#------------------------------------------------------------------------------
#$Date: 2021-04-05 18:10:34 +0300 (Mon, 05 Apr 2021) $
#$Revision: 263808 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/04/7060408.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_7060408
loop_
_publ_author_name
'Bag, Riya'
'Sikdar, Yeasin'
'Saha, Pinaki'
'Ghosh, Prasanta'
'Drew, Michael G. B.'
'Tang, Jinkui'
'Goswami, Sanchita'
_publ_section_title
;
 Enhancement of the coordinating flexibility in a Schiff--Mannich combo
 ligand: forced generation of a new NiII--Ophenoxo--LnIII--Oalkoxo--LnIII
 array (Ln = Gd, Tb, Dy and Ho)
;
_journal_issue                   11
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              5258
_journal_page_last               5265
_journal_paper_doi               10.1039/D0NJ05812B
_journal_volume                  45
_journal_year                    2021
_chemical_formula_sum            'C30 H39 Gd2 N9 Ni O18'
_chemical_formula_weight         1186.91
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2021-02-03 deposited with the CCDC.	2021-02-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 109.147(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.8995(7)
_cell_length_b                   18.7091(10)
_cell_length_c                   18.0277(10)
_cell_measurement_reflns_used    59314
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.353
_cell_measurement_theta_min      2.484
_cell_volume                     4110.1(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker AXS D8 QUEST ECO'
_diffrn_measurement_method       'Phi and omega scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0381
_diffrn_reflns_av_unetI/netI     0.0226
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            59308
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.353
_diffrn_reflns_theta_min         2.484
_exptl_absorpt_coefficient_mu    3.727
_exptl_absorpt_correction_T_max  0.401
_exptl_absorpt_correction_T_min  0.295
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.918
_exptl_crystal_description       block
_exptl_crystal_F_000             2328
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.510
_refine_diff_density_min         -0.939
_refine_diff_density_rms         0.123
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.176
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     571
_refine_ls_number_reflns         8394
_refine_ls_number_restraints     51
_refine_ls_restrained_S_all      1.180
_refine_ls_R_factor_all          0.0475
_refine_ls_R_factor_gt           0.0372
_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)+(0.0151P)²+20.2155P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0757
_refine_ls_wR_factor_ref         0.0834
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7190
_reflns_number_total             8394
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0nj05812b2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7060408--7060412.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7060408
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Ni1 Ni 0.56728(5) 0.53515(3) 0.11863(4) 0.03231(14) Uani 1 1 d . . . . .
Gd1 Gd 0.64483(2) 0.45608(2) 0.29067(2) 0.02993(7) Uani 1 1 d D . . . .
Gd2 Gd 0.68484(2) 0.63336(2) 0.38832(2) 0.03386(7) Uani 1 1 d . . . . .
O1 O 0.6983(3) 0.49098(19) 0.1792(2) 0.0337(8) Uani 1 1 d . . . . .
O2 O 0.7733(3) 0.53709(18) 0.3588(2) 0.0359(8) Uani 1 1 d . . . . .
O3 O 0.6478(3) 0.3264(2) 0.2628(3) 0.0527(11) Uani 1 1 d D . . . .
O4 O 0.4959(3) 0.46675(18) 0.1631(2) 0.0341(8) Uani 1 1 d . . . . .
O5 O 0.5565(3) 0.55167(18) 0.3225(2) 0.0345(8) Uani 1 1 d . . . . .
O5A O 0.6552(5) 0.6670(3) 0.2478(3) 0.0732(14) Uani 1 1 d . . . . .
O5B O 0.7651(7) 0.7362(3) 0.2112(4) 0.116(3) Uani 1 1 d . . . . .
O5C O 0.7994(5) 0.7081(3) 0.3334(4) 0.0847(17) Uani 1 1 d . . . . .
O6 O 0.6859(3) 0.4206(2) 0.4278(2) 0.0430(9) Uani 1 1 d D . . . .
O6A O 0.8713(3) 0.6556(2) 0.4867(3) 0.0526(10) Uani 1 1 d . . . . .
O6B O 0.9118(4) 0.7483(3) 0.5622(4) 0.0891(19) Uani 1 1 d . . . . .
O6C O 0.7476(3) 0.7341(2) 0.4820(3) 0.0581(12) Uani 1 1 d . . . . .
O7A O 0.5294(4) 0.7259(2) 0.3367(3) 0.0620(12) Uani 1 1 d . . . . .
O7B O 0.3963(4) 0.7411(3) 0.3825(3) 0.0835(17) Uani 1 1 d . . . . .
O7C O 0.5271(3) 0.6666(2) 0.4368(2) 0.0483(10) Uani 1 1 d . . . . .
O8A O 0.8122(5) 0.4906(3) 0.5708(5) 0.109(2) Uani 1 1 d . . . . .
O8B O 0.6936(4) 0.5626(3) 0.5019(2) 0.0667(14) Uani 1 1 d . . . . .
O8C O 0.7986(5) 0.5935(3) 0.6173(3) 0.0821(17) Uani 1 1 d . . . . .
N1 N 0.8373(4) 0.4010(2) 0.3242(3) 0.0373(10) Uani 1 1 d . . . . .
N2 N 0.6356(4) 0.6086(2) 0.0841(3) 0.0423(11) Uani 1 1 d D . . . .
N3 N 0.4744(4) 0.4120(2) 0.3197(3) 0.0371(10) Uani 1 1 d . . . . .
N4 N 0.4400(4) 0.5730(3) 0.0499(3) 0.0544(13) Uani 1 1 d D . . . .
N5 N 0.7411(7) 0.7048(3) 0.2631(4) 0.0709(19) Uani 1 1 d . . . . .
N6 N 0.8457(4) 0.7141(3) 0.5115(3) 0.0528(13) Uani 1 1 d . . . . .
N7 N 0.4815(4) 0.7120(3) 0.3859(3) 0.0450(11) Uani 1 1 d . . . . .
N8 N 0.7701(4) 0.5502(3) 0.5652(3) 0.0428(11) Uani 1 1 d . . . . .
C1 C 0.8012(4) 0.5107(3) 0.1822(3) 0.0352(11) Uani 1 1 d . . . . .
C2 C 0.8896(4) 0.4654(3) 0.2202(3) 0.0376(12) Uani 1 1 d . . . . .
C3 C 0.9967(5) 0.4866(3) 0.2269(3) 0.0455(13) Uani 1 1 d . . . . .
H3A H 1.054724 0.456320 0.252193 0.055 Uiso 1 1 calc R U . . .
C4 C 1.0193(5) 0.5509(3) 0.1974(4) 0.0476(14) Uani 1 1 d . . . . .
C5 C 0.9319(5) 0.5936(3) 0.1584(3) 0.0434(13) Uani 1 1 d . . . . .
H5A H 0.944812 0.636953 0.137719 0.052 Uiso 1 1 calc R U . . .
C6 C 0.8229(4) 0.5734(3) 0.1488(3) 0.0369(11) Uani 1 1 d . . . . .
C7 C 1.1367(5) 0.5732(4) 0.2089(5) 0.0633(18) Uani 1 1 d . . . . .
H7A H 1.167701 0.541790 0.179674 0.095 Uiso 1 1 calc R U . . .
H7B H 1.179089 0.570536 0.263665 0.095 Uiso 1 1 calc R U . . .
H7C H 1.137469 0.621337 0.190724 0.095 Uiso 1 1 calc R U . . .
C8 C 0.8722(5) 0.3950(3) 0.2540(3) 0.0440(13) Uani 1 1 d . . . . .
H8A H 0.817022 0.368310 0.213858 0.053 Uiso 1 1 calc R U . . .
H8B H 0.940040 0.367926 0.267820 0.053 Uiso 1 1 calc R U . . .
C9 C 0.9128(4) 0.4446(3) 0.3877(3) 0.0430(13) Uani 1 1 d . . . . .
H9A H 0.987327 0.436828 0.388209 0.052 Uiso 1 1 calc R U . . .
H9B H 0.908406 0.428438 0.437715 0.052 Uiso 1 1 calc R U . . .
C10 C 0.8882(4) 0.5243(3) 0.3795(3) 0.0409(12) Uani 1 1 d . . . . .
H10A H 0.926305 0.548019 0.428727 0.049 Uiso 1 1 calc R U . . .
H10B H 0.914824 0.544047 0.339388 0.049 Uiso 1 1 calc R U . . .
C11 C 0.8306(5) 0.3271(3) 0.3545(4) 0.0507(15) Uani 1 1 d . . . . .
H11A H 0.812783 0.330081 0.402624 0.061 Uiso 1 1 calc R U . . .
H11B H 0.901572 0.303943 0.366559 0.061 Uiso 1 1 calc R U . . .
C12 C 0.7453(5) 0.2827(3) 0.2956(4) 0.0554(16) Uani 1 1 d D . . . .
H12A H 0.772744 0.266988 0.254187 0.067 Uiso 1 1 calc R U . . .
H12B H 0.727890 0.240761 0.320850 0.067 Uiso 1 1 calc R U . . .
C13 C 0.7387(5) 0.6205(3) 0.1018(3) 0.0421(13) Uani 1 1 d . . . . .
H13 H 0.760515 0.662284 0.083043 0.051 Uiso 1 1 calc R U . . .
C14 C 0.3862(4) 0.4540(3) 0.1388(3) 0.0347(11) Uani 1 1 d . . . . .
C15 C 0.3400(5) 0.4064(3) 0.1796(3) 0.0406(12) Uani 1 1 d . . . . .
C16 C 0.2286(5) 0.3894(3) 0.1493(4) 0.0486(14) Uani 1 1 d . . . . .
H16 H 0.200077 0.357302 0.177002 0.058 Uiso 1 1 calc R U . . .
C17 C 0.1579(5) 0.4180(3) 0.0796(4) 0.0493(14) Uani 1 1 d . . . . .
C18 C 0.2008(5) 0.4684(4) 0.0438(3) 0.0506(15) Uani 1 1 d . . . . .
H18 H 0.155088 0.490672 -0.001129 0.061 Uiso 1 1 calc R U . . .
C19 C 0.3130(4) 0.4880(3) 0.0727(3) 0.0397(12) Uani 1 1 d . . . . .
C20 C 0.0390(5) 0.3946(5) 0.0491(5) 0.071(2) Uani 1 1 d . . . . .
H20A H 0.003045 0.417396 -0.000410 0.107 Uiso 1 1 calc R U . . .
H20B H 0.003205 0.407903 0.086027 0.107 Uiso 1 1 calc R U . . .
H20C H 0.035486 0.343662 0.042212 0.107 Uiso 1 1 calc R U . . .
C21 C 0.4036(5) 0.3674(3) 0.2542(4) 0.0459(13) Uani 1 1 d . . . . .
H21A H 0.351599 0.342032 0.272981 0.055 Uiso 1 1 calc R U . . .
H21B H 0.449650 0.331911 0.241122 0.055 Uiso 1 1 calc R U . . .
C22 C 0.4151(5) 0.4746(3) 0.3374(3) 0.0425(13) Uani 1 1 d . . . . .
H22A H 0.434284 0.479402 0.393840 0.051 Uiso 1 1 calc R U . . .
H22B H 0.336750 0.465902 0.316025 0.051 Uiso 1 1 calc R U . . .
C23 C 0.4417(4) 0.5442(3) 0.3036(3) 0.0376(12) Uani 1 1 d . . . . .
H23A H 0.407154 0.544344 0.247029 0.045 Uiso 1 1 calc R U . . .
H23B H 0.412797 0.584239 0.324944 0.045 Uiso 1 1 calc R U . . .
C24 C 0.5111(5) 0.3631(3) 0.3888(4) 0.0516(15) Uani 1 1 d . . . . .
H24A H 0.537650 0.318993 0.373136 0.062 Uiso 1 1 calc R U . . .
H24B H 0.448724 0.351471 0.405252 0.062 Uiso 1 1 calc R U . . .
C25 C 0.6011(5) 0.3949(4) 0.4578(4) 0.0549(17) Uani 1 1 d D . . . .
C26 C 0.3449(5) 0.5464(4) 0.0338(4) 0.0564(17) Uani 1 1 d . . . . .
H26 H 0.289948 0.567029 -0.007795 0.068 Uiso 1 1 calc R U . . .
C27 C 0.5575(7) 0.6669(5) 0.0458(6) 0.046(3) Uani 0.668(17) 1 d D U P A 1
H27A H 0.588683 0.697957 0.015511 0.056 Uiso 0.668(17) 1 calc R U P A 1
H27B H 0.539118 0.695413 0.084709 0.056 Uiso 0.668(17) 1 calc R U P A 1
C28 C 0.4580(7) 0.6290(5) -0.0067(5) 0.046(3) Uani 0.668(17) 1 d D U P A 1
H28A H 0.472304 0.606881 -0.051032 0.055 Uiso 0.668(17) 1 calc R U P A 1
H28B H 0.395787 0.661042 -0.025655 0.055 Uiso 0.668(17) 1 calc R U P A 1
C27A C 0.5608(13) 0.6504(13) 0.0176(12) 0.045(5) Uani 0.332(17) 1 d D . P A 2
H27C H 0.549368 0.626307 -0.032097 0.054 Uiso 0.332(17) 1 calc R U P A 2
H27D H 0.589891 0.697865 0.015043 0.054 Uiso 0.332(17) 1 calc R U P A 2
C28A C 0.4569(15) 0.6541(11) 0.0369(17) 0.057(5) Uani 0.332(17) 1 d D . P A 2
H28C H 0.396892 0.673556 -0.006152 0.069 Uiso 0.332(17) 1 calc R U P A 2
H28D H 0.465787 0.681811 0.084071 0.069 Uiso 0.332(17) 1 calc R U P A 2
N1S N 0.1976(10) 0.7867(7) 0.4725(9) 0.165(5) Uani 1 1 d . U . . .
C1S C 0.0828(11) 0.6879(7) 0.3921(9) 0.146(5) Uani 1 1 d . U . . .
H1SA H 0.040297 0.670881 0.423293 0.219 Uiso 1 1 calc R U . . .
H1SB H 0.128901 0.650122 0.384837 0.219 Uiso 1 1 calc R U . . .
H1SC H 0.034419 0.703333 0.341840 0.219 Uiso 1 1 calc R U . . .
C2S C 0.1477(11) 0.7451(7) 0.4301(8) 0.115(4) Uani 1 1 d . U . . .
H3 H 0.602(4) 0.3027(19) 0.226(4) 0.173 Uiso 1 1 d D U . . .
H6 H 0.735(4) 0.439(3) 0.4674(9) 0.173 Uiso 1 1 d D 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'
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'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N4 Ni1 N2 84.6(2) . . ?
N4 Ni1 O1 173.7(2) . . ?
N2 Ni1 O1 94.91(18) . . ?
N4 Ni1 O4 95.42(19) . . ?
N2 Ni1 O4 173.59(19) . . ?
O1 Ni1 O4 85.78(15) . . ?
O2 Gd1 O5 71.34(12) . . ?
O2 Gd1 O1 85.05(12) . . ?
O5 Gd1 O1 107.34(12) . . ?
O2 Gd1 O6 75.97(13) . . ?
O5 Gd1 O6 85.35(13) . . ?
O1 Gd1 O6 152.56(12) . . ?
O2 Gd1 O4 130.66(12) . . ?
O5 Gd1 O4 82.62(12) . . ?
O1 Gd1 O4 63.38(11) . . ?
O6 Gd1 O4 143.78(12) . . ?
O2 Gd1 O3 134.53(13) . . ?
O5 Gd1 O3 148.85(14) . . ?
O1 Gd1 O3 93.90(14) . . ?
O6 Gd1 O3 85.81(14) . . ?
O4 Gd1 O3 87.11(12) . . ?
O2 Gd1 N3 128.62(13) . . ?
O5 Gd1 N3 70.67(13) . . ?
O1 Gd1 N3 139.08(13) . . ?
O6 Gd1 N3 67.73(13) . . ?
O4 Gd1 N3 76.05(13) . . ?
O3 Gd1 N3 78.33(15) . . ?
O2 Gd1 N1 70.46(13) . . ?
O5 Gd1 N1 140.82(13) . . ?
O1 Gd1 N1 77.69(13) . . ?
O6 Gd1 N1 77.38(14) . . ?
O4 Gd1 N1 130.27(13) . . ?
O3 Gd1 N1 64.99(14) . . ?
N3 Gd1 N1 130.64(14) . . ?
O5 Gd2 O2 71.54(12) . . ?
O5 Gd2 O8B 84.11(14) . . ?
O2 Gd2 O8B 82.90(16) . . ?
O5 Gd2 O5C 126.88(18) . . ?
O2 Gd2 O5C 86.74(17) . . ?
O8B Gd2 O5C 141.8(2) . . ?
O5 Gd2 O6C 151.90(13) . . ?
O2 Gd2 O6C 132.86(13) . . ?
O8B Gd2 O6C 85.72(17) . . ?
O5C Gd2 O6C 74.80(18) . . ?
O5 Gd2 O6A 147.44(13) . . ?
O2 Gd2 O6A 81.92(13) . . ?
O8B Gd2 O6A 73.99(15) . . ?
O5C Gd2 O6A 68.15(19) . . ?
O6C Gd2 O6A 51.00(13) . . ?
O5 Gd2 O5A 78.40(17) . . ?
O2 Gd2 O5A 83.41(15) . . ?
O8B Gd2 O5A 160.49(19) . . ?
O5C Gd2 O5A 50.7(2) . . ?
O6C Gd2 O5A 113.79(18) . . ?
O6A Gd2 O5A 117.61(18) . . ?
O5 Gd2 O7C 79.41(13) . . ?
O2 Gd2 O7C 142.15(13) . . ?
O8B Gd2 O7C 70.25(16) . . ?
O5C Gd2 O7C 130.71(18) . . ?
O6C Gd2 O7C 72.50(14) . . ?
O6A Gd2 O7C 113.97(13) . . ?
O5A Gd2 O7C 114.29(16) . . ?
O5 Gd2 O7A 85.21(14) . . ?
O2 Gd2 O7A 146.39(14) . . ?
O8B Gd2 O7A 119.32(16) . . ?
O5C Gd2 O7A 88.37(19) . . ?
O6C Gd2 O7A 77.12(15) . . ?
O6A Gd2 O7A 126.45(15) . . ?
O5A Gd2 O7A 68.03(16) . . ?
O7C Gd2 O7A 49.07(14) . . ?
C1 O1 Ni1 125.7(3) . . ?
C1 O1 Gd1 125.5(3) . . ?
Ni1 O1 Gd1 98.90(14) . . ?
C10 O2 Gd1 122.5(3) . . ?
C10 O2 Gd2 128.9(3) . . ?
Gd1 O2 Gd2 108.59(14) . . ?
C12 O3 Gd1 122.5(3) . . ?
C12 O3 H3 108.4(17) . . ?
Gd1 O3 H3 127.6(18) . . ?
C14 O4 Ni1 125.5(3) . . ?
C14 O4 Gd1 134.0(3) . . ?
Ni1 O4 Gd1 96.35(14) . . ?
C23 O5 Gd2 135.8(3) . . ?
C23 O5 Gd1 115.5(3) . . ?
Gd2 O5 Gd1 108.50(13) . . ?
N5 O5A Gd2 95.0(4) . . ?
N5 O5C Gd2 98.0(4) . . ?
C25 O6 Gd1 121.8(3) . . ?
C25 O6 H6 105.6(18) . . ?
Gd1 O6 H6 126(2) . . ?
N6 O6A Gd2 95.3(3) . . ?
N6 O6C Gd2 96.9(3) . . ?
N7 O7A Gd2 96.3(3) . . ?
N7 O7C Gd2 98.7(3) . . ?
N8 O8B Gd2 132.4(4) . . ?
C9 N1 C8 113.3(4) . . ?
C9 N1 C11 109.2(4) . . ?
C8 N1 C11 108.1(4) . . ?
C9 N1 Gd1 107.5(3) . . ?
C8 N1 Gd1 111.8(3) . . ?
C11 N1 Gd1 106.8(3) . . ?
C13 N2 C27A 117.0(8) . . ?
C13 N2 C27 118.4(6) . . ?
C13 N2 Ni1 128.1(4) . . ?
C27A N2 Ni1 114.0(8) . . ?
C27 N2 Ni1 112.0(5) . . ?
C22 N3 C21 112.7(4) . . ?
C22 N3 C24 110.4(5) . . ?
C21 N3 C24 105.3(4) . . ?
C22 N3 Gd1 109.1(3) . . ?
C21 N3 Gd1 111.3(3) . . ?
C24 N3 Gd1 108.0(3) . . ?
C26 N4 C28 117.6(5) . . ?
C26 N4 C28A 121.4(8) . . ?
C26 N4 Ni1 125.8(4) . . ?
C28 N4 Ni1 114.4(4) . . ?
C28A N4 Ni1 109.7(9) . . ?
O5B N5 O5C 122.2(8) . . ?
O5B N5 O5A 121.5(8) . . ?
O5C N5 O5A 116.3(6) . . ?
O6B N6 O6C 121.6(5) . . ?
O6B N6 O6A 121.6(5) . . ?
O6C N6 O6A 116.7(5) . . ?
O7B N7 O7C 123.0(6) . . ?
O7B N7 O7A 121.1(6) . . ?
O7C N7 O7A 115.9(5) . . ?
O8C N8 O8A 122.1(6) . . ?
O8C N8 O8B 122.1(6) . . ?
O8A N8 O8B 115.8(6) . . ?
O1 C1 C6 123.0(5) . . ?
O1 C1 C2 118.8(5) . . ?
C6 C1 C2 118.3(5) . . ?
C3 C2 C1 119.4(5) . . ?
C3 C2 C8 119.2(5) . . ?
C1 C2 C8 121.5(5) . . ?
C4 C3 C2 122.5(5) . . ?
C4 C3 H3A 118.7 . . ?
C2 C3 H3A 118.7 . . ?
C5 C4 C3 117.5(5) . . ?
C5 C4 C7 121.7(6) . . ?
C3 C4 C7 120.8(6) . . ?
C4 C5 C6 121.7(5) . . ?
C4 C5 H5A 119.2 . . ?
C6 C5 H5A 119.2 . . ?
C1 C6 C5 120.5(5) . . ?
C1 C6 C13 123.6(5) . . ?
C5 C6 C13 115.9(5) . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N1 C8 C2 114.1(4) . . ?
N1 C8 H8A 108.7 . . ?
C2 C8 H8A 108.7 . . ?
N1 C8 H8B 108.7 . . ?
C2 C8 H8B 108.7 . . ?
H8A C8 H8B 107.6 . . ?
N1 C9 C10 113.7(4) . . ?
N1 C9 H9A 108.8 . . ?
C10 C9 H9A 108.8 . . ?
N1 C9 H9B 108.8 . . ?
C10 C9 H9B 108.8 . . ?
H9A C9 H9B 107.7 . . ?
O2 C10 C9 110.9(4) . . ?
O2 C10 H10A 109.5 . . ?
C9 C10 H10A 109.5 . . ?
O2 C10 H10B 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 108.1 . . ?
N1 C11 C12 111.6(5) . . ?
N1 C11 H11A 109.3 . . ?
C12 C11 H11A 109.3 . . ?
N1 C11 H11B 109.3 . . ?
C12 C11 H11B 109.3 . . ?
H11A C11 H11B 108.0 . . ?
O3 C12 C11 108.2(5) . . ?
O3 C12 H12A 110.1 . . ?
C11 C12 H12A 110.1 . . ?
O3 C12 H12B 110.1 . . ?
C11 C12 H12B 110.1 . . ?
H12A C12 H12B 108.4 . . ?
N2 C13 C6 124.1(5) . . ?
N2 C13 H13 118.0 . . ?
C6 C13 H13 118.0 . . ?
O4 C14 C15 121.2(5) . . ?
O4 C14 C19 122.2(5) . . ?
C15 C14 C19 116.6(5) . . ?
C16 C15 C14 119.9(5) . . ?
C16 C15 C21 115.2(5) . . ?
C14 C15 C21 124.8(5) . . ?
C17 C16 C15 123.3(6) . . ?
C17 C16 H16 118.3 . . ?
C15 C16 H16 118.3 . . ?
C18 C17 C16 116.5(5) . . ?
C18 C17 C20 123.3(6) . . ?
C16 C17 C20 120.1(6) . . ?
C17 C18 C19 122.1(6) . . ?
C17 C18 H18 119.0 . . ?
C19 C18 H18 119.0 . . ?
C14 C19 C18 121.1(5) . . ?
C14 C19 C26 122.7(5) . . ?
C18 C19 C26 116.2(5) . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N3 C21 C15 116.6(4) . . ?
N3 C21 H21A 108.1 . . ?
C15 C21 H21A 108.1 . . ?
N3 C21 H21B 108.1 . . ?
C15 C21 H21B 108.1 . . ?
H21A C21 H21B 107.3 . . ?
N3 C22 C23 112.9(4) . . ?
N3 C22 H22A 109.0 . . ?
C23 C22 H22A 109.0 . . ?
N3 C22 H22B 109.0 . . ?
C23 C22 H22B 109.0 . . ?
H22A C22 H22B 107.8 . . ?
O5 C23 C22 110.1(4) . . ?
O5 C23 H23A 109.6 . . ?
C22 C23 H23A 109.6 . . ?
O5 C23 H23B 109.6 . . ?
C22 C23 H23B 109.6 . . ?
H23A C23 H23B 108.2 . . ?
N3 C24 C25 113.1(5) . . ?
N3 C24 H24A 109.0 . . ?
C25 C24 H24A 109.0 . . ?
N3 C24 H24B 109.0 . . ?
C25 C24 H24B 109.0 . . ?
H24A C24 H24B 107.8 . . ?
O6 C25 C24 106.9(5) . . ?
N4 C26 C19 127.0(6) . . ?
N4 C26 H26 116.5 . . ?
C19 C26 H26 116.5 . . ?
N2 C27 C28 104.7(7) . . ?
N2 C27 H27A 110.8 . . ?
C28 C27 H27A 110.8 . . ?
N2 C27 H27B 110.8 . . ?
C28 C27 H27B 110.8 . . ?
H27A C27 H27B 108.9 . . ?
C27 C28 N4 100.9(7) . . ?
C27 C28 H28A 111.6 . . ?
N4 C28 H28A 111.6 . . ?
C27 C28 H28B 111.6 . . ?
N4 C28 H28B 111.6 . . ?
H28A C28 H28B 109.4 . . ?
N2 C27A C28A 103.3(13) . . ?
N2 C27A H27C 111.1 . . ?
C28A C27A H27C 111.1 . . ?
N2 C27A H27D 111.1 . . ?
C28A C27A H27D 111.1 . . ?
H27C C27A H27D 109.1 . . ?
C27A C28A N4 99.9(15) . . ?
C27A C28A H28C 111.8 . . ?
N4 C28A H28C 111.8 . . ?
C27A C28A H28D 111.8 . . ?
N4 C28A H28D 111.8 . . ?
H28C C28A H28D 109.5 . . ?
C2S C1S H1SA 109.5 . . ?
C2S C1S H1SB 109.5 . . ?
H1SA C1S H1SB 109.5 . . ?
C2S C1S H1SC 109.5 . . ?
H1SA C1S H1SC 109.5 . . ?
H1SB C1S H1SC 109.5 . . ?
N1S C2S C1S 167.8(17) . . ?
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
Ni1 N4 1.844(5) . ?
Ni1 N2 1.848(5) . ?
Ni1 O1 1.876(3) . ?
Ni1 O4 1.901(3) . ?
Gd1 O2 2.284(3) . ?
Gd1 O5 2.293(3) . ?
Gd1 O1 2.418(3) . ?
Gd1 O6 2.445(4) . ?
Gd1 O4 2.474(3) . ?
Gd1 O3 2.481(4) . ?
Gd1 N3 2.558(4) . ?
Gd1 N1 2.570(4) . ?
Gd2 O5 2.280(3) . ?
Gd2 O2 2.286(3) . ?
Gd2 O8B 2.410(4) . ?
Gd2 O5C 2.465(5) . ?
Gd2 O6C 2.482(4) . ?
Gd2 O6A 2.511(4) . ?
Gd2 O5A 2.515(5) . ?
Gd2 O7C 2.542(4) . ?
Gd2 O7A 2.581(5) . ?
O1 C1 1.361(6) . ?
O2 C10 1.426(6) . ?
O3 C12 1.453(7) . ?
O3 H3 0.853(10) . ?
O4 C14 1.359(6) . ?
O5 C23 1.414(6) . ?
O5A N5 1.266(8) . ?
O5B N5 1.227(7) . ?
O5C N5 1.245(9) . ?
O6 C25 1.452(7) . ?
O6 H6 0.859(10) . ?
O6A N6 1.266(6) . ?
O6B N6 1.209(7) . ?
O6C N6 1.259(6) . ?
O7A N7 1.264(6) . ?
O7B N7 1.211(6) . ?
O7C N7 1.246(6) . ?
O8A N8 1.230(7) . ?
O8B N8 1.261(6) . ?
O8C N8 1.202(7) . ?
N1 C9 1.482(7) . ?
N1 C8 1.481(7) . ?
N1 C11 1.500(7) . ?
N2 C13 1.281(7) . ?
N2 C27A 1.491(14) . ?
N2 C27 1.493(9) . ?
N3 C22 1.489(7) . ?
N3 C21 1.489(7) . ?
N3 C24 1.491(7) . ?
N4 C26 1.266(8) . ?
N4 C28 1.532(10) . ?
N4 C28A 1.560(19) . ?
C1 C6 1.389(7) . ?
C1 C2 1.406(7) . ?
C2 C3 1.404(8) . ?
C2 C8 1.498(8) . ?
C3 C4 1.384(8) . ?
C3 H3A 0.9300 . ?
C4 C5 1.373(8) . ?
C4 C7 1.517(8) . ?
C5 C6 1.411(8) . ?
C5 H5A 0.9300 . ?
C6 C13 1.440(7) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.520(8) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.504(9) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 H13 0.9300 . ?
C14 C15 1.404(8) . ?
C14 C19 1.406(7) . ?
C15 C16 1.397(8) . ?
C15 C21 1.513(8) . ?
C16 C17 1.394(9) . ?
C16 H16 0.9300 . ?
C17 C18 1.359(9) . ?
C17 C20 1.514(8) . ?
C18 C19 1.416(8) . ?
C18 H18 0.9300 . ?
C19 C26 1.431(8) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 C23 1.524(7) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 C25 1.517(9) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C26 H26 0.9300 . ?
C27 C28 1.499(10) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C27A C28A 1.494(17) . ?
C27A H27C 0.9700 . ?
C27A H27D 0.9700 . ?
C28A H28C 0.9700 . ?
C28A H28D 0.9700 . ?
N1S C2S 1.133(15) . ?
C1S C2S 1.392(16) . ?
C1S H1SA 0.9600 . ?
C1S H1SB 0.9600 . ?
C1S H1SC 0.9600 . ?
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
N2 Ni1 O1 C1 -5.7(4) . . . . ?
O4 Ni1 O1 C1 -179.3(4) . . . . ?
N2 Ni1 O1 Gd1 141.05(18) . . . . ?
O4 Ni1 O1 Gd1 -32.55(14) . . . . ?
N4 Ni1 N2 C13 -175.5(6) . . . . ?
O1 Ni1 N2 C13 -1.8(5) . . . . ?
N4 Ni1 N2 C27A -6.8(11) . . . . ?
O1 Ni1 N2 C27A 166.9(11) . . . . ?
N4 Ni1 N2 C27 18.7(6) . . . . ?
O1 Ni1 N2 C27 -167.6(6) . . . . ?
N2 Ni1 N4 C26 174.7(7) . . . . ?
O4 Ni1 N4 C26 -11.8(6) . . . . ?
N2 Ni1 N4 C28 11.7(6) . . . . ?
O4 Ni1 N4 C28 -174.8(6) . . . . ?
N2 Ni1 N4 C28A -25.4(10) . . . . ?
O4 Ni1 N4 C28A 148.2(10) . . . . ?
Gd2 O5C N5 O5B 178.8(6) . . . . ?
Gd2 O5C N5 O5A -1.4(7) . . . . ?
Gd2 O5A N5 O5B -178.8(6) . . . . ?
Gd2 O5A N5 O5C 1.4(6) . . . . ?
Gd2 O6C N6 O6B 179.5(6) . . . . ?
Gd2 O6C N6 O6A -1.9(6) . . . . ?
Gd2 O6A N6 O6B -179.6(6) . . . . ?
Gd2 O6A N6 O6C 1.9(6) . . . . ?
Gd2 O7C N7 O7B 176.1(5) . . . . ?
Gd2 O7C N7 O7A -3.4(5) . . . . ?
Gd2 O7A N7 O7B -176.1(5) . . . . ?
Gd2 O7A N7 O7C 3.3(5) . . . . ?
Gd2 O8B N8 O8C 76.4(8) . . . . ?
Gd2 O8B N8 O8A -105.0(7) . . . . ?
Ni1 O1 C1 C6 9.8(7) . . . . ?
Gd1 O1 C1 C6 -128.5(4) . . . . ?
Ni1 O1 C1 C2 -169.8(3) . . . . ?
Gd1 O1 C1 C2 51.9(6) . . . . ?
O1 C1 C2 C3 -177.1(5) . . . . ?
C6 C1 C2 C3 3.4(8) . . . . ?
O1 C1 C2 C8 2.8(7) . . . . ?
C6 C1 C2 C8 -176.7(5) . . . . ?
C1 C2 C3 C4 0.0(8) . . . . ?
C8 C2 C3 C4 -179.9(5) . . . . ?
C2 C3 C4 C5 -1.8(9) . . . . ?
C2 C3 C4 C7 177.4(6) . . . . ?
C3 C4 C5 C6 0.3(9) . . . . ?
C7 C4 C5 C6 -178.9(6) . . . . ?
O1 C1 C6 C5 175.6(5) . . . . ?
C2 C1 C6 C5 -4.9(8) . . . . ?
O1 C1 C6 C13 -5.9(8) . . . . ?
C2 C1 C6 C13 173.6(5) . . . . ?
C4 C5 C6 C1 3.1(9) . . . . ?
C4 C5 C6 C13 -175.5(5) . . . . ?
C9 N1 C8 C2 -55.1(6) . . . . ?
C11 N1 C8 C2 -176.2(5) . . . . ?
Gd1 N1 C8 C2 66.5(5) . . . . ?
C3 C2 C8 N1 110.0(6) . . . . ?
C1 C2 C8 N1 -69.9(7) . . . . ?
C8 N1 C9 C10 86.2(6) . . . . ?
C11 N1 C9 C10 -153.2(5) . . . . ?
Gd1 N1 C9 C10 -37.8(5) . . . . ?
Gd1 O2 C10 C9 -27.6(6) . . . . ?
Gd2 O2 C10 C9 150.0(4) . . . . ?
N1 C9 C10 O2 44.0(6) . . . . ?
C9 N1 C11 C12 173.4(5) . . . . ?
C8 N1 C11 C12 -62.9(6) . . . . ?
Gd1 N1 C11 C12 57.5(6) . . . . ?
Gd1 O3 C12 C11 7.9(7) . . . . ?
N1 C11 C12 O3 -43.9(7) . . . . ?
C27A N2 C13 C6 -163.0(13) . . . . ?
C27 N2 C13 C6 170.5(7) . . . . ?
Ni1 N2 C13 C6 5.5(9) . . . . ?
C1 C6 C13 N2 -2.0(9) . . . . ?
C5 C6 C13 N2 176.5(6) . . . . ?
Ni1 O4 C14 C15 -174.7(4) . . . . ?
Gd1 O4 C14 C15 -23.5(7) . . . . ?
Ni1 O4 C14 C19 4.6(7) . . . . ?
Gd1 O4 C14 C19 155.7(4) . . . . ?
O4 C14 C15 C16 -174.1(5) . . . . ?
C19 C14 C15 C16 6.6(8) . . . . ?
O4 C14 C15 C21 2.5(8) . . . . ?
C19 C14 C15 C21 -176.8(5) . . . . ?
C14 C15 C16 C17 -0.7(9) . . . . ?
C21 C15 C16 C17 -177.6(6) . . . . ?
C15 C16 C17 C18 -4.5(9) . . . . ?
C15 C16 C17 C20 177.6(6) . . . . ?
C16 C17 C18 C19 3.7(9) . . . . ?
C20 C17 C18 C19 -178.5(6) . . . . ?
O4 C14 C19 C18 173.3(5) . . . . ?
C15 C14 C19 C18 -7.4(8) . . . . ?
O4 C14 C19 C26 -10.4(8) . . . . ?
C15 C14 C19 C26 168.9(5) . . . . ?
C17 C18 C19 C14 2.3(9) . . . . ?
C17 C18 C19 C26 -174.3(6) . . . . ?
C22 N3 C21 C15 50.2(6) . . . . ?
C24 N3 C21 C15 170.5(5) . . . . ?
Gd1 N3 C21 C15 -72.7(5) . . . . ?
C16 C15 C21 N3 -131.1(5) . . . . ?
C14 C15 C21 N3 52.1(8) . . . . ?
C21 N3 C22 C23 -101.7(5) . . . . ?
C24 N3 C22 C23 141.0(5) . . . . ?
Gd1 N3 C22 C23 22.4(5) . . . . ?
Gd2 O5 C23 C22 -121.2(4) . . . . ?
Gd1 O5 C23 C22 52.2(5) . . . . ?
N3 C22 C23 O5 -48.3(6) . . . . ?
C22 N3 C24 C25 -68.8(6) . . . . ?
C21 N3 C24 C25 169.4(5) . . . . ?
Gd1 N3 C24 C25 50.4(6) . . . . ?
Gd1 O6 C25 C24 26.1(7) . . . . ?
N3 C24 C25 O6 -50.8(7) . . . . ?
C28 N4 C26 C19 172.1(7) . . . . ?
C28A N4 C26 C19 -148.2(14) . . . . ?
Ni1 N4 C26 C19 9.6(11) . . . . ?
C14 C19 C26 N4 3.2(11) . . . . ?
C18 C19 C26 N4 179.6(7) . . . . ?
C13 N2 C27 C28 148.1(8) . . . . ?
Ni1 N2 C27 C28 -44.6(10) . . . . ?
N2 C27 C28 N4 48.6(11) . . . . ?
C26 N4 C28 C27 158.1(8) . . . . ?
Ni1 N4 C28 C27 -37.5(10) . . . . ?
C13 N2 C27A C28A -152.2(16) . . . . ?
Ni1 N2 C27A C28A 38(2) . . . . ?
N2 C27A C28A N4 -52(2) . . . . ?
C26 N4 C28A C27A -148.3(14) . . . . ?
Ni1 N4 C28A C27A 51(2) . . . . ?
