# Supplementary Information (SI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2024

####################################################################### 
# 
# 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_Structure1-lk17a3
_database_code_depnum_ccdc_archive 'CCDC 2343756'
loop_
_audit_author_name
_audit_author_address
'Miroslava Litecka'
;Department of Materials Chemistry, Institute of Inorganic Chemistry of the Czech Academy of Scien
Czech Republic
;
_audit_update_record             
;
2024-09-23 deposited with the CCDC.	2024-09-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C19 H22 Ce N5 Ni O14'
_chemical_formula_weight         743.24

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ce Ce -1.8482 9.6596 '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                   7.8894(2)
_cell_length_b                   11.3473(2)
_cell_length_c                   14.4942(2)
_cell_angle_alpha                93.7230(10)
_cell_angle_beta                 92.398(2)
_cell_angle_gamma                101.789(2)
_cell_volume                     1265.50(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    10936
_cell_measurement_theta_min      3.0750
_cell_measurement_theta_max      77.1350

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.951
_exptl_crystal_F_000             738
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.090
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    15.378
_shelx_estimated_absorpt_T_min   0.338
_shelx_estimated_absorpt_T_max   0.459
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.369
_exptl_absorpt_correction_T_max  0.558
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.73a (Rigaku Oxford Diffraction, 2022)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            14635
_diffrn_reflns_av_unetI/netI     0.0420
_diffrn_reflns_av_R_equivalents  0.0470
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.060
_diffrn_reflns_theta_max         67.490
_diffrn_reflns_theta_full        67.490
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             4559
_reflns_number_gt                4418
_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       'CrysAlisPro 1.171.42.73a (Rigaku OD, 2022)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.73a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.73a (Rigaku OD, 2022)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 The final difference map contained 
 high peaks (highest of 2.50 e per A3) 
 and high holes (highest of -1.67 e per A3);
 these are situated near the Ce1 atoms. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0857P)²+1.3050P] 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         4559
_refine_ls_number_parameters     405
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0452
_refine_ls_R_factor_gt           0.0444
_refine_ls_wR_factor_ref         0.1237
_refine_ls_wR_factor_gt          0.1230
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_restrained_S_all      1.111
_refine_ls_shift/su_max          0.001
_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
Ce1 Ce 0.62865(3) 0.20950(2) 0.26199(2) 0.02653(13) Uani 1 1 d . . . . .
Ni1 Ni 0.77177(11) 0.52022(8) 0.25509(6) 0.0285(2) Uani 1 1 d . . . . .
O1 O 0.4621(5) 0.2017(3) 0.0869(2) 0.0317(8) Uani 1 1 d . . . . .
O2 O 0.6488(5) 0.3954(3) 0.1740(2) 0.0313(8) Uani 1 1 d . . . . .
O3 O 0.6891(5) 0.4140(3) 0.3432(2) 0.0317(8) Uani 1 1 d . . . . .
O4 O 0.5131(5) 0.2515(3) 0.4404(2) 0.0326(8) Uani 1 1 d . . . . .
O5 O 0.5005(6) 0.0127(4) 0.3336(3) 0.0406(9) Uani 1 1 d . . . . .
O6 O 0.5326(6) -0.0081(4) 0.1865(3) 0.0381(9) Uani 1 1 d . . . . .
O7 O 0.4919(9) -0.1653(4) 0.2671(3) 0.0674(17) Uani 1 1 d . . . . .
O8 O 0.8315(5) 0.1928(3) 0.4020(3) 0.0339(8) Uani 1 1 d . . . . .
O9 O 0.8595(5) 0.0682(4) 0.2872(3) 0.0395(9) Uani 1 1 d . . . . .
O10 O 1.0599(7) 0.1125(5) 0.3998(4) 0.0604(13) Uani 1 1 d . . . . .
O11 O 0.8110(5) 0.1826(3) 0.1199(2) 0.0339(8) Uani 1 1 d . . . . .
O12 O 0.9553(5) 0.3011(4) 0.2321(2) 0.0345(8) Uani 1 1 d . . . . .
O13 O 1.0908(5) 0.2434(4) 0.1147(3) 0.0386(9) Uani 1 1 d . . . . .
O14 O 0.3109(5) 0.1988(5) 0.2605(3) 0.0466(11) Uani 1 1 d D . . . .
H14A H 0.264(10) 0.239(7) 0.224(4) 0.070 Uiso 1 1 d D U . . .
H14B H 0.241(8) 0.184(8) 0.302(4) 0.070 Uiso 1 1 d D U . . .
N1 N 0.8556(7) 0.6211(4) 0.1648(3) 0.0407(11) Uani 1 1 d . . . . .
N2 N 0.8916(7) 0.6409(4) 0.3393(3) 0.0392(11) Uani 1 1 d . . . . .
N3 N 0.5053(8) -0.0573(4) 0.2628(3) 0.0416(12) Uani 1 1 d . . . . .
N4 N 0.9168(6) 0.1213(5) 0.3642(3) 0.0392(11) Uani 1 1 d . . . . .
N5 N 0.9551(6) 0.2428(4) 0.1543(3) 0.0322(9) Uani 1 1 d . . . . .
C2 C 0.5402(7) 0.2898(5) 0.0321(4) 0.0315(11) Uani 1 1 d . . . . .
C17 C 0.7003(7) 0.4396(5) 0.4347(3) 0.0295(10) Uani 1 1 d . . . . .
C7 C 0.6417(7) 0.3938(5) 0.0815(4) 0.0313(11) Uani 1 1 d . . . . .
C16 C 0.6077(7) 0.3535(5) 0.4895(4) 0.0320(11) Uani 1 1 d . . . . .
C12 C 0.8006(7) 0.5468(5) 0.4790(4) 0.0320(11) Uani 1 1 d . . . . .
C6 C 0.7263(8) 0.4866(5) 0.0319(4) 0.0345(11) Uani 1 1 d . . . . .
C13 C 0.8070(8) 0.5645(5) 0.5762(4) 0.0357(12) Uani 1 1 d . . . . .
H13 H 0.875903 0.636436 0.606121 0.043 Uiso 1 1 calc R U . . .
C15 C 0.6141(8) 0.3733(5) 0.5848(4) 0.0351(11) Uani 1 1 d . . . . .
H15 H 0.549861 0.314955 0.621060 0.042 Uiso 1 1 calc R U . . .
C5 C 0.7113(8) 0.4772(5) -0.0659(4) 0.0397(13) Uani 1 1 d . . . . .
H5 H 0.770213 0.541075 -0.099309 0.048 Uiso 1 1 calc R U . . .
C4 C 0.6121(8) 0.3761(5) -0.1124(4) 0.0389(13) Uani 1 1 d . . . . .
H4 H 0.601560 0.370291 -0.178152 0.047 Uiso 1 1 calc R U . . .
C3 C 0.5259(8) 0.2811(5) -0.0637(4) 0.0359(12) Uani 1 1 d . . . . .
H3 H 0.457627 0.210965 -0.096304 0.043 Uiso 1 1 calc R U . . .
C1 C 0.3434(7) 0.1006(5) 0.0389(4) 0.0361(12) Uani 1 1 d . . . . .
H1A H 0.250458 0.129452 0.006101 0.054 Uiso 1 1 calc R U . . .
H1B H 0.293387 0.044149 0.083727 0.054 Uiso 1 1 calc R U . . .
H1C H 0.405797 0.059408 -0.005750 0.054 Uiso 1 1 calc R U . . .
C8 C 0.8318(8) 0.5978(5) 0.0772(4) 0.0400(13) Uani 1 1 d . . . . .
H8 H 0.879(10) 0.664(7) 0.036(5) 0.048 Uiso 1 1 d . U . . .
C11 C 0.8951(8) 0.6407(5) 0.4276(4) 0.0403(13) Uani 1 1 d . . . . .
H11 H 0.971(10) 0.702(7) 0.457(5) 0.048 Uiso 1 1 d . U . . .
C14 C 0.7167(8) 0.4810(5) 0.6277(4) 0.0392(13) Uani 1 1 d . . . . .
H14 H 0.722370 0.494791 0.693246 0.047 Uiso 1 1 calc R U . . .
C18 C 0.4259(8) 0.1594(5) 0.4959(4) 0.0398(12) Uani 1 1 d . . . . .
H18A H 0.511247 0.134044 0.537091 0.060 Uiso 1 1 calc R U . . .
H18B H 0.364651 0.089923 0.455431 0.060 Uiso 1 1 calc R U . . .
H18C H 0.342321 0.191642 0.533084 0.060 Uiso 1 1 calc R U . . .
C9A C 1.013(3) 0.7213(15) 0.2026(11) 0.030(4) Uani 0.364(16) 1 d . . P A 1
H9A H 1.119227 0.688749 0.211691 0.037 Uiso 0.364(16) 1 calc R U P A 1
H9B H 1.035652 0.788369 0.161471 0.037 Uiso 0.364(16) 1 calc R U P A 1
C10A C 0.947(3) 0.7603(17) 0.2946(13) 0.032(4) Uani 0.364(16) 1 d . . P A 1
H10A H 0.844530 0.798366 0.283814 0.038 Uiso 0.364(16) 1 calc R U P A 1
C19A C 1.084(2) 0.8438(14) 0.3469(11) 0.039(4) Uani 0.364(16) 1 d . . P A 1
H19A H 1.159437 0.798928 0.378899 0.058 Uiso 0.364(16) 1 calc R U P A 1
H19B H 1.034326 0.892615 0.392484 0.058 Uiso 0.364(16) 1 calc R U P A 1
H19C H 1.151752 0.896665 0.304885 0.058 Uiso 0.364(16) 1 calc R U P A 1
C9B C 0.9300(18) 0.7496(11) 0.2049(7) 0.039(3) Uani 0.636(16) 1 d . . P A 2
H9C H 0.830638 0.788545 0.219788 0.047 Uiso 0.636(16) 1 calc R U P A 2
C10B C 1.020(2) 0.7333(12) 0.2938(8) 0.042(3) Uani 0.636(16) 1 d . . P A 2
H10B H 1.050353 0.810287 0.332850 0.051 Uiso 0.636(16) 1 calc R U P A 2
H10C H 1.127820 0.703648 0.282520 0.051 Uiso 0.636(16) 1 calc R U P A 2
C19B C 1.0483(14) 0.8318(9) 0.1446(7) 0.045(3) Uani 0.636(16) 1 d . . P A 2
H19D H 1.099274 0.907909 0.180438 0.067 Uiso 0.636(16) 1 calc R U P A 2
H19E H 0.980712 0.848140 0.090418 0.067 Uiso 0.636(16) 1 calc R U P A 2
H19F H 1.140967 0.792043 0.124207 0.067 Uiso 0.636(16) 1 calc R U P A 2


_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
Ce1 O3 2.479(4) . ?
Ce1 O14 2.484(4) . ?
Ce1 O2 2.516(4) . ?
Ce1 O5 2.560(4) . ?
Ce1 O8 2.572(4) . ?
Ce1 O6 2.585(4) . ?
Ce1 O11 2.598(4) . ?
Ce1 O12 2.639(4) . ?
Ce1 O9 2.690(4) . ?
Ce1 O1 2.797(4) . ?
Ce1 O4 2.822(4) . ?
Ni1 N2 1.848(5) . ?
Ni1 N1 1.849(5) . ?
Ni1 O2 1.859(4) . ?
Ni1 O3 1.859(4) . ?
O1 C2 1.378(7) . ?
O1 C1 1.442(6) . ?
O2 C7 1.338(6) . ?
O3 C17 1.334(6) . ?
O4 C16 1.378(6) . ?
O4 C18 1.440(7) . ?
O5 N3 1.262(6) . ?
O6 N3 1.278(6) . ?
O7 N3 1.215(7) . ?
O8 N4 1.267(6) . ?
O9 N4 1.254(6) . ?
O10 N4 1.247(7) . ?
O11 N5 1.264(6) . ?
O12 N5 1.270(6) . ?
O13 N5 1.235(6) . ?
O14 H14A 0.84(2) . ?
O14 H14B 0.84(2) . ?
N1 C8 1.278(7) . ?
N1 C9B 1.523(12) . ?
N1 C9A 1.555(17) . ?
N2 C11 1.280(8) . ?
N2 C10B 1.509(13) . ?
N2 C10A 1.530(19) . ?
C2 C3 1.383(7) . ?
C2 C7 1.416(8) . ?
C17 C16 1.405(8) . ?
C17 C12 1.408(8) . ?
C7 C6 1.386(8) . ?
C16 C15 1.382(7) . ?
C12 C13 1.408(7) . ?
C12 C11 1.439(9) . ?
C6 C5 1.412(8) . ?
C6 C8 1.461(8) . ?
C13 C14 1.350(9) . ?
C13 H13 0.9500 . ?
C15 C14 1.411(8) . ?
C15 H15 0.9500 . ?
C5 C4 1.369(9) . ?
C5 H5 0.9500 . ?
C4 C3 1.401(9) . ?
C4 H4 0.9500 . ?
C3 H3 0.9500 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C8 H8 1.01(7) . ?
C11 H11 0.89(8) . ?
C14 H14 0.9500 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C9A C10A 1.52(3) . ?
C9A H9A 0.9900 . ?
C9A H9B 0.9900 . ?
C10A C19A 1.44(2) . ?
C10A H10A 1.0000 . ?
C19A H19A 0.9800 . ?
C19A H19B 0.9800 . ?
C19A H19C 0.9800 . ?
C9B C10B 1.486(17) . ?
C9B C19B 1.524(14) . ?
C9B H9C 1.0000 . ?
C10B H10B 0.9900 . ?
C10B H10C 0.9900 . ?
C19B H19D 0.9800 . ?
C19B H19E 0.9800 . ?
C19B H19F 0.9800 . ?

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
O3 Ce1 O14 91.54(15) . . ?
O3 Ce1 O2 58.75(12) . . ?
O14 Ce1 O2 87.12(15) . . ?
O3 Ce1 O5 125.70(12) . . ?
O14 Ce1 O5 74.22(16) . . ?
O2 Ce1 O5 160.59(14) . . ?
O3 Ce1 O8 75.83(12) . . ?
O14 Ce1 O8 127.16(13) . . ?
O2 Ce1 O8 124.22(12) . . ?
O5 Ce1 O8 73.00(13) . . ?
O3 Ce1 O6 173.48(12) . . ?
O14 Ce1 O6 82.74(16) . . ?
O2 Ce1 O6 123.74(12) . . ?
O5 Ce1 O6 49.67(12) . . ?
O8 Ce1 O6 105.14(12) . . ?
O3 Ce1 O11 115.71(12) . . ?
O14 Ce1 O11 126.93(12) . . ?
O2 Ce1 O11 72.63(12) . . ?
O5 Ce1 O11 114.39(12) . . ?
O8 Ce1 O11 104.13(12) . . ?
O6 Ce1 O11 70.48(13) . . ?
O3 Ce1 O12 75.16(12) . . ?
O14 Ce1 O12 156.82(15) . . ?
O2 Ce1 O12 69.78(12) . . ?
O5 Ce1 O12 128.96(13) . . ?
O8 Ce1 O12 68.60(12) . . ?
O6 Ce1 O12 111.26(13) . . ?
O11 Ce1 O12 48.81(11) . . ?
O3 Ce1 O9 118.27(13) . . ?
O14 Ce1 O9 139.95(15) . . ?
O2 Ce1 O9 130.31(13) . . ?
O5 Ce1 O9 66.79(14) . . ?
O8 Ce1 O9 48.41(12) . . ?
O6 Ce1 O9 65.46(13) . . ?
O11 Ce1 O9 65.76(12) . . ?
O12 Ce1 O9 62.74(12) . . ?
O3 Ce1 O1 112.77(12) . . ?
O14 Ce1 O1 64.48(12) . . ?
O2 Ce1 O1 58.28(11) . . ?
O5 Ce1 O1 107.38(12) . . ?
O8 Ce1 O1 166.55(12) . . ?
O6 Ce1 O1 67.55(12) . . ?
O11 Ce1 O1 63.12(11) . . ?
O12 Ce1 O1 102.80(11) . . ?
O9 Ce1 O1 118.82(11) . . ?
O3 Ce1 O4 58.37(11) . . ?
O14 Ce1 O4 67.46(12) . . ?
O2 Ce1 O4 110.13(11) . . ?
O5 Ce1 O4 67.91(11) . . ?
O8 Ce1 O4 62.25(11) . . ?
O6 Ce1 O4 116.14(12) . . ?
O11 Ce1 O4 165.57(12) . . ?
O12 Ce1 O4 117.93(11) . . ?
O9 Ce1 O4 104.34(12) . . ?
O1 Ce1 O4 130.82(11) . . ?
N2 Ni1 N1 86.1(2) . . ?
N2 Ni1 O2 177.90(19) . . ?
N1 Ni1 O2 96.01(19) . . ?
N2 Ni1 O3 95.47(19) . . ?
N1 Ni1 O3 177.9(2) . . ?
O2 Ni1 O3 82.43(16) . . ?
C2 O1 C1 115.7(4) . . ?
C2 O1 Ce1 114.2(3) . . ?
C1 O1 Ce1 127.2(3) . . ?
C7 O2 Ni1 125.7(3) . . ?
C7 O2 Ce1 123.9(3) . . ?
Ni1 O2 Ce1 104.60(15) . . ?
C17 O3 Ni1 126.0(3) . . ?
C17 O3 Ce1 126.2(3) . . ?
Ni1 O3 Ce1 106.00(16) . . ?
C16 O4 C18 115.2(4) . . ?
C16 O4 Ce1 114.0(3) . . ?
C18 O4 Ce1 125.1(3) . . ?
N3 O5 Ce1 96.8(3) . . ?
N3 O6 Ce1 95.2(3) . . ?
N4 O8 Ce1 98.7(3) . . ?
N4 O9 Ce1 93.4(3) . . ?
N5 O11 Ce1 97.7(3) . . ?
N5 O12 Ce1 95.6(3) . . ?
Ce1 O14 H14A 120(5) . . ?
Ce1 O14 H14B 131(5) . . ?
H14A O14 H14B 105(3) . . ?
C8 N1 C9B 120.3(6) . . ?
C8 N1 C9A 118.4(7) . . ?
C8 N1 Ni1 126.7(4) . . ?
C9B N1 Ni1 112.1(5) . . ?
C9A N1 Ni1 111.8(7) . . ?
C11 N2 C10B 120.0(6) . . ?
C11 N2 C10A 119.5(8) . . ?
C11 N2 Ni1 126.7(4) . . ?
C10B N2 Ni1 112.2(5) . . ?
C10A N2 Ni1 111.7(7) . . ?
O7 N3 O5 122.1(5) . . ?
O7 N3 O6 121.3(5) . . ?
O5 N3 O6 116.6(5) . . ?
O10 N4 O9 121.7(5) . . ?
O10 N4 O8 120.2(5) . . ?
O9 N4 O8 117.9(4) . . ?
O13 N5 O11 121.5(4) . . ?
O13 N5 O12 121.2(4) . . ?
O11 N5 O12 117.3(4) . . ?
O1 C2 C3 124.7(5) . . ?
O1 C2 C7 114.7(4) . . ?
C3 C2 C7 120.6(5) . . ?
O3 C17 C16 117.7(5) . . ?
O3 C17 C12 123.7(5) . . ?
C16 C17 C12 118.6(5) . . ?
O2 C7 C6 124.4(5) . . ?
O2 C7 C2 117.0(5) . . ?
C6 C7 C2 118.6(5) . . ?
O4 C16 C15 124.4(5) . . ?
O4 C16 C17 114.6(4) . . ?
C15 C16 C17 121.0(5) . . ?
C13 C12 C17 119.5(5) . . ?
C13 C12 C11 118.6(5) . . ?
C17 C12 C11 121.9(5) . . ?
C7 C6 C5 120.6(5) . . ?
C7 C6 C8 122.3(5) . . ?
C5 C6 C8 117.1(5) . . ?
C14 C13 C12 121.1(5) . . ?
C14 C13 H13 119.4 . . ?
C12 C13 H13 119.4 . . ?
C16 C15 C14 119.4(5) . . ?
C16 C15 H15 120.3 . . ?
C14 C15 H15 120.3 . . ?
C4 C5 C6 120.0(5) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
C5 C4 C3 120.4(5) . . ?
C5 C4 H4 119.8 . . ?
C3 C4 H4 119.8 . . ?
C2 C3 C4 119.9(5) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 H3 120.1 . . ?
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C8 C6 124.8(5) . . ?
N1 C8 H8 118(4) . . ?
C6 C8 H8 117(4) . . ?
N2 C11 C12 125.5(5) . . ?
N2 C11 H11 114(5) . . ?
C12 C11 H11 120(5) . . ?
C13 C14 C15 120.4(5) . . ?
C13 C14 H14 119.8 . . ?
C15 C14 H14 119.8 . . ?
O4 C18 H18A 109.5 . . ?
O4 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
O4 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C10A C9A N1 100.3(14) . . ?
C10A C9A H9A 111.7 . . ?
N1 C9A H9A 111.7 . . ?
C10A C9A H9B 111.7 . . ?
N1 C9A H9B 111.7 . . ?
H9A C9A H9B 109.5 . . ?
C19A C10A C9A 109.1(18) . . ?
C19A C10A N2 113.3(15) . . ?
C9A C10A N2 102.9(14) . . ?
C19A C10A H10A 110.4 . . ?
C9A C10A H10A 110.4 . . ?
N2 C10A H10A 110.4 . . ?
C10A C19A H19A 109.5 . . ?
C10A C19A H19B 109.5 . . ?
H19A C19A H19B 109.5 . . ?
C10A C19A H19C 109.5 . . ?
H19A C19A H19C 109.5 . . ?
H19B C19A H19C 109.5 . . ?
C10B C9B N1 103.9(10) . . ?
C10B C9B C19B 111.9(10) . . ?
N1 C9B C19B 117.0(9) . . ?
C10B C9B H9C 107.9 . . ?
N1 C9B H9C 107.9 . . ?
C19B C9B H9C 107.9 . . ?
C9B C10B N2 104.6(10) . . ?
C9B C10B H10B 110.8 . . ?
N2 C10B H10B 110.8 . . ?
C9B C10B H10C 110.8 . . ?
N2 C10B H10C 110.8 . . ?
H10B C10B H10C 108.9 . . ?
C9B C19B H19D 109.5 . . ?
C9B C19B H19E 109.5 . . ?
H19D C19B H19E 109.5 . . ?
C9B C19B H19F 109.5 . . ?
H19D C19B H19F 109.5 . . ?
H19E C19B H19F 109.5 . . ?

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
N1 Ni1 O2 C7 1.3(4) . . . . ?
O3 Ni1 O2 C7 -177.3(4) . . . . ?
N1 Ni1 O2 Ce1 155.2(2) . . . . ?
O3 Ni1 O2 Ce1 -23.44(16) . . . . ?
N2 Ni1 O3 C17 9.5(4) . . . . ?
O2 Ni1 O3 C17 -170.5(4) . . . . ?
N2 Ni1 O3 Ce1 -156.0(2) . . . . ?
O2 Ni1 O3 Ce1 23.98(17) . . . . ?
N2 Ni1 N1 C8 177.4(6) . . . . ?
O2 Ni1 N1 C8 -2.5(6) . . . . ?
N2 Ni1 N1 C9B -14.2(7) . . . . ?
O2 Ni1 N1 C9B 165.9(7) . . . . ?
N2 Ni1 N1 C9A 17.8(9) . . . . ?
O2 Ni1 N1 C9A -162.2(9) . . . . ?
N1 Ni1 N2 C11 177.9(6) . . . . ?
O3 Ni1 N2 C11 -3.5(6) . . . . ?
N1 Ni1 N2 C10B -14.4(8) . . . . ?
O3 Ni1 N2 C10B 164.2(8) . . . . ?
N1 Ni1 N2 C10A 14.8(10) . . . . ?
O3 Ni1 N2 C10A -166.6(10) . . . . ?
Ce1 O5 N3 O7 163.7(6) . . . . ?
Ce1 O5 N3 O6 -13.3(6) . . . . ?
Ce1 O6 N3 O7 -163.9(6) . . . . ?
Ce1 O6 N3 O5 13.2(5) . . . . ?
Ce1 O9 N4 O10 -161.8(5) . . . . ?
Ce1 O9 N4 O8 12.5(5) . . . . ?
Ce1 O8 N4 O10 161.2(5) . . . . ?
Ce1 O8 N4 O9 -13.2(5) . . . . ?
Ce1 O11 N5 O13 170.8(4) . . . . ?
Ce1 O11 N5 O12 -8.0(5) . . . . ?
Ce1 O12 N5 O13 -171.0(4) . . . . ?
Ce1 O12 N5 O11 7.8(5) . . . . ?
C1 O1 C2 C3 -6.8(7) . . . . ?
Ce1 O1 C2 C3 155.4(4) . . . . ?
C1 O1 C2 C7 173.6(5) . . . . ?
Ce1 O1 C2 C7 -24.1(5) . . . . ?
Ni1 O3 C17 C16 170.6(4) . . . . ?
Ce1 O3 C17 C16 -26.8(6) . . . . ?
Ni1 O3 C17 C12 -10.1(7) . . . . ?
Ce1 O3 C17 C12 152.5(4) . . . . ?
Ni1 O2 C7 C6 0.0(7) . . . . ?
Ce1 O2 C7 C6 -149.1(4) . . . . ?
Ni1 O2 C7 C2 -180.0(4) . . . . ?
Ce1 O2 C7 C2 31.0(6) . . . . ?
O1 C2 C7 O2 -0.5(7) . . . . ?
C3 C2 C7 O2 179.9(5) . . . . ?
O1 C2 C7 C6 179.5(5) . . . . ?
C3 C2 C7 C6 -0.1(8) . . . . ?
C18 O4 C16 C15 -3.7(8) . . . . ?
Ce1 O4 C16 C15 -158.8(4) . . . . ?
C18 O4 C16 C17 176.5(5) . . . . ?
Ce1 O4 C16 C17 21.4(5) . . . . ?
O3 C17 C16 O4 -0.7(7) . . . . ?
C12 C17 C16 O4 180.0(5) . . . . ?
O3 C17 C16 C15 179.5(5) . . . . ?
C12 C17 C16 C15 0.2(8) . . . . ?
O3 C17 C12 C13 -178.7(5) . . . . ?
C16 C17 C12 C13 0.6(8) . . . . ?
O3 C17 C12 C11 2.5(8) . . . . ?
C16 C17 C12 C11 -178.2(5) . . . . ?
O2 C7 C6 C5 180.0(5) . . . . ?
C2 C7 C6 C5 0.0(8) . . . . ?
O2 C7 C6 C8 -0.8(9) . . . . ?
C2 C7 C6 C8 179.2(5) . . . . ?
C17 C12 C13 C14 -0.8(8) . . . . ?
C11 C12 C13 C14 178.0(6) . . . . ?
O4 C16 C15 C14 179.5(5) . . . . ?
C17 C16 C15 C14 -0.7(8) . . . . ?
C7 C6 C5 C4 0.3(9) . . . . ?
C8 C6 C5 C4 -179.0(6) . . . . ?
C6 C5 C4 C3 -0.5(9) . . . . ?
O1 C2 C3 C4 -179.6(5) . . . . ?
C7 C2 C3 C4 -0.1(8) . . . . ?
C5 C4 C3 C2 0.4(9) . . . . ?
C9B N1 C8 C6 -165.1(9) . . . . ?
C9A N1 C8 C6 160.9(11) . . . . ?
Ni1 N1 C8 C6 2.5(10) . . . . ?
C7 C6 C8 N1 -0.5(10) . . . . ?
C5 C6 C8 N1 178.7(6) . . . . ?
C10B N2 C11 C12 -169.0(9) . . . . ?
C10A N2 C11 C12 159.7(12) . . . . ?
Ni1 N2 C11 C12 -2.2(10) . . . . ?
C13 C12 C11 N2 -174.8(6) . . . . ?
C17 C12 C11 N2 4.0(10) . . . . ?
C12 C13 C14 C15 0.3(9) . . . . ?
C16 C15 C14 C13 0.5(9) . . . . ?
C8 N1 C9A C10A 154.0(12) . . . . ?
Ni1 N1 C9A C10A -44.5(16) . . . . ?
N1 C9A C10A C19A 172.8(14) . . . . ?
N1 C9A C10A N2 52.2(17) . . . . ?
C11 N2 C10A C19A 34(2) . . . . ?
Ni1 N2 C10A C19A -161.1(13) . . . . ?
C11 N2 C10A C9A 152.1(12) . . . . ?
Ni1 N2 C10A C9A -43.4(18) . . . . ?
C8 N1 C9B C10B -151.8(10) . . . . ?
Ni1 N1 C9B C10B 38.9(13) . . . . ?
C8 N1 C9B C19B -27.9(15) . . . . ?
Ni1 N1 C9B C19B 162.8(8) . . . . ?
N1 C9B C10B N2 -47.2(15) . . . . ?
C19B C9B C10B N2 -174.5(10) . . . . ?
C11 N2 C10B C9B -152.0(10) . . . . ?
Ni1 N2 C10B C9B 39.4(14) . . . . ?

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
_geom_hbond_publ_flag
O14 H14A O13 0.84(2) 2.06(5) 2.816(6) 149(9) 1_455 yes
O14 H14A N5 0.84(2) 2.61(6) 3.288(6) 139(7) 1_455 yes
O14 H14B O10 0.84(2) 2.13(3) 2.959(7) 170(8) 1_455 yes
C15 H15 O7 0.95 2.41 3.299(7) 156.3 2_656 yes
C3 H3 O6 0.95 2.59 3.408(7) 144.5 2_655 yes
C3 H3 O7 0.95 2.56 3.135(7) 119.2 2_655 yes
C1 H1A O13 0.98 2.51 3.012(7) 111.6 1_455 yes
C1 H1B O6 0.98 2.54 3.025(7) 110.2 . yes
C8 H8 O13 1.01(7) 2.49(8) 3.420(7) 154(6) 2_765 yes
C11 H11 O8 0.89(8) 2.59(8) 3.407(7) 153(6) 2_766 yes
C18 H18A O5 0.98 2.58 3.351(7) 135.7 2_656 yes
C18 H18B O5 0.98 2.32 2.943(7) 120.8 . yes
C18 H18B O10 0.98 2.57 3.082(8) 112.5 1_455 yes

_refine_diff_density_max         2.502
_refine_diff_density_min         -1.674
_refine_diff_density_rms         0.139



####################################################################### 
# 
# 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_Structure2-lk17b
_database_code_depnum_ccdc_archive 'CCDC 2343757'
loop_
_audit_author_name
_audit_author_address
'Miroslava Litecka'
;Department of Materials Chemistry, Institute of Inorganic Chemistry of the Czech Academy of Scien
Czech Republic
;
_audit_update_record             
;
2024-09-23 deposited with the CCDC.	2024-09-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C21 H28 Ce N5 Ni O15'
_chemical_formula_weight         789.31

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Ce Ce -1.8482 9.6596 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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'

_cell_length_a                   8.87460(10)
_cell_length_b                   16.0480(2)
_cell_length_c                   10.07710(10)
_cell_angle_alpha                90
_cell_angle_beta                 91.8440(10)
_cell_angle_gamma                90
_cell_volume                     1434.43(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    13395
_cell_measurement_theta_min      2.7630
_cell_measurement_theta_max      77.4630

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.827
_exptl_crystal_F_000             790
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.460
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.210
_exptl_absorpt_coefficient_mu    13.635
_shelx_estimated_absorpt_T_min   0.062
_shelx_estimated_absorpt_T_max   0.162
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.010
_exptl_absorpt_correction_T_max  0.130
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.73a (Rigaku Oxford Diffraction, 2022)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            13419
_diffrn_reflns_av_unetI/netI     0.0489
_diffrn_reflns_av_R_equivalents  0.0630
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         4.390
_diffrn_reflns_theta_max         77.891
_diffrn_reflns_theta_full        67.500
_diffrn_measured_fraction_theta_max 0.935
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.935
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.890
_diffrn_reflns_point_group_measured_fraction_full 0.978
_reflns_number_total             5473
_reflns_number_gt                5445
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.837
_reflns_Friedel_fraction_max     0.843
_reflns_Friedel_fraction_full    0.959

_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'CrysAlisPro 1.171.42.73a (Rigaku OD, 2022)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.73a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.73a (Rigaku OD, 2022)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1448P)²] 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_abs_structure_details 
;
 Refined as an inversion twin.

 The final difference map contained 
 high peaks (highest of 3.22 e per A3) 
 and high holes (highest of -2.32 e per A3);
 these are situated near the Ce1 and Ni1 atoms. 

;
_refine_ls_abs_structure_Flack   0.017(6)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         5473
_refine_ls_number_parameters     390
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0622
_refine_ls_R_factor_gt           0.0621
_refine_ls_wR_factor_ref         0.1580
_refine_ls_wR_factor_gt          0.1577
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.000
_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
Ce1 Ce 0.24141(4) 0.55081(4) 0.80276(4) 0.0193(2) Uani 1 1 d . . . . .
Ni1 Ni 0.53979(16) 0.48768(9) 0.59257(15) 0.0180(3) Uani 1 1 d . . . . .
N1 N 0.5889(9) 0.3776(5) 0.5091(8) 0.0214(15) Uani 1 1 d . . . . .
N2 N 0.7124(7) 0.5513(6) 0.5138(6) 0.0196(13) Uani 1 1 d . . . . .
N3 N -0.0737(9) 0.5928(5) 0.8939(8) 0.0230(16) Uani 1 1 d . . . . .
N4 N 0.1354(9) 0.6441(6) 0.5571(9) 0.0260(17) Uani 1 1 d . . . . .
N5 N 0.4069(9) 0.5058(5) 1.0631(9) 0.0251(16) Uani 1 1 d . . . . .
O4 O 0.3813(8) 0.6840(5) 0.8883(7) 0.0236(15) Uani 1 1 d . . . . .
O3 O 0.4698(8) 0.5891(4) 0.6949(6) 0.0211(13) Uani 1 1 d . . . . .
O2 O 0.3569(7) 0.4375(4) 0.6814(6) 0.0196(12) Uani 1 1 d . . . . .
O1 O 0.1578(8) 0.3981(5) 0.8568(7) 0.0244(13) Uani 1 1 d . . . . .
O5 O 0.0402(8) 0.6337(5) 0.9384(8) 0.0324(17) Uani 1 1 d . . . . .
O6 O -0.0497(7) 0.5419(5) 0.7977(6) 0.0232(13) Uani 1 1 d . . . . .
O7 O -0.1979(8) 0.6005(5) 0.9388(7) 0.0310(16) Uani 1 1 d . . . . .
O8 O 0.1489(9) 0.6797(5) 0.6681(9) 0.0326(16) Uani 1 1 d . . . . .
O9 O 0.1510(7) 0.5649(4) 0.5588(6) 0.0226(14) Uani 1 1 d . . . . .
O10 O 0.1097(10) 0.6816(5) 0.4530(9) 0.0362(18) Uani 1 1 d . . . . .
O11 O 0.2759(8) 0.5360(5) 1.0661(7) 0.0287(16) Uani 1 1 d . . . . .
O12 O 0.4555(8) 0.4876(5) 0.9494(7) 0.0293(15) Uani 1 1 d . . . . .
O13 O 0.4849(9) 0.4928(5) 1.1642(7) 0.0321(16) Uani 1 1 d . . . . .
O14 O 0.4040(7) 0.5261(4) 0.4272(5) 0.0255(14) Uani 1 1 d DG . . . .
H14A H 0.317624 0.511881 0.458794 0.038 Uiso 1 1 d DG U . . .
H14B H 0.399450 0.509040 0.345229 0.038 Uiso 1 1 d DG U . . .
O15 O 0.6739(5) 0.4537(4) 0.7652(5) 0.0223(13) Uani 1 1 d DG . . . .
H15A H 0.755066 0.479981 0.759648 0.033 Uiso 1 1 d DG U . . .
H15B H 0.644151 0.462864 0.841924 0.033 Uiso 1 1 d DG U . . .
C1 C 0.0337(8) 0.3756(8) 0.9392(9) 0.037(3) Uani 1 1 d G . . . .
H1A H 0.073052 0.349530 1.021168 0.055 Uiso 1 1 calc R U . . .
H1B H -0.032644 0.336339 0.891194 0.055 Uiso 1 1 calc R U . . .
H1C H -0.023276 0.425793 0.961160 0.055 Uiso 1 1 calc R U . . .
C2 C 0.2464(9) 0.3335(8) 0.8111(9) 0.022(2) Uani 1 1 d . . . . .
C3 C 0.2326(12) 0.2518(7) 0.8549(9) 0.028(2) Uani 1 1 d . . . . .
H3 H 0.159877 0.237382 0.918154 0.034 Uiso 1 1 calc R U . . .
C4 C 0.3288(12) 0.1909(6) 0.8034(10) 0.028(2) Uani 1 1 d . . . . .
H4 H 0.324378 0.135160 0.834941 0.034 Uiso 1 1 calc R U . . .
C5 C 0.4290(11) 0.2115(6) 0.7078(10) 0.0235(18) Uani 1 1 d . . . . .
H5 H 0.490130 0.169282 0.671235 0.028 Uiso 1 1 calc R U . . .
C6 C 0.4429(11) 0.2941(6) 0.6629(9) 0.0214(17) Uani 1 1 d . . . . .
C7 C 0.3516(11) 0.3575(6) 0.7161(9) 0.0194(17) Uani 1 1 d . . . . .
C8 C 0.5462(10) 0.3074(6) 0.5573(10) 0.0238(18) Uani 1 1 d . . . . .
H8 H 0.587514 0.258787 0.518839 0.029 Uiso 1 1 calc R U . . .
C9 C 0.6819(10) 0.3738(6) 0.3919(9) 0.0209(17) Uani 1 1 d . . . . .
H9B H 0.620845 0.393456 0.314181 0.025 Uiso 1 1 calc R U . . .
H9A H 0.708277 0.314785 0.375670 0.025 Uiso 1 1 calc R U . . .
C10 C 0.8278(10) 0.4247(6) 0.4009(9) 0.0207(17) Uani 1 1 d . . . . .
C11 C 0.7932(11) 0.5189(6) 0.3995(9) 0.0213(17) Uani 1 1 d . . . . .
H11A H 0.889707 0.549446 0.393988 0.026 Uiso 1 1 calc R U . . .
H11B H 0.732635 0.531674 0.317752 0.026 Uiso 1 1 calc R U . . .
C12 C 0.7474(10) 0.6276(6) 0.5474(9) 0.0209(17) Uani 1 1 d . . . . .
H12 H 0.825725 0.652966 0.499596 0.025 Uiso 1 1 calc R U . . .
C13 C 0.6806(11) 0.6780(6) 0.6490(10) 0.0251(19) Uani 1 1 d . . . . .
C14 C 0.7520(10) 0.7556(7) 0.6741(11) 0.024(2) Uani 1 1 d . . . . .
H14 H 0.836960 0.770927 0.624481 0.029 Uiso 1 1 calc R U . . .
C15 C 0.6998(11) 0.8100(7) 0.7705(10) 0.0269(19) Uani 1 1 d . . . . .
H15 H 0.747272 0.862317 0.785389 0.032 Uiso 1 1 calc R U . . .
C16 C 0.5763(12) 0.7862(6) 0.8448(10) 0.0256(19) Uani 1 1 d . . . . .
H16 H 0.542510 0.821377 0.913559 0.031 Uiso 1 1 calc R U . . .
C17 C 0.5048(10) 0.7128(6) 0.8187(10) 0.0227(18) Uani 1 1 d . . . . .
C18 C 0.5506(11) 0.6573(6) 0.7196(9) 0.0224(18) Uani 1 1 d . . . . .
C19 C 0.3277(11) 0.7386(6) 0.9906(10) 0.0250(19) Uani 1 1 d . . . . .
H19B H 0.294329 0.791447 0.950633 0.038 Uiso 1 1 calc R U . . .
H19C H 0.409492 0.749313 1.056085 0.038 Uiso 1 1 calc R U . . .
H19A H 0.243130 0.712214 1.034433 0.038 Uiso 1 1 calc R U . . .
C20 C 0.9122(11) 0.4083(7) 0.2741(10) 0.028(2) Uani 1 1 d . . . . .
H20A H 0.850198 0.426253 0.197167 0.042 Uiso 1 1 calc R U . . .
H20C H 0.933512 0.348552 0.266837 0.042 Uiso 1 1 calc R U . . .
H20B H 1.007253 0.439425 0.276914 0.042 Uiso 1 1 calc R U . . .
C21 C 0.9260(10) 0.3994(7) 0.5220(10) 0.0255(19) Uani 1 1 d . . . . .
H21B H 0.938665 0.338761 0.522999 0.038 Uiso 1 1 calc R U . . .
H21C H 0.877274 0.417138 0.603241 0.038 Uiso 1 1 calc R U . . .
H21A H 1.024961 0.426188 0.517352 0.038 Uiso 1 1 calc R 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
Ce1 O3 2.410(7) . ?
Ce1 O2 2.436(6) . ?
Ce1 O9 2.572(6) . ?
Ce1 O12 2.577(7) . ?
Ce1 O6 2.587(6) . ?
Ce1 O8 2.593(8) . ?
Ce1 O4 2.605(8) . ?
Ce1 O1 2.623(7) . ?
Ce1 O5 2.642(7) . ?
Ce1 O11 2.672(7) . ?
Ni1 N1 2.011(8) . ?
Ni1 N2 2.024(8) . ?
Ni1 O3 2.035(7) . ?
Ni1 O2 2.044(6) . ?
Ni1 O14 2.117(5) . ?
Ni1 O15 2.146(5) . ?
N1 C8 1.289(14) . ?
N1 C9 1.463(12) . ?
N2 C12 1.306(13) . ?
N2 C11 1.471(11) . ?
N3 O7 1.211(11) . ?
N3 O5 1.275(11) . ?
N3 O6 1.291(11) . ?
N4 O10 1.225(13) . ?
N4 O8 1.258(13) . ?
N4 O9 1.278(11) . ?
N5 O13 1.230(12) . ?
N5 O11 1.261(11) . ?
N5 O12 1.271(11) . ?
O4 C17 1.399(12) . ?
O4 C19 1.445(12) . ?
O3 C18 1.327(12) . ?
O2 C7 1.332(11) . ?
O1 C2 1.388(13) . ?
O1 C1 1.446(8) . ?
O14 H14A 0.8701 . ?
O14 H14B 0.8699 . ?
O15 H15A 0.8378 . ?
O15 H15B 0.8383 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.389(16) . ?
C2 C7 1.413(13) . ?
C3 C4 1.409(15) . ?
C3 H3 0.9500 . ?
C4 C5 1.372(15) . ?
C4 H4 0.9500 . ?
C5 C6 1.406(14) . ?
C5 H5 0.9500 . ?
C6 C7 1.417(13) . ?
C6 C8 1.443(14) . ?
C8 H8 0.9500 . ?
C9 C10 1.532(12) . ?
C9 H9B 0.9900 . ?
C9 H9A 0.9900 . ?
C10 C20 1.525(12) . ?
C10 C21 1.532(13) . ?
C10 C11 1.542(12) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.446(13) . ?
C12 H12 0.9500 . ?
C13 C18 1.415(14) . ?
C13 C14 1.417(14) . ?
C14 C15 1.396(15) . ?
C14 H14 0.9500 . ?
C15 C16 1.400(15) . ?
C15 H15 0.9500 . ?
C16 C17 1.360(14) . ?
C16 H16 0.9500 . ?
C17 C18 1.408(14) . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C19 H19A 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20C 0.9800 . ?
C20 H20B 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C21 H21A 0.9800 . ?

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
O3 Ce1 O2 65.8(2) . . ?
O3 Ce1 O9 77.7(2) . . ?
O2 Ce1 O9 73.1(2) . . ?
O3 Ce1 O12 75.1(2) . . ?
O2 Ce1 O12 71.3(2) . . ?
O9 Ce1 O12 141.7(2) . . ?
O3 Ce1 O6 149.2(2) . . ?
O2 Ce1 O6 112.6(2) . . ?
O9 Ce1 O6 72.9(2) . . ?
O12 Ce1 O6 135.0(2) . . ?
O3 Ce1 O8 79.5(2) . . ?
O2 Ce1 O8 117.6(2) . . ?
O9 Ce1 O8 49.1(2) . . ?
O12 Ce1 O8 146.0(3) . . ?
O6 Ce1 O8 74.6(2) . . ?
O3 Ce1 O4 62.7(2) . . ?
O2 Ce1 O4 125.1(2) . . ?
O9 Ce1 O4 112.0(2) . . ?
O12 Ce1 O4 78.4(2) . . ?
O6 Ce1 O4 121.1(2) . . ?
O8 Ce1 O4 70.0(2) . . ?
O3 Ce1 O1 125.4(2) . . ?
O2 Ce1 O1 62.2(2) . . ?
O9 Ce1 O1 101.5(2) . . ?
O12 Ce1 O1 73.8(2) . . ?
O6 Ce1 O1 70.3(2) . . ?
O8 Ce1 O1 140.1(2) . . ?
O4 Ce1 O1 146.4(2) . . ?
O3 Ce1 O5 134.2(2) . . ?
O2 Ce1 O5 159.7(2) . . ?
O9 Ce1 O5 104.8(2) . . ?
O12 Ce1 O5 113.5(2) . . ?
O6 Ce1 O5 49.2(2) . . ?
O8 Ce1 O5 70.2(3) . . ?
O4 Ce1 O5 74.8(2) . . ?
O1 Ce1 O5 99.4(2) . . ?
O3 Ce1 O11 113.5(2) . . ?
O2 Ce1 O11 113.3(2) . . ?
O9 Ce1 O11 168.4(2) . . ?
O12 Ce1 O11 48.4(2) . . ?
O6 Ce1 O11 95.6(2) . . ?
O8 Ce1 O11 128.0(2) . . ?
O4 Ce1 O11 72.9(2) . . ?
O1 Ce1 O11 74.6(2) . . ?
O5 Ce1 O11 65.7(2) . . ?
N1 Ni1 N2 95.9(3) . . ?
N1 Ni1 O3 171.4(3) . . ?
N2 Ni1 O3 92.5(3) . . ?
N1 Ni1 O2 91.3(3) . . ?
N2 Ni1 O2 172.8(3) . . ?
O3 Ni1 O2 80.4(3) . . ?
N1 Ni1 O14 93.0(3) . . ?
N2 Ni1 O14 87.9(3) . . ?
O3 Ni1 O14 89.5(3) . . ?
O2 Ni1 O14 91.1(2) . . ?
N1 Ni1 O15 89.7(3) . . ?
N2 Ni1 O15 92.2(2) . . ?
O3 Ni1 O15 87.9(3) . . ?
O2 Ni1 O15 88.4(2) . . ?
O14 Ni1 O15 177.3(3) . . ?
C8 N1 C9 116.6(8) . . ?
C8 N1 Ni1 122.7(7) . . ?
C9 N1 Ni1 120.7(6) . . ?
C12 N2 C11 114.6(8) . . ?
C12 N2 Ni1 123.2(6) . . ?
C11 N2 Ni1 121.6(6) . . ?
O7 N3 O5 122.5(8) . . ?
O7 N3 O6 121.2(8) . . ?
O5 N3 O6 116.3(8) . . ?
O10 N4 O8 123.3(9) . . ?
O10 N4 O9 121.1(9) . . ?
O8 N4 O9 115.7(8) . . ?
O13 N5 O11 122.7(8) . . ?
O13 N5 O12 120.6(8) . . ?
O11 N5 O12 116.7(8) . . ?
C17 O4 C19 116.0(8) . . ?
C17 O4 Ce1 118.5(6) . . ?
C19 O4 Ce1 124.7(6) . . ?
C18 O3 Ni1 125.6(6) . . ?
C18 O3 Ce1 125.6(6) . . ?
Ni1 O3 Ce1 107.4(3) . . ?
C7 O2 Ni1 122.0(6) . . ?
C7 O2 Ce1 124.7(6) . . ?
Ni1 O2 Ce1 106.2(3) . . ?
C2 O1 C1 117.0(8) . . ?
C2 O1 Ce1 117.5(6) . . ?
C1 O1 Ce1 125.3(7) . . ?
N3 O5 Ce1 95.8(5) . . ?
N3 O6 Ce1 98.0(5) . . ?
N4 O8 Ce1 97.0(6) . . ?
N4 O9 Ce1 97.5(5) . . ?
N5 O11 Ce1 95.0(5) . . ?
N5 O12 Ce1 99.3(6) . . ?
Ni1 O14 H14A 97.0 . . ?
Ni1 O14 H14B 131.6 . . ?
H14A O14 H14B 104.5 . . ?
Ni1 O15 H15A 105.9 . . ?
Ni1 O15 H15B 121.4 . . ?
H15A O15 H15B 105.7 . . ?
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O1 C2 C3 122.9(8) . . ?
O1 C2 C7 114.5(9) . . ?
C3 C2 C7 122.7(10) . . ?
C2 C3 C4 118.5(9) . . ?
C2 C3 H3 120.8 . . ?
C4 C3 H3 120.8 . . ?
C5 C4 C3 120.3(10) . . ?
C5 C4 H4 119.8 . . ?
C3 C4 H4 119.8 . . ?
C4 C5 C6 121.3(9) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 H5 119.4 . . ?
C5 C6 C7 119.9(9) . . ?
C5 C6 C8 116.2(9) . . ?
C7 C6 C8 123.9(9) . . ?
O2 C7 C2 118.1(9) . . ?
O2 C7 C6 124.6(9) . . ?
C2 C7 C6 117.3(9) . . ?
N1 C8 C6 127.5(9) . . ?
N1 C8 H8 116.2 . . ?
C6 C8 H8 116.2 . . ?
N1 C9 C10 115.3(8) . . ?
N1 C9 H9B 108.4 . . ?
C10 C9 H9B 108.4 . . ?
N1 C9 H9A 108.4 . . ?
C10 C9 H9A 108.4 . . ?
H9B C9 H9A 107.5 . . ?
C20 C10 C9 107.2(8) . . ?
C20 C10 C21 109.8(8) . . ?
C9 C10 C21 111.3(8) . . ?
C20 C10 C11 105.4(8) . . ?
C9 C10 C11 110.8(8) . . ?
C21 C10 C11 112.0(8) . . ?
N2 C11 C10 116.1(8) . . ?
N2 C11 H11A 108.3 . . ?
C10 C11 H11A 108.3 . . ?
N2 C11 H11B 108.3 . . ?
C10 C11 H11B 108.3 . . ?
H11A C11 H11B 107.4 . . ?
N2 C12 C13 127.5(9) . . ?
N2 C12 H12 116.3 . . ?
C13 C12 H12 116.3 . . ?
C18 C13 C14 119.0(9) . . ?
C18 C13 C12 125.7(9) . . ?
C14 C13 C12 115.3(9) . . ?
C15 C14 C13 121.1(9) . . ?
C15 C14 H14 119.4 . . ?
C13 C14 H14 119.4 . . ?
C14 C15 C16 119.0(9) . . ?
C14 C15 H15 120.5 . . ?
C16 C15 H15 120.5 . . ?
C17 C16 C15 120.1(9) . . ?
C17 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C16 C17 O4 123.9(9) . . ?
C16 C17 C18 122.8(9) . . ?
O4 C17 C18 113.3(8) . . ?
O3 C18 C17 119.2(9) . . ?
O3 C18 C13 122.9(9) . . ?
C17 C18 C13 117.8(9) . . ?
O4 C19 H19B 109.5 . . ?
O4 C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O4 C19 H19A 109.5 . . ?
H19B C19 H19A 109.5 . . ?
H19C C19 H19A 109.5 . . ?
C10 C20 H20A 109.5 . . ?
C10 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
C10 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20C C20 H20B 109.5 . . ?
C10 C21 H21B 109.5 . . ?
C10 C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C10 C21 H21A 109.5 . . ?
H21B C21 H21A 109.5 . . ?
H21C C21 H21A 109.5 . . ?

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
O7 N3 O5 Ce1 171.0(8) . . . . ?
O6 N3 O5 Ce1 -8.7(9) . . . . ?
O7 N3 O6 Ce1 -170.7(8) . . . . ?
O5 N3 O6 Ce1 9.0(9) . . . . ?
O10 N4 O8 Ce1 -171.3(8) . . . . ?
O9 N4 O8 Ce1 8.4(8) . . . . ?
O10 N4 O9 Ce1 171.2(8) . . . . ?
O8 N4 O9 Ce1 -8.5(8) . . . . ?
O13 N5 O11 Ce1 173.7(8) . . . . ?
O12 N5 O11 Ce1 -7.4(8) . . . . ?
O13 N5 O12 Ce1 -173.3(8) . . . . ?
O11 N5 O12 Ce1 7.7(9) . . . . ?
C1 O1 C2 C3 -8.6(13) . . . . ?
Ce1 O1 C2 C3 166.7(7) . . . . ?
C1 O1 C2 C7 171.3(8) . . . . ?
Ce1 O1 C2 C7 -13.5(10) . . . . ?
O1 C2 C3 C4 -179.4(9) . . . . ?
C7 C2 C3 C4 0.8(15) . . . . ?
C2 C3 C4 C5 -2.9(15) . . . . ?
C3 C4 C5 C6 2.7(16) . . . . ?
C4 C5 C6 C7 -0.4(15) . . . . ?
C4 C5 C6 C8 -176.9(9) . . . . ?
Ni1 O2 C7 C2 160.8(6) . . . . ?
Ce1 O2 C7 C2 14.5(11) . . . . ?
Ni1 O2 C7 C6 -20.2(12) . . . . ?
Ce1 O2 C7 C6 -166.5(7) . . . . ?
O1 C2 C7 O2 0.7(12) . . . . ?
C3 C2 C7 O2 -179.5(8) . . . . ?
O1 C2 C7 C6 -178.4(8) . . . . ?
C3 C2 C7 C6 1.4(14) . . . . ?
C5 C6 C7 O2 179.3(8) . . . . ?
C8 C6 C7 O2 -4.5(15) . . . . ?
C5 C6 C7 C2 -1.6(13) . . . . ?
C8 C6 C7 C2 174.6(9) . . . . ?
C9 N1 C8 C6 -173.4(9) . . . . ?
Ni1 N1 C8 C6 9.2(14) . . . . ?
C5 C6 C8 N1 -172.6(9) . . . . ?
C7 C6 C8 N1 11.1(16) . . . . ?
C8 N1 C9 C10 -129.2(9) . . . . ?
Ni1 N1 C9 C10 48.2(10) . . . . ?
N1 C9 C10 C20 176.5(8) . . . . ?
N1 C9 C10 C21 56.4(10) . . . . ?
N1 C9 C10 C11 -69.0(10) . . . . ?
C12 N2 C11 C10 147.4(8) . . . . ?
Ni1 N2 C11 C10 -41.2(10) . . . . ?
C20 C10 C11 N2 -179.3(8) . . . . ?
C9 C10 C11 N2 65.1(10) . . . . ?
C21 C10 C11 N2 -60.0(11) . . . . ?
C11 N2 C12 C13 175.6(9) . . . . ?
Ni1 N2 C12 C13 4.5(12) . . . . ?
N2 C12 C13 C18 -8.8(15) . . . . ?
N2 C12 C13 C14 173.3(9) . . . . ?
C18 C13 C14 C15 2.5(15) . . . . ?
C12 C13 C14 C15 -179.4(9) . . . . ?
C13 C14 C15 C16 1.2(16) . . . . ?
C14 C15 C16 C17 -3.0(16) . . . . ?
C15 C16 C17 O4 179.7(9) . . . . ?
C15 C16 C17 C18 1.0(15) . . . . ?
C19 O4 C17 C16 1.8(13) . . . . ?
Ce1 O4 C17 C16 172.6(7) . . . . ?
C19 O4 C17 C18 -179.4(8) . . . . ?
Ce1 O4 C17 C18 -8.6(10) . . . . ?
Ni1 O3 C18 C17 -163.8(6) . . . . ?
Ce1 O3 C18 C17 1.5(12) . . . . ?
Ni1 O3 C18 C13 17.3(12) . . . . ?
Ce1 O3 C18 C13 -177.3(6) . . . . ?
C16 C17 C18 O3 -176.2(9) . . . . ?
O4 C17 C18 O3 5.0(12) . . . . ?
C16 C17 C18 C13 2.7(14) . . . . ?
O4 C17 C18 C13 -176.1(8) . . . . ?
C14 C13 C18 O3 174.5(9) . . . . ?
C12 C13 C18 O3 -3.3(15) . . . . ?
C14 C13 C18 C17 -4.4(13) . . . . ?
C12 C13 C18 C17 177.8(9) . . . . ?

_refine_diff_density_max         3.225
_refine_diff_density_min         -2.320
_refine_diff_density_rms         0.204



