#------------------------------------------------------------------------------
#$Date: 2015-10-09 15:41:34 +0300 (Fri, 09 Oct 2015) $
#$Revision: 162018 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/50/7055006.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_7055006
loop_
_publ_author_name
'Deacon, Glen B.'
'Junk, Peter C.'
'Lee, Winnie W.'
'Forsyth, Maria'
'Wang, Jun'
_publ_section_title
;
 Rare earth 3-(4′-hydroxyphenyl)propionate complexes
;
_journal_issue                   10
_journal_name_full               'New J. Chem.'
_journal_page_first              7688
_journal_paper_doi               10.1039/C5NJ00787A
_journal_volume                  39
_journal_year                    2015
_chemical_formula_moiety         'C54 H60 Ce2 O21'
_chemical_formula_sum            'C54 H60 Ce2 O21'
_chemical_formula_weight         1325.26
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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_date             2015-05-25
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_audit_update_record
;
2015-07-13 deposited with the CCDC.
2015-07-22 downloaded from the CCDC.
;
_cell_angle_alpha                116.872(5)
_cell_angle_beta                 93.433(5)
_cell_angle_gamma                92.854(5)
_cell_formula_units_Z            2
_cell_length_a                   14.2020(11)
_cell_length_b                   15.9564(14)
_cell_length_c                   16.1020(11)
_cell_measurement_reflns_used    29992
_cell_measurement_temperature    123(1)
_cell_measurement_theta_max      30.268
_cell_measurement_theta_min      1.424
_cell_volume                     3236.9(5)
_computing_cell_refinement       'Bruker Apex2 v2.0 (Bruker AXS, 2005)'
_computing_data_collection       'Bruker Apex2 v2.0 (Bruker AXS, 2005)'
_computing_data_reduction        'Bruker Apex2 v2.0 (Bruker AXS, 2005)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      123.15
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker X8 Apex II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0627
_diffrn_reflns_av_unetI/netI     0.1299
_diffrn_reflns_laue_measured_fraction_full 0.996
_diffrn_reflns_laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            20909
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.424
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.455
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.360
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1336
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.025
_exptl_crystal_size_min          0.025
_exptl_transmission_factor_max   0.9643
_exptl_transmission_factor_min   0.7581
_platon_squeeze_details
;
 Spek, A.L. (1990), Acta Cryst. A46, C-34
;
_refine_diff_density_max         2.201
_refine_diff_density_min         -1.355
_refine_diff_density_rms         0.205
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.986
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     707
_refine_ls_number_reflns         11352
_refine_ls_number_restraints     65
_refine_ls_restrained_S_all      0.989
_refine_ls_R_factor_all          0.1022
_refine_ls_R_factor_gt           0.0676
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1755
_refine_ls_wR_factor_ref         0.1891
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7369
_reflns_number_total             11352
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5nj00787a2.cif
_cod_data_source_block           compound2a
_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 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 7055006--7055011.cif.
;
_cod_database_code               7055006
_shelxl_version_number           2014/6
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.965
_shelx_estimated_absorpt_t_min   0.760
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All O(H) groups, All O(H,H) groups
2. Shared sites
{C29, C229}
3. Restrained distances
 C4-C5 = C5-C6 = C6-C7 = C7-C8 = C8-C9 = C9-C4
 1.4 with sigma of 0.02
 C104-C105 = C105-C106 = C106-C107 = C107-C108 = C108-C109 = C109-C104
 1.4 with sigma of 0.02
 C231-C36 = C231-C232 = C232-C233 = C233-C34
 1.4 with sigma of 0.02
 C4-C6 = C5-C7 = C6-C8 = C7-C9 = C8-C4 = C9-C5
 2.38 with sigma of 0.02
 C231-C233 = C231-C35 = C232-C36 = C232-C34
 2.38 with sigma of 0.02
 C230-C36 = C230-C232
 2.55 with sigma of 0.02
 C231-C36 \\sim C231-C232
 with sigma of 0.02
 C230-C36 \\sim C230-C232
 with sigma of 0.02
4. Restrained planarity
 C34, C35, C36, C231, C232, C233, C230, O12
 with sigma of 0.1
5. Uiso/Uaniso restraints and constraints
Uanis(C31) \\sim Ueq, Uanis(C32) \\sim Ueq, Uanis(C33) \\sim Ueq, Uanis(C30)
\\sim Ueq, Uanis(C34) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uiso(C232) = Uiso(C233)
Uiso(C231) = Uiso(C233)
6. Others
 Fixed Sof: C2(0.5) H2A(0.5) H2B(0.5) C103(0.5) H10A(0.5) H10B(0.5) C4(0.5)
 C5(0.5) H5(0.5) C6(0.5) H6(0.5) C7(0.5) C8(0.5) H8(0.5) C9(0.5) H9A(0.5)
 C33(0.7) H33(0.7) C32(0.7) H32(0.7) C104(0.5) C109(0.5) H109(0.5) C102(0.5)
 H10C(0.5) H10D(0.5) C3(0.5) H3A(0.5) H3B(0.5) C105(0.5) H105(0.5) C106(0.5)
 H106(0.5) C107(0.5) C108(0.5) H108(0.5) C31(0.7) C30(0.7) H30A(0.7) H30B(0.7)
 C29(0.7) H29A(0.7) H29B(0.7) C233(0.3) H233(0.3) C230(0.3) H23A(0.3) H23B(0.3)
 C232(0.3) H232(0.3) C231(0.3) C229(0.3) H22A(0.3) H22B(0.3)
7.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C103(H10A,H10B), C11(H11A,H11B), C12(H12A,H12B), C20(H20A,H20B),
 C21(H21A,H21B), C38(H38A,H38B), C39(H39A,H39B), C47(H47A,H47B), C48(H48A,H48B),
  C102(H10C,H10D), C3(H3A,H3B), C30(H30A,H30B), C29(H29A,H29B), C230(H23A,H23B),
  C229(H22A,H22B)
7.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C8(H8), C9(H9A), C14(H14), C15(H15), C17(H17), C18(H18),
 C23(H23), C24(H24), C26(H26), C27(H27), C33(H33), C32(H32), C41(H41), C42(H42),
  C44(H44), C45(H45), C50(H50), C51(H51), C53(H53), C54(H54), C109(H109),
 C105(H105), C106(H106), C108(H108), C35(H35), C233(H233), C232(H232)
7.c X=CH2 refined with riding coordinates:
 O1Z(H1Z1,H1Z2), O2Z(H2Z1,H2Z2), O3Z(H3Z1,H3Z2)
7.d Idealised tetrahedral OH refined as rotating group:
 O6(H6H), O9(H9), O12(H12), O15(H15H), O18(H18H)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ce1 Ce 0.44605(3) 0.08646(4) 0.44046(3) 0.01419(16) Uani 1 1 d . . . . .
O1 O 0.3084(5) -0.0182(5) 0.3143(4) 0.0256(17) Uani 1 1 d . . . . .
C1 C 0.2672(7) -0.0422(8) 0.3699(7) 0.027(3) Uani 1 1 d . . . . .
Ce2 Ce 0.45595(4) 0.35111(4) 0.44948(3) 0.01592(17) Uani 1 1 d . . . . .
O2 O 0.3019(4) -0.0089(5) 0.4544(4) 0.0223(16) Uani 1 1 d . . . . .
C2 C 0.1677(19) -0.088(2) 0.3374(18) 0.040(7) Uiso 0.5 1 d . . P A 1
H2A H 0.1664 -0.1412 0.2737 0.048 Uiso 0.5 1 calc R U P A 1
H2B H 0.1255 -0.0418 0.3344 0.048 Uiso 0.5 1 calc R U P A 1
O3 O -0.2483(4) -0.2741(5) 0.3481(5) 0.0270(17) Uani 1 1 d . . . . .
H3 H -0.2854 -0.2313 0.3688 0.032 Uiso 1 1 calc R U . B 1
C103 C 0.0974(14) -0.0714(16) 0.3532(14) 0.028(5) Uiso 0.5 1 d . . P A 2
H10A H 0.1059 -0.0162 0.4159 0.034 Uiso 0.5 1 calc R U P A 2
H10B H 0.0880 -0.0469 0.3070 0.034 Uiso 0.5 1 calc R U P A 2
O4 O 0.3947(4) 0.1669(5) 0.6101(4) 0.0214(16) Uani 1 1 d . . . . .
C4 C 0.0223(11) -0.1671(13) 0.3768(16) 0.041(6) Uiso 0.5 1 d D . P A 1
O5 O 0.5105(4) 0.0749(4) 0.5925(4) 0.0164(14) Uani 1 1 d . . . . .
C5 C -0.0481(12) -0.1053(12) 0.3958(15) 0.033(6) Uiso 0.5 1 d D . P A 1
H5 H -0.0324 -0.0395 0.4192 0.039 Uiso 0.5 1 calc R U P A 1
O6 O 0.3305(8) 0.2773(7) 1.1659(5) 0.060(3) Uani 1 1 d . . . . .
H6H H 0.3083 0.2284 1.1677 0.072 Uiso 1 1 calc R U . . .
C6 C -0.1421(12) -0.1420(13) 0.380(2) 0.021(7) Uiso 0.5 1 d D . P A 1
H6 H -0.1918 -0.1027 0.3850 0.025 Uiso 0.5 1 calc R U P A 1
O7 O 0.4906(5) 0.0715(5) 0.2929(5) 0.0251(16) Uani 1 1 d . . . . .
C7 C -0.1626(12) -0.2365(13) 0.3558(17) 0.012(7) Uiso 0.5 1 d D . P A 1
O8 O 0.4889(6) 0.2170(6) 0.3124(5) 0.0373(19) Uani 1 1 d . . . . .
C8 C -0.0917(13) -0.2972(12) 0.3373(17) 0.041(6) Uiso 0.5 1 d D . P A 1
H8 H -0.1069 -0.3629 0.3152 0.050 Uiso 0.5 1 calc R U P A 1
O9 O 0.7897(5) 0.0324(7) -0.1622(5) 0.042(2) Uani 1 1 d . . . . .
H9 H 0.7590 0.0298 -0.2097 0.051 Uiso 1 1 calc R U . . .
C9 C 0.0009(12) -0.2611(13) 0.3514(16) 0.047(6) Uiso 0.5 1 d D . P A 1
H9A H 0.0505 -0.3012 0.3435 0.057 Uiso 0.5 1 calc R U P A 1
O10 O 0.3413(4) 0.1979(5) 0.4309(4) 0.0217(15) Uani 1 1 d . . . . .
C10 C 0.4512(6) 0.1274(7) 0.6430(6) 0.018(2) Uani 1 1 d . . . . .
O11 O 0.2963(5) 0.2849(5) 0.3642(5) 0.0334(19) Uani 1 1 d . . . . .
C11 C 0.4504(7) 0.1456(8) 0.7435(7) 0.028(3) Uani 1 1 d . . . . .
H11A H 0.5144 0.1719 0.7760 0.034 Uiso 1 1 calc R U . . .
H11B H 0.4364 0.0849 0.7448 0.034 Uiso 1 1 calc R U . . .
O12 O -0.2834(5) 0.1853(5) 0.3728(6) 0.0346(19) Uani 1 1 d . . . . .
H12 H -0.3082 0.2363 0.3880 0.041 Uiso 1 1 calc R U . . .
C12 C 0.3782(9) 0.2136(10) 0.7969(8) 0.047(3) Uani 1 1 d . . . . .
H12A H 0.3943 0.2752 0.7980 0.056 Uiso 1 1 calc R U . . .
H12B H 0.3149 0.1888 0.7623 0.056 Uiso 1 1 calc R U . . .
O13 O 0.5242(4) 0.2515(5) 0.5227(4) 0.0217(16) Uani 1 1 d . . . . .
C13 C 0.3727(8) 0.2292(11) 0.8962(8) 0.043(3) Uani 1 1 d . . . . .
O14 O 0.5491(4) 0.4037(5) 0.6122(4) 0.0229(16) Uani 1 1 d . . . . .
C14 C 0.3924(9) 0.3168(12) 0.9703(9) 0.054(4) Uani 1 1 d . . . . .
H14 H 0.4161 0.3682 0.9608 0.065 Uiso 1 1 calc R U . . .
O15 O 0.8835(6) 0.3144(7) 1.0105(6) 0.051(2) Uani 1 1 d . . . . .
H15H H 0.9375 0.3069 0.9911 0.061 Uiso 1 1 calc R U . . .
C15 C 0.3777(10) 0.3296(11) 1.0587(9) 0.056(4) Uani 1 1 d . . . . .
H15 H 0.3892 0.3912 1.1094 0.068 Uiso 1 1 calc R U . . .
O16 O 0.6401(5) 0.3464(5) 0.4332(5) 0.0304(18) Uani 1 1 d . . . . .
C16 C 0.3468(8) 0.2564(10) 1.0768(7) 0.043(3) Uani 1 1 d . . . . .
O17 O 0.5927(4) 0.4873(5) 0.4855(5) 0.0221(16) Uani 1 1 d . . . . .
C17 C 0.3288(9) 0.1648(10) 1.0012(8) 0.047(3) Uani 1 1 d . . . . .
H17 H 0.3090 0.1121 1.0105 0.057 Uiso 1 1 calc R U . . .
O18 O 1.1404(6) 0.6072(8) 0.8047(6) 0.066(3) Uani 1 1 d . . . . .
H18H H 1.1339 0.6333 0.8623 0.079 Uiso 1 1 calc R U . . .
C18 C 0.3417(9) 0.1553(10) 0.9106(7) 0.049(4) Uani 1 1 d . . . . .
H18 H 0.3282 0.0951 0.8581 0.058 Uiso 1 1 calc R U . . .
C19 C 0.5065(6) 0.1333(7) 0.2667(6) 0.018(2) Uani 1 1 d . . . . .
C20 C 0.5526(8) 0.1054(8) 0.1770(7) 0.030(3) Uani 1 1 d . . . . .
H20A H 0.5060 0.0648 0.1237 0.036 Uiso 1 1 calc R U . . .
H20B H 0.6060 0.0677 0.1766 0.036 Uiso 1 1 calc R U . . .
C21 C 0.5892(8) 0.1890(8) 0.1631(7) 0.031(3) Uani 1 1 d . . . . .
H21A H 0.5354 0.2233 0.1563 0.037 Uiso 1 1 calc R U . . .
H21B H 0.6318 0.2330 0.2184 0.037 Uiso 1 1 calc R U . . .
C22 C 0.6419(7) 0.1548(8) 0.0770(7) 0.028(3) Uani 1 1 d . . . . .
C23 C 0.5961(7) 0.1275(8) -0.0116(7) 0.028(3) Uani 1 1 d . . . . .
H23 H 0.5310 0.1369 -0.0177 0.034 Uiso 1 1 calc R U . . .
C24 C 0.6453(7) 0.0863(8) -0.0922(7) 0.026(2) Uani 1 1 d . . . . .
H24 H 0.6127 0.0674 -0.1520 0.031 Uiso 1 1 calc R U . . .
C25 C 0.7374(8) 0.0733(9) -0.0856(7) 0.031(3) Uani 1 1 d . . . . .
C26 C 0.7891(8) 0.1024(10) 0.0022(8) 0.043(3) Uani 1 1 d . . . . .
H26 H 0.8549 0.0951 0.0068 0.052 Uiso 1 1 calc R U . . .
C27 C 0.7404(8) 0.1417(10) 0.0806(8) 0.044(3) Uani 1 1 d . . . . .
H27 H 0.7742 0.1612 0.1400 0.053 Uiso 1 1 calc R U . . .
C28 C 0.2780(7) 0.2249(8) 0.3915(7) 0.028(3) Uani 1 1 d . . . . .
C33 C -0.1309(10) 0.1671(11) 0.4323(12) 0.030(4) Uani 0.7 1 d . U P C 1
H33 H -0.1609 0.1344 0.4616 0.036 Uiso 0.7 1 calc R U P C 1
C32 C -0.0318(13) 0.1858(14) 0.4427(14) 0.050(5) Uani 0.7 1 d . U P C 1
H32 H 0.0072 0.1617 0.4755 0.060 Uiso 0.7 1 calc R U P C 1
C37 C 0.5610(7) 0.3222(8) 0.5986(7) 0.025(2) Uani 1 1 d . . . . .
C38 C 0.6234(7) 0.3049(8) 0.6668(6) 0.024(2) Uani 1 1 d . . . . .
H38A H 0.6868 0.2925 0.6438 0.028 Uiso 1 1 calc R U . . .
H38B H 0.5968 0.2476 0.6693 0.028 Uiso 1 1 calc R U . . .
C39 C 0.6342(8) 0.3866(8) 0.7654(7) 0.034(3) Uani 1 1 d . . . . .
H39A H 0.6589 0.4445 0.7631 0.041 Uiso 1 1 calc R U . . .
H39B H 0.5713 0.3974 0.7899 0.041 Uiso 1 1 calc R U . . .
C40 C 0.6998(7) 0.3680(8) 0.8304(6) 0.027(2) Uani 1 1 d . . . . .
C41 C 0.6682(8) 0.3411(9) 0.8939(7) 0.038(3) Uani 1 1 d . . . . .
H41 H 0.6019 0.3343 0.8971 0.045 Uiso 1 1 calc R U . . .
C42 C 0.7282(8) 0.3232(9) 0.9541(8) 0.041(3) Uani 1 1 d . . . . .
H42 H 0.7029 0.3058 0.9980 0.049 Uiso 1 1 calc R U . . .
C43 C 0.8230(8) 0.3307(9) 0.9500(7) 0.035(3) Uani 1 1 d . . . . .
C44 C 0.8597(8) 0.3581(9) 0.8863(7) 0.040(3) Uani 1 1 d . . . . .
H44 H 0.9261 0.3631 0.8824 0.048 Uiso 1 1 calc R U . . .
C45 C 0.7965(7) 0.3780(9) 0.8283(8) 0.035(3) Uani 1 1 d . . . . .
H45 H 0.8210 0.3989 0.7866 0.042 Uiso 1 1 calc R U . . .
C46 C 0.6588(7) 0.4334(8) 0.4758(7) 0.024(2) Uani 1 1 d . . . . .
C47 C 0.7572(7) 0.4758(8) 0.5177(8) 0.028(2) Uani 1 1 d . . . . .
H47A H 0.7590 0.5454 0.5453 0.033 Uiso 1 1 calc R U . . .
H47B H 0.8014 0.4539 0.4683 0.033 Uiso 1 1 calc R U . . .
C48 C 0.7879(8) 0.4476(9) 0.5927(8) 0.040(3) Uani 1 1 d . . . . .
H48A H 0.7382 0.4621 0.6366 0.048 Uiso 1 1 calc R U . . .
H48B H 0.7914 0.3785 0.5626 0.048 Uiso 1 1 calc R U . . .
C49 C 0.8795(8) 0.4930(8) 0.6476(7) 0.034(3) Uani 1 1 d . . . . .
C50 C 0.9645(8) 0.4652(8) 0.6106(8) 0.039(3) Uani 1 1 d . . . . .
H50 H 0.9640 0.4175 0.5479 0.046 Uiso 1 1 calc R U . . .
C51 C 1.0507(9) 0.5055(10) 0.6633(9) 0.051(4) Uani 1 1 d . . . . .
H51 H 1.1084 0.4875 0.6357 0.061 Uiso 1 1 calc R U . . .
C52 C 1.0520(9) 0.5708(10) 0.7545(8) 0.046(3) Uani 1 1 d . . . . .
C53 C 0.9702(8) 0.6021(9) 0.7940(8) 0.043(3) Uani 1 1 d . . . . .
H53 H 0.9713 0.6497 0.8568 0.052 Uiso 1 1 calc R U . . .
C54 C 0.8857(8) 0.5625(9) 0.7396(8) 0.041(3) Uani 1 1 d . . . . .
H54 H 0.8285 0.5842 0.7667 0.049 Uiso 1 1 calc R U . . .
O1Z O 0.6219(4) 0.0757(5) 0.4346(5) 0.0265(17) Uani 1 1 d . . . . .
H1Z1 H 0.6507 0.0695 0.3805 0.032 Uiso 1 1 calc R U . . .
H1Z2 H 0.6596 0.0778 0.4864 0.032 Uiso 1 1 calc R U . . .
O2Z O 0.3360(5) 0.3838(5) 0.5741(4) 0.0264(17) Uani 1 1 d . . . . .
H2Z1 H 0.2923 0.3343 0.5690 0.032 Uiso 1 1 calc R U . . .
H2Z2 H 0.3358 0.4452 0.6247 0.032 Uiso 1 1 calc R U . . .
O3Z O 0.4432(7) 0.4008(6) 0.3210(5) 0.053(3) Uani 1 1 d . . . . .
H3Z1 H 0.4538 0.3575 0.2589 0.063 Uiso 1 1 calc R U . . .
H3Z2 H 0.4279 0.4627 0.3347 0.063 Uiso 1 1 calc R U . . .
C104 C 0.0090(10) -0.1274(10) 0.3481(10) 0.007(3) Uiso 0.5 1 d D . P A 2
C109 C 0.0012(12) -0.2264(12) 0.3142(12) 0.022(4) Uiso 0.5 1 d D . P A 2
H109 H 0.0544 -0.2609 0.2913 0.026 Uiso 0.5 1 calc R U P A 2
C102 C 0.1903(14) -0.1192(16) 0.3366(14) 0.017(5) Uiso 0.5 1 d . . P A 2
H10C H 0.1962 -0.1561 0.3720 0.021 Uiso 0.5 1 calc R U P A 2
H10D H 0.1926 -0.1622 0.2694 0.021 Uiso 0.5 1 calc R U P A 2
C3 C 0.1308(18) -0.125(2) 0.4038(18) 0.051(7) Uiso 0.5 1 d . . P A 1
H3A H 0.1377 -0.0731 0.4684 0.061 Uiso 0.5 1 calc R U P A 1
H3B H 0.1703 -0.1750 0.4027 0.061 Uiso 0.5 1 calc R U P A 1
C105 C -0.0715(12) -0.0786(16) 0.3816(14) 0.029(5) Uiso 0.5 1 d D . P A 2
H105 H -0.0684 -0.0129 0.4003 0.035 Uiso 0.5 1 calc R U P A 2
C106 C -0.1562(18) -0.1240(19) 0.388(2) 0.039(9) Uiso 0.5 1 d D . P A 2
H106 H -0.2063 -0.0885 0.4193 0.047 Uiso 0.5 1 calc R U P A 2
C107 C -0.1647(16) -0.2239(17) 0.348(2) 0.027(9) Uiso 0.5 1 d D . P A 2
C108 C -0.0851(11) -0.2741(14) 0.3140(12) 0.017(4) Uiso 0.5 1 d D . P A 2
H108 H -0.0896 -0.3406 0.2910 0.020 Uiso 0.5 1 calc R U P A 2
C31 C 0.0086(10) 0.2410(10) 0.4037(11) 0.027(4) Uani 0.7 1 d . U P C 1
C30 C 0.1133(10) 0.2703(12) 0.4281(14) 0.040(4) Uani 0.7 1 d . U P C 1
H30A H 0.1267 0.3012 0.4970 0.048 Uiso 0.7 1 calc R U P C 1
H30B H 0.1306 0.3174 0.4062 0.048 Uiso 0.7 1 calc R U P C 1
C36 C -0.0506(8) 0.2762(8) 0.3508(8) 0.049(3) Uani 1 1 d D . . . .
H36 H -0.0239 0.3075 0.3185 0.058 Uiso 1 1 calc R U . C 1
C35 C -0.1462(7) 0.2618(7) 0.3504(7) 0.030(3) Uani 1 1 d D . . . .
H35 H -0.1857 0.2982 0.3323 0.037 Uiso 1 1 calc R U . . .
C34 C -0.1871(7) 0.2004(8) 0.3735(8) 0.033(3) Uani 1 1 d D U . . .
C29 C 0.1752(8) 0.1889(10) 0.3858(11) 0.065(13) Uani 0.7 1 d . . P C 1
H29A H 0.1517 0.1481 0.3196 0.078 Uiso 0.7 1 calc R U P C 1
H29B H 0.1713 0.1504 0.4196 0.078 Uiso 0.7 1 calc R U P C 1
C233 C -0.1291(15) 0.1344(19) 0.374(3) 0.050(7) Uiso 0.3 1 d D . P C 2
H233 H -0.1564 0.0751 0.3650 0.060 Uiso 0.3 1 calc R U P C 2
C230 C 0.1183(13) 0.245(2) 0.380(3) 0.039(11) Uiso 0.3 1 d D . P C 2
H23A H 0.1378 0.2601 0.3297 0.047 Uiso 0.3 1 calc R U P C 2
H23B H 0.1281 0.3039 0.4390 0.047 Uiso 0.3 1 calc R U P C 2
C232 C -0.0309(13) 0.152(2) 0.386(3) 0.050(7) Uiso 0.3 1 d D . P C 2
H232 H 0.0072 0.1216 0.4130 0.060 Uiso 0.3 1 calc R U P C 2
C231 C 0.0099(13) 0.216(2) 0.360(3) 0.050(7) Uiso 0.3 1 d D . P C 2
C229 C 0.1752(8) 0.1889(10) 0.3858(11) 0.038(18) Uiso 0.3 1 d . . P C 2
H22A H 0.1621 0.1264 0.3306 0.046 Uiso 0.3 1 calc R U P C 2
H22B H 0.1650 0.1810 0.4422 0.046 Uiso 0.3 1 calc R U P C 2
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'
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
O1 Ce1 O5 128.4(2) . .
O2 Ce1 O1 50.1(2) . .
O2 Ce1 O4 69.7(2) . .
O2 Ce1 O5 81.58(18) . .
O4 Ce1 O1 113.5(2) . .
O4 Ce1 O5 49.58(19) . .
O5 Ce1 O1 79.2(2) 2_656 .
O5 Ce1 O2 70.5(2) 2_656 .
O5 Ce1 O4 107.6(2) 2_656 .
O5 Ce1 O5 66.8(2) 2_656 .
O5 Ce1 O13 136.82(19) 2_656 .
O5 Ce1 O1Z 68.7(2) 2_656 .
O7 Ce1 O1 73.4(2) . .
O7 Ce1 O2 122.8(2) . .
O7 Ce1 O4 158.6(2) . .
O7 Ce1 O5 93.4(2) . 2_656
O7 Ce1 O5 142.8(2) . .
O7 Ce1 O10 84.0(2) . .
O7 Ce1 O13 90.6(2) . .
O7 Ce1 O1Z 70.3(2) . .
O10 Ce1 O1 75.3(2) . .
O10 Ce1 O2 89.2(2) . .
O10 Ce1 O4 78.7(2) . .
O10 Ce1 O5 127.5(2) . .
O10 Ce1 O5 154.1(2) . 2_656
O10 Ce1 O13 69.1(2) . .
O10 Ce1 O1Z 133.0(2) . .
O13 Ce1 O1 142.3(2) . .
O13 Ce1 O2 138.5(2) . .
O13 Ce1 O4 71.6(2) . .
O13 Ce1 O5 84.60(19) . .
O13 Ce1 O1Z 72.5(2) . .
O1Z Ce1 O1 129.0(2) . .
O1Z Ce1 O2 137.8(2) . .
O1Z Ce1 O4 113.44(19) . .
O1Z Ce1 O5 73.1(2) . .
C1 O1 Ce1 94.1(5) . .
O1 C1 C2 116.3(12) . .
O1 C1 C102 122.5(11) . .
O2 C1 O1 119.1(8) . .
O2 C1 C2 122.7(13) . .
O2 C1 C102 117.5(12) . .
O8 Ce2 O10 71.5(2) . .
O8 Ce2 O11 76.6(3) . .
O8 Ce2 O13 80.1(2) . .
O8 Ce2 O14 122.9(2) . .
O8 Ce2 O16 68.8(2) . .
O8 Ce2 O17 145.8(2) . 2_666
O8 Ce2 O17 107.4(2) . .
O8 Ce2 O2Z 135.0(2) . .
O8 Ce2 O3Z 74.8(3) . .
O11 Ce2 O10 49.2(2) . .
O11 Ce2 O13 112.5(2) . .
O11 Ce2 O14 141.4(2) . .
O11 Ce2 O16 144.2(2) . .
O11 Ce2 O17 142.5(2) . .
O11 Ce2 O2Z 72.6(2) . .
O11 Ce2 O3Z 74.3(3) . .
O13 Ce2 O10 63.38(18) . .
O13 Ce2 O14 50.1(2) . .
O13 Ce2 O16 70.7(2) . .
O13 Ce2 O17 104.82(19) . .
O13 Ce2 O2Z 82.3(2) . .
O14 Ce2 O10 101.80(19) . .
O14 Ce2 O16 69.6(2) . .
O14 Ce2 O17 68.6(2) . .
O16 Ce2 O10 122.9(2) . .
O16 Ce2 O17 48.2(2) . .
O17 Ce2 O10 123.8(2) 2_666 .
O17 Ce2 O10 168.19(18) . .
O17 Ce2 O11 91.5(2) 2_666 .
O17 Ce2 O13 133.6(2) 2_666 .
O17 Ce2 O14 86.2(2) 2_666 .
O17 Ce2 O16 112.1(2) 2_666 .
O17 Ce2 O17 63.9(2) 2_666 .
O17 Ce2 O2Z 67.3(2) 2_666 .
O17 Ce2 O3Z 71.1(3) 2_666 .
O2Z Ce2 O10 63.6(2) . .
O2Z Ce2 O14 71.0(2) . .
O2Z Ce2 O16 140.5(2) . .
O2Z Ce2 O17 117.1(2) . .
O3Z Ce2 O10 118.9(2) . .
O3Z Ce2 O13 151.7(3) . .
O3Z Ce2 O14 139.3(2) . .
O3Z Ce2 O16 87.8(3) . .
O3Z Ce2 O17 71.1(2) . .
O3Z Ce2 O2Z 125.1(3) . .
C1 O2 Ce1 96.6(6) . .
C1 C2 H2A 109.4 . .
C1 C2 H2B 109.4 . .
C1 C2 C3 111.2(19) . .
H2A C2 H2B 108.0 . .
C3 C2 H2A 109.4 . .
C3 C2 H2B 109.4 . .
C7 O3 H3 109.5 . .
H10A C103 H10B 107.1 . .
C104 C103 H10A 107.6 . .
C104 C103 H10B 107.6 . .
C104 C103 C102 118.8(18) . .
C102 C103 H10A 107.6 . .
C102 C103 H10B 107.6 . .
C10 O4 Ce1 95.9(6) . .
C5 C4 C3 119.0(17) . .
C9 C4 C5 121.2(13) . .
C9 C4 C3 118.7(17) . .
Ce1 O5 Ce1 113.2(2) 2_656 .
C10 O5 Ce1 94.0(5) . .
C10 O5 Ce1 132.7(6) . 2_656
C4 C5 H5 120.8 . .
C4 C5 C6 118.4(13) . .
C6 C5 H5 120.8 . .
C16 O6 H6H 109.5 . .
C5 C6 H6 120.3 . .
C7 C6 C5 119.5(13) . .
C7 C6 H6 120.3 . .
C19 O7 Ce1 130.2(7) . .
O3 C7 C6 123.1(15) . .
O3 C7 C8 115.8(15) . .
C8 C7 C6 121.1(13) . .
C19 O8 Ce2 154.5(7) . .
C7 C8 H8 120.5 . .
C9 C8 C7 119.0(13) . .
C9 C8 H8 120.5 . .
C25 O9 H9 109.5 . .
C4 C9 H9A 119.9 . .
C8 C9 C4 120.3(13) . .
C8 C9 H9A 119.8 . .
Ce1 O10 Ce2 106.4(2) . .
C28 O10 Ce1 154.8(7) . .
C28 O10 Ce2 86.8(6) . .
O4 C10 C11 120.2(9) . .
O5 C10 O4 120.4(8) . .
O5 C10 C11 119.4(8) . .
C28 O11 Ce2 99.9(6) . .
C10 C11 H11A 108.8 . .
C10 C11 H11B 108.8 . .
C10 C11 C12 113.6(9) . .
H11A C11 H11B 107.7 . .
C12 C11 H11A 108.8 . .
C12 C11 H11B 108.8 . .
C34 O12 H12 109.5 . .
C11 C12 H12A 108.6 . .
C11 C12 H12B 108.6 . .
H12A C12 H12B 107.6 . .
C13 C12 C11 114.6(9) . .
C13 C12 H12A 108.6 . .
C13 C12 H12B 108.6 . .
Ce1 O13 Ce2 109.9(2) . .
C37 O13 Ce1 149.6(6) . .
C37 O13 Ce2 95.4(5) . .
C14 C13 C12 121.2(13) . .
C18 C13 C12 118.5(12) . .
C18 C13 C14 120.1(12) . .
C37 O14 Ce2 94.4(6) . .
C13 C14 H14 120.4 . .
C13 C14 C15 119.3(15) . .
C15 C14 H14 120.4 . .
C43 O15 H15H 109.5 . .
C14 C15 H15 118.7 . .
C14 C15 C16 122.7(14) . .
C16 C15 H15 118.7 . .
C46 O16 Ce2 95.5(6) . .
O6 C16 C15 117.9(11) . .
O6 C16 C17 123.3(13) . .
C15 C16 C17 118.7(11) . .
Ce2 O17 Ce2 116.1(2) 2_666 .
C46 O17 Ce2 93.5(6) . .
C46 O17 Ce2 148.0(6) . 2_666
C16 C17 H17 121.6 . .
C16 C17 C18 116.8(13) . .
C18 C17 H17 121.6 . .
C52 O18 H18H 109.5 . .
C13 C18 C17 122.4(12) . .
C13 C18 H18 118.8 . .
C17 C18 H18 118.8 . .
O7 C19 C20 118.0(9) . .
O8 C19 O7 123.3(9) . .
O8 C19 C20 118.7(9) . .
C19 C20 H20A 108.9 . .
C19 C20 H20B 108.9 . .
C19 C20 C21 113.6(9) . .
H20A C20 H20B 107.7 . .
C21 C20 H20A 108.9 . .
C21 C20 H20B 108.9 . .
C20 C21 H21A 109.7 . .
C20 C21 H21B 109.7 . .
H21A C21 H21B 108.2 . .
C22 C21 C20 109.6(9) . .
C22 C21 H21A 109.7 . .
C22 C21 H21B 109.7 . .
C23 C22 C21 121.9(9) . .
C23 C22 C27 116.2(10) . .
C27 C22 C21 121.7(9) . .
C22 C23 H23 119.6 . .
C22 C23 C24 120.7(10) . .
C24 C23 H23 119.6 . .
C23 C24 H24 119.6 . .
C25 C24 C23 120.9(9) . .
C25 C24 H24 119.6 . .
O9 C25 C26 114.9(9) . .
C24 C25 O9 123.7(9) . .
C24 C25 C26 121.4(10) . .
C25 C26 H26 121.3 . .
C27 C26 C25 117.4(10) . .
C27 C26 H26 121.3 . .
C22 C27 H27 118.4 . .
C26 C27 C22 123.3(10) . .
C26 C27 H27 118.4 . .
O10 C28 C29 118.4(10) . .
O10 C28 C229 118.4(10) . .
O11 C28 O10 122.2(10) . .
O11 C28 C29 119.2(10) . .
O11 C28 C229 119.2(10) . .
C32 C33 H33 121.2 . .
C32 C33 C34 117.7(15) . .
C34 C33 H33 121.2 . .
C33 C32 H32 120.6 . .
C33 C32 C31 118.8(17) . .
C31 C32 H32 120.6 . .
O13 C37 C38 119.3(9) . .
O14 C37 O13 120.0(8) . .
O14 C37 C38 120.6(9) . .
C37 C38 H38A 108.8 . .
C37 C38 H38B 108.8 . .
C37 C38 C39 113.8(9) . .
H38A C38 H38B 107.7 . .
C39 C38 H38A 108.8 . .
C39 C38 H38B 108.8 . .
C38 C39 H39A 109.2 . .
C38 C39 H39B 109.2 . .
H39A C39 H39B 107.9 . .
C40 C39 C38 112.1(9) . .
C40 C39 H39A 109.2 . .
C40 C39 H39B 109.2 . .
C41 C40 C39 122.7(10) . .
C41 C40 C45 116.9(9) . .
C45 C40 C39 120.4(10) . .
C40 C41 H41 118.4 . .
C40 C41 C42 123.3(10) . .
C42 C41 H41 118.4 . .
C41 C42 H42 120.2 . .
C43 C42 C41 119.5(10) . .
C43 C42 H42 120.2 . .
O15 C43 C44 120.0(10) . .
C42 C43 O15 120.0(10) . .
C42 C43 C44 119.9(10) . .
C43 C44 H44 120.7 . .
C43 C44 C45 118.6(10) . .
C45 C44 H44 120.7 . .
C40 C45 C44 121.7(11) . .
C40 C45 H45 119.1 . .
C44 C45 H45 119.1 . .
O16 C46 O17 119.4(9) . .
O16 C46 C47 121.2(10) . .
O17 C46 C47 119.4(10) . .
C46 C47 H47A 109.6 . .
C46 C47 H47B 109.6 . .
C46 C47 C48 110.3(9) . .
H47A C47 H47B 108.1 . .
C48 C47 H47A 109.6 . .
C48 C47 H47B 109.6 . .
C47 C48 H48A 108.2 . .
C47 C48 H48B 108.2 . .
H48A C48 H48B 107.4 . .
C49 C48 C47 116.2(9) . .
C49 C48 H48A 108.2 . .
C49 C48 H48B 108.2 . .
C50 C49 C48 121.3(11) . .
C50 C49 C54 116.1(10) . .
C54 C49 C48 122.6(12) . .
C49 C50 H50 119.3 . .
C49 C50 C51 121.4(11) . .
C51 C50 H50 119.3 . .
C50 C51 H51 120.1 . .
C52 C51 C50 119.8(13) . .
C52 C51 H51 120.1 . .
C51 C52 O18 117.4(12) . .
C51 C52 C53 121.1(11) . .
C53 C52 O18 121.5(11) . .
C52 C53 H53 121.1 . .
C52 C53 C54 117.9(11) . .
C54 C53 H53 121.1 . .
C49 C54 H54 118.2 . .
C53 C54 C49 123.7(12) . .
C53 C54 H54 118.2 . .
Ce1 O1Z H1Z1 120.0 . .
Ce1 O1Z H1Z2 120.0 . .
H1Z1 O1Z H1Z2 120.0 . .
Ce2 O2Z H2Z1 120.0 . .
Ce2 O2Z H2Z2 120.0 . .
H2Z1 O2Z H2Z2 120.0 . .
Ce2 O3Z H3Z1 120.0 . .
Ce2 O3Z H3Z2 120.0 . .
H3Z1 O3Z H3Z2 120.0 . .
C109 C104 C103 123.9(15) . .
C105 C104 C103 117.9(16) . .
C105 C104 C109 118.1(16) . .
C104 C109 H109 119.8 . .
C108 C109 C104 120.4(17) . .
C108 C109 H109 119.8 . .
C1 C102 C103 106.1(17) . .
C1 C102 H10C 110.5 . .
C1 C102 H10D 110.5 . .
C103 C102 H10C 110.5 . .
C103 C102 H10D 110.5 . .
H10C C102 H10D 108.7 . .
C2 C3 C4 113(2) . .
C2 C3 H3A 109.0 . .
C2 C3 H3B 109.0 . .
C4 C3 H3A 109.0 . .
C4 C3 H3B 109.0 . .
H3A C3 H3B 107.8 . .
C104 C105 H105 118.8 . .
C104 C105 C106 122(2) . .
C106 C105 H105 118.8 . .
C105 C106 H106 120.9 . .
C105 C106 C107 118(3) . .
C107 C106 H106 120.9 . .
O3 C107 C106 121.6(18) . .
O3 C107 C108 118.5(19) . .
C108 C107 C106 120(2) . .
C109 C108 C107 121(2) . .
C109 C108 H108 119.7 . .
C107 C108 H108 119.7 . .
C32 C31 C30 116.8(16) . .
C32 C31 C36 121.1(13) . .
C36 C31 C30 121.9(15) . .
C31 C30 H30A 108.8 . .
C31 C30 H30B 108.8 . .
C31 C30 C29 113.7(13) . .
H30A C30 H30B 107.7 . .
C29 C30 H30A 108.8 . .
C29 C30 H30B 108.8 . .
C31 C36 H36 121.8 . .
C35 C36 C31 116.4(11) . .
C35 C36 H36 121.8 . .
C35 C36 C231 121.5(12) . .
C36 C35 H35 118.0 . .
C34 C35 C36 123.9(10) . .
C34 C35 H35 118.0 . .
O12 C34 C33 113.6(10) . .
C35 C34 O12 124.2(10) . .
C35 C34 C33 119.2(10) . .
C35 C34 C233 113.7(13) . .
C233 C34 O12 119.9(13) . .
C28 C29 H29A 109.4 . .
C28 C29 H29B 109.4 . .
C30 C29 C28 111.0(11) . .
C30 C29 H29A 109.4 . .
C30 C29 H29B 109.4 . .
H29A C29 H29B 108.0 . .
C34 C233 H233 119.3 . .
C34 C233 C232 121.5(18) . .
C232 C233 H233 119.3 . .
H23A C230 H23B 106.8 . .
C231 C230 H23A 107.2 . .
C231 C230 H23B 107.2 . .
C229 C230 H23A 107.2 . .
C229 C230 H23B 107.2 . .
C229 C230 C231 120(2) . .
C233 C232 H232 120.7 . .
C231 C232 C233 118.5(15) . .
C231 C232 H232 120.7 . .
C36 C231 C230 119.7(14) . .
C36 C231 C232 114.7(14) . .
C232 C231 C230 120.7(14) . .
C28 C229 H22A 109.3 . .
C28 C229 H22B 109.3 . .
C230 C229 C28 111.8(15) . .
C230 C229 H22A 109.3 . .
C230 C229 H22B 109.3 . .
H22A C229 H22B 107.9 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ce1 O1 2.621(6) .
Ce1 O2 2.572(6) .
Ce1 O4 2.609(6) .
Ce1 O5 2.501(6) 2_656
Ce1 O5 2.650(6) .
Ce1 O7 2.405(6) .
Ce1 O10 2.425(6) .
Ce1 O13 2.510(6) .
Ce1 O1Z 2.517(7) .
O1 C1 1.281(12) .
C1 O2 1.273(11) .
C1 C2 1.51(3) .
C1 C102 1.48(2) .
Ce2 O8 2.371(8) .
Ce2 O10 2.757(7) .
Ce2 O11 2.494(7) .
Ce2 O13 2.563(6) .
Ce2 O14 2.610(5) .
Ce2 O16 2.646(7) .
Ce2 O17 2.671(6) .
Ce2 O17 2.459(7) 2_666
Ce2 O2Z 2.598(7) .
Ce2 O3Z 2.529(7) .
C2 H2A 0.9900 .
C2 H2B 0.9900 .
C2 C3 1.54(4) .
O3 H3 0.8400 .
O3 C7 1.303(17) .
O3 C107 1.40(3) .
C103 H10A 0.9900 .
C103 H10B 0.9900 .
C103 C104 1.48(3) .
C103 C102 1.53(3) .
O4 C10 1.273(11) .
C4 C5 1.389(16) .
C4 C9 1.377(16) .
C4 C3 1.60(3) .
O5 Ce1 2.501(6) 2_656
O5 C10 1.269(11) .
C5 H5 0.9500 .
C5 C6 1.392(15) .
O6 H6H 0.8400 .
O6 C16 1.355(13) .
C6 H6 0.9500 .
C6 C7 1.388(16) .
O7 C19 1.253(12) .
C7 C8 1.383(15) .
O8 C19 1.247(12) .
C8 H8 0.9500 .
C8 C9 1.373(15) .
O9 H9 0.8400 .
O9 C25 1.389(13) .
C9 H9A 0.9500 .
O10 C28 1.271(11) .
C10 C11 1.511(13) .
O11 C28 1.243(13) .
C11 H11A 0.9900 .
C11 H11B 0.9900 .
C11 C12 1.530(15) .
O12 H12 0.8400 .
O12 C34 1.375(11) .
C12 H12A 0.9900 .
C12 H12B 0.9900 .
C12 C13 1.511(15) .
O13 C37 1.288(12) .
C13 C14 1.366(19) .
C13 C18 1.359(19) .
O14 C37 1.239(12) .
C14 H14 0.9500 .
C14 C15 1.375(17) .
O15 H15H 0.8400 .
O15 C43 1.382(12) .
C15 H15 0.9500 .
C15 C16 1.384(19) .
O16 C46 1.243(13) .
C16 C17 1.414(17) .
O17 Ce2 2.459(7) 2_666
O17 C46 1.273(12) .
C17 H17 0.9500 .
C17 C18 1.421(16) .
O18 H18H 0.8400 .
O18 C52 1.395(14) .
C18 H18 0.9500 .
C19 C20 1.507(13) .
C20 H20A 0.9900 .
C20 H20B 0.9900 .
C20 C21 1.521(14) .
C21 H21A 0.9900 .
C21 H21B 0.9900 .
C21 C22 1.504(15) .
C22 C23 1.397(13) .
C22 C27 1.426(15) .
C23 H23 0.9500 .
C23 C24 1.409(14) .
C24 H24 0.9500 .
C24 C25 1.340(15) .
C25 C26 1.414(14) .
C26 H26 0.9500 .
C26 C27 1.378(16) .
C27 H27 0.9500 .
C28 C29 1.524(16) .
C28 C229 1.524(16) .
C33 H33 0.9500 .
C33 C32 1.41(2) .
C33 C34 1.490(18) .
C32 H32 0.9500 .
C32 C31 1.41(2) .
C37 C38 1.500(12) .
C38 H38A 0.9900 .
C38 H38B 0.9900 .
C38 C39 1.524(14) .
C39 H39A 0.9900 .
C39 H39B 0.9900 .
C39 C40 1.498(13) .
C40 C41 1.365(14) .
C40 C45 1.379(14) .
C41 H41 0.9500 .
C41 C42 1.386(14) .
C42 H42 0.9500 .
C42 C43 1.354(16) .
C43 C44 1.400(16) .
C44 H44 0.9500 .
C44 C45 1.405(14) .
C45 H45 0.9500 .
C46 C47 1.499(13) .
C47 H47A 0.9900 .
C47 H47B 0.9900 .
C47 C48 1.516(14) .
C48 H48A 0.9900 .
C48 H48B 0.9900 .
C48 C49 1.479(14) .
C49 C50 1.382(17) .
C49 C54 1.386(16) .
C50 H50 0.9500 .
C50 C51 1.391(16) .
C51 H51 0.9500 .
C51 C52 1.363(17) .
C52 C53 1.365(17) .
C53 H53 0.9500 .
C53 C54 1.380(15) .
C54 H54 0.9500 .
O1Z H1Z1 0.9500 .
O1Z H1Z2 0.9500 .
O2Z H2Z1 0.9500 .
O2Z H2Z2 0.9500 .
O3Z H3Z1 0.9500 .
O3Z H3Z2 0.9500 .
C104 C109 1.415(16) .
C104 C105 1.408(17) .
C109 H109 0.9500 .
C109 C108 1.409(16) .
C102 H10C 0.9900 .
C102 H10D 0.9900 .
C3 H3A 0.9900 .
C3 H3B 0.9900 .
C105 H105 0.9500 .
C105 C106 1.408(18) .
C106 H106 0.9500 .
C106 C107 1.419(18) .
C107 C108 1.410(17) .
C108 H108 0.9500 .
C31 C30 1.51(2) .
C31 C36 1.464(19) .
C30 H30A 0.9900 .
C30 H30B 0.9900 .
C30 C29 1.52(2) .
C36 H36 0.9500 .
C36 C35 1.365(14) .
C36 C231 1.371(13) .
C35 H35 0.9500 .
C35 C34 1.317(15) .
C34 C233 1.371(18) .
C29 H29A 0.9900 .
C29 H29B 0.9900 .
C233 H233 0.9500 .
C233 C232 1.393(17) .
C230 H23A 0.9900 .
C230 H23B 0.9900 .
C230 C231 1.56(2) .
C230 C229 1.26(3) .
C232 H232 0.9500 .
C232 C231 1.384(13) .
C229 H22A 0.9900 .
C229 H22B 0.9900 .
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
Ce1 O1 C1 O2 1.8(11) .
Ce1 O1 C1 C2 166.6(16) .
Ce1 O1 C1 C102 -167.6(14) .
Ce1 O4 C10 O5 4.6(9) .
Ce1 O4 C10 C11 -177.6(8) .
Ce1 O5 C10 O4 -131.5(7) 2_656
Ce1 O5 C10 O4 -4.5(8) .
Ce1 O5 C10 C11 50.7(11) 2_656
Ce1 O5 C10 C11 177.7(8) .
Ce1 O7 C19 O8 -10.2(13) .
Ce1 O7 C19 C20 167.6(6) .
Ce1 O10 C28 O11 -109.4(16) .
Ce1 O10 C28 C29 76.4(19) .
Ce1 O10 C28 C229 76.4(19) .
Ce1 O13 C37 O14 -143.4(9) .
Ce1 O13 C37 C38 40.6(17) .
O1 C1 O2 Ce1 -1.8(11) .
O1 C1 C2 C3 172.6(19) .
O1 C1 C102 C103 -98.8(16) .
C1 C2 C3 C4 175.3(19) .
Ce2 O8 C19 O7 19(2) .
Ce2 O8 C19 C20 -159.2(12) .
Ce2 O10 C28 O11 13.6(10) .
Ce2 O10 C28 C29 -160.6(10) .
Ce2 O10 C28 C229 -160.6(10) .
Ce2 O11 C28 O10 -15.3(11) .
Ce2 O11 C28 C29 158.9(10) .
Ce2 O11 C28 C229 158.9(10) .
Ce2 O13 C37 O14 3.4(10) .
Ce2 O13 C37 C38 -172.6(8) .
Ce2 O14 C37 O13 -3.4(10) .
Ce2 O14 C37 C38 172.6(8) .
Ce2 O16 C46 O17 -18.8(10) .
Ce2 O16 C46 C47 159.7(8) .
Ce2 O17 C46 O16 177.4(7) 2_666
Ce2 O17 C46 O16 18.6(10) .
Ce2 O17 C46 C47 -1.2(18) 2_666
Ce2 O17 C46 C47 -160.0(8) .
O2 C1 C2 C3 -23(3) .
O2 C1 C102 C103 91.7(17) .
C2 C1 O2 Ce1 -165.7(17) .
O3 C7 C8 C9 -175(2) .
O3 C107 C108 C109 -178.7(18) .
C103 C104 C109 C108 178.2(16) .
C103 C104 C105 C106 -174(2) .
O4 C10 C11 C12 -0.3(14) .
C4 C5 C6 C7 7(4) .
O5 C10 C11 C12 177.5(9) .
C5 C4 C9 C8 5(4) .
C5 C4 C3 C2 -74(3) .
C5 C6 C7 O3 173(2) .
C5 C6 C7 C8 -7(4) .
O6 C16 C17 C18 174.7(12) .
C6 C7 C8 C9 6(4) .
O7 C19 C20 C21 -166.7(9) .
C7 C8 C9 C4 -5(4) .
O8 C19 C20 C21 11.2(13) .
O9 C25 C26 C27 -178.7(11) .
C9 C4 C5 C6 -6(4) .
C9 C4 C3 C2 117(3) .
O10 C28 C29 C30 124.9(14) .
O10 C28 C229 C230 155(2) .
C10 C11 C12 C13 177.2(11) .
O11 C28 C29 C30 -49.5(18) .
O11 C28 C229 C230 -20(3) .
C11 C12 C13 C14 119.0(14) .
C11 C12 C13 C18 -65.2(16) .
O12 C34 C233 C232 -172(3) .
C12 C13 C14 C15 173.7(12) .
C12 C13 C18 C17 -176.1(11) .
O13 C37 C38 C39 -159.8(9) .
C13 C14 C15 C16 2(2) .
O14 C37 C38 C39 24.2(14) .
C14 C13 C18 C17 -0.2(19) .
C14 C15 C16 O6 -177.1(13) .
C14 C15 C16 C17 -1(2) .
O15 C43 C44 C45 -177.4(11) .
C15 C16 C17 C18 -1.6(18) .
O16 C46 C47 C48 -62.5(14) .
C16 C17 C18 C13 2.1(18) .
O17 C46 C47 C48 116.0(11) .
O18 C52 C53 C54 -180.0(12) .
C18 C13 C14 C15 -2.0(19) .
C19 C20 C21 C22 174.5(8) .
C20 C21 C22 C23 87.6(13) .
C20 C21 C22 C27 -87.7(13) .
C21 C22 C23 C24 -173.2(10) .
C21 C22 C27 C26 173.8(12) .
C22 C23 C24 C25 -0.8(17) .
C23 C22 C27 C26 -1.7(19) .
C23 C24 C25 O9 179.4(10) .
C23 C24 C25 C26 -1.5(18) .
C24 C25 C26 C27 2.2(19) .
C25 C26 C27 C22 0(2) .
C27 C22 C23 C24 2.3(16) .
C33 C32 C31 C30 171.8(16) .
C33 C32 C31 C36 -2(3) .
C32 C33 C34 O12 -175.4(14) .
C32 C33 C34 C35 -14(2) .
C32 C31 C30 C29 69(2) .
C32 C31 C36 C35 7(2) .
C37 C38 C39 C40 -177.9(9) .
C38 C39 C40 C41 -102.2(13) .
C38 C39 C40 C45 78.0(13) .
C39 C40 C41 C42 179.6(12) .
C39 C40 C45 C44 -177.9(11) .
C40 C41 C42 C43 -1(2) .
C41 C40 C45 C44 2.3(18) .
C41 C42 C43 O15 179.1(12) .
C41 C42 C43 C44 1(2) .
C42 C43 C44 C45 0.5(19) .
C43 C44 C45 C40 -2.3(19) .
C45 C40 C41 C42 -0.6(19) .
C46 C47 C48 C49 -173.4(11) .
C47 C48 C49 C50 -76.0(15) .
C47 C48 C49 C54 106.7(13) .
C48 C49 C50 C51 -177.7(11) .
C48 C49 C54 C53 176.2(12) .
C49 C50 C51 C52 3(2) .
C50 C49 C54 C53 -1.3(17) .
C50 C51 C52 O18 178.4(12) .
C50 C51 C52 C53 -4(2) .
C51 C52 C53 C54 3(2) .
C52 C53 C54 C49 0(2) .
C54 C49 C50 C51 -0.2(17) .
C104 C103 C102 C1 -165.7(15) .
C104 C109 C108 C107 0(3) .
C104 C105 C106 C107 -9(4) .
C109 C104 C105 C106 5(3) .
C102 C1 O2 Ce1 168.1(12) .
C102 C103 C104 C109 -11(3) .
C102 C103 C104 C105 167.5(17) .
C3 C4 C5 C6 -174(2) .
C3 C4 C9 C8 173(2) .
C105 C104 C109 C108 0(2) .
C105 C106 C107 O3 -177(2) .
C105 C106 C107 C108 9(4) .
C106 C107 C108 C109 -5(4) .
C31 C30 C29 C28 165.5(14) .
C31 C36 C35 C34 -17.3(14) .
C30 C31 C36 C35 -166.2(13) .
C36 C31 C30 C29 -118.0(17) .
C36 C35 C34 O12 -179.7(10) .
C36 C35 C34 C33 21.1(14) .
C36 C35 C34 C233 -16.8(19) .
C35 C36 C231 C230 -168(2) .
C35 C36 C231 C232 -12(4) .
C35 C34 C233 C232 25(4) .
C34 C33 C32 C31 5(2) .
C34 C233 C232 C231 -27(5) .
C233 C232 C231 C36 20(5) .
C233 C232 C231 C230 175(3) .
C231 C36 C35 C34 12(2) .
C231 C230 C229 C28 172(3) .
C229 C230 C231 C36 -178(3) .
C229 C230 C231 C232 28(6) .
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 0.000 -0.003 0.000 655 474
