#------------------------------------------------------------------------------
#$Date: 2017-05-06 01:14:59 +0300 (Sat, 06 May 2017) $
#$Revision: 196472 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/25/7042537.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_7042537
loop_
_publ_author_name
'Zhang, Hai-Long'
'Liao, Jian-Zhen'
'Yang, Wenbin'
'Wu, Xiao-Yuan'
'Lu, Can-Zhong'
_publ_section_title
;
 A novel naphthalenediimide-based lanthanide-organic framework with
 polyoxometalate templates exhibiting reversible photochromism.
;
_journal_issue                   15
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4898
_journal_page_last               4901
_journal_paper_doi               10.1039/c7dt00631d
_journal_volume                  46
_journal_year                    2017
_chemical_formula_sum            'C124 H164 Ce4 N20 O80 Si W12'
_chemical_formula_weight         6009.52
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           86
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4bc'
_symmetry_space_group_name_H-M   'P 42/n :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2017-03-10 deposited with the CCDC.
2017-03-13 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   23.714(3)
_cell_length_b                   23.714(3)
_cell_length_c                   16.575(3)
_cell_measurement_reflns_used    19661
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.4816
_cell_measurement_theta_min      2.1119
_cell_volume                     9321(2)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  Saturn724+
_diffrn_measurement_method       CCD_Profile_fitting
_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  0.0531
_diffrn_reflns_av_sigmaI/netI    0.0345
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            67391
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         2.11
_exptl_absorpt_coefficient_mu    8.420
_exptl_absorpt_correction_T_max  0.3125
_exptl_absorpt_correction_T_min  0.2708
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
'RIGAKU/MSC(2004), CrystalClear Version 1.3.6'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.141
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5644
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.18
_platon_squeeze_details
;
;
_refine_diff_density_max         3.025
_refine_diff_density_min         -1.650
_refine_diff_density_rms         0.206
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     554
_refine_ls_number_reflns         10574
_refine_ls_number_restraints     840
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0897
_refine_ls_R_factor_gt           0.0761
_refine_ls_shift/su_max          0.026
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0771P)²+149.6558P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1907
_refine_ls_wR_factor_ref         0.2001
_reflns_number_gt                8452
_reflns_number_total             10574
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7dt00631d2.cif
_cod_data_source_block           platon-sr
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Numerical' changed to
'numerical' according to
/home/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 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7042537.cif.
;
_cod_original_sg_symbol_H-M      'P 42/n'
_cod_database_code               7042537
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x+1/2, z+1/2'
'-x+1/2, -y+1/2, z'
'y+1/2, -x, z+1/2'
'-x, -y, -z'
'y, -x-1/2, -z-1/2'
'x-1/2, y-1/2, -z'
'-y-1/2, x, -z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Ce1 Ce 0.37054(2) 0.64558(2) 0.08940(3) 0.04549(12) Uani 1 1 d U
Si1 Si 0.2500 0.2500 0.2500 0.0483(12) Uani 1 4 d SU
W1 W 0.284703(19) 0.34895(2) 0.09902(2) 0.05937(12) Uani 1 1 d U
W2 W 0.19208(2) 0.387365(19) 0.24300(2) 0.05930(12) Uani 1 1 d U
W3 W 0.153624(18) 0.29426(2) 0.09866(2) 0.05956(12) Uani 1 1 d U
O1 O 0.3369(3) 0.5571(3) 0.0289(4) 0.070(2) Uani 1 1 d U
O2 O 0.3179(3) 0.6367(3) -0.0356(4) 0.0621(19) Uani 1 1 d U
O3 O 0.2027(4) 0.6282(3) -0.2887(5) 0.071(2) Uani 1 1 d U
O4 O 0.1909(3) 0.5469(3) -0.3501(4) 0.064(2) Uani 1 1 d U
O5 O 0.1599(3) 0.4030(3) -0.1394(5) 0.072(2) Uani 1 1 d U
O6 O 0.3521(3) 0.3936(3) -0.1601(4) 0.065(2) Uani 1 1 d U
O7 O 0.2816(3) 0.6364(4) 0.1463(6) 0.088(3) Uani 1 1 d U
O8 O 0.3994(4) 0.5785(4) 0.1811(5) 0.084(3) Uani 1 1 d U
O9 O 0.4435(3) 0.6201(4) 0.0032(5) 0.083(3) Uani 1 1 d U
O10 O 0.3683(4) 0.7335(4) 0.0346(6) 0.098(3) Uani 1 1 d DU
O11 O 0.2275(3) 0.3013(3) 0.1929(3) 0.0538(17) Uani 1 1 d U
O12 O 0.1526(3) 0.3405(3) 0.3180(4) 0.0579(18) Uani 1 1 d U
O13 O 0.2523(3) 0.3840(3) 0.3189(4) 0.064(2) Uani 1 1 d U
O14 O 0.1641(4) 0.4529(3) 0.2630(5) 0.073(2) Uani 1 1 d U
O15 O 0.2459(3) 0.4070(3) 0.1592(4) 0.065(2) Uani 1 1 d U
O16 O 0.3166(3) 0.3902(4) 0.0274(4) 0.073(2) Uani 1 1 d U
O17 O 0.3120(3) 0.2761(4) 0.0716(4) 0.066(2) Uani 1 1 d U
O18 O 0.2145(3) 0.3328(3) 0.0457(4) 0.063(2) Uani 1 1 d U
O19 O 0.1410(3) 0.3625(3) 0.1587(4) 0.0597(19) Uani 1 1 d U
O20 O 0.1013(3) 0.3003(4) 0.0278(4) 0.074(2) Uani 1 1 d U
C1 C 0.3158(5) 0.5826(5) -0.0303(6) 0.0626(16) Uani 1 1 d U
C2 C 0.2864(5) 0.5497(4) -0.0956(6) 0.0585(15) Uani 1 1 d U
C3 C 0.2629(4) 0.5771(4) -0.1592(6) 0.0577(14) Uani 1 1 d U
H3 H 0.2645 0.6171 -0.1620 0.069 Uiso 1 1 calc R
C4 C 0.2081(5) 0.5752(4) -0.2897(6) 0.0593(16) Uani 1 1 d U
C5 C 0.2360(5) 0.5461(4) -0.2216(6) 0.0584(15) Uani 1 1 d U
C6 C 0.2337(5) 0.4892(4) -0.2169(6) 0.0572(14) Uani 1 1 d U
H6 H 0.2146 0.4685 -0.2577 0.069 Uiso 1 1 calc R
C7 C 0.2595(5) 0.4600(4) -0.1516(6) 0.0571(13) Uani 1 1 d U
C8 C 0.2855(5) 0.4902(4) -0.0906(6) 0.0577(14) Uani 1 1 d U
H8 H 0.3023 0.4713 -0.0462 0.069 Uiso 1 1 calc R
C9 C 0.2020(5) 0.3731(4) -0.1432(5) 0.0540(14) Uani 1 1 d U
C10 C 0.2013(4) 0.3106(4) -0.1430(5) 0.0506(15) Uani 1 1 d U
C11 C 0.2513(4) 0.2801(4) -0.1433(5) 0.0531(15) Uani 1 1 d U
C12 C 0.3037(4) 0.3072(4) -0.1446(5) 0.0523(14) Uani 1 1 d U
C13 C 0.3085(5) 0.3695(4) -0.1496(5) 0.0540(14) Uani 1 1 d U
C14 C 0.3534(4) 0.2752(4) -0.1437(5) 0.0523(16) Uani 1 1 d U
H14 H 0.3890 0.2937 -0.1446 0.063 Uiso 1 1 calc R
C15 C 0.3510(4) 0.2146(4) -0.1414(5) 0.0547(18) Uani 1 1 d U
H15 H 0.3844 0.1927 -0.1389 0.066 Uiso 1 1 calc R
C16 C 0.4938(7) 0.6119(8) -0.0201(10) 0.107(4) Uani 1 1 d U
C17 C 0.5447(8) 0.6501(9) 0.0044(13) 0.137(4) Uani 1 1 d U
H17A H 0.5668 0.6312 0.0464 0.206 Uiso 1 1 calc R
H17B H 0.5306 0.6862 0.0250 0.206 Uiso 1 1 calc R
H17C H 0.5686 0.6569 -0.0429 0.206 Uiso 1 1 calc R
C18 C 0.5635(6) 0.5569(7) -0.0943(10) 0.111(4) Uani 1 1 d U
H18A H 0.5916 0.5796 -0.0653 0.167 Uiso 1 1 calc R
H18B H 0.5644 0.5666 -0.1518 0.167 Uiso 1 1 calc R
H18C H 0.5722 0.5168 -0.0876 0.167 Uiso 1 1 calc R
C19 C 0.4562(6) 0.5342(7) -0.0952(9) 0.099(4) Uani 1 1 d U
H19A H 0.4354 0.5171 -0.0502 0.148 Uiso 1 1 calc R
H19B H 0.4701 0.5044 -0.1310 0.148 Uiso 1 1 calc R
H19C H 0.4310 0.5593 -0.1254 0.148 Uiso 1 1 calc R
C20 C 0.4207(10) 0.5519(9) 0.2364(12) 0.124(4) Uani 1 1 d U
C21 C 0.4871(9) 0.5730(9) 0.2611(11) 0.135(5) Uani 1 1 d U
H21A H 0.4855 0.5982 0.3078 0.202 Uiso 1 1 calc R
H21B H 0.5040 0.5929 0.2153 0.202 Uiso 1 1 calc R
H21C H 0.5101 0.5399 0.2744 0.202 Uiso 1 1 calc R
C22 C 0.4368(8) 0.4805(8) 0.3385(11) 0.132(4) Uani 1 1 d U
H22A H 0.4633 0.4547 0.3122 0.198 Uiso 1 1 calc R
H22B H 0.4098 0.4589 0.3707 0.198 Uiso 1 1 calc R
H22C H 0.4577 0.5063 0.3738 0.198 Uiso 1 1 calc R
C23 C 0.3471(9) 0.4923(8) 0.2410(10) 0.122(4) Uani 1 1 d U
H23A H 0.3163 0.5148 0.2637 0.183 Uiso 1 1 calc R
H23B H 0.3424 0.4528 0.2569 0.183 Uiso 1 1 calc R
H23C H 0.3465 0.4953 0.1821 0.183 Uiso 1 1 calc R
C24 C 0.2373(9) 0.6112(9) 0.1790(14) 0.139(4) Uani 1 1 d U
C25 C 0.2190(8) 0.5532(8) 0.1392(12) 0.126(4) Uani 1 1 d U
H25A H 0.2047 0.5278 0.1811 0.189 Uiso 1 1 calc R
H25B H 0.2516 0.5359 0.1125 0.189 Uiso 1 1 calc R
H25C H 0.1892 0.5601 0.0993 0.189 Uiso 1 1 calc R
C26 C 0.1661(8) 0.6059(8) 0.2867(14) 0.153(5) Uani 1 1 d U
H26A H 0.1741 0.5672 0.3044 0.230 Uiso 1 1 calc R
H26B H 0.1332 0.6057 0.2508 0.230 Uiso 1 1 calc R
H26C H 0.1581 0.6295 0.3338 0.230 Uiso 1 1 calc RD
C27 C 0.2254(9) 0.6842(9) 0.2644(12) 0.148(5) Uani 1 1 d U
H27A H 0.1913 0.7001 0.2888 0.222 Uiso 1 1 calc RD
H27B H 0.2354 0.7059 0.2162 0.222 Uiso 1 1 calc R
H27C H 0.2564 0.6858 0.3033 0.222 Uiso 1 1 calc R
C28 C 0.3588(5) 0.7762(8) -0.0031(11) 0.211(4) Uani 1 1 d DU
C29 C 0.2997(4) 0.8074(3) -0.0156(12) 0.231(5) Uani 1 1 d DU
H29A H 0.2904 0.8082 -0.0732 0.347 Uiso 1 1 calc RD
H29B H 0.3022 0.8460 0.0050 0.347 Uiso 1 1 calc RD
H29C H 0.2702 0.7869 0.0138 0.347 Uiso 1 1 calc RD
C30 C 0.3830(7) 0.8410(6) -0.1086(9) 0.239(5) Uani 1 1 d DU
H30A H 0.4172 0.8638 -0.1148 0.358 Uiso 1 1 calc R
H30B H 0.3523 0.8647 -0.0880 0.358 Uiso 1 1 calc RD
H30C H 0.3721 0.8253 -0.1611 0.358 Uiso 1 1 calc R
C31 C 0.4526(5) 0.7706(8) -0.0487(13) 0.217(5) Uani 1 1 d DU
H31A H 0.4555 0.7462 -0.0011 0.326 Uiso 1 1 calc R
H31B H 0.4805 0.8009 -0.0447 0.326 Uiso 1 1 calc R
H31C H 0.4598 0.7483 -0.0974 0.326 Uiso 1 1 calc R
N1 N 0.2570(4) 0.3987(3) -0.1465(5) 0.055(2) Uani 1 1 d U
N2 N 0.2155(7) 0.6287(8) 0.2430(11) 0.168(7) Uani 1 1 d U
N3 N 0.4049(9) 0.5148(7) 0.2737(11) 0.152(6) Uani 1 1 d U
N4 N 0.5069(5) 0.5687(5) -0.0616(8) 0.103(4) Uani 1 1 d U
N5 N 0.3936(6) 0.7958(5) -0.0529(8) 0.228(7) Uani 1 1 d DU
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'
Si Si 0.0817 0.0704 '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'
W W -0.8490 6.8722 '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 154.6(3) . .
O10 Ce1 O7 103.1(4) . .
O8 Ce1 O7 86.4(3) . .
O10 Ce1 O9 90.6(4) . .
O8 Ce1 O9 90.3(3) . .
O7 Ce1 O9 154.4(3) . .
O10 Ce1 O2 74.1(3) . .
O8 Ce1 O2 131.0(3) . .
O7 Ce1 O2 82.6(3) . .
O9 Ce1 O2 80.5(3) . .
O10 Ce1 O3 79.7(3) . 2_655
O8 Ce1 O3 80.4(3) . 2_655
O7 Ce1 O3 74.1(3) . 2_655
O9 Ce1 O3 130.3(3) . 2_655
O2 Ce1 O3 139.8(3) . 2_655
O10 Ce1 O4 77.3(3) . 2_655
O8 Ce1 O4 78.2(3) . 2_655
O7 Ce1 O4 127.0(3) . 2_655
O9 Ce1 O4 76.7(2) . 2_655
O2 Ce1 O4 143.0(2) . 2_655
O3 Ce1 O4 53.5(2) 2_655 2_655
O10 Ce1 O1 127.7(3) . .
O8 Ce1 O1 77.1(3) . .
O7 Ce1 O1 78.0(3) . .
O9 Ce1 O1 76.6(3) . .
O2 Ce1 O1 53.9(2) . .
O3 Ce1 O1 144.9(3) 2_655 .
O4 Ce1 O1 143.2(3) 2_655 .
O10 Ce1 C1 101.2(3) . .
O8 Ce1 C1 103.7(3) . .
O7 Ce1 C1 79.5(3) . .
O9 Ce1 C1 76.7(3) . .
O2 Ce1 C1 27.3(3) . .
O3 Ce1 C1 153.0(3) 2_655 .
O4 Ce1 C1 153.4(3) 2_655 .
O1 Ce1 C1 26.6(3) . .
O10 Ce1 C4 79.1(3) . 2_655
O8 Ce1 C4 76.0(3) . 2_655
O7 Ce1 C4 100.1(3) . 2_655
O9 Ce1 C4 103.6(3) . 2_655
O2 Ce1 C4 153.0(3) . 2_655
O3 Ce1 C4 26.7(3) 2_655 2_655
O4 Ce1 C4 27.0(3) 2_655 2_655
O1 Ce1 C4 153.0(3) . 2_655
C1 Ce1 C4 179.5(3) . 2_655
O11 Si1 O11 109.1(4) 8_656 6_566
O11 Si1 O11 109.7(2) 8_656 3
O11 Si1 O11 109.7(2) 6_566 3
O11 Si1 O11 109.7(2) 8_656 .
O11 Si1 O11 109.7(2) 6_566 .
O11 Si1 O11 109.1(4) 3 .
O16 W1 O17 101.7(3) . .
O16 W1 O12 101.7(3) . 6_566
O17 W1 O12 85.3(3) . 6_566
O16 W1 O18 100.2(3) . .
O17 W1 O18 90.2(3) . .
O12 W1 O18 158.0(3) 6_566 .
O16 W1 O15 99.2(3) . .
O17 W1 O15 159.0(3) . .
O12 W1 O15 88.4(3) 6_566 .
O18 W1 O15 88.1(3) . .
O16 W1 O11 170.5(3) . .
O17 W1 O11 85.3(3) . .
O12 W1 O11 85.1(3) 6_566 .
O18 W1 O11 73.1(2) . .
O15 W1 O11 74.1(3) . .
O14 W2 O13 101.6(4) . .
O14 W2 O12 102.1(3) . .
O13 W2 O12 85.0(3) . .
O14 W2 O19 99.9(4) . .
O13 W2 O19 158.5(3) . .
O12 W2 O19 89.2(3) . .
O14 W2 O15 100.1(3) . .
O13 W2 O15 89.4(3) . .
O12 W2 O15 157.8(3) . .
O19 W2 O15 88.2(3) . .
O14 W2 O11 170.4(3) . .
O13 W2 O11 85.9(3) . .
O12 W2 O11 84.3(3) . .
O19 W2 O11 72.9(3) . .
O15 W2 O11 73.9(3) . .
O20 W3 O17 102.7(3) . 3
O20 W3 O13 101.3(3) . 8_656
O17 W3 O13 85.0(3) 3 8_656
O20 W3 O18 101.0(3) . .
O17 W3 O18 89.3(3) 3 .
O13 W3 O18 157.7(3) 8_656 .
O20 W3 O19 99.9(3) . .
O17 W3 O19 157.4(3) 3 .
O13 W3 O19 89.8(3) 8_656 .
O18 W3 O19 87.3(3) . .
O20 W3 O11 171.0(3) . .
O17 W3 O11 84.3(3) 3 .
O13 W3 O11 84.8(3) 8_656 .
O18 W3 O11 73.2(2) . .
O19 W3 O11 73.3(3) . .
C1 O1 Ce1 92.1(6) . .
C1 O2 Ce1 92.7(6) . .
C4 O3 Ce1 93.4(6) . 4_464
C4 O4 Ce1 92.3(6) . 4_464
C24 O7 Ce1 158.4(12) . .
C20 O8 Ce1 167.0(12) . .
C16 O9 Ce1 157.9(10) . .
C28 O10 Ce1 167.7(11) . .
Si1 O11 W3 125.2(4) . .
Si1 O11 W1 123.5(4) . .
W3 O11 W1 91.4(2) . .
Si1 O11 W2 123.9(3) . .
W3 O11 W2 91.8(2) . .
W1 O11 W2 91.3(2) . .
W1 O12 W2 151.8(4) 8_656 .
W2 O13 W3 151.9(4) . 6_566
W1 O15 W2 120.7(4) . .
W1 O17 W3 152.0(3) . 3
W3 O18 W1 122.3(3) . .
W3 O19 W2 122.0(4) . .
O1 C1 O2 121.3(9) . .
O1 C1 C2 119.6(10) . .
O2 C1 C2 119.1(9) . .
O1 C1 Ce1 61.3(5) . .
O2 C1 Ce1 60.0(5) . .
C2 C1 Ce1 179.0(8) . .
C3 C2 C8 121.1(9) . .
C3 C2 C1 119.9(9) . .
C8 C2 C1 118.9(9) . .
C2 C3 C5 120.1(10) . .
O3 C4 O4 120.1(9) . .
O3 C4 C5 120.0(9) . .
O4 C4 C5 119.8(9) . .
O3 C4 Ce1 59.9(5) . 4_464
O4 C4 Ce1 60.7(5) . 4_464
C5 C4 Ce1 174.6(8) . 4_464
C6 C5 C3 119.6(9) . .
C6 C5 C4 119.4(9) . .
C3 C5 C4 121.0(9) . .
C5 C6 C7 120.7(9) . .
C8 C7 C6 119.7(9) . .
C8 C7 N1 119.5(8) . .
C6 C7 N1 120.7(8) . .
C7 C8 C2 118.8(9) . .
O5 C9 N1 119.7(9) . .
O5 C9 C10 124.6(10) . .
N1 C9 C10 115.7(9) . .
C15 C10 C11 122.8(9) 3 .
C15 C10 C9 116.5(9) 3 .
C11 C10 C9 120.7(9) . .
C10 C11 C12 121.3(9) . .
C10 C11 C11 119.0(12) . 3
C12 C11 C11 119.7(12) . 3
C11 C12 C14 119.9(9) . .
C11 C12 C13 121.7(9) . .
C14 C12 C13 118.3(9) . .
O6 C13 N1 121.4(9) . .
O6 C13 C12 123.5(10) . .
N1 C13 C12 115.0(9) . .
C12 C14 C15 120.4(9) . .
C10 C15 C14 118.0(9) 3 .
O9 C16 N4 121.1(16) . .
O9 C16 C17 124.0(15) . .
N4 C16 C17 114.7(15) . .
N3 C20 O8 132(2) . .
N3 C20 C21 114(2) . .
O8 C20 C21 114.2(18) . .
N2 C24 O7 121.8(19) . .
N2 C24 C25 121.7(19) . .
O7 C24 C25 116.0(16) . .
O10 C28 N5 121.8(13) . .
O10 C28 C29 128.0(11) . .
N5 C28 C29 108.7(12) . .
C13 N1 C9 125.4(8) . .
C13 N1 C7 117.0(8) . .
C9 N1 C7 117.5(8) . .
C24 N2 C27 117.5(18) . .
C24 N2 C26 128.5(19) . .
C27 N2 C26 110.9(15) . .
C20 N3 C22 129(2) . .
C20 N3 C23 111.3(19) . .
C22 N3 C23 119.3(15) . .
C16 N4 C18 125.0(14) . .
C16 N4 C19 115.3(13) . .
C18 N4 C19 118.2(12) . .
C28 N5 C30 125.7(13) . .
C28 N5 C31 115.3(12) . .
C30 N5 C31 119.0(12) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ce1 O10 2.275(9) .
Ce1 O8 2.305(9) .
Ce1 O7 2.320(8) .
Ce1 O9 2.324(8) .
Ce1 O2 2.428(7) .
Ce1 O3 2.432(7) 2_655
Ce1 O4 2.448(7) 2_655
Ce1 O1 2.459(7) .
Ce1 C1 2.801(10) .
Ce1 C4 2.805(10) 2_655
Si1 O11 1.632(7) 8_656
Si1 O11 1.632(7) 6_566
Si1 O11 1.632(7) 3
Si1 O11 1.632(7) .
W1 O16 1.714(7) .
W1 O17 1.900(8) .
W1 O12 1.909(7) 6_566
W1 O18 1.924(7) .
W1 O15 1.933(7) .
W1 O11 2.354(6) .
W2 O14 1.722(8) .
W2 O13 1.905(8) .
W2 O12 1.912(7) .
W2 O19 1.942(7) .
W2 O15 1.944(7) .
W2 O11 2.358(7) .
W3 O20 1.714(7) .
W3 O17 1.910(8) 3
W3 O13 1.911(7) 8_656
W3 O18 1.921(7) .
W3 O19 1.924(7) .
W3 O11 2.352(6) .
O1 C1 1.256(12) .
O2 C1 1.287(13) .
O3 C4 1.262(12) .
O3 Ce1 2.432(7) 4_464
O4 C4 1.274(11) .
O4 Ce1 2.448(7) 4_464
O5 C9 1.226(12) .
O6 C13 1.195(12) .
O7 C24 1.32(2) .
O8 C20 1.22(2) .
O9 C16 1.270(17) .
O10 C28 1.212(17) .
O12 W1 1.909(7) 8_656
O13 W3 1.911(7) 6_566
O17 W3 1.910(8) 3
C1 C2 1.506(14) .
C2 C3 1.359(13) .
C2 C8 1.413(14) .
C3 C5 1.419(13) .
C4 C5 1.480(13) .
C4 Ce1 2.805(10) 4_464
C5 C6 1.354(14) .
C6 C7 1.424(13) .
C7 C8 1.383(13) .
C7 N1 1.457(12) .
C9 N1 1.438(13) .
C9 C10 1.482(13) .
C10 C15 1.376(14) 3
C10 C11 1.389(14) .
C11 C12 1.401(14) .
C11 C11 1.428(19) 3
C12 C14 1.402(14) .
C12 C13 1.483(14) .
C13 N1 1.407(13) .
C14 C15 1.439(14) .
C15 C10 1.376(14) 3
C16 N4 1.273(19) .
C16 C17 1.56(2) .
C18 N4 1.475(18) .
C19 N4 1.559(19) .
C20 N3 1.14(2) .
C20 C21 1.70(3) .
C22 N3 1.55(2) .
C23 N3 1.57(3) .
C24 N2 1.25(2) .
C24 C25 1.59(3) .
C26 N2 1.48(2) .
C27 N2 1.38(2) .
C28 N5 1.257(14) .
C28 C29 1.598(14) .
C30 N5 1.435(14) .
C31 N5 1.524(14) .
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 0.000 0.500 0.000 352 72 ' '
2 0.500 0.000 0.000 352 72 ' '
3 0.500 0.500 0.500 352 72 ' '
4 1.000 0.000 0.500 352 72 ' '
