#------------------------------------------------------------------------------
#$Date: 2021-04-05 17:43:17 +0300 (Mon, 05 Apr 2021) $
#$Revision: 263742 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/66/7706681.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_7706681
loop_
_publ_author_name
'De, Avik'
'Bala, Sukhen'
'Saha, Sayan'
'Das, Krishna Sundar'
'Akhtar, Sohel'
'Adhikary, Amit'
'Ghosh, Arijit'
'Huang, Guo-Zhang'
'Chowdhuri, Srijita Paul'
'Das, Benu Brata'
'Tong, Ming-Liang'
'Mondal, Raju'
_publ_section_title
;
 Lanthanide clusters of phenanthroline containing a pyridine-pyrazole
 based ligand: magnetism and cell imaging.
;
_journal_issue                   10
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3593
_journal_page_last               3609
_journal_paper_doi               10.1039/d0dt04122j
_journal_volume                  50
_journal_year                    2021
_chemical_formula_sum            'C70 H54 Gd3 N31 O21'
_chemical_formula_weight         2137.19
_space_group_crystal_system      orthorhombic
_space_group_IT_number           43
_space_group_name_Hall           'F 2 -2d'
_space_group_name_H-M_alt        'F d d 2'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2021-01-21 deposited with the CCDC.	2021-02-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   32.418(2)
_cell_length_b                   35.298(3)
_cell_length_c                   13.7654(9)
_cell_measurement_reflns_used    19356
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      32.049
_cell_measurement_theta_min      2.362
_cell_volume                     15751.6(19)
_computing_cell_refinement       'Bruker APEX-3'
_computing_data_collection       'Bruker APEX-3'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      110(2)
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-2 CCD area detector'
_diffrn_measurement_method       '/w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0858
_diffrn_reflns_av_unetI/netI     0.0752
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       51
_diffrn_reflns_limit_k_min       -48
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            54794
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.997
_diffrn_reflns_theta_min         2.308
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    2.592
_exptl_absorpt_correction_T_max  1.00000000
_exptl_absorpt_correction_T_min  0.68247588
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS v.2.03 (Bruker, 2001), R(int)=0.1351 before correction'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.802
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Cube
_exptl_crystal_F_000             8408
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         2.150
_refine_diff_density_min         -1.888
_refine_diff_density_rms         0.161
_refine_ls_abs_structure_details
;
 Flack x determined using 4323 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.017(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     567
_refine_ls_number_reflns         12497
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0626
_refine_ls_R_factor_gt           0.0436
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0423P)²+2.3493P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0960
_refine_ls_wR_factor_ref         0.1062
_reflns_Friedel_coverage         0.922
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.993
_reflns_number_gt                10460
_reflns_number_total             12497
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt04122j2.cif
_cod_data_source_block           Phen-Gd
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7706680--7706682.cif.
;
_cod_original_cell_volume        15751.9(19)
_cod_database_code               7706681
_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_min   0.5094
_shelx_estimated_absorpt_t_max   0.7464
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'x+1/4, -y+1/4, z+1/4'
'-x+1/4, y+1/4, z+1/4'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'x+1/4, -y+3/4, z+3/4'
'-x+1/4, y+3/4, z+3/4'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'x+3/4, -y+1/4, z+3/4'
'-x+3/4, y+1/4, z+3/4'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'x+3/4, -y+3/4, z+1/4'
'-x+3/4, y+3/4, z+1/4'
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
Gd1 Gd 0.000000 0.000000 0.23975(3) 0.01628(10) Uani 1 2 d S T P . .
Gd2 Gd -0.02703(2) 0.11586(2) 0.23054(2) 0.01870(8) Uani 1 1 d . . . . .
O1 O 0.02504(13) 0.06704(13) 0.2496(4) 0.0213(11) Uani 1 1 d . . . . .
O2 O -0.04193(15) 0.05067(14) 0.1780(4) 0.0210(10) Uani 1 1 d . . . . .
N1 N 0.1785(2) -0.0555(2) 0.3284(6) 0.0357(17) Uani 1 1 d . . . . .
N2 N 0.10617(18) -0.01395(17) 0.3138(5) 0.0249(13) Uani 1 1 d . . . . .
H2A H 0.102960 -0.037829 0.330467 0.030 Uiso 1 1 calc R U . . .
N3 N 0.07449(18) 0.00996(16) 0.2954(5) 0.0214(12) Uani 1 1 d . . . . .
N4 N 0.08028(17) 0.10881(16) 0.2466(6) 0.0283(15) Uani 1 1 d . . . . .
N5 N 0.04842(18) 0.13546(15) 0.2455(6) 0.0263(14) Uani 1 1 d . . . . .
N6 N -0.00968(19) 0.18733(17) 0.2719(5) 0.0232(12) Uani 1 1 d . . . . .
N7 N -0.08797(18) 0.16521(16) 0.2518(4) 0.0225(12) Uani 1 1 d . . . . .
N8 N -0.09903(19) 0.09963(19) 0.1658(5) 0.0250(13) Uani 1 1 d . . . . .
N9 N -0.10545(19) 0.06669(18) 0.1129(5) 0.0267(13) Uani 1 1 d . . . . .
N10 N -0.04323(19) -0.01525(18) 0.0847(5) 0.0236(13) Uani 1 1 d . . . . .
N11 N -0.0477(2) -0.04304(18) 0.0198(5) 0.0271(14) Uani 1 1 d . . . . .
H11A H -0.032199 -0.063478 0.017863 0.033 Uiso 1 1 calc R U . . .
N12 N -0.0625(4) -0.0911(3) -0.1320(9) 0.082(4) Uani 1 1 d . . . . .
C1 C 0.2140(3) -0.0751(3) 0.3346(7) 0.039(2) Uani 1 1 d . . . . .
H1B H 0.212363 -0.101874 0.341024 0.046 Uiso 1 1 calc R U . . .
C2 C 0.2525(3) -0.0588(3) 0.3321(8) 0.041(2) Uani 1 1 d . . . . .
H2B H 0.276587 -0.074045 0.337657 0.050 Uiso 1 1 calc R U . . .
C3 C 0.2557(2) -0.0205(3) 0.3215(7) 0.0318(18) Uani 1 1 d . . . . .
H3A H 0.281967 -0.008519 0.320168 0.038 Uiso 1 1 calc R U . . .
C4 C 0.2199(2) 0.0006(2) 0.3127(6) 0.0280(16) Uani 1 1 d . . . . .
H4B H 0.221147 0.027237 0.303931 0.034 Uiso 1 1 calc R U . . .
C5 C 0.1820(2) -0.0178(2) 0.3169(6) 0.0265(15) Uani 1 1 d . . . . .
C6 C 0.1433(2) 0.0030(2) 0.3035(6) 0.0234(14) Uani 1 1 d . . . . .
C7 C 0.1351(2) 0.0402(2) 0.2782(6) 0.0259(15) Uani 1 1 d . . . . .
H7A H 0.154560 0.059760 0.266464 0.031 Uiso 1 1 calc R U . . .
C8 C 0.0922(2) 0.0430(2) 0.2735(6) 0.0238(15) Uani 1 1 d . . . . .
C9 C 0.0638(2) 0.07481(19) 0.2546(6) 0.0231(15) Uani 1 1 d . . . . .
C10 C 0.0602(2) 0.1698(2) 0.2605(6) 0.0293(18) Uani 1 1 d . . . . .
H10A H 0.088705 0.176043 0.260435 0.035 Uiso 1 1 calc R U . . .
C11 C 0.0294(2) 0.1986(2) 0.2774(6) 0.0263(16) Uani 1 1 d . . . . .
C12 C 0.0410(3) 0.2355(2) 0.3043(7) 0.0338(19) Uani 1 1 d . . . . .
H12B H 0.069341 0.242282 0.308142 0.041 Uiso 1 1 calc R U . . .
C13 C 0.0111(3) 0.2615(2) 0.3247(6) 0.0347(19) Uani 1 1 d . . . . .
H13A H 0.018364 0.286671 0.341994 0.042 Uiso 1 1 calc R U . . .
C14 C -0.0306(3) 0.2507(2) 0.3199(6) 0.0300(17) Uani 1 1 d . . . . .
C15 C -0.0644(3) 0.2761(3) 0.3385(7) 0.042(2) Uani 1 1 d . . . . .
H15A H -0.058691 0.301243 0.359431 0.051 Uiso 1 1 calc R U . . .
C16 C -0.1037(3) 0.2654(3) 0.3273(8) 0.042(2) Uani 1 1 d . . . . .
H16A H -0.125362 0.283086 0.338458 0.051 Uiso 1 1 calc R U . . .
C17 C -0.1133(3) 0.2276(2) 0.2986(6) 0.0341(19) Uani 1 1 d . . . . .
C18 C -0.1543(3) 0.2148(3) 0.2837(7) 0.036(2) Uani 1 1 d . . . . .
H18A H -0.176862 0.231225 0.295913 0.043 Uiso 1 1 calc R U . . .
C19 C -0.1612(2) 0.1785(2) 0.2517(6) 0.0315(18) Uani 1 1 d . . . . .
H19A H -0.188492 0.169532 0.241378 0.038 Uiso 1 1 calc R U . . .
C20 C -0.1270(2) 0.15474(19) 0.2343(6) 0.0251(13) Uani 1 1 d . . . . .
C21 C -0.0814(2) 0.2013(2) 0.2818(5) 0.0249(15) Uani 1 1 d . . . . .
C22 C -0.0391(3) 0.2132(2) 0.2918(6) 0.0257(15) Uani 1 1 d . . . . .
C23 C -0.1322(2) 0.1177(2) 0.1902(6) 0.0244(16) Uani 1 1 d . . . . .
H23A H -0.158823 0.107237 0.179647 0.029 Uiso 1 1 calc R U . . .
C24 C -0.0735(2) 0.04484(19) 0.1216(5) 0.0205(14) Uani 1 1 d . . . . .
C25 C -0.0726(2) 0.0102(2) 0.0630(6) 0.0239(15) Uani 1 1 d . . . . .
C26 C -0.0960(2) -0.00138(19) -0.0168(7) 0.0291(16) Uani 1 1 d . . . . .
H26A H -0.118409 0.011586 -0.046246 0.035 Uiso 1 1 calc R U . . .
C27 C -0.0793(3) -0.0360(2) -0.0434(6) 0.0319(18) Uani 1 1 d . . . . .
C28 C -0.0892(3) -0.0626(2) -0.1215(8) 0.042(2) Uani 1 1 d . . . . .
C29 C -0.1235(3) -0.0578(3) -0.1789(7) 0.0356(19) Uani 1 1 d . . . . .
H29A H -0.140648 -0.036165 -0.171543 0.043 Uiso 1 1 calc R U . . .
C30 C -0.1323(3) -0.0852(2) -0.2479(7) 0.040(2) Uani 1 1 d . . . . .
H30A H -0.156566 -0.083462 -0.286302 0.048 Uiso 1 1 calc R U . . .
C31 C -0.1051(4) -0.1152(3) -0.2601(9) 0.055(3) Uani 1 1 d . . . . .
H31A H -0.109965 -0.134183 -0.307681 0.066 Uiso 1 1 calc R U . . .
C32 C -0.0711(5) -0.1166(3) -0.2010(11) 0.079(5) Uani 1 1 d . . . . .
H32A H -0.052407 -0.137003 -0.209666 0.095 Uiso 1 1 calc R U . . .
O1S O -0.00677(18) 0.02974(16) 0.4047(4) 0.0295(12) Uani 1 1 d . . . . .
O2S O 0.000000 0.000000 0.5426(6) 0.042(2) Uani 1 2 d S T P . .
N1S N 0.000000 0.000000 0.4532(7) 0.0259(19) Uani 1 2 d S T P . .
O1SA O -0.06854(18) 0.08905(17) 0.3630(4) 0.0320(13) Uani 1 1 d . . . . .
O2SA O -0.0143(2) 0.12011(18) 0.4083(5) 0.0388(16) Uani 1 1 d . . . . .
O3SA O -0.0530(3) 0.0923(2) 0.5176(5) 0.0509(19) Uani 1 1 d . . . . .
N1SA N -0.0455(2) 0.1000(2) 0.4332(5) 0.0325(16) Uani 1 1 d . . . . .
O1SB O -0.03328(19) 0.15703(17) 0.0833(4) 0.0355(14) Uani 1 1 d . . . . .
O2SB O -0.0015(3) 0.1063(2) 0.0614(6) 0.072(3) Uani 1 1 d . . . . .
O3SB O -0.0078(3) 0.1469(3) -0.0578(6) 0.079(3) Uani 1 1 d . . . . .
N1SB N -0.0138(3) 0.1373(2) 0.0259(6) 0.0370(18) Uani 1 1 d . . . . .
O1SS O 0.0961(3) 0.2094(3) 0.0730(7) 0.072(2) Uani 1 1 d . . . . .
N1SS N 0.1455(6) 0.1649(5) 0.0311(12) 0.114(6) Uani 1 1 d . . . . .
C1SS C 0.1079(6) 0.1767(5) 0.0520(10) 0.089(5) Uani 1 1 d . . . . .
H1SA H 0.086985 0.157857 0.050827 0.107 Uiso 1 1 calc R U . . .
C2SS C 0.1812(6) 0.1952(7) 0.0187(16) 0.160(11) Uani 1 1 d . . . . .
H2SA H 0.169090 0.220562 0.013270 0.192 Uiso 1 1 calc R U . . .
H2SB H 0.196995 0.189502 -0.040145 0.192 Uiso 1 1 calc R U . . .
H2SC H 0.199454 0.194254 0.075327 0.192 Uiso 1 1 calc R U . . .
C3SS C 0.1556(9) 0.1265(5) 0.0169(19) 0.169(12) Uani 1 1 d . . . . .
H3SA H 0.130605 0.111027 0.022148 0.203 Uiso 1 1 calc R U . . .
H3SB H 0.175533 0.118508 0.066338 0.203 Uiso 1 1 calc R U . . .
H3SC H 0.167728 0.123214 -0.047822 0.203 Uiso 1 1 calc R U . . .
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
O2 Gd1 O2 138.6(2) . 2 ?
O2 Gd1 O1 122.63(16) . 2 ?
O2 Gd1 O1 59.95(15) 2 2 ?
O2 Gd1 O1 59.94(15) . . ?
O2 Gd1 O1 122.63(16) 2 . ?
O1 Gd1 O1 173.8(2) 2 . ?
O2 Gd1 O1S 87.65(17) . . ?
O2 Gd1 O1S 132.89(18) 2 . ?
O1 Gd1 O1S 108.51(18) 2 . ?
O1 Gd1 O1S 65.44(18) . . ?
O2 Gd1 O1S 132.89(18) . 2 ?
O2 Gd1 O1S 87.65(17) 2 2 ?
O1 Gd1 O1S 65.44(18) 2 2 ?
O1 Gd1 O1S 108.51(18) . 2 ?
O1S Gd1 O1S 50.6(3) . 2 ?
O2 Gd1 N3 122.55(17) . . ?
O2 Gd1 N3 70.97(18) 2 . ?
O1 Gd1 N3 114.80(17) 2 . ?
O1 Gd1 N3 63.13(16) . . ?
O1S Gd1 N3 75.76(19) . . ?
O1S Gd1 N3 72.8(2) 2 . ?
O2 Gd1 N3 70.97(18) . 2 ?
O2 Gd1 N3 122.55(17) 2 2 ?
O1 Gd1 N3 63.13(16) 2 2 ?
O1 Gd1 N3 114.79(17) . 2 ?
O1S Gd1 N3 72.8(2) . 2 ?
O1S Gd1 N3 75.77(19) 2 2 ?
N3 Gd1 N3 145.1(3) . 2 ?
O2 Gd1 N10 82.02(18) . 2 ?
O2 Gd1 N10 63.92(18) 2 2 ?
O1 Gd1 N10 114.41(18) 2 2 ?
O1 Gd1 N10 71.07(19) . 2 ?
O1S Gd1 N10 134.4(2) . 2 ?
O1S Gd1 N10 141.15(19) 2 2 ?
N3 Gd1 N10 73.1(2) . 2 ?
N3 Gd1 N10 141.3(2) 2 2 ?
O2 Gd1 N10 63.92(18) . . ?
O2 Gd1 N10 82.02(18) 2 . ?
O1 Gd1 N10 71.06(19) 2 . ?
O1 Gd1 N10 114.42(18) . . ?
O1S Gd1 N10 141.15(19) . . ?
O1S Gd1 N10 134.4(2) 2 . ?
N3 Gd1 N10 141.3(2) . . ?
N3 Gd1 N10 73.1(2) 2 . ?
N10 Gd1 N10 70.3(3) 2 . ?
O1 Gd2 O1SA 91.55(18) . . ?
O1 Gd2 O2 60.27(15) . . ?
O1SA Gd2 O2 75.51(19) . . ?
O1 Gd2 O2SA 79.7(2) . . ?
O1SA Gd2 O2SA 51.9(2) . . ?
O2 Gd2 O2SA 112.21(19) . . ?
O1 Gd2 O2SB 76.9(2) . . ?
O1SA Gd2 O2SB 145.4(3) . . ?
O2 Gd2 O2SB 70.4(3) . . ?
O2SA Gd2 O2SB 150.7(3) . . ?
O1 Gd2 O1SB 123.82(18) . . ?
O1SA Gd2 O1SB 141.3(2) . . ?
O2 Gd2 O1SB 106.83(19) . . ?
O2SA Gd2 O1SB 140.9(2) . . ?
O2SB Gd2 O1SB 49.4(2) . . ?
O1 Gd2 N5 61.11(16) . . ?
O1SA Gd2 N5 124.8(2) . . ?
O2 Gd2 N5 117.77(17) . . ?
O2SA Gd2 N5 75.2(2) . . ?
O2SB Gd2 N5 78.1(3) . . ?
O1SB Gd2 N5 89.2(2) . . ?
O1 Gd2 N8 120.82(18) . . ?
O1SA Gd2 N8 70.9(2) . . ?
O2 Gd2 N8 60.65(18) . . ?
O2SA Gd2 N8 120.4(2) . . ?
O2SB Gd2 N8 87.0(3) . . ?
O1SB Gd2 N8 77.0(2) . . ?
N5 Gd2 N8 164.2(2) . . ?
O1 Gd2 N6 120.38(17) . . ?
O1SA Gd2 N6 108.9(2) . . ?
O2 Gd2 N6 175.30(19) . . ?
O2SA Gd2 N6 72.3(2) . . ?
O2SB Gd2 N6 105.0(3) . . ?
O1SB Gd2 N6 68.8(2) . . ?
N5 Gd2 N6 61.32(18) . . ?
N8 Gd2 N6 118.8(2) . . ?
O1 Gd2 N7 166.77(18) . . ?
O1SA Gd2 N7 76.28(19) . . ?
O2 Gd2 N7 120.06(17) . . ?
O2SA Gd2 N7 88.6(2) . . ?
O2SB Gd2 N7 116.1(2) . . ?
O1SB Gd2 N7 69.34(19) . . ?
N5 Gd2 N7 121.85(18) . . ?
N8 Gd2 N7 60.43(19) . . ?
N6 Gd2 N7 60.54(19) . . ?
C9 O1 Gd2 122.2(4) . . ?
C9 O1 Gd1 121.3(4) . . ?
Gd2 O1 Gd1 116.08(17) . . ?
C24 O2 Gd1 122.6(4) . . ?
C24 O2 Gd2 118.5(4) . . ?
Gd1 O2 Gd2 118.79(19) . . ?
C5 N1 C1 116.3(7) . . ?
C6 N2 N3 112.4(6) . . ?
C6 N2 H2A 123.8 . . ?
N3 N2 H2A 123.8 . . ?
C8 N3 N2 105.1(6) . . ?
C8 N3 Gd1 117.3(4) . . ?
N2 N3 Gd1 133.4(4) . . ?
C9 N4 N5 108.3(5) . . ?
C10 N5 N4 114.3(6) . . ?
C10 N5 Gd2 123.6(5) . . ?
N4 N5 Gd2 121.8(4) . . ?
C11 N6 C22 117.4(6) . . ?
C11 N6 Gd2 119.9(5) . . ?
C22 N6 Gd2 122.6(5) . . ?
C20 N7 C21 117.6(6) . . ?
C20 N7 Gd2 120.2(4) . . ?
C21 N7 Gd2 122.3(5) . . ?
C23 N8 N9 115.1(6) . . ?
C23 N8 Gd2 123.8(5) . . ?
N9 N8 Gd2 120.4(4) . . ?
C24 N9 N8 109.3(6) . . ?
N11 N10 C25 105.4(6) . . ?
N11 N10 Gd1 139.3(5) . . ?
C25 N10 Gd1 115.1(5) . . ?
N10 N11 C27 111.9(6) . . ?
N10 N11 H11A 124.0 . . ?
C27 N11 H11A 124.0 . . ?
C28 N12 C32 116.6(9) . . ?
N1 C1 C2 124.0(8) . . ?
N1 C1 H1B 118.0 . . ?
C2 C1 H1B 118.0 . . ?
C3 C2 C1 119.1(8) . . ?
C3 C2 H2B 120.5 . . ?
C1 C2 H2B 120.5 . . ?
C2 C3 C4 118.5(8) . . ?
C2 C3 H3A 120.7 . . ?
C4 C3 H3A 120.7 . . ?
C3 C4 C5 119.2(8) . . ?
C3 C4 H4B 120.4 . . ?
C5 C4 H4B 120.4 . . ?
N1 C5 C4 122.8(7) . . ?
N1 C5 C6 115.9(7) . . ?
C4 C5 C6 121.2(7) . . ?
N2 C6 C7 105.9(6) . . ?
N2 C6 C5 121.9(7) . . ?
C7 C6 C5 132.2(7) . . ?
C6 C7 C8 105.7(7) . . ?
C6 C7 H7A 127.2 . . ?
C8 C7 H7A 127.2 . . ?
N3 C8 C7 110.9(7) . . ?
N3 C8 C9 115.9(6) . . ?
C7 C8 C9 133.1(7) . . ?
O1 C9 N4 125.8(6) . . ?
O1 C9 C8 117.1(6) . . ?
N4 C9 C8 117.1(6) . . ?
N5 C10 C11 118.9(7) . . ?
N5 C10 H10A 120.6 . . ?
C11 C10 H10A 120.6 . . ?
N6 C11 C12 123.1(7) . . ?
N6 C11 C10 116.1(7) . . ?
C12 C11 C10 120.6(7) . . ?
C13 C12 C11 119.1(8) . . ?
C13 C12 H12B 120.5 . . ?
C11 C12 H12B 120.5 . . ?
C12 C13 C14 119.5(8) . . ?
C12 C13 H13A 120.2 . . ?
C14 C13 H13A 120.2 . . ?
C13 C14 C22 117.1(8) . . ?
C13 C14 C15 123.8(8) . . ?
C22 C14 C15 119.0(8) . . ?
C16 C15 C14 122.0(8) . . ?
C16 C15 H15A 119.0 . . ?
C14 C15 H15A 119.0 . . ?
C15 C16 C17 120.2(9) . . ?
C15 C16 H16A 119.9 . . ?
C17 C16 H16A 119.9 . . ?
C21 C17 C18 117.0(7) . . ?
C21 C17 C16 120.2(8) . . ?
C18 C17 C16 122.8(8) . . ?
C19 C18 C17 119.8(7) . . ?
C19 C18 H18A 120.1 . . ?
C17 C18 H18A 120.1 . . ?
C18 C19 C20 118.7(8) . . ?
C18 C19 H19A 120.7 . . ?
C20 C19 H19A 120.7 . . ?
N7 C20 C19 123.2(7) . . ?
N7 C20 C23 115.7(6) . . ?
C19 C20 C23 120.9(7) . . ?
N7 C21 C17 123.6(7) . . ?
N7 C21 C22 117.0(6) . . ?
C17 C21 C22 119.3(7) . . ?
N6 C22 C14 123.7(7) . . ?
N6 C22 C21 117.0(6) . . ?
C14 C22 C21 119.3(7) . . ?
N8 C23 C20 117.1(7) . . ?
N8 C23 H23A 121.4 . . ?
C20 C23 H23A 121.4 . . ?
N9 C24 O2 126.0(6) . . ?
N9 C24 C25 117.6(6) . . ?
O2 C24 C25 116.3(6) . . ?
N10 C25 C26 111.3(6) . . ?
N10 C25 C24 116.8(6) . . ?
C26 C25 C24 131.8(7) . . ?
C27 C26 C25 104.7(6) . . ?
C27 C26 H26A 127.6 . . ?
C25 C26 H26A 127.6 . . ?
N11 C27 C26 106.6(7) . . ?
N11 C27 C28 121.0(7) . . ?
C26 C27 C28 132.4(8) . . ?
N12 C28 C29 123.7(9) . . ?
N12 C28 C27 114.8(8) . . ?
C29 C28 C27 121.4(8) . . ?
C28 C29 C30 118.4(8) . . ?
C28 C29 H29A 120.8 . . ?
C30 C29 H29A 120.8 . . ?
C29 C30 C31 119.0(8) . . ?
C29 C30 H30A 120.5 . . ?
C31 C30 H30A 120.5 . . ?
C32 C31 C30 117.7(9) . . ?
C32 C31 H31A 121.1 . . ?
C30 C31 H31A 121.1 . . ?
N12 C32 C31 124.4(11) . . ?
N12 C32 H32A 117.8 . . ?
C31 C32 H32A 117.8 . . ?
N1S O1S Gd1 96.6(5) . . ?
O2S N1S O1S 121.9(5) . . ?
O2S N1S O1S 121.9(5) . 2 ?
O1S N1S O1S 116.2(9) . 2 ?
N1SA O1SA Gd2 97.1(5) . . ?
N1SA O2SA Gd2 95.7(5) . . ?
O3SA N1SA O2SA 122.5(8) . . ?
O3SA N1SA O1SA 122.3(8) . . ?
O2SA N1SA O1SA 115.2(7) . . ?
N1SB O1SB Gd2 98.6(5) . . ?
N1SB O2SB Gd2 98.0(5) . . ?
O3SB N1SB O1SB 122.1(8) . . ?
O3SB N1SB O2SB 124.0(8) . . ?
O1SB N1SB O2SB 113.8(7) . . ?
C1SS N1SS C3SS 123(2) . . ?
C1SS N1SS C2SS 119.0(16) . . ?
C3SS N1SS C2SS 117.7(19) . . ?
O1SS C1SS N1SS 128.6(16) . . ?
O1SS C1SS H1SA 115.7 . . ?
N1SS C1SS H1SA 115.7 . . ?
N1SS C2SS H2SA 109.5 . . ?
N1SS C2SS H2SB 109.5 . . ?
H2SA C2SS H2SB 109.5 . . ?
N1SS C2SS H2SC 109.5 . . ?
H2SA C2SS H2SC 109.5 . . ?
H2SB C2SS H2SC 109.5 . . ?
N1SS C3SS H3SA 109.5 . . ?
N1SS C3SS H3SB 109.5 . . ?
H3SA C3SS H3SB 109.5 . . ?
N1SS C3SS H3SC 109.5 . . ?
H3SA C3SS H3SC 109.5 . . ?
H3SB C3SS H3SC 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
Gd1 O2 2.402(5) . ?
Gd1 O2 2.402(5) 2 ?
Gd1 O1 2.505(5) 2 ?
Gd1 O1 2.505(5) . ?
Gd1 O1S 2.511(6) . ?
Gd1 O1S 2.511(6) 2 ?
Gd1 N3 2.558(6) . ?
Gd1 N3 2.558(6) 2 ?
Gd1 N10 2.609(6) 2 ?
Gd1 N10 2.609(6) . ?
Gd2 O1 2.426(4) . ?
Gd2 O1SA 2.456(6) . ?
Gd2 O2 2.460(5) . ?
Gd2 O2SA 2.487(7) . ?
Gd2 O2SB 2.494(7) . ?
Gd2 O1SB 2.502(6) . ?
Gd2 N5 2.550(6) . ?
Gd2 N8 2.563(6) . ?
Gd2 N6 2.647(6) . ?
Gd2 N7 2.650(6) . ?
O1 C9 1.289(8) . ?
O2 C24 1.303(8) . ?
N1 C5 1.345(10) . ?
N1 C1 1.347(10) . ?
N2 C6 1.351(9) . ?
N2 N3 1.353(8) . ?
N2 H2A 0.8800 . ?
N3 C8 1.334(9) . ?
N4 C9 1.318(9) . ?
N4 N5 1.397(8) . ?
N5 C10 1.286(9) . ?
N6 C11 1.329(9) . ?
N6 C22 1.349(10) . ?
N7 C20 1.340(9) . ?
N7 C21 1.355(9) . ?
N8 C23 1.296(9) . ?
N8 N9 1.387(9) . ?
N9 C24 1.296(9) . ?
N10 N11 1.335(9) . ?
N10 C25 1.343(9) . ?
N11 C27 1.366(10) . ?
N11 H11A 0.8800 . ?
N12 C28 1.334(12) . ?
N12 C32 1.339(14) . ?
C1 C2 1.375(13) . ?
C1 H1B 0.9500 . ?
C2 C3 1.365(13) . ?
C2 H2B 0.9500 . ?
C3 C4 1.385(11) . ?
C3 H3A 0.9500 . ?
C4 C5 1.389(11) . ?
C4 H4B 0.9500 . ?
C5 C6 1.465(10) . ?
C6 C7 1.385(10) . ?
C7 C8 1.394(10) . ?
C7 H7A 0.9500 . ?
C8 C9 1.475(10) . ?
C10 C11 1.444(10) . ?
C10 H10A 0.9500 . ?
C11 C12 1.407(10) . ?
C12 C13 1.365(13) . ?
C12 H12B 0.9500 . ?
C13 C14 1.404(12) . ?
C13 H13A 0.9500 . ?
C14 C22 1.407(10) . ?
C14 C15 1.441(12) . ?
C15 C16 1.338(14) . ?
C15 H15A 0.9500 . ?
C16 C17 1.428(12) . ?
C16 H16A 0.9500 . ?
C17 C21 1.409(10) . ?
C17 C18 1.418(13) . ?
C18 C19 1.373(12) . ?
C18 H18A 0.9500 . ?
C19 C20 1.410(9) . ?
C19 H19A 0.9500 . ?
C20 C23 1.450(10) . ?
C21 C22 1.442(11) . ?
C23 H23A 0.9500 . ?
C24 C25 1.464(10) . ?
C25 C26 1.396(11) . ?
C26 C27 1.385(10) . ?
C26 H26A 0.9500 . ?
C27 C28 1.464(12) . ?
C28 C29 1.372(12) . ?
C29 C30 1.386(12) . ?
C29 H29A 0.9500 . ?
C30 C31 1.388(13) . ?
C30 H30A 0.9500 . ?
C31 C32 1.370(15) . ?
C31 H31A 0.9500 . ?
C32 H32A 0.9500 . ?
O1S N1S 1.263(8) . ?
O2S N1S 1.230(12) . ?
O1SA N1SA 1.283(9) . ?
O2SA N1SA 1.280(10) . ?
O3SA N1SA 1.218(9) . ?
O1SB N1SB 1.230(9) . ?
O2SB N1SB 1.262(9) . ?
O3SB N1SB 1.216(9) . ?
O1SS C1SS 1.249(18) . ?
N1SS C1SS 1.32(2) . ?
N1SS C3SS 1.41(2) . ?
N1SS C2SS 1.58(2) . ?
C1SS H1SA 0.9500 . ?
C2SS H2SA 0.9800 . ?
C2SS H2SB 0.9800 . ?
C2SS H2SC 0.9800 . ?
C3SS H3SA 0.9800 . ?
C3SS H3SB 0.9800 . ?
C3SS H3SC 0.9800 . ?
