# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2021

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 2042015'
loop_
_audit_author_name
_audit_author_address
'YEASIN SIKDAR'
;University of Calcutta
India
;
_audit_update_record             
;
2021-02-03 deposited with the CCDC.	2021-02-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H39 Gd2 N9 Ni O18'
_chemical_formula_weight         1186.91

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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'

_cell_length_a                   12.8995(7)
_cell_length_b                   18.7091(10)
_cell_length_c                   18.0277(10)
_cell_angle_alpha                90
_cell_angle_beta                 109.147(2)
_cell_angle_gamma                90
_cell_volume                     4110.1(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    59314
_cell_measurement_theta_min      2.484
_cell_measurement_theta_max      26.353

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.918
_exptl_crystal_F_000             2328
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_exptl_absorpt_coefficient_mu    3.727

_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.295
_exptl_absorpt_correction_T_max  0.401
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker AXS D8 QUEST ECO'
_diffrn_measurement_method       'Phi and omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            59308
_diffrn_reflns_av_unetI/netI     0.0226
_diffrn_reflns_av_R_equivalents  0.0381
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.484
_diffrn_reflns_theta_max         26.353
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             8394
_reflns_number_gt                7190
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0151P)²+20.2155P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8394
_refine_ls_number_parameters     571
_refine_ls_number_restraints     51
_refine_ls_R_factor_all          0.0475
_refine_ls_R_factor_gt           0.0372
_refine_ls_wR_factor_ref         0.0834
_refine_ls_wR_factor_gt          0.0757
_refine_ls_goodness_of_fit_ref   1.176
_refine_ls_restrained_S_all      1.180
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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 . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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_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_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) . . . . ?

_refine_diff_density_max         1.510
_refine_diff_density_min         -0.939
_refine_diff_density_rms         0.123



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_a3
_database_code_depnum_ccdc_archive 'CCDC 2042019'
loop_
_audit_author_name
_audit_author_address
'Michael G. B. Drew'
;University of Reading
United Kingdom
;
_audit_update_record             
;
2021-02-03 deposited with the CCDC.	2021-02-11 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT201_a3                  
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......          3 Report
RESPONSE: The hydrogen atom connected to the given site, disordered over two position,so H was refined isotropically
;
# Added during the CSD deposition process: Wednesday 03 February 2021 05:14 AM
# end Validation Reply Form


_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H42 Cl2 N4 Ni O14'
_chemical_formula_weight         788.26

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'
Cl Cl 0.1484 0.1585 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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, -z'

_cell_length_a                   11.4638(7)
_cell_length_b                   12.0205(8)
_cell_length_c                   14.4633(9)
_cell_angle_alpha                82.674(2)
_cell_angle_beta                 68.567(2)
_cell_angle_gamma                76.004(2)
_cell_volume                     1798.5(2)
_cell_measurement_temperature    296(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    20941
_cell_measurement_theta_min      1.514
_cell_measurement_theta_max      24.997

_exptl_crystal_description       Block
_exptl_crystal_colour            Orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.456
_exptl_crystal_F_000             824
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.17
_exptl_absorpt_coefficient_mu    0.757
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.798
_exptl_absorpt_correction_T_max  0.894
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker Apex II'
_diffrn_measurement_method       'phi and omega scan'
_diffrn_detector_area_resol_mean ?

_diffrn_reflns_number            20941
_diffrn_reflns_av_unetI/netI     0.0244
_diffrn_reflns_av_R_equivalents  0.0233
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.514
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_full        24.997
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             6335
_reflns_number_gt                5231
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1987P)²+0.6309P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6310
_refine_ls_number_parameters     451
_refine_ls_number_restraints     76
_refine_ls_R_factor_all          0.0902
_refine_ls_R_factor_gt           0.0787
_refine_ls_wR_factor_ref         0.2682
_refine_ls_wR_factor_gt          0.2523
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_restrained_S_all      1.129
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

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 0.51789(5) 0.48423(4) 0.36928(4) 0.0499(3) Uani 1 1 d . . . . .
N1 N 0.6258(4) 0.8312(3) 0.1544(3) 0.0626(9) Uani 1 1 d . . . . .
H1N H 0.554277 0.791410 0.180690 0.075 Uiso 1 1 calc R U . . .
N2 N 0.6561(4) 0.3629(3) 0.3368(3) 0.0632(10) Uani 1 1 d . . . . .
N3 N 0.1375(4) 0.8352(4) 0.3246(3) 0.0668(10) Uani 1 1 d . . . . .
H3N H 0.044871 0.841170 0.356711 0.080 Uiso 1 1 calc R U . . .
N4 N 0.4303(4) 0.3794(3) 0.4545(3) 0.0637(10) Uani 1 1 d . . . . .
O1 O 0.6082(3) 0.5932(2) 0.2935(2) 0.0545(7) Uani 1 1 d . . . . .
C10A C 0.6438(9) 0.8551(11) -0.0291(6) 0.152(4) Uani 0.359(8) 1 d D . P A 1
H10A H 0.551308 0.864670 -0.001041 0.182 Uiso 0.359(8) 1 calc R U P A 1
H10B H 0.663763 0.930659 -0.047233 0.182 Uiso 0.359(8) 1 calc R U P A 1
O2A O 0.6904(15) 0.7919(13) -0.1118(11) 0.120(2) Uiso 0.359(8) 1 d D U P A 1
H2A H 0.630604 0.783991 -0.126835 0.144 Uiso 0.359(8) 1 calc R U P A 1
C10B C 0.6438(9) 0.8551(11) -0.0291(6) 0.152(4) Uani 0.641(8) 1 d D . P A 2
H10C H 0.644348 0.936311 -0.034792 0.182 Uiso 0.641(8) 1 calc R U P A 2
H10D H 0.694109 0.822947 -0.093530 0.182 Uiso 0.641(8) 1 calc R U P A 2
O2B O 0.5205(9) 0.8409(8) -0.0015(7) 0.120(2) Uiso 0.641(8) 1 d D U P A 2
H2B H 0.521255 0.773972 -0.008024 0.144 Uiso 0.641(8) 1 calc R U P A 2
C12A C 0.5213(7) 1.0044(5) 0.2607(6) 0.0964(19) Uani 0.618(17) 1 d D . P B 1
H12A H 0.472102 1.082021 0.258641 0.116 Uiso 0.618(17) 1 calc R U P B 1
H12B H 0.593317 1.007797 0.279557 0.116 Uiso 0.618(17) 1 calc R U P B 1
O3A O 0.4395(9) 0.9343(9) 0.3371(8) 0.0991(19) Uiso 0.618(17) 1 d D U P B 1
H3A H 0.380566 0.976616 0.377090 0.149 Uiso 0.618(17) 1 calc R U P B 1
C12B C 0.5213(7) 1.0044(5) 0.2607(6) 0.0964(19) Uani 0.382(17) 1 d D . P B 2
H12C H 0.581301 0.975677 0.295594 0.116 Uiso 0.382(17) 1 calc R U P B 2
H12D H 0.503012 1.087607 0.257653 0.116 Uiso 0.382(17) 1 calc R U P B 2
O3B O 0.4147(14) 0.9641(15) 0.3030(14) 0.0991(19) Uiso 0.382(17) 1 d D U P B 2
H3B H 0.354931 1.016326 0.329589 0.149 Uiso 0.382(17) 1 calc R U P B 2
O4 O 0.3741(3) 0.6023(2) 0.3919(2) 0.0541(7) Uani 1 1 d . . . . .
O5 O 0.4120(3) 0.7319(3) 0.2147(3) 0.0726(9) Uani 1 1 d . . . . .
H5O H 0.418172 0.675265 0.252109 0.109 Uiso 1 1 calc R U . . .
C25A C 0.0733(11) 0.9983(9) 0.2180(8) 0.140(3) Uani 0.661(11) 1 d D U P C 1
H25A H -0.013825 0.988015 0.252534 0.168 Uiso 0.661(11) 1 calc R U P C 1
H25B H 0.107060 0.961478 0.154831 0.168 Uiso 0.661(11) 1 calc R U P C 1
O6A O 0.0769(13) 1.1215(11) 0.2027(10) 0.182(4) Uiso 0.661(11) 1 d D U P C 1
H6A H 0.111243 1.137783 0.238437 0.274 Uiso 0.661(11) 1 calc R U P C 1
C25B C 0.0733(11) 0.9983(9) 0.2180(8) 0.140(3) Uani 0.339(11) 1 d D U P C 2
H25C H -0.011767 0.982015 0.249537 0.168 Uiso 0.339(11) 1 calc R U P C 2
H25D H 0.065662 1.080633 0.207363 0.168 Uiso 0.339(11) 1 calc R U P C 2
O6B O 0.138(2) 0.943(2) 0.1282(16) 0.182(4) Uiso 0.339(11) 1 d D U P C 2
H6B H 0.113154 0.978991 0.084676 0.274 Uiso 0.339(11) 1 calc R U P C 2
C1 C 0.7327(4) 0.5760(4) 0.2417(3) 0.0509(9) Uani 1 1 d . . . . .
C2 C 0.7881(4) 0.6709(4) 0.1986(3) 0.0569(10) Uani 1 1 d . . . . .
C3 C 0.9181(4) 0.6547(4) 0.1430(3) 0.0621(11) Uani 1 1 d . . . . .
H3 H 0.952531 0.719084 0.116266 0.075 Uiso 1 1 calc R U . . .
C4 C 0.9995(4) 0.5468(5) 0.1251(3) 0.0660(12) Uani 1 1 d . . . . .
C5 C 0.9453(5) 0.4549(5) 0.1692(4) 0.0641(12) Uani 1 1 d . . . . .
H5 H 0.997184 0.381642 0.160066 0.077 Uiso 1 1 calc R U . . .
C6 C 0.8136(4) 0.4662(4) 0.2281(3) 0.0568(10) Uani 1 1 d . . . . .
C7 C 1.1390(5) 0.5337(6) 0.0619(4) 0.0870(17) Uani 1 1 d . . . . .
H7A H 1.187483 0.465203 0.083298 0.131 Uiso 1 1 calc R U . . .
H7B H 1.169306 0.598970 0.068445 0.131 Uiso 1 1 calc R U . . .
H7C H 1.149081 0.528393 -0.006386 0.131 Uiso 1 1 calc R U . . .
C8 C 0.7105(5) 0.7911(4) 0.2164(3) 0.0591(10) Uani 1 1 d . . . . .
H8A H 0.768481 0.842827 0.202755 0.071 Uiso 1 1 calc R U . . .
H8B H 0.657079 0.796004 0.286102 0.071 Uiso 1 1 calc R U . . .
C9 C 0.7011(7) 0.7973(7) 0.0456(5) 0.102(2) Uani 1 1 d . . . . .
C11 C 0.5705(7) 0.9581(5) 0.1603(5) 0.0931(18) Uani 1 1 d . . . . .
H11A H 0.636148 0.998080 0.117319 0.112 Uiso 1 1 calc R U . B 1
H11B H 0.500935 0.975574 0.134195 0.112 Uiso 1 1 calc R U . B 1
C13 C 0.7711(5) 0.3656(4) 0.2763(4) 0.0649(12) Uani 1 1 d . . . . .
H13 H 0.830353 0.296264 0.263467 0.078 Uiso 1 1 calc R U . . .
C14 C 0.2572(4) 0.6012(4) 0.4565(3) 0.0521(9) Uani 1 1 d . . . . .
C15 C 0.1624(4) 0.7031(4) 0.4687(3) 0.0565(10) Uani 1 1 d . . . . .
C16 C 0.0391(5) 0.7038(5) 0.5388(3) 0.0654(12) Uani 1 1 d . . . . .
H16 H -0.022090 0.772098 0.547830 0.079 Uiso 1 1 calc R U . . .
C17 C 0.0049(5) 0.6062(5) 0.5954(3) 0.0700(13) Uani 1 1 d . . . . .
C18 C 0.0965(5) 0.5077(5) 0.5819(3) 0.0652(12) Uani 1 1 d . . . . .
H18 H 0.074995 0.441161 0.617638 0.078 Uiso 1 1 calc R U . . .
C19 C 0.2227(5) 0.5034(4) 0.5156(3) 0.0578(10) Uani 1 1 d . . . . .
C20 C -0.1305(5) 0.6134(7) 0.6695(4) 0.0884(17) Uani 1 1 d . . . . .
H20A H -0.130851 0.552377 0.719292 0.133 Uiso 1 1 calc R U . . .
H20B H -0.186242 0.606648 0.635509 0.133 Uiso 1 1 calc R U . . .
H20C H -0.160096 0.685922 0.700607 0.133 Uiso 1 1 calc R U . . .
C21 C 0.1902(5) 0.8115(4) 0.4098(4) 0.0629(11) Uani 1 1 d . . . . .
H21A H 0.282234 0.805839 0.382796 0.075 Uiso 1 1 calc R U . . .
H21B H 0.152620 0.875347 0.453526 0.075 Uiso 1 1 calc R U . . .
C22 C 0.1809(5) 0.7400(5) 0.2559(4) 0.0768(14) Uani 1 1 d . . . . .
H22A H 0.119376 0.747694 0.222748 0.092 Uiso 1 1 calc R U . . .
H22B H 0.180231 0.668149 0.294953 0.092 Uiso 1 1 calc R U . . .
C23 C 0.3134(6) 0.7333(6) 0.1772(4) 0.0841(16) Uani 1 1 d . . . . .
H23A H 0.335474 0.664444 0.140672 0.101 Uiso 1 1 calc R U . . .
H23B H 0.310085 0.798573 0.130541 0.101 Uiso 1 1 calc R U . . .
C24 C 0.1521(7) 0.9514(6) 0.2770(7) 0.108(2) Uani 1 1 d . . . . .
H24B H 0.132312 1.003796 0.325713 0.129 Uiso 1 1 d . U . . .
H24A H 0.243814 0.943626 0.235085 0.129 Uiso 1 1 d . U . . .
C26 C 0.3120(5) 0.3972(4) 0.5096(4) 0.0659(12) Uani 1 1 d . . . . .
H26 H 0.281964 0.335586 0.548989 0.079 Uiso 1 1 calc R U . . .
C27 C 0.6254(7) 0.2493(5) 0.3753(6) 0.100(2) Uani 1 1 d . . . . .
H27A H 0.605296 0.215041 0.327231 0.119 Uiso 1 1 calc R U . . .
H27B H 0.697706 0.198039 0.388464 0.119 Uiso 1 1 calc R U . . .
C28 C 0.5165(7) 0.2689(5) 0.4654(6) 0.097(2) Uani 1 1 d . . . . .
H28A H 0.544753 0.270970 0.520653 0.116 Uiso 1 1 calc R U . . .
H28B H 0.470986 0.206945 0.479145 0.116 Uiso 1 1 calc R U . . .
Cl1 Cl 0.21792(12) 0.09070(11) 0.55165(12) 0.0817(4) Uani 1 1 d D . . . .
O11 O 0.1464(4) 0.1798(4) 0.6175(3) 0.0917(12) Uani 1 1 d D . . . .
O12 O 0.1314(5) 0.0314(5) 0.5438(5) 0.142(2) Uani 1 1 d D . . . .
O13 O 0.3197(6) 0.0254(6) 0.5726(7) 0.167(3) Uani 1 1 d D . . . .
O14 O 0.2719(6) 0.1468(6) 0.4534(4) 0.140(2) Uani 1 1 d D . . . .
Cl2 Cl 0.1550(4) 0.8669(3) 0.9283(3) 0.1113(12) Uani 0.563(4) 1 d D . P . .
O21 O 0.0625(10) 0.8181(9) 0.9241(8) 0.139(4) Uiso 0.563(4) 1 d D . P . .
O22 O 0.1250(12) 0.9828(9) 0.9132(9) 0.154(4) Uiso 0.563(4) 1 d D . P . .
O23 O 0.1864(16) 0.8377(14) 1.0077(11) 0.222(8) Uiso 0.563(4) 1 d D . P . .
O24 O 0.2632(14) 0.8282(15) 0.8457(12) 0.271(11) Uiso 0.563(4) 1 d D . P . .
Cl3 Cl 0.4986(5) 0.6149(5) -0.1275(3) 0.1216(18) Uani 0.437(4) 1 d D . P . .
O31 O 0.5484(13) 0.6110(12) -0.0595(9) 0.128(4) Uiso 0.437(4) 1 d D . P . .
O32 O 0.413(2) 0.550(2) -0.1032(17) 0.285(15) Uiso 0.437(4) 1 d D . P . .
O33 O 0.594(2) 0.573(3) -0.2118(14) 0.337(19) Uiso 0.437(4) 1 d D . P . .
O34 O 0.450(3) 0.7217(16) -0.148(2) 0.34(2) Uiso 0.437(4) 1 d D . P . .
H9A H 0.718486 0.716550 0.051115 0.402 Uiso 1 1 d . U . . .
H9B H 0.780396 0.821618 0.032574 0.402 Uiso 1 1 d . U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 N2 1.836(4) . ?
Ni1 N4 1.851(4) . ?
Ni1 O4 1.852(3) . ?
Ni1 O1 1.857(3) . ?
N1 C11 1.504(6) . ?
N1 C8 1.510(6) . ?
N1 C9 1.545(8) . ?
N1 H1N 0.9800 . ?
N2 C13 1.295(7) . ?
N2 C27 1.481(7) . ?
N3 C22 1.482(7) . ?
N3 C24 1.496(7) . ?
N3 C21 1.527(6) . ?
N3 H3N 0.9800 . ?
N4 C26 1.277(7) . ?
N4 C28 1.481(7) . ?
O1 C1 1.325(5) . ?
C10A O2A 1.364(13) . ?
C10A C9 1.480(10) . ?
C10A H10A 0.9700 . ?
C10A H10B 0.9700 . ?
O2A H2A 0.8200 . ?
C10B O2B 1.368(11) . ?
C10B C9 1.480(10) . ?
C10B H10C 0.9700 . ?
C10B H10D 0.9700 . ?
O2B H2B 0.8200 . ?
C12A C11 1.480(10) . ?
C12A O3A 1.483(11) . ?
C12A H12A 0.9700 . ?
C12A H12B 0.9700 . ?
O3A H3A 0.8200 . ?
C12B O3B 1.330(12) . ?
C12B C11 1.480(10) . ?
C12B H12C 0.9700 . ?
C12B H12D 0.9700 . ?
O3B H3B 0.8200 . ?
O4 C14 1.327(5) . ?
O5 C23 1.417(6) . ?
O5 H5O 0.8200 . ?
C25A C24 1.434(12) . ?
C25A O6A 1.478(12) . ?
C25A H25A 0.9700 . ?
C25A H25B 0.9700 . ?
O6A H6A 0.8200 . ?
C25B O6B 1.400(16) . ?
C25B C24 1.434(12) . ?
C25B H25C 0.9700 . ?
C25B H25D 0.9700 . ?
O6B H6B 0.8200 . ?
C1 C2 1.405(6) . ?
C1 C6 1.407(6) . ?
C2 C3 1.389(7) . ?
C2 C8 1.500(6) . ?
C3 C4 1.394(7) . ?
C3 H3 0.9300 . ?
C4 C5 1.370(8) . ?
C4 C7 1.504(7) . ?
C5 C6 1.419(7) . ?
C5 H5 0.9300 . ?
C6 C13 1.417(7) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 H9A 0.942(8) . ?
C9 H9B 0.967(9) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C13 H13 0.9300 . ?
C14 C15 1.408(6) . ?
C14 C19 1.411(6) . ?
C15 C16 1.406(7) . ?
C15 C21 1.498(7) . ?
C16 C17 1.395(8) . ?
C16 H16 0.9300 . ?
C17 C18 1.360(8) . ?
C17 C20 1.520(7) . ?
C18 C19 1.407(7) . ?
C18 H18 0.9300 . ?
C19 C26 1.420(7) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 C23 1.520(8) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 H24B 0.934(10) . ?
C24 H24A 0.991(7) . ?
C26 H26 0.9300 . ?
C27 C28 1.436(10) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
Cl1 O13 1.350(5) . ?
Cl1 O12 1.396(5) . ?
Cl1 O11 1.411(4) . ?
Cl1 O14 1.473(5) . ?
Cl2 O23 1.308(12) . ?
Cl2 O21 1.353(10) . ?
Cl2 O22 1.361(11) . ?
Cl2 O24 1.400(13) . ?
Cl3 O31 1.297(11) . ?
Cl3 O34 1.312(16) . ?
Cl3 O32 1.318(16) . ?
Cl3 O33 1.361(17) . ?

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
N2 Ni1 N4 85.43(18) . . ?
N2 Ni1 O4 174.15(15) . . ?
N4 Ni1 O4 94.40(16) . . ?
N2 Ni1 O1 95.13(16) . . ?
N4 Ni1 O1 174.87(15) . . ?
O4 Ni1 O1 85.56(13) . . ?
C11 N1 C8 112.0(4) . . ?
C11 N1 C9 111.2(5) . . ?
C8 N1 C9 110.0(4) . . ?
C11 N1 H1N 107.8 . . ?
C8 N1 H1N 107.8 . . ?
C9 N1 H1N 107.8 . . ?
C13 N2 C27 117.9(4) . . ?
C13 N2 Ni1 126.9(3) . . ?
C27 N2 Ni1 114.7(4) . . ?
C22 N3 C24 116.0(5) . . ?
C22 N3 C21 114.5(4) . . ?
C24 N3 C21 110.1(5) . . ?
C22 N3 H3N 105.0 . . ?
C24 N3 H3N 105.0 . . ?
C21 N3 H3N 105.0 . . ?
C26 N4 C28 119.6(4) . . ?
C26 N4 Ni1 127.4(3) . . ?
C28 N4 Ni1 112.5(4) . . ?
C1 O1 Ni1 126.9(3) . . ?
O2A C10A C9 110.2(11) . . ?
O2A C10A H10A 109.6 . . ?
C9 C10A H10A 109.6 . . ?
O2A C10A H10B 109.6 . . ?
C9 C10A H10B 109.6 . . ?
H10A C10A H10B 108.1 . . ?
C10A O2A H2A 109.5 . . ?
O2B C10B C9 109.8(9) . . ?
O2B C10B H10C 109.7 . . ?
C9 C10B H10C 109.7 . . ?
O2B C10B H10D 109.7 . . ?
C9 C10B H10D 109.7 . . ?
H10C C10B H10D 108.2 . . ?
C10B O2B H2B 109.5 . . ?
C11 C12A O3A 112.8(6) . . ?
C11 C12A H12A 109.0 . . ?
O3A C12A H12A 109.0 . . ?
C11 C12A H12B 109.0 . . ?
O3A C12A H12B 109.0 . . ?
H12A C12A H12B 107.8 . . ?
C12A O3A H3A 109.5 . . ?
O3B C12B C11 101.4(9) . . ?
O3B C12B H12C 111.5 . . ?
C11 C12B H12C 111.5 . . ?
O3B C12B H12D 111.5 . . ?
C11 C12B H12D 111.5 . . ?
H12C C12B H12D 109.3 . . ?
C12B O3B H3B 109.5 . . ?
C14 O4 Ni1 127.2(3) . . ?
C23 O5 H5O 109.5 . . ?
C24 C25A O6A 105.0(10) . . ?
C24 C25A H25A 110.7 . . ?
O6A C25A H25A 110.7 . . ?
C24 C25A H25B 110.7 . . ?
O6A C25A H25B 110.7 . . ?
H25A C25A H25B 108.8 . . ?
C25A O6A H6A 109.5 . . ?
O6B C25B C24 103.8(14) . . ?
O6B C25B H25C 111.0 . . ?
C24 C25B H25C 111.0 . . ?
O6B C25B H25D 111.0 . . ?
C24 C25B H25D 111.0 . . ?
H25C C25B H25D 109.0 . . ?
C25B O6B H6B 109.5 . . ?
O1 C1 C2 119.2(4) . . ?
O1 C1 C6 123.0(4) . . ?
C2 C1 C6 117.8(4) . . ?
C3 C2 C1 120.1(4) . . ?
C3 C2 C8 118.8(4) . . ?
C1 C2 C8 120.9(4) . . ?
C2 C3 C4 123.4(5) . . ?
C2 C3 H3 118.3 . . ?
C4 C3 H3 118.3 . . ?
C5 C4 C3 116.1(4) . . ?
C5 C4 C7 122.6(5) . . ?
C3 C4 C7 121.3(5) . . ?
C4 C5 C6 123.0(5) . . ?
C4 C5 H5 118.5 . . ?
C6 C5 H5 118.5 . . ?
C1 C6 C13 122.6(4) . . ?
C1 C6 C5 119.6(5) . . ?
C13 C6 C5 117.7(4) . . ?
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 . . ?
C2 C8 N1 114.5(4) . . ?
C2 C8 H8A 108.6 . . ?
N1 C8 H8A 108.6 . . ?
C2 C8 H8B 108.6 . . ?
N1 C8 H8B 108.6 . . ?
H8A C8 H8B 107.6 . . ?
C10B C9 N1 116.3(6) . . ?
C10A C9 N1 116.3(6) . . ?
C10B C9 H9A 118.3(8) . . ?
C10A C9 H9A 118.3(8) . . ?
N1 C9 H9A 102.7(6) . . ?
C10B C9 H9B 108.5(8) . . ?
C10A C9 H9B 108.5(8) . . ?
N1 C9 H9B 101.7(6) . . ?
H9A C9 H9B 107.8(7) . . ?
C12B C11 N1 115.9(5) . . ?
C12A C11 N1 115.9(5) . . ?
C12A C11 H11A 108.3 . . ?
N1 C11 H11A 108.3 . . ?
C12A C11 H11B 108.3 . . ?
N1 C11 H11B 108.3 . . ?
H11A C11 H11B 107.4 . . ?
N2 C13 C6 125.0(4) . . ?
N2 C13 H13 117.5 . . ?
C6 C13 H13 117.5 . . ?
O4 C14 C15 118.8(4) . . ?
O4 C14 C19 123.4(4) . . ?
C15 C14 C19 117.8(4) . . ?
C16 C15 C14 119.3(4) . . ?
C16 C15 C21 119.1(4) . . ?
C14 C15 C21 121.6(4) . . ?
C17 C16 C15 122.6(5) . . ?
C17 C16 H16 118.7 . . ?
C15 C16 H16 118.7 . . ?
C18 C17 C16 117.6(5) . . ?
C18 C17 C20 122.8(5) . . ?
C16 C17 C20 119.6(5) . . ?
C17 C18 C19 122.1(5) . . ?
C17 C18 H18 119.0 . . ?
C19 C18 H18 119.0 . . ?
C18 C19 C14 120.5(5) . . ?
C18 C19 C26 117.6(4) . . ?
C14 C19 C26 121.9(4) . . ?
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 . . ?
C15 C21 N3 112.3(4) . . ?
C15 C21 H21A 109.1 . . ?
N3 C21 H21A 109.1 . . ?
C15 C21 H21B 109.1 . . ?
N3 C21 H21B 109.1 . . ?
H21A C21 H21B 107.9 . . ?
N3 C22 C23 115.4(5) . . ?
N3 C22 H22A 108.4 . . ?
C23 C22 H22A 108.4 . . ?
N3 C22 H22B 108.4 . . ?
C23 C22 H22B 108.4 . . ?
H22A C22 H22B 107.5 . . ?
O5 C23 C22 114.7(4) . . ?
O5 C23 H23A 108.6 . . ?
C22 C23 H23A 108.6 . . ?
O5 C23 H23B 108.6 . . ?
C22 C23 H23B 108.6 . . ?
H23A C23 H23B 107.6 . . ?
C25B C24 N3 115.3(7) . . ?
C25A C24 N3 115.3(7) . . ?
C25B C24 H24B 106.9(7) . . ?
C25A C24 H24B 106.9(7) . . ?
N3 C24 H24B 109.9(7) . . ?
C25B C24 H24A 109.9(8) . . ?
C25A C24 H24A 109.9(8) . . ?
N3 C24 H24A 106.1(5) . . ?
H24B C24 H24A 108.6(8) . . ?
N4 C26 C19 125.4(4) . . ?
N4 C26 H26 117.3 . . ?
C19 C26 H26 117.3 . . ?
C28 C27 N2 106.5(5) . . ?
C28 C27 H27A 110.4 . . ?
N2 C27 H27A 110.4 . . ?
C28 C27 H27B 110.4 . . ?
N2 C27 H27B 110.4 . . ?
H27A C27 H27B 108.6 . . ?
C27 C28 N4 109.3(5) . . ?
C27 C28 H28A 109.8 . . ?
N4 C28 H28A 109.8 . . ?
C27 C28 H28B 109.8 . . ?
N4 C28 H28B 109.8 . . ?
H28A C28 H28B 108.3 . . ?
O13 Cl1 O12 115.7(4) . . ?
O13 Cl1 O11 114.5(4) . . ?
O12 Cl1 O11 107.4(3) . . ?
O13 Cl1 O14 105.5(4) . . ?
O12 Cl1 O14 106.8(4) . . ?
O11 Cl1 O14 106.3(3) . . ?
O23 Cl2 O21 114.8(8) . . ?
O23 Cl2 O22 112.2(8) . . ?
O21 Cl2 O22 110.7(7) . . ?
O23 Cl2 O24 107.7(9) . . ?
O21 Cl2 O24 105.3(8) . . ?
O22 Cl2 O24 105.4(9) . . ?
O31 Cl3 O34 110.0(12) . . ?
O31 Cl3 O32 112.3(8) . . ?
O34 Cl3 O32 112.0(12) . . ?
O31 Cl3 O33 108.0(11) . . ?
O34 Cl3 O33 107.4(11) . . ?
O32 Cl3 O33 107.0(12) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1N O5 0.98 1.82 2.788(6) 170.7 .
N3 H3N Cl1 0.98 2.77 3.731(4) 167.3 2_566
N3 H3N O11 0.98 2.16 3.096(6) 159.6 2_566
N3 H3N O12 0.98 2.33 3.131(7) 138.0 2_566
O2A H2A Cl3 0.82 2.81 3.487(17) 140.6 .
O2B H2B Cl3 0.82 2.85 3.563(11) 146.6 .
O2B H2B O31 0.82 2.10 2.901(17) 166.6 .
C12A H12B O13 0.97 2.62 3.456(10) 144.2 2_666
O3A H3A Cl1 0.82 2.82 3.610(9) 163.2 1_565
O3A H3A O13 0.82 2.76 3.389(14) 135.2 1_565
O3A H3A O14 0.82 2.30 3.067(11) 155.7 1_565
C12B H12C O13 0.97 2.55 3.456(10) 155.8 2_666
O3B H3B O14 0.82 2.31 3.019(16) 145.5 1_565
O5 H5O O1 0.82 2.42 2.952(4) 123.7 .
O5 H5O O4 0.82 2.03 2.771(4) 149.8 .
C25A H25B O23 0.97 2.51 3.473(19) 170.8 1_554
O6B H6B Cl2 0.82 2.61 3.07(2) 116.4 1_554
O6B H6B O22 0.82 2.43 3.14(3) 145.6 1_554
O6B H6B O22 0.82 2.65 3.19(3) 124.8 2_576
C8 H8B O3A 0.97 2.55 3.143(10) 119.6 .
C21 H21A O3A 0.97 2.51 3.301(10) 139.0 .
C21 H21A O3B 0.97 2.61 3.321(14) 130.3 .
C21 H21A O5 0.97 2.49 3.100(6) 121.0 .
C21 H21B O12 0.97 2.34 3.270(7) 161.5 1_565
C23 H23B O2B 0.97 2.59 3.184(11) 119.7 .
C23 H23B O6B 0.97 2.29 3.00(3) 129.0 .
C23 H23B O23 0.97 2.59 3.263(14) 126.8 1_554
C24 H24A O3B 0.991(7) 2.562(19) 3.209(19) 122.7(6) .
C26 H26 O11 0.93 2.59 3.473(6) 158.7 .
C27 H27A O24 0.97 2.45 3.149(18) 128.8 2_666
C28 H28A O4 0.97 2.61 3.446(9) 144.2 2_666

_refine_diff_density_max         1.129
_refine_diff_density_min         -0.593
_refine_diff_density_rms         0.113



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2
_database_code_depnum_ccdc_archive 'CCDC 2042016'
loop_
_audit_author_name
_audit_author_address
'YEASIN SIKDAR'
;University of Calcutta
India
;
_audit_update_record             
;
2021-02-03 deposited with the CCDC.	2021-02-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H39 N9 Ni O18 Tb2'
_chemical_formula_weight         1190.25

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'
Tb Tb -0.1723 4.1537 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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'

_cell_length_a                   12.8433(12)
_cell_length_b                   18.6429(17)
_cell_length_c                   17.9984(16)
_cell_angle_alpha                90
_cell_angle_beta                 108.867(4)
_cell_angle_gamma                90
_cell_volume                     4077.9(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    297(2)
_cell_measurement_reflns_used    53741
_cell_measurement_theta_min      2.436
_cell_measurement_theta_max      26.094

_exptl_crystal_description       Block
_exptl_crystal_colour            Orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'

_exptl_crystal_density_diffrn    1.939
_exptl_crystal_F_000             2336
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.22
_exptl_absorpt_coefficient_mu    3.973
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.290
_exptl_absorpt_correction_T_max  0.385
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      297(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker AXS D8 QUEST ECO'
_diffrn_measurement_method       'Phi and omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            53740
_diffrn_reflns_av_unetI/netI     0.0365
_diffrn_reflns_av_R_equivalents  0.0645
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.778
_diffrn_reflns_theta_max         26.094
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             8086
_reflns_number_gt                6525
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX 3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0698P)²+87.3056P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8003
_refine_ls_number_parameters     569
_refine_ls_number_restraints     34
_refine_ls_R_factor_all          0.0856
_refine_ls_R_factor_gt           0.0686
_refine_ls_wR_factor_ref         0.1781
_refine_ls_wR_factor_gt          0.1618
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000

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 0.56866(10) 0.53508(7) 0.11990(7) 0.0328(3) Uani 1 1 d . . . . .
Tb1 Tb 0.64571(4) 0.45624(3) 0.29132(3) 0.02992(15) Uani 1 1 d D . . . .
Tb2 Tb 0.68641(4) 0.63294(3) 0.38840(3) 0.03380(16) Uani 1 1 d . . . . .
O1 O 0.6999(6) 0.4907(4) 0.1807(4) 0.0350(15) Uani 1 1 d . . . . .
O2 O 0.7736(6) 0.5372(4) 0.3586(4) 0.0354(16) Uani 1 1 d . . . . .
O3 O 0.6477(7) 0.3264(5) 0.2611(5) 0.055(2) Uani 1 1 d D . . . .
O4 O 0.4972(6) 0.4664(4) 0.1642(4) 0.0356(16) Uani 1 1 d . . . . .
O5 O 0.5590(5) 0.5516(4) 0.3234(4) 0.0330(15) Uani 1 1 d . . . . .
O5A O 0.6587(10) 0.6670(6) 0.2488(6) 0.073(3) Uani 1 1 d . . . . .
O5B O 0.7677(15) 0.7355(6) 0.2124(8) 0.111(6) Uani 1 1 d . . . . .
O5C O 0.8007(10) 0.7088(6) 0.3343(7) 0.081(3) Uani 1 1 d . . . . .
O6 O 0.6859(6) 0.4214(4) 0.4273(4) 0.0416(17) Uani 1 1 d D . . . .
O6A O 0.8720(7) 0.6553(5) 0.4863(5) 0.051(2) Uani 1 1 d . . . . .
O6B O 0.9120(9) 0.7482(6) 0.5605(7) 0.083(3) Uani 1 1 d . . . . .
O6C O 0.7482(7) 0.7328(5) 0.4818(5) 0.058(2) Uani 1 1 d . . . . .
O7A O 0.5329(8) 0.7262(5) 0.3374(6) 0.062(2) Uani 1 1 d . . . . .
O7B O 0.4000(9) 0.7422(7) 0.3829(7) 0.086(4) Uani 1 1 d . . . . .
O7C O 0.5287(6) 0.6664(5) 0.4365(5) 0.0461(19) Uani 1 1 d . . . . .
O8A O 0.8128(10) 0.4917(7) 0.5729(9) 0.108(5) Uani 1 1 d . . . . .
O8B O 0.6945(7) 0.5622(6) 0.5008(5) 0.063(3) Uani 1 1 d . . . . .
O8C O 0.7981(9) 0.5937(7) 0.6165(6) 0.077(3) Uani 1 1 d . . . . .
N1 N 0.8364(7) 0.4000(5) 0.3243(5) 0.039(2) Uani 1 1 d . . . . .
N2 N 0.6368(8) 0.6088(5) 0.0846(6) 0.043(2) Uani 1 1 d D . . . .
N3 N 0.4760(7) 0.4119(5) 0.3208(5) 0.0372(19) Uani 1 1 d . . . . .
N4 N 0.4419(9) 0.5726(6) 0.0503(7) 0.059(3) Uani 1 1 d D . . . .
N5 N 0.7445(13) 0.7041(6) 0.2643(8) 0.066(3) Uani 1 1 d . . . . .
N6 N 0.8470(8) 0.7132(6) 0.5120(6) 0.052(3) Uani 1 1 d . . . . .
N7 N 0.4845(8) 0.7121(5) 0.3869(6) 0.044(2) Uani 1 1 d . . . . .
N8 N 0.7692(7) 0.5514(5) 0.5645(5) 0.0332(19) Uani 1 1 d . . . . .
C1 C 0.8023(9) 0.5110(6) 0.1827(6) 0.037(2) Uani 1 1 d . . . . .
C2 C 0.8911(10) 0.4649(6) 0.2209(6) 0.040(2) Uani 1 1 d . . . . .
C3 C 0.9981(9) 0.4864(7) 0.2272(7) 0.046(3) Uani 1 1 d . . . . .
H3A H 1.056023 0.455752 0.252084 0.055 Uiso 1 1 calc R U . . .
C4 C 1.0222(10) 0.5509(7) 0.1984(7) 0.048(3) Uani 1 1 d . . . . .
C5 C 0.9339(9) 0.5937(6) 0.1593(6) 0.041(2) Uani 1 1 d . . . . .
H5A H 0.946791 0.637172 0.138610 0.050 Uiso 1 1 calc R U . . .
C6 C 0.8255(9) 0.5735(6) 0.1499(6) 0.037(2) Uani 1 1 d . . . . .
C7 C 1.1390(10) 0.5736(8) 0.2102(9) 0.062(4) Uani 1 1 d . . . . .
H7A H 1.177230 0.535578 0.194049 0.093 Uiso 1 1 calc R U . . .
H7B H 1.175252 0.584141 0.264687 0.093 Uiso 1 1 calc R U . . .
H7C H 1.138866 0.615665 0.179371 0.093 Uiso 1 1 calc R U . . .
C8 C 0.8735(10) 0.3942(6) 0.2547(7) 0.043(3) Uani 1 1 d . . . . .
H8A H 0.819139 0.367147 0.214419 0.052 Uiso 1 1 calc R U . . .
H8B H 0.941839 0.367408 0.269222 0.052 Uiso 1 1 calc R U . . .
C9 C 0.9116(9) 0.4426(6) 0.3883(7) 0.045(3) Uani 1 1 d . . . . .
H9A H 0.986567 0.434052 0.389374 0.054 Uiso 1 1 calc R U . . .
H9B H 0.905573 0.426230 0.437879 0.054 Uiso 1 1 calc R U . . .
C10 C 0.8890(8) 0.5240(6) 0.3808(7) 0.043(3) Uani 1 1 d . . . . .
H10A H 0.925990 0.547194 0.430565 0.051 Uiso 1 1 calc R U . . .
H10B H 0.917774 0.543944 0.341629 0.051 Uiso 1 1 calc R U . . .
C11 C 0.8279(10) 0.3264(6) 0.3535(8) 0.050(3) Uani 1 1 d . . . . .
H11A H 0.809714 0.329394 0.401650 0.060 Uiso 1 1 calc R U . . .
H11B H 0.898624 0.302656 0.365405 0.060 Uiso 1 1 calc R U . . .
C12 C 0.7416(10) 0.2821(6) 0.2943(8) 0.052(3) Uani 1 1 d D . . . .
H12A H 0.769764 0.265176 0.253529 0.063 Uiso 1 1 calc R U . . .
H12B H 0.722011 0.240852 0.319787 0.063 Uiso 1 1 calc R U . . .
C13 C 0.7397(10) 0.6209(7) 0.1022(7) 0.044(3) Uani 1 1 d . . . . .
H13 H 0.761436 0.662785 0.083292 0.053 Uiso 1 1 calc R U . . .
C14 C 0.3872(8) 0.4534(6) 0.1409(6) 0.034(2) Uani 1 1 d . . . . .
C15 C 0.3397(9) 0.4064(6) 0.1805(7) 0.040(2) Uani 1 1 d . . . . .
C16 C 0.2296(10) 0.3884(7) 0.1514(7) 0.051(3) Uani 1 1 d . . . . .
H16 H 0.201705 0.355920 0.179371 0.061 Uiso 1 1 calc R U . . .
C17 C 0.1577(10) 0.4174(7) 0.0809(8) 0.049(3) Uani 1 1 d . . . . .
C18 C 0.2015(10) 0.4684(8) 0.0449(7) 0.052(3) Uani 1 1 d . . . . .
H18 H 0.155609 0.491003 0.000290 0.063 Uiso 1 1 calc R U . . .
C19 C 0.3142(9) 0.4881(7) 0.0731(6) 0.040(2) Uani 1 1 d . . . . .
C20 C 0.0384(11) 0.3949(10) 0.0503(10) 0.077(5) Uani 1 1 d . . . . .
H20A H 0.008764 0.406001 -0.004581 0.116 Uiso 1 1 calc R U . . .
H20B H -0.002284 0.420249 0.078386 0.116 Uiso 1 1 calc R U . . .
H20C H 0.033005 0.344259 0.057833 0.116 Uiso 1 1 calc R U . . .
C21 C 0.4028(10) 0.3681(6) 0.2562(7) 0.047(3) Uani 1 1 d . . . . .
H21A H 0.349695 0.344464 0.275837 0.056 Uiso 1 1 calc R U . . .
H21B H 0.447061 0.330948 0.243464 0.056 Uiso 1 1 calc R U . . .
C22 C 0.4151(9) 0.4749(6) 0.3379(6) 0.039(2) Uani 1 1 d . . . . .
H22A H 0.433022 0.479760 0.394346 0.047 Uiso 1 1 calc R U . . .
H22B H 0.336660 0.466141 0.315930 0.047 Uiso 1 1 calc R U . . .
C23 C 0.4431(9) 0.5450(6) 0.3043(7) 0.037(2) Uani 1 1 d . . . . .
H23A H 0.408899 0.545431 0.247676 0.045 Uiso 1 1 calc R U . . .
H23B H 0.414669 0.585385 0.325783 0.045 Uiso 1 1 calc R U . . .
C24 C 0.5111(10) 0.3635(7) 0.3897(7) 0.049(3) Uani 1 1 d . . . . .
H24A H 0.536986 0.318843 0.374300 0.059 Uiso 1 1 calc R U . . .
H24B H 0.447991 0.352689 0.406104 0.059 Uiso 1 1 calc R U . . .
C25 C 0.6020(10) 0.3953(8) 0.4591(7) 0.054(3) Uani 1 1 d D . . . .
C26 C 0.3453(10) 0.5450(8) 0.0340(8) 0.058(3) Uani 1 1 d . . . . .
H26 H 0.290402 0.564792 -0.008262 0.069 Uiso 1 1 calc R U . . .
C27 C 0.5605(12) 0.6673(8) 0.0468(10) 0.042(5) Uani 0.67(3) 1 d D U P A 1
H27A H 0.593650 0.699046 0.018085 0.050 Uiso 0.67(3) 1 calc R U P A 1
H27B H 0.540212 0.695107 0.085574 0.050 Uiso 0.67(3) 1 calc R U P A 1
C28 C 0.4612(11) 0.6295(9) -0.0084(10) 0.043(5) Uani 0.67(3) 1 d D U P A 1
H28A H 0.477619 0.607025 -0.051961 0.052 Uiso 0.67(3) 1 calc R U P A 1
H28B H 0.398919 0.661592 -0.028349 0.052 Uiso 0.67(3) 1 calc R U P A 1
C27A C 0.565(2) 0.651(2) 0.018(2) 0.046(8) Uani 0.33(3) 1 d D . P A 2
H27C H 0.556218 0.626201 -0.031491 0.055 Uiso 0.33(3) 1 calc R U P A 2
H27D H 0.595453 0.697960 0.015984 0.055 Uiso 0.33(3) 1 calc R U P A 2
C28A C 0.458(2) 0.6548(18) 0.035(3) 0.055(8) Uani 0.33(3) 1 d D . P A 2
H28C H 0.398629 0.672819 -0.010206 0.067 Uiso 0.33(3) 1 calc R U P A 2
H28D H 0.463540 0.684136 0.080269 0.067 Uiso 0.33(3) 1 calc R U P A 2
N1S N 0.1974(18) 0.7922(16) 0.467(3) 0.220(18) Uani 1 1 d . . . . .
C1S C 0.085(2) 0.6847(14) 0.3924(19) 0.147(11) Uani 1 1 d . . . . .
H1SA H 0.072396 0.650921 0.428833 0.221 Uiso 1 1 calc R U . . .
H1SB H 0.123918 0.661381 0.361609 0.221 Uiso 1 1 calc R U . . .
H1SC H 0.016053 0.702442 0.358462 0.221 Uiso 1 1 calc R U . . .
C2S C 0.151(2) 0.7440(13) 0.435(2) 0.125(10) Uani 1 1 d . . . . .
H3 H 0.605(6) 0.304(3) 0.221(5) 0.188 Uiso 1 1 d D U . . .
H6 H 0.738(5) 0.438(5) 0.4662(10) 0.188 Uiso 1 1 d D U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 1.841(10) . ?
Ni1 N2 1.849(9) . ?
Ni1 O1 1.879(7) . ?
Ni1 O4 1.895(7) . ?
Ni1 Tb1 3.2686(13) . ?
Tb1 O5 2.269(7) . ?
Tb1 O2 2.271(7) . ?
Tb1 O1 2.399(6) . ?
Tb1 O6 2.421(7) . ?
Tb1 O4 2.467(7) . ?
Tb1 O3 2.482(9) . ?
Tb1 N3 2.542(8) . ?
Tb1 N1 2.552(9) . ?
Tb1 Tb2 3.6861(7) . ?
Tb2 O5 2.260(7) . ?
Tb2 O2 2.261(7) . ?
Tb2 O8B 2.388(9) . ?
Tb2 O5C 2.455(10) . ?
Tb2 O6C 2.461(9) . ?
Tb2 O6A 2.499(8) . ?
Tb2 O5A 2.503(10) . ?
Tb2 O7C 2.525(8) . ?
Tb2 O7A 2.566(10) . ?
O1 C1 1.359(13) . ?
O2 C10 1.426(12) . ?
O3 C12 1.425(14) . ?
O3 H3 0.853(10) . ?
O4 C14 1.360(12) . ?
O5 C23 1.421(12) . ?
O5A N5 1.254(17) . ?
O5B N5 1.220(15) . ?
O5C N5 1.235(17) . ?
O6 C25 1.457(13) . ?
O6 H6 0.855(10) . ?
O6A N6 1.257(13) . ?
O6B N6 1.189(13) . ?
O6C N6 1.262(13) . ?
O7A N7 1.267(13) . ?
O7B N7 1.203(13) . ?
O7C N7 1.231(12) . ?
O8A N8 1.233(14) . ?
O8B N8 1.251(11) . ?
O8C N8 1.188(13) . ?
N1 C9 1.473(14) . ?
N1 C8 1.481(14) . ?
N1 C11 1.487(14) . ?
N2 C13 1.276(15) . ?
N2 C27A 1.47(2) . ?
N2 C27 1.476(15) . ?
N3 C24 1.481(14) . ?
N3 C21 1.481(14) . ?
N3 C22 1.497(14) . ?
N4 C26 1.287(16) . ?
N4 C28 1.57(2) . ?
N4 C28A 1.58(3) . ?
C1 C6 1.382(15) . ?
C1 C2 1.416(15) . ?
C2 C3 1.401(17) . ?
C2 C8 1.498(16) . ?
C3 C4 1.383(17) . ?
C3 H3A 0.9300 . ?
C4 C5 1.379(16) . ?
C4 C7 1.507(17) . ?
C5 C6 1.398(15) . ?
C5 H5A 0.9300 . ?
C6 C13 1.456(15) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.541(16) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.509(18) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 H13 0.9300 . ?
C14 C15 1.389(15) . ?
C14 C19 1.429(14) . ?
C15 C16 1.381(16) . ?
C15 C21 1.519(17) . ?
C16 C17 1.414(18) . ?
C16 H16 0.9300 . ?
C17 C18 1.369(18) . ?
C17 C20 1.510(16) . ?
C18 C19 1.419(16) . ?
C18 H18 0.9300 . ?
C19 C26 1.401(17) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 C23 1.533(15) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 C25 1.527(17) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C26 H26 0.9300 . ?
C27 C28 1.514(12) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C27A C28A 1.51(2) . ?
C27A H27C 0.9700 . ?
C27A H27D 0.9700 . ?
C28A H28C 0.9700 . ?
C28A H28D 0.9700 . ?
N1S C2S 1.13(3) . ?
C1S C2S 1.45(4) . ?
C1S H1SA 0.9600 . ?
C1S H1SB 0.9600 . ?
C1S H1SC 0.9600 . ?

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 84.0(4) . . ?
N4 Ni1 O1 173.2(5) . . ?
N2 Ni1 O1 95.3(4) . . ?
N4 Ni1 O4 95.8(4) . . ?
N2 Ni1 O4 173.9(4) . . ?
O1 Ni1 O4 85.5(3) . . ?
N4 Ni1 Tb1 138.1(3) . . ?
N2 Ni1 Tb1 128.8(3) . . ?
O1 Ni1 Tb1 46.5(2) . . ?
O4 Ni1 Tb1 48.6(2) . . ?
O5 Tb1 O2 70.9(2) . . ?
O5 Tb1 O1 107.4(2) . . ?
O2 Tb1 O1 84.9(3) . . ?
O5 Tb1 O6 85.1(3) . . ?
O2 Tb1 O6 76.0(3) . . ?
O1 Tb1 O6 152.4(2) . . ?
O5 Tb1 O4 83.1(2) . . ?
O2 Tb1 O4 130.7(2) . . ?
O1 Tb1 O4 63.5(2) . . ?
O6 Tb1 O4 143.7(2) . . ?
O5 Tb1 O3 149.3(3) . . ?
O2 Tb1 O3 135.1(3) . . ?
O1 Tb1 O3 93.0(3) . . ?
O6 Tb1 O3 86.9(3) . . ?
O4 Tb1 O3 86.0(3) . . ?
O5 Tb1 N3 71.2(3) . . ?
O2 Tb1 N3 128.8(3) . . ?
O1 Tb1 N3 139.3(3) . . ?
O6 Tb1 N3 67.6(3) . . ?
O4 Tb1 N3 76.1(3) . . ?
O3 Tb1 N3 78.4(3) . . ?
O5 Tb1 N1 140.9(3) . . ?
O2 Tb1 N1 71.0(3) . . ?
O1 Tb1 N1 77.8(3) . . ?
O6 Tb1 N1 77.3(3) . . ?
O4 Tb1 N1 130.0(3) . . ?
O3 Tb1 N1 64.8(3) . . ?
N3 Tb1 N1 129.9(3) . . ?
O5 Tb1 Ni1 82.18(17) . . ?
O2 Tb1 Ni1 98.64(19) . . ?
O1 Tb1 Ni1 34.60(17) . . ?
O6 Tb1 Ni1 167.2(2) . . ?
O4 Tb1 Ni1 35.19(17) . . ?
O3 Tb1 Ni1 104.7(2) . . ?
N3 Tb1 Ni1 108.9(2) . . ?
N1 Tb1 Ni1 112.3(2) . . ?
O5 Tb1 Tb2 35.44(17) . . ?
O2 Tb1 Tb2 35.50(17) . . ?
O1 Tb1 Tb2 96.85(18) . . ?
O6 Tb1 Tb2 79.01(18) . . ?
O4 Tb1 Tb2 108.65(17) . . ?
O3 Tb1 Tb2 164.8(2) . . ?
N3 Tb1 Tb2 101.0(2) . . ?
N1 Tb1 Tb2 106.2(2) . . ?
Ni1 Tb1 Tb2 89.93(3) . . ?
O5 Tb2 O2 71.3(2) . . ?
O5 Tb2 O8B 83.9(3) . . ?
O2 Tb2 O8B 82.9(3) . . ?
O5 Tb2 O5C 127.3(3) . . ?
O2 Tb2 O5C 87.4(4) . . ?
O8B Tb2 O5C 141.8(4) . . ?
O5 Tb2 O6C 151.7(3) . . ?
O2 Tb2 O6C 133.1(3) . . ?
O8B Tb2 O6C 85.6(3) . . ?
O5C Tb2 O6C 74.6(4) . . ?
O5 Tb2 O6A 147.4(3) . . ?
O2 Tb2 O6A 82.3(3) . . ?
O8B Tb2 O6A 74.0(3) . . ?
O5C Tb2 O6A 68.1(4) . . ?
O6C Tb2 O6A 50.9(3) . . ?
O5 Tb2 O5A 78.8(3) . . ?
O2 Tb2 O5A 83.3(3) . . ?
O8B Tb2 O5A 160.6(4) . . ?
O5C Tb2 O5A 50.6(4) . . ?
O6C Tb2 O5A 113.8(4) . . ?
O6A Tb2 O5A 117.3(4) . . ?
O5 Tb2 O7C 79.5(3) . . ?
O2 Tb2 O7C 142.2(3) . . ?
O8B Tb2 O7C 70.5(3) . . ?
O5C Tb2 O7C 130.0(4) . . ?
O6C Tb2 O7C 72.3(3) . . ?
O6A Tb2 O7C 113.9(3) . . ?
O5A Tb2 O7C 114.3(3) . . ?
O5 Tb2 O7A 85.7(3) . . ?
O2 Tb2 O7A 146.3(3) . . ?
O8B Tb2 O7A 119.7(3) . . ?
O5C Tb2 O7A 87.5(4) . . ?
O6C Tb2 O7A 76.8(3) . . ?
O6A Tb2 O7A 125.9(3) . . ?
O5A Tb2 O7A 68.0(3) . . ?
O7C Tb2 O7A 49.2(3) . . ?
O5 Tb2 Tb1 35.60(17) . . ?
O2 Tb2 Tb1 35.67(17) . . ?
O8B Tb2 Tb1 82.5(3) . . ?
O5C Tb2 Tb1 109.7(3) . . ?
O6C Tb2 Tb1 164.7(2) . . ?
O6A Tb2 Tb1 116.10(19) . . ?
O5A Tb2 Tb1 78.4(3) . . ?
O7C Tb2 Tb1 112.2(2) . . ?
O7A Tb2 Tb1 117.5(2) . . ?
C1 O1 Ni1 124.8(6) . . ?
C1 O1 Tb1 126.2(6) . . ?
Ni1 O1 Tb1 98.9(3) . . ?
C10 O2 Tb2 128.3(6) . . ?
C10 O2 Tb1 122.7(6) . . ?
Tb2 O2 Tb1 108.8(3) . . ?
C12 O3 Tb1 122.7(7) . . ?
C12 O3 H3 108(2) . . ?
Tb1 O3 H3 127(2) . . ?
C14 O4 Ni1 125.9(6) . . ?
C14 O4 Tb1 133.4(6) . . ?
Ni1 O4 Tb1 96.2(3) . . ?
C23 O5 Tb2 135.2(6) . . ?
C23 O5 Tb1 115.6(6) . . ?
Tb2 O5 Tb1 109.0(3) . . ?
N5 O5A Tb2 95.0(8) . . ?
N5 O5C Tb2 97.9(8) . . ?
C25 O6 Tb1 122.9(6) . . ?
C25 O6 H6 107(2) . . ?
Tb1 O6 H6 126(2) . . ?
N6 O6A Tb2 95.9(6) . . ?
N6 O6C Tb2 97.6(6) . . ?
N7 O7A Tb2 95.8(6) . . ?
N7 O7C Tb2 98.9(6) . . ?
N8 O8B Tb2 132.5(7) . . ?
C9 N1 C8 113.1(9) . . ?
C9 N1 C11 109.1(9) . . ?
C8 N1 C11 108.2(9) . . ?
C9 N1 Tb1 107.3(6) . . ?
C8 N1 Tb1 112.3(6) . . ?
C11 N1 Tb1 106.6(7) . . ?
C13 N2 C27A 115.5(13) . . ?
C13 N2 C27 117.7(11) . . ?
C13 N2 Ni1 127.8(8) . . ?
C27A N2 Ni1 115.6(13) . . ?
C27 N2 Ni1 113.0(9) . . ?
C24 N3 C21 105.4(9) . . ?
C24 N3 C22 110.0(9) . . ?
C21 N3 C22 110.7(9) . . ?
C24 N3 Tb1 108.8(7) . . ?
C21 N3 Tb1 112.6(7) . . ?
C22 N3 Tb1 109.2(6) . . ?
C26 N4 C28 117.8(10) . . ?
C26 N4 C28A 121.1(14) . . ?
C26 N4 Ni1 125.3(9) . . ?
C28 N4 Ni1 114.6(8) . . ?
C28A N4 Ni1 110.7(14) . . ?
O5B N5 O5C 122.7(16) . . ?
O5B N5 O5A 120.6(16) . . ?
O5C N5 O5A 116.6(11) . . ?
O6B N6 O6A 122.6(11) . . ?
O6B N6 O6C 121.8(11) . . ?
O6A N6 O6C 115.6(9) . . ?
O7B N7 O7C 124.1(11) . . ?
O7B N7 O7A 119.9(11) . . ?
O7C N7 O7A 116.0(9) . . ?
O8C N8 O8A 119.2(11) . . ?
O8C N8 O8B 124.6(11) . . ?
O8A N8 O8B 116.2(11) . . ?
O1 C1 C6 124.4(9) . . ?
O1 C1 C2 117.7(10) . . ?
C6 C1 C2 117.9(10) . . ?
C3 C2 C1 118.7(10) . . ?
C3 C2 C8 119.5(10) . . ?
C1 C2 C8 121.8(10) . . ?
C4 C3 C2 123.4(11) . . ?
C4 C3 H3A 118.3 . . ?
C2 C3 H3A 118.3 . . ?
C5 C4 C3 116.6(11) . . ?
C5 C4 C7 121.7(12) . . ?
C3 C4 C7 121.7(12) . . ?
C4 C5 C6 121.9(11) . . ?
C4 C5 H5A 119.0 . . ?
C6 C5 H5A 119.0 . . ?
C1 C6 C5 121.2(10) . . ?
C1 C6 C13 122.5(10) . . ?
C5 C6 C13 116.3(10) . . ?
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 114.3(9) . . ?
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 113.9(9) . . ?
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 110.2(9) . . ?
O2 C10 H10A 109.6 . . ?
C9 C10 H10A 109.6 . . ?
O2 C10 H10B 109.6 . . ?
C9 C10 H10B 109.6 . . ?
H10A C10 H10B 108.1 . . ?
N1 C11 C12 112.2(10) . . ?
N1 C11 H11A 109.2 . . ?
C12 C11 H11A 109.2 . . ?
N1 C11 H11B 109.2 . . ?
C12 C11 H11B 109.2 . . ?
H11A C11 H11B 107.9 . . ?
O3 C12 C11 107.9(9) . . ?
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 124.4(11) . . ?
N2 C13 H13 117.8 . . ?
C6 C13 H13 117.8 . . ?
O4 C14 C15 122.6(9) . . ?
O4 C14 C19 120.8(9) . . ?
C15 C14 C19 116.6(9) . . ?
C16 C15 C14 121.6(11) . . ?
C16 C15 C21 114.1(11) . . ?
C14 C15 C21 124.2(10) . . ?
C15 C16 C17 122.6(12) . . ?
C15 C16 H16 118.7 . . ?
C17 C16 H16 118.7 . . ?
C18 C17 C16 116.2(11) . . ?
C18 C17 C20 123.0(13) . . ?
C16 C17 C20 120.8(12) . . ?
C17 C18 C19 122.6(12) . . ?
C17 C18 H18 118.7 . . ?
C19 C18 H18 118.7 . . ?
C26 C19 C18 116.1(11) . . ?
C26 C19 C14 123.8(10) . . ?
C18 C19 C14 120.0(11) . . ?
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 117.6(9) . . ?
N3 C21 H21A 107.9 . . ?
C15 C21 H21A 107.9 . . ?
N3 C21 H21B 107.9 . . ?
C15 C21 H21B 107.9 . . ?
H21A C21 H21B 107.2 . . ?
N3 C22 C23 112.5(8) . . ?
N3 C22 H22A 109.1 . . ?
C23 C22 H22A 109.1 . . ?
N3 C22 H22B 109.1 . . ?
C23 C22 H22B 109.1 . . ?
H22A C22 H22B 107.8 . . ?
O5 C23 C22 109.8(8) . . ?
O5 C23 H23A 109.7 . . ?
C22 C23 H23A 109.7 . . ?
O5 C23 H23B 109.7 . . ?
C22 C23 H23B 109.7 . . ?
H23A C23 H23B 108.2 . . ?
N3 C24 C25 113.2(10) . . ?
N3 C24 H24A 108.9 . . ?
C25 C24 H24A 108.9 . . ?
N3 C24 H24B 108.9 . . ?
C25 C24 H24B 108.9 . . ?
H24A C24 H24B 107.7 . . ?
O6 C25 C24 105.9(9) . . ?
N4 C26 C19 126.8(12) . . ?
N4 C26 H26 116.6 . . ?
C19 C26 H26 116.6 . . ?
N2 C27 C28 104.6(11) . . ?
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 98.9(12) . . ?
C27 C28 H28A 112.0 . . ?
N4 C28 H28A 112.0 . . ?
C27 C28 H28B 112.0 . . ?
N4 C28 H28B 112.0 . . ?
H28A C28 H28B 109.7 . . ?
N2 C27A C28A 103.6(19) . . ?
N2 C27A H27C 111.0 . . ?
C28A C27A H27C 111.0 . . ?
N2 C27A H27D 111.0 . . ?
C28A C27A H27D 111.0 . . ?
H27C C27A H27D 109.0 . . ?
C27A C28A N4 99(2) . . ?
C27A C28A H28C 111.9 . . ?
N4 C28A H28C 111.9 . . ?
C27A C28A H28D 111.9 . . ?
N4 C28A H28D 111.9 . . ?
H28C C28A H28D 109.6 . . ?
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 177(3) . . ?

_refine_diff_density_max         4.194
_refine_diff_density_min         -1.799
_refine_diff_density_rms         0.240



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_4
_database_code_depnum_ccdc_archive 'CCDC 2042018'
loop_
_audit_author_name
_audit_author_address
'YEASIN SIKDAR'
;UNIVERSITY OF CALCUTTA
India
;
_audit_update_record             
;
2021-02-03 deposited with the CCDC.	2021-02-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H39 Ho2 N9 Ni O18'
_chemical_formula_weight         1202.27

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'
Ho Ho -0.2175 4.6783 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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'

_cell_length_a                   12.8244(6)
_cell_length_b                   18.6644(8)
_cell_length_c                   17.9432(8)
_cell_angle_alpha                90
_cell_angle_beta                 108.793(2)
_cell_angle_gamma                90
_cell_volume                     4065.9(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    40778
_cell_measurement_theta_min      2.444
_cell_measurement_theta_max      25.714

_exptl_crystal_description       Block
_exptl_crystal_colour            Orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.964
_exptl_crystal_F_000             2352
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.18
_exptl_absorpt_coefficient_mu    4.398
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.259
_exptl_absorpt_correction_T_max  0.358
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker AXS D8 QUEST ECO'
_diffrn_measurement_method       'Phi and omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            40764
_diffrn_reflns_av_unetI/netI     0.0484
_diffrn_reflns_av_R_equivalents  0.0625
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.490
_diffrn_reflns_theta_max         25.714
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             7759
_reflns_number_gt                5930
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX 3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'

_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0451P)²+17.4800P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7704
_refine_ls_number_parameters     571
_refine_ls_number_restraints     52
_refine_ls_R_factor_all          0.0630
_refine_ls_R_factor_gt           0.0411
_refine_ls_wR_factor_ref         0.1043
_refine_ls_wR_factor_gt          0.0922
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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 0.56940(7) 0.53555(4) 0.12006(5) 0.0322(2) Uani 1 1 d . . . . .
Ho1 Ho 0.64649(2) 0.45636(2) 0.29122(2) 0.03129(10) Uani 1 1 d D . . . .
Ho2 Ho 0.68648(3) 0.63122(2) 0.38814(2) 0.03460(10) Uani 1 1 d . . . . .
O1 O 0.7004(3) 0.4912(2) 0.1810(3) 0.0349(10) Uani 1 1 d . . . . .
O2 O 0.7732(4) 0.5363(2) 0.3588(3) 0.0354(10) Uani 1 1 d . . . . .
O3 O 0.6462(4) 0.3293(3) 0.2598(3) 0.0523(13) Uani 1 1 d D . . . .
O4 O 0.4976(3) 0.4666(2) 0.1647(3) 0.0335(10) Uani 1 1 d . . . . .
O5 O 0.5604(4) 0.5508(2) 0.3224(3) 0.0351(10) Uani 1 1 d . . . . .
O5A O 0.6575(6) 0.6645(4) 0.2494(3) 0.0729(18) Uani 1 1 d . . . . .
O5B O 0.7664(8) 0.7355(4) 0.2138(5) 0.106(3) Uani 1 1 d . . . . .
O5C O 0.7997(6) 0.7062(4) 0.3348(4) 0.0773(19) Uani 1 1 d . . . . .
O6 O 0.6886(4) 0.4212(3) 0.4266(3) 0.0445(12) Uani 1 1 d D . . . .
O6A O 0.8707(4) 0.6529(3) 0.4857(3) 0.0519(13) Uani 1 1 d . . . . .
O6B O 0.9098(5) 0.7464(4) 0.5610(4) 0.082(2) Uani 1 1 d . . . . .
O6C O 0.7458(5) 0.7312(3) 0.4803(3) 0.0593(15) Uani 1 1 d . . . . .
O7A O 0.5367(5) 0.7239(3) 0.3368(4) 0.0655(16) Uani 1 1 d . . . . .
O7B O 0.4044(6) 0.7425(4) 0.3835(4) 0.086(2) Uani 1 1 d . . . . .
O7C O 0.5294(4) 0.6650(3) 0.4362(3) 0.0492(13) Uani 1 1 d . . . . .
O8A O 0.8131(6) 0.4907(4) 0.5717(6) 0.115(3) Uani 1 1 d . . . . .
O8B O 0.6944(5) 0.5607(3) 0.4998(3) 0.0655(17) Uani 1 1 d . . . . .
O8C O 0.7955(6) 0.5950(4) 0.6160(4) 0.084(2) Uani 1 1 d . . . . .
N1 N 0.8352(5) 0.3999(3) 0.3234(3) 0.0372(13) Uani 1 1 d . . . . .
N2 N 0.6377(5) 0.6096(3) 0.0850(3) 0.0406(14) Uani 1 1 d D . . . .
N3 N 0.4771(5) 0.4111(3) 0.3199(3) 0.0367(13) Uani 1 1 d . . . . .
N4 N 0.4415(5) 0.5734(4) 0.0514(4) 0.0545(18) Uani 1 1 d D . . . .
N5 N 0.7422(8) 0.7030(4) 0.2648(5) 0.063(2) Uani 1 1 d . . . . .
N6 N 0.8451(5) 0.7115(4) 0.5111(4) 0.0530(17) Uani 1 1 d . . . . .
N7 N 0.4875(5) 0.7108(4) 0.3859(4) 0.0483(16) Uani 1 1 d . . . . .
N8 N 0.7697(5) 0.5503(4) 0.5648(4) 0.0484(16) Uani 1 1 d . . . . .
C1 C 0.8022(5) 0.5108(4) 0.1829(4) 0.0338(15) Uani 1 1 d . . . . .
C2 C 0.8922(6) 0.4653(4) 0.2209(4) 0.0389(16) Uani 1 1 d . . . . .
C3 C 0.9994(6) 0.4860(4) 0.2271(4) 0.0445(18) Uani 1 1 d . . . . .
H3A H 1.057324 0.455092 0.251094 0.053 Uiso 1 1 calc R U . . .
C4 C 1.0223(6) 0.5513(4) 0.1985(4) 0.0466(18) Uani 1 1 d . . . . .
C5 C 0.9361(6) 0.5934(4) 0.1594(4) 0.0430(17) Uani 1 1 d . . . . .
H5A H 0.949760 0.636164 0.137628 0.052 Uiso 1 1 calc R U . . .
C6 C 0.8261(6) 0.5745(4) 0.1504(4) 0.0356(15) Uani 1 1 d . . . . .
C7 C 1.1404(7) 0.5735(5) 0.2093(6) 0.063(2) Uani 1 1 d . . . . .
H7A H 1.177761 0.535127 0.192797 0.095 Uiso 1 1 calc R U . . .
H7B H 1.177564 0.584108 0.263726 0.095 Uiso 1 1 calc R U . . .
H7C H 1.140252 0.615282 0.178035 0.095 Uiso 1 1 calc R U . . .
C8 C 0.8748(6) 0.3950(4) 0.2540(4) 0.0421(17) Uani 1 1 d . . . . .
H8A H 0.943652 0.368651 0.269275 0.051 Uiso 1 1 calc R U . . .
H8B H 0.821596 0.367728 0.213072 0.051 Uiso 1 1 calc R U . . .
C9 C 0.9148(6) 0.4427(4) 0.3889(4) 0.0444(18) Uani 1 1 d . . . . .
H9A H 0.989208 0.434865 0.388203 0.053 Uiso 1 1 calc R U . . .
H9B H 0.911032 0.426004 0.439217 0.053 Uiso 1 1 calc R U . . .
C10 C 0.8886(6) 0.5236(4) 0.3806(4) 0.0404(16) Uani 1 1 d . . . . .
H10A H 0.925427 0.547390 0.430171 0.048 Uiso 1 1 calc R U . . .
H10B H 0.916532 0.543843 0.340940 0.048 Uiso 1 1 calc R U . . .
C11 C 0.8279(7) 0.3265(4) 0.3529(5) 0.0503(19) Uani 1 1 d . . . . .
H11A H 0.809889 0.329014 0.401330 0.060 Uiso 1 1 calc R U . . .
H11B H 0.898620 0.302744 0.364220 0.060 Uiso 1 1 calc R U . . .
C12 C 0.7411(7) 0.2840(4) 0.2926(6) 0.060(2) Uani 1 1 d D . . . .
H12A H 0.769186 0.267805 0.251343 0.071 Uiso 1 1 calc R U . . .
H12B H 0.720908 0.242206 0.317111 0.071 Uiso 1 1 calc R U . . .
C13 C 0.7411(6) 0.6217(4) 0.1030(4) 0.0425(17) Uani 1 1 d . . . . .
H13 H 0.762984 0.663681 0.084309 0.051 Uiso 1 1 calc R U . . .
C14 C 0.3886(5) 0.4534(3) 0.1401(4) 0.0330(14) Uani 1 1 d . . . . .
C15 C 0.3418(6) 0.4049(3) 0.1808(4) 0.0380(16) Uani 1 1 d . . . . .
C16 C 0.2307(6) 0.3878(4) 0.1505(5) 0.0454(18) Uani 1 1 d . . . . .
H16 H 0.202054 0.355377 0.178169 0.054 Uiso 1 1 calc R U . . .
C17 C 0.1594(6) 0.4167(4) 0.0806(5) 0.0483(19) Uani 1 1 d . . . . .
C18 C 0.2025(6) 0.4677(5) 0.0452(4) 0.0489(19) Uani 1 1 d . . . . .
H18 H 0.156358 0.490100 0.000350 0.059 Uiso 1 1 calc R U . . .
C19 C 0.3148(6) 0.4885(4) 0.0734(4) 0.0397(16) Uani 1 1 d . . . . .
C20 C 0.0390(7) 0.3946(5) 0.0498(6) 0.068(3) Uani 1 1 d . . . . .
H20A H 0.002142 0.421127 0.002880 0.102 Uiso 1 1 calc R U . . .
H20B H 0.004724 0.404336 0.089061 0.102 Uiso 1 1 calc R U . . .
H20C H 0.034050 0.344265 0.038063 0.102 Uiso 1 1 calc R U . . .
C21 C 0.4045(6) 0.3665(4) 0.2549(4) 0.0444(17) Uani 1 1 d . . . . .
H21A H 0.351902 0.342035 0.274539 0.053 Uiso 1 1 calc R U . . .
H21B H 0.449592 0.330071 0.241721 0.053 Uiso 1 1 calc R U . . .
C22 C 0.4175(6) 0.4738(4) 0.3385(4) 0.0445(18) Uani 1 1 d . . . . .
H22A H 0.436640 0.478318 0.395172 0.053 Uiso 1 1 calc R U . . .
H22B H 0.338792 0.465324 0.317257 0.053 Uiso 1 1 calc R U . . .
C23 C 0.4444(5) 0.5432(4) 0.3053(4) 0.0373(15) Uani 1 1 d . . . . .
H23A H 0.408607 0.543885 0.248743 0.045 Uiso 1 1 calc R U . . .
H23B H 0.416408 0.583134 0.327750 0.045 Uiso 1 1 calc R U . . .
C24 C 0.5139(7) 0.3625(4) 0.3893(5) 0.053(2) Uani 1 1 d . . . . .
H24A H 0.540034 0.318069 0.373547 0.064 Uiso 1 1 calc R U . . .
H24B H 0.451220 0.351208 0.406244 0.064 Uiso 1 1 calc R U . . .
C25 C 0.6044(7) 0.3941(5) 0.4580(5) 0.056(2) Uani 1 1 d D . . . .
C26 C 0.3463(7) 0.5462(5) 0.0342(5) 0.056(2) Uani 1 1 d . . . . .
H26 H 0.291771 0.566005 -0.008365 0.067 Uiso 1 1 calc R U . . .
C27 C 0.5598(9) 0.6674(6) 0.0462(8) 0.046(4) Uani 0.686(19) 1 d D U P A 1
H27A H 0.591303 0.697954 0.015253 0.056 Uiso 0.686(19) 1 calc R U P A 1
H27B H 0.541423 0.696639 0.084952 0.056 Uiso 0.686(19) 1 calc R U P A 1
C28 C 0.4595(8) 0.6293(6) -0.0058(7) 0.044(3) Uani 0.686(19) 1 d D U P A 1
H28A H 0.473432 0.606948 -0.050436 0.053 Uiso 0.686(19) 1 calc R U P A 1
H28B H 0.397029 0.661448 -0.024466 0.053 Uiso 0.686(19) 1 calc R U P A 1
C27A C 0.5639(17) 0.6527(16) 0.0194(15) 0.042(6) Uani 0.314(19) 1 d D . P A 2
H27C H 0.551392 0.629227 -0.030916 0.051 Uiso 0.314(19) 1 calc R U P A 2
H27D H 0.593766 0.700191 0.017569 0.051 Uiso 0.314(19) 1 calc R U P A 2
C28A C 0.4611(18) 0.6559(13) 0.0409(19) 0.050(6) Uani 0.314(19) 1 d D . P A 2
H28C H 0.400719 0.677064 -0.000821 0.060 Uiso 0.314(19) 1 calc R U P A 2
H28D H 0.471845 0.682337 0.089359 0.060 Uiso 0.314(19) 1 calc R U P A 2
N1S N 0.1983(12) 0.7864(9) 0.4717(10) 0.162(5) Uani 1 1 d . U . . .
C1S C 0.0834(14) 0.6860(9) 0.3928(10) 0.141(6) Uani 1 1 d . U . . .
H1SA H 0.029854 0.675894 0.418454 0.211 Uiso 1 1 calc R U . . .
H1SB H 0.130297 0.645070 0.397012 0.211 Uiso 1 1 calc R U . . .
H1SC H 0.046414 0.696487 0.338309 0.211 Uiso 1 1 calc R U . . .
C2S C 0.1466(12) 0.7447(9) 0.4287(9) 0.109(4) Uani 1 1 d . U . . .
H3 H 0.605(5) 0.308(2) 0.218(3) 0.163 Uiso 1 1 d D U . . .
H6 H 0.735(4) 0.443(3) 0.4660(10) 0.163 Uiso 1 1 d D U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 1.845(6) . ?
Ni1 N2 1.850(6) . ?
Ni1 O1 1.876(4) . ?
Ni1 O4 1.903(4) . ?
Ho1 O5 2.245(4) . ?
Ho1 O2 2.251(4) . ?
Ho1 O1 2.386(4) . ?
Ho1 O6 2.403(5) . ?
Ho1 O3 2.438(5) . ?
Ho1 O4 2.458(4) . ?
Ho1 N1 2.530(6) . ?
Ho1 N3 2.534(6) . ?
Ho2 O5 2.242(4) . ?
Ho2 O2 2.242(4) . ?
Ho2 O8B 2.372(5) . ?
Ho2 O5C 2.425(6) . ?
Ho2 O6C 2.446(5) . ?
Ho2 O5A 2.475(6) . ?
Ho2 O6A 2.479(5) . ?
Ho2 O7C 2.513(5) . ?
Ho2 O7A 2.528(6) . ?
O1 C1 1.345(8) . ?
O2 C10 1.424(8) . ?
O3 C12 1.443(9) . ?
O3 H3 0.855(10) . ?
O4 C14 1.345(8) . ?
O5 C23 1.427(8) . ?
O5A N5 1.257(10) . ?
O5B N5 1.217(9) . ?
O5C N5 1.237(10) . ?
O6 C25 1.461(9) . ?
O6 H6 0.861(10) . ?
O6A N6 1.268(8) . ?
O6B N6 1.199(8) . ?
O6C N6 1.269(8) . ?
O7A N7 1.262(9) . ?
O7B N7 1.206(8) . ?
O7C N7 1.235(8) . ?
O8A N8 1.232(9) . ?
O8B N8 1.266(8) . ?
O8C N8 1.206(9) . ?
N1 C11 1.483(9) . ?
N1 C8 1.491(9) . ?
N1 C9 1.513(9) . ?
N2 C13 1.280(9) . ?
N2 C27 1.484(11) . ?
N2 C27A 1.487(17) . ?
N3 C21 1.490(9) . ?
N3 C24 1.488(9) . ?
N3 C22 1.494(9) . ?
N4 C26 1.265(10) . ?
N4 C28 1.532(12) . ?
N4 C28A 1.58(2) . ?
C1 C6 1.401(10) . ?
C1 C2 1.418(9) . ?
C2 C3 1.398(10) . ?
C2 C8 1.488(10) . ?
C3 C4 1.389(11) . ?
C3 H3A 0.9300 . ?
C4 C5 1.354(10) . ?
C4 C7 1.520(11) . ?
C5 C6 1.411(10) . ?
C5 H5A 0.9300 . ?
C6 C13 1.447(10) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.544(10) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.504(11) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 H13 0.9300 . ?
C14 C15 1.413(9) . ?
C14 C19 1.424(9) . ?
C15 C16 1.389(10) . ?
C15 C21 1.496(10) . ?
C16 C17 1.401(11) . ?
C16 H16 0.9300 . ?
C17 C18 1.357(11) . ?
C17 C20 1.520(11) . ?
C18 C19 1.418(10) . ?
C18 H18 0.9300 . ?
C19 C26 1.414(11) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 C23 1.510(10) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 C25 1.515(11) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C26 H26 0.9300 . ?
C27 C28 1.503(10) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C27A C28A 1.489(19) . ?
C27A H27C 0.9700 . ?
C27A H27D 0.9700 . ?
C28A H28C 0.9700 . ?
C28A H28D 0.9700 . ?
N1S C2S 1.145(18) . ?
C1S C2S 1.39(2) . ?
C1S H1SA 0.9600 . ?
C1S H1SB 0.9600 . ?
C1S H1SC 0.9600 . ?

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 84.5(3) . . ?
N4 Ni1 O1 174.0(3) . . ?
N2 Ni1 O1 95.4(2) . . ?
N4 Ni1 O4 95.3(2) . . ?
N2 Ni1 O4 173.6(2) . . ?
O1 Ni1 O4 85.45(19) . . ?
O5 Ho1 O2 70.88(16) . . ?
O5 Ho1 O1 106.83(16) . . ?
O2 Ho1 O1 85.08(16) . . ?
O5 Ho1 O6 86.03(17) . . ?
O2 Ho1 O6 75.40(17) . . ?
O1 Ho1 O6 151.78(16) . . ?
O5 Ho1 O3 149.06(17) . . ?
O2 Ho1 O3 135.78(16) . . ?
O1 Ho1 O3 93.04(18) . . ?
O6 Ho1 O3 87.21(18) . . ?
O5 Ho1 O4 82.60(15) . . ?
O2 Ho1 O4 131.09(16) . . ?
O1 Ho1 O4 63.91(14) . . ?
O6 Ho1 O4 144.02(16) . . ?
O3 Ho1 O4 85.37(16) . . ?
O5 Ho1 N1 141.36(17) . . ?
O2 Ho1 N1 71.43(17) . . ?
O1 Ho1 N1 77.96(16) . . ?
O6 Ho1 N1 76.62(18) . . ?
O3 Ho1 N1 65.03(18) . . ?
O4 Ho1 N1 130.15(16) . . ?
O5 Ho1 N3 71.87(17) . . ?
O2 Ho1 N3 128.96(17) . . ?
O1 Ho1 N3 139.11(16) . . ?
O6 Ho1 N3 68.40(17) . . ?
O3 Ho1 N3 77.56(19) . . ?
O4 Ho1 N3 75.62(16) . . ?
N1 Ho1 N3 129.38(18) . . ?
O5 Ho2 O2 71.08(16) . . ?
O5 Ho2 O8B 84.29(18) . . ?
O2 Ho2 O8B 82.5(2) . . ?
O5 Ho2 O5C 126.9(2) . . ?
O2 Ho2 O5C 87.6(2) . . ?
O8B Ho2 O5C 141.8(2) . . ?
O5 Ho2 O6C 151.69(18) . . ?
O2 Ho2 O6C 133.75(17) . . ?
O8B Ho2 O6C 86.1(2) . . ?
O5C Ho2 O6C 74.4(2) . . ?
O5 Ho2 O5A 77.9(2) . . ?
O2 Ho2 O5A 83.5(2) . . ?
O8B Ho2 O5A 160.2(2) . . ?
O5C Ho2 O5A 51.2(2) . . ?
O6C Ho2 O5A 113.7(2) . . ?
O5 Ho2 O6A 147.37(17) . . ?
O2 Ho2 O6A 82.11(17) . . ?
O8B Ho2 O6A 73.86(19) . . ?
O5C Ho2 O6A 68.2(2) . . ?
O6C Ho2 O6A 51.70(18) . . ?
O5A Ho2 O6A 118.0(2) . . ?
O5 Ho2 O7C 80.02(17) . . ?
O2 Ho2 O7C 142.31(17) . . ?
O8B Ho2 O7C 70.8(2) . . ?
O5C Ho2 O7C 129.7(2) . . ?
O6C Ho2 O7C 71.68(18) . . ?
O5A Ho2 O7C 113.9(2) . . ?
O6A Ho2 O7C 113.80(17) . . ?
O5 Ho2 O7A 86.10(19) . . ?
O2 Ho2 O7A 146.21(19) . . ?
O8B Ho2 O7A 120.6(2) . . ?
O5C Ho2 O7A 86.7(2) . . ?
O6C Ho2 O7A 76.0(2) . . ?
O5A Ho2 O7A 67.1(2) . . ?
O6A Ho2 O7A 125.81(19) . . ?
O7C Ho2 O7A 49.81(18) . . ?
C1 O1 Ni1 125.1(4) . . ?
C1 O1 Ho1 126.3(4) . . ?
Ni1 O1 Ho1 99.16(18) . . ?
C10 O2 Ho2 128.1(4) . . ?
C10 O2 Ho1 122.9(4) . . ?
Ho2 O2 Ho1 108.90(18) . . ?
C12 O3 Ho1 122.5(4) . . ?
C12 O3 H3 106.9(19) . . ?
Ho1 O3 H3 127(2) . . ?
C14 O4 Ni1 125.3(4) . . ?
C14 O4 Ho1 134.8(4) . . ?
Ni1 O4 Ho1 95.96(17) . . ?
C23 O5 Ho2 134.9(4) . . ?
C23 O5 Ho1 115.5(4) . . ?
Ho2 O5 Ho1 109.13(18) . . ?
N5 O5A Ho2 94.8(5) . . ?
N5 O5C Ho2 97.8(5) . . ?
C25 O6 Ho1 122.1(4) . . ?
C25 O6 H6 104.0(19) . . ?
Ho1 O6 H6 125(2) . . ?
N6 O6A Ho2 95.5(4) . . ?
N6 O6C Ho2 97.1(4) . . ?
N7 O7A Ho2 96.1(4) . . ?
N7 O7C Ho2 97.6(4) . . ?
N8 O8B Ho2 132.5(5) . . ?
C11 N1 C8 108.5(6) . . ?
C11 N1 C9 108.4(5) . . ?
C8 N1 C9 110.9(6) . . ?
C11 N1 Ho1 107.5(4) . . ?
C8 N1 Ho1 113.1(4) . . ?
C9 N1 Ho1 108.3(4) . . ?
C13 N2 C27 118.4(7) . . ?
C13 N2 C27A 116.5(10) . . ?
C13 N2 Ni1 127.7(5) . . ?
C27 N2 Ni1 112.5(6) . . ?
C27A N2 Ni1 115.0(10) . . ?
C21 N3 C24 105.3(5) . . ?
C21 N3 C22 112.1(6) . . ?
C24 N3 C22 109.8(6) . . ?
C21 N3 Ho1 112.8(4) . . ?
C24 N3 Ho1 108.2(4) . . ?
C22 N3 Ho1 108.5(4) . . ?
C26 N4 C28 116.8(7) . . ?
C26 N4 C28A 122.6(10) . . ?
C26 N4 Ni1 126.2(6) . . ?
C28 N4 Ni1 114.5(5) . . ?
C28A N4 Ni1 108.1(10) . . ?
O5B N5 O5C 121.8(10) . . ?
O5B N5 O5A 122.1(10) . . ?
O5C N5 O5A 116.2(7) . . ?
O6B N6 O6A 122.7(7) . . ?
O6B N6 O6C 121.6(7) . . ?
O6A N6 O6C 115.7(6) . . ?
O7B N7 O7C 122.5(8) . . ?
O7B N7 O7A 121.0(8) . . ?
O7C N7 O7A 116.5(6) . . ?
O8C N8 O8A 122.8(8) . . ?
O8C N8 O8B 122.4(8) . . ?
O8A N8 O8B 114.7(8) . . ?
O1 C1 C6 124.1(6) . . ?
O1 C1 C2 118.8(6) . . ?
C6 C1 C2 117.0(6) . . ?
C3 C2 C1 120.0(7) . . ?
C3 C2 C8 118.9(6) . . ?
C1 C2 C8 121.1(6) . . ?
C4 C3 C2 122.2(7) . . ?
C4 C3 H3A 118.9 . . ?
C2 C3 H3A 118.9 . . ?
C5 C4 C3 117.7(7) . . ?
C5 C4 C7 121.4(8) . . ?
C3 C4 C7 120.8(7) . . ?
C4 C5 C6 122.2(7) . . ?
C4 C5 H5A 118.9 . . ?
C6 C5 H5A 118.9 . . ?
C1 C6 C5 120.6(6) . . ?
C1 C6 C13 122.5(6) . . ?
C5 C6 C13 116.8(6) . . ?
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 . . ?
C2 C8 N1 114.5(6) . . ?
C2 C8 H8A 108.6 . . ?
N1 C8 H8A 108.6 . . ?
C2 C8 H8B 108.6 . . ?
N1 C8 H8B 108.6 . . ?
H8A C8 H8B 107.6 . . ?
N1 C9 C10 111.7(6) . . ?
N1 C9 H9A 109.3 . . ?
C10 C9 H9A 109.3 . . ?
N1 C9 H9B 109.3 . . ?
C10 C9 H9B 109.3 . . ?
H9A C9 H9B 107.9 . . ?
O2 C10 C9 111.3(6) . . ?
O2 C10 H10A 109.4 . . ?
C9 C10 H10A 109.4 . . ?
O2 C10 H10B 109.4 . . ?
C9 C10 H10B 109.4 . . ?
H10A C10 H10B 108.0 . . ?
N1 C11 C12 110.4(6) . . ?
N1 C11 H11A 109.6 . . ?
C12 C11 H11A 109.6 . . ?
N1 C11 H11B 109.6 . . ?
C12 C11 H11B 109.6 . . ?
H11A C11 H11B 108.1 . . ?
O3 C12 C11 108.4(6) . . ?
O3 C12 H12A 110.0 . . ?
C11 C12 H12A 110.0 . . ?
O3 C12 H12B 110.0 . . ?
C11 C12 H12B 110.0 . . ?
H12A C12 H12B 108.4 . . ?
N2 C13 C6 124.3(7) . . ?
N2 C13 H13 117.8 . . ?
C6 C13 H13 117.8 . . ?
O4 C14 C15 121.1(6) . . ?
O4 C14 C19 122.0(6) . . ?
C15 C14 C19 116.8(6) . . ?
C16 C15 C14 119.8(7) . . ?
C16 C15 C21 115.3(6) . . ?
C14 C15 C21 124.8(6) . . ?
C15 C16 C17 123.6(7) . . ?
C15 C16 H16 118.2 . . ?
C17 C16 H16 118.2 . . ?
C18 C17 C16 116.3(7) . . ?
C18 C17 C20 122.7(8) . . ?
C16 C17 C20 120.9(8) . . ?
C17 C18 C19 123.0(7) . . ?
C17 C18 H18 118.5 . . ?
C19 C18 H18 118.5 . . ?
C26 C19 C18 116.7(7) . . ?
C26 C19 C14 123.3(7) . . ?
C18 C19 C14 119.9(7) . . ?
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 116.7(6) . . ?
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 112.7(6) . . ?
N3 C22 H22A 109.1 . . ?
C23 C22 H22A 109.1 . . ?
N3 C22 H22B 109.1 . . ?
C23 C22 H22B 109.1 . . ?
H22A C22 H22B 107.8 . . ?
O5 C23 C22 110.9(6) . . ?
O5 C23 H23A 109.5 . . ?
C22 C23 H23A 109.5 . . ?
O5 C23 H23B 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 108.1 . . ?
N3 C24 C25 113.4(6) . . ?
N3 C24 H24A 108.9 . . ?
C25 C24 H24A 108.9 . . ?
N3 C24 H24B 108.9 . . ?
C25 C24 H24B 108.9 . . ?
H24A C24 H24B 107.7 . . ?
O6 C25 C24 106.7(6) . . ?
N4 C26 C19 126.3(7) . . ?
N4 C26 H26 116.9 . . ?
C19 C26 H26 116.9 . . ?
N2 C27 C28 105.0(8) . . ?
N2 C27 H27A 110.8 . . ?
C28 C27 H27A 110.8 . . ?
N2 C27 H27B 110.8 . . ?
C28 C27 H27B 110.8 . . ?
H27A C27 H27B 108.8 . . ?
C27 C28 N4 101.0(8) . . ?
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 102.0(15) . . ?
N2 C27A H27C 111.4 . . ?
C28A C27A H27C 111.4 . . ?
N2 C27A H27D 111.4 . . ?
C28A C27A H27D 111.4 . . ?
H27C C27A H27D 109.2 . . ?
C27A C28A N4 100.3(18) . . ?
C27A C28A H28C 111.7 . . ?
N4 C28A H28C 111.7 . . ?
C27A C28A H28D 111.7 . . ?
N4 C28A H28D 111.7 . . ?
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 166(2) . . ?

_refine_diff_density_max         1.315
_refine_diff_density_min         -1.053
_refine_diff_density_rms         0.148



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_3
_database_code_depnum_ccdc_archive 'CCDC 2042017'
loop_
_audit_author_name
_audit_author_address
'YEASIN SIKDAR'
;University of Calcutta
India
;
_audit_update_record             
;
2021-02-03 deposited with the CCDC.	2021-02-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H39 Dy2 N9 Ni O18'
_chemical_formula_weight         1197.41

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'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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'

_cell_length_a                   12.8472(8)
_cell_length_b                   18.6399(12)
_cell_length_c                   17.9789(11)
_cell_angle_alpha                90
_cell_angle_beta                 108.883(2)
_cell_angle_gamma                90
_cell_volume                     4073.7(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    55888
_cell_measurement_theta_min      2.492
_cell_measurement_theta_max      25.698

_exptl_crystal_description       Block
_exptl_crystal_colour            Orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.952
_exptl_crystal_F_000             2344
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.16
_exptl_absorpt_coefficient_mu    4.173
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.251
_exptl_absorpt_correction_T_max  0.360
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker AXS D8 QUEST ECO'
_diffrn_measurement_method       'Phi and omega scan'
_diffrn_detector_area_resol_mean ?

_diffrn_reflns_number            55886
_diffrn_reflns_av_unetI/netI     0.0217
_diffrn_reflns_av_R_equivalents  0.0371
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.492
_diffrn_reflns_theta_max         25.698
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             7755
_reflns_number_gt                6686
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX 3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0029P)²+25.6747P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7720
_refine_ls_number_parameters     564
_refine_ls_number_restraints     21
_refine_ls_R_factor_all          0.0480
_refine_ls_R_factor_gt           0.0376
_refine_ls_wR_factor_ref         0.0818
_refine_ls_wR_factor_gt          0.0735
_refine_ls_goodness_of_fit_ref   1.225
_refine_ls_restrained_S_all      1.224
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000

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 0.56890(6) 0.53509(4) 0.12018(4) 0.03119(16) Uani 1 1 d . . . . .
Dy1 Dy 0.64607(2) 0.45617(2) 0.29145(2) 0.02875(8) Uani 1 1 d D . . . .
Dy2 Dy 0.68644(2) 0.63215(2) 0.38825(2) 0.03249(8) Uani 1 1 d . . . . .
O1 O 0.6997(3) 0.4909(2) 0.1813(2) 0.0325(8) Uani 1 1 d . . . . .
O2 O 0.7737(3) 0.5365(2) 0.3587(2) 0.0341(9) Uani 1 1 d . . . . .
O3 O 0.6465(4) 0.3284(2) 0.2608(3) 0.0507(12) Uani 1 1 d D . . . .
O4 O 0.4975(3) 0.4665(2) 0.1650(2) 0.0325(8) Uani 1 1 d . . . . .
O5 O 0.5591(3) 0.5513(2) 0.3229(2) 0.0328(8) Uani 1 1 d . . . . .
O5A O 0.6572(5) 0.6655(3) 0.2485(3) 0.0681(15) Uani 1 1 d . . . . .
O5B O 0.7673(7) 0.7354(3) 0.2126(4) 0.106(3) Uani 1 1 d . . . . .
O5C O 0.8012(5) 0.7072(3) 0.3349(4) 0.0769(17) Uani 1 1 d . . . . .
O6 O 0.6872(3) 0.4208(2) 0.4275(2) 0.0397(10) Uani 1 1 d D . . . .
O6A O 0.8711(4) 0.6539(2) 0.4860(3) 0.0493(11) Uani 1 1 d . . . . .
O6B O 0.9109(5) 0.7477(3) 0.5611(4) 0.0818(19) Uani 1 1 d . . . . .
O6C O 0.7465(4) 0.7326(3) 0.4805(3) 0.0551(13) Uani 1 1 d . . . . .
O7A O 0.5344(4) 0.7254(3) 0.3370(3) 0.0611(14) Uani 1 1 d . . . . .
O7B O 0.4014(5) 0.7432(4) 0.3831(4) 0.084(2) Uani 1 1 d . . . . .
O7C O 0.5289(4) 0.6656(3) 0.4361(3) 0.0464(11) Uani 1 1 d . . . . .
O8A O 0.8130(5) 0.4912(3) 0.5722(5) 0.111(3) Uani 1 1 d . . . . .
O8B O 0.6939(4) 0.5618(3) 0.5004(3) 0.0629(14) Uani 1 1 d . . . . .
O8C O 0.7961(5) 0.5948(4) 0.6159(3) 0.0782(18) Uani 1 1 d . . . . .
N1 N 0.8362(4) 0.4000(3) 0.3240(3) 0.0361(11) Uani 1 1 d . . . . .
N2 N 0.6376(4) 0.6086(3) 0.0852(3) 0.0399(12) Uani 1 1 d D . . . .
N3 N 0.4762(4) 0.4115(3) 0.3204(3) 0.0350(11) Uani 1 1 d . . . . .
N4 N 0.4417(5) 0.5730(3) 0.0511(4) 0.0542(15) Uani 1 1 d D . . . .
N5 N 0.7425(7) 0.7035(3) 0.2641(4) 0.0630(18) Uani 1 1 d . . . . .
N6 N 0.8453(4) 0.7128(3) 0.5110(4) 0.0498(14) Uani 1 1 d . . . . .
N7 N 0.4851(5) 0.7120(3) 0.3858(3) 0.0443(13) Uani 1 1 d . . . . .
N8 N 0.7698(4) 0.5505(3) 0.5646(3) 0.0400(12) Uani 1 1 d . . . . .
C1 C 0.8026(5) 0.5104(3) 0.1834(3) 0.0334(12) Uani 1 1 d . . . . .
C2 C 0.8915(5) 0.4649(3) 0.2209(3) 0.0373(13) Uani 1 1 d . . . . .
C3 C 0.9992(5) 0.4861(4) 0.2275(4) 0.0445(15) Uani 1 1 d . . . . .
H3A H 1.057313 0.455736 0.252783 0.053 Uiso 1 1 calc R U . . .
C4 C 1.0218(5) 0.5503(4) 0.1978(4) 0.0440(15) Uani 1 1 d . . . . .
C5 C 0.9351(5) 0.5935(4) 0.1592(4) 0.0426(15) Uani 1 1 d . . . . .
H5A H 0.948638 0.636768 0.138376 0.051 Uiso 1 1 calc R U . . .
C6 C 0.8251(5) 0.5738(3) 0.1501(3) 0.0347(13) Uani 1 1 d . . . . .
C7 C 1.1397(6) 0.5726(4) 0.2096(5) 0.062(2) Uani 1 1 d . . . . .
H7A H 1.175340 0.536404 0.188533 0.092 Uiso 1 1 calc R U . . .
H7B H 1.178343 0.578374 0.264762 0.092 Uiso 1 1 calc R U . . .
H7C H 1.140082 0.617262 0.183055 0.092 Uiso 1 1 calc R U . . .
C8 C 0.8735(5) 0.3941(3) 0.2541(4) 0.0427(15) Uani 1 1 d . . . . .
H8A H 0.819076 0.367254 0.213581 0.051 Uiso 1 1 calc R U . . .
H8B H 0.941732 0.367103 0.268613 0.051 Uiso 1 1 calc R U . . .
C9 C 0.9127(5) 0.4430(3) 0.3882(4) 0.0411(14) Uani 1 1 d . . . . .
H9A H 0.987391 0.434913 0.388450 0.049 Uiso 1 1 calc R U . . .
H9B H 0.907917 0.426562 0.438151 0.049 Uiso 1 1 calc R U . . .
C10 C 0.8885(5) 0.5234(3) 0.3803(4) 0.0394(14) Uani 1 1 d . . . . .
H10A H 0.925784 0.546929 0.429853 0.047 Uiso 1 1 calc R U . . .
H10B H 0.916528 0.543402 0.340693 0.047 Uiso 1 1 calc R U . . .
C11 C 0.8276(6) 0.3259(3) 0.3534(4) 0.0476(16) Uani 1 1 d . . . . .
H11A H 0.809254 0.328878 0.401555 0.057 Uiso 1 1 calc R U . . .
H11B H 0.898172 0.302089 0.365281 0.057 Uiso 1 1 calc R U . . .
C12 C 0.7414(6) 0.2824(3) 0.2938(4) 0.0521(17) Uani 1 1 d D . . . .
H12A H 0.769233 0.265828 0.252741 0.063 Uiso 1 1 calc R U . . .
H12B H 0.721248 0.240948 0.318787 0.063 Uiso 1 1 calc R U . . .
C13 C 0.7411(5) 0.6210(3) 0.1027(4) 0.0401(14) Uani 1 1 d . . . . .
H13 H 0.762985 0.662755 0.083728 0.048 Uiso 1 1 calc R U . . .
C14 C 0.3877(5) 0.4535(3) 0.1405(3) 0.0343(12) Uani 1 1 d . . . . .
C15 C 0.3400(5) 0.4057(3) 0.1804(4) 0.0376(13) Uani 1 1 d . . . . .
C16 C 0.2295(5) 0.3884(4) 0.1509(4) 0.0466(16) Uani 1 1 d . . . . .
H16 H 0.201305 0.356166 0.178925 0.056 Uiso 1 1 calc R U . . .
C17 C 0.1583(5) 0.4169(4) 0.0813(4) 0.0486(16) Uani 1 1 d . . . . .
C18 C 0.2021(5) 0.4677(4) 0.0453(4) 0.0492(17) Uani 1 1 d . . . . .
H18 H 0.156544 0.490234 0.000366 0.059 Uiso 1 1 calc R U . . .
C19 C 0.3147(5) 0.4870(3) 0.0743(3) 0.0385(14) Uani 1 1 d . . . . .
C20 C 0.0386(6) 0.3939(5) 0.0499(5) 0.067(2) Uani 1 1 d . . . . .
H20A H 0.004258 0.415475 -0.000626 0.100 Uiso 1 1 calc R U . . .
H20B H 0.001291 0.408996 0.085601 0.100 Uiso 1 1 calc R U . . .
H20C H 0.034607 0.342594 0.044765 0.100 Uiso 1 1 calc R U . . .
C21 C 0.4037(5) 0.3669(3) 0.2559(4) 0.0449(15) Uani 1 1 d . . . . .
H21A H 0.351182 0.342628 0.275598 0.054 Uiso 1 1 calc R U . . .
H21B H 0.448601 0.330279 0.242898 0.054 Uiso 1 1 calc R U . . .
C22 C 0.4171(5) 0.4746(3) 0.3390(4) 0.0392(14) Uani 1 1 d . . . . .
H22A H 0.437256 0.479557 0.395602 0.047 Uiso 1 1 calc R U . . .
H22B H 0.338509 0.466093 0.318439 0.047 Uiso 1 1 calc R U . . .
C23 C 0.4435(5) 0.5444(3) 0.3046(4) 0.0364(13) Uani 1 1 d . . . . .
H23A H 0.408646 0.544442 0.247976 0.044 Uiso 1 1 calc R U . . .
H23B H 0.415115 0.584801 0.326096 0.044 Uiso 1 1 calc R U . . .
C24 C 0.5124(6) 0.3630(4) 0.3898(4) 0.0498(17) Uani 1 1 d . . . . .
H24A H 0.538274 0.318367 0.374281 0.060 Uiso 1 1 calc R U . . .
H24B H 0.449751 0.352078 0.406649 0.060 Uiso 1 1 calc R U . . .
C25 C 0.6031(6) 0.3948(4) 0.4584(4) 0.0529(18) Uani 1 1 d D . . . .
C26 C 0.3459(6) 0.5460(4) 0.0346(4) 0.0568(19) Uani 1 1 d . . . . .
H26 H 0.290920 0.566320 -0.007241 0.068 Uiso 1 1 calc R U . . .
C27 C 0.5588(8) 0.6667(6) 0.0459(7) 0.043(3) Uani 0.677(19) 1 d D U P A 1
H27A H 0.589938 0.697178 0.014840 0.052 Uiso 0.677(19) 1 calc R U P A 1
H27B H 0.540680 0.696046 0.084610 0.052 Uiso 0.677(19) 1 calc R U P A 1
C28 C 0.4585(7) 0.6286(5) -0.0056(6) 0.045(3) Uani 0.677(19) 1 d D U P A 1
H28A H 0.471996 0.606279 -0.050397 0.053 Uiso 0.677(19) 1 calc R U P A 1
H28B H 0.396048 0.660692 -0.023967 0.053 Uiso 0.677(19) 1 calc R U P A 1
C27A C 0.5622(17) 0.6515(16) 0.0191(14) 0.050(9) Uani 0.323(19) 1 d D . P A 2
H27C H 0.591914 0.698872 0.016365 0.060 Uiso 0.323(19) 1 calc R U P A 2
H27D H 0.549023 0.627374 -0.030938 0.060 Uiso 0.323(19) 1 calc R U P A 2
C28A C 0.4598(17) 0.6555(11) 0.0409(16) 0.055(7) Uiso 0.323(19) 1 d D . P A 2
H28C H 0.399234 0.676554 -0.000581 0.066 Uiso 0.323(19) 1 calc R U P A 2
H28D H 0.471074 0.681782 0.089448 0.066 Uiso 0.323(19) 1 calc R U P A 2
N1S N 0.1987(10) 0.7897(8) 0.4678(13) 0.207(9) Uani 1 1 d . . . . .
C1S C 0.0829(12) 0.6880(8) 0.3924(9) 0.141(5) Uani 1 1 d . . . . .
H1SA H 0.031622 0.674520 0.418694 0.211 Uiso 1 1 calc R U . . .
H1SB H 0.128025 0.647470 0.390311 0.211 Uiso 1 1 calc R U . . .
H1SC H 0.043376 0.703552 0.339964 0.211 Uiso 1 1 calc R U . . .
C2S C 0.1508(11) 0.7450(7) 0.4344(11) 0.119(5) Uani 1 1 d . . . . .
H3 H 0.598(5) 0.305(2) 0.226(5) 0.179 Uiso 1 1 d D U . . .
H6 H 0.738(4) 0.439(4) 0.4670(9) 0.179 Uiso 1 1 d D U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 1.843(6) . ?
Ni1 N2 1.847(5) . ?
Ni1 O1 1.875(4) . ?
Ni1 O4 1.899(4) . ?
Ni1 Dy1 3.2640(7) . ?
Dy1 O2 2.261(4) . ?
Dy1 O5 2.263(4) . ?
Dy1 O1 2.387(4) . ?
Dy1 O6 2.421(4) . ?
Dy1 O3 2.445(4) . ?
Dy1 O4 2.457(4) . ?
Dy1 N3 2.542(5) . ?
Dy1 N1 2.545(5) . ?
Dy2 O5 2.254(4) . ?
Dy2 O2 2.258(4) . ?
Dy2 O8B 2.381(5) . ?
Dy2 O5C 2.442(5) . ?
Dy2 O6C 2.454(4) . ?
Dy2 O6A 2.487(5) . ?
Dy2 O5A 2.495(5) . ?
Dy2 O7C 2.521(4) . ?
Dy2 O7A 2.553(5) . ?
O1 C1 1.359(7) . ?
O2 C10 1.419(7) . ?
O3 C12 1.450(7) . ?
O3 H3 0.851(9) . ?
O4 C14 1.357(7) . ?
O5 C23 1.419(7) . ?
O5A N5 1.258(9) . ?
O5B N5 1.226(8) . ?
O5C N5 1.254(9) . ?
O6 C25 1.449(7) . ?
O6 H6 0.859(10) . ?
O6A N6 1.270(7) . ?
O6B N6 1.206(7) . ?
O6C N6 1.264(7) . ?
O7A N7 1.262(7) . ?
O7B N7 1.210(7) . ?
O7C N7 1.245(7) . ?
O8A N8 1.224(8) . ?
O8B N8 1.265(7) . ?
O8C N8 1.202(7) . ?
N1 C9 1.485(8) . ?
N1 C8 1.487(8) . ?
N1 C11 1.496(8) . ?
N2 C13 1.285(8) . ?
N2 C27 1.495(10) . ?
N2 C27A 1.498(16) . ?
N3 C21 1.485(8) . ?
N3 C24 1.487(7) . ?
N3 C22 1.496(8) . ?
N4 C26 1.272(9) . ?
N4 C28 1.518(10) . ?
N4 C28A 1.57(2) . ?
C1 C6 1.397(8) . ?
C1 C2 1.407(8) . ?
C2 C3 1.407(9) . ?
C2 C8 1.497(8) . ?
C3 C4 1.378(9) . ?
C3 H3A 0.9300 . ?
C4 C5 1.367(9) . ?
C4 C7 1.519(9) . ?
C5 C6 1.417(8) . ?
C5 H5A 0.9300 . ?
C6 C13 1.438(8) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.527(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 C19 1.402(8) . ?
C14 C15 1.403(8) . ?
C15 C16 1.383(9) . ?
C15 C21 1.521(9) . ?
C16 C17 1.395(10) . ?
C16 H16 0.9300 . ?
C17 C18 1.366(10) . ?
C17 C20 1.519(9) . ?
C18 C19 1.417(9) . ?
C18 H18 0.9300 . ?
C19 C26 1.436(9) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 C23 1.525(8) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 C25 1.516(9) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C26 H26 0.9300 . ?
C27 C28 1.500(11) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C27A C28A 1.492(18) . ?
C27A H27C 0.9700 . ?
C27A H27D 0.9700 . ?
C28A H28C 0.9700 . ?
C28A H28D 0.9700 . ?
N1S C2S 1.093(18) . ?
C1S C2S 1.426(19) . ?
C1S H1SA 0.9600 . ?
C1S H1SB 0.9600 . ?
C1S H1SC 0.9600 . ?

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 84.5(2) . . ?
N4 Ni1 O1 173.9(2) . . ?
N2 Ni1 O1 95.11(19) . . ?
N4 Ni1 O4 95.7(2) . . ?
N2 Ni1 O4 173.7(2) . . ?
O1 Ni1 O4 85.38(16) . . ?
N4 Ni1 Dy1 137.77(18) . . ?
N2 Ni1 Dy1 128.54(17) . . ?
O1 Ni1 Dy1 46.20(11) . . ?
O4 Ni1 Dy1 48.44(11) . . ?
O2 Dy1 O5 71.22(13) . . ?
O2 Dy1 O1 84.81(14) . . ?
O5 Dy1 O1 107.03(13) . . ?
O2 Dy1 O6 75.92(14) . . ?
O5 Dy1 O6 85.67(14) . . ?
O1 Dy1 O6 152.23(13) . . ?
O2 Dy1 O3 135.39(14) . . ?
O5 Dy1 O3 148.97(15) . . ?
O1 Dy1 O3 93.18(16) . . ?
O6 Dy1 O3 86.94(16) . . ?
O2 Dy1 O4 130.90(13) . . ?
O5 Dy1 O4 82.63(13) . . ?
O1 Dy1 O4 63.76(13) . . ?
O6 Dy1 O4 143.72(13) . . ?
O3 Dy1 O4 85.73(14) . . ?
O2 Dy1 N3 129.02(15) . . ?
O5 Dy1 N3 71.31(15) . . ?
O1 Dy1 N3 139.13(14) . . ?
O6 Dy1 N3 67.98(15) . . ?
O3 Dy1 N3 77.97(16) . . ?
O4 Dy1 N3 75.74(14) . . ?
O2 Dy1 N1 70.94(15) . . ?
O5 Dy1 N1 141.18(15) . . ?
O1 Dy1 N1 77.82(14) . . ?
O6 Dy1 N1 77.09(15) . . ?
O3 Dy1 N1 65.14(15) . . ?
O4 Dy1 N1 130.17(14) . . ?
N3 Dy1 N1 129.94(15) . . ?
O2 Dy1 Ni1 98.76(10) . . ?
O5 Dy1 Ni1 81.89(10) . . ?
O1 Dy1 Ni1 34.54(9) . . ?
O6 Dy1 Ni1 167.50(10) . . ?
O3 Dy1 Ni1 104.41(12) . . ?
O4 Dy1 Ni1 35.34(9) . . ?
N3 Dy1 Ni1 108.78(11) . . ?
N1 Dy1 Ni1 112.21(11) . . ?
O5 Dy2 O2 71.45(13) . . ?
O5 Dy2 O8B 84.06(16) . . ?
O2 Dy2 O8B 82.97(18) . . ?
O5 Dy2 O5C 127.36(18) . . ?
O2 Dy2 O5C 87.20(18) . . ?
O8B Dy2 O5C 141.6(2) . . ?
O5 Dy2 O6C 151.45(15) . . ?
O2 Dy2 O6C 133.59(15) . . ?
O8B Dy2 O6C 86.01(19) . . ?
O5C Dy2 O6C 74.35(19) . . ?
O5 Dy2 O6A 147.43(14) . . ?
O2 Dy2 O6A 82.07(14) . . ?
O8B Dy2 O6A 73.97(16) . . ?
O5C Dy2 O6A 68.0(2) . . ?
O6C Dy2 O6A 51.59(15) . . ?
O5 Dy2 O5A 78.16(18) . . ?
O2 Dy2 O5A 83.37(17) . . ?
O8B Dy2 O5A 160.3(2) . . ?
O5C Dy2 O5A 51.3(2) . . ?
O6C Dy2 O5A 113.69(19) . . ?
O6A Dy2 O5A 117.98(19) . . ?
O5 Dy2 O7C 79.39(14) . . ?
O2 Dy2 O7C 142.20(15) . . ?
O8B Dy2 O7C 70.35(17) . . ?
O5C Dy2 O7C 130.20(19) . . ?
O6C Dy2 O7C 72.06(15) . . ?
O6A Dy2 O7C 113.96(15) . . ?
O5A Dy2 O7C 113.96(17) . . ?
O5 Dy2 O7A 85.75(15) . . ?
O2 Dy2 O7A 146.35(16) . . ?
O8B Dy2 O7A 119.77(18) . . ?
O5C Dy2 O7A 87.5(2) . . ?
O6C Dy2 O7A 76.15(17) . . ?
O6A Dy2 O7A 125.96(16) . . ?
O5A Dy2 O7A 67.60(18) . . ?
O7C Dy2 O7A 49.44(15) . . ?
C1 O1 Ni1 125.3(3) . . ?
C1 O1 Dy1 126.1(3) . . ?
Ni1 O1 Dy1 99.26(15) . . ?
C10 O2 Dy2 128.6(3) . . ?
C10 O2 Dy1 122.7(3) . . ?
Dy2 O2 Dy1 108.62(15) . . ?
C12 O3 Dy1 123.1(4) . . ?
C12 O3 H3 108.2(16) . . ?
Dy1 O3 H3 128.2(17) . . ?
C14 O4 Ni1 125.2(3) . . ?
C14 O4 Dy1 134.5(3) . . ?
Ni1 O4 Dy1 96.23(15) . . ?
C23 O5 Dy2 135.2(3) . . ?
C23 O5 Dy1 115.8(3) . . ?
Dy2 O5 Dy1 108.69(15) . . ?
N5 O5A Dy2 94.6(4) . . ?
N5 O5C Dy2 97.3(5) . . ?
C25 O6 Dy1 122.2(4) . . ?
C25 O6 H6 105.8(19) . . ?
Dy1 O6 H6 126(2) . . ?
N6 O6A Dy2 95.3(3) . . ?
N6 O6C Dy2 97.0(3) . . ?
N7 O7A Dy2 96.4(4) . . ?
N7 O7C Dy2 98.5(4) . . ?
N8 O8B Dy2 132.2(4) . . ?
C9 N1 C8 112.6(5) . . ?
C9 N1 C11 109.3(5) . . ?
C8 N1 C11 108.1(5) . . ?
C9 N1 Dy1 107.5(3) . . ?
C8 N1 Dy1 112.6(4) . . ?
C11 N1 Dy1 106.6(4) . . ?
C13 N2 C27 118.4(6) . . ?
C13 N2 C27A 116.8(10) . . ?
C13 N2 Ni1 128.3(4) . . ?
C27 N2 Ni1 111.9(5) . . ?
C27A N2 Ni1 114.1(10) . . ?
C21 N3 C24 105.2(5) . . ?
C21 N3 C22 112.3(5) . . ?
C24 N3 C22 109.5(5) . . ?
C21 N3 Dy1 112.7(4) . . ?
C24 N3 Dy1 108.3(4) . . ?
C22 N3 Dy1 108.6(3) . . ?
C26 N4 C28 116.7(6) . . ?
C26 N4 C28A 121.8(9) . . ?
C26 N4 Ni1 125.9(5) . . ?
C28 N4 Ni1 115.2(5) . . ?
C28A N4 Ni1 108.7(9) . . ?
O5B N5 O5C 121.5(8) . . ?
O5B N5 O5A 121.7(8) . . ?
O5C N5 O5A 116.8(6) . . ?
O6B N6 O6C 121.9(6) . . ?
O6B N6 O6A 122.0(6) . . ?
O6C N6 O6A 116.1(5) . . ?
O7B N7 O7C 123.3(6) . . ?
O7B N7 O7A 121.1(6) . . ?
O7C N7 O7A 115.6(5) . . ?
O8C N8 O8A 122.0(7) . . ?
O8C N8 O8B 121.9(6) . . ?
O8A N8 O8B 116.1(6) . . ?
O1 C1 C6 123.2(5) . . ?
O1 C1 C2 119.0(5) . . ?
C6 C1 C2 117.8(5) . . ?
C1 C2 C3 119.7(6) . . ?
C1 C2 C8 121.1(6) . . ?
C3 C2 C8 119.3(5) . . ?
C4 C3 C2 122.4(6) . . ?
C4 C3 H3A 118.8 . . ?
C2 C3 H3A 118.8 . . ?
C5 C4 C3 118.0(6) . . ?
C5 C4 C7 121.4(6) . . ?
C3 C4 C7 120.6(6) . . ?
C4 C5 C6 121.6(6) . . ?
C4 C5 H5A 119.2 . . ?
C6 C5 H5A 119.2 . . ?
C1 C6 C5 120.4(5) . . ?
C1 C6 C13 123.5(5) . . ?
C5 C6 C13 116.1(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 113.9(5) . . ?
N1 C8 H8A 108.8 . . ?
C2 C8 H8A 108.8 . . ?
N1 C8 H8B 108.8 . . ?
C2 C8 H8B 108.8 . . ?
H8A C8 H8B 107.7 . . ?
N1 C9 C10 113.2(5) . . ?
N1 C9 H9A 108.9 . . ?
C10 C9 H9A 108.9 . . ?
N1 C9 H9B 108.9 . . ?
C10 C9 H9B 108.9 . . ?
H9A C9 H9B 107.8 . . ?
O2 C10 C9 110.9(5) . . ?
O2 C10 H10A 109.5 . . ?
C9 C10 H10A 109.5 . . ?
O2 C10 H10B 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 108.0 . . ?
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 107.5(5) . . ?
O3 C12 H12A 110.2 . . ?
C11 C12 H12A 110.2 . . ?
O3 C12 H12B 110.2 . . ?
C11 C12 H12B 110.2 . . ?
H12A C12 H12B 108.5 . . ?
N2 C13 C6 123.7(6) . . ?
N2 C13 H13 118.2 . . ?
C6 C13 H13 118.2 . . ?
O4 C14 C19 122.4(5) . . ?
O4 C14 C15 121.8(5) . . ?
C19 C14 C15 115.8(5) . . ?
C16 C15 C14 121.0(6) . . ?
C16 C15 C21 114.9(6) . . ?
C14 C15 C21 124.0(5) . . ?
C15 C16 C17 123.3(6) . . ?
C15 C16 H16 118.3 . . ?
C17 C16 H16 118.3 . . ?
C18 C17 C16 116.0(6) . . ?
C18 C17 C20 122.8(7) . . ?
C16 C17 C20 121.2(7) . . ?
C17 C18 C19 122.0(6) . . ?
C17 C18 H18 119.0 . . ?
C19 C18 H18 119.0 . . ?
C14 C19 C18 121.4(6) . . ?
C14 C19 C26 123.1(6) . . ?
C18 C19 C26 115.4(6) . . ?
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 116.8(5) . . ?
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 112.6(5) . . ?
N3 C22 H22A 109.1 . . ?
C23 C22 H22A 109.1 . . ?
N3 C22 H22B 109.1 . . ?
C23 C22 H22B 109.1 . . ?
H22A C22 H22B 107.8 . . ?
O5 C23 C22 109.7(5) . . ?
O5 C23 H23A 109.7 . . ?
C22 C23 H23A 109.7 . . ?
O5 C23 H23B 109.7 . . ?
C22 C23 H23B 109.7 . . ?
H23A C23 H23B 108.2 . . ?
N3 C24 C25 113.3(5) . . ?
N3 C24 H24A 108.9 . . ?
C25 C24 H24A 108.9 . . ?
N3 C24 H24B 108.9 . . ?
C25 C24 H24B 108.9 . . ?
H24A C24 H24B 107.7 . . ?
O6 C25 C24 106.9(5) . . ?
N4 C26 C19 126.2(6) . . ?
N4 C26 H26 116.9 . . ?
C19 C26 H26 116.9 . . ?
N2 C27 C28 105.2(8) . . ?
N2 C27 H27A 110.7 . . ?
C28 C27 H27A 110.7 . . ?
N2 C27 H27B 110.7 . . ?
C28 C27 H27B 110.7 . . ?
H27A C27 H27B 108.8 . . ?
C27 C28 N4 100.9(8) . . ?
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 . . ?
C28A C27A N2 102.5(14) . . ?
C28A C27A H27C 111.3 . . ?
N2 C27A H27C 111.3 . . ?
C28A C27A H27D 111.3 . . ?
N2 C27A H27D 111.3 . . ?
H27C C27A H27D 109.2 . . ?
C27A C28A N4 99.1(17) . . ?
C27A C28A H28C 112.0 . . ?
N4 C28A H28C 112.0 . . ?
C27A C28A H28D 112.0 . . ?
N4 C28A H28D 112.0 . . ?
H28C C28A H28D 109.6 . . ?
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 176.6(16) . . ?

_refine_diff_density_max         1.598
_refine_diff_density_min         -0.859
_refine_diff_density_rms         0.137



