#------------------------------------------------------------------------------
#$Date: 2016-03-26 18:16:36 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180420 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/89/7208934.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_7208934
loop_
_publ_author_name
'Qin, Xiao'
'Ni, Xin-Long'
'Hu, Jing-Xu'
'Chen, Kai'
'Zhang, Yun-Qian'
'Redshaw, Carl'
'Zhu, Qian-Jiang'
'Xue, Sai-Feng'
'Tao, Zhu'
_publ_section_title
;
 Macrocycle-based metal ion complexation: a study of the lanthanide
 contraction effect towards hexacyclohexanocucurbit[6]uil
;
_journal_issue                   4
_journal_name_full               CrystEngComm
_journal_page_first              738
_journal_paper_doi               10.1039/c2ce26225h
_journal_volume                  15
_journal_year                    2013
_chemical_formula_sum            'C120 H208 Ce4 N60 O92'
_chemical_formula_weight         4523.94
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                104.115(3)
_cell_angle_beta                 95.999(3)
_cell_angle_gamma                119.254(2)
_cell_formula_units_Z            1
_cell_length_a                   15.5784(9)
_cell_length_b                   15.6145(9)
_cell_length_c                   20.8875(17)
_cell_measurement_temperature    223(2)
_cell_volume                     4146.1(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  'Bruker CCD Area Detector'
_diffrn_measurement_method       'φ and ω scan'
_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  0.0342
_diffrn_reflns_av_sigmaI/netI    0.0377
_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       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            44618
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.58
_exptl_absorpt_coefficient_mu    1.208
_exptl_absorpt_correction_T_max  0.8119
_exptl_absorpt_correction_T_min  0.7363
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2008)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.812
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2316
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.18
_platon_squeeze_details
;
;
_refine_diff_density_max         3.183
_refine_diff_density_min         -1.102
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1172
_refine_ls_number_reflns         15766
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0483
_refine_ls_R_factor_gt           0.0440
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0619P)²+12.0928P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1173
_refine_ls_wR_factor_ref         0.1204
_reflns_number_gt                14077
_reflns_number_total             15766
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce26225h.txt
_cod_data_source_block           a6
_cod_database_code               7208934
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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
N27 N -0.6069(4) -0.5079(4) 0.6314(3) 0.0484(12) Uani 1 1 d .
N28 N 0.6147(3) -0.0635(3) 0.9025(2) 0.0383(10) Uani 1 1 d .
N29 N -0.0644(6) -0.6467(5) 0.5812(3) 0.0770(19) Uani 1 1 d .
N30 N -0.4130(4) -0.8208(4) 0.6425(3) 0.077(2) Uani 1 1 d D
O19 O -0.5331(4) -0.5071(4) 0.6606(3) 0.0710(13) Uani 1 1 d .
O20 O -0.6383(5) -0.4586(5) 0.6623(3) 0.0932(19) Uani 1 1 d .
O21 O -0.6495(6) -0.5617(5) 0.5701(3) 0.111(2) Uani 1 1 d .
O22 O 0.6167(4) -0.0862(3) 0.95508(19) 0.0564(11) Uani 1 1 d .
O23 O 0.6248(4) -0.1138(4) 0.8524(2) 0.0624(12) Uani 1 1 d .
O24 O 0.6013(5) 0.0069(4) 0.9008(3) 0.094(2) Uani 1 1 d .
O25 O -0.1247(5) -0.6910(5) 0.6109(3) 0.0810(15) Uani 1 1 d .
O26 O 0.0228(5) -0.5656(5) 0.6083(4) 0.113(2) Uani 1 1 d .
O27 O -0.0939(8) -0.6851(7) 0.5182(3) 0.162(4) Uani 1 1 d .
O28 O -0.4045(4) -0.7535(3) 0.6933(3) 0.0777(15) Uani 1 1 d D
O29 O -0.4283(8) -0.8027(8) 0.5886(4) 0.53(2) Uani 1 1 d D
O30 O -0.4177(6) -0.9001(6) 0.6489(6) 0.180(5) Uani 1 1 d D
N25 N 0.1531(3) 0.1340(3) 0.78753(18) 0.0292(8) Uani 1 1 d .
N26 N 0.2004(3) 0.3697(3) 1.08989(18) 0.0307(8) Uani 1 1 d .
O1W O -0.0993(3) -0.0301(2) 0.37798(16) 0.0373(8) Uani 1 1 d .
O2W O 0.0634(2) 0.0234(2) 0.88464(15) 0.0296(7) Uani 1 1 d .
O3W O 0.0261(2) 0.1072(2) 1.01137(15) 0.0330(7) Uani 1 1 d .
O4W O -0.1365(3) 0.0744(2) 0.48975(15) 0.0344(7) Uani 1 1 d .
O5W O 0.2214(3) 0.1222(3) 1.03415(16) 0.0360(7) Uani 1 1 d .
O6W O -0.1166(3) -0.1698(3) 0.46614(16) 0.0421(9) Uani 1 1 d .
O7W O -0.3821(3) -0.2757(3) 0.4405(2) 0.0571(11) Uani 1 1 d .
O8W O -0.3529(3) -0.0709(4) 0.48342(18) 0.0579(12) Uani 1 1 d .
O13 O 0.1892(2) 0.2053(2) 0.84531(14) 0.0312(7) Uani 1 1 d .
O14 O 0.0793(3) 0.1164(3) 0.7478(2) 0.0561(11) Uani 1 1 d .
O15 O 0.1958(4) 0.0879(4) 0.7724(2) 0.0722(14) Uani 1 1 d .
O16 O 0.2611(2) 0.3382(3) 1.08742(16) 0.0373(8) Uani 1 1 d .
O17 O 0.1293(2) 0.3307(2) 1.03713(16) 0.0334(7) Uani 1 1 d .
O18 O 0.2094(3) 0.4340(3) 1.14173(19) 0.0511(10) Uani 1 1 d .
Ce1 Ce 0.172197(16) 0.205910(16) 0.961778(10) 0.01898(7) Uani 1 1 d .
Ce2 Ce -0.232642(17) -0.115474(17) 0.434949(10) 0.02225(7) Uani 1 1 d .
C1 C 0.3839(3) 0.2075(3) 0.90139(18) 0.0164(7) Uani 1 1 d .
C2 C 0.4671(3) 0.1628(3) 0.82412(18) 0.0166(7) Uani 1 1 d .
C3 C 0.4918(3) 0.2754(3) 0.83262(18) 0.0171(7) Uani 1 1 d .
C4 C 0.3978(3) 0.1650(3) 0.72099(19) 0.0172(7) Uani 1 1 d .
C5 C 0.4580(3) 0.3953(3) 0.91899(18) 0.0173(7) Uani 1 1 d .
H5A H 0.4512 0.3989 0.9655 0.021 Uiso 1 1 calc R
H5B H 0.5284 0.4488 0.9229 0.021 Uiso 1 1 calc R
C6 C 0.4460(3) 0.3460(3) 0.74523(19) 0.0168(7) Uani 1 1 d .
H6A H 0.4337 0.3265 0.6954 0.020 Uiso 1 1 calc R
H6B H 0.5149 0.4083 0.7657 0.020 Uiso 1 1 calc R
C7 C 0.3085(3) 0.4081(3) 0.90964(18) 0.0162(7) Uani 1 1 d .
C8 C 0.3955(3) 0.4536(3) 0.82717(18) 0.0147(7) Uani 1 1 d .
C9 C 0.2981(3) 0.4613(3) 0.81587(17) 0.0135(7) Uani 1 1 d .
C10 C 0.2827(3) 0.3326(3) 0.72136(18) 0.0154(7) Uani 1 1 d .
C11 C 0.1622(3) 0.4255(3) 0.88534(18) 0.0174(7) Uani 1 1 d .
H11A H 0.1619 0.4244 0.9320 0.021 Uiso 1 1 calc R
H11B H 0.1649 0.4889 0.8836 0.021 Uiso 1 1 calc R
C12 C 0.1505(3) 0.3752(3) 0.70773(19) 0.0174(7) Uani 1 1 d .
H12A H 0.1620 0.4452 0.7183 0.021 Uiso 1 1 calc R
H12B H 0.1477 0.3501 0.6593 0.021 Uiso 1 1 calc R
C13 C 0.0096(3) 0.2483(3) 0.85443(18) 0.0175(7) Uani 1 1 d .
C14 C 0.0159(3) 0.3347(3) 0.77625(18) 0.0150(7) Uani 1 1 d .
C15 C -0.0946(3) 0.2353(3) 0.75852(18) 0.0157(7) Uani 1 1 d .
C16 C -0.0189(3) 0.2159(3) 0.66949(18) 0.0164(7) Uani 1 1 d .
C17 C -0.1688(3) 0.1036(3) 0.82188(19) 0.0187(7) Uani 1 1 d .
H17A H -0.1494 0.1062 0.8688 0.022 Uiso 1 1 calc R
H17B H -0.2271 0.1122 0.8179 0.022 Uiso 1 1 calc R
C18 C -0.2007(3) 0.0829(3) 0.64549(18) 0.0163(7) Uani 1 1 d .
H18A H -0.1972 0.0763 0.5981 0.020 Uiso 1 1 calc R
H18B H -0.2553 0.0957 0.6522 0.020 Uiso 1 1 calc R
C19 C -0.1918(3) -0.0675(3) 0.8003(2) 0.0198(8) Uani 1 1 d .
C20 C -0.2738(3) -0.0492(3) 0.70860(19) 0.0178(7) Uani 1 1 d .
C21 C -0.2988(3) -0.1643(3) 0.6895(2) 0.0205(8) Uani 1 1 d .
C22 C -0.2175(3) -0.0876(3) 0.61231(18) 0.0176(7) Uani 1 1 d .
C23 C -0.2619(3) -0.2559(3) 0.7654(2) 0.0231(8) Uani 1 1 d .
H23A H -0.2555 -0.2437 0.8144 0.028 Uiso 1 1 calc R
H23B H -0.3313 -0.3146 0.7406 0.028 Uiso 1 1 calc R
C24 C -0.2521(3) -0.2639(3) 0.5967(2) 0.0221(8) Uani 1 1 d .
H24A H -0.2391 -0.2596 0.5523 0.026 Uiso 1 1 calc R
H24B H -0.3202 -0.3256 0.5878 0.026 Uiso 1 1 calc R
C25 C -0.1078(3) -0.2592(3) 0.7927(2) 0.0196(8) Uani 1 1 d .
C26 C -0.1983(3) -0.3404(3) 0.6767(2) 0.0207(8) Uani 1 1 d .
C27 C -0.1023(3) -0.3501(3) 0.68732(19) 0.0192(8) Uani 1 1 d .
C28 C -0.0867(3) -0.2489(3) 0.61765(19) 0.0199(8) Uani 1 1 d .
C29 C 0.0318(3) -0.2895(3) 0.7988(2) 0.0203(8) Uani 1 1 d .
H29A H 0.0269 -0.3565 0.7825 0.024 Uiso 1 1 calc R
H29B H 0.0313 -0.2752 0.8471 0.024 Uiso 1 1 calc R
C30 C 0.0451(3) -0.2904(3) 0.6296(2) 0.0212(8) Uani 1 1 d .
H30A H 0.0336 -0.3599 0.6232 0.025 Uiso 1 1 calc R
H30B H 0.0487 -0.2787 0.5857 0.025 Uiso 1 1 calc R
C31 C 0.1858(3) -0.1130(3) 0.84305(19) 0.0193(8) Uani 1 1 d .
C32 C 0.1787(3) -0.2245(3) 0.74202(19) 0.0183(7) Uani 1 1 d .
C33 C 0.2899(3) -0.1233(3) 0.77143(18) 0.0178(7) Uani 1 1 d .
C34 C 0.2165(3) -0.1336(3) 0.6643(2) 0.0210(8) Uani 1 1 d .
C35 C 0.3614(3) 0.0341(3) 0.88243(18) 0.0189(8) Uani 1 1 d .
H35A H 0.4181 0.0237 0.8907 0.023 Uiso 1 1 calc R
H35B H 0.3396 0.0415 0.9247 0.023 Uiso 1 1 calc R
C36 C 0.3954(3) 0.0048(3) 0.71370(19) 0.0190(8) Uani 1 1 d .
H36A H 0.3934 0.0006 0.6659 0.023 Uiso 1 1 calc R
H36B H 0.4534 0.0006 0.7318 0.023 Uiso 1 1 calc R
C37 C 0.5639(3) 0.1627(3) 0.8451(2) 0.0229(8) Uani 1 1 d .
H37A H 0.5454 0.0935 0.8464 0.027 Uiso 1 1 calc R
H37B H 0.6029 0.1772 0.8111 0.027 Uiso 1 1 calc R
C38 C 0.6298(3) 0.2445(3) 0.9153(2) 0.0300(9) Uani 1 1 d .
H38A H 0.6921 0.2439 0.9268 0.036 Uiso 1 1 calc R
H38B H 0.5926 0.2261 0.9497 0.036 Uiso 1 1 calc R
C39 C 0.6592(3) 0.3552(3) 0.9183(2) 0.0265(9) Uani 1 1 d .
H39A H 0.6417 0.3861 0.9575 0.032 Uiso 1 1 calc R
H39B H 0.7331 0.3985 0.9254 0.032 Uiso 1 1 calc R
C40 C 0.6057(3) 0.3563(3) 0.8534(2) 0.0210(8) Uani 1 1 d .
H40A H 0.6166 0.4258 0.8611 0.025 Uiso 1 1 calc R
H40B H 0.6353 0.3419 0.8161 0.025 Uiso 1 1 calc R
C41 C 0.4940(3) 0.5561(3) 0.8379(2) 0.0216(8) Uani 1 1 d .
H41A H 0.5524 0.5497 0.8507 0.026 Uiso 1 1 calc R
H41B H 0.4955 0.5709 0.7949 0.026 Uiso 1 1 calc R
C42 C 0.5034(4) 0.6463(3) 0.8935(2) 0.0317(10) Uani 1 1 d .
H42A H 0.5617 0.7119 0.8937 0.038 Uiso 1 1 calc R
H42B H 0.5174 0.6390 0.9380 0.038 Uiso 1 1 calc R
C43 C 0.4082(3) 0.6522(3) 0.8842(2) 0.0284(9) Uani 1 1 d .
H43A H 0.3808 0.6438 0.9239 0.034 Uiso 1 1 calc R
H43B H 0.4277 0.7216 0.8831 0.034 Uiso 1 1 calc R
C44 C 0.3251(3) 0.5707(3) 0.8198(2) 0.0200(8) Uani 1 1 d .
H44A H 0.3482 0.5851 0.7796 0.024 Uiso 1 1 calc R
H44B H 0.2642 0.5747 0.8194 0.024 Uiso 1 1 calc R
C45 C 0.0138(3) 0.4326(3) 0.7834(2) 0.0210(8) Uani 1 1 d .
H45A H -0.0209 0.4268 0.7392 0.025 Uiso 1 1 calc R
H45B H 0.0838 0.4932 0.7970 0.025 Uiso 1 1 calc R
C46 C -0.0414(3) 0.4485(3) 0.8367(2) 0.0276(9) Uani 1 1 d .
H46A H -0.0508 0.5058 0.8354 0.033 Uiso 1 1 calc R
H46B H 0.0013 0.4691 0.8823 0.033 Uiso 1 1 calc R
C47 C -0.1462(3) 0.3505(3) 0.8258(2) 0.0267(9) Uani 1 1 d .
H47A H -0.1448 0.3262 0.8647 0.032 Uiso 1 1 calc R
H47B H -0.1982 0.3687 0.8243 0.032 Uiso 1 1 calc R
C48 C -0.1753(3) 0.2630(3) 0.7602(2) 0.0209(8) Uani 1 1 d .
H48A H -0.1839 0.2844 0.7209 0.025 Uiso 1 1 calc R
H48B H -0.2407 0.2012 0.7566 0.025 Uiso 1 1 calc R
C49 C -0.3703(3) -0.0456(3) 0.7070(2) 0.0218(8) Uani 1 1 d .
H49A H -0.4012 -0.0706 0.7423 0.026 Uiso 1 1 calc R
H49B H -0.3527 0.0265 0.7168 0.026 Uiso 1 1 calc R
C50 C -0.4465(3) -0.1135(3) 0.6370(2) 0.0260(9) Uani 1 1 d .
H50A H -0.4195 -0.0816 0.6030 0.031 Uiso 1 1 calc R
H50B H -0.5104 -0.1162 0.6383 0.031 Uiso 1 1 calc R
C51 C -0.4684(3) -0.2249(3) 0.6150(3) 0.0351(10) Uani 1 1 d .
H51A H -0.5420 -0.2742 0.6053 0.042 Uiso 1 1 calc R
H51B H -0.4484 -0.2386 0.5725 0.042 Uiso 1 1 calc R
C52 C -0.4133(3) -0.2445(3) 0.6680(2) 0.0276(9) Uani 1 1 d .
H52A H -0.4255 -0.3147 0.6493 0.033 Uiso 1 1 calc R
H52B H -0.4403 -0.2412 0.7083 0.033 Uiso 1 1 calc R
C53 C -0.2984(3) -0.4469(3) 0.6469(2) 0.0287(9) Uani 1 1 d .
H53A H -0.3562 -0.4375 0.6474 0.034 Uiso 1 1 calc R
H53B H -0.3036 -0.4808 0.5993 0.034 Uiso 1 1 calc R
C54 C -0.3027(4) -0.5157(3) 0.6888(3) 0.0374(11) Uani 1 1 d .
H54A H -0.3050 -0.4848 0.7350 0.045 Uiso 1 1 calc R
H54B H -0.3658 -0.5845 0.6678 0.045 Uiso 1 1 calc R
C55 C -0.2125(3) -0.5297(3) 0.6944(3) 0.0346(10) Uani 1 1 d .
H55A H -0.2374 -0.6034 0.6716 0.042 Uiso 1 1 calc R
H55B H -0.1812 -0.5111 0.7428 0.042 Uiso 1 1 calc R
C56 C -0.1313(3) -0.4638(3) 0.6628(2) 0.0252(8) Uani 1 1 d .
H56A H -0.1571 -0.4930 0.6128 0.030 Uiso 1 1 calc R
H56B H -0.0704 -0.4665 0.6752 0.030 Uiso 1 1 calc R
C57 C 0.1789(3) -0.3248(3) 0.7289(2) 0.0227(8) Uani 1 1 d .
H57A H 0.1940 -0.3341 0.7725 0.027 Uiso 1 1 calc R
H57B H 0.1114 -0.3847 0.7014 0.027 Uiso 1 1 calc R
C58 C 0.2587(3) -0.3198(3) 0.6911(2) 0.0282(9) Uani 1 1 d .
H58A H 0.2436 -0.3099 0.6477 0.034 Uiso 1 1 calc R
H58B H 0.2556 -0.3861 0.6805 0.034 Uiso 1 1 calc R
C59 C 0.3665(3) -0.2305(3) 0.7336(2) 0.0289(9) Uani 1 1 d .
H59A H 0.4025 -0.2597 0.7520 0.035 Uiso 1 1 calc R
H59B H 0.4038 -0.1955 0.7036 0.035 Uiso 1 1 calc R
C60 C 0.3674(3) -0.1503(3) 0.7925(2) 0.0242(8) Uani 1 1 d .
H60A H 0.3524 -0.1777 0.8301 0.029 Uiso 1 1 calc R
H60B H 0.4356 -0.0866 0.8093 0.029 Uiso 1 1 calc R
N1 N 0.3988(2) 0.1309(2) 0.86828(16) 0.0175(6) Uani 1 1 d .
N2 N 0.4412(2) 0.2941(2) 0.88395(15) 0.0164(6) Uani 1 1 d .
N3 N 0.4134(2) 0.1055(2) 0.75214(16) 0.0172(6) Uani 1 1 d .
N4 N 0.4413(2) 0.2623(2) 0.76532(15) 0.0169(6) Uani 1 1 d .
N5 N 0.3910(2) 0.4214(2) 0.88765(15) 0.0153(6) Uani 1 1 d .
N6 N 0.2541(2) 0.4313(2) 0.87115(15) 0.0154(6) Uani 1 1 d .
N7 N 0.3732(2) 0.3713(2) 0.76547(15) 0.0152(6) Uani 1 1 d .
N8 N 0.2367(2) 0.3825(2) 0.74868(15) 0.0154(6) Uani 1 1 d .
N9 N 0.0677(2) 0.3358(2) 0.83888(15) 0.0161(6) Uani 1 1 d .
N10 N -0.0843(2) 0.1906(2) 0.81081(15) 0.0165(6) Uani 1 1 d .
N11 N 0.0536(2) 0.3072(2) 0.71822(15) 0.0161(6) Uani 1 1 d .
N12 N -0.1054(2) 0.1717(2) 0.69069(15) 0.0155(6) Uani 1 1 d .
N13 N -0.2008(2) 0.0021(2) 0.77569(16) 0.0190(6) Uani 1 1 d .
N14 N -0.2466(2) -0.1630(2) 0.75134(16) 0.0201(7) Uani 1 1 d .
N15 N -0.2269(2) -0.0150(2) 0.65538(15) 0.0172(6) Uani 1 1 d .
N16 N -0.2515(2) -0.1724(2) 0.63313(16) 0.0202(7) Uani 1 1 d .
N17 N -0.1906(3) -0.2838(3) 0.74597(17) 0.0226(7) Uani 1 1 d .
N18 N -0.0571(2) -0.2995(2) 0.76088(16) 0.0203(7) Uani 1 1 d .
N19 N -0.1778(2) -0.2779(2) 0.63250(16) 0.0203(7) Uani 1 1 d .
N20 N -0.0411(3) -0.2889(3) 0.64842(17) 0.0220(7) Uani 1 1 d .
N21 N 0.1282(2) -0.2091(2) 0.79425(16) 0.0195(7) Uani 1 1 d .
N22 N 0.2778(2) -0.0582(2) 0.82945(16) 0.0187(6) Uani 1 1 d .
N23 N 0.1413(2) -0.2138(2) 0.67910(16) 0.0197(7) Uani 1 1 d .
N24 N 0.3037(2) -0.0835(2) 0.71508(16) 0.0183(6) Uani 1 1 d .
O1 O 0.3332(2) 0.2027(2) 0.94310(13) 0.0213(6) Uani 1 1 d .
O2 O 0.2894(2) 0.3831(2) 0.96108(13) 0.0200(5) Uani 1 1 d .
O3 O 0.0377(2) 0.2269(2) 0.90278(14) 0.0240(6) Uani 1 1 d .
O4 O -0.1423(2) -0.0466(2) 0.85725(14) 0.0245(6) Uani 1 1 d .
O5 O -0.0831(2) -0.2104(2) 0.85360(14) 0.0256(6) Uani 1 1 d .
O6 O 0.1600(2) -0.0815(2) 0.89187(14) 0.0252(6) Uani 1 1 d .
O7 O 0.3529(2) 0.1352(2) 0.66023(13) 0.0224(6) Uani 1 1 d .
O8 O 0.2483(2) 0.2646(2) 0.66505(13) 0.0217(6) Uani 1 1 d .
O9 O -0.0088(2) 0.1798(2) 0.61366(13) 0.0237(6) Uani 1 1 d .
O10 O -0.1848(2) -0.0803(2) 0.56094(13) 0.0220(6) Uani 1 1 d .
O11 O -0.0508(2) -0.1955(2) 0.58163(15) 0.0274(6) Uani 1 1 d .
O12 O 0.2085(2) -0.1115(3) 0.61265(16) 0.0363(8) Uani 1 1 d .
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
O20 N27 O19 120.4(6) . .
O20 N27 O21 120.1(7) . .
O19 N27 O21 119.5(6) . .
O23 N28 O24 121.1(5) . .
O23 N28 O22 118.7(4) . .
O24 N28 O22 120.2(5) . .
O25 N29 O27 115.2(8) . .
O25 N29 O26 126.1(7) . .
O27 N29 O26 118.6(8) . .
O28 N30 O30 119.4(8) . .
O28 N30 O29 111.4(7) . .
O30 N30 O29 128.6(8) . .
O15 N25 O14 121.6(4) . .
O15 N25 O13 118.9(4) . .
O14 N25 O13 119.5(4) . .
O18 N26 O17 121.5(4) . .
O18 N26 O16 121.6(4) . .
O17 N26 O16 116.8(4) . .
N25 O13 Ce1 133.8(3) . .
N26 O16 Ce1 96.5(2) . .
N26 O17 Ce1 98.2(3) . .
O2W Ce1 O2 141.37(9) . .
O2W Ce1 O13 73.02(10) . .
O2 Ce1 O13 68.35(9) . .
O2W Ce1 O5W 81.52(11) . .
O2 Ce1 O5W 123.63(10) . .
O13 Ce1 O5W 129.09(11) . .
O2W Ce1 O3 83.93(10) . .
O2 Ce1 O3 83.48(9) . .
O13 Ce1 O3 70.50(10) . .
O5W Ce1 O3 149.54(10) . .
O2W Ce1 O3W 70.90(10) . .
O2 Ce1 O3W 141.20(10) . .
O13 Ce1 O3W 134.88(10) . .
O5W Ce1 O3W 70.44(11) . .
O3 Ce1 O3W 79.55(10) . .
O2W Ce1 O17 131.75(10) . .
O2 Ce1 O17 72.15(10) . .
O13 Ce1 O17 121.34(10) . .
O5W Ce1 O17 108.63(11) . .
O3 Ce1 O17 63.43(10) . .
O3W Ce1 O17 69.05(10) . .
O2W Ce1 O1 89.67(9) . .
O2 Ce1 O1 77.02(9) . .
O13 Ce1 O1 69.51(10) . .
O5W Ce1 O1 66.98(10) . .
O3 Ce1 O1 139.63(8) . .
O3W Ce1 O1 135.27(10) . .
O17 Ce1 O1 138.24(9) . .
O2W Ce1 O16 148.27(10) . .
O2 Ce1 O16 69.84(9) . .
O13 Ce1 O16 137.61(10) . .
O5W Ce1 O16 71.49(11) . .
O3 Ce1 O16 111.32(10) . .
O3W Ce1 O16 84.29(10) . .
O17 Ce1 O16 48.51(11) . .
O1 Ce1 O16 94.68(10) . .
O7 Ce2 O6W 143.85(10) 2_556 .
O7 Ce2 O4W 99.63(10) 2_556 .
O6W Ce2 O4W 105.70(12) . .
O7 Ce2 O1W 86.66(11) 2_556 .
O6W Ce2 O1W 78.87(12) . .
O4W Ce2 O1W 69.25(11) . .
O7 Ce2 O7W 84.32(13) 2_556 .
O6W Ce2 O7W 91.99(15) . .
O4W Ce2 O7W 140.36(12) . .
O1W Ce2 O7W 150.16(12) . .
O7 Ce2 O10 145.98(9) 2_556 .
O6W Ce2 O10 67.57(10) . .
O4W Ce2 O10 73.71(9) . .
O1W Ce2 O10 119.77(10) . .
O7W Ce2 O10 81.23(11) . .
O7 Ce2 O8W 72.32(11) 2_556 .
O6W Ce2 O8W 139.61(12) . .
O4W Ce2 O8W 73.39(14) . .
O1W Ce2 O8W 132.94(15) . .
O7W Ce2 O8W 70.37(16) . .
O10 Ce2 O8W 73.84(11) . .
O7 Ce2 O8 77.13(9) 2_556 2_556
O6W Ce2 O8 67.07(10) . 2_556
O4W Ce2 O8 142.79(10) . 2_556
O1W Ce2 O8 73.55(10) . 2_556
O7W Ce2 O8 76.72(11) . 2_556
O10 Ce2 O8 128.22(9) . 2_556
O8W Ce2 O8 136.64(11) . 2_556
O1 C1 N1 126.0(3) . .
O1 C1 N2 125.3(3) . .
N1 C1 N2 108.5(3) . .
N3 C2 N1 111.7(3) . .
N3 C2 C37 113.7(3) . .
N1 C2 C37 113.1(3) . .
N3 C2 C3 103.1(3) . .
N1 C2 C3 102.7(3) . .
C37 C2 C3 111.5(3) . .
N2 C3 N4 111.9(3) . .
N2 C3 C40 112.8(3) . .
N4 C3 C40 112.6(3) . .
N2 C3 C2 103.3(3) . .
N4 C3 C2 102.3(3) . .
C40 C3 C2 113.0(3) . .
O7 C4 N4 124.9(3) . .
O7 C4 N3 125.1(3) . .
N4 C4 N3 109.9(3) . .
N5 C5 N2 116.2(3) . .
N5 C5 H5A 108.2 . .
N2 C5 H5A 108.2 . .
N5 C5 H5B 108.2 . .
N2 C5 H5B 108.2 . .
H5A C5 H5B 107.4 . .
N4 C6 N7 113.2(3) . .
N4 C6 H6A 108.9 . .
N7 C6 H6A 108.9 . .
N4 C6 H6B 108.9 . .
N7 C6 H6B 108.9 . .
H6A C6 H6B 107.7 . .
O2 C7 N6 125.2(3) . .
O2 C7 N5 124.0(3) . .
N6 C7 N5 110.6(3) . .
N7 C8 N5 112.6(3) . .
N7 C8 C41 112.8(3) . .
N5 C8 C41 112.8(3) . .
N7 C8 C9 102.8(3) . .
N5 C8 C9 102.1(3) . .
C41 C8 C9 112.8(3) . .
N8 C9 N6 112.6(3) . .
N8 C9 C44 113.5(3) . .
N6 C9 C44 112.1(3) . .
N8 C9 C8 102.7(3) . .
N6 C9 C8 102.8(3) . .
C44 C9 C8 112.2(3) . .
O8 C10 N7 125.2(3) . .
O8 C10 N8 125.4(3) . .
N7 C10 N8 109.4(3) . .
N9 C11 N6 114.7(3) . .
N9 C11 H11A 108.6 . .
N6 C11 H11A 108.6 . .
N9 C11 H11B 108.6 . .
N6 C11 H11B 108.6 . .
H11A C11 H11B 107.6 . .
N11 C12 N8 114.4(3) . .
N11 C12 H12A 108.7 . .
N8 C12 H12A 108.7 . .
N11 C12 H12B 108.7 . .
N8 C12 H12B 108.7 . .
H12A C12 H12B 107.6 . .
O3 C13 N10 125.1(3) . .
O3 C13 N9 125.3(3) . .
N10 C13 N9 109.6(3) . .
N9 C14 N11 111.8(3) . .
N9 C14 C45 114.2(3) . .
N11 C14 C45 112.5(3) . .
N9 C14 C15 102.9(3) . .
N11 C14 C15 102.6(3) . .
C45 C14 C15 111.9(3) . .
N12 C15 N10 111.9(3) . .
N12 C15 C48 113.2(3) . .
N10 C15 C48 113.6(3) . .
N12 C15 C14 102.7(3) . .
N10 C15 C14 102.3(3) . .
C48 C15 C14 112.1(3) . .
O9 C16 N11 124.8(3) . .
O9 C16 N12 125.3(3) . .
N11 C16 N12 109.9(3) . .
N13 C17 N10 115.1(3) . .
N13 C17 H17A 108.5 . .
N10 C17 H17A 108.5 . .
N13 C17 H17B 108.5 . .
N10 C17 H17B 108.5 . .
H17A C17 H17B 107.5 . .
N12 C18 N15 114.1(3) . .
N12 C18 H18A 108.7 . .
N15 C18 H18A 108.7 . .
N12 C18 H18B 108.7 . .
N15 C18 H18B 108.7 . .
H18A C18 H18B 107.6 . .
O4 C19 N14 125.6(4) . .
O4 C19 N13 125.4(4) . .
N14 C19 N13 109.0(3) . .
N13 C20 N15 112.7(3) . .
N13 C20 C49 115.0(3) . .
N15 C20 C49 111.3(3) . .
N13 C20 C21 102.5(3) . .
N15 C20 C21 102.8(3) . .
C49 C20 C21 111.6(3) . .
N14 C21 N16 113.3(3) . .
N14 C21 C52 113.0(3) . .
N16 C21 C52 112.3(3) . .
N14 C21 C20 102.8(3) . .
N16 C21 C20 102.2(3) . .
C52 C21 C20 112.3(3) . .
O10 C22 N15 125.8(3) . .
O10 C22 N16 124.9(3) . .
N15 C22 N16 109.3(3) . .
N17 C23 N14 113.3(3) . .
N17 C23 H23A 108.9 . .
N14 C23 H23A 108.9 . .
N17 C23 H23B 108.9 . .
N14 C23 H23B 108.9 . .
H23A C23 H23B 107.7 . .
N16 C24 N19 114.1(3) . .
N16 C24 H24A 108.7 . .
N19 C24 H24A 108.7 . .
N16 C24 H24B 108.7 . .
N19 C24 H24B 108.7 . .
H24A C24 H24B 107.6 . .
O5 C25 N17 125.9(4) . .
O5 C25 N18 125.2(4) . .
N17 C25 N18 108.9(3) . .
N19 C26 N17 112.5(3) . .
N19 C26 C53 113.9(3) . .
N17 C26 C53 111.6(3) . .
N19 C26 C27 103.1(3) . .
N17 C26 C27 102.5(3) . .
C53 C26 C27 112.5(3) . .
N18 C27 N20 112.5(3) . .
N18 C27 C56 112.4(3) . .
N20 C27 C56 113.5(3) . .
N18 C27 C26 102.8(3) . .
N20 C27 C26 102.5(3) . .
C56 C27 C26 112.2(3) . .
O11 C28 N20 124.9(4) . .
O11 C28 N19 125.8(4) . .
N20 C28 N19 109.3(3) . .
N18 C29 N21 115.3(3) . .
N18 C29 H29A 108.5 . .
N21 C29 H29A 108.5 . .
N18 C29 H29B 108.5 . .
N21 C29 H29B 108.5 . .
H29A C29 H29B 107.5 . .
N23 C30 N20 114.1(3) . .
N23 C30 H30A 108.7 . .
N20 C30 H30A 108.7 . .
N23 C30 H30B 108.7 . .
N20 C30 H30B 108.7 . .
H30A C30 H30B 107.6 . .
O6 C31 N21 125.1(4) . .
O6 C31 N22 125.5(4) . .
N21 C31 N22 109.5(3) . .
N21 C32 N23 112.6(3) . .
N21 C32 C57 113.2(3) . .
N23 C32 C57 112.5(3) . .
N21 C32 C33 102.9(3) . .
N23 C32 C33 102.1(3) . .
C57 C32 C33 112.5(3) . .
N24 C33 N22 112.8(3) . .
N24 C33 C60 113.9(3) . .
N22 C33 C60 113.4(3) . .
N24 C33 C32 102.6(3) . .
N22 C33 C32 102.0(3) . .
C60 C33 C32 110.9(3) . .
O12 C34 N24 124.7(4) . .
O12 C34 N23 126.0(4) . .
N24 C34 N23 109.2(3) . .
N22 C35 N1 115.7(3) . .
N22 C35 H35A 108.4 . .
N1 C35 H35A 108.4 . .
N22 C35 H35B 108.4 . .
N1 C35 H35B 108.4 . .
H35A C35 H35B 107.4 . .
N24 C36 N3 115.1(3) . .
N24 C36 H36A 108.5 . .
N3 C36 H36A 108.5 . .
N24 C36 H36B 108.5 . .
N3 C36 H36B 108.5 . .
H36A C36 H36B 107.5 . .
C38 C37 C2 111.0(3) . .
C38 C37 H37A 109.4 . .
C2 C37 H37A 109.4 . .
C38 C37 H37B 109.4 . .
C2 C37 H37B 109.4 . .
H37A C37 H37B 108.0 . .
C37 C38 C39 112.6(3) . .
C37 C38 H38A 109.1 . .
C39 C38 H38A 109.1 . .
C37 C38 H38B 109.1 . .
C39 C38 H38B 109.1 . .
H38A C38 H38B 107.8 . .
C40 C39 C38 112.7(3) . .
C40 C39 H39A 109.0 . .
C38 C39 H39A 109.0 . .
C40 C39 H39B 109.0 . .
C38 C39 H39B 109.0 . .
H39A C39 H39B 107.8 . .
C3 C40 C39 111.2(3) . .
C3 C40 H40A 109.4 . .
C39 C40 H40A 109.4 . .
C3 C40 H40B 109.4 . .
C39 C40 H40B 109.4 . .
H40A C40 H40B 108.0 . .
C42 C41 C8 111.5(3) . .
C42 C41 H41A 109.3 . .
C8 C41 H41A 109.3 . .
C42 C41 H41B 109.3 . .
C8 C41 H41B 109.3 . .
H41A C41 H41B 108.0 . .
C41 C42 C43 113.5(3) . .
C41 C42 H42A 108.9 . .
C43 C42 H42A 108.9 . .
C41 C42 H42B 108.9 . .
C43 C42 H42B 108.9 . .
H42A C42 H42B 107.7 . .
C44 C43 C42 113.9(3) . .
C44 C43 H43A 108.8 . .
C42 C43 H43A 108.8 . .
C44 C43 H43B 108.8 . .
C42 C43 H43B 108.8 . .
H43A C43 H43B 107.7 . .
C43 C44 C9 111.0(3) . .
C43 C44 H44A 109.4 . .
C9 C44 H44A 109.4 . .
C43 C44 H44B 109.4 . .
C9 C44 H44B 109.4 . .
H44A C44 H44B 108.0 . .
C14 C45 C46 110.7(3) . .
C14 C45 H45A 109.5 . .
C46 C45 H45A 109.5 . .
C14 C45 H45B 109.5 . .
C46 C45 H45B 109.5 . .
H45A C45 H45B 108.1 . .
C45 C46 C47 113.2(3) . .
C45 C46 H46A 108.9 . .
C47 C46 H46A 108.9 . .
C45 C46 H46B 108.9 . .
C47 C46 H46B 108.9 . .
H46A C46 H46B 107.7 . .
C48 C47 C46 112.2(3) . .
C48 C47 H47A 109.2 . .
C46 C47 H47A 109.2 . .
C48 C47 H47B 109.2 . .
C46 C47 H47B 109.2 . .
H47A C47 H47B 107.9 . .
C47 C48 C15 111.3(3) . .
C47 C48 H48A 109.4 . .
C15 C48 H48A 109.4 . .
C47 C48 H48B 109.4 . .
C15 C48 H48B 109.4 . .
H48A C48 H48B 108.0 . .
C50 C49 C20 110.2(3) . .
C50 C49 H49A 109.6 . .
C20 C49 H49A 109.6 . .
C50 C49 H49B 109.6 . .
C20 C49 H49B 109.6 . .
H49A C49 H49B 108.1 . .
C49 C50 C51 112.3(3) . .
C49 C50 H50A 109.1 . .
C51 C50 H50A 109.1 . .
C49 C50 H50B 109.1 . .
C51 C50 H50B 109.1 . .
H50A C50 H50B 107.9 . .
C52 C51 C50 113.6(4) . .
C52 C51 H51A 108.9 . .
C50 C51 H51A 108.9 . .
C52 C51 H51B 108.9 . .
C50 C51 H51B 108.9 . .
H51A C51 H51B 107.7 . .
C51 C52 C21 111.2(3) . .
C51 C52 H52A 109.4 . .
C21 C52 H52A 109.4 . .
C51 C52 H52B 109.4 . .
C21 C52 H52B 109.4 . .
H52A C52 H52B 108.0 . .
C54 C53 C26 110.1(4) . .
C54 C53 H53A 109.6 . .
C26 C53 H53A 109.6 . .
C54 C53 H53B 109.6 . .
C26 C53 H53B 109.6 . .
H53A C53 H53B 108.2 . .
C55 C54 C53 113.4(4) . .
C55 C54 H54A 108.9 . .
C53 C54 H54A 108.9 . .
C55 C54 H54B 108.9 . .
C53 C54 H54B 108.9 . .
H54A C54 H54B 107.7 . .
C54 C55 C56 113.4(4) . .
C54 C55 H55A 108.9 . .
C56 C55 H55A 108.9 . .
C54 C55 H55B 108.9 . .
C56 C55 H55B 108.9 . .
H55A C55 H55B 107.7 . .
C55 C56 C27 111.5(4) . .
C55 C56 H56A 109.3 . .
C27 C56 H56A 109.3 . .
C55 C56 H56B 109.3 . .
C27 C56 H56B 109.3 . .
H56A C56 H56B 108.0 . .
C58 C57 C32 109.9(3) . .
C58 C57 H57A 109.7 . .
C32 C57 H57A 109.7 . .
C58 C57 H57B 109.7 . .
C32 C57 H57B 109.7 . .
H57A C57 H57B 108.2 . .
C57 C58 C59 111.6(3) . .
C57 C58 H58A 109.3 . .
C59 C58 H58A 109.3 . .
C57 C58 H58B 109.3 . .
C59 C58 H58B 109.3 . .
H58A C58 H58B 108.0 . .
C60 C59 C58 113.2(3) . .
C60 C59 H59A 108.9 . .
C58 C59 H59A 108.9 . .
C60 C59 H59B 108.9 . .
C58 C59 H59B 108.9 . .
H59A C59 H59B 107.7 . .
C33 C60 C59 112.1(3) . .
C33 C60 H60A 109.2 . .
C59 C60 H60A 109.2 . .
C33 C60 H60B 109.2 . .
C59 C60 H60B 109.2 . .
H60A C60 H60B 107.9 . .
C1 N1 C35 123.1(3) . .
C1 N1 C2 112.6(3) . .
C35 N1 C2 123.8(3) . .
C1 N2 C5 123.0(3) . .
C1 N2 C3 112.5(3) . .
C5 N2 C3 124.1(3) . .
C4 N3 C36 121.9(3) . .
C4 N3 C2 111.7(3) . .
C36 N3 C2 125.3(3) . .
C4 N4 C6 122.7(3) . .
C4 N4 C3 112.7(3) . .
C6 N4 C3 124.3(3) . .
C7 N5 C5 120.5(3) . .
C7 N5 C8 112.3(3) . .
C5 N5 C8 127.0(3) . .
C7 N6 C11 121.5(3) . .
C7 N6 C9 112.1(3) . .
C11 N6 C9 126.4(3) . .
C10 N7 C6 121.3(3) . .
C10 N7 C8 113.0(3) . .
C6 N7 C8 124.6(3) . .
C10 N8 C12 122.0(3) . .
C10 N8 C9 112.1(3) . .
C12 N8 C9 124.2(3) . .
C13 N9 C11 123.0(3) . .
C13 N9 C14 112.1(3) . .
C11 N9 C14 124.2(3) . .
C13 N10 C17 122.4(3) . .
C13 N10 C15 112.6(3) . .
C17 N10 C15 124.3(3) . .
C16 N11 C12 122.2(3) . .
C16 N11 C14 112.2(3) . .
C12 N11 C14 124.9(3) . .
C16 N12 C18 122.4(3) . .
C16 N12 C15 112.2(3) . .
C18 N12 C15 124.4(3) . .
C19 N13 C17 120.0(3) . .
C19 N13 C20 112.0(3) . .
C17 N13 C20 124.7(3) . .
C19 N14 C21 113.1(3) . .
C19 N14 C23 121.6(3) . .
C21 N14 C23 124.6(3) . .
C22 N15 C18 122.6(3) . .
C22 N15 C20 112.9(3) . .
C18 N15 C20 124.4(3) . .
C22 N16 C24 122.4(3) . .
C22 N16 C21 112.2(3) . .
C24 N16 C21 124.9(3) . .
C25 N17 C23 121.6(3) . .
C25 N17 C26 113.0(3) . .
C23 N17 C26 125.5(3) . .
C25 N18 C29 121.1(3) . .
C25 N18 C27 112.7(3) . .
C29 N18 C27 126.1(3) . .
C28 N19 C24 121.7(3) . .
C28 N19 C26 112.6(3) . .
C24 N19 C26 124.7(3) . .
C28 N20 C30 121.2(3) . .
C28 N20 C27 112.6(3) . .
C30 N20 C27 124.6(3) . .
C31 N21 C29 122.5(3) . .
C31 N21 C32 112.7(3) . .
C29 N21 C32 124.5(3) . .
C31 N22 C35 119.5(3) . .
C31 N22 C33 111.8(3) . .
C35 N22 C33 124.5(3) . .
C34 N23 C30 121.6(3) . .
C34 N23 C32 112.1(3) . .
C30 N23 C32 124.9(3) . .
C34 N24 C36 121.8(3) . .
C34 N24 C33 112.7(3) . .
C36 N24 C33 125.3(3) . .
C1 O1 Ce1 141.6(2) . .
C7 O2 Ce1 126.3(2) . .
C13 O3 Ce1 145.9(3) . .
C4 O7 Ce2 155.4(3) . 2_556
C10 O8 Ce2 158.2(3) . 2_556
C22 O10 Ce2 145.0(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
N27 O20 1.200(7) .
N27 O19 1.235(7) .
N27 O21 1.240(7) .
N28 O23 1.221(6) .
N28 O24 1.223(6) .
N28 O22 1.235(5) .
N29 O25 1.201(8) .
N29 O27 1.233(8) .
N29 O26 1.257(9) .
N30 O28 1.242(2) .
N30 O30 1.245(2) .
N30 O29 1.253(2) .
N25 O15 1.210(6) .
N25 O14 1.211(5) .
N25 O13 1.266(5) .
N26 O18 1.225(5) .
N26 O17 1.253(5) .
N26 O16 1.261(5) .
O1W Ce2 2.469(3) .
O2W Ce1 2.462(3) .
O3W Ce1 2.544(3) .
O4W Ce2 2.448(3) .
O5W Ce1 2.507(3) .
O6W Ce2 2.436(3) .
O7W Ce2 2.489(4) .
O8W Ce2 2.519(3) .
O13 Ce1 2.473(3) .
O16 Ce1 2.621(3) .
O17 Ce1 2.592(3) .
Ce1 O2 2.465(3) .
Ce1 O3 2.519(3) .
Ce1 O1 2.600(3) .
Ce2 O7 2.432(3) 2_556
Ce2 O10 2.503(3) .
Ce2 O8 2.610(3) 2_556
C1 O1 1.228(5) .
C1 N1 1.366(5) .
C1 N2 1.373(5) .
C2 N3 1.453(5) .
C2 N1 1.464(5) .
C2 C37 1.526(5) .
C2 C3 1.564(5) .
C3 N2 1.451(5) .
C3 N4 1.452(5) .
C3 C40 1.521(5) .
C4 O7 1.235(5) .
C4 N4 1.342(5) .
C4 N3 1.352(5) .
C5 N5 1.445(5) .
C5 N2 1.447(5) .
C5 H5A 0.9800 .
C5 H5B 0.9800 .
C6 N4 1.440(5) .
C6 N7 1.441(5) .
C6 H6A 0.9800 .
C6 H6B 0.9800 .
C7 O2 1.246(4) .
C7 N6 1.341(5) .
C7 N5 1.347(5) .
C8 N7 1.447(5) .
C8 N5 1.465(4) .
C8 C41 1.523(5) .
C8 C9 1.577(5) .
C9 N8 1.458(4) .
C9 N6 1.462(4) .
C9 C44 1.526(5) .
C10 O8 1.225(4) .
C10 N7 1.351(5) .
C10 N8 1.365(5) .
C11 N9 1.447(5) .
C11 N6 1.456(5) .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C12 N11 1.439(5) .
C12 N8 1.451(5) .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C13 O3 1.240(5) .
C13 N10 1.348(5) .
C13 N9 1.363(5) .
C14 N9 1.456(4) .
C14 N11 1.463(5) .
C14 C45 1.517(5) .
C14 C15 1.575(5) .
C15 N12 1.457(5) .
C15 N10 1.467(4) .
C15 C48 1.518(5) .
C16 O9 1.227(5) .
C16 N11 1.350(5) .
C16 N12 1.361(5) .
C17 N13 1.439(5) .
C17 N10 1.449(5) .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C18 N12 1.440(5) .
C18 N15 1.452(5) .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C19 O4 1.221(5) .
C19 N14 1.352(5) .
C19 N13 1.367(5) .
C20 N13 1.458(5) .
C20 N15 1.460(5) .
C20 C49 1.529(5) .
C20 C21 1.573(5) .
C21 N14 1.444(5) .
C21 N16 1.464(5) .
C21 C52 1.525(5) .
C22 O10 1.242(5) .
C22 N15 1.344(5) .
C22 N16 1.366(5) .
C23 N17 1.437(5) .
C23 N14 1.460(5) .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C24 N16 1.442(5) .
C24 N19 1.446(5) .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C25 O5 1.218(5) .
C25 N17 1.355(5) .
C25 N18 1.361(5) .
C26 N19 1.450(5) .
C26 N17 1.459(5) .
C26 C53 1.531(5) .
C26 C27 1.573(5) .
C27 N18 1.456(5) .
C27 N20 1.460(5) .
C27 C56 1.531(5) .
C28 O11 1.230(5) .
C28 N20 1.357(5) .
C28 N19 1.360(5) .
C29 N18 1.439(5) .
C29 N21 1.444(5) .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C30 N23 1.438(5) .
C30 N20 1.447(5) .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C31 O6 1.216(5) .
C31 N21 1.358(5) .
C31 N22 1.368(5) .
C32 N21 1.450(5) .
C32 N23 1.461(5) .
C32 C57 1.524(5) .
C32 C33 1.582(5) .
C33 N24 1.448(5) .
C33 N22 1.473(5) .
C33 C60 1.518(5) .
C34 O12 1.222(5) .
C34 N24 1.356(5) .
C34 N23 1.367(5) .
C35 N22 1.444(5) .
C35 N1 1.450(4) .
C35 H35A 0.9800 .
C35 H35B 0.9800 .
C36 N24 1.430(5) .
C36 N3 1.450(5) .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C37 C38 1.525(6) .
C37 H37A 0.9800 .
C37 H37B 0.9800 .
C38 C39 1.539(6) .
C38 H38A 0.9800 .
C38 H38B 0.9800 .
C39 C40 1.524(5) .
C39 H39A 0.9800 .
C39 H39B 0.9800 .
C40 H40A 0.9800 .
C40 H40B 0.9800 .
C41 C42 1.522(6) .
C41 H41A 0.9800 .
C41 H41B 0.9800 .
C42 C43 1.525(7) .
C42 H42A 0.9800 .
C42 H42B 0.9800 .
C43 C44 1.516(6) .
C43 H43A 0.9800 .
C43 H43B 0.9800 .
C44 H44A 0.9800 .
C44 H44B 0.9800 .
C45 C46 1.521(6) .
C45 H45A 0.9800 .
C45 H45B 0.9800 .
C46 C47 1.539(6) .
C46 H46A 0.9800 .
C46 H46B 0.9800 .
C47 C48 1.517(5) .
C47 H47A 0.9800 .
C47 H47B 0.9800 .
C48 H48A 0.9800 .
C48 H48B 0.9800 .
C49 C50 1.523(5) .
C49 H49A 0.9800 .
C49 H49B 0.9800 .
C50 C51 1.534(6) .
C50 H50A 0.9800 .
C50 H50B 0.9800 .
C51 C52 1.511(7) .
C51 H51A 0.9800 .
C51 H51B 0.9800 .
C52 H52A 0.9800 .
C52 H52B 0.9800 .
C53 C54 1.526(6) .
C53 H53A 0.9800 .
C53 H53B 0.9800 .
C54 C55 1.521(7) .
C54 H54A 0.9800 .
C54 H54B 0.9800 .
C55 C56 1.525(6) .
C55 H55A 0.9800 .
C55 H55B 0.9800 .
C56 H56A 0.9800 .
C56 H56B 0.9800 .
C57 C58 1.522(6) .
C57 H57A 0.9800 .
C57 H57B 0.9800 .
C58 C59 1.532(6) .
C58 H58A 0.9800 .
C58 H58B 0.9800 .
C59 C60 1.520(6) .
C59 H59A 0.9800 .
C59 H59B 0.9800 .
C60 H60A 0.9800 .
C60 H60B 0.9800 .
O7 Ce2 2.432(3) 2_556
O8 Ce2 2.610(3) 2_556
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 -0.004 0.496 1.000 237 81 ' '
2 0.495 0.995 0.500 215 67 ' '
3 0.500 0.500 0.500 33 7 ' '
