#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/2/24/11/2241111.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2241111
loop_
_publ_author_name
'Bezzubov, Stanislav I.'
'Doljenko, Vladimir D.'
'Churakov, Andrei V.'
'Zharinova, Irina S.'
'Kiselev, Yuri M.'
_publ_section_title
;
 Crystal structure of an unknown solvate of
 dodecakis(μ₂-alaninato-1:2κ²O:N,O)cerium(III)hexanickel(II)
 aquatris(hydroxido-κO)tris(nitrato-κ²O,O')cerate(III)
;
_journal_coeditor_code           WM5213
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m183
_journal_page_last               m184
_journal_paper_doi               10.1107/S2056989015017132
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac
'[Ce1 Ni6 (C3 H6 N1 O2)12] [Ce (N O3)3 (O H)3 (H2 O)]'
_chemical_formula_moiety         'C36 H72 Ce N12 Ni6 O24 3+, Ce H5 N3 O13 3-'
_chemical_formula_sum            'C36 H77 Ce2 N15 Ni6 O37'
_chemical_formula_weight         1944.63
_chemical_name_systematic
;Dodecakis(μ₂-alaninato-1:2κ²O:N,O)cerium(III)hexanickel(II)
aquatris(hydroxido-κO)tris(nitrato-κ²O,O')cerate(III)
;
_space_group_IT_number           146
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'R 3'
_symmetry_space_group_name_H-M   'R 3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   14.6418(4)
_cell_length_b                   14.6418(4)
_cell_length_c                   31.7767(19)
_cell_measurement_reflns_used    9898
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.505
_cell_measurement_theta_min      2.283
_cell_volume                     5899.7(4)
_computing_cell_refinement
;
SAINT (Bruker, 2008)
;
_computing_data_collection
;
APEX2 (Bruker, 2008)
;
_computing_data_reduction
;
SAINT (Bruker, 2008)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXTL (Sheldrick, 2008)
;
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0211
_diffrn_reflns_av_sigmaI/netI    0.0214
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            21829
_diffrn_reflns_theta_full        29.00
_diffrn_reflns_theta_max         29.00
_diffrn_reflns_theta_min         1.73
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    2.623
_exptl_absorpt_correction_T_max  0.4201
_exptl_absorpt_correction_T_min  0.4201
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2008)
;
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.642
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2934
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.40
_platon_squeeze_details
;
The refinement using the SQUEEZE procedure resulted in a total potential solvent
accessible void volume of 1020.6 Å³ and an electron count of 437. 12-15
disordered solvent ethanol and 6-9 H2O molecules were removed from the cell.
;
_refine_diff_density_max         0.569
_refine_diff_density_min         -0.686
_refine_ls_abs_structure_details
;
Flack (1983), 3493 Friedel pairs
;
_refine_ls_abs_structure_Flack   -0.012(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     327
_refine_ls_number_reflns         6978
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0259
_refine_ls_R_factor_gt           0.0247
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0434P)²+4.4547P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0646
_refine_ls_wR_factor_ref         0.0655
_reflns_number_gt                6734
_reflns_number_total             6978
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            wm5213sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        5899.7(6)
_cod_original_sg_symbol_H-M      'R 3'
_cod_database_code               2241111
_cod_database_fobs_code          2241111
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_disorder_assembly
_atom_site_disorder_group
Ce Ce1 0.6667 2.3333 -1.143417(9) 0.03086(6) Uani d S 1 3 . .
Ce Ce2 1.0000 2.0000 -1.058354(6) 0.02110(5) Uani d S 1 3 . .
Ni Ni1 1.22355(3) 2.18294(3) -1.125638(10) 0.02623(8) Uani d . 1 1 C .
Ni Ni2 1.04234(3) 2.22458(3) -0.991516(11) 0.03043(9) Uani d . 1 1 C .
O O1 0.53783(17) 2.31437(18) -1.08711(7) 0.0354(5) Uani d . 1 1 . .
H H1 0.4768 2.2597 -1.0881 0.053 Uiso d R 1 1 . .
O O2 0.9922(2) 2.4685(3) -1.17180(10) 0.0583(8) Uani d . 1 1 . .
O O3 0.6667 2.3333 -1.22069(16) 0.0798(17) Uani d S 1 3 . .
H H3 0.7213 2.3777 -1.2341 0.096 Uiso d PR 0.3333 1 . .
H H2 0.6121 2.2889 -1.2341 0.096 Uiso d PR 0.3333 1 . .
O O5 0.83829(19) 2.33357(19) -1.15778(8) 0.0441(5) Uani d . 1 1 . .
O O6 0.8541(2) 2.4859(2) -1.17100(9) 0.0484(6) Uani d . 1 1 . .
O O11 0.95267(16) 2.15480(15) -1.04388(6) 0.0252(4) Uani d . 1 1 C .
O O12 1.12234(16) 2.02412(17) -1.12577(6) 0.0268(4) Uani d . 1 1 C .
O O13 1.15557(16) 2.20363(16) -1.07328(6) 0.0274(4) Uani d . 1 1 C .
O O14 1.09798(16) 2.12172(17) -0.99153(6) 0.0299(4) Uani d . 1 1 . .
O O15 1.1670(2) 2.3264(2) -1.02855(8) 0.0402(6) Uani d . 1 1 C .
O O16 0.9167(2) 2.1220(2) -0.95514(7) 0.0446(6) Uani d . 1 1 . .
O O17 1.32725(16) 2.16186(16) -1.08770(6) 0.0286(4) Uani d . 1 1 . .
O O18 1.12072(18) 2.20121(19) -1.16376(7) 0.0362(5) Uani d . 1 1 . .
N N1 0.8977(2) 2.4307(2) -1.16730(9) 0.0407(6) Uani d . 1 1 . .
N N11 1.3169(3) 2.3429(2) -1.12060(12) 0.0541(9) Uani d . 1 1 . .
H H11B 1.3868 2.3617 -1.1229 0.065 Uiso calc R 1 1 A 3
H H11C 1.3012 2.3757 -1.1418 0.065 Uiso calc R 1 1 A 3
N N12 1.2828(2) 2.1486(2) -1.17775(8) 0.0328(5) Uani d . 1 1 . .
H H12E 1.2995 2.1995 -1.1980 0.039 Uiso calc R 1 1 C .
H H12D 1.3432 2.1473 -1.1708 0.039 Uiso calc R 1 1 . .
N N13 1.1359(3) 2.2836(3) -0.93873(9) 0.0460(7) Uani d . 1 1 . .
H H13A 1.1661 2.3558 -0.9378 0.055 Uiso calc R 1 1 B 1
H H13B 1.0962 2.2556 -0.9148 0.055 Uiso calc R 1 1 B 1
N N14 0.9681(2) 2.3129(2) -0.99455(9) 0.0375(6) Uani d . 1 1 . .
H H14A 0.9169 2.2909 -0.9741 0.045 Uiso calc R 1 1 . .
H H14B 1.0163 2.3829 -0.9899 0.045 Uiso calc R 1 1 . .
C C1 1.1303(2) 1.9766(2) -1.15825(9) 0.0290(5) Uani d . 1 1 . .
C C2 1.2482(4) 1.9884(4) -1.21822(13) 0.0582(12) Uani d . 1 1 . .
H H2A 1.2934 2.0342 -1.2409 0.087 Uiso calc R 1 1 C .
H H2B 1.1908 1.9234 -1.2303 0.087 Uiso calc R 1 1 . .
H H2C 1.2900 1.9710 -1.1992 0.087 Uiso calc R 1 1 . .
C C3 1.2025(3) 2.0449(3) -1.19394(9) 0.0370(7) Uani d . 1 1 C .
H H3A 1.1575 2.0578 -1.2140 0.044 Uiso calc R 1 1 . .
C C4 1.3104(6) 2.4840(5) -1.0800(4) 0.069(3) Uani d P 0.608(14) 1 C 3
H H4A 1.3773 2.5341 -1.0934 0.104 Uiso calc PR 0.608(14) 1 C 3
H H4B 1.3104 2.5057 -1.0508 0.104 Uiso calc PR 0.608(14) 1 C 3
H H4C 1.2519 2.4830 -1.0953 0.104 Uiso calc PR 0.608(14) 1 C 3
C C6 1.2977(9) 2.3741(8) -1.0806(4) 0.0300(17) Uani d P 0.608(14) 1 C 3
H H6A 1.3546 2.3787 -1.0617 0.036 Uiso calc PR 0.608(14) 1 C 3
C C41 1.2506(9) 2.4577(8) -1.1104(4) 0.053(3) Uani d P 0.392(14) 1 C 4
H H41A 1.3097 2.5160 -1.1252 0.080 Uiso calc PR 0.392(14) 1 C 4
H H41B 1.2183 2.4858 -1.0912 0.080 Uiso calc PR 0.392(14) 1 C 4
H H41C 1.1980 2.4109 -1.1309 0.080 Uiso calc PR 0.392(14) 1 C 4
C C61 1.2894(14) 2.3979(13) -1.0862(6) 0.034(3) Uani d P 0.392(14) 1 C 4
H H61A 1.3514 2.4445 -1.0682 0.041 Uiso calc PR 0.392(14) 1 C 4
C C5 0.9200(3) 2.3002(2) -1.03646(10) 0.0339(6) Uani d . 1 1 . .
H H5A 0.8506 2.2970 -1.0332 0.041 Uiso calc R 1 1 . .
C C7 0.9018(2) 2.1977(2) -1.05742(9) 0.0256(5) Uani d . 1 1 . .
C C8 1.1977(2) 2.2971(2) -1.06015(10) 0.0327(6) Uani d . 1 1 . .
C C9 0.9906(3) 2.3928(3) -1.06485(13) 0.0509(9) Uani d . 1 1 . .
H H9A 1.0024 2.4586 -1.0518 0.076 Uiso calc R 1 1 . .
H H9B 0.9564 2.3839 -1.0922 0.076 Uiso calc R 1 1 . .
H H9C 1.0583 2.3956 -1.0687 0.076 Uiso calc R 1 1 . .
C C10 0.8608(4) 2.0257(3) -0.96288(11) 0.0478(9) Uani d . 1 1 . .
C C11 1.2173(4) 2.2543(4) -0.94147(14) 0.0377(12) Uani d P 0.669(8) 1 . 1
H H11A 1.2765 2.3064 -0.9595 0.045 Uiso calc PR 0.669(8) 1 . 1
C C12 1.2588(6) 2.2508(6) -0.89832(19) 0.0550(18) Uani d P 0.669(8) 1 . 1
H H12A 1.3132 2.2308 -0.9010 0.082 Uiso calc PR 0.669(8) 1 . 1
H H12B 1.2009 2.1989 -0.8809 0.082 Uiso calc PR 0.669(8) 1 . 1
H H12C 1.2892 2.3205 -0.8852 0.082 Uiso calc PR 0.669(8) 1 . 1
C C21 1.1527(10) 2.1841(9) -0.9212(3) 0.041(3) Uani d P 0.331(8) 1 . 2
H H21A 1.2253 2.2204 -0.9089 0.049 Uiso calc PR 0.331(8) 1 . 2
C C22 1.0844(12) 2.1161(9) -0.8863(3) 0.056(3) Uani d P 0.331(8) 1 . 2
H H22A 1.1039 2.0628 -0.8794 0.084 Uiso calc PR 0.331(8) 1 . 2
H H22B 1.0103 2.0810 -0.8951 0.084 Uiso calc PR 0.331(8) 1 . 2
H H22C 1.0940 2.1597 -0.8615 0.084 Uiso calc PR 0.331(8) 1 . 2
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'
Ce Ce -0.2486 2.6331 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
O3 Ce1 O1 . 2_895 135.41(5)
O3 Ce1 O1 . 3_485 135.41(6)
O1 Ce1 O1 2_895 3_485 74.89(8)
O3 Ce1 O1 . . 135.41(5)
O1 Ce1 O1 2_895 . 74.89(8)
O1 Ce1 O1 3_485 . 74.89(8)
O3 Ce1 O5 . 3_485 79.70(6)
O1 Ce1 O5 2_895 3_485 82.30(8)
O1 Ce1 O5 3_485 3_485 144.27(8)
O1 Ce1 O5 . 3_485 72.80(8)
O3 Ce1 O5 . . 79.70(6)
O1 Ce1 O5 2_895 . 72.80(8)
O1 Ce1 O5 3_485 . 82.30(8)
O1 Ce1 O5 . . 144.27(8)
O5 Ce1 O5 3_485 . 116.87(4)
O3 Ce1 O5 . 2_895 79.70(6)
O1 Ce1 O5 2_895 2_895 144.27(8)
O1 Ce1 O5 3_485 2_895 72.80(8)
O1 Ce1 O5 . 2_895 82.30(8)
O5 Ce1 O5 3_485 2_895 116.87(4)
O5 Ce1 O5 . 2_895 116.88(4)
O3 Ce1 O6 . 3_485 70.88(6)
O1 Ce1 O6 2_895 3_485 66.55(8)
O1 Ce1 O6 3_485 3_485 136.51(8)
O1 Ce1 O6 . 3_485 111.86(8)
O5 Ce1 O6 3_485 3_485 48.87(8)
O5 Ce1 O6 . 3_485 68.01(8)
O5 Ce1 O6 2_895 3_485 148.93(9)
O3 Ce1 O6 . 2_895 70.88(6)
O1 Ce1 O6 2_895 2_895 136.51(8)
O1 Ce1 O6 3_485 2_895 111.86(8)
O1 Ce1 O6 . 2_895 66.55(8)
O5 Ce1 O6 3_485 2_895 68.01(8)
O5 Ce1 O6 . 2_895 148.93(9)
O5 Ce1 O6 2_895 2_895 48.87(8)
O6 Ce1 O6 3_485 2_895 109.82(6)
O3 Ce1 O6 . . 70.88(6)
O1 Ce1 O6 2_895 . 111.86(8)
O1 Ce1 O6 3_485 . 66.55(8)
O1 Ce1 O6 . . 136.51(8)
O5 Ce1 O6 3_485 . 148.93(9)
O5 Ce1 O6 . . 48.87(8)
O5 Ce1 O6 2_895 . 68.01(8)
O6 Ce1 O6 3_485 . 109.82(6)
O6 Ce1 O6 2_895 . 109.82(6)
O14 Ce2 O14 3_585 2_885 63.82(8)
O14 Ce2 O14 3_585 . 63.82(8)
O14 Ce2 O14 2_885 . 63.82(8)
O14 Ce2 O12 3_585 . 116.32(6)
O14 Ce2 O12 2_885 . 179.85(7)
O14 Ce2 O12 . . 116.23(6)
O14 Ce2 O12 3_585 3_585 116.23(6)
O14 Ce2 O12 2_885 3_585 116.32(6)
O14 Ce2 O12 . 3_585 179.85(9)
O12 Ce2 O12 . 3_585 63.62(7)
O14 Ce2 O12 3_585 2_885 179.85(7)
O14 Ce2 O12 2_885 2_885 116.23(6)
O14 Ce2 O12 . 2_885 116.33(6)
O12 Ce2 O12 . 2_885 63.62(7)
O12 Ce2 O12 3_585 2_885 63.62(7)
O14 Ce2 O11 3_585 3_585 65.59(6)
O14 Ce2 O11 2_885 3_585 117.85(6)
O14 Ce2 O11 . 3_585 62.89(6)
O12 Ce2 O11 . 3_585 62.27(6)
O12 Ce2 O11 3_585 3_585 116.99(6)
O12 Ce2 O11 2_885 3_585 114.45(6)
O14 Ce2 O11 3_585 . 117.85(6)
O14 Ce2 O11 2_885 . 62.89(6)
O14 Ce2 O11 . . 65.59(6)
O12 Ce2 O11 . . 116.99(6)
O12 Ce2 O11 3_585 . 114.44(6)
O12 Ce2 O11 2_885 . 62.27(6)
O11 Ce2 O11 3_585 . 117.20(2)
O14 Ce2 O11 3_585 2_885 62.89(6)
O14 Ce2 O11 2_885 2_885 65.59(6)
O14 Ce2 O11 . 2_885 117.85(6)
O12 Ce2 O11 . 2_885 114.45(6)
O12 Ce2 O11 3_585 2_885 62.27(6)
O12 Ce2 O11 2_885 2_885 116.99(6)
O11 Ce2 O11 3_585 2_885 117.20(2)
O11 Ce2 O11 . 2_885 117.20(2)
O14 Ce2 O13 3_585 3_585 62.38(6)
O14 Ce2 O13 2_885 3_585 117.36(6)
O14 Ce2 O13 . 3_585 114.53(6)
O12 Ce2 O13 . 3_585 62.76(6)
O12 Ce2 O13 3_585 3_585 65.43(6)
O12 Ce2 O13 2_885 3_585 117.50(6)
O11 Ce2 O13 3_585 3_585 62.76(6)
O11 Ce2 O13 . 3_585 179.74(7)
O11 Ce2 O13 2_885 3_585 62.97(6)
O14 Ce2 O13 3_585 . 117.36(6)
O14 Ce2 O13 2_885 . 114.53(6)
O14 Ce2 O13 . . 62.38(6)
O12 Ce2 O13 . . 65.43(6)
O12 Ce2 O13 3_585 . 117.50(6)
O12 Ce2 O13 2_885 . 62.76(6)
O11 Ce2 O13 3_585 . 62.97(6)
O11 Ce2 O13 . . 62.76(6)
O11 Ce2 O13 2_885 . 179.74(7)
O13 Ce2 O13 3_585 . 117.07(2)
O14 Ce2 O13 3_585 2_885 114.53(6)
O14 Ce2 O13 2_885 2_885 62.38(6)
O14 Ce2 O13 . 2_885 117.36(6)
O12 Ce2 O13 . 2_885 117.50(6)
O12 Ce2 O13 3_585 2_885 62.76(6)
O12 Ce2 O13 2_885 2_885 65.43(6)
O11 Ce2 O13 3_585 2_885 179.74(7)
O11 Ce2 O13 . 2_885 62.97(6)
O11 Ce2 O13 2_885 2_885 62.76(6)
O13 Ce2 O13 3_585 2_885 117.07(2)
O13 Ce2 O13 . 2_885 117.07(2)
O13 Ni1 O12 . . 92.34(8)
O13 Ni1 N11 . . 82.07(11)
O12 Ni1 N11 . . 174.40(11)
O13 Ni1 N12 . . 175.09(10)
O12 Ni1 N12 . . 82.76(10)
N11 Ni1 N12 . . 102.83(12)
O13 Ni1 O18 . . 91.03(9)
O12 Ni1 O18 . . 89.15(9)
N11 Ni1 O18 . . 90.61(15)
N12 Ni1 O18 . . 89.03(10)
O13 Ni1 O17 . . 89.77(8)
O12 Ni1 O17 . . 90.01(8)
N11 Ni1 O17 . . 90.31(14)
N12 Ni1 O17 . . 90.11(10)
O18 Ni1 O17 . . 178.87(10)
O14 Ni2 O11 . . 91.41(8)
O14 Ni2 O16 . . 90.15(10)
O11 Ni2 O16 . . 88.63(10)
O14 Ni2 O15 . . 89.88(10)
O11 Ni2 O15 . . 90.69(9)
O16 Ni2 O15 . . 179.32(11)
O14 Ni2 N13 . . 83.28(10)
O11 Ni2 N13 . . 174.65(11)
O16 Ni2 N13 . . 90.76(13)
O15 Ni2 N13 . . 89.92(12)
O14 Ni2 N14 . . 172.61(10)
O11 Ni2 N14 . . 82.40(10)
O16 Ni2 N14 . . 85.68(12)
O15 Ni2 N14 . . 94.21(12)
N13 Ni2 N14 . . 102.85(12)
Ce1 O1 H1 . . 117.0
Ce1 O3 H3 . . 120.0
Ce1 O3 H2 . . 120.0
H3 O3 H2 . . 120.0
N1 O5 Ce1 . . 99.56(19)
N1 O6 Ce1 . . 94.10(17)
C7 O11 Ni2 . . 114.71(17)
C7 O11 Ce2 . . 144.52(17)
Ni2 O11 Ce2 . . 100.73(8)
C1 O12 Ni1 . . 114.16(18)
C1 O12 Ce2 . . 143.31(18)
Ni1 O12 Ce2 . . 101.76(8)
C8 O13 Ni1 . . 114.99(19)
C8 O13 Ce2 . . 144.54(19)
Ni1 O13 Ce2 . . 100.46(8)
C10 O14 Ni2 3_585 . 113.9(2)
C10 O14 Ce2 3_585 . 143.8(2)
Ni2 O14 Ce2 . . 102.27(8)
C8 O15 Ni2 . . 123.2(2)
C10 O16 Ni2 . . 123.8(2)
C7 O17 Ni1 3_585 . 122.13(18)
C1 O18 Ni1 2_885 . 123.56(18)
O2 N1 O6 . . 121.5(3)
O2 N1 O5 . . 121.5(3)
O6 N1 O5 . . 117.0(3)
C6 N11 C61 . . 17.5(5)
C6 N11 Ni1 . . 108.1(5)
C61 N11 Ni1 . . 117.3(7)
C6 N11 H11B . . 110.1
C61 N11 H11B . . 116.5
Ni1 N11 H11B . . 110.1
C6 N11 H11C . . 110.1
C61 N11 H11C . . 92.7
Ni1 N11 H11C . . 110.1
H11B N11 H11C . . 108.4
C3 N12 Ni1 . . 108.54(18)
C3 N12 H12E . . 110.0
Ni1 N12 H12E . . 110.0
C3 N12 H12D . . 110.0
Ni1 N12 H12D . . 110.0
H12E N12 H12D . . 108.4
C11 N13 C21 . . 43.3(5)
C11 N13 Ni2 . . 107.3(2)
C21 N13 Ni2 . . 105.0(4)
C11 N13 H13A . . 110.3
C21 N13 H13A . . 141.9
Ni2 N13 H13A . . 110.3
C11 N13 H13B . . 110.3
C21 N13 H13B . . 71.1
Ni2 N13 H13B . . 110.3
H13A N13 H13B . . 108.5
C5 N14 Ni2 . . 109.29(19)
C5 N14 H14A . . 109.8
Ni2 N14 H14A . . 109.8
C5 N14 H14B . . 109.8
Ni2 N14 H14B . . 109.8
H14A N14 H14B . . 108.3
O18 C1 O12 3_585 . 125.0(3)
O18 C1 C3 3_585 . 117.4(3)
O12 C1 C3 . . 117.5(3)
C3 C2 H2A . . 109.5
C3 C2 H2B . . 109.5
H2A C2 H2B . . 109.5
C3 C2 H2C . . 109.5
H2A C2 H2C . . 109.5
H2B C2 H2C . . 109.5
N12 C3 C2 . . 113.6(3)
N12 C3 C1 . . 110.5(2)
C2 C3 C1 . . 111.8(3)
N12 C3 H3A . . 106.9
C2 C3 H3A . . 106.9
C1 C3 H3A . . 106.9
C6 C4 H4A . . 109.5
C6 C4 H4B . . 109.5
H4A C4 H4B . . 109.5
C6 C4 H4C . . 109.5
H4A C4 H4C . . 109.5
H4B C4 H4C . . 109.5
N11 C6 C8 . . 115.2(7)
N11 C6 C4 . . 114.2(8)
C8 C6 C4 . . 110.6(7)
N11 C6 H6A . . 105.3
C8 C6 H6A . . 105.3
C4 C6 H6A . . 105.3
C61 C41 H41A . . 109.5
C61 C41 H41B . . 109.5
H41A C41 H41B . . 109.5
C61 C41 H41C . . 109.5
H41A C41 H41C . . 109.5
H41B C41 H41C . . 109.5
C41 C61 N11 . . 102.8(12)
C41 C61 C8 . . 114.4(12)
N11 C61 C8 . . 101.6(9)
C41 C61 H61A . . 112.4
N11 C61 H61A . . 112.4
C8 C61 H61A . . 112.4
N14 C5 C9 . . 110.7(3)
N14 C5 C7 . . 110.7(3)
C9 C5 C7 . . 108.8(3)
N14 C5 H5A . . 108.9
C9 C5 H5A . . 108.9
C7 C5 H5A . . 108.9
O17 C7 O11 2_885 . 125.7(3)
O17 C7 C5 2_885 . 115.7(2)
O11 C7 C5 . . 118.6(2)
O13 C8 O15 . . 124.8(3)
O13 C8 C6 . . 116.3(5)
O15 C8 C6 . . 118.4(5)
O13 C8 C61 . . 123.2(7)
O15 C8 C61 . . 111.6(7)
C6 C8 C61 . . 15.9(6)
C5 C9 H9A . . 109.5
C5 C9 H9B . . 109.5
H9A C9 H9B . . 109.5
C5 C9 H9C . . 109.5
H9A C9 H9C . . 109.5
H9B C9 H9C . . 109.5
O16 C10 O14 . 2_885 125.5(3)
O16 C10 C21 . 2_885 107.9(4)
O14 C10 C21 2_885 2_885 117.7(5)
O16 C10 C11 . 2_885 117.9(3)
O14 C10 C11 2_885 2_885 115.5(4)
C21 C10 C11 2_885 2_885 44.1(5)
N13 C11 C12 . . 111.0(4)
N13 C11 C10 . 3_585 107.6(3)
C12 C11 C10 . 3_585 109.7(5)
N13 C11 H11A . . 109.5
C12 C11 H11A . . 109.5
C10 C11 H11A 3_585 . 109.5
C11 C12 H12A . . 109.5
C11 C12 H12B . . 109.5
H12A C12 H12B . . 109.5
C11 C12 H12C . . 109.5
H12A C12 H12C . . 109.5
H12B C12 H12C . . 109.5
C22 C21 C10 . 3_585 122.7(9)
C22 C21 N13 . . 118.9(9)
C10 C21 N13 3_585 . 100.7(6)
C22 C21 H21A . . 104.2
C10 C21 H21A 3_585 . 104.2
N13 C21 H21A . . 104.2
C21 C22 H22A . . 109.5
C21 C22 H22B . . 109.5
H22A C22 H22B . . 109.5
C21 C22 H22C . . 109.5
H22A C22 H22C . . 109.5
H22B C22 H22C . . 109.5
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Ce1 O3 . 2.455(5)
Ce1 O1 2_895 2.513(2)
Ce1 O1 3_485 2.513(2)
Ce1 O1 . 2.513(2)
Ce1 O5 3_485 2.552(2)
Ce1 O5 . 2.552(2)
Ce1 O5 2_895 2.552(2)
Ce1 O6 3_485 2.675(3)
Ce1 O6 2_895 2.675(3)
Ce1 O6 . 2.675(3)
Ce2 O14 3_585 2.6808(19)
Ce2 O14 2_885 2.6808(19)
Ce2 O14 . 2.6809(19)
Ce2 O12 . 2.700(2)
Ce2 O12 3_585 2.700(2)
Ce2 O12 2_885 2.700(2)
Ce2 O11 3_585 2.7202(19)
Ce2 O11 . 2.720(2)
Ce2 O11 2_885 2.720(2)
Ce2 O13 3_585 2.741(2)
Ce2 O13 . 2.741(2)
Ce2 O13 2_885 2.741(2)
Ni1 O13 . 2.038(2)
Ni1 O12 . 2.039(2)
Ni1 N11 . 2.044(3)
Ni1 N12 . 2.045(3)
Ni1 O18 . 2.051(2)
Ni1 O17 . 2.079(2)
Ni2 O14 . 2.039(2)
Ni2 O11 . 2.048(2)
Ni2 O16 . 2.053(3)
Ni2 O15 . 2.054(3)
Ni2 N13 . 2.062(3)
Ni2 N14 . 2.066(3)
O1 H1 . 0.8512
O2 N1 . 1.214(4)
O3 H3 . 0.8501
O3 H2 . 0.8501
O5 N1 . 1.278(4)
O6 N1 . 1.262(4)
O11 C7 . 1.267(3)
O12 C1 . 1.282(3)
O13 C8 . 1.259(4)
O14 C10 3_585 1.266(4)
O15 C8 . 1.259(4)
O16 C10 . 1.251(5)
O17 C7 3_585 1.256(4)
O18 C1 2_885 1.247(4)
N11 C6 . 1.427(12)
N11 C61 . 1.53(2)
N11 H11B . 0.9200
N11 H11C . 0.9200
N12 C3 . 1.472(4)
N12 H12E . 0.9200
N12 H12D . 0.9200
N13 C11 . 1.457(6)
N13 C21 . 1.689(11)
N13 H13A . 0.9200
N13 H13B . 0.9200
N14 C5 . 1.474(4)
N14 H14A . 0.9200
N14 H14B . 0.9200
C1 O18 3_585 1.246(4)
C1 C3 . 1.532(4)
C2 C3 . 1.510(5)
C2 H2A . 0.9800
C2 H2B . 0.9800
C2 H2C . 0.9800
C3 H3A . 1.0000
C4 C6 . 1.525(11)
C4 H4A . 0.9800
C4 H4B . 0.9800
C4 H4C . 0.9800
C6 C8 . 1.478(12)
C6 H6A . 1.0000
C41 C61 . 1.476(17)
C41 H41A . 0.9800
C41 H41B . 0.9800
C41 H41C . 0.9800
C61 C8 . 1.638(17)
C61 H61A . 1.0000
C5 C9 . 1.523(5)
C5 C7 . 1.537(4)
C5 H5A . 1.0000
C7 O17 2_885 1.256(4)
C9 H9A . 0.9800
C9 H9B . 0.9800
C9 H9C . 0.9800
C10 O14 2_885 1.267(4)
C10 C21 2_885 1.528(11)
C10 C11 2_885 1.612(6)
C11 C12 . 1.511(7)
C11 C10 3_585 1.612(6)
C11 H11A . 1.0000
C12 H12A . 0.9800
C12 H12B . 0.9800
C12 H12C . 0.9800
C21 C22 . 1.493(18)
C21 C10 3_585 1.528(10)
C21 H21A . 1.0000
C22 H22A . 0.9800
C22 H22B . 0.9800
C22 H22C . 0.9800
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
O1 H1 O17 1_455 0.85 1.93 2.758(3) 165.3
N11 H11B O6 2_995 0.92 2.38 3.158(5) 142.8
N12 H12D O5 3_585 0.92 2.17 3.086(4) 173.5
N13 H13B O2 6_485 0.92 2.66 3.284(4) 126.0
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.039 0.479 0.028 338 145 ' '
2 -0.019 -0.008 0.361 340 146 ' '
3 -0.014 -0.001 0.695 340 146 ' '
