#------------------------------------------------------------------------------
#$Date: 2019-11-23 10:05:41 +0200 (Sat, 23 Nov 2019) $
#$Revision: 232806 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/90/7059085.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_7059085
loop_
_publ_author_name
'Zhang, Jing'
'Yu, Hao'
'Zhang, Caixia'
'He, Cheng'
'Duan, Chunying'
_publ_section_title
;
 Cerium-based M4L4 tetrahedrons containing hydrogen bond groups as
 functional molecular flasks for selective reaction prompting
;
_journal_issue                   7
_journal_name_full               'New J. Chem.'
_journal_page_first              3137
_journal_paper_doi               10.1039/C4NJ00062E
_journal_volume                  38
_journal_year                    2014
_chemical_formula_sum            'C256 H239 Ce4 N57 O42'
_chemical_formula_weight         5346.52
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2 1'
_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                 117.460(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   42.6162(16)
_cell_length_b                   23.0136(9)
_cell_length_c                   21.8331(8)
_cell_measurement_temperature    200(2)
_cell_volume                     19000.3(13)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_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  0.0893
_diffrn_reflns_av_sigmaI/netI    0.1767
_diffrn_reflns_limit_h_max       48
_diffrn_reflns_limit_h_min       -50
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            50323
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.15
_exptl_absorpt_coefficient_mu    0.526
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    0.935
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5484
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_platon_squeeze_details
;
;
_refine_diff_density_max         0.774
_refine_diff_density_min         -0.486
_refine_diff_density_rms         0.081
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.595(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1652
_refine_ls_number_reflns         29828
_refine_ls_number_restraints     377
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.1221
_refine_ls_R_factor_gt           0.0694
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0429P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1497
_refine_ls_wR_factor_ref         0.1610
_reflns_number_gt                14913
_reflns_number_total             29828
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4nj00062e1.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/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 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        19000.3(12)
_cod_original_sg_symbol_H-M      'C2 '
_cod_database_code               7059085
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
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
Ce1 Ce 1.200491(13) 1.03233(3) 0.45722(3) 0.04600(15) Uani 1 1 d . . .
Ce2 Ce 0.876774(16) 0.46908(3) 0.04713(3) 0.0672(2) Uani 1 1 d . . .
O1 O 0.93034(16) 0.4862(3) 0.1489(3) 0.0584(19) Uani 1 1 d . . .
O2 O 0.8356(2) 0.3979(5) 0.0235(4) 0.102(3) Uani 1 1 d . . .
O3 O 1.13882(19) 0.4945(3) 0.8664(3) 0.066(2) Uani 1 1 d . . .
O4 O 1.15035(17) 0.4885(4) 1.0632(3) 0.085(3) Uani 1 1 d . . .
O5 O 1.18499(18) 0.9320(3) 0.4496(3) 0.0533(18) Uani 1 1 d . . .
O6 O 1.19520(15) 1.0926(3) 0.3728(3) 0.0508(17) Uani 1 1 d . . .
O7 O 1.13686(14) 1.0260(3) 0.3980(3) 0.0474(15) Uani 1 1 d . A .
O8 O 1.23445(15) 1.0943(3) 0.5376(3) 0.0555(18) Uani 1 1 d . . .
O9 O 0.82112(16) 1.0085(3) 0.4588(3) 0.0504(18) Uani 1 1 d . . .
O10 O 0.75055(15) 1.0081(2) 0.5439(3) 0.0450(17) Uani 1 1 d . . .
O11 O 0.88871(18) 0.5743(3) 0.0724(4) 0.074(2) Uani 1 1 d . A .
O12 O 0.90583(18) 0.4071(3) 0.0153(3) 0.073(2) Uani 1 1 d . . .
N1 N 1.0976(2) 0.5864(4) 0.5388(4) 0.056(2) Uani 1 1 d . . .
N2 N 1.05073(19) 0.5400(4) 0.4555(3) 0.066(3) Uani 1 1 d . . .
H2A H 1.0521 0.5197 0.4897 0.079 Uiso 1 1 calc R . .
N3 N 0.9259(2) 0.4048(4) 0.2042(5) 0.072(3) Uani 1 1 d . . .
H3A H 0.9336 0.3835 0.2406 0.086 Uiso 1 1 calc R . .
N4 N 0.8977(2) 0.3878(4) 0.1426(4) 0.061(3) Uani 1 1 d . . .
N5 N 1.1250(2) 0.6683(4) 0.5118(4) 0.057(2) Uani 1 1 d . . .
N6 N 1.14720(18) 0.6337(3) 0.6233(3) 0.048(2) Uani 1 1 d . . .
H6A H 1.1636 0.6586 0.6303 0.058 Uiso 1 1 calc R . .
N7 N 1.1834(2) 0.5572(4) 0.9323(4) 0.072(3) Uani 1 1 d . . .
H7A H 1.1975 0.5850 0.9356 0.086 Uiso 1 1 calc R . .
N8 N 1.18027(18) 0.5313(5) 0.9886(3) 0.062(2) Uani 1 1 d . . .
N9 N 1.0745(2) 0.6186(4) 0.4227(4) 0.057(2) Uani 1 1 d . . .
N10 N 1.1006(2) 0.6925(4) 0.3952(4) 0.065(3) Uani 1 1 d . . .
H10A H 1.0865 0.6813 0.3539 0.078 Uiso 1 1 calc R . .
N11 N 1.1669(2) 0.9243(3) 0.3353(4) 0.057(2) Uani 1 1 d . . .
H11A H 1.1577 0.9041 0.2979 0.069 Uiso 1 1 calc R . .
N12 N 1.1807(2) 0.9797(4) 0.3404(4) 0.055(2) Uani 1 1 d . . .
N13 N 0.9300(2) 0.9285(4) 0.3105(5) 0.092(3) Uani 1 1 d . A .
N15 N 1.1279(2) 1.1094(4) 0.4424(4) 0.064(2) Uani 1 1 d . A .
H15A H 1.1140 1.1345 0.4465 0.077 Uiso 1 1 calc R . .
N16 N 1.1651(2) 1.1174(4) 0.4723(4) 0.056(2) Uani 1 1 d . . .
N17 N 0.9230(2) 0.8380(4) 0.2533(5) 0.080(3) Uani 1 1 d . A .
N18 N 0.8866(3) 0.8612(4) 0.2940(5) 0.102(4) Uani 1 1 d . A .
H18B H 0.8789 0.8270 0.2787 0.123 Uiso 1 1 calc R . .
N19 N 0.77509(19) 0.9470(3) 0.4018(4) 0.052(2) Uani 1 1 d . A .
H19B H 0.7655 0.9195 0.3723 0.062 Uiso 1 1 calc R . .
N20 N 0.75837(19) 0.9710(4) 0.4343(3) 0.0448(19) Uani 1 1 d . . .
N21 N 0.9727(3) 0.8988(5) 0.2758(6) 0.106(4) Uani 1 1 d . A .
N22 N 0.9654(3) 0.8086(5) 0.2182(7) 0.138(5) Uani 1 1 d . A .
H22B H 0.9860 0.8169 0.2223 0.165 Uiso 1 1 calc R . .
N23 N 0.9354(2) 0.5704(4) 0.0506(4) 0.063(3) Uani 1 1 d . A .
H23B H 0.9542 0.5867 0.0532 0.076 Uiso 1 1 calc R . .
N24 N 0.9248(2) 0.5177(4) 0.0204(4) 0.062(3) Uani 1 1 d . . .
C1 C 1.0738(3) 0.5831(5) 0.4702(5) 0.059(3) Uani 1 1 d . . .
C2 C 1.0248(2) 0.5248(5) 0.3908(5) 0.064(3) Uani 1 1 d . . .
C3 C 1.0147(2) 0.5506(4) 0.3303(4) 0.052(3) Uani 1 1 d . . .
H3B H 1.0259 0.5845 0.3276 0.063 Uiso 1 1 calc R . .
C4 C 0.9877(2) 0.5273(6) 0.2715(5) 0.063(3) Uani 1 1 d . . .
H4B H 0.9810 0.5468 0.2299 0.075 Uiso 1 1 calc R . .
C5 C 0.9700(2) 0.4768(5) 0.2704(5) 0.057(3) Uani 1 1 d . . .
C6 C 0.9791(4) 0.4535(7) 0.3302(6) 0.130(6) Uani 1 1 d . . .
H6B H 0.9658 0.4226 0.3333 0.156 Uiso 1 1 calc R . .
C7 C 1.0088(3) 0.4735(7) 0.3921(6) 0.119(5) Uani 1 1 d . . .
H7B H 1.0171 0.4518 0.4325 0.143 Uiso 1 1 calc R . .
C8 C 0.9404(3) 0.4567(6) 0.2037(6) 0.072(4) Uani 1 1 d . . .
C9 C 0.8851(3) 0.3377(6) 0.1446(6) 0.076(4) Uani 1 1 d . . .
H9B H 0.8971 0.3165 0.1852 0.092 Uiso 1 1 calc R . .
C10 C 0.8555(4) 0.3120(7) 0.0926(8) 0.108(4) Uani 1 1 d U . .
C11 C 0.8300(4) 0.3439(7) 0.0380(8) 0.105(4) Uani 1 1 d U . .
C12 C 0.7954(4) 0.3218(7) -0.0124(8) 0.126(4) Uani 1 1 d U . .
H12B H 0.7785 0.3455 -0.0457 0.151 Uiso 1 1 calc R . .
C13 C 0.7898(4) 0.2652(7) -0.0072(8) 0.116(4) Uani 1 1 d U . .
H13A H 0.7697 0.2479 -0.0415 0.140 Uiso 1 1 calc R . .
C14 C 0.8137(4) 0.2302(8) 0.0492(9) 0.116(4) Uani 1 1 d U . .
C15 C 0.8449(4) 0.2555(8) 0.0967(8) 0.111(4) Uani 1 1 d U . .
C16 C 0.8693(4) 0.2198(7) 0.1518(9) 0.130(4) Uani 1 1 d U . .
H16A H 0.8908 0.2335 0.1860 0.156 Uiso 1 1 calc R . .
C17 C 0.8587(4) 0.1667(8) 0.1495(9) 0.143(5) Uani 1 1 d U . .
H17A H 0.8731 0.1423 0.1855 0.172 Uiso 1 1 calc R . .
C18 C 0.8244(4) 0.1405(9) 0.0930(9) 0.142(5) Uani 1 1 d U . .
H18A H 0.8215 0.1004 0.0918 0.170 Uiso 1 1 calc R . .
C19 C 0.8010(5) 0.1698(8) 0.0497(9) 0.133(4) Uani 1 1 d U . .
H19A H 0.7783 0.1565 0.0208 0.159 Uiso 1 1 calc R . .
C20 C 1.1219(2) 0.6270(4) 0.5561(5) 0.048(2) Uani 1 1 d . . .
C21 C 1.1497(2) 0.6051(5) 0.6819(4) 0.055(3) Uani 1 1 d . . .
C22 C 1.1245(3) 0.5648(5) 0.6848(5) 0.072(3) Uani 1 1 d . . .
H22A H 1.1056 0.5524 0.6439 0.086 Uiso 1 1 calc R . .
C23 C 1.1280(3) 0.5447(5) 0.7456(5) 0.081(4) Uani 1 1 d . . .
H23A H 1.1109 0.5200 0.7465 0.097 Uiso 1 1 calc R . .
C24 C 1.1572(3) 0.5609(5) 0.8076(5) 0.062(3) Uani 1 1 d . . .
C25 C 1.1852(3) 0.5951(6) 0.8069(5) 0.084(4) Uani 1 1 d . . .
H25A H 1.2060 0.6001 0.8478 0.100 Uiso 1 1 calc R . .
C26 C 1.1821(3) 0.6207(5) 0.7468(5) 0.068(3) Uani 1 1 d . . .
H26A H 1.1990 0.6461 0.7468 0.081 Uiso 1 1 calc R . .
C27 C 1.1593(3) 0.5299(8) 0.8703(5) 0.075(4) Uani 1 1 d . . .
C28 C 1.2036(3) 0.5500(5) 1.0460(4) 0.066(4) Uani 1 1 d . . .
H28A H 1.2208 0.5742 1.0448 0.079 Uiso 1 1 calc R . .
C29 C 1.2064(3) 0.5379(7) 1.1136(5) 0.080(4) Uani 1 1 d . . .
C30 C 1.1782(3) 0.5109(5) 1.1178(5) 0.076(4) Uani 1 1 d . . .
C31 C 1.1783(3) 0.5051(5) 1.1847(5) 0.076(4) Uani 1 1 d . . .
H31A H 1.1596 0.4875 1.1883 0.091 Uiso 1 1 calc R . .
C32 C 1.2068(3) 0.5263(6) 1.2418(5) 0.075(3) Uani 1 1 d . . .
H32A H 1.2072 0.5220 1.2845 0.090 Uiso 1 1 calc R . .
C33 C 1.2633(4) 0.5753(6) 1.2985(8) 0.099(5) Uani 1 1 d . . .
H33A H 1.2615 0.5735 1.3394 0.118 Uiso 1 1 calc R . .
C34 C 1.2921(5) 0.5979(7) 1.3015(6) 0.120(6) Uani 1 1 d . . .
H34A H 1.3106 0.6098 1.3431 0.145 Uiso 1 1 calc R . .
C35 C 1.2940(4) 0.6033(6) 1.2390(7) 0.121(5) Uani 1 1 d . . .
H35A H 1.3144 0.6167 1.2383 0.145 Uiso 1 1 calc R . .
C36 C 1.2636(4) 0.5875(7) 1.1770(7) 0.110(5) Uani 1 1 d . . .
H36A H 1.2632 0.5967 1.1351 0.132 Uiso 1 1 calc R . .
C37 C 1.2351(3) 0.5597(5) 1.1758(6) 0.066(3) Uani 1 1 d . . .
C38 C 1.2351(3) 0.5539(5) 1.2393(5) 0.074(4) Uani 1 1 d . . .
C39 C 1.1001(3) 0.6591(5) 0.4445(5) 0.058(3) Uani 1 1 d . . .
C40 C 1.1203(3) 0.7436(5) 0.3984(4) 0.062(3) Uani 1 1 d . . .
C41 C 1.1178(3) 0.7630(5) 0.3389(6) 0.087(4) Uani 1 1 d U . .
H41A H 1.1047 0.7419 0.2988 0.104 Uiso 1 1 calc R . .
C42 C 1.1343(3) 0.8136(5) 0.3352(5) 0.085(4) Uani 1 1 d . . .
H42A H 1.1328 0.8250 0.2931 0.102 Uiso 1 1 calc R . .
C43 C 1.1532(3) 0.8483(5) 0.3941(5) 0.057(3) Uani 1 1 d . . .
C44 C 1.1568(3) 0.8254(4) 0.4551(5) 0.056(3) Uani 1 1 d . . .
H44A H 1.1709 0.8451 0.4960 0.067 Uiso 1 1 calc R . .
C45 C 1.1408(3) 0.7753(5) 0.4583(5) 0.064(3) Uani 1 1 d . . .
H45A H 1.1435 0.7620 0.5007 0.077 Uiso 1 1 calc R . .
C46 C 1.1695(2) 0.9062(4) 0.3954(6) 0.049(3) Uani 1 1 d . . .
C47 C 1.1824(3) 0.9972(5) 0.2844(5) 0.073(4) Uani 1 1 d . . .
H47A H 1.1764 0.9703 0.2489 0.087 Uiso 1 1 calc R . .
C48 C 1.1929(3) 1.0542(6) 0.2736(6) 0.083(3) Uani 1 1 d U . .
C49 C 1.1988(3) 1.0988(5) 0.3197(5) 0.059(3) Uani 1 1 d U . .
C50 C 1.2050(3) 1.1536(5) 0.3006(5) 0.076(3) Uani 1 1 d U . .
H50A H 1.2061 1.1857 0.3275 0.091 Uiso 1 1 calc R . .
C51 C 1.2095(3) 1.1612(6) 0.2433(6) 0.105(4) Uani 1 1 d U . .
H51A H 1.2136 1.1989 0.2333 0.126 Uiso 1 1 calc R . .
C52 C 1.2084(4) 1.1173(6) 0.1981(6) 0.099(3) Uani 1 1 d U . .
C53 C 1.2003(4) 1.0623(6) 0.2141(6) 0.107(3) Uani 1 1 d U . .
C54 C 1.1954(4) 1.0167(7) 0.1641(7) 0.131(4) Uani 1 1 d U . .
H54A H 1.1867 0.9803 0.1671 0.157 Uiso 1 1 calc R . .
C55 C 1.2043(4) 1.0299(9) 0.1116(6) 0.137(4) Uani 1 1 d U . .
H55A H 1.2018 1.0003 0.0807 0.165 Uiso 1 1 calc R . .
C56 C 1.2160(4) 1.0812(7) 0.1018(8) 0.127(4) Uani 1 1 d U . .
H56A H 1.2227 1.0876 0.0673 0.153 Uiso 1 1 calc R . .
C57 C 1.2173(4) 1.1196(7) 0.1432(6) 0.111(4) Uani 1 1 d U . .
H57A H 1.2253 1.1555 0.1369 0.134 Uiso 1 1 calc R . .
C58 C 0.9581(3) 0.9341(6) 0.3017(7) 0.087(4) Uani 1 1 d U . .
N14 N 0.9742(3) 0.9877(6) 0.3208(7) 0.054(4) Uiso 0.665(14) 1 d P A 1
H14A H 0.9617 1.0143 0.3267 0.064 Uiso 0.665(14) 1 calc PR A 1
C59 C 1.0096(4) 1.0060(7) 0.3327(9) 0.049(4) Uiso 0.665(14) 1 d P A 1
C60 C 1.0302(5) 0.9769(9) 0.3175(10) 0.081(6) Uiso 0.665(14) 1 d P A 1
H60A H 1.0220 0.9441 0.2896 0.097 Uiso 0.665(14) 1 calc PR A 1
C61 C 1.0665(4) 0.9949(7) 0.3435(8) 0.053(5) Uiso 0.665(14) 1 d P A 1
H61A H 1.0824 0.9710 0.3373 0.063 Uiso 0.665(14) 1 calc PR A 1
C63 C 1.0529(4) 1.0817(8) 0.3838(9) 0.069(5) Uiso 0.665(14) 1 d P A 1
H63A H 1.0588 1.1189 0.4025 0.082 Uiso 0.665(14) 1 calc PR A 1
C64 C 1.0185(5) 1.0604(8) 0.3618(9) 0.079(6) Uiso 0.665(14) 1 d P A 1
H64A H 1.0018 1.0831 0.3669 0.095 Uiso 0.665(14) 1 calc PR A 1
C62 C 1.0781(4) 1.0477(7) 0.3778(9) 0.042(5) Uiso 0.665(14) 1 d P A 1
C59' C 1.0156(6) 0.9941(11) 0.3678(15) 0.039(8) Uiso 0.335(14) 1 d PD A 2
C60' C 1.0385(5) 0.9668(9) 0.3496(12) 0.017(6) Uiso 0.335(14) 1 d PD A 2
H60C H 1.0292 0.9370 0.3174 0.020 Uiso 0.335(14) 1 calc PR A 2
C61' C 1.0747(6) 0.9788(13) 0.3740(16) 0.058(10) Uiso 0.335(14) 1 d PD A 2
H61B H 1.0907 0.9535 0.3700 0.069 Uiso 0.335(14) 1 calc PR A 2
C62' C 1.0837(6) 1.0338(13) 0.4051(16) 0.047(8) Uiso 0.335(14) 1 d PD A 2
C63' C 1.0651(8) 1.0638(14) 0.434(2) 0.112(15) Uiso 0.335(14) 1 d PD A 2
H63B H 1.0734 1.0973 0.4601 0.135 Uiso 0.335(14) 1 calc PR A 2
C64' C 1.0322(7) 1.0378(14) 0.4182(17) 0.098(13) Uiso 0.335(14) 1 d PD A 2
H64B H 1.0207 1.0504 0.4430 0.118 Uiso 0.335(14) 1 calc PR A 2
N14' N 0.9820(5) 0.9711(11) 0.3615(13) 0.054(7) Uiso 0.335(14) 1 d P A 2
H14B H 0.9759 0.9791 0.3930 0.065 Uiso 0.335(14) 1 calc PR A 2
C65 C 1.1161(3) 1.0590(4) 0.4068(5) 0.051(3) Uani 1 1 d . . .
C66 C 1.1745(3) 1.1703(5) 0.5012(5) 0.063(3) Uani 1 1 d . . .
H66A H 1.1570 1.1959 0.4987 0.075 Uiso 1 1 calc R . .
C67 C 1.2122(2) 1.1888(5) 0.5370(4) 0.051(3) Uani 1 1 d . . .
C68 C 1.2395(3) 1.1489(5) 0.5590(5) 0.055(3) Uani 1 1 d . . .
C69 C 1.2749(3) 1.1648(5) 0.6055(5) 0.061(3) Uani 1 1 d . . .
H69A H 1.2931 1.1377 0.6206 0.074 Uiso 1 1 calc R . .
C70 C 1.2809(3) 1.2201(5) 0.6266(5) 0.071(3) Uani 1 1 d . . .
H70A H 1.3037 1.2304 0.6591 0.085 Uiso 1 1 calc R . .
C71 C 1.2629(3) 1.3252(5) 0.6234(6) 0.081(4) Uani 1 1 d D . .
H71A H 1.2856 1.3364 0.6548 0.097 Uiso 1 1 calc R . .
C72 C 1.2350(4) 1.3655(6) 0.5941(8) 0.125(6) Uani 1 1 d D . .
H72A H 1.2400 1.4046 0.6049 0.150 Uiso 1 1 calc R . .
C73 C 1.2004(3) 1.3495(5) 0.5499(8) 0.101(5) Uani 1 1 d D . .
H73A H 1.1821 1.3765 0.5331 0.121 Uiso 1 1 calc R . .
C74 C 1.1946(3) 1.2929(5) 0.5326(6) 0.082(4) Uani 1 1 d . . .
H74A H 1.1717 1.2830 0.5003 0.098 Uiso 1 1 calc R . .
C75 C 1.2186(3) 1.2481(5) 0.5571(5) 0.057(3) Uani 1 1 d . . .
C76 C 1.2541(3) 1.2647(5) 0.6018(6) 0.068(3) Uani 1 1 d . . .
C77 C 0.9518(3) 0.8516(5) 0.2502(7) 0.087(4) Uani 1 1 d . . .
C78 C 0.9515(3) 0.7575(6) 0.1830(7) 0.088(4) Uani 1 1 d U . .
C79 C 0.9773(4) 0.7205(6) 0.1840(8) 0.117(5) Uani 1 1 d . A .
H79A H 1.0013 0.7288 0.2076 0.141 Uiso 1 1 calc R . .
C80 C 0.9635(3) 0.6678(6) 0.1451(7) 0.104(5) Uani 1 1 d . . .
H80A H 0.9790 0.6411 0.1416 0.125 Uiso 1 1 calc R A .
C81 C 0.9280(3) 0.6563(6) 0.1131(5) 0.075(4) Uani 1 1 d . A .
C82 C 0.9069(3) 0.6897(5) 0.1226(6) 0.065(3) Uani 1 1 d . . .
H82A H 0.8832 0.6788 0.1046 0.078 Uiso 1 1 calc R A .
C83 C 0.9172(3) 0.7395(6) 0.1573(6) 0.077(4) Uani 1 1 d . A .
H83A H 0.9010 0.7622 0.1641 0.093 Uiso 1 1 calc R . .
C84 C 0.9151(3) 0.5976(6) 0.0774(5) 0.072(4) Uani 1 1 d . . .
C85 C 0.9417(2) 0.4965(5) -0.0112(5) 0.064(3) Uani 1 1 d . . .
H85A H 0.9573 0.5215 -0.0171 0.077 Uiso 1 1 calc R . .
C86 C 0.9390(3) 0.4395(5) -0.0376(5) 0.055(3) Uani 1 1 d . . .
C87 C 0.9215(3) 0.3978(5) -0.0205(5) 0.056(3) Uani 1 1 d . . .
C88 C 0.9258(3) 0.3416(6) -0.0378(6) 0.088(4) Uani 1 1 d . . .
H88A H 0.9158 0.3119 -0.0237 0.106 Uiso 1 1 calc R . .
C89 C 0.9440(4) 0.3256(7) -0.0750(7) 0.104(5) Uani 1 1 d . . .
H89A H 0.9455 0.2869 -0.0858 0.125 Uiso 1 1 calc R . .
C90 C 0.9759(4) 0.3563(7) -0.1364(7) 0.111(5) Uani 1 1 d . . .
H90A H 0.9757 0.3182 -0.1507 0.133 Uiso 1 1 calc R . .
C91 C 0.9922(3) 0.3998(8) -0.1558(7) 0.100(5) Uani 1 1 d . . .
H91A H 1.0049 0.3908 -0.1795 0.121 Uiso 1 1 calc R . .
C92 C 0.9892(3) 0.4538(6) -0.1401(6) 0.079(4) Uani 1 1 d . . .
H92A H 0.9985 0.4833 -0.1558 0.095 Uiso 1 1 calc R . .
C93 C 0.9729(3) 0.4677(6) -0.1015(5) 0.068(3) Uani 1 1 d . . .
H93A H 0.9723 0.5066 -0.0906 0.082 Uiso 1 1 calc R . .
C94 C 0.9575(3) 0.4288(5) -0.0782(5) 0.056(3) Uani 1 1 d . . .
C95 C 0.9600(3) 0.3701(7) -0.0954(6) 0.088(4) Uani 1 1 d . . .
C96 C 0.9147(3) 0.8767(5) 0.2864(6) 0.075(4) Uani 1 1 d . . .
C97 C 0.8669(3) 0.8898(5) 0.3222(6) 0.079(4) Uani 1 1 d . . .
C98 C 0.8764(3) 0.9475(5) 0.3532(6) 0.089(4) Uani 1 1 d . A .
H98A H 0.8946 0.9690 0.3521 0.107 Uiso 1 1 calc R . .
C99 C 0.8562(2) 0.9693(5) 0.3857(5) 0.073(3) Uani 1 1 d . . .
H99A H 0.8621 1.0050 0.4081 0.087 Uiso 1 1 calc R A .
C100 C 0.8290(3) 0.9392(5) 0.3842(5) 0.054(3) Uani 1 1 d . A .
C101 C 0.8215(3) 0.8832(5) 0.3576(6) 0.079(4) Uani 1 1 d . . .
H10B H 0.8034 0.8624 0.3600 0.094 Uiso 1 1 calc R A .
C102 C 0.8401(3) 0.8582(5) 0.3283(6) 0.084(4) Uani 1 1 d . A .
H10C H 0.8352 0.8202 0.3122 0.101 Uiso 1 1 calc R . .
C103 C 0.8082(3) 0.9678(5) 0.4173(4) 0.056(3) Uani 1 1 d . . .
C104 C 0.7259(2) 0.9546(4) 0.4088(4) 0.051(3) Uani 1 1 d . . .
H10D H 0.7169 0.9287 0.3719 0.061 Uiso 1 1 calc R . .
C105 C 0.7029(2) 0.9764(4) 0.4371(5) 0.057(3) Uani 1 1 d . . .
C106 C 0.7168(3) 1.0014(4) 0.5032(5) 0.053(3) Uani 1 1 d . . .
C107 C 0.6921(3) 1.0138(5) 0.5319(6) 0.075(4) Uani 1 1 d . . .
H10E H 0.7012 1.0281 0.5766 0.090 Uiso 1 1 calc R . .
C108 C 0.6581(4) 1.0054(5) 0.4973(7) 0.092(4) Uani 1 1 d . . .
H10F H 0.6435 1.0138 0.5173 0.110 Uiso 1 1 calc R . .
C109 C 0.6043(3) 0.9769(7) 0.3830(8) 0.131(5) Uani 1 1 d DU . .
H10G H 0.5884 0.9881 0.3989 0.157 Uiso 1 1 calc R . .
C110 C 0.5922(4) 0.9534(8) 0.3154(8) 0.155(6) Uani 1 1 d DU . .
H11B H 0.5679 0.9499 0.2874 0.186 Uiso 1 1 calc R . .
C111 C 0.6148(4) 0.9354(7) 0.2891(9) 0.146(7) Uani 1 1 d D . .
H11D H 0.6053 0.9192 0.2452 0.175 Uiso 1 1 calc R . .
C112 C 0.6503(3) 0.9410(6) 0.3264(6) 0.096(5) Uani 1 1 d . . .
H11C H 0.6650 0.9283 0.3082 0.115 Uiso 1 1 calc R . .
C113 C 0.6652(2) 0.9666(5) 0.3936(6) 0.075(3) Uani 1 1 d . . .
C114 C 0.6432(3) 0.9831(6) 0.4277(8) 0.105(5) Uani 1 1 d . . .
O201 O 0.7699(2) 0.3652(3) -0.3048(4) 0.089(3) Uani 1 1 d . . .
N201 N 0.8134(4) 0.3437(7) -0.2062(5) 0.103(5) Uani 1 1 d . . .
C201 C 0.8359(4) 0.3159(7) -0.2283(7) 0.148(7) Uani 1 1 d . . .
H20A H 0.8237 0.3109 -0.2774 0.223 Uiso 1 1 calc R . .
H20B H 0.8427 0.2786 -0.2064 0.223 Uiso 1 1 calc R . .
H20C H 0.8566 0.3392 -0.2160 0.223 Uiso 1 1 calc R . .
C202 C 0.8272(6) 0.3520(10) -0.1504(15) 0.242(13) Uani 1 1 d . . .
H20D H 0.8114 0.3712 -0.1367 0.362 Uiso 1 1 calc R . .
H20E H 0.8474 0.3763 -0.1396 0.362 Uiso 1 1 calc R . .
H20F H 0.8348 0.3158 -0.1261 0.362 Uiso 1 1 calc R . .
C203 C 0.7831(4) 0.3663(6) -0.2424(8) 0.095(5) Uani 1 1 d . . .
H20G H 0.7711 0.3837 -0.2208 0.114 Uiso 1 1 calc R . .
O202 O 0.79708(19) 0.7193(3) 0.3411(3) 0.075(2) Uani 1 1 d . . .
N202 N 0.7736(2) 0.7253(4) 0.4182(5) 0.064(3) Uani 1 1 d . . .
C204 C 0.7537(3) 0.7616(6) 0.4442(6) 0.091(4) Uani 1 1 d . . .
H20H H 0.7475 0.7977 0.4195 0.136 Uiso 1 1 calc R . .
H20I H 0.7682 0.7690 0.4925 0.136 Uiso 1 1 calc R . .
H20J H 0.7326 0.7415 0.4376 0.136 Uiso 1 1 calc R . .
C205 C 0.7871(3) 0.6668(5) 0.4469(6) 0.090(4) Uani 1 1 d . . .
H20K H 0.7992 0.6503 0.4232 0.135 Uiso 1 1 calc R . .
H20L H 0.7677 0.6422 0.4407 0.135 Uiso 1 1 calc R . .
H20M H 0.8032 0.6701 0.4952 0.135 Uiso 1 1 calc R . .
C206 C 0.7802(3) 0.7419(5) 0.3679(6) 0.066(3) Uani 1 1 d . . .
H20N H 0.7703 0.7776 0.3487 0.080 Uiso 1 1 calc R . .
O203 O 0.9406(2) 0.6541(4) 0.7451(4) 0.093(3) Uani 1 1 d . . .
N203 N 0.9065(4) 0.6029(6) 0.7721(6) 0.120(4) Uani 1 1 d . . .
C207 C 0.8750(4) 0.6022(8) 0.7094(8) 0.169(8) Uani 1 1 d D . .
H20O H 0.8789 0.6212 0.6743 0.254 Uiso 1 1 calc R . .
H20P H 0.8568 0.6222 0.7152 0.254 Uiso 1 1 calc R . .
H20Q H 0.8679 0.5627 0.6959 0.254 Uiso 1 1 calc R . .
C208 C 0.9003(4) 0.5764(9) 0.8222(9) 0.190(9) Uani 1 1 d D . .
H20R H 0.9216 0.5766 0.8653 0.285 Uiso 1 1 calc R . .
H20S H 0.8928 0.5370 0.8089 0.285 Uiso 1 1 calc R . .
H20T H 0.8821 0.5972 0.8273 0.285 Uiso 1 1 calc R . .
C209 C 0.9332(4) 0.6300(6) 0.7817(9) 0.109(6) Uani 1 1 d D . .
H20U H 0.9505 0.6308 0.8275 0.131 Uiso 1 1 calc R . .
O204 O 0.8698(3) 0.7346(5) 0.2719(5) 0.045(3) Uiso 0.50 1 d P . .
N204 N 0.9218(4) 0.6944(7) 0.3289(8) 0.057(4) Uiso 0.50 1 d P . .
C210 C 0.9419(5) 0.6450(10) 0.3142(11) 0.075(7) Uiso 0.50 1 d P . .
H21A H 0.9292 0.6339 0.2666 0.113 Uiso 0.50 1 calc PR . .
H21B H 0.9437 0.6122 0.3428 0.113 Uiso 0.50 1 calc PR . .
H21C H 0.9651 0.6582 0.3242 0.113 Uiso 0.50 1 calc PR . .
C211 C 0.9292(6) 0.7226(10) 0.3843(11) 0.078(7) Uiso 0.50 1 d P . .
H21D H 0.9116 0.7520 0.3752 0.117 Uiso 0.50 1 calc PR . .
H21E H 0.9520 0.7405 0.4005 0.117 Uiso 0.50 1 calc PR . .
H21F H 0.9295 0.6964 0.4189 0.117 Uiso 0.50 1 calc PR . .
C212 C 0.8932(5) 0.7002(8) 0.2800(9) 0.047(5) Uiso 0.50 1 d P . .
H21G H 0.8882 0.6751 0.2433 0.057 Uiso 0.50 1 calc PR . .
N205 N 1.2876(8) 0.4562(11) 1.1185(13) 0.113(10) Uani 0.50 1 d P . .
O205 O 1.2740(7) 0.4947(12) 1.0248(11) 0.170(11) Uani 0.50 1 d P . .
C215 C 1.2714(7) 0.4642(16) 1.0614(14) 0.125(13) Uani 0.50 1 d PD . .
H21N H 1.2516 0.4402 1.0408 0.150 Uiso 0.50 1 calc PR . .
C214 C 1.2743(8) 0.4238(11) 1.1608(15) 0.143(13) Uani 0.50 1 d PD . .
H21H H 1.2490 0.4210 1.1360 0.214 Uiso 0.50 1 calc PR . .
H21I H 1.2810 0.4439 1.2036 0.214 Uiso 0.50 1 calc PR . .
H21J H 1.2843 0.3854 1.1702 0.214 Uiso 0.50 1 calc PR . .
C213 C 1.3246(7) 0.4580(17) 1.1593(16) 0.23(3) Uani 0.50 1 d PD . .
H21K H 1.3351 0.4779 1.1347 0.349 Uiso 0.50 1 calc PR . .
H21L H 1.3337 0.4190 1.1695 0.349 Uiso 0.50 1 calc PR . .
H21M H 1.3303 0.4781 1.2016 0.349 Uiso 0.50 1 calc PR . .
O206 O 1.0452(5) 0.8125(9) 0.3045(11) 0.136(7) Uiso 0.50 1 d P . .
C216 C 1.0687(8) 0.8572(12) 0.4775(12) 0.156(13) Uiso 0.50 1 d PD . .
H21O H 1.0857 0.8844 0.4772 0.234 Uiso 0.50 1 calc PR . .
H21P H 1.0794 0.8341 0.5187 0.234 Uiso 0.50 1 calc PR . .
H21Q H 1.0489 0.8779 0.4762 0.234 Uiso 0.50 1 calc PR . .
C217 C 1.0312(6) 0.7793(11) 0.4133(12) 0.121(10) Uiso 0.50 1 d PD . .
H21R H 1.0244 0.7562 0.3726 0.181 Uiso 0.50 1 calc PR . .
H21S H 1.0108 0.7994 0.4107 0.181 Uiso 0.50 1 calc PR . .
H21T H 1.0407 0.7546 0.4532 0.181 Uiso 0.50 1 calc PR . .
C218 C 1.0606(7) 0.8356(11) 0.3638(12) 0.118(10) Uiso 0.50 1 d PD . .
H21U H 1.0758 0.8664 0.3693 0.141 Uiso 0.50 1 calc PR . .
N206 N 1.0571(6) 0.8203(10) 0.4185(11) 0.134(9) Uiso 0.50 1 d PD . .
O1W O 1.0690(3) 0.4471(5) 0.5593(5) 0.121(4) Uani 0.75 1 d P . .
O2W O 0.7888(3) 0.6667(6) 0.0438(5) 0.170(5) Uani 1 1 d . . .
O3W O 0.7666(3) 0.7698(5) 0.2015(5) 0.172(5) Uani 1 1 d . . .
O4W O 1.1614(6) 0.8660(8) 0.2128(9) 0.136(8) Uani 0.50 1 d P . .
O5W O 0.9479(8) 0.3150(14) 0.3017(12) 0.114(14) Uani 0.25 1 d P . .
O6W O 1.0928(4) 1.2091(8) 0.4556(11) 0.130(8) Uani 0.50 1 d P . .
C300 C 1.0000 0.6288(8) 0.0000 0.098(7) Uani 1 2 d S . .
O300 O 1.0001(3) 0.6126(6) 0.0456(6) 0.049(3) Uani 0.50 1 d P . .
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'
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O10 Ce1 O8 83.9(2) 2_756 .
O10 Ce1 O6 83.2(2) 2_756 .
O8 Ce1 O6 92.0(2) . .
O10 Ce1 O5 89.3(2) 2_756 .
O8 Ce1 O5 137.8(2) . .
O6 Ce1 O5 128.6(2) . .
O10 Ce1 O7 145.9(2) 2_756 .
O8 Ce1 O7 128.9(2) . .
O6 Ce1 O7 86.2(2) . .
O5 Ce1 O7 72.4(2) . .
O10 Ce1 O9 130.0(2) 2_756 2_756
O8 Ce1 O9 83.4(2) . 2_756
O6 Ce1 O9 145.3(2) . 2_756
O5 Ce1 O9 69.5(2) . 2_756
O7 Ce1 O9 70.84(19) . 2_756
O10 Ce1 N16 144.8(2) 2_756 .
O8 Ce1 N16 67.4(2) . .
O6 Ce1 N16 78.0(2) . .
O5 Ce1 N16 125.7(2) . .
O7 Ce1 N16 62.3(2) . .
O9 Ce1 N16 68.5(2) 2_756 .
O10 Ce1 N12 75.3(2) 2_756 .
O8 Ce1 N12 152.0(2) . .
O6 Ce1 N12 67.3(2) . .
O5 Ce1 N12 61.6(2) . .
O7 Ce1 N12 70.7(2) . .
O9 Ce1 N12 124.4(2) 2_756 .
N16 Ce1 N12 122.4(3) . .
O10 Ce1 N20 68.0(2) 2_756 2_756
O8 Ce1 N20 73.1(2) . 2_756
O6 Ce1 N20 148.5(2) . 2_756
O5 Ce1 N20 65.8(2) . 2_756
O7 Ce1 N20 124.8(2) . 2_756
O9 Ce1 N20 62.0(2) 2_756 2_756
N16 Ce1 N20 118.7(2) . 2_756
N12 Ce1 N20 114.7(3) . 2_756
O4 Ce2 O12 82.7(3) 2_756 .
O4 Ce2 O2 86.4(3) 2_756 .
O12 Ce2 O2 87.1(3) . .
O4 Ce2 O3 129.4(2) 2_756 2_756
O12 Ce2 O3 145.6(3) . 2_756
O2 Ce2 O3 83.5(3) . 2_756
O4 Ce2 O1 142.2(3) 2_756 .
O12 Ce2 O1 88.0(2) . .
O2 Ce2 O1 129.8(3) . .
O3 Ce2 O1 73.3(2) 2_756 .
O4 Ce2 O11 89.7(3) 2_756 .
O12 Ce2 O11 127.9(2) . .
O2 Ce2 O11 143.9(3) . .
O3 Ce2 O11 71.6(3) 2_756 .
O1 Ce2 O11 67.6(2) . .
O4 Ce2 N8 67.2(2) 2_756 2_756
O12 Ce2 N8 147.4(2) . 2_756
O2 Ce2 N8 79.2(3) . 2_756
O3 Ce2 N8 62.2(2) 2_756 2_756
O1 Ce2 N8 123.4(2) . 2_756
O11 Ce2 N8 66.4(3) . 2_756
O4 Ce2 N24 74.8(2) 2_756 .
O12 Ce2 N24 66.2(3) . .
O2 Ce2 N24 148.7(3) . .
O3 Ce2 N24 127.8(3) 2_756 .
O1 Ce2 N24 68.0(2) . .
O11 Ce2 N24 62.1(3) . .
N8 Ce2 N24 114.5(3) 2_756 .
O4 Ce2 N4 146.4(3) 2_756 .
O12 Ce2 N4 75.8(3) . .
O2 Ce2 N4 67.2(3) . .
O3 Ce2 N4 70.0(3) 2_756 .
O1 Ce2 N4 63.2(3) . .
O11 Ce2 N4 123.9(3) . .
N8 Ce2 N4 123.7(3) 2_756 .
N24 Ce2 N4 117.7(3) . .
C8 O1 Ce2 123.8(7) . .
C11 O2 Ce2 145.2(10) . .
C27 O3 Ce2 126.5(8) . 2_756
C30 O4 Ce2 149.5(6) . 2_756
C46 O5 Ce1 123.5(6) . .
C49 O6 Ce1 146.1(7) . .
C65 O7 Ce1 125.7(6) . .
C68 O8 Ce1 146.6(6) . .
C103 O9 Ce1 121.4(6) . 2_756
C106 O10 Ce1 141.8(6) . 2_756
C84 O11 Ce2 122.8(8) . .
C87 O12 Ce2 147.4(8) . .
C20 N1 C1 116.1(8) . .
C1 N2 C2 126.3(8) . .
C8 N3 N4 116.1(10) . .
C9 N4 N3 114.2(10) . .
C9 N4 Ce2 132.3(8) . .
N3 N4 Ce2 113.2(7) . .
C39 N5 C20 111.2(8) . .
C20 N6 C21 128.0(8) . .
C27 N7 N8 109.0(9) . .
C28 N8 N7 111.6(8) . .
C28 N8 Ce2 133.0(6) . 2_756
N7 N8 Ce2 114.5(5) . 2_756
C1 N9 C39 117.1(8) . .
C39 N10 C40 131.6(8) . .
C46 N11 N12 111.6(8) . .
C47 N12 N11 114.0(8) . .
C47 N12 Ce1 129.6(7) . .
N11 N12 Ce1 116.3(6) . .
C58 N13 C96 110.2(9) . .
C65 N15 N16 114.4(8) . .
C66 N16 N15 111.1(8) . .
C66 N16 Ce1 132.9(7) . .
N15 N16 Ce1 116.0(6) . .
C96 N17 C77 111.7(9) . .
C96 N18 C97 132.8(10) . .
N20 N19 C103 117.7(8) . .
C104 N20 N19 112.4(8) . .
C104 N20 Ce1 133.4(6) . 2_756
N19 N20 Ce1 113.9(5) . 2_756
C58 N21 C77 109.1(10) . .
C78 N22 C77 132.3(10) . .
N24 N23 C84 118.2(10) . .
C85 N24 N23 116.8(9) . .
C85 N24 Ce2 129.7(7) . .
N23 N24 Ce2 113.2(6) . .
N2 C1 N9 123.4(8) . .
N2 C1 N1 113.4(9) . .
N9 C1 N1 123.2(10) . .
C3 C2 C7 118.1(10) . .
C3 C2 N2 130.2(10) . .
C7 C2 N2 111.7(10) . .
C2 C3 C4 120.2(10) . .
C3 C4 C5 123.9(9) . .
C6 C5 C4 115.1(10) . .
C6 C5 C8 125.6(11) . .
C4 C5 C8 119.1(10) . .
C5 C6 C7 122.8(12) . .
C2 C7 C6 119.2(12) . .
O1 C8 N3 121.7(10) . .
O1 C8 C5 121.4(11) . .
N3 C8 C5 116.8(12) . .
N4 C9 C10 126.5(13) . .
C9 C10 C11 122.3(15) . .
C9 C10 C15 123.1(17) . .
C11 C10 C15 113.4(15) . .
O2 C11 C10 122.7(13) . .
O2 C11 C12 112.0(16) . .
C10 C11 C12 125.2(15) . .
C13 C12 C11 115.5(17) . .
C12 C13 C14 122.5(16) . .
C15 C14 C13 117.7(17) . .
C15 C14 C19 127.8(18) . .
C13 C14 C19 114.5(15) . .
C14 C15 C10 125.0(18) . .
C14 C15 C16 117.6(17) . .
C10 C15 C16 117.2(15) . .
C17 C16 C15 113.7(17) . .
C16 C17 C18 126.0(19) . .
C19 C18 C17 123(2) . .
C18 C19 C14 110.7(19) . .
N1 C20 N6 120.9(8) . .
N1 C20 N5 126.6(8) . .
N6 C20 N5 112.5(8) . .
N6 C21 C22 126.8(8) . .
N6 C21 C26 113.6(9) . .
C22 C21 C26 119.6(9) . .
C23 C22 C21 121.2(9) . .
C22 C23 C24 120.3(9) . .
C23 C24 C25 120.6(8) . .
C23 C24 C27 113.9(10) . .
C25 C24 C27 124.5(9) . .
C26 C25 C24 121.6(9) . .
C25 C26 C21 116.0(10) . .
O3 C27 N7 124.6(11) . .
O3 C27 C24 122.2(11) . .
N7 C27 C24 111.9(13) . .
N8 C28 C29 127.0(11) . .
C30 C29 C37 118.6(9) . .
C30 C29 C28 118.8(11) . .
C37 C29 C28 122.0(11) . .
O4 C30 C29 123.5(10) . .
O4 C30 C31 116.6(10) . .
C29 C30 C31 119.9(10) . .
C32 C31 C30 118.1(10) . .
C31 C32 C38 123.4(10) . .
C34 C33 C38 125.2(15) . .
C33 C34 C35 117.4(16) . .
C34 C35 C36 117.7(15) . .
C37 C36 C35 123.4(13) . .
C36 C37 C38 115.9(12) . .
C36 C37 C29 123.0(11) . .
C38 C37 C29 121.1(11) . .
C32 C38 C33 121.4(12) . .
C32 C38 C37 118.9(10) . .
C33 C38 C37 119.7(13) . .
N10 C39 N9 115.3(8) . .
N10 C39 N5 118.9(9) . .
N9 C39 N5 125.7(9) . .
C41 C40 C45 118.1(10) . .
C41 C40 N10 116.7(9) . .
C45 C40 N10 125.2(9) . .
C40 C41 C42 121.8(11) . .
C41 C42 C43 121.2(10) . .
C44 C43 C42 115.3(10) . .
C44 C43 C46 118.7(9) . .
C42 C43 C46 126.0(10) . .
C45 C44 C43 122.8(9) . .
C44 C45 C40 120.5(9) . .
O5 C46 N11 124.7(9) . .
O5 C46 C43 119.6(9) . .
N11 C46 C43 115.7(10) . .
N12 C47 C48 125.6(10) . .
C49 C48 C47 121.8(10) . .
C49 C48 C53 120.2(11) . .
C47 C48 C53 117.7(11) . .
O6 C49 C48 122.3(11) . .
O6 C49 C50 120.2(11) . .
C48 C49 C50 117.1(10) . .
C51 C50 C49 121.1(12) . .
C50 C51 C52 125.8(12) . .
C51 C52 C53 114.0(12) . .
C51 C52 C57 129.7(13) . .
C53 C52 C57 116.1(14) . .
C52 C53 C54 115.4(12) . .
C52 C53 C48 120.8(13) . .
C54 C53 C48 123.4(12) . .
C55 C54 C53 117.3(14) . .
C56 C55 C54 125.9(17) . .
C57 C56 C55 113.7(15) . .
C56 C57 C52 130.6(15) . .
N13 C58 N21 131.1(12) . .
N13 C58 N14 113.9(11) . .
N21 C58 N14 114.9(12) . .
N13 C58 N14' 103.2(13) . .
N21 C58 N14' 117.8(13) . .
N14 C58 N14' 35.3(10) . .
C58 N14 C59 129.5(12) . .
C60 C59 C64 121.6(18) . .
C60 C59 N14 125.7(16) . .
C64 C59 N14 112.7(15) . .
C59 C60 C61 119.6(18) . .
C62 C61 C60 120.9(16) . .
C62 C63 C64 120.2(17) . .
C59 C64 C63 119.9(18) . .
C63 C62 C61 116.6(14) . .
C63 C62 C65 127.6(13) . .
C61 C62 C65 115.7(13) . .
C60' C59' C64' 113(2) . .
C60' C59' N14' 127(2) . .
C64' C59' N14' 116(2) . .
C59' C60' C61' 127(2) . .
C62' C61' C60' 112(2) . .
C63' C62' C61' 125(2) . .
C63' C62' C65 121(2) . .
C61' C62' C65 114.0(19) . .
C62' C63' C64' 113(2) . .
C63' C64' C59' 125(2) . .
C59' N14' C58 121.8(19) . .
O7 C65 N15 120.5(9) . .
O7 C65 C62 123.2(10) . .
N15 C65 C62 116.3(10) . .
O7 C65 C62' 118.6(14) . .
N15 C65 C62' 116.3(13) . .
C62 C65 C62' 24.3(12) . .
N16 C66 C67 121.4(10) . .
C68 C67 C75 121.3(9) . .
C68 C67 C66 121.7(10) . .
C75 C67 C66 116.3(10) . .
O8 C68 C67 122.3(9) . .
O8 C68 C69 116.2(9) . .
C67 C68 C69 121.5(10) . .
C70 C69 C68 117.5(10) . .
C69 C70 C76 123.7(10) . .
C72 C71 C76 116.4(11) . .
C73 C72 C71 123.0(13) . .
C74 C73 C72 116.7(13) . .
C73 C74 C75 127.5(12) . .
C74 C75 C67 126.7(10) . .
C74 C75 C76 115.5(11) . .
C67 C75 C76 117.4(10) . .
C75 C76 C70 118.3(10) . .
C75 C76 C71 120.6(11) . .
C70 C76 C71 121.0(11) . .
N17 C77 N21 129.1(10) . .
N17 C77 N22 116.7(10) . .
N21 C77 N22 114.1(10) . .
N22 C78 C83 126.2(12) . .
N22 C78 C79 112.5(12) . .
C83 C78 C79 120.8(12) . .
C78 C79 C80 114.0(12) . .
C81 C80 C79 121.0(11) . .
C82 C81 C80 120.1(11) . .
C82 C81 C84 120.1(10) . .
C80 C81 C84 118.8(12) . .
C81 C82 C83 122.6(11) . .
C82 C83 C78 120.3(11) . .
O11 C84 N23 119.7(12) . .
O11 C84 C81 122.7(10) . .
N23 C84 C81 117.6(11) . .
N24 C85 C86 127.0(11) . .
C87 C86 C85 119.4(10) . .
C87 C86 C94 124.4(10) . .
C85 C86 C94 116.1(11) . .
O12 C87 C86 124.2(10) . .
O12 C87 C88 120.2(12) . .
C86 C87 C88 115.1(10) . .
C87 C88 C89 125.5(13) . .
C88 C89 C95 117.8(13) . .
C91 C90 C95 119.5(13) . .
C92 C91 C90 118.7(13) . .
C91 C92 C93 121.8(13) . .
C94 C93 C92 124.1(12) . .
C93 C94 C95 115.1(11) . .
C93 C94 C86 128.1(11) . .
C95 C94 C86 116.8(11) . .
C90 C95 C89 119.2(15) . .
C90 C95 C94 120.5(13) . .
C89 C95 C94 120.1(12) . .
N17 C96 N18 112.2(10) . .
N17 C96 N13 128.2(10) . .
N18 C96 N13 119.5(10) . .
N18 C97 C102 118.2(11) . .
N18 C97 C98 122.3(11) . .
C102 C97 C98 119.1(10) . .
C99 C98 C97 116.5(10) . .
C100 C99 C98 121.2(10) . .
C99 C100 C101 121.4(10) . .
C99 C100 C103 116.7(10) . .
C101 C100 C103 121.7(10) . .
C102 C101 C100 121.2(10) . .
C101 C102 C97 120.2(11) . .
O9 C103 N19 119.9(9) . .
O9 C103 C100 120.9(10) . .
N19 C103 C100 119.2(10) . .
N20 C104 C105 120.8(9) . .
C106 C105 C113 123.1(10) . .
C106 C105 C104 121.8(8) . .
C113 C105 C104 115.0(9) . .
O10 C106 C105 123.8(9) . .
O10 C106 C107 117.7(9) . .
C105 C106 C107 118.0(10) . .
C108 C107 C106 122.9(11) . .
C107 C108 C114 119.7(11) . .
C110 C109 C114 118.5(14) . .
C111 C110 C109 123.3(15) . .
C112 C111 C110 121.2(14) . .
C111 C112 C113 120.1(12) . .
C112 C113 C105 124.6(10) . .
C112 C113 C114 122.2(10) . .
C105 C113 C114 113.2(10) . .
C108 C114 C113 122.9(10) . .
C108 C114 C109 122.6(13) . .
C113 C114 C109 114.5(13) . .
C202 N201 C203 119(2) . .
C202 N201 C201 111(2) . .
C203 N201 C201 128.9(12) . .
O201 C203 N201 120.3(15) . .
C206 N202 C204 122.8(10) . .
C206 N202 C205 115.2(10) . .
C204 N202 C205 122.0(10) . .
O202 C206 N202 132.3(11) . .
C209 N203 C208 126.3(13) . .
C209 N203 C207 124.3(12) . .
C208 N203 C207 108.7(12) . .
O203 C209 N203 132.0(16) . .
C212 N204 C211 119.4(19) . .
C212 N204 C210 109.3(17) . .
C211 N204 C210 130.7(18) . .
N204 C212 O204 128.9(19) . .
C215 N205 C213 129(3) . .
C215 N205 C214 123(3) . .
C213 N205 C214 104.9(17) . .
O205 C215 N205 133(4) . .
O206 C218 N206 126(2) . .
C218 N206 C217 121.0(14) . .
C218 N206 C216 121.4(15) . .
C217 N206 C216 113.8(13) . .
O300 C300 O300 139(2) 2_755 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ce1 O10 2.171(6) 2_756
Ce1 O8 2.206(7) .
Ce1 O6 2.234(6) .
Ce1 O5 2.387(6) .
Ce1 O7 2.411(5) .
Ce1 O9 2.464(6) 2_756
Ce1 N16 2.583(9) .
Ce1 N12 2.588(8) .
Ce1 N20 2.617(7) 2_756
Ce2 O4 2.185(7) 2_756
Ce2 O12 2.201(8) .
Ce2 O2 2.279(9) .
Ce2 O3 2.347(7) 2_756
Ce2 O1 2.372(6) .
Ce2 O11 2.483(8) .
Ce2 N8 2.611(8) 2_756
Ce2 N24 2.624(9) .
Ce2 N4 2.632(10) .
O1 C8 1.267(13) .
O2 C11 1.331(16) .
O3 C27 1.169(15) .
O3 Ce2 2.347(7) 2_756
O4 C30 1.337(11) .
O4 Ce2 2.185(7) 2_756
O5 C46 1.211(11) .
O6 C49 1.247(10) .
O7 C65 1.246(10) .
O8 C68 1.324(11) .
O9 C103 1.242(11) .
O9 Ce1 2.464(6) 2_756
O10 C106 1.306(11) .
O10 Ce1 2.171(6) 2_756
O11 C84 1.206(12) .
O12 C87 1.259(11) .
N1 C20 1.315(11) .
N1 C1 1.370(10) .
N2 C1 1.328(12) .
N2 C2 1.379(10) .
N3 C8 1.349(13) .
N3 N4 1.384(10) .
N4 C9 1.280(13) .
N5 C39 1.376(11) .
N5 C20 1.403(11) .
N6 C20 1.372(10) .
N6 C21 1.399(11) .
N7 C27 1.414(14) .
N7 N8 1.425(9) .
N8 C28 1.264(10) .
N8 Ce2 2.611(8) 2_756
N9 C1 1.330(11) .
N9 C39 1.345(11) .
N10 C39 1.331(11) .
N10 C40 1.426(12) .
N11 C46 1.331(11) .
N11 N12 1.388(10) .
N12 C47 1.322(11) .
N13 C58 1.303(14) .
N13 C96 1.344(13) .
N15 C65 1.358(11) .
N15 N16 1.421(9) .
N16 C66 1.346(12) .
N17 C96 1.296(12) .
N17 C77 1.298(13) .
N18 C96 1.332(12) .
N18 C97 1.408(13) .
N19 N20 1.333(9) .
N19 C103 1.378(12) .
N20 C104 1.287(10) .
N20 Ce1 2.617(7) 2_756
N21 C58 1.297(13) .
N21 C77 1.351(13) .
N22 C78 1.380(14) .
N22 C77 1.478(14) .
N23 N24 1.356(10) .
N23 C84 1.397(12) .
N24 C85 1.302(12) .
C2 C3 1.326(11) .
C2 C7 1.370(16) .
C3 C4 1.378(11) .
C4 C5 1.381(14) .
C5 C6 1.294(14) .
C5 C8 1.493(13) .
C6 C7 1.436(14) .
C9 C10 1.382(16) .
C10 C11 1.395(19) .
C10 C15 1.393(19) .
C11 C12 1.464(17) .
C12 C13 1.339(19) .
C13 C14 1.43(2) .
C14 C15 1.381(18) .
C14 C19 1.49(2) .
C15 C16 1.43(2) .
C16 C17 1.296(19) .
C17 C18 1.536(19) .
C18 C19 1.21(2) .
C21 C22 1.441(13) .
C21 C26 1.496(12) .
C22 C23 1.349(12) .
C23 C24 1.403(12) .
C24 C25 1.436(14) .
C24 C27 1.509(15) .
C25 C26 1.389(12) .
C28 C29 1.452(12) .
C29 C30 1.394(14) .
C29 C37 1.436(15) .
C30 C31 1.466(13) .
C31 C32 1.366(14) .
C32 C38 1.386(15) .
C33 C34 1.308(18) .
C33 C38 1.388(15) .
C34 C35 1.408(17) .
C35 C36 1.423(15) .
C36 C37 1.362(15) .
C37 C38 1.393(14) .
C40 C41 1.332(13) .
C40 C45 1.397(12) .
C41 C42 1.381(13) .
C42 C43 1.410(13) .
C43 C44 1.373(12) .
C43 C46 1.495(13) .
C44 C45 1.360(12) .
C47 C48 1.439(14) .
C48 C49 1.376(15) .
C48 C53 1.483(15) .
C49 C50 1.392(14) .
C50 C51 1.361(15) .
C51 C52 1.399(17) .
C52 C53 1.399(16) .
C52 C57 1.412(16) .
C53 C54 1.459(17) .
C54 C55 1.396(15) .
C55 C56 1.34(2) .
C56 C57 1.248(17) .
C58 N14 1.378(15) .
C58 N14' 1.50(3) .
N14 C59 1.469(17) .
C59 C60 1.27(2) .
C59 C64 1.377(19) .
C60 C61 1.44(2) .
C61 C62 1.392(18) .
C63 C62 1.381(19) .
C63 C64 1.40(2) .
C62 C65 1.465(16) .
C59' C60' 1.367(17) .
C59' C64' 1.415(18) .
C59' N14' 1.47(3) .
C60' C61' 1.407(17) .
C61' C62' 1.404(18) .
C62' C63' 1.396(18) .
C62' C65 1.48(2) .
C63' C64' 1.412(18) .
C66 C67 1.488(13) .
C67 C68 1.383(13) .
C67 C75 1.422(13) .
C68 C69 1.424(12) .
C69 C70 1.338(13) .
C70 C76 1.443(14) .
C71 C72 1.406(13) .
C71 C76 1.461(14) .
C72 C73 1.390(13) .
C73 C74 1.346(15) .
C74 C75 1.374(14) .
C75 C76 1.423(13) .
C78 C83 1.365(14) .
C78 C79 1.382(16) .
C79 C80 1.441(15) .
C80 C81 1.369(14) .
C81 C82 1.271(14) .
C81 C84 1.529(15) .
C82 C83 1.334(14) .
C85 C86 1.416(13) .
C86 C87 1.368(14) .
C86 C94 1.452(14) .
C87 C88 1.384(15) .
C88 C89 1.406(15) .
C89 C95 1.411(17) .
C90 C91 1.390(17) .
C90 C95 1.387(15) .
C91 C92 1.311(16) .
C92 C93 1.353(13) .
C93 C94 1.341(13) .
C94 C95 1.420(15) .
C97 C102 1.412(14) .
C97 C98 1.461(14) .
C98 C99 1.436(13) .
C99 C100 1.336(12) .
C100 C101 1.389(13) .
C100 C103 1.525(13) .
C101 C102 1.355(13) .
C104 C105 1.467(12) .
C105 C106 1.406(12) .
C105 C113 1.458(12) .
C106 C107 1.480(13) .
C107 C108 1.300(13) .
C108 C114 1.445(16) .
C109 C110 1.426(13) .
C109 C114 1.493(15) .
C110 C111 1.392(14) .
C111 C112 1.355(15) .
C112 C113 1.431(14) .
C113 C114 1.490(16) .
O201 C203 1.210(13) .
N201 C202 1.10(3) .
N201 C203 1.272(18) .
N201 C201 1.409(19) .
O202 C206 1.230(12) .
N202 C206 1.311(12) .
N202 C204 1.476(13) .
N202 C205 1.485(13) .
O203 C209 1.130(14) .
N203 C209 1.228(16) .
N203 C208 1.381(17) .
N203 C207 1.408(16) .
O204 C212 1.222(18) .
N204 C212 1.200(18) .
N204 C211 1.28(2) .
N204 C210 1.54(2) .
N205 C215 1.13(3) .
N205 C213 1.41(4) .
N205 C214 1.49(3) .
O205 C215 1.11(3) .
O206 C218 1.27(3) .
C216 N206 1.426(17) .
C217 N206 1.416(17) .
C218 N206 1.319(17) .
C300 O300 1.060(12) 2_755
C300 O300 1.060(12) .
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 -0.007 0.016 -0.015 6846 1000 ' '
2 0.500 0.390 0.500 41 10 ' '
3 1.000 0.890 0.500 41 10 ' '
4 0.000 0.628 0.500 56 14 ' '
5 0.500 0.128 0.500 56 14 ' '
