#------------------------------------------------------------------------------
#$Date: 2021-09-06 15:14:53 +0300 (Mon, 06 Sep 2021) $
#$Revision: 268898 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/07/7060796.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_7060796
loop_
_publ_author_name
'Yang, Chen'
'Wei, Yu-Heng'
'Xu, Shuang'
'Zhang, Hao-Yu'
'Yang, Yue-Qi'
'Zhang, Bo'
'Fang, Ming'
_publ_section_title
;
 Single molecule magnet behavior and magnetic refrigeration of carbonyl
 oxygen-bridged tetranuclear lanthanide complexes
;
_journal_issue                   31
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              14103
_journal_page_last               14110
_journal_paper_doi               10.1039/D1NJ01833G
_journal_volume                  45
_journal_year                    2021
_chemical_formula_moiety         'C64 H64 Gd4 N12 O16, 4(C H4 O)'
_chemical_formula_sum            'C68 H80 Gd4 N12 O20'
_chemical_formula_weight         2014.44
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2021-05-08
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-06-01 deposited with the CCDC.	2021-06-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.3149(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   28.8296(8)
_cell_length_b                   8.3601(3)
_cell_length_c                   30.9973(11)
_cell_measurement_reflns_used    9962
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.88
_cell_measurement_theta_min      2.54
_cell_volume                     7205.6(4)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       'Bruker APEX2'
_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      150.0
_diffrn_measured_fraction_theta_full 0.998
_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  0.0871
_diffrn_reflns_av_unetI/netI     0.0554
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            50891
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.399
_diffrn_reflns_theta_min         2.249
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.715
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5875
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0813 before and 0.0661 after correction.
The Ratio of minimum to maximum transmission is 0.7882.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.857
_exptl_crystal_description       block
_exptl_crystal_F_000             3952
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.11
_refine_diff_density_max         2.856
_refine_diff_density_min         -1.661
_refine_diff_density_rms         0.183
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     477
_refine_ls_number_reflns         7389
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0709
_refine_ls_R_factor_gt           0.0388
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0561P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0856
_refine_ls_wR_factor_ref         0.1031
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5459
_reflns_number_total             7389
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1nj01833g2.cif
_cod_data_source_block           mo_1214_9_0m
_cod_depositor_comments
'Adding full bibliography for 7060795--7060797.cif.'
_cod_database_code               7060796
_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   0.685
_shelx_estimated_absorpt_t_min   0.383
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C14) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C33) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C16(H16A,H16B)
3.b Aromatic/amide H refined with riding coordinates:
 N2(H2), N5(H5), C29(H29), C18(H18), C8(H8), C3(H3), C27(H27), C23(H23),
 C14(H14), C12(H12), C26(H26), C5(H5A), C11(H11), C20(H20), C4(H4), C19(H19)
3.c Idealised Me refined as rotating group:
 C30(H30A,H30B,H30C), C15(H15A,H15B,H15C), C32(H32A,H32B,H32C), C34(H34A,H34B,
 H34C), C31(H31A,H31B,H31C), C33(H33A,H33B,H33C)
3.d Idealised tetrahedral OH refined as rotating group:
 O9(H9), O8(H8A)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_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_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 0.41746(2) 0.20557(4) 0.68140(2) 0.02005(10) Uani 1 1 d . . . . .
Gd1 Gd 0.55317(2) 0.24516(3) 0.68883(2) 0.02007(10) Uani 1 1 d . . . . .
O2 O 0.47574(13) 0.3691(5) 0.66066(13) 0.0229(9) Uani 1 1 d . . . . .
O3 O 0.33562(14) 0.2499(5) 0.66959(15) 0.0266(10) Uani 1 1 d . . . . .
O1 O 0.62872(14) 0.3928(5) 0.69372(14) 0.0270(10) Uani 1 1 d . . . . .
O7 O 0.48991(13) 0.0753(5) 0.68843(13) 0.0239(9) Uani 1 1 d . . . . .
O5 O 0.40999(13) 0.0779(5) 0.74840(12) 0.0215(9) Uani 1 1 d . . . . .
O6 O 0.45154(14) 0.1970(5) 0.88627(14) 0.0251(9) Uani 1 1 d . . . . .
O24 O 0.56357(13) 0.3722(5) 0.75721(13) 0.0228(9) Uani 1 1 d . . . . .
C7 C 0.46503(19) 0.4783(7) 0.63031(19) 0.0195(13) Uani 1 1 d . . . . .
O4 O 0.39970(15) 0.0700(5) 0.60709(14) 0.0281(10) Uani 1 1 d . . . . .
O9 O 0.30329(15) 0.3708(6) 0.73434(15) 0.0398(12) Uani 1 1 d . . . . .
H9 H 0.311260 0.334572 0.712050 0.060 Uiso 1 1 calc GR . . . .
N2 N 0.42231(17) 0.5131(6) 0.60665(17) 0.0255(12) Uani 1 1 d . . . . .
H2 H 0.415520 0.587530 0.585842 0.031 Uiso 1 1 calc R . . . .
O8 O 0.46730(16) 0.0794(7) 0.56632(15) 0.0454(13) Uani 1 1 d . . . . .
H8A H 0.442520 0.072208 0.575603 0.068 Uiso 1 1 calc GR . . . .
N3 N 0.38774(16) 0.4144(6) 0.61891(17) 0.0233(11) Uani 1 1 d . . . . .
N6 N 0.38211(16) 0.0428(6) 0.81974(16) 0.0213(11) Uani 1 1 d . . . . .
N5 N 0.36138(17) -0.0611(6) 0.78372(16) 0.0261(12) Uani 1 1 d . . . . .
H5 H 0.340189 -0.136198 0.784359 0.031 Uiso 1 1 calc R . . . .
C6 C 0.5061(2) 0.5681(7) 0.6214(2) 0.0228(13) Uani 1 1 d . . . . .
C29 C 0.3358(2) 0.1579(8) 0.9135(2) 0.0281(15) Uani 1 1 d . . . . .
H29 H 0.305888 0.104528 0.902711 0.034 Uiso 1 1 calc R . . . .
C18 C 0.3171(2) -0.2471(7) 0.6254(2) 0.0293(15) Uani 1 1 d . . . . .
H18 H 0.301901 -0.285014 0.596170 0.035 Uiso 1 1 calc R . . . .
C25 C 0.4169(2) 0.2132(7) 0.9069(2) 0.0230(13) Uani 1 1 d . . . . .
C28 C 0.3431(2) 0.2510(7) 0.9515(2) 0.0251(14) Uani 1 1 d . . . . .
C8 C 0.34604(19) 0.4243(7) 0.5911(2) 0.0229(13) Uani 1 1 d . . . . .
H8 H 0.343121 0.492287 0.565988 0.027 Uiso 1 1 calc R . . . .
C3 C 0.5864(2) 0.7117(7) 0.6106(2) 0.0270(14) Uani 1 1 d . . . . .
H3 H 0.614959 0.759854 0.606861 0.032 Uiso 1 1 calc R . . . .
C27 C 0.3883(2) 0.3248(8) 0.9674(2) 0.0312(15) Uani 1 1 d . . . . .
H27 H 0.394469 0.388748 0.993671 0.037 Uiso 1 1 calc R . . . .
C21 C 0.35753(19) -0.1220(7) 0.70741(19) 0.0208(13) Uani 1 1 d . . . . .
C22 C 0.3781(2) -0.0298(7) 0.7496(2) 0.0215(13) Uani 1 1 d . . . . .
C30 C 0.3042(2) 0.2758(8) 0.9755(2) 0.0360(17) Uani 1 1 d . . . . .
H30A H 0.286547 0.374431 0.964730 0.054 Uiso 1 1 calc GR . . . .
H30B H 0.318894 0.283996 1.007728 0.054 Uiso 1 1 calc GR . . . .
H30C H 0.281937 0.184866 0.969467 0.054 Uiso 1 1 calc GR . . . .
C23 C 0.3586(2) 0.0436(7) 0.8502(2) 0.0250(14) Uani 1 1 d . . . . .
H23 H 0.331202 -0.023680 0.845799 0.030 Uiso 1 1 calc R . . . .
C14 C 0.2621(2) 0.3538(7) 0.5578(2) 0.0273(15) Uani 1 1 d . U . . .
H14 H 0.263641 0.418604 0.532989 0.033 Uiso 1 1 calc R . . . .
N1 N 0.54937(16) 0.5184(6) 0.64676(16) 0.0207(11) Uani 1 1 d . . . . .
C13 C 0.2196(2) 0.2742(7) 0.5568(2) 0.0268(15) Uani 1 1 d . . . . .
N4 N 0.37259(16) -0.0655(6) 0.67241(16) 0.0212(11) Uani 1 1 d . . . . .
C24 C 0.3714(2) 0.1399(7) 0.8904(2) 0.0242(13) Uani 1 1 d . . . . .
C12 C 0.2186(2) 0.1800(8) 0.5930(2) 0.0312(15) Uani 1 1 d . . . . .
H12 H 0.190382 0.119833 0.592222 0.037 Uiso 1 1 calc R . . . .
C10 C 0.3002(2) 0.2527(7) 0.6327(2) 0.0240(14) Uani 1 1 d . . . . .
C26 C 0.4236(2) 0.3052(8) 0.9454(2) 0.0289(15) Uani 1 1 d . . . . .
H26 H 0.453706 0.356689 0.956917 0.035 Uiso 1 1 calc R . . . .
C17 C 0.3528(2) -0.1293(7) 0.6318(2) 0.0246(13) Uani 1 1 d . . . . .
C5 C 0.5012(2) 0.6901(7) 0.5905(2) 0.0265(14) Uani 1 1 d . . . . .
H5A H 0.470225 0.721883 0.573183 0.032 Uiso 1 1 calc R . . . .
C11 C 0.2574(2) 0.1701(8) 0.6307(2) 0.0285(15) Uani 1 1 d . . . . .
H11 H 0.254870 0.106539 0.655356 0.034 Uiso 1 1 calc R . . . .
C20 C 0.3244(2) -0.2417(8) 0.7038(2) 0.0335(16) Uani 1 1 d . . . . .
H20 H 0.315526 -0.279142 0.729467 0.040 Uiso 1 1 calc R . . . .
C4 C 0.5417(2) 0.7646(8) 0.5854(2) 0.0301(15) Uani 1 1 d . . . . .
H4 H 0.539312 0.850815 0.564943 0.036 Uiso 1 1 calc R . . . .
C2 C 0.5893(2) 0.5893(7) 0.6410(2) 0.0243(14) Uani 1 1 d . . . . .
C1 C 0.6365(2) 0.5268(8) 0.6690(2) 0.0342(16) Uani 1 1 d . . . . .
H1A H 0.657181 0.496261 0.649405 0.041 Uiso 1 1 calc R . . . .
H1B H 0.653212 0.611471 0.689641 0.041 Uiso 1 1 calc R . . . .
C9 C 0.30308(19) 0.3415(7) 0.5945(2) 0.0231(13) Uani 1 1 d . . . . .
C19 C 0.3041(2) -0.3074(8) 0.6620(2) 0.0307(15) Uani 1 1 d . . . . .
H19 H 0.281676 -0.392704 0.658636 0.037 Uiso 1 1 calc R . . . .
C15 C 0.1749(2) 0.2949(9) 0.5176(2) 0.0388(18) Uani 1 1 d . . . . .
H15A H 0.154114 0.377666 0.524976 0.058 Uiso 1 1 calc GR . . . .
H15B H 0.157223 0.193533 0.511903 0.058 Uiso 1 1 calc GR . . . .
H15C H 0.184553 0.326841 0.490836 0.058 Uiso 1 1 calc GR . . . .
C16 C 0.3716(2) -0.0687(8) 0.5940(2) 0.0299(15) Uani 1 1 d . . . . .
H16A H 0.391335 -0.152654 0.584969 0.036 Uiso 1 1 calc R . . . .
H16B H 0.344276 -0.043807 0.567945 0.036 Uiso 1 1 calc R . . . .
C32 C 0.5654(3) 0.5408(8) 0.7636(2) 0.0418(18) Uani 1 1 d . . . . .
H32A H 0.532651 0.582824 0.758282 0.063 Uiso 1 1 calc GR . . . .
H32B H 0.581217 0.590327 0.742582 0.063 Uiso 1 1 calc GR . . . .
H32C H 0.583621 0.565315 0.794313 0.063 Uiso 1 1 calc GR . . . .
C34 C 0.2688(3) 0.2679(12) 0.7450(3) 0.065(3) Uani 1 1 d . . . . .
H34A H 0.237079 0.288957 0.724589 0.097 Uiso 1 1 calc GR . . . .
H34B H 0.267633 0.287237 0.775845 0.097 Uiso 1 1 calc GR . . . .
H34C H 0.277790 0.156310 0.741794 0.097 Uiso 1 1 calc GR . . . .
C31 C 0.4956(2) -0.0928(8) 0.6892(3) 0.0397(18) Uani 1 1 d . . . . .
H31A H 0.485116 -0.137337 0.714370 0.060 Uiso 1 1 calc GR . . . .
H31B H 0.529471 -0.119275 0.692729 0.060 Uiso 1 1 calc GR . . . .
H31C H 0.476018 -0.138268 0.661157 0.060 Uiso 1 1 calc GR . . . .
C33 C 0.4555(3) 0.1415(17) 0.5245(3) 0.103(4) Uani 1 1 d . U . . .
H33A H 0.429562 0.077924 0.505217 0.154 Uiso 1 1 calc GR . . . .
H33B H 0.483641 0.139409 0.512402 0.154 Uiso 1 1 calc GR . . . .
H33C H 0.444595 0.252215 0.525461 0.154 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
Gd1 Gd2 Gd1 89.469(9) . 2_656 ?
O2 Gd2 Gd1 36.24(9) . . ?
O2 Gd2 Gd1 104.67(10) . 2_656 ?
O2 Gd2 O5 136.14(13) . . ?
O2 Gd2 O4 89.93(14) . . ?
O2 Gd2 N3 61.78(14) . . ?
O2 Gd2 N4 147.30(14) . . ?
O3 Gd2 Gd1 94.82(11) . 2_656 ?
O3 Gd2 Gd1 164.85(10) . . ?
O3 Gd2 O2 128.77(14) . . ?
O3 Gd2 O5 83.54(14) . . ?
O3 Gd2 O4 88.55(15) . . ?
O3 Gd2 N3 69.59(15) . . ?
O3 Gd2 N4 70.38(14) . . ?
O7 Gd2 Gd1 89.89(10) . 2_656 ?
O7 Gd2 Gd1 33.07(10) . . ?
O7 Gd2 O2 67.17(14) . . ?
O7 Gd2 O3 160.92(14) . . ?
O7 Gd2 O5 89.67(14) . . ?
O7 Gd2 O4 80.41(14) . . ?
O7 Gd2 N3 120.10(14) . . ?
O7 Gd2 N4 90.64(14) . . ?
O5 Gd2 Gd1 107.90(9) . . ?
O5 Gd2 Gd1 35.71(9) . 2_656 ?
O5 Gd2 O4 123.69(14) . . ?
O5 Gd2 N3 149.83(15) . . ?
O5 Gd2 N4 63.02(14) . . ?
O24 Gd2 Gd1 32.59(10) 2_656 2_656 ?
O24 Gd2 Gd1 83.31(9) 2_656 . ?
O24 Gd2 O2 81.11(14) 2_656 . ?
O24 Gd2 O3 92.50(14) 2_656 . ?
O24 Gd2 O7 101.25(14) 2_656 . ?
O24 Gd2 O5 67.00(13) 2_656 . ?
O24 Gd2 O4 169.30(14) 2_656 . ?
O24 Gd2 N3 99.80(15) 2_656 . ?
O24 Gd2 N4 128.40(14) 2_656 . ?
O4 Gd2 Gd1 157.86(10) . 2_656 ?
O4 Gd2 Gd1 92.95(10) . . ?
O4 Gd2 N3 70.59(15) . . ?
O4 Gd2 N4 61.85(14) . . ?
N3 Gd2 Gd1 96.70(10) . . ?
N3 Gd2 Gd1 130.96(11) . 2_656 ?
N3 Gd2 N4 117.02(15) . . ?
N4 Gd2 Gd1 98.72(11) . 2_656 ?
N4 Gd2 Gd1 123.35(10) . . ?
Gd2 Gd1 Gd2 89.700(9) . 2_656 ?
O2 Gd1 Gd2 35.83(9) . . ?
O2 Gd1 Gd2 109.80(10) . 2_656 ?
O2 Gd1 O1 121.68(13) . . ?
O2 Gd1 N6 150.52(14) . 2_656 ?
O2 Gd1 N1 62.02(13) . . ?
O1 Gd1 Gd2 91.79(10) . 2_656 ?
O1 Gd1 Gd2 154.96(10) . . ?
O1 Gd1 N6 71.63(15) . 2_656 ?
O1 Gd1 N1 61.02(14) . . ?
O7 Gd1 Gd2 33.15(10) . . ?
O7 Gd1 Gd2 84.79(10) . 2_656 ?
O7 Gd1 O2 66.86(13) . . ?
O7 Gd1 O1 171.47(13) . . ?
O7 Gd1 O5 79.98(14) . 2_656 ?
O7 Gd1 O6 92.92(14) . 2_656 ?
O7 Gd1 O24 101.40(14) . . ?
O7 Gd1 N6 100.81(15) . 2_656 ?
O7 Gd1 N1 127.22(14) . . ?
O5 Gd1 Gd2 102.81(9) 2_656 . ?
O5 Gd1 Gd2 35.55(9) 2_656 2_656 ?
O5 Gd1 O2 135.51(13) 2_656 . ?
O5 Gd1 O1 92.69(13) 2_656 . ?
O5 Gd1 N6 61.69(14) 2_656 2_656 ?
O5 Gd1 N1 149.55(14) 2_656 . ?
O6 Gd1 Gd2 97.72(10) 2_656 . ?
O6 Gd1 Gd2 162.76(10) 2_656 2_656 ?
O6 Gd1 O2 84.73(13) 2_656 . ?
O6 Gd1 O1 88.03(14) 2_656 . ?
O6 Gd1 O5 127.22(13) 2_656 2_656 ?
O6 Gd1 N6 68.74(14) 2_656 2_656 ?
O6 Gd1 N1 70.70(15) 2_656 . ?
O24 Gd1 Gd2 32.37(10) . 2_656 ?
O24 Gd1 Gd2 88.75(9) . . ?
O24 Gd1 O2 91.04(13) . . ?
O24 Gd1 O1 79.41(14) . . ?
O24 Gd1 O5 66.63(13) . 2_656 ?
O24 Gd1 O6 162.11(14) . 2_656 ?
O24 Gd1 N6 118.13(14) . 2_656 ?
O24 Gd1 N1 91.95(14) . . ?
N6 Gd1 Gd2 133.13(11) 2_656 . ?
N6 Gd1 Gd2 94.85(10) 2_656 2_656 ?
N6 Gd1 N1 117.16(15) 2_656 . ?
N1 Gd1 Gd2 123.84(10) . 2_656 ?
N1 Gd1 Gd2 97.83(10) . . ?
Gd2 O2 Gd1 107.94(15) . . ?
C7 O2 Gd2 123.6(3) . . ?
C7 O2 Gd1 126.2(3) . . ?
C10 O3 Gd2 131.6(4) . . ?
C1 O1 Gd1 128.9(3) . . ?
Gd1 O7 Gd2 113.78(17) . . ?
C31 O7 Gd2 124.5(3) . . ?
C31 O7 Gd1 121.6(3) . . ?
Gd2 O5 Gd1 108.74(15) . 2_656 ?
C22 O5 Gd2 124.2(3) . . ?
C22 O5 Gd1 123.2(4) . 2_656 ?
C25 O6 Gd1 127.7(4) . 2_656 ?
Gd2 O24 Gd1 115.05(17) 2_656 . ?
C32 O24 Gd2 119.5(4) . 2_656 ?
C32 O24 Gd1 124.9(4) . . ?
O2 C7 N2 125.7(5) . . ?
O2 C7 C6 116.4(5) . . ?
N2 C7 C6 117.9(5) . . ?
C16 O4 Gd2 126.9(4) . . ?
C7 N2 N3 110.4(5) . . ?
N2 N3 Gd2 118.5(3) . . ?
C8 N3 Gd2 127.9(4) . . ?
C8 N3 N2 112.5(5) . . ?
N5 N6 Gd1 119.1(3) . 2_656 ?
C23 N6 Gd1 126.9(4) . 2_656 ?
C23 N6 N5 112.6(5) . . ?
C22 N5 N6 110.4(5) . . ?
N1 C6 C7 113.2(5) . . ?
N1 C6 C5 122.7(5) . . ?
C5 C6 C7 124.1(5) . . ?
C28 C29 C24 121.8(6) . . ?
C19 C18 C17 119.2(6) . . ?
O6 C25 C24 121.6(5) . . ?
O6 C25 C26 121.3(5) . . ?
C26 C25 C24 117.1(6) . . ?
C29 C28 C27 117.8(6) . . ?
C29 C28 C30 121.9(6) . . ?
C27 C28 C30 120.2(6) . . ?
N3 C8 C9 126.1(6) . . ?
C2 C3 C4 119.9(6) . . ?
C26 C27 C28 120.6(6) . . ?
N4 C21 C22 112.5(5) . . ?
N4 C21 C20 123.7(6) . . ?
C20 C21 C22 123.6(6) . . ?
O5 C22 N5 125.5(5) . . ?
O5 C22 C21 117.0(5) . . ?
N5 C22 C21 117.4(5) . . ?
N6 C23 C24 124.4(6) . . ?
C13 C14 C9 121.9(6) . . ?
C6 N1 Gd1 117.9(4) . . ?
C2 N1 Gd1 121.7(4) . . ?
C2 N1 C6 118.5(5) . . ?
C14 C13 C15 121.2(6) . . ?
C12 C13 C14 117.7(6) . . ?
C12 C13 C15 121.1(6) . . ?
C21 N4 Gd2 118.4(4) . . ?
C17 N4 Gd2 121.6(4) . . ?
C17 N4 C21 117.6(5) . . ?
C29 C24 C25 120.0(6) . . ?
C29 C24 C23 116.4(5) . . ?
C25 C24 C23 123.7(5) . . ?
C13 C12 C11 122.1(6) . . ?
O3 C10 C11 120.2(6) . . ?
O3 C10 C9 122.1(5) . . ?
C11 C10 C9 117.7(5) . . ?
C27 C26 C25 122.6(6) . . ?
C18 C17 C16 122.0(5) . . ?
N4 C17 C18 121.7(6) . . ?
N4 C17 C16 116.3(5) . . ?
C4 C5 C6 118.9(6) . . ?
C12 C11 C10 120.9(6) . . ?
C21 C20 C19 118.6(7) . . ?
C5 C4 C3 118.8(6) . . ?
C3 C2 C1 122.3(5) . . ?
N1 C2 C3 121.2(5) . . ?
N1 C2 C1 116.5(5) . . ?
O1 C1 C2 109.9(5) . . ?
C14 C9 C8 117.2(6) . . ?
C14 C9 C10 119.4(5) . . ?
C10 C9 C8 123.4(5) . . ?
C18 C19 C20 119.0(6) . . ?
O4 C16 C17 110.6(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
Gd2 Gd1 3.8723(4) . ?
Gd2 Gd1 3.8998(4) 2_656 ?
Gd2 O2 2.382(4) . ?
Gd2 O3 2.320(4) . ?
Gd2 O7 2.314(4) . ?
Gd2 O5 2.395(4) . ?
Gd2 O24 2.304(4) 2_656 ?
Gd2 O4 2.496(4) . ?
Gd2 N3 2.580(5) . ?
Gd2 N4 2.588(5) . ?
Gd1 O2 2.406(4) . ?
Gd1 O1 2.473(4) . ?
Gd1 O7 2.309(4) . ?
Gd1 O5 2.403(4) 2_656 ?
Gd1 O6 2.331(4) 2_656 ?
Gd1 O24 2.318(4) . ?
Gd1 N6 2.584(5) 2_656 ?
Gd1 N1 2.618(5) . ?
O2 C7 1.289(7) . ?
O3 C10 1.316(7) . ?
O1 C1 1.409(7) . ?
O7 C31 1.414(8) . ?
O5 C22 1.295(7) . ?
O6 C25 1.327(7) . ?
O24 C32 1.422(8) . ?
C7 N2 1.289(7) . ?
C7 C6 1.487(8) . ?
O4 C16 1.412(7) . ?
O9 C34 1.418(9) . ?
N2 N3 1.421(6) . ?
O8 C33 1.355(10) . ?
N3 C8 1.283(7) . ?
N6 N5 1.416(7) . ?
N6 C23 1.299(7) . ?
N5 C22 1.300(7) . ?
C6 N1 1.353(7) . ?
C6 C5 1.380(8) . ?
C29 C28 1.379(9) . ?
C29 C24 1.408(8) . ?
C18 C17 1.400(9) . ?
C18 C19 1.381(9) . ?
C25 C24 1.417(8) . ?
C25 C26 1.388(9) . ?
C28 C27 1.407(9) . ?
C28 C30 1.516(9) . ?
C8 C9 1.446(8) . ?
C3 C4 1.391(9) . ?
C3 C2 1.379(9) . ?
C27 C26 1.379(9) . ?
C21 C22 1.498(8) . ?
C21 N4 1.355(7) . ?
C21 C20 1.367(8) . ?
C23 C24 1.446(8) . ?
C14 C13 1.388(9) . ?
C14 C9 1.411(8) . ?
N1 C2 1.347(7) . ?
C13 C12 1.379(9) . ?
C13 C15 1.530(8) . ?
N4 C17 1.347(7) . ?
C12 C11 1.391(9) . ?
C10 C11 1.400(8) . ?
C10 C9 1.421(9) . ?
C17 C16 1.503(9) . ?
C5 C4 1.371(9) . ?
C20 C19 1.387(9) . ?
C2 C1 1.502(8) . ?
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
Gd2 O2 C7 N2 -1.2(8) . . . . ?
Gd2 O2 C7 C6 -179.5(4) . . . . ?
Gd2 O3 C10 C11 133.1(5) . . . . ?
Gd2 O3 C10 C9 -48.7(8) . . . . ?
Gd2 O5 C22 N5 -154.3(5) . . . . ?
Gd2 O5 C22 C21 23.4(7) . . . . ?
Gd2 O4 C16 C17 -0.3(7) . . . . ?
Gd2 N3 C8 C9 14.2(9) . . . . ?
Gd2 N4 C17 C18 -160.6(4) . . . . ?
Gd2 N4 C17 C16 20.1(7) . . . . ?
Gd1 O2 C7 N2 159.6(5) . . . . ?
Gd1 O2 C7 C6 -18.7(7) . . . . ?
Gd1 O1 C1 C2 7.7(8) . . . . ?
Gd1 O5 C22 N5 0.8(8) 2_656 . . . ?
Gd1 O5 C22 C21 178.6(3) 2_656 . . . ?
Gd1 O6 C25 C24 52.4(7) 2_656 . . . ?
Gd1 O6 C25 C26 -126.5(5) 2_656 . . . ?
Gd1 N6 N5 C22 -3.0(6) 2_656 . . . ?
Gd1 N6 C23 C24 -13.2(8) 2_656 . . . ?
Gd1 N1 C2 C3 164.9(5) . . . . ?
Gd1 N1 C2 C1 -14.4(7) . . . . ?
O2 C7 N2 N3 0.6(8) . . . . ?
O2 C7 C6 N1 0.9(8) . . . . ?
O2 C7 C6 C5 -179.1(6) . . . . ?
O3 C10 C11 C12 176.0(6) . . . . ?
O3 C10 C9 C8 5.5(9) . . . . ?
O3 C10 C9 C14 -173.2(5) . . . . ?
O6 C25 C24 C29 179.1(6) . . . . ?
O6 C25 C24 C23 -0.3(9) . . . . ?
O6 C25 C26 C27 179.7(6) . . . . ?
C7 N2 N3 Gd2 0.2(6) . . . . ?
C7 N2 N3 C8 -168.2(5) . . . . ?
C7 C6 N1 Gd1 14.4(6) . . . . ?
C7 C6 N1 C2 178.8(5) . . . . ?
C7 C6 C5 C4 179.8(6) . . . . ?
N2 C7 C6 N1 -177.6(5) . . . . ?
N2 C7 C6 C5 2.4(9) . . . . ?
N2 N3 C8 C9 -178.8(5) . . . . ?
N3 C8 C9 C14 -172.8(6) . . . . ?
N3 C8 C9 C10 8.5(10) . . . . ?
N6 N5 C22 O5 1.6(8) . . . . ?
N6 N5 C22 C21 -176.2(5) . . . . ?
N6 C23 C24 C29 164.0(6) . . . . ?
N6 C23 C24 C25 -16.5(10) . . . . ?
N5 N6 C23 C24 -179.3(5) . . . . ?
C6 C7 N2 N3 178.9(5) . . . . ?
C6 N1 C2 C3 1.1(9) . . . . ?
C6 N1 C2 C1 -178.3(5) . . . . ?
C6 C5 C4 C3 1.7(10) . . . . ?
C29 C28 C27 C26 0.6(9) . . . . ?
C18 C17 C16 O4 168.1(5) . . . . ?
C28 C29 C24 C25 2.6(10) . . . . ?
C28 C29 C24 C23 -177.9(6) . . . . ?
C28 C27 C26 C25 -0.1(10) . . . . ?
C3 C2 C1 O1 -174.4(6) . . . . ?
C21 N4 C17 C18 1.5(8) . . . . ?
C21 N4 C17 C16 -177.8(5) . . . . ?
C21 C20 C19 C18 -1.7(10) . . . . ?
C22 C21 N4 Gd2 -11.1(6) . . . . ?
C22 C21 N4 C17 -173.7(5) . . . . ?
C22 C21 C20 C19 173.3(6) . . . . ?
C30 C28 C27 C26 -178.9(6) . . . . ?
C23 N6 N5 C22 164.3(5) . . . . ?
C14 C13 C12 C11 3.5(10) . . . . ?
N1 C6 C5 C4 -0.2(10) . . . . ?
N1 C2 C1 O1 5.0(8) . . . . ?
C13 C14 C9 C8 177.5(5) . . . . ?
C13 C14 C9 C10 -3.7(9) . . . . ?
C13 C12 C11 C10 -2.0(10) . . . . ?
N4 C21 C22 O5 -6.2(7) . . . . ?
N4 C21 C22 N5 171.7(5) . . . . ?
N4 C21 C20 C19 -1.5(10) . . . . ?
N4 C17 C16 O4 -12.6(8) . . . . ?
C24 C29 C28 C27 -1.8(9) . . . . ?
C24 C29 C28 C30 177.6(6) . . . . ?
C24 C25 C26 C27 0.8(10) . . . . ?
C26 C25 C24 C29 -1.9(9) . . . . ?
C26 C25 C24 C23 178.6(6) . . . . ?
C17 C18 C19 C20 4.5(9) . . . . ?
C5 C6 N1 Gd1 -165.6(5) . . . . ?
C5 C6 N1 C2 -1.2(9) . . . . ?
C11 C10 C9 C8 -176.2(6) . . . . ?
C11 C10 C9 C14 5.0(9) . . . . ?
C20 C21 C22 O5 178.4(6) . . . . ?
C20 C21 C22 N5 -3.6(9) . . . . ?
C20 C21 N4 Gd2 164.3(5) . . . . ?
C20 C21 N4 C17 1.6(9) . . . . ?
C4 C3 C2 N1 0.4(10) . . . . ?
C4 C3 C2 C1 179.7(6) . . . . ?
C2 C3 C4 C5 -1.8(10) . . . . ?
C9 C14 C13 C12 -0.6(9) . . . . ?
C9 C14 C13 C15 177.2(6) . . . . ?
C9 C10 C11 C12 -2.3(9) . . . . ?
C19 C18 C17 N4 -4.6(9) . . . . ?
C19 C18 C17 C16 174.6(6) . . . . ?
C15 C13 C12 C11 -174.3(6) . . . . ?
