#------------------------------------------------------------------------------
#$Date: 2022-10-08 01:55:59 +0300 (Sat, 08 Oct 2022) $
#$Revision: 278495 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/14/7711449.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7711449
loop_
_publ_author_name
'Lan, Bi-Liu'
'Luo, Ai-Yi'
'Shao, Bing'
'Gao, Li-Na'
'Wei, Qin'
'Liang, Yu-Ning'
'Huang, Jin'
'Zhang, Zhong'
_publ_section_title
;
 Structural evolution from preorganized mononuclear triazamacrocyclic
 metalloligands to polynuclear metallocages and heterometallic 2D layers:
 modular architectures, assembly tracking and magnetic properties
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT02186B
_journal_year                    2022
_chemical_formula_moiety         'C30 H72 N6 Ni5 O24, Ce N6 O18, Cl, 2(H2 O)'
_chemical_formula_sum            'C30 H76 Ce Cl N12 Ni5 O44'
_chemical_formula_weight         1778.15
_space_group_IT_number           176
_space_group_name_Hall           '-P 6c'
_space_group_name_H-M_alt        'P 63/m'
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6c'
_symmetry_space_group_name_H-M   'P 63/m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2022-04-08 deposited with the CCDC.	2022-09-23 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            2
_cell_length_a                   11.999(4)
_cell_length_b                   11.999(4)
_cell_length_c                   26.786(18)
_cell_measurement_reflns_used    3630
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      25.37
_cell_measurement_theta_min      2.48
_cell_volume                     3340(3)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker Smart Apex CCD II'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0148
_diffrn_reflns_av_sigmaI/netI    0.0468
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            17389
_diffrn_reflns_theta_full        26.16
_diffrn_reflns_theta_max         26.16
_diffrn_reflns_theta_min         1.96
_exptl_absorpt_coefficient_mu    2.197
_exptl_absorpt_correction_T_max  0.770
_exptl_absorpt_correction_T_min  0.465
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS(Sheldrick, 1996)'
_exptl_crystal_colour            light-purple
_exptl_crystal_density_diffrn    1.768
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1814
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.181
_refine_diff_density_min         -0.656
_refine_diff_density_rms         0.127
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     147
_refine_ls_number_reflns         2276
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.0510
_refine_ls_R_factor_gt           0.0444
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0716P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1158
_refine_ls_wR_factor_ref         0.1169
_reflns_number_gt                1688
_reflns_number_total             2276
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d2dt02186b2.cif
_cod_data_source_block           3_NiCe
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Hexagonal' was changed to
'hexagonal' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_database_code               7711449
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x-y, x, z+1/2'
'-y, x-y, z'
'-x, -y, z+1/2'
'-x+y, -x, z'
'y, -x+y, z+1/2'
'-x, -y, -z'
'-x+y, -x, -z-1/2'
'y, -x+y, -z'
'x, y, -z-1/2'
'x-y, x, -z'
'-y, x-y, -z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.66667 0.33333 0.12290(3) 0.0255(2) Uani 1 3 d S . .
Ni2 Ni 0.30683(9) 0.01905(9) 0.2500 0.0475(3) Uani 1 2 d S . .
O1 O 0.5103(3) 0.2405(3) 0.16978(11) 0.0342(7) Uani 1 1 d . . .
O2 O 0.3080(3) 0.1451(3) 0.19528(12) 0.0450(8) Uani 1 1 d . . .
O3 O 0.5117(4) 0.1095(4) 0.2500 0.0451(11) Uani 1 2 d S . .
H3C H 0.5433 0.1344 0.2834 0.068 Uiso 0.50 1 d PR . .
H3D H 0.5469 0.1843 0.2290 0.068 Uiso 0.50 1 d PR . .
O4 O 0.1134(4) -0.0746(5) 0.2500 0.0499(12) Uani 1 2 d S . .
H4C H 0.1046 -0.1220 0.2250 0.075 Uiso 1 1 d R . .
O5 O 0.3111(4) -0.0908(4) 0.19094(13) 0.0623(11) Uani 1 1 d . . .
H5C H 0.3308 -0.0799 0.1602 0.093 Uiso 1 1 d R . .
H5D H 0.3271 -0.1476 0.2021 0.093 Uiso 1 1 d R . .
N1 N 0.5640(3) 0.3840(3) 0.07513(13) 0.0316(8) Uani 1 1 d . . .
C1 C 0.6660(4) 0.5071(4) 0.05308(17) 0.0406(11) Uani 1 1 d . . .
H1A H 0.6931 0.5751 0.0777 0.049 Uiso 1 1 calc R . .
H1B H 0.6306 0.5295 0.0248 0.049 Uiso 1 1 calc R . .
C2 C 0.5011(5) 0.2831(4) 0.03608(19) 0.0429(12) Uani 1 1 d . . .
H2A H 0.5503 0.3119 0.0054 0.052 Uiso 1 1 calc R . .
H2B H 0.4153 0.2685 0.0295 0.052 Uiso 1 1 calc R . .
C3 C 0.4693(4) 0.4059(4) 0.10284(18) 0.0387(11) Uani 1 1 d . . .
H3A H 0.4310 0.4397 0.0798 0.046 Uiso 1 1 calc R . .
H3B H 0.5147 0.4709 0.1282 0.046 Uiso 1 1 calc R . .
C4 C 0.3623(4) 0.2867(4) 0.12781(18) 0.0363(11) Uani 1 1 d . . .
H4A H 0.3030 0.3101 0.1425 0.044 Uiso 1 1 calc R . .
H4B H 0.3157 0.2240 0.1019 0.044 Uiso 1 1 calc R . .
C5 C 0.3971(4) 0.2213(4) 0.16725(16) 0.0306(9) Uani 1 1 d . . .
Ce1 Ce 0.0000 1.0000 0.0000 0.02880(19) Uani 1 6 d S . .
O6 O 0.1430(3) 1.0033(3) 0.07578(13) 0.0456(8) Uani 1 1 d . . .
O7 O 0.0785(3) 0.8382(3) 0.02672(12) 0.0417(8) Uani 1 1 d . . .
O8 O 0.2125(4) 0.8686(4) 0.08695(15) 0.0669(11) Uani 1 1 d . . .
N2 N 0.1445(4) 0.9005(4) 0.06349(15) 0.0424(9) Uani 1 1 d . . .
Cl1 Cl 0.33333 0.66667 0.19476(17) 0.0541(11) Uani 0.50 3 d SP . .
O9 O 1.0000 0.0000 0.1725(2) 0.0590(17) Uani 1 3 d S . .
H9C H 0.9719 0.0460 0.1853 0.089 Uiso 0.66667 1 d PR . .
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'
Ce Ce -0.2486 2.6331 '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'
N N 0.0061 0.0033 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Ni1 O1 86.76(12) 3_655 5_665 ?
O1 Ni1 O1 86.76(12) 3_655 . ?
O1 Ni1 O1 86.76(12) 5_665 . ?
O1 Ni1 N1 91.18(13) 3_655 3_655 ?
O1 Ni1 N1 176.06(12) 5_665 3_655 ?
O1 Ni1 N1 96.48(13) . 3_655 ?
O1 Ni1 N1 96.48(13) 3_655 5_665 ?
O1 Ni1 N1 91.18(13) 5_665 5_665 ?
O1 Ni1 N1 176.06(12) . 5_665 ?
N1 Ni1 N1 85.71(15) 3_655 5_665 ?
O1 Ni1 N1 176.06(12) 3_655 . ?
O1 Ni1 N1 96.48(13) 5_665 . ?
O1 Ni1 N1 91.18(13) . . ?
N1 Ni1 N1 85.71(15) 3_655 . ?
N1 Ni1 N1 85.71(15) 5_665 . ?
O4 Ni2 O5 91.90(15) . . ?
O4 Ni2 O5 91.90(15) . 10_556 ?
O5 Ni2 O5 99.3(2) . 10_556 ?
O4 Ni2 O2 89.57(13) . 10_556 ?
O5 Ni2 O2 174.35(14) . 10_556 ?
O5 Ni2 O2 86.12(15) 10_556 10_556 ?
O4 Ni2 O2 89.57(13) . . ?
O5 Ni2 O2 86.12(15) . . ?
O5 Ni2 O2 174.35(14) 10_556 . ?
O2 Ni2 O2 88.44(19) 10_556 . ?
O4 Ni2 O3 177.2(2) . . ?
O5 Ni2 O3 86.27(14) . . ?
O5 Ni2 O3 86.27(14) 10_556 . ?
O2 Ni2 O3 92.46(13) 10_556 . ?
O2 Ni2 O3 92.46(13) . . ?
C5 O1 Ni1 132.3(3) . . ?
C5 O2 Ni2 129.8(3) . . ?
Ni2 O3 H3C 109.5 . . ?
Ni2 O3 H3D 109.4 . . ?
H3C O3 H3D 109.6 . . ?
Ni2 O4 H4C 95.5 . . ?
Ni2 O5 H5C 137.3 . . ?
Ni2 O5 H5D 109.2 . . ?
H5C O5 H5D 107.9 . . ?
C3 N1 C2 111.9(3) . . ?
C3 N1 C1 110.1(3) . . ?
C2 N1 C1 111.0(4) . . ?
C3 N1 Ni1 111.3(3) . . ?
C2 N1 Ni1 109.3(3) . . ?
C1 N1 Ni1 102.8(3) . . ?
N1 C1 C2 112.4(4) . 5_665 ?
N1 C1 H1A 109.1 . . ?
C2 C1 H1A 109.1 5_665 . ?
N1 C1 H1B 109.1 . . ?
C2 C1 H1B 109.1 5_665 . ?
H1A C1 H1B 107.9 . . ?
N1 C2 C1 110.3(4) . 3_655 ?
N1 C2 H2A 109.6 . . ?
C1 C2 H2A 109.6 3_655 . ?
N1 C2 H2B 109.6 . . ?
C1 C2 H2B 109.6 3_655 . ?
H2A C2 H2B 108.1 . . ?
N1 C3 C4 114.4(4) . . ?
N1 C3 H3A 108.6 . . ?
C4 C3 H3A 108.6 . . ?
N1 C3 H3B 108.6 . . ?
C4 C3 H3B 108.6 . . ?
H3A C3 H3B 107.6 . . ?
C5 C4 C3 118.7(4) . . ?
C5 C4 H4A 107.6 . . ?
C3 C4 H4A 107.6 . . ?
C5 C4 H4B 107.6 . . ?
C3 C4 H4B 107.6 . . ?
H4A C4 H4B 107.1 . . ?
O2 C5 O1 123.4(4) . . ?
O2 C5 C4 116.5(4) . . ?
O1 C5 C4 120.0(4) . . ?
O7 Ce1 O7 180.00(13) 9_455 3_675 ?
O7 Ce1 O7 112.97(6) 9_455 11_665 ?
O7 Ce1 O7 67.03(6) 3_675 11_665 ?
O7 Ce1 O7 67.03(6) 9_455 5_465 ?
O7 Ce1 O7 112.97(6) 3_675 5_465 ?
O7 Ce1 O7 180.0 11_665 5_465 ?
O7 Ce1 O7 67.03(6) 9_455 . ?
O7 Ce1 O7 112.97(6) 3_675 . ?
O7 Ce1 O7 67.03(6) 11_665 . ?
O7 Ce1 O7 112.97(6) 5_465 . ?
O7 Ce1 O7 112.97(6) 9_455 7_575 ?
O7 Ce1 O7 67.03(6) 3_675 7_575 ?
O7 Ce1 O7 112.97(6) 11_665 7_575 ?
O7 Ce1 O7 67.03(6) 5_465 7_575 ?
O7 Ce1 O7 180.00(13) . 7_575 ?
O7 Ce1 O6 48.48(10) 9_455 9_455 ?
O7 Ce1 O6 131.52(10) 3_675 9_455 ?
O7 Ce1 O6 70.05(10) 11_665 9_455 ?
O7 Ce1 O6 109.95(10) 5_465 9_455 ?
O7 Ce1 O6 67.59(10) . 9_455 ?
O7 Ce1 O6 112.41(10) 7_575 9_455 ?
O7 Ce1 O6 70.05(10) 9_455 7_575 ?
O7 Ce1 O6 109.95(10) 3_675 7_575 ?
O7 Ce1 O6 112.41(10) 11_665 7_575 ?
O7 Ce1 O6 67.59(10) 5_465 7_575 ?
O7 Ce1 O6 131.52(10) . 7_575 ?
O7 Ce1 O6 48.48(10) 7_575 7_575 ?
O6 Ce1 O6 67.48(12) 9_455 7_575 ?
O7 Ce1 O6 109.95(10) 9_455 . ?
O7 Ce1 O6 70.05(10) 3_675 . ?
O7 Ce1 O6 67.59(10) 11_665 . ?
O7 Ce1 O6 112.41(10) 5_465 . ?
O7 Ce1 O6 48.48(10) . . ?
O7 Ce1 O6 131.52(10) 7_575 . ?
O6 Ce1 O6 112.52(12) 9_455 . ?
O6 Ce1 O6 180.00(19) 7_575 . ?
O7 Ce1 O6 131.52(10) 9_455 3_675 ?
O7 Ce1 O6 48.48(10) 3_675 3_675 ?
O7 Ce1 O6 109.95(10) 11_665 3_675 ?
O7 Ce1 O6 70.05(10) 5_465 3_675 ?
O7 Ce1 O6 112.41(10) . 3_675 ?
O7 Ce1 O6 67.59(10) 7_575 3_675 ?
O6 Ce1 O6 180.00(9) 9_455 3_675 ?
O6 Ce1 O6 112.52(12) 7_575 3_675 ?
O6 Ce1 O6 67.48(12) . 3_675 ?
O7 Ce1 O6 67.59(10) 9_455 5_465 ?
O7 Ce1 O6 112.41(10) 3_675 5_465 ?
O7 Ce1 O6 131.52(10) 11_665 5_465 ?
O7 Ce1 O6 48.48(10) 5_465 5_465 ?
O7 Ce1 O6 70.05(10) . 5_465 ?
O7 Ce1 O6 109.95(10) 7_575 5_465 ?
O6 Ce1 O6 112.52(12) 9_455 5_465 ?
O6 Ce1 O6 112.52(12) 7_575 5_465 ?
O6 Ce1 O6 67.48(12) . 5_465 ?
O6 Ce1 O6 67.48(12) 3_675 5_465 ?
O7 Ce1 O6 112.41(10) 9_455 11_665 ?
O7 Ce1 O6 67.59(10) 3_675 11_665 ?
O7 Ce1 O6 48.48(10) 11_665 11_665 ?
O7 Ce1 O6 131.52(10) 5_465 11_665 ?
O7 Ce1 O6 109.95(10) . 11_665 ?
O7 Ce1 O6 70.05(10) 7_575 11_665 ?
O6 Ce1 O6 67.48(12) 9_455 11_665 ?
O6 Ce1 O6 67.48(12) 7_575 11_665 ?
O6 Ce1 O6 112.52(12) . 11_665 ?
O6 Ce1 O6 112.52(12) 3_675 11_665 ?
O6 Ce1 O6 180.00(15) 5_465 11_665 ?
N2 O6 Ce1 96.3(3) . . ?
N2 O7 Ce1 97.3(3) . . ?
O8 N2 O7 122.5(4) . . ?
O8 N2 O6 119.7(4) . . ?
O7 N2 O6 117.8(4) . . ?
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 O1 2.061(3) 3_655 ?
Ni1 O1 2.061(3) 5_665 ?
Ni1 O1 2.061(3) . ?
Ni1 N1 2.067(3) 3_655 ?
Ni1 N1 2.067(4) 5_665 ?
Ni1 N1 2.067(3) . ?
Ni2 O4 2.011(5) . ?
Ni2 O5 2.076(4) . ?
Ni2 O5 2.076(4) 10_556 ?
Ni2 O2 2.102(3) 10_556 ?
Ni2 O2 2.102(3) . ?
Ni2 O3 2.134(5) . ?
O1 C5 1.261(5) . ?
O2 C5 1.251(5) . ?
O3 H3C 0.9592 . ?
O3 H3D 0.9598 . ?
O4 H4C 0.8503 . ?
O5 H5C 0.8486 . ?
O5 H5D 0.8494 . ?
N1 C3 1.487(5) . ?
N1 C2 1.488(6) . ?
N1 C1 1.491(5) . ?
C1 C2 1.513(6) 5_665 ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 C1 1.513(6) 3_655 ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.518(6) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 C5 1.495(6) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
Ce1 O7 2.645(3) 9_455 ?
Ce1 O7 2.645(3) 3_675 ?
Ce1 O7 2.645(3) 11_665 ?
Ce1 O7 2.645(3) 5_465 ?
Ce1 O7 2.645(3) . ?
Ce1 O7 2.645(3) 7_575 ?
Ce1 O6 2.645(3) 9_455 ?
Ce1 O6 2.645(3) 7_575 ?
Ce1 O6 2.645(3) . ?
Ce1 O6 2.645(3) 3_675 ?
Ce1 O6 2.645(3) 5_465 ?
Ce1 O6 2.645(3) 11_665 ?
O6 N2 1.286(5) . ?
O7 N2 1.251(5) . ?
O8 N2 1.232(5) . ?
O9 H9C 0.8497 . ?
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
O1 Ni1 O1 C5 -174.4(4) 3_655 . . . ?
O1 Ni1 O1 C5 98.6(4) 5_665 . . . ?
N1 Ni1 O1 C5 -83.6(4) 3_655 . . . ?
N1 Ni1 O1 C5 2.2(4) . . . . ?
O4 Ni2 O2 C5 -164.2(4) . . . . ?
O5 Ni2 O2 C5 -72.3(4) . . . . ?
O2 Ni2 O2 C5 106.2(4) 10_556 . . . ?
O3 Ni2 O2 C5 13.8(4) . . . . ?
O1 Ni1 N1 C3 -54.4(3) 5_665 . . . ?
O1 Ni1 N1 C3 32.5(3) . . . . ?
N1 Ni1 N1 C3 128.9(3) 3_655 . . . ?
N1 Ni1 N1 C3 -145.1(3) 5_665 . . . ?
O1 Ni1 N1 C2 -178.5(3) 5_665 . . . ?
O1 Ni1 N1 C2 -91.7(3) . . . . ?
N1 Ni1 N1 C2 4.7(3) 3_655 . . . ?
N1 Ni1 N1 C2 90.8(2) 5_665 . . . ?
O1 Ni1 N1 C1 63.5(3) 5_665 . . . ?
O1 Ni1 N1 C1 150.3(3) . . . . ?
N1 Ni1 N1 C1 -113.2(2) 3_655 . . . ?
N1 Ni1 N1 C1 -27.2(3) 5_665 . . . ?
C3 N1 C1 C2 165.3(4) . . . 5_665 ?
C2 N1 C1 C2 -70.2(5) . . . 5_665 ?
Ni1 N1 C1 C2 46.6(4) . . . 5_665 ?
C3 N1 C2 C1 -104.3(4) . . . 3_655 ?
C1 N1 C2 C1 132.2(4) . . . 3_655 ?
Ni1 N1 C2 C1 19.5(5) . . . 3_655 ?
C2 N1 C3 C4 57.2(5) . . . . ?
C1 N1 C3 C4 -178.8(4) . . . . ?
Ni1 N1 C3 C4 -65.4(4) . . . . ?
N1 C3 C4 C5 61.8(6) . . . . ?
Ni2 O2 C5 O1 -4.4(6) . . . . ?
Ni2 O2 C5 C4 172.8(3) . . . . ?
Ni1 O1 C5 O2 168.2(3) . . . . ?
Ni1 O1 C5 C4 -8.9(6) . . . . ?
C3 C4 C5 O2 162.7(4) . . . . ?
C3 C4 C5 O1 -19.9(6) . . . . ?
O7 Ce1 O6 N2 31.4(3) 9_455 . . . ?
O7 Ce1 O6 N2 -148.6(3) 3_675 . . . ?
O7 Ce1 O6 N2 -76.0(3) 11_665 . . . ?
O7 Ce1 O6 N2 104.0(3) 5_465 . . . ?
O7 Ce1 O6 N2 2.5(2) . . . . ?
O7 Ce1 O6 N2 -177.5(2) 7_575 . . . ?
O6 Ce1 O6 N2 -20.8(3) 9_455 . . . ?
O6 Ce1 O6 N2 159.2(3) 3_675 . . . ?
O6 Ce1 O6 N2 85.2(3) 5_465 . . . ?
O6 Ce1 O6 N2 -94.8(3) 11_665 . . . ?
O7 Ce1 O7 N2 -153.0(3) 9_455 . . . ?
O7 Ce1 O7 N2 27.0(3) 3_675 . . . ?
O7 Ce1 O7 N2 77.2(2) 11_665 . . . ?
O7 Ce1 O7 N2 -102.8(2) 5_465 . . . ?
O6 Ce1 O7 N2 154.1(3) 9_455 . . . ?
O6 Ce1 O7 N2 177.4(2) 7_575 . . . ?
O6 Ce1 O7 N2 -2.6(2) . . . . ?
O6 Ce1 O7 N2 -25.9(3) 3_675 . . . ?
O6 Ce1 O7 N2 -79.7(3) 5_465 . . . ?
O6 Ce1 O7 N2 100.3(3) 11_665 . . . ?
Ce1 O7 N2 O8 -173.5(4) . . . . ?
Ce1 O7 N2 O6 4.5(4) . . . . ?
Ce1 O6 N2 O8 173.5(4) . . . . ?
Ce1 O6 N2 O7 -4.5(4) . . . . ?
