#------------------------------------------------------------------------------
#$Date: 2016-11-08 21:33:28 +0200 (Tue, 08 Nov 2016) $
#$Revision: 188098 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/64/7226418.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_7226418
loop_
_publ_author_name
'Rong, Jiewei'
'Zhang, Wenwei'
'Bai, Junfeng'
_publ_section_title
;
 Highly thermostable lanthanide(iii) MOFs constructed from
 4,4′,4′′-s-triazine-2,4,6-triyl-tribenzoate ligand:
 synthesis, structure, and tunable white-light emission
;
_journal_issue                   40
_journal_name_full               CrystEngComm
_journal_page_first              7728
_journal_paper_doi               10.1039/C6CE01585A
_journal_volume                  18
_journal_year                    2016
_chemical_formula_sum            'C60 H60 Ce2 N6 O18 S6'
_chemical_formula_weight         1625.74
_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
_audit_update_record
;
2016-03-29 deposited with the CCDC.
2016-08-31 downloaded from the CCDC.
;
_cell_angle_alpha                111.1013(10)
_cell_angle_beta                 110.6951(10)
_cell_angle_gamma                96.1766(12)
_cell_formula_units_Z            2
_cell_length_a                   16.1339(6)
_cell_length_b                   16.3437(6)
_cell_length_c                   17.2177(6)
_cell_measurement_reflns_used    9979
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.44
_cell_measurement_theta_min      2.35
_cell_volume                     3816.2(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω 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  0.0313
_diffrn_reflns_av_sigmaI/netI    0.0531
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            34005
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.19
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.406
_exptl_absorpt_correction_T_max  0.7567
_exptl_absorpt_correction_T_min  0.7114
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_density_diffrn    1.415
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1636
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.21
_platon_squeeze_details
;
;
_refine_diff_density_max         5.106
_refine_diff_density_min         -1.699
_refine_diff_density_rms         0.130
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.148
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     887
_refine_ls_number_reflns         17281
_refine_ls_number_restraints     135
_refine_ls_restrained_S_all      1.157
_refine_ls_R_factor_all          0.0737
_refine_ls_R_factor_gt           0.0548
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.5000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1619
_refine_ls_wR_factor_ref         0.1716
_reflns_number_gt                13114
_reflns_number_total             17281
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6ce01585a2.cif
_cod_data_source_block           ce
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'MULTI-SCAN' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7226417--7226424.cif.
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7226418
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Ce1 Ce 0.692855(16) 0.19002(2) 1.388995(17) 0.03084(10) Uani 1 1 d . . .
Ce2 Ce -0.308731(16) -0.322216(18) 0.362703(17) 0.02727(9) Uani 1 1 d . . .
S1 S 0.77363(18) 0.01014(16) 1.4525(2) 0.1178(11) Uani 1 1 d DU . .
S3 S 0.69019(13) 0.42633(12) 1.50427(11) 0.0585(4) Uani 1 1 d U A .
S5 S -0.34529(13) -0.55438(12) 0.17431(14) 0.0728(6) Uani 1 1 d . . .
S6 S -0.48207(11) -0.22192(12) 0.41834(12) 0.0572(4) Uani 1 1 d . . .
O1 O 0.5433(3) 0.0746(3) 1.3542(3) 0.0503(11) Uani 1 1 d . . .
O2 O 0.5309(3) 0.1475(3) 1.2677(3) 0.0645(14) Uani 1 1 d . . .
O3 O -0.2107(3) -0.1995(3) 1.3463(3) 0.0530(11) Uani 1 1 d . . .
O4 O -0.2949(3) -0.3215(3) 1.2197(3) 0.0491(11) Uani 1 1 d . . .
O5 O -0.2730(2) -0.3178(3) 0.5206(2) 0.0427(9) Uani 1 1 d . . .
O6 O -0.1865(3) -0.1993(3) 0.5286(2) 0.0463(10) Uani 1 1 d . . .
O7 O 0.7049(2) 0.2410(3) 1.2690(3) 0.0548(12) Uani 1 1 d . . .
O8 O 0.8374(2) 0.2618(3) 1.3789(3) 0.0544(12) Uani 1 1 d . . .
O9 O 1.5403(2) 0.5912(3) 1.3500(2) 0.0405(9) Uani 1 1 d . . .
O10 O 1.5283(2) 0.6257(3) 1.2345(2) 0.0430(9) Uani 1 1 d . . .
O11 O 0.8084(2) 0.3020(3) 0.5494(2) 0.0425(9) Uani 1 1 d . . .
O12 O 0.6849(2) 0.2258(3) 0.5458(2) 0.0490(11) Uani 1 1 d . . .
O13 O 0.7865(3) 0.1051(3) 1.4595(3) 0.0682(13) Uani 1 1 d D . .
O14 O 0.6928(4) 0.0532(4) 1.2632(4) 0.0861(17) Uani 1 1 d . . .
O15 O 0.6442(3) 0.3327(3) 1.4255(3) 0.0540(11) Uani 1 1 d . . .
O16 O -0.1620(2) -0.3647(3) 0.3934(3) 0.0546(11) Uani 1 1 d . . .
O17 O -0.3358(3) -0.4864(3) 0.2661(3) 0.0590(12) Uani 1 1 d . . .
O18 O -0.3871(3) -0.2061(3) 0.4174(3) 0.0518(10) Uani 1 1 d . . .
N1 N 0.0634(3) -0.1061(3) 1.1322(3) 0.0373(10) Uani 1 1 d . . .
N2 N -0.0715(3) -0.1699(3) 0.9935(3) 0.0382(11) Uani 1 1 d . . .
N3 N 0.0653(3) -0.0921(3) 1.0006(3) 0.0388(11) Uani 1 1 d . . .
N4 N 1.0652(3) 0.3976(3) 1.1481(3) 0.0345(10) Uani 1 1 d . . .
N5 N 0.9234(3) 0.3378(3) 1.0156(3) 0.0384(11) Uani 1 1 d . . .
N6 N 1.0569(3) 0.4070(3) 1.0114(3) 0.0367(10) Uani 1 1 d . . .
C1 C 0.4960(3) 0.0928(4) 1.2898(3) 0.0399(13) Uani 1 1 d . . .
C2 C 0.3942(3) 0.0502(4) 1.2392(4) 0.0418(13) Uani 1 1 d . A .
C3 C 0.3493(4) -0.0029(4) 1.2670(4) 0.0492(16) Uani 1 1 d . . .
H3 H 0.3831 -0.0113 1.3199 0.059 Uiso 1 1 calc R A .
C4 C 0.3432(4) 0.0611(5) 1.1625(4) 0.064(2) Uani 1 1 d . . .
H4 H 0.3730 0.0989 1.1438 0.077 Uiso 1 1 calc R A .
C5 C 0.2551(4) -0.0440(5) 1.2181(4) 0.0492(16) Uani 1 1 d . A .
H5 H 0.2247 -0.0790 1.2387 0.059 Uiso 1 1 calc R . .
C6 C 0.2511(4) 0.0196(5) 1.1123(4) 0.065(2) Uani 1 1 d . A .
H6 H 0.2184 0.0275 1.0587 0.078 Uiso 1 1 calc R . .
C7 C 0.2054(3) -0.0340(4) 1.1393(3) 0.0389(13) Uani 1 1 d . . .
C8 C 0.1060(3) -0.0790(4) 1.0881(3) 0.0356(12) Uani 1 1 d . A .
C9 C -0.0247(3) -0.1496(4) 1.0823(3) 0.0333(11) Uani 1 1 d . . .
C10 C -0.0766(3) -0.1775(4) 1.1295(3) 0.0334(11) Uani 1 1 d . . .
C11 C -0.0454(4) -0.1331(4) 1.2232(4) 0.0526(17) Uani 1 1 d . . .
H11 H 0.0105 -0.0859 1.2581 0.063 Uiso 1 1 calc R . .
C12 C -0.1582(4) -0.2453(4) 1.0799(3) 0.0471(15) Uani 1 1 d . . .
H12 H -0.1809 -0.2754 1.0150 0.057 Uiso 1 1 calc R . .
C13 C -0.0946(4) -0.1564(4) 1.2674(3) 0.0548(18) Uani 1 1 d . . .
H13 H -0.0716 -0.1258 1.3324 0.066 Uiso 1 1 calc R . .
C14 C -0.2073(4) -0.2699(4) 1.1223(4) 0.0479(15) Uani 1 1 d . . .
H14 H -0.2621 -0.3184 1.0870 0.057 Uiso 1 1 calc R . .
C15 C -0.1769(3) -0.2240(4) 1.2178(3) 0.0354(11) Uani 1 1 d . . .
C16 C -0.2307(3) -0.2494(3) 1.2643(3) 0.0330(11) Uani 1 1 d . . .
C17 C -0.0237(3) -0.1397(3) 0.9551(3) 0.0333(11) Uani 1 1 d . . .
C18 C -0.0726(3) -0.1619(4) 0.8566(3) 0.0356(12) Uani 1 1 d . . .
C19 C -0.1570(4) -0.2267(4) 0.8040(3) 0.0460(15) Uani 1 1 d . . .
H19 H -0.1844 -0.2543 0.8322 0.055 Uiso 1 1 calc R . .
C20 C -0.0342(4) -0.1220(4) 0.8134(3) 0.0416(14) Uani 1 1 d . . .
H20 H 0.0237 -0.0777 0.8481 0.050 Uiso 1 1 calc R . .
C21 C -0.2014(3) -0.2512(4) 0.7117(3) 0.0453(15) Uani 1 1 d . . .
H21 H -0.2595 -0.2952 0.6769 0.054 Uiso 1 1 calc R . .
C22 C -0.0799(4) -0.1467(4) 0.7205(4) 0.0444(14) Uani 1 1 d . . .
H22 H -0.0539 -0.1181 0.6920 0.053 Uiso 1 1 calc R . .
C23 C -0.1635(3) -0.2131(4) 0.6682(3) 0.0351(11) Uani 1 1 d . . .
C24 C -0.2108(3) -0.2444(4) 0.5654(3) 0.0346(11) Uani 1 1 d . . .
C25 C 0.7906(4) 0.2609(4) 1.3032(4) 0.0411(13) Uani 1 1 d . . .
C26 C 0.8391(3) 0.2861(4) 1.2506(3) 0.0350(11) Uani 1 1 d . A .
C27 C 0.9351(3) 0.3201(4) 1.2924(4) 0.0447(14) Uani 1 1 d . . .
H27 H 0.9700 0.3265 1.3528 0.054 Uiso 1 1 calc R A .
C28 C 0.7901(4) 0.2731(4) 1.1630(4) 0.0457(14) Uani 1 1 d . . .
H28 H 0.7252 0.2486 1.1347 0.055 Uiso 1 1 calc R A .
C29 C 0.9781(3) 0.3441(4) 1.2438(3) 0.0466(15) Uani 1 1 d . A .
H29 H 1.0427 0.3701 1.2724 0.056 Uiso 1 1 calc R . .
C30 C 0.8341(3) 0.2956(4) 1.1142(4) 0.0464(15) Uani 1 1 d . A .
H30 H 0.7992 0.2866 1.0529 0.056 Uiso 1 1 calc R . .
C31 C 0.9280(3) 0.3307(4) 1.1542(3) 0.0334(11) Uani 1 1 d . . .
C32 C 0.9745(3) 0.3576(4) 1.1034(3) 0.0320(11) Uani 1 1 d . A .
C33 C 1.1035(3) 0.4207(4) 1.0992(3) 0.0326(11) Uani 1 1 d . . .
C34 C 1.2024(3) 0.4653(4) 1.1436(3) 0.0340(11) Uani 1 1 d . . .
C35 C 1.2556(3) 0.4777(4) 1.2332(3) 0.0432(14) Uani 1 1 d . . .
H35 H 1.2274 0.4586 1.2660 0.052 Uiso 1 1 calc R . .
C36 C 1.2447(3) 0.4939(4) 1.0963(3) 0.0413(14) Uani 1 1 d . . .
H36 H 1.2093 0.4852 1.0352 0.050 Uiso 1 1 calc R . .
C37 C 1.3485(3) 0.5175(4) 1.2736(3) 0.0433(14) Uani 1 1 d . . .
H37 H 1.3845 0.5253 1.3342 0.052 Uiso 1 1 calc R . .
C38 C 1.3414(3) 0.5364(4) 1.1399(4) 0.0476(15) Uani 1 1 d . . .
H38 H 1.3711 0.5571 1.1090 0.057 Uiso 1 1 calc R . .
C39 C 1.3902(3) 0.5462(4) 1.2273(3) 0.0348(11) Uani 1 1 d . . .
C40 C 1.4940(3) 0.5901(3) 1.2735(3) 0.0328(11) Uani 1 1 d . . .
C41 C 0.9679(3) 0.3652(4) 0.9736(3) 0.0341(11) Uani 1 1 d . . .
C42 C 0.9150(3) 0.3444(4) 0.8753(3) 0.0350(11) Uani 1 1 d . . .
C43 C 0.8222(4) 0.3009(5) 0.8311(4) 0.0504(17) Uani 1 1 d . . .
H43 H 0.7915 0.2858 0.8641 0.060 Uiso 1 1 calc R . .
C44 C 0.9575(4) 0.3692(5) 0.8276(4) 0.0506(17) Uani 1 1 d . . .
H44 H 1.0208 0.4015 0.8583 0.061 Uiso 1 1 calc R . .
C45 C 0.7728(4) 0.2787(5) 0.7374(4) 0.0509(16) Uani 1 1 d . . .
H45 H 0.7092 0.2476 0.7069 0.061 Uiso 1 1 calc R . .
C46 C 0.9093(4) 0.3478(5) 0.7354(4) 0.0510(17) Uani 1 1 d . . .
H46 H 0.9401 0.3645 0.7032 0.061 Uiso 1 1 calc R . .
C47 C 0.8168(3) 0.3023(4) 0.6897(3) 0.0323(11) Uani 1 1 d . . .
C48 C 0.7667(3) 0.2756(4) 0.5898(3) 0.0366(12) Uani 1 1 d . . .
C53 C 0.7692(5) 0.4788(6) 1.4742(7) 0.093(3) Uani 1 1 d U . .
H53A H 0.8220 0.4529 1.4831 0.140 Uiso 1 1 calc R A .
H53B H 0.7905 0.5445 1.5133 0.140 Uiso 1 1 calc R . .
H53C H 0.7386 0.4679 1.4097 0.140 Uiso 1 1 calc R . .
C54 C 0.6087(5) 0.4886(5) 1.4838(5) 0.0671(19) Uani 1 1 d U . .
H54A H 0.5952 0.4902 1.4243 0.101 Uiso 1 1 calc R A .
H54B H 0.6334 0.5509 1.5325 0.101 Uiso 1 1 calc R . .
H54C H 0.5520 0.4593 1.4831 0.101 Uiso 1 1 calc R . .
C57 C -0.4304(6) -0.5334(6) 0.0905(6) 0.106(3) Uani 1 1 d . . .
H57A H -0.4904 -0.5511 0.0905 0.159 Uiso 1 1 calc R . .
H57B H -0.4329 -0.5690 0.0298 0.159 Uiso 1 1 calc R . .
H57C H -0.4149 -0.4684 0.1049 0.159 Uiso 1 1 calc R . .
C58 C -0.2473(6) -0.5148(6) 0.1585(6) 0.095(3) Uani 1 1 d . . .
H58A H -0.2432 -0.4524 0.1643 0.143 Uiso 1 1 calc R . .
H58B H -0.2536 -0.5545 0.0973 0.143 Uiso 1 1 calc R . .
H58C H -0.1914 -0.5157 0.2052 0.143 Uiso 1 1 calc R . .
C59 C -0.5008(5) -0.1123(5) 0.4554(6) 0.075(2) Uani 1 1 d . . .
H59A H -0.4514 -0.0720 0.5159 0.112 Uiso 1 1 calc R . .
H59B H -0.5601 -0.1168 0.4595 0.112 Uiso 1 1 calc R . .
H59C H -0.5013 -0.0874 0.4113 0.112 Uiso 1 1 calc R . .
C60 C -0.4638(5) -0.2395(5) 0.5203(5) 0.0683(19) Uani 1 1 d . . .
H60A H -0.4472 -0.2969 0.5129 0.102 Uiso 1 1 calc R . .
H60B H -0.5204 -0.2421 0.5296 0.102 Uiso 1 1 calc R . .
H60C H -0.4139 -0.1890 0.5736 0.102 Uiso 1 1 calc R . .
S4 S -0.06703(11) -0.33061(14) 0.46646(13) 0.0658(5) Uani 1 1 d U . .
S2 S 0.6692(3) -0.0120(2) 1.1719(2) 0.0961(15) Uani 0.751(7) 1 d PU A 1
C49 C 0.7541(12) 0.0227(12) 1.5587(12) 0.179(6) Uani 0.851(12) 1 d PU B 1
H49A H 0.8110 0.0592 1.6140 0.269 Uiso 0.851(12) 1 calc PR B 1
H49B H 0.7360 -0.0377 1.5563 0.269 Uiso 0.851(12) 1 calc PR B 1
H49C H 0.7052 0.0531 1.5604 0.269 Uiso 0.851(12) 1 calc PR B 1
C50 C 0.8760(8) -0.0053(9) 1.5025(10) 0.106(3) Uani 0.851(12) 1 d PU B 1
H50A H 0.9092 -0.0097 1.4638 0.159 Uiso 0.851(12) 1 calc PR B 1
H50B H 0.8676 -0.0615 1.5105 0.159 Uiso 0.851(12) 1 calc PR B 1
H50C H 0.9115 0.0464 1.5626 0.159 Uiso 0.851(12) 1 calc PR B 1
C51 C 0.7719(12) -0.0063(13) 1.1543(12) 0.140(6) Uani 0.751(7) 1 d PU A 1
H51A H 0.7623 0.0060 1.1006 0.210 Uiso 0.751(7) 1 d PR A 1
H51B H 0.7872 -0.0646 1.1440 0.210 Uiso 0.751(7) 1 d PR A 1
H51C H 0.8225 0.0424 1.2087 0.210 Uiso 0.751(7) 1 d PR A 1
C52 C 0.6249(13) 0.0339(14) 1.0910(13) 0.135(7) Uani 0.751(7) 1 d PU A 1
H52A H 0.6455 0.1006 1.1231 0.203 Uiso 0.751(7) 1 d PR A 1
H52B H 0.5575 0.0140 1.0629 0.203 Uiso 0.751(7) 1 d PR A 1
H52C H 0.6472 0.0131 1.0431 0.203 Uiso 0.751(7) 1 d PR A 1
S2' S 0.7210(8) 0.0517(9) 1.1829(8) 0.101(5) Uani 0.249(7) 1 d PU A 2
C49' C 0.6650(18) 0.004(4) 1.438(4) 0.087(10) Uani 0.149(12) 1 d PDU B 2
H49D H 0.6426 0.0575 1.4516 0.130 Uiso 0.149(12) 1 d PR B 2
H49E H 0.6422 -0.0347 1.4603 0.130 Uiso 0.149(12) 1 d PR B 2
H49F H 0.6442 -0.0276 1.3726 0.130 Uiso 0.149(12) 1 d PR B 2
C50' C 0.883(2) 0.017(4) 1.521(4) 0.075(17) Uani 0.149(12) 1 d PDU B 2
H50D H 0.9272 -0.0054 1.4994 0.113 Uiso 0.149(12) 1 d PR B 2
H50E H 0.8708 -0.0139 1.5552 0.113 Uiso 0.149(12) 1 d PR B 2
H50F H 0.9067 0.0811 1.5590 0.113 Uiso 0.149(12) 1 d PR B 2
C51' C 0.732(2) -0.067(2) 1.149(2) 0.083(10) Uani 0.249(7) 1 d PU A 2
H51D H 0.7815 -0.0702 1.2004 0.124 Uiso 0.249(7) 1 d PR A 2
H51E H 0.7474 -0.0847 1.0959 0.124 Uiso 0.249(7) 1 d PR A 2
H51F H 0.6743 -0.1089 1.1328 0.124 Uiso 0.249(7) 1 d PR A 2
C52' C 0.591(2) 0.031(3) 1.102(2) 0.058(8) Uani 0.249(7) 1 d PU A 2
H52D H 0.5512 0.0115 1.1279 0.087 Uiso 0.249(7) 1 d PR A 2
H52E H 0.5754 -0.0164 1.0409 0.087 Uiso 0.249(7) 1 d PR A 2
H52F H 0.5806 0.0876 1.0976 0.087 Uiso 0.249(7) 1 d PR A 2
C55 C -0.0087(5) -0.2366(5) 0.4632(6) 0.081(2) Uani 1 1 d U . .
H55A H -0.0161 -0.2516 0.4002 0.121 Uiso 1 1 calc R . .
H55B H 0.0568 -0.2203 0.5039 0.121 Uiso 1 1 calc R . .
H55C H -0.0340 -0.1851 0.4836 0.121 Uiso 1 1 calc R . .
C56 C -0.0112(4) -0.4130(5) 0.4254(5) 0.069(2) Uani 1 1 d U . .
H56A H -0.0402 -0.4717 0.4204 0.104 Uiso 1 1 calc R . .
H56B H 0.0539 -0.3934 0.4683 0.104 Uiso 1 1 calc R . .
H56C H -0.0164 -0.4196 0.3649 0.104 Uiso 1 1 calc R . .
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'
S S 0.1246 0.1234 '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
O13 Ce1 O15 142.88(15) . .
O13 Ce1 O14 72.06(19) . .
O15 Ce1 O14 144.78(17) . .
O13 Ce1 O2 133.81(16) . .
O15 Ce1 O2 74.93(16) . .
O14 Ce1 O2 78.8(2) . .
O13 Ce1 O11 72.11(15) . 1_556
O15 Ce1 O11 72.91(14) . 1_556
O14 Ce1 O11 136.02(18) . 1_556
O2 Ce1 O11 145.20(16) . 1_556
O13 Ce1 O7 127.95(16) . .
O15 Ce1 O7 76.78(16) . .
O14 Ce1 O7 73.57(18) . .
O2 Ce1 O7 73.57(13) . .
O11 Ce1 O7 111.02(13) 1_556 .
O13 Ce1 O8 86.98(16) . .
O15 Ce1 O8 93.35(15) . .
O14 Ce1 O8 82.20(18) . .
O2 Ce1 O8 123.89(13) . .
O11 Ce1 O8 71.28(12) 1_556 .
O7 Ce1 O8 50.43(12) . .
O13 Ce1 O12 73.06(16) . 1_556
O15 Ce1 O12 75.43(15) . 1_556
O14 Ce1 O12 135.92(17) . 1_556
O2 Ce1 O12 108.09(14) . 1_556
O11 Ce1 O12 50.71(11) 1_556 1_556
O7 Ce1 O12 150.51(16) . 1_556
O8 Ce1 O12 121.82(11) . 1_556
O13 Ce1 O1 89.36(15) . .
O15 Ce1 O1 100.05(15) . .
O14 Ce1 O1 80.03(18) . .
O2 Ce1 O1 50.22(13) . .
O11 Ce1 O1 123.96(12) 1_556 .
O7 Ce1 O1 121.42(12) . .
O8 Ce1 O1 162.13(14) . .
O12 Ce1 O1 73.46(12) 1_556 .
O13 Ce1 C25 107.07(18) . .
O15 Ce1 C25 86.37(16) . .
O14 Ce1 C25 74.74(18) . .
O2 Ce1 C25 98.55(15) . .
O11 Ce1 C25 92.38(13) 1_556 .
O7 Ce1 C25 25.23(14) . .
O8 Ce1 C25 25.34(13) . .
O12 Ce1 C25 142.07(14) 1_556 .
O1 Ce1 C25 143.48(14) . .
O13 Ce1 C48 67.43(17) . 1_556
O15 Ce1 C48 75.67(15) . 1_556
O14 Ce1 C48 139.48(18) . 1_556
O2 Ce1 C48 130.78(16) . 1_556
O11 Ce1 C48 25.57(12) 1_556 1_556
O7 Ce1 C48 134.68(15) . 1_556
O8 Ce1 C48 96.32(13) . 1_556
O12 Ce1 C48 25.52(12) 1_556 1_556
O1 Ce1 C48 98.40(13) . 1_556
C25 Ce1 C48 117.94(14) . 1_556
O13 Ce1 C1 112.47(17) . .
O15 Ce1 C1 86.86(16) . .
O14 Ce1 C1 78.64(18) . .
O2 Ce1 C1 24.87(15) . .
O11 Ce1 C1 139.43(13) 1_556 .
O7 Ce1 C1 97.44(14) . .
O8 Ce1 C1 146.45(13) . .
O12 Ce1 C1 90.73(13) 1_556 .
O1 Ce1 C1 25.36(14) . .
C25 Ce1 C1 121.66(15) . .
C48 Ce1 C1 116.08(14) 1_556 .
O16 Ce2 O18 145.77(13) . .
O16 Ce2 O17 69.32(14) . .
O18 Ce2 O17 143.14(14) . .
O16 Ce2 O5 80.27(14) . .
O18 Ce2 O5 80.86(14) . .
O17 Ce2 O5 102.52(14) . .
O16 Ce2 O4 84.24(14) . 1_554
O18 Ce2 O4 109.54(14) . 1_554
O17 Ce2 O4 77.16(15) . 1_554
O5 Ce2 O4 163.45(13) . 1_554
O16 Ce2 O10 139.76(14) . 1_344
O18 Ce2 O10 74.16(14) . 1_344
O17 Ce2 O10 73.83(14) . 1_344
O5 Ce2 O10 123.92(11) . 1_344
O4 Ce2 O10 72.19(11) 1_554 1_344
O16 Ce2 O9 127.43(14) . 1_344
O18 Ce2 O9 73.33(13) . 1_344
O17 Ce2 O9 72.47(14) . 1_344
O5 Ce2 O9 74.24(11) . 1_344
O4 Ce2 O9 120.51(11) 1_554 1_344
O10 Ce2 O9 50.84(11) 1_344 1_344
O16 Ce2 O3 78.22(15) . 1_554
O18 Ce2 O3 86.86(14) . 1_554
O17 Ce2 O3 120.34(14) . 1_554
O5 Ce2 O3 119.86(11) . 1_554
O4 Ce2 O3 50.35(11) 1_554 1_554
O10 Ce2 O3 108.08(13) 1_344 1_554
O9 Ce2 O3 153.97(15) 1_344 1_554
O16 Ce2 O6 72.39(14) . .
O18 Ce2 O6 73.60(14) . .
O17 Ce2 O6 136.09(14) . .
O5 Ce2 O6 49.68(11) . .
O4 Ce2 O6 119.56(11) 1_554 .
O10 Ce2 O6 147.76(14) 1_344 .
O9 Ce2 O6 117.91(11) 1_344 .
O3 Ce2 O6 70.33(11) 1_554 .
O16 Ce2 C16 77.31(15) . 1_554
O18 Ce2 C16 101.53(14) . 1_554
O17 Ce2 C16 97.52(15) . 1_554
O5 Ce2 C16 142.19(12) . 1_554
O4 Ce2 C16 25.41(12) 1_554 1_554
O10 Ce2 C16 92.27(12) 1_344 1_554
O9 Ce2 C16 143.04(12) 1_344 1_554
O3 Ce2 C16 25.28(12) 1_554 1_554
O6 Ce2 C16 94.28(12) . 1_554
O16 Ce2 C40 139.19(14) . 1_344
O18 Ce2 C40 72.15(14) . 1_344
O17 Ce2 C40 71.07(15) . 1_344
O5 Ce2 C40 99.20(13) . 1_344
O4 Ce2 C40 96.32(13) 1_554 1_344
O10 Ce2 C40 25.38(12) 1_344 1_344
O9 Ce2 C40 25.46(12) 1_344 1_344
O3 Ce2 C40 132.06(14) 1_554 1_344
O6 Ce2 C40 136.85(13) . 1_344
C16 Ce2 C40 117.62(13) 1_554 1_344
O16 Ce2 C24 74.83(15) . .
O18 Ce2 C24 76.04(15) . .
O17 Ce2 C24 121.02(15) . .
O5 Ce2 C24 24.85(12) . .
O4 Ce2 C24 143.07(12) 1_554 .
O10 Ce2 C24 140.77(13) 1_344 .
O9 Ce2 C24 96.28(12) 1_344 .
O3 Ce2 C24 95.07(13) 1_554 .
O6 Ce2 C24 24.82(12) . .
C16 Ce2 C24 118.41(13) 1_554 .
C40 Ce2 C24 119.42(14) 1_344 .
O13 S1 C50 109.1(5) . .
O13 S1 C49' 90.2(19) . .
C50 S1 C49' 151(2) . .
O13 S1 C50' 99.9(17) . .
C50 S1 C50' 12(2) . .
C49' S1 C50' 149(3) . .
O13 S1 C49 102.7(6) . .
C50 S1 C49 88.4(8) . .
C49' S1 C49 66(2) . .
C50' S1 C49 83(2) . .
O15 S3 C54 104.3(3) . .
O15 S3 C53 104.4(4) . .
C54 S3 C53 97.7(4) . .
O17 S5 C57 105.7(4) . .
O17 S5 C58 107.1(3) . .
C57 S5 C58 98.6(5) . .
O18 S6 C59 104.8(3) . .
O18 S6 C60 105.2(3) . .
C59 S6 C60 98.9(4) . .
C1 O1 Ce1 91.2(3) . .
C1 O2 Ce1 96.6(3) . .
C16 O3 Ce2 92.8(3) . 1_556
C16 O4 Ce2 93.7(3) . 1_556
C24 O5 Ce2 96.6(3) . .
C24 O6 Ce2 90.9(3) . .
C25 O7 Ce1 94.2(3) . .
C25 O8 Ce1 92.2(3) . .
C40 O9 Ce2 92.7(3) . 1_766
C40 O10 Ce2 93.4(3) . 1_766
C48 O11 Ce1 94.7(3) . 1_554
C48 O12 Ce1 91.9(3) . 1_554
S1 O13 Ce1 136.8(3) . .
S2 O14 S2' 45.4(4) . .
S2 O14 Ce1 158.6(4) . .
S2' O14 Ce1 126.8(6) . .
S3 O15 Ce1 132.1(2) . .
S4 O16 Ce2 138.8(3) . .
S5 O17 Ce2 144.4(3) . .
S6 O18 Ce2 127.8(2) . .
C9 N1 C8 115.0(4) . .
C9 N2 C17 115.4(4) . .
C8 N3 C17 115.5(4) . .
C33 N4 C32 115.2(4) . .
C41 N5 C32 115.1(4) . .
C41 N6 C33 115.3(4) . .
O2 C1 O1 122.0(5) . .
O2 C1 C2 118.0(5) . .
O1 C1 C2 120.0(5) . .
O2 C1 Ce1 58.5(3) . .
O1 C1 Ce1 63.4(3) . .
C2 C1 Ce1 175.4(4) . .
C4 C2 C3 118.1(5) . .
C4 C2 C1 120.8(5) . .
C3 C2 C1 121.1(5) . .
C2 C3 C5 120.6(5) . .
C2 C3 H3 119.7 . .
C5 C3 H3 119.7 . .
C6 C4 C2 122.2(5) . .
C6 C4 H4 118.9 . .
C2 C4 H4 118.9 . .
C7 C5 C3 120.2(5) . .
C7 C5 H5 119.9 . .
C3 C5 H5 119.9 . .
C4 C6 C7 120.1(5) . .
C4 C6 H6 119.9 . .
C7 C6 H6 119.9 . .
C6 C7 C5 118.6(5) . .
C6 C7 C8 122.1(5) . .
C5 C7 C8 119.3(5) . .
N3 C8 N1 124.7(4) . .
N3 C8 C7 118.1(4) . .
N1 C8 C7 117.2(4) . .
N1 C9 N2 125.6(4) . .
N1 C9 C10 117.2(4) . .
N2 C9 C10 117.3(4) . .
C11 C10 C12 118.9(4) . .
C11 C10 C9 120.2(4) . .
C12 C10 C9 120.9(4) . .
C10 C11 C13 120.7(5) . .
C10 C11 H11 119.7 . .
C13 C11 H11 119.7 . .
C14 C12 C10 121.3(5) . .
C14 C12 H12 119.3 . .
C10 C12 H12 119.3 . .
C15 C13 C11 120.6(5) . .
C15 C13 H13 119.7 . .
C11 C13 H13 119.7 . .
C12 C14 C15 120.3(5) . .
C12 C14 H14 119.9 . .
C15 C14 H14 119.9 . .
C13 C15 C14 118.1(5) . .
C13 C15 C16 121.2(4) . .
C14 C15 C16 120.6(4) . .
O3 C16 O4 121.5(4) . .
O3 C16 C15 119.7(4) . .
O4 C16 C15 118.8(4) . .
O3 C16 Ce2 61.9(3) . 1_556
O4 C16 Ce2 60.9(3) . 1_556
C15 C16 Ce2 167.8(4) . 1_556
N2 C17 N3 123.8(4) . .
N2 C17 C18 117.1(4) . .
N3 C17 C18 119.1(4) . .
C19 C18 C20 118.4(4) . .
C19 C18 C17 119.9(4) . .
C20 C18 C17 121.7(4) . .
C21 C19 C18 120.7(5) . .
C21 C19 H19 119.7 . .
C18 C19 H19 119.7 . .
C22 C20 C18 120.4(5) . .
C22 C20 H20 119.8 . .
C18 C20 H20 119.8 . .
C19 C21 C23 121.3(5) . .
C19 C21 H21 119.4 . .
C23 C21 H21 119.4 . .
C20 C22 C23 120.6(5) . .
C20 C22 H22 119.7 . .
C23 C22 H22 119.7 . .
C21 C23 C22 118.6(5) . .
C21 C23 C24 120.7(4) . .
C22 C23 C24 120.7(4) . .
O6 C24 O5 122.9(4) . .
O6 C24 C23 120.5(4) . .
O5 C24 C23 116.6(4) . .
O6 C24 Ce2 64.3(3) . .
O5 C24 Ce2 58.6(2) . .
C23 C24 Ce2 174.9(4) . .
O7 C25 O8 122.5(5) . .
O7 C25 C26 118.2(5) . .
O8 C25 C26 119.2(5) . .
O7 C25 Ce1 60.6(3) . .
O8 C25 Ce1 62.4(3) . .
C26 C25 Ce1 173.2(4) . .
C28 C26 C27 120.5(5) . .
C28 C26 C25 120.1(4) . .
C27 C26 C25 119.4(5) . .
C29 C27 C26 118.5(5) . .
C29 C27 H27 120.7 . .
C26 C27 H27 120.7 . .
C26 C28 C30 120.4(5) . .
C26 C28 H28 119.8 . .
C30 C28 H28 119.8 . .
C31 C29 C27 120.9(5) . .
C31 C29 H29 119.5 . .
C27 C29 H29 119.5 . .
C31 C30 C28 120.2(5) . .
C31 C30 H30 119.9 . .
C28 C30 H30 119.9 . .
C30 C31 C29 119.3(5) . .
C30 C31 C32 120.2(4) . .
C29 C31 C32 120.4(4) . .
N5 C32 N4 124.9(4) . .
N5 C32 C31 117.4(4) . .
N4 C32 C31 117.7(4) . .
N4 C33 N6 124.3(4) . .
N4 C33 C34 118.3(4) . .
N6 C33 C34 117.4(4) . .
C36 C34 C35 119.4(4) . .
C36 C34 C33 120.3(4) . .
C35 C34 C33 120.3(4) . .
C37 C35 C34 120.0(5) . .
C37 C35 H35 120.0 . .
C34 C35 H35 120.0 . .
C34 C36 C38 119.8(5) . .
C34 C36 H36 120.1 . .
C38 C36 H36 120.1 . .
C35 C37 C39 120.6(5) . .
C35 C37 H37 119.7 . .
C39 C37 H37 119.7 . .
C39 C38 C36 118.3(5) . .
C39 C38 H38 120.9 . .
C36 C38 H38 120.9 . .
C38 C39 C37 121.8(4) . .
C38 C39 C40 118.4(4) . .
C37 C39 C40 119.8(4) . .
O10 C40 O9 123.0(4) . .
O10 C40 C39 118.3(4) . .
O9 C40 C39 118.6(4) . .
O10 C40 Ce2 61.2(2) . 1_766
O9 C40 Ce2 61.8(2) . 1_766
C39 C40 Ce2 178.7(4) . 1_766
N6 C41 N5 125.2(4) . .
N6 C41 C42 116.9(4) . .
N5 C41 C42 117.8(4) . .
C44 C42 C43 119.1(5) . .
C44 C42 C41 120.5(4) . .
C43 C42 C41 120.3(4) . .
C42 C43 C45 120.3(5) . .
C42 C43 H43 119.8 . .
C45 C43 H43 119.8 . .
C42 C44 C46 120.8(5) . .
C42 C44 H44 119.6 . .
C46 C44 H44 119.6 . .
C47 C45 C43 119.9(5) . .
C47 C45 H45 120.0 . .
C43 C45 H45 120.0 . .
C47 C46 C44 120.6(5) . .
C47 C46 H46 119.7 . .
C44 C46 H46 119.7 . .
C45 C47 C46 119.1(5) . .
C45 C47 C48 120.5(4) . .
C46 C47 C48 120.3(4) . .
O12 C48 O11 120.9(4) . .
O12 C48 C47 120.5(4) . .
O11 C48 C47 118.6(4) . .
O12 C48 Ce1 62.6(3) . 1_554
O11 C48 Ce1 59.7(2) . 1_554
C47 C48 Ce1 166.1(4) . 1_554
S3 C53 H53A 109.5 . .
S3 C53 H53B 109.5 . .
H53A C53 H53B 109.5 . .
S3 C53 H53C 109.5 . .
H53A C53 H53C 109.5 . .
H53B C53 H53C 109.5 . .
S3 C54 H54A 109.5 . .
S3 C54 H54B 109.5 . .
H54A C54 H54B 109.5 . .
S3 C54 H54C 109.5 . .
H54A C54 H54C 109.5 . .
H54B C54 H54C 109.5 . .
S5 C57 H57A 109.5 . .
S5 C57 H57B 109.5 . .
H57A C57 H57B 109.5 . .
S5 C57 H57C 109.5 . .
H57A C57 H57C 109.5 . .
H57B C57 H57C 109.5 . .
S5 C58 H58A 109.5 . .
S5 C58 H58B 109.5 . .
H58A C58 H58B 109.5 . .
S5 C58 H58C 109.5 . .
H58A C58 H58C 109.5 . .
H58B C58 H58C 109.5 . .
S6 C59 H59A 109.5 . .
S6 C59 H59B 109.5 . .
H59A C59 H59B 109.5 . .
S6 C59 H59C 109.5 . .
H59A C59 H59C 109.5 . .
H59B C59 H59C 109.5 . .
S6 C60 H60A 109.5 . .
S6 C60 H60B 109.5 . .
H60A C60 H60B 109.5 . .
S6 C60 H60C 109.5 . .
H60A C60 H60C 109.5 . .
H60B C60 H60C 109.5 . .
O16 S4 C55 109.1(3) . .
O16 S4 C56 104.2(3) . .
C55 S4 C56 100.8(4) . .
O14 S2 C52 111.1(8) . .
O14 S2 C51 107.2(7) . .
C52 S2 C51 89.1(9) . .
O14 S2 H51F 132.9 . .
C52 S2 H51F 116.1 . .
C51 S2 H51F 74.3 . .
S1 C49 H49A 109.5 . .
S1 C49 H49B 109.5 . .
S1 C49 H49C 109.5 . .
S1 C50 H50A 109.5 . .
S1 C50 H50B 109.5 . .
S1 C50 H50C 109.5 . .
S1 C50 H50D 142.4 . .
H50A C50 H50D 34.1 . .
H50B C50 H50D 96.7 . .
H50C C50 H50D 85.4 . .
S1 C50 H50E 101.2 . .
H50A C50 H50E 148.5 . .
H50B C50 H50E 51.3 . .
H50C C50 H50E 65.1 . .
H50D C50 H50E 116.4 . .
S1 C50 H50F 89.8 . .
H50A C50 H50F 102.1 . .
H50B C50 H50F 133.9 . .
H50C C50 H50F 25.9 . .
H50D C50 H50F 91.0 . .
H50E C50 H50F 84.7 . .
S2 C51 H51A 109.6 . .
S2 C51 H51B 109.2 . .
H51A C51 H51B 109.5 . .
S2 C51 H51C 109.6 . .
H51A C51 H51C 109.5 . .
H51B C51 H51C 109.5 . .
S2 C51 H51D 79.7 . .
H51A C51 H51D 151.3 . .
H51B C51 H51D 43.2 . .
H51C C51 H51D 91.6 . .
S2 C51 H51E 95.3 . .
H51A C51 H51E 81.2 . .
H51B C51 H51E 38.9 . .
H51C C51 H51E 146.5 . .
H51D C51 H51E 70.8 . .
S2 C52 H52A 108.9 . .
S2 C52 H52B 109.3 . .
H52A C52 H52B 109.5 . .
S2 C52 H52C 110.2 . .
H52A C52 H52C 109.5 . .
H52B C52 H52C 109.5 . .
S2 C52 H52E 102.3 . .
H52A C52 H52E 143.5 . .
H52B C52 H52E 40.2 . .
H52C C52 H52E 75.6 . .
S2 C52 H52F 125.2 . .
H52A C52 H52F 50.5 . .
H52B C52 H52F 58.9 . .
H52C C52 H52F 124.3 . .
H52E C52 H52F 95.8 . .
O14 S2' C51' 94.7(14) . .
O14 S2' C52' 90.0(12) . .
C51' S2' C52' 101.5(17) . .
O14 S2' H51A 153.9 . .
C51' S2' H51A 59.8 . .
C52' S2' H51A 100.0 . .
O14 S2' H51C 108.7 . .
C51' S2' H51C 64.5 . .
C52' S2' H51C 156.9 . .
H51A S2' H51C 57.5 . .
O14 S2' H52A 105.8 . .
C51' S2' H52A 131.6 . .
C52' S2' H52A 37.2 . .
H51A S2' H52A 96.4 . .
H51C S2' H52A 140.1 . .
S1 C49' H49D 122.3 . .
S1 C49' H49E 113.7 . .
H49D C49' H49E 109.5 . .
S1 C49' H49F 90.2 . .
H49D C49' H49F 109.5 . .
H49E C49' H49F 109.5 . .
S1 C50' H50D 125.6 . .
S1 C50' H50E 100.4 . .
H50D C50' H50E 109.5 . .
S1 C50' H50F 101.4 . .
H50D C50' H50F 109.5 . .
H50E C50' H50F 109.5 . .
S2' C51' H51B 105.3 . .
S2' C51' H51D 109.4 . .
H51B C51' H51D 66.5 . .
S2' C51' H51E 109.2 . .
H51B C51' H51E 47.5 . .
H51D C51' H51E 109.5 . .
S2' C51' H51F 109.9 . .
H51B C51' H51F 143.4 . .
H51D C51' H51F 109.5 . .
H51E C51' H51F 109.5 . .
S2' C52' H52A 61.6 . .
S2' C52' H52B 150.8 . .
H52A C52' H52B 117.3 . .
S2' C52' H52C 70.8 . .
H52A C52' H52C 69.0 . .
H52B C52' H52C 81.5 . .
S2' C52' H52D 109.4 . .
H52A C52' H52D 136.1 . .
H52B C52' H52D 90.9 . .
H52C C52' H52D 153.0 . .
S2' C52' H52E 109.3 . .
H52A C52' H52E 113.9 . .
H52B C52' H52E 42.4 . .
H52C C52' H52E 49.3 . .
H52D C52' H52E 109.5 . .
S2' C52' H52F 109.8 . .
H52A C52' H52F 49.7 . .
H52B C52' H52F 81.3 . .
H52C C52' H52F 95.1 . .
H52D C52' H52F 109.5 . .
H52E C52' H52F 109.5 . .
S4 C55 H55A 109.5 . .
S4 C55 H55B 109.5 . .
H55A C55 H55B 109.5 . .
S4 C55 H55C 109.5 . .
H55A C55 H55C 109.5 . .
H55B C55 H55C 109.5 . .
S4 C56 H56A 109.5 . .
S4 C56 H56B 109.5 . .
H56A C56 H56B 109.5 . .
S4 C56 H56C 109.5 . .
H56A C56 H56C 109.5 . .
H56B C56 H56C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ce1 O13 2.460(5) .
Ce1 O15 2.478(4) .
Ce1 O14 2.491(5) .
Ce1 O2 2.526(4) .
Ce1 O11 2.538(4) 1_556
Ce1 O7 2.547(4) .
Ce1 O8 2.586(4) .
Ce1 O12 2.603(4) 1_556
Ce1 O1 2.632(4) .
Ce1 C25 2.915(5) .
Ce1 C48 2.929(5) 1_556
Ce1 C1 2.942(5) .
Ce2 O16 2.470(4) .
Ce2 O18 2.482(4) .
Ce2 O17 2.486(4) .
Ce2 O5 2.543(3) .
Ce2 O4 2.554(4) 1_554
Ce2 O10 2.564(3) 1_344
Ce2 O9 2.576(3) 1_344
Ce2 O3 2.578(4) 1_554
Ce2 O6 2.668(4) .
Ce2 C16 2.918(5) 1_554
Ce2 C40 2.920(4) 1_344
Ce2 C24 2.961(5) .
S1 O13 1.498(5) .
S1 C50 1.665(10) .
S1 C49' 1.67(2) .
S1 C50' 1.702(19) .
S1 C49 1.907(17) .
S3 O15 1.510(4) .
S3 C54 1.763(7) .
S3 C53 1.784(8) .
S5 O17 1.511(5) .
S5 C57 1.773(9) .
S5 C58 1.790(9) .
S6 O18 1.533(4) .
S6 C59 1.772(7) .
S6 C60 1.807(7) .
O1 C1 1.260(7) .
O2 C1 1.246(7) .
O3 C16 1.247(6) .
O3 Ce2 2.578(4) 1_556
O4 C16 1.255(6) .
O4 Ce2 2.554(4) 1_556
O5 C24 1.252(6) .
O6 C24 1.243(6) .
O7 C25 1.246(6) .
O8 C25 1.249(6) .
O9 C40 1.256(6) .
O9 Ce2 2.577(3) 1_766
O10 C40 1.254(6) .
O10 Ce2 2.564(3) 1_766
O11 C48 1.269(6) .
O11 Ce1 2.538(3) 1_554
O12 C48 1.262(6) .
O12 Ce1 2.603(4) 1_554
O14 S2 1.426(6) .
O14 S2' 1.592(12) .
O16 S4 1.479(4) .
N1 C9 1.321(6) .
N1 C8 1.340(6) .
N2 C9 1.334(6) .
N2 C17 1.339(6) .
N3 C8 1.336(6) .
N3 C17 1.344(6) .
N4 C33 1.335(6) .
N4 C32 1.340(6) .
N5 C41 1.330(6) .
N5 C32 1.334(6) .
N6 C41 1.327(6) .
N6 C33 1.347(6) .
C1 C2 1.499(7) .
C2 C4 1.372(8) .
C2 C3 1.384(8) .
C3 C5 1.393(7) .
C3 H3 0.9500 .
C4 C6 1.367(7) .
C4 H4 0.9500 .
C5 C7 1.388(7) .
C5 H5 0.9500 .
C6 C7 1.388(7) .
C6 H6 0.9500 .
C7 C8 1.473(6) .
C9 C10 1.496(6) .
C10 C11 1.374(7) .
C10 C12 1.378(7) .
C11 C13 1.388(7) .
C11 H11 0.9500 .
C12 C14 1.369(7) .
C12 H12 0.9500 .
C13 C15 1.383(7) .
C13 H13 0.9500 .
C14 C15 1.403(7) .
C14 H14 0.9500 .
C15 C16 1.489(6) .
C16 Ce2 2.918(5) 1_556
C17 C18 1.475(6) .
C18 C19 1.388(6) .
C18 C20 1.396(7) .
C19 C21 1.369(7) .
C19 H19 0.9500 .
C20 C22 1.379(7) .
C20 H20 0.9500 .
C21 C23 1.379(7) .
C21 H21 0.9500 .
C22 C23 1.389(7) .
C22 H22 0.9500 .
C23 C24 1.512(6) .
C25 C26 1.517(7) .
C26 C28 1.355(7) .
C26 C27 1.401(7) .
C27 C29 1.386(7) .
C27 H27 0.9500 .
C28 C30 1.391(7) .
C28 H28 0.9500 .
C29 C31 1.385(7) .
C29 H29 0.9500 .
C30 C31 1.374(7) .
C30 H30 0.9500 .
C31 C32 1.481(6) .
C33 C34 1.466(6) .
C34 C36 1.395(7) .
C34 C35 1.399(7) .
C35 C37 1.372(7) .
C35 H35 0.9500 .
C36 C38 1.430(6) .
C36 H36 0.9500 .
C37 C39 1.374(7) .
C37 H37 0.9500 .
C38 C39 1.366(7) .
C38 H38 0.9500 .
C39 C40 1.530(6) .
C40 Ce2 2.920(4) 1_766
C41 C42 1.487(6) .
C42 C44 1.374(7) .
C42 C43 1.380(7) .
C43 C45 1.406(7) .
C43 H43 0.9500 .
C44 C46 1.385(7) .
C44 H44 0.9500 .
C45 C47 1.381(7) .
C45 H45 0.9500 .
C46 C47 1.381(7) .
C46 H46 0.9500 .
C47 C48 1.484(6) .
C48 Ce1 2.929(5) 1_554
C53 H53A 0.9800 .
C53 H53B 0.9800 .
C53 H53C 0.9800 .
C54 H54A 0.9800 .
C54 H54B 0.9800 .
C54 H54C 0.9800 .
C57 H57A 0.9800 .
C57 H57B 0.9800 .
C57 H57C 0.9800 .
C58 H58A 0.9800 .
C58 H58B 0.9800 .
C58 H58C 0.9800 .
C59 H59A 0.9800 .
C59 H59B 0.9800 .
C59 H59C 0.9800 .
C60 H60A 0.9800 .
C60 H60B 0.9800 .
C60 H60C 0.9800 .
S4 C55 1.742(7) .
S4 C56 1.775(7) .
S2 C52 1.784(19) .
S2 C51 1.785(17) .
S2 H51F 1.5051 .
C49 H49A 0.9800 .
C49 H49B 0.9800 .
C49 H49C 0.9800 .
C50 H50A 0.9800 .
C50 H50B 0.9800 .
C50 H50C 0.9800 .
C50 H50D 0.8459 .
C50 H50E 0.9968 .
C51 H51A 0.9800 .
C51 H51B 0.9800 .
C51 H51C 0.9800 .
C51 H51E 1.2203 .
C52 H52A 0.9800 .
C52 H52B 0.9800 .
C52 H52C 0.9800 .
C52 H52E 0.9587 .
C52 H52F 1.1882 .
S2' C51' 1.87(4) .
S2' C52' 1.98(3) .
S2' H51A 1.7392 .
S2' H51C 1.5775 .
S2' H52A 1.7603 .
C49' H49D 0.9600 .
C49' H49E 0.9600 .
C49' H49F 0.9600 .
C50' H50D 0.9600 .
C50' H50E 0.9600 .
C50' H50F 0.9600 .
C51' H51B 0.9184 .
C51' H51D 0.9800 .
C51' H51E 0.9800 .
C51' H51F 0.9800 .
C52' H52A 1.2108 .
C52' H52B 0.6295 .
C52' H52D 0.9800 .
C52' H52E 0.9800 .
C52' H52F 0.9800 .
C55 H55A 0.9800 .
C55 H55B 0.9800 .
C55 H55C 0.9800 .
C56 H56A 0.9800 .
C56 H56B 0.9800 .
C56 H56C 0.9800 .
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_4
O13 Ce1 O1 C1 -156.4(4) . .
O15 Ce1 O1 C1 59.7(4) . .
O14 Ce1 O1 C1 -84.5(4) . .
O2 Ce1 O1 C1 -0.8(3) . .
O11 Ce1 O1 C1 135.8(3) 1_556 .
O7 Ce1 O1 C1 -20.8(4) . .
O8 Ce1 O1 C1 -78.3(6) . .
O12 Ce1 O1 C1 131.1(4) 1_556 .
C25 Ce1 O1 C1 -37.8(5) . .
C48 Ce1 O1 C1 136.6(4) 1_556 .
O13 Ce1 O2 C1 35.9(5) . .
O15 Ce1 O2 C1 -116.5(4) . .
O14 Ce1 O2 C1 87.2(4) . .
O11 Ce1 O2 C1 -93.5(4) 1_556 .
O7 Ce1 O2 C1 163.2(4) . .
O8 Ce1 O2 C1 159.7(4) . .
O12 Ce1 O2 C1 -47.7(4) 1_556 .
O1 Ce1 O2 C1 0.9(4) . .
C25 Ce1 O2 C1 159.6(4) . .
C48 Ce1 O2 C1 -61.3(5) 1_556 .
O16 Ce2 O5 C24 74.8(3) . .
O18 Ce2 O5 C24 -76.5(3) . .
O17 Ce2 O5 C24 140.9(3) . .
O4 Ce2 O5 C24 53.9(6) 1_554 .
O10 Ce2 O5 C24 -140.3(3) 1_344 .
O9 Ce2 O5 C24 -151.6(4) 1_344 .
O3 Ce2 O5 C24 4.6(4) 1_554 .
O6 Ce2 O5 C24 -0.3(3) . .
C16 Ce2 O5 C24 20.6(5) 1_554 .
C40 Ce2 O5 C24 -146.5(3) 1_344 .
O16 Ce2 O6 C24 -91.9(4) . .
O18 Ce2 O6 C24 92.1(4) . .
O17 Ce2 O6 C24 -61.6(4) . .
O5 Ce2 O6 C24 0.3(3) . .
O4 Ce2 O6 C24 -164.3(3) 1_554 .
O10 Ce2 O6 C24 91.8(4) 1_344 .
O9 Ce2 O6 C24 31.8(4) 1_344 .
O3 Ce2 O6 C24 -175.3(4) 1_554 .
C16 Ce2 O6 C24 -167.1(4) 1_554 .
C40 Ce2 O6 C24 53.5(4) 1_344 .
O13 Ce1 O7 C25 -38.6(4) . .
O15 Ce1 O7 C25 110.3(4) . .
O14 Ce1 O7 C25 -89.0(4) . .
O2 Ce1 O7 C25 -171.8(4) . .
O11 Ce1 O7 C25 44.7(4) 1_556 .
O8 Ce1 O7 C25 4.5(4) . .
O12 Ce1 O7 C25 90.4(4) 1_556 .
O1 Ce1 O7 C25 -155.9(4) . .
C48 Ce1 O7 C25 56.4(5) 1_556 .
C1 Ce1 O7 C25 -164.8(4) . .
O13 Ce1 O8 C25 142.9(4) . .
O15 Ce1 O8 C25 -74.2(4) . .
O14 Ce1 O8 C25 70.6(4) . .
O2 Ce1 O8 C25 -0.2(5) . .
O11 Ce1 O8 C25 -144.9(4) 1_556 .
O7 Ce1 O8 C25 -4.5(4) . .
O12 Ce1 O8 C25 -149.1(4) 1_556 .
O1 Ce1 O8 C25 64.5(6) . .
C48 Ce1 O8 C25 -150.2(4) 1_556 .
C1 Ce1 O8 C25 15.1(6) . .
C50 S1 O13 Ce1 166.0(7) . .
C49' S1 O13 Ce1 -36(2) . .
C50' S1 O13 Ce1 174(2) . .
C49 S1 O13 Ce1 -101.2(7) . .
O15 Ce1 O13 S1 130.2(4) . .
O14 Ce1 O13 S1 -55.5(5) . .
O2 Ce1 O13 S1 -1.9(6) . .
O11 Ce1 O13 S1 150.4(5) 1_556 .
O7 Ce1 O13 S1 -106.5(5) . .
O8 Ce1 O13 S1 -138.3(5) . .
O12 Ce1 O13 S1 97.1(5) 1_556 .
O1 Ce1 O13 S1 24.2(5) . .
C25 Ce1 O13 S1 -122.6(5) . .
C48 Ce1 O13 S1 123.6(5) 1_556 .
C1 Ce1 O13 S1 13.5(5) . .
O13 Ce1 O14 S2 174.2(12) . .
O15 Ce1 O14 S2 -11.7(13) . .
O2 Ce1 O14 S2 30.5(11) . .
O11 Ce1 O14 S2 -149.0(10) 1_556 .
O7 Ce1 O14 S2 -45.5(11) . .
O8 Ce1 O14 S2 -96.4(11) . .
O12 Ce1 O14 S2 135.0(10) 1_556 .
O1 Ce1 O14 S2 81.6(11) . .
C25 Ce1 O14 S2 -71.7(11) . .
C48 Ce1 O14 S2 172.9(10) 1_556 .
C1 Ce1 O14 S2 55.9(11) . .
O13 Ce1 O14 S2' -125.7(7) . .
O15 Ce1 O14 S2' 48.4(8) . .
O2 Ce1 O14 S2' 90.6(7) . .
O11 Ce1 O14 S2' -88.9(7) 1_556 .
O7 Ce1 O14 S2' 14.6(7) . .
O8 Ce1 O14 S2' -36.4(7) . .
O12 Ce1 O14 S2' -164.9(6) 1_556 .
O1 Ce1 O14 S2' 141.7(7) . .
C25 Ce1 O14 S2' -11.6(7) . .
C48 Ce1 O14 S2' -127.0(7) 1_556 .
C1 Ce1 O14 S2' 116.0(7) . .
C54 S3 O15 Ce1 -176.9(4) . .
C53 S3 O15 Ce1 81.0(5) . .
O13 Ce1 O15 S3 28.7(5) . .
O14 Ce1 O15 S3 -141.9(4) . .
O2 Ce1 O15 S3 175.0(4) . .
O11 Ce1 O15 S3 8.5(3) 1_556 .
O7 Ce1 O15 S3 -108.7(4) . .
O8 Ce1 O15 S3 -60.7(4) . .
O12 Ce1 O15 S3 61.3(3) 1_556 .
O1 Ce1 O15 S3 131.2(3) . .
C25 Ce1 O15 S3 -85.1(4) . .
C48 Ce1 O15 S3 35.0(3) 1_556 .
C1 Ce1 O15 S3 152.9(4) . .
O18 Ce2 O16 S4 5.6(6) . .
O17 Ce2 O16 S4 -159.2(5) . .
O5 Ce2 O16 S4 -51.8(4) . .
O4 Ce2 O16 S4 122.3(4) 1_554 .
O10 Ce2 O16 S4 175.8(3) 1_344 .
O9 Ce2 O16 S4 -113.2(4) 1_344 .
O3 Ce2 O16 S4 71.7(4) 1_554 .
O6 Ce2 O16 S4 -1.2(4) . .
C16 Ce2 O16 S4 97.6(4) 1_554 .
C40 Ce2 O16 S4 -144.6(3) 1_344 .
C24 Ce2 O16 S4 -26.9(4) . .
C57 S5 O17 Ce2 -52.9(6) . .
C58 S5 O17 Ce2 51.5(6) . .
O16 Ce2 O17 S5 -91.7(5) . .
O18 Ce2 O17 S5 102.4(5) . .
O5 Ce2 O17 S5 -166.1(4) . .
O4 Ce2 O17 S5 -3.1(4) 1_554 .
O10 Ce2 O17 S5 71.8(5) 1_344 .
O9 Ce2 O17 S5 125.1(5) 1_344 .
O3 Ce2 O17 S5 -30.0(5) 1_554 .
O6 Ce2 O17 S5 -122.6(4) . .
C16 Ce2 O17 S5 -18.4(5) 1_554 .
C40 Ce2 O17 S5 98.3(5) 1_344 .
C24 Ce2 O17 S5 -148.1(4) . .
C59 S6 O18 Ce2 -174.7(4) . .
C60 S6 O18 Ce2 81.6(4) . .
O16 Ce2 O18 S6 -137.6(3) . .
O17 Ce2 O18 S6 18.4(5) . .
O5 Ce2 O18 S6 -80.4(3) . .
O4 Ce2 O18 S6 113.0(3) 1_554 .
O10 Ce2 O18 S6 48.9(3) 1_344 .
O9 Ce2 O18 S6 -4.2(3) 1_344 .
O3 Ce2 O18 S6 158.7(3) 1_554 .
O6 Ce2 O18 S6 -130.9(3) . .
C16 Ce2 O18 S6 138.0(3) 1_554 .
C40 Ce2 O18 S6 22.5(3) 1_344 .
C24 Ce2 O18 S6 -105.3(3) . .
Ce1 O2 C1 O1 -1.6(7) . .
Ce1 O2 C1 C2 176.6(4) . .
Ce1 O1 C1 O2 1.6(6) . .
Ce1 O1 C1 C2 -176.6(5) . .
O13 Ce1 C1 O2 -152.8(4) . .
O15 Ce1 C1 O2 59.9(4) . .
O14 Ce1 C1 O2 -87.8(4) . .
O11 Ce1 C1 O2 118.8(4) 1_556 .
O7 Ce1 C1 O2 -16.3(4) . .
O8 Ce1 C1 O2 -31.4(6) . .
O12 Ce1 C1 O2 135.3(4) 1_556 .
O1 Ce1 C1 O2 -178.5(6) . .
C25 Ce1 C1 O2 -23.8(5) . .
C48 Ce1 C1 O2 132.3(4) 1_556 .
O13 Ce1 C1 O1 25.7(4) . .
O15 Ce1 C1 O1 -121.6(4) . .
O14 Ce1 C1 O1 90.7(4) . .
O2 Ce1 C1 O1 178.5(6) . .
O11 Ce1 C1 O1 -62.7(4) 1_556 .
O7 Ce1 C1 O1 162.2(3) . .
O8 Ce1 C1 O1 147.1(3) . .
O12 Ce1 C1 O1 -46.2(4) 1_556 .
C25 Ce1 C1 O1 154.6(3) . .
C48 Ce1 C1 O1 -49.2(4) 1_556 .
O13 Ce1 C1 C2 166(5) . .
O15 Ce1 C1 C2 19(5) . .
O14 Ce1 C1 C2 -129(5) . .
O2 Ce1 C1 C2 -41(5) . .
O11 Ce1 C1 C2 78(5) 1_556 .
O7 Ce1 C1 C2 -57(5) . .
O8 Ce1 C1 C2 -73(5) . .
O12 Ce1 C1 C2 94(5) 1_556 .
O1 Ce1 C1 C2 140(5) . .
C25 Ce1 C1 C2 -65(5) . .
C48 Ce1 C1 C2 91(5) 1_556 .
O2 C1 C2 C4 9.0(10) . .
O1 C1 C2 C4 -172.7(7) . .
Ce1 C1 C2 C4 48(5) . .
O2 C1 C2 C3 -172.4(6) . .
O1 C1 C2 C3 5.8(9) . .
Ce1 C1 C2 C3 -133(4) . .
C4 C2 C3 C5 0.2(11) . .
C1 C2 C3 C5 -178.4(6) . .
C3 C2 C4 C6 -1.8(12) . .
C1 C2 C4 C6 176.8(7) . .
C2 C3 C5 C7 1.6(11) . .
C2 C4 C6 C7 1.6(13) . .
C4 C6 C7 C5 0.2(12) . .
C4 C6 C7 C8 179.1(7) . .
C3 C5 C7 C6 -1.8(11) . .
C3 C5 C7 C8 179.3(6) . .
C17 N3 C8 N1 -3.1(9) . .
C17 N3 C8 C7 175.0(5) . .
C9 N1 C8 N3 1.0(9) . .
C9 N1 C8 C7 -177.1(5) . .
C6 C7 C8 N3 20.9(9) . .
C5 C7 C8 N3 -160.2(6) . .
C6 C7 C8 N1 -160.9(7) . .
C5 C7 C8 N1 18.0(9) . .
C8 N1 C9 N2 2.0(9) . .
C8 N1 C9 C10 -177.2(5) . .
C17 N2 C9 N1 -2.5(9) . .
C17 N2 C9 C10 176.7(5) . .
N1 C9 C10 C11 22.7(8) . .
N2 C9 C10 C11 -156.6(6) . .
N1 C9 C10 C12 -160.0(6) . .
N2 C9 C10 C12 20.7(8) . .
C12 C10 C11 C13 0.6(10) . .
C9 C10 C11 C13 177.9(6) . .
C11 C10 C12 C14 -1.3(10) . .
C9 C10 C12 C14 -178.6(6) . .
C10 C11 C13 C15 -1.0(11) . .
C10 C12 C14 C15 2.4(10) . .
C11 C13 C15 C14 2.1(10) . .
C11 C13 C15 C16 -179.7(6) . .
C12 C14 C15 C13 -2.8(10) . .
C12 C14 C15 C16 179.0(6) . .
Ce2 O3 C16 O4 13.1(6) 1_556 .
Ce2 O3 C16 C15 -166.2(4) 1_556 .
Ce2 O4 C16 O3 -13.2(6) 1_556 .
Ce2 O4 C16 C15 166.1(4) 1_556 .
C13 C15 C16 O3 12.7(9) . .
C14 C15 C16 O3 -169.2(6) . .
C13 C15 C16 O4 -166.7(6) . .
C14 C15 C16 O4 11.5(8) . .
C13 C15 C16 Ce2 -81.6(17) . 1_556
C14 C15 C16 Ce2 96.5(16) . 1_556
C9 N2 C17 N3 0.1(8) . .
C9 N2 C17 C18 179.1(5) . .
C8 N3 C17 N2 2.5(9) . .
C8 N3 C17 C18 -176.5(5) . .
N2 C17 C18 C19 -13.0(8) . .
N3 C17 C18 C19 166.1(6) . .
N2 C17 C18 C20 169.8(6) . .
N3 C17 C18 C20 -11.1(9) . .
C20 C18 C19 C21 0.3(10) . .
C17 C18 C19 C21 -177.0(6) . .
C19 C18 C20 C22 0.2(10) . .
C17 C18 C20 C22 177.5(6) . .
C18 C19 C21 C23 0.6(10) . .
C18 C20 C22 C23 -1.6(10) . .
C19 C21 C23 C22 -1.9(10) . .
C19 C21 C23 C24 176.7(6) . .
C20 C22 C23 C21 2.5(9) . .
C20 C22 C23 C24 -176.2(6) . .
Ce2 O6 C24 O5 -0.5(6) . .
Ce2 O6 C24 C23 177.9(5) . .
Ce2 O5 C24 O6 0.5(6) . .
Ce2 O5 C24 C23 -177.9(4) . .
C21 C23 C24 O6 166.4(6) . .
C22 C23 C24 O6 -14.9(9) . .
C21 C23 C24 O5 -15.1(8) . .
C22 C23 C24 O5 163.5(5) . .
C21 C23 C24 Ce2 -35(5) . .
C22 C23 C24 Ce2 143(4) . .
O16 Ce2 C24 O6 80.8(3) . .
O18 Ce2 C24 O6 -81.0(3) . .
O17 Ce2 C24 O6 134.6(3) . .
O5 Ce2 C24 O6 -179.5(6) . .
O4 Ce2 C24 O6 23.0(5) 1_554 .
O10 Ce2 C24 O6 -122.5(3) 1_344 .
O9 Ce2 C24 O6 -152.1(3) 1_344 .
O3 Ce2 C24 O6 4.4(4) 1_554 .
C16 Ce2 C24 O6 14.7(4) 1_554 .
C40 Ce2 C24 O6 -140.9(3) 1_344 .
O16 Ce2 C24 O5 -99.7(3) . .
O18 Ce2 C24 O5 98.5(3) . .
O17 Ce2 C24 O5 -45.9(4) . .
O4 Ce2 C24 O5 -157.5(3) 1_554 .
O10 Ce2 C24 O5 57.0(4) 1_344 .
O9 Ce2 C24 O5 27.4(3) 1_344 .
O3 Ce2 C24 O5 -176.0(3) 1_554 .
O6 Ce2 C24 O5 179.5(6) . .
C16 Ce2 C24 O5 -165.8(3) 1_554 .
C40 Ce2 C24 O5 38.7(4) 1_344 .
O16 Ce2 C24 C23 -78(4) . .
O18 Ce2 C24 C23 120(4) . .
O17 Ce2 C24 C23 -25(4) . .
O5 Ce2 C24 C23 21(4) . .
O4 Ce2 C24 C23 -136(4) 1_554 .
O10 Ce2 C24 C23 78(4) 1_344 .
O9 Ce2 C24 C23 49(4) 1_344 .
O3 Ce2 C24 C23 -155(4) 1_554 .
O6 Ce2 C24 C23 -159(4) . .
C16 Ce2 C24 C23 -145(4) 1_554 .
C40 Ce2 C24 C23 60(4) 1_344 .
Ce1 O7 C25 O8 -8.5(7) . .
Ce1 O7 C25 C26 172.3(5) . .
Ce1 O8 C25 O7 8.3(7) . .
Ce1 O8 C25 C26 -172.5(5) . .
O13 Ce1 C25 O7 149.1(4) . .
O15 Ce1 C25 O7 -66.2(4) . .
O14 Ce1 C25 O7 83.7(4) . .
O2 Ce1 C25 O7 7.9(4) . .
O11 Ce1 C25 O7 -138.9(4) 1_556 .
O8 Ce1 C25 O7 -171.9(7) . .
O12 Ce1 C25 O7 -126.8(4) 1_556 .
O1 Ce1 C25 O7 35.8(5) . .
C48 Ce1 C25 O7 -137.9(4) 1_556 .
C1 Ce1 C25 O7 17.8(5) . .
O13 Ce1 C25 O8 -39.0(4) . .
O15 Ce1 C25 O8 105.7(4) . .
O14 Ce1 C25 O8 -104.3(4) . .
O2 Ce1 C25 O8 179.9(4) . .
O11 Ce1 C25 O8 33.0(4) 1_556 .
O7 Ce1 C25 O8 171.9(7) . .
O12 Ce1 C25 O8 45.1(5) 1_556 .
O1 Ce1 C25 O8 -152.3(3) . .
C48 Ce1 C25 O8 34.0(4) 1_556 .
C1 Ce1 C25 O8 -170.2(4) . .
O13 Ce1 C25 C26 67(3) . .
O15 Ce1 C25 C26 -149(3) . .
O14 Ce1 C25 C26 1(3) . .
O2 Ce1 C25 C26 -74(3) . .
O11 Ce1 C25 C26 139(3) 1_556 .
O7 Ce1 C25 C26 -82(3) . .
O8 Ce1 C25 C26 106(3) . .
O12 Ce1 C25 C26 151(3) 1_556 .
O1 Ce1 C25 C26 -46(3) . .
C48 Ce1 C25 C26 140(3) 1_556 .
C1 Ce1 C25 C26 -64(3) . .
O7 C25 C26 C28 -10.2(9) . .
O8 C25 C26 C28 170.6(6) . .
Ce1 C25 C26 C28 68(3) . .
O7 C25 C26 C27 171.8(6) . .
O8 C25 C26 C27 -7.4(9) . .
Ce1 C25 C26 C27 -110(3) . .
C28 C26 C27 C29 3.0(10) . .
C25 C26 C27 C29 -179.0(6) . .
C27 C26 C28 C30 -1.7(10) . .
C25 C26 C28 C30 -179.6(6) . .
C26 C27 C29 C31 -3.2(10) . .
C26 C28 C30 C31 0.3(10) . .
C28 C30 C31 C29 -0.5(10) . .
C28 C30 C31 C32 -177.8(6) . .
C27 C29 C31 C30 1.9(10) . .
C27 C29 C31 C32 179.3(6) . .
C41 N5 C32 N4 -3.5(9) . .
C41 N5 C32 C31 178.6(5) . .
C33 N4 C32 N5 2.3(8) . .
C33 N4 C32 C31 -179.7(5) . .
C30 C31 C32 N5 -6.7(8) . .
C29 C31 C32 N5 176.0(6) . .
C30 C31 C32 N4 175.2(5) . .
C29 C31 C32 N4 -2.1(8) . .
C32 N4 C33 N6 0.6(8) . .
C32 N4 C33 C34 179.6(5) . .
C41 N6 C33 N4 -2.0(8) . .
C41 N6 C33 C34 179.0(5) . .
N4 C33 C34 C36 -177.5(5) . .
N6 C33 C34 C36 1.6(8) . .
N4 C33 C34 C35 3.9(8) . .
N6 C33 C34 C35 -177.0(6) . .
C36 C34 C35 C37 -0.2(10) . .
C33 C34 C35 C37 178.4(6) . .
C35 C34 C36 C38 -0.7(9) . .
C33 C34 C36 C38 -179.3(6) . .
C34 C35 C37 C39 0.6(10) . .
C34 C36 C38 C39 1.1(10) . .
C36 C38 C39 C37 -0.7(10) . .
C36 C38 C39 C40 178.9(5) . .
C35 C37 C39 C38 -0.2(10) . .
C35 C37 C39 C40 -179.8(6) . .
Ce2 O10 C40 O9 0.9(6) 1_766 .
Ce2 O10 C40 C39 178.6(4) 1_766 .
Ce2 O9 C40 O10 -0.9(6) 1_766 .
Ce2 O9 C40 C39 -178.6(4) 1_766 .
C38 C39 C40 O10 9.1(8) . .
C37 C39 C40 O10 -171.3(6) . .
C38 C39 C40 O9 -173.1(6) . .
C37 C39 C40 O9 6.5(8) . .
C38 C39 C40 Ce2 80(15) . 1_766
C37 C39 C40 Ce2 -100(15) . 1_766
C33 N6 C41 N5 0.6(9) . .
C33 N6 C41 C42 -176.9(5) . .
C32 N5 C41 N6 1.9(9) . .
C32 N5 C41 C42 179.4(5) . .
N6 C41 C42 C44 -1.0(9) . .
N5 C41 C42 C44 -178.6(6) . .
N6 C41 C42 C43 179.9(6) . .
N5 C41 C42 C43 2.2(9) . .
C44 C42 C43 C45 2.8(10) . .
C41 C42 C43 C45 -178.1(6) . .
C43 C42 C44 C46 -2.7(10) . .
C41 C42 C44 C46 178.2(6) . .
C42 C43 C45 C47 -1.4(11) . .
C42 C44 C46 C47 1.2(11) . .
C43 C45 C47 C46 -0.1(10) . .
C43 C45 C47 C48 177.2(6) . .
C44 C46 C47 C45 0.3(10) . .
C44 C46 C47 C48 -177.0(6) . .
Ce1 O12 C48 O11 13.7(6) 1_554 .
Ce1 O12 C48 C47 -164.6(5) 1_554 .
Ce1 O11 C48 O12 -14.1(6) 1_554 .
Ce1 O11 C48 C47 164.2(4) 1_554 .
C45 C47 C48 O12 -4.8(9) . .
C46 C47 C48 O12 172.5(6) . .
C45 C47 C48 O11 177.0(6) . .
C46 C47 C48 O11 -5.8(9) . .
C45 C47 C48 Ce1 -104.0(15) . 1_554
C46 C47 C48 Ce1 73.3(16) . 1_554
Ce2 O16 S4 C55 -75.2(5) . .
Ce2 O16 S4 C56 177.8(4) . .
S2' O14 S2 C52 -55.8(9) . .
Ce1 O14 S2 C52 21.7(14) . .
S2' O14 S2 C51 40.1(10) . .
Ce1 O14 S2 C51 117.6(13) . .
S2 O14 S2' C51' -41.8(12) . .
Ce1 O14 S2' C51' 164.6(12) . .
S2 O14 S2' C52' 59.8(12) . .
Ce1 O14 S2' C52' -93.9(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
1 0.072 0.950 0.639 14.6 0.4
2 0.484 0.236 0.010 272.4 26.6
3 0.516 0.763 -0.010 272.3 25.8
4 0.927 0.049 0.361 14.6 0.8
