O15 Gd1 116.13(19) . . ?
Gd2 O15 Gd1 103.24(15) 2_756 . ?
Gd4 O3 Gd1 104.31(16) . . ?
Gd2 O3 Gd4 100.33(15) . . ?
Gd2 O3 Gd1 101.49(14) . . ?
C12 O3 Gd4 109.8(4) . . ?
C12 O3 Gd2 118.0(4) . . ?
C12 O3 Gd1 120.4(3) . . ?
Gd3 O13 Gd2 104.82(18) . . ?
C35 O13 Gd2 127.8(4) . . ?
C35 O13 Gd3 127.3(4) . . ?
Gd3 O12 Gd4 104.30(16) . . ?
C33 O12 Gd4 121.3(4) . . ?
C33 O12 Gd3 130.6(4) . . ?
C26 O9 Gd4 135.3(5) . . ?
C16 O5 Gd2 134.9(5) . . ?
C21 O7 Gd3 137.2(5) . . ?
C24 O8 Gd4 134.0(5) . . ?
C29 O10 Gd1 136.7(5) . . ?
Gd1 O11 Gd3 91.31(14) . 2_756 ?
C31 O11 Gd1 130.2(4) . . ?
C31 O11 Gd3 137.8(4) . 2_756 ?
C8 O2 Gd1 125.1(4) . . ?
C11 O2 Gd1 124.3(4) . . ?
C11 O2 C8 106.7(5) . . ?
N2 N3 Gd1 119.9(4) . . ?
C7 N3 Gd1 125.9(4) . . ?
C7 N3 N2 113.8(6) . . ?
C14 O4 Gd2 135.1(5) . . ?
C19 O6 Gd3 138.4(5) . . ?
N2 C6 C5 118.4(6) . . ?
O1 C6 N2 125.3(6) . . ?
O1 C6 C5 116.3(6) . . ?
Gd4 O14 Gd2 105.10(15) 2_756 . ?
Gd1 O14 Gd4 101.59(17) . 2_756 ?
Gd1 O14 Gd2 112.05(17) . . ?
C6 N2 N3 108.3(5) . . ?
C1 N1 Gd3 127.8(5) . 2_756 ?
C5 N1 Gd3 115.7(4) . 2_756 ?
C5 N1 C1 116.5(6) . . ?
C8 C9 H9 126.8 . . ?
C8 C9 C10 106.4(6) . . ?
C10 C9 H9 126.8 . . ?
O5 C16 C15 123.4(7) . . ?
O5 C16 C17 115.2(7) . . ?
C15 C16 C17 121.4(7) . . ?
C4 C3 H3 120.6 . . ?
C2 C3 H3 120.6 . . ?
C2 C3 C4 118.8(7) . . ?
O13 C35 H35A 109.3 . . ?
O13 C35 H35B 109.3 . . ?
O13 C35 C36 111.6(6) . . ?
H35A C35 H35B 108.0 . . ?
C36 C35 H35A 109.3 . . ?
C36 C35 H35B 109.3 . . ?
C3 C4 H4 120.9 . . ?
C3 C4 C5 118.2(7) . . ?
C5 C4 H4 120.9 . . ?
O2 C8 C7 111.2(6) . . ?
C9 C8 O2 110.2(6) . . ?
C9 C8 C7 138.6(7) . . ?
O4 C14 C13 115.7(7) . . ?
O4 C14 C15 125.2(7) . . ?
C15 C14 C13 119.1(7) . . ?
O3 C12 H12A 109.2 . . ?
O3 C12 H12B 109.2 . . ?
O3 C12 C11 112.1(5) . . ?
H12A C12 H12B 107.9 . . ?
C11 C12 H12A 109.2 . . ?
C11 C12 H12B 109.2 . . ?
O9 C26 C25 124.0(7) . . ?
O9 C26 C27 115.2(8) . . ?
C25 C26 C27 120.8(8) . . ?
N3 C7 C8 117.2(6) . . ?
N3 C7 H7 121.4 . . ?
C8 C7 H7 121.4 . . ?
N1 C1 H1 118.3 . . ?
N1 C1 C2 123.5(7) . . ?
C2 C1 H1 118.3 . . ?
O2 C11 C12 112.4(5) . . ?
C10 C11 O2 109.2(6) . . ?
C10 C11 C12 138.3(6) . . ?
Gd3 O1 Gd1 102.41(16) 2_756 . ?
C6 O1 Gd1 127.2(4) . . ?
C6 O1 Gd3 129.8(4) . 2_756 ?
O11 C31 C30 123.7(7) . . ?
O11 C31 C32 117.2(6) . . ?
C30 C31 C32 119.1(7) . . ?
O10 C29 C30 124.1(6) . . ?
O10 C29 C28 116.8(7) . . ?
C30 C29 C28 119.1(7) . . ?
N1 C5 C6 115.1(6) . . ?
N1 C5 C4 123.8(6) . . ?
C4 C5 C6 121.1(6) . . ?
C31 C30 C29 125.7(7) . . ?
C31 C30 H30 117.1 . . ?
C29 C30 H30 117.1 . . ?
C3 C2 C1 119.3(7) . . ?
C3 C2 H2 120.4 . . ?
C1 C2 H2 120.4 . . ?
O12 C33 H33A 109.1 . . ?
O12 C33 H33B 109.1 . . ?
O12 C33 C34 112.7(6) . . ?
H33A C33 H33B 107.8 . . ?
C34 C33 H33A 109.1 . . ?
C34 C33 H33B 109.1 . . ?
C9 C10 H10 126.3 . . ?
C11 C10 C9 107.5(6) . . ?
C11 C10 H10 126.3 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O7 C21 C20 123.7(7) . . ?
O7 C21 C22 115.9(7) . . ?
C20 C21 C22 120.3(7) . . ?
C14 C13 H13A 109.5 . . ?
C14 C13 H13B 109.5 . . ?
C14 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C29 C28 H28A 109.5 . . ?
C29 C28 H28B 109.5 . . ?
C29 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C16 C15 H15 117.3 . . ?
C14 C15 C16 125.5(7) . . ?
C14 C15 H15 117.3 . . ?
O6 C19 C20 123.3(7) . . ?
O6 C19 C18 116.8(7) . . ?
C20 C19 C18 120.0(7) . . ?
O8 C24 C25 125.0(7) . . ?
O8 C24 C23 115.9(8) . . ?
C25 C24 C23 119.2(8) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C26 C25 H25 117.4 . . ?
C24 C25 C26 125.2(7) . . ?
C24 C25 H25 117.4 . . ?
C21 C20 C19 125.2(7) . . ?
C21 C20 H20 117.4 . . ?
C19 C20 H20 117.4 . . ?
C19 C18 H18A 109.5 . . ?
C19 C18 H18B 109.5 . . ?
C19 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 H23A 109.5 . . ?
C24 C23 H23B 109.5 . . ?
C24 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Gd4 Gd2 3.7932(5) 2_756 ?
Gd4 Gd2 3.6983(5) . ?
Gd4 Gd1 3.6863(5) 2_756 ?
Gd4 Gd1 4.0264(5) . ?
Gd4 Gd3 3.6037(5) . ?
Gd4 O16 2.194(4) 2_756 ?
Gd4 O15 2.360(4) . ?
Gd4 O3 2.410(4) . ?
Gd4 O12 2.290(4) . ?
Gd4 O9 2.304(5) . ?
Gd4 O8 2.335(5) . ?
Gd4 O14 2.389(4) 2_756 ?
Gd2 Gd1 3.7355(5) 2_756 ?
Gd2 Gd1 3.9454(5) . ?
Gd2 Gd3 3.5964(5) . ?
Gd2 O16 2.214(4) 2_756 ?
Gd2 O15 2.380(4) 2_756 ?
Gd2 O3 2.406(4) . ?
Gd2 O13 2.270(4) . ?
Gd2 O5 2.308(5) . ?
Gd2 O4 2.314(5) . ?
Gd2 O14 2.389(4) . ?
Gd1 Gd3 3.6827(5) 2_756 ?
Gd1 O16 2.249(4) . ?
Gd1 O15 2.385(4) . ?
Gd1 O3 2.684(4) . ?
Gd1 O10 2.302(4) . ?
Gd1 O11 2.455(5) . ?
Gd1 O2 2.680(4) . ?
Gd1 N3 2.704(6) . ?
Gd1 O14 2.368(4) . ?
Gd1 O1 2.396(4) . ?
Gd3 O16 2.343(4) 2_756 ?
Gd3 O13 2.269(4) . ?
Gd3 O12 2.273(4) . ?
Gd3 O7 2.354(5) . ?
Gd3 O11 2.690(4) 2_756 ?
Gd3 O6 2.339(5) . ?
Gd3 N1 2.677(6) 2_756 ?
Gd3 O1 2.329(5) 2_756 ?
O3 C12 1.421(8) . ?
O13 C35 1.419(8) . ?
O12 C33 1.426(7) . ?
O9 C26 1.265(9) . ?
O5 C16 1.286(8) . ?
O7 C21 1.281(8) . ?
O8 C24 1.272(9) . ?
O10 C29 1.260(8) . ?
O11 C31 1.288(8) . ?
O2 C8 1.387(8) . ?
O2 C11 1.380(7) . ?
N3 N2 1.397(7) . ?
N3 C7 1.284(9) . ?
O4 C14 1.255(9) . ?
O6 C19 1.266(8) . ?
C6 N2 1.309(8) . ?
C6 O1 1.297(7) . ?
C6 C5 1.483(9) . ?
N1 C1 1.344(8) . ?
N1 C5 1.343(8) . ?
C9 H9 0.9500 . ?
C9 C8 1.347(9) . ?
C9 C10 1.431(9) . ?
C16 C15 1.393(10) . ?
C16 C17 1.501(10) . ?
C3 H3 0.9500 . ?
C3 C4 1.389(9) . ?
C3 C2 1.373(10) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.506(9) . ?
C4 H4 0.9500 . ?
C4 C5 1.389(9) . ?
C8 C7 1.434(9) . ?
C14 C13 1.517(10) . ?
C14 C15 1.387(10) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C11 1.468(9) . ?
C26 C25 1.400(11) . ?
C26 C27 1.516(10) . ?
C7 H7 0.9500 . ?
C1 H1 0.9500 . ?
C1 C2 1.380(10) . ?
C11 C10 1.357(9) . ?
C31 C30 1.398(9) . ?
C31 C32 1.513(10) . ?
C29 C30 1.411(10) . ?
C29 C28 1.493(9) . ?
C30 H30 0.9500 . ?
C2 H2 0.9500 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.489(10) . ?
C10 H10 0.9500 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C21 C20 1.394(10) . ?
C21 C22 1.507(10) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C15 H15 0.9500 . ?
C19 C20 1.411(11) . ?
C19 C18 1.506(11) . ?
C24 C25 1.390(11) . ?
C24 C23 1.497(10) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C25 H25 0.9500 . ?
C20 H20 0.9500 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Gd4 O3 C12 C11 157.8(5) . . . . ?
Gd4 O12 C33 C34 120.0(6) . . . . ?
Gd4 O9 C26 C25 -18.1(13) . . . . ?
Gd4 O9 C26 C27 161.3(6) . . . . ?
Gd4 O8 C24 C25 -10.4(13) . . . . ?
Gd4 O8 C24 C23 168.7(6) . . . . ?
Gd2 O3 C12 C11 -88.2(6) . . . . ?
Gd2 O13 C35 C36 -89.3(6) . . . . ?
Gd2 O5 C16 C15 -13.6(11) . . . . ?
Gd2 O5 C16 C17 166.4(5) . . . . ?
Gd2 O4 C14 C13 179.3(5) . . . . ?
Gd2 O4 C14 C15 -0.4(12) . . . . ?
Gd1 O3 C12 C11 36.8(7) . . . . ?
Gd1 O10 C29 C30 12.9(10) . . . . ?
Gd1 O10 C29 C28 -168.5(5) . . . . ?
Gd1 O11 C31 C30 -22.4(9) . . . . ?
Gd1 O11 C31 C32 157.9(4) . . . . ?
Gd1 O2 C8 C9 -158.6(5) . . . . ?
Gd1 O2 C8 C7 21.9(8) . . . . ?
Gd1 O2 C11 C12 -22.1(8) . . . . ?
Gd1 O2 C11 C10 158.6(5) . . . . ?
Gd1 N3 N2 C6 -2.7(7) . . . . ?
Gd1 N3 C7 C8 -11.7(9) . . . . ?
Gd3 O13 C35 C36 94.9(6) . . . . ?
Gd3 O12 C33 C34 -85.7(7) . . . . ?
Gd3 O7 C21 C20 0.2(12) . . . . ?
Gd3 O7 C21 C22 -176.5(5) . . . . ?
Gd3 O11 C31 C30 170.0(4) 2_756 . . . ?
Gd3 O11 C31 C32 -9.6(9) 2_756 . . . ?
Gd3 O6 C19 C20 -3.6(12) . . . . ?
Gd3 O6 C19 C18 178.3(5) . . . . ?
Gd3 N1 C1 C2 -178.1(5) 2_756 . . . ?
Gd3 N1 C5 C6 -3.2(7) 2_756 . . . ?
Gd3 N1 C5 C4 177.6(5) 2_756 . . . ?
O3 C12 C11 O2 -9.4(8) . . . . ?
O3 C12 C11 C10 169.7(8) . . . . ?
O9 C26 C25 C24 5.6(15) . . . . ?
O5 C16 C15 C14 -0.5(13) . . . . ?
O7 C21 C20 C19 2.1(13) . . . . ?
O8 C24 C25 C26 8.3(15) . . . . ?
O10 C29 C30 C31 9.3(11) . . . . ?
O11 C31 C30 C29 -2.9(11) . . . . ?
O2 C8 C7 N3 -6.1(9) . . . . ?
O2 C11 C10 C9 0.2(8) . . . . ?
O4 C14 C15 C16 7.4(14) . . . . ?
O6 C19 C20 C21 -0.6(13) . . . . ?
N2 N3 C7 C8 175.1(6) . . . . ?
N2 C6 O1 Gd1 10.6(10) . . . . ?
N2 C6 O1 Gd3 -179.8(5) . . . 2_756 ?
N2 C6 C5 N1 -177.7(6) . . . . ?
N2 C6 C5 C4 1.5(10) . . . . ?
N1 C1 C2 C3 -0.2(12) . . . . ?
C9 C8 C7 N3 174.6(9) . . . . ?
C3 C4 C5 C6 -177.6(6) . . . . ?
C3 C4 C5 N1 1.6(11) . . . . ?
C4 C3 C2 C1 1.0(11) . . . . ?
C8 O2 C11 C12 179.3(6) . . . . ?
C8 O2 C11 C10 0.0(8) . . . . ?
C8 C9 C10 C11 -0.4(9) . . . . ?
C12 C11 C10 C9 -178.9(9) . . . . ?
C7 N3 N2 C6 171.0(6) . . . . ?
C1 N1 C5 C6 178.5(6) . . . . ?
C1 N1 C5 C4 -0.7(10) . . . . ?
C11 O2 C8 C9 -0.2(8) . . . . ?
C11 O2 C8 C7 -179.7(6) . . . . ?
O1 C6 N2 N3 -4.1(9) . . . . ?
O1 C6 C5 N1 2.1(9) . . . . ?
O1 C6 C5 C4 -178.6(6) . . . . ?
C5 C6 N2 N3 175.7(6) . . . . ?
C5 C6 O1 Gd1 -169.3(4) . . . . ?
C5 C6 O1 Gd3 0.3(9) . . . 2_756 ?
C5 N1 C1 C2 0.0(11) . . . . ?
C2 C3 C4 C5 -1.7(11) . . . . ?
C10 C9 C8 O2 0.3(8) . . . . ?
C10 C9 C8 C7 179.6(9) . . . . ?
C32 C31 C30 C29 176.8(6) . . . . ?
C13 C14 C15 C16 -172.3(8) . . . . ?
C28 C29 C30 C31 -169.2(7) . . . . ?
C18 C19 C20 C21 177.4(8) . . . . ?
C17 C16 C15 C14 179.5(8) . . . . ?
C22 C21 C20 C19 178.6(7) . . . . ?
C23 C24 C25 C26 -170.7(9) . . . . ?
C27 C26 C25 C24 -173.8(9) . . . . ?
