#------------------------------------------------------------------------------
#$Date: 2016-05-06 02:59:09 +0200 (vie 06 de may de 2016) $
#$Revision: 182657 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/46/7224656.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_7224656
loop_
_publ_author_name
'Sun, Jing-Wen'
'Li, Shang-Ju'
'Yan, Peng-Fei'
'Yao, Xu'
'Li, Guang-Ming'
_publ_section_title
;
 In situ recrystallization of lanthanide coordination polymers: from 1D
 ladder chains to 1D linear chains
;
_journal_issue                   17
_journal_name_full               CrystEngComm
_journal_page_first              3079
_journal_paper_doi               10.1039/C6CE00182C
_journal_volume                  18
_journal_year                    2016
_chemical_absolute_configuration rm
_chemical_formula_moiety         'C38 H36 Ce O20, C6 N'
_chemical_formula_sum            'C44 H36 Ce N O20'
_chemical_formula_weight         1038.86
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           18
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2 2ab'
_symmetry_space_group_name_H-M   'P 21 21 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-01-23 deposited with the CCDC.
2016-03-21 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.195(4)
_cell_length_b                   16.765(3)
_cell_length_c                   16.778(3)
_cell_measurement_reflns_used    45810
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.51
_cell_measurement_theta_min      3.03
_cell_volume                     5680.5(18)
_computing_cell_refinement       'RAPID-AUTO (Rigaku 1998 RAPID-AUTO)'
_computing_data_collection       'RAPID-AUTO (Rigaku 1998 RAPID-AUTO)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC, 2002)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       'ω scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0415
_diffrn_reflns_av_unetI/netI     0.0331
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            44683
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.16
_exptl_absorpt_coefficient_mu    0.866
_exptl_absorpt_correction_T_max  0.848
_exptl_absorpt_correction_T_min  0.819
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Higashi, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.215
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2100
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.19
_platon_squeeze_details          ' ?'
_refine_diff_density_max         1.145
_refine_diff_density_min         -0.344
_refine_diff_density_rms         0.076
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.027(15)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     597
_refine_ls_number_reflns         9994
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0360
_refine_ls_R_factor_gt           0.0342
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0592P)²+2.2866P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0972
_refine_ls_wR_factor_ref         0.0985
_reflns_number_gt                9286
_reflns_number_total             10017
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6ce00182c2.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' 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 7224648--7224657.cif.
;
_cod_database_code               7224656
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
C1 C 0.27338(18) 0.7777(2) 0.9194(2) 0.0520(9) Uani 1 1 d .
C2 C 0.2110(2) 0.7940(3) 0.9516(3) 0.0687(12) Uani 1 1 d .
H2 H 0.2054 0.8371 0.9859 0.082 Uiso 1 1 calc R
C3 C 0.1576(2) 0.7459(3) 0.9325(4) 0.0938(18) Uani 1 1 d .
H3 H 0.1161 0.7558 0.9545 0.113 Uiso 1 1 calc R
C4 C 0.1669(3) 0.6829(4) 0.8801(5) 0.101(2) Uani 1 1 d .
H4 H 0.1310 0.6510 0.8662 0.121 Uiso 1 1 calc R
C5 C 0.2271(3) 0.6673(3) 0.8490(4) 0.0883(17) Uani 1 1 d .
H5 H 0.2325 0.6242 0.8147 0.106 Uiso 1 1 calc R
C6 C 0.2809(2) 0.7149(3) 0.8678(3) 0.0685(12) Uani 1 1 d .
H6 H 0.3221 0.7044 0.8455 0.082 Uiso 1 1 calc R
C7 C 0.32787(17) 0.8327(2) 0.9395(2) 0.0466(8) Uani 1 1 d .
C8 C 0.44131(16) 0.86376(19) 0.92430(19) 0.0380(7) Uani 1 1 d .
H8 H 0.4271 0.9192 0.9172 0.046 Uiso 1 1 calc R
C9 C 0.46638(17) 0.8533(2) 1.0101(2) 0.0387(7) Uani 1 1 d .
C10 C 0.60131(19) 0.6678(2) 0.8662(2) 0.0477(8) Uani 1 1 d .
C11 C 0.5725(2) 0.6223(2) 0.9271(3) 0.0608(10) Uani 1 1 d .
H11 H 0.5365 0.6420 0.9556 0.073 Uiso 1 1 calc R
C12 C 0.5982(3) 0.5479(3) 0.9442(3) 0.0749(13) Uani 1 1 d .
H12 H 0.5789 0.5171 0.9841 0.090 Uiso 1 1 calc R
C13 C 0.6506(2) 0.5194(3) 0.9041(3) 0.0746(13) Uani 1 1 d .
H13 H 0.6670 0.4691 0.9165 0.090 Uiso 1 1 calc R
C14 C 0.6807(2) 0.5639(3) 0.8446(3) 0.0724(13) Uani 1 1 d .
H14 H 0.7174 0.5441 0.8175 0.087 Uiso 1 1 calc R
C15 C 0.6556(2) 0.6366(3) 0.8267(3) 0.0621(10) Uani 1 1 d .
H15 H 0.6754 0.6665 0.7866 0.075 Uiso 1 1 calc R
C16 C 0.57786(18) 0.7476(2) 0.8456(2) 0.0444(8) Uani 1 1 d .
C17 C 0.49526(18) 0.84568(19) 0.86437(17) 0.0372(7) Uani 1 1 d .
H17 H 0.5309 0.8847 0.8714 0.045 Uiso 1 1 calc R
C18 C 0.47069(17) 0.8508(2) 0.7784(2) 0.0367(7) Uani 1 1 d .
C19 C 0.2052(2) 0.8880(3) 0.3899(2) 0.0603(10) Uani 1 1 d .
C20 C 0.1797(3) 0.8108(3) 0.3877(3) 0.0771(14) Uani 1 1 d .
H20 H 0.2086 0.7680 0.3826 0.093 Uiso 1 1 calc R
C21 C 0.1134(3) 0.7964(4) 0.3929(4) 0.0953(18) Uani 1 1 d .
H21 H 0.0972 0.7445 0.3925 0.114 Uiso 1 1 calc R
C22 C 0.0731(3) 0.8566(5) 0.3984(4) 0.115(3) Uani 1 1 d .
H22 H 0.0278 0.8467 0.4000 0.138 Uiso 1 1 calc R
C23 C 0.0951(3) 0.9362(4) 0.4022(5) 0.117(3) Uani 1 1 d .
H23 H 0.0653 0.9781 0.4078 0.140 Uiso 1 1 calc R
C24 C 0.1635(2) 0.9503(3) 0.3972(4) 0.0833(15) Uani 1 1 d .
H24 H 0.1799 1.0021 0.3989 0.100 Uiso 1 1 calc R
C25 C 0.2775(2) 0.9000(3) 0.3837(2) 0.0549(10) Uani 1 1 d .
C26 C 0.36215(15) 0.9957(2) 0.37471(17) 0.0395(7) Uani 1 1 d .
H26 H 0.3918 0.9535 0.3937 0.047 Uiso 1 1 calc R
C27 C 0.36925(14) 1.0026(2) 0.28372(17) 0.0399(6) Uani 1 1 d .
C28 C 0.3005(2) 1.2672(2) 0.3846(2) 0.0511(9) Uani 1 1 d .
C29 C 0.2424(3) 1.2469(3) 0.3466(4) 0.0789(15) Uani 1 1 d .
H29 H 0.2356 1.1947 0.3297 0.095 Uiso 1 1 calc R
C30 C 0.1945(3) 1.3036(4) 0.3336(5) 0.104(2) Uani 1 1 d .
H30 H 0.1556 1.2894 0.3077 0.125 Uiso 1 1 calc R
C31 C 0.2030(3) 1.3790(4) 0.3576(4) 0.106(2) Uani 1 1 d .
H31 H 0.1706 1.4168 0.3469 0.127 Uiso 1 1 calc R
C32 C 0.2593(3) 1.4009(3) 0.3980(4) 0.0917(17) Uani 1 1 d .
H32 H 0.2640 1.4525 0.4175 0.110 Uiso 1 1 calc R
C33 C 0.3092(3) 1.3450(2) 0.4092(3) 0.0674(12) Uani 1 1 d .
H33 H 0.3487 1.3602 0.4334 0.081 Uiso 1 1 calc R
C34 C 0.35424(19) 1.2085(2) 0.4008(2) 0.0501(9) Uani 1 1 d .
C35 C 0.37957(16) 1.0728(2) 0.41717(18) 0.0382(7) Uani 1 1 d .
H35 H 0.4242 1.0888 0.4006 0.046 Uiso 1 1 calc R
C36 C 0.37946(17) 1.0629(2) 0.50766(19) 0.0407(7) Uani 1 1 d .
C37 C 0.4527(3) 0.8268(3) 0.5220(3) 0.0696(13) Uani 1 1 d .
H37A H 0.4076 0.8426 0.5123 0.104 Uiso 1 1 d R
H37B H 0.4554 0.7695 0.5236 0.104 Uiso 1 1 d R
H37C H 0.4805 0.8467 0.4801 0.104 Uiso 1 1 d R
C38 C 0.4757(4) 0.8208(4) 0.2656(4) 0.112(3) Uani 1 1 d .
H38A H 0.4451 0.8497 0.2987 0.168 Uiso 1 1 d R
H38B H 0.5187 0.8207 0.2900 0.168 Uiso 1 1 d R
H38C H 0.4606 0.7667 0.2594 0.168 Uiso 1 1 d R
C39 C 0.7585(6) 0.9140(6) 0.9178(6) 0.180(5) Uani 1 1 d D
C40 C 0.6856(6) 0.9256(8) 0.9060(10) 0.222(7) Uani 1 1 d D
C41 C 0.7854(8) 0.9719(9) 0.7772(9) 0.217(5) Uani 1 1 d DU
C42 C 0.8150(8) 1.0484(8) 0.8112(9) 0.213(5) Uani 1 1 d DU
C43 C 0.7801(6) 0.8214(8) 0.7983(8) 0.191(5) Uani 1 1 d .
C44 C 0.8097(5) 0.7527(8) 0.8322(8) 0.187(5) Uani 1 1 d .
Ce1 Ce 0.5000 1.0000 0.642540(12) 0.03362(8) Uani 1 2 d S
Ce2 Ce 0.5000 1.0000 0.147428(12) 0.03345(8) Uani 1 2 d S
N1 N 0.7963(4) 0.9006(5) 0.8397(6) 0.163(3) Uani 1 1 d D
O1 O 0.38628(11) 0.81201(13) 0.90576(14) 0.0430(5) Uani 1 1 d .
O2 O 0.32198(13) 0.89105(17) 0.98136(18) 0.0625(7) Uani 1 1 d .
O3 O 0.44853(15) 0.79503(15) 1.04926(15) 0.0549(7) Uani 1 1 d .
O4 O 0.50499(12) 0.90811(14) 1.03289(12) 0.0451(5) Uani 1 1 d .
O5 O 0.60592(13) 0.79239(17) 0.80043(16) 0.0582(7) Uani 1 1 d .
O6 O 0.52098(10) 0.76777(13) 0.88241(13) 0.0404(5) Uani 1 1 d .
O7 O 0.46417(14) 0.78903(15) 0.73915(15) 0.0517(6) Uani 1 1 d .
O8 O 0.45944(13) 0.92029(14) 0.75494(14) 0.0471(6) Uani 1 1 d .
O9 O 0.29504(12) 0.97523(14) 0.39603(14) 0.0453(5) Uani 1 1 d .
O10 O 0.31638(18) 0.8472(2) 0.3710(3) 0.0843(11) Uani 1 1 d .
O11 O 0.32117(12) 0.9888(2) 0.24122(14) 0.0610(7) Uani 1 1 d .
O12 O 0.42632(11) 1.02130(16) 0.26086(13) 0.0496(6) Uani 1 1 d .
O13 O 0.33368(12) 1.13318(14) 0.39159(15) 0.0443(5) Uani 1 1 d .
O14 O 0.40898(14) 1.22649(17) 0.4208(2) 0.0689(8) Uani 1 1 d .
O15 O 0.33995(13) 1.10116(18) 0.54881(15) 0.0599(7) Uani 1 1 d .
O16 O 0.42285(12) 1.01464(15) 0.53341(13) 0.0503(6) Uani 1 1 d .
O17 O 0.39776(12) 1.07650(16) 0.69088(14) 0.0511(6) Uani 1 1 d .
H101 H 0.3730 1.0975 0.7263 0.077 Uiso 1 1 d R
H102 H 0.4207 1.1139 0.6700 0.077 Uiso 1 1 d R
O18 O 0.47435(15) 0.86040(15) 0.59573(15) 0.0569(7) Uani 1 1 d .
H104 H 0.4603 0.8269 0.6302 0.085 Uiso 1 1 d R
O19 O 0.38154(12) 0.98260(15) 0.10296(14) 0.0490(6) Uani 1 1 d .
H105 H 0.3600 1.0255 0.0934 0.074 Uiso 1 1 d R
H106 H 0.3951 0.9641 0.0584 0.074 Uiso 1 1 d R
O20 O 0.48198(16) 0.85839(16) 0.19270(14) 0.0657(9) Uani 1 1 d D
H108 H 0.4976 0.8363 0.1508 0.099 Uiso 1 1 d RD
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ce Ce -0.2486 2.6331 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
C6 C1 C2 119.6(4) . .
C6 C1 C7 122.8(4) . .
C2 C1 C7 117.5(4) . .
C3 C2 C1 119.9(4) . .
C3 C2 H2 120.0 . .
C1 C2 H2 120.0 . .
C2 C3 C4 119.0(5) . .
C2 C3 H3 120.5 . .
C4 C3 H3 120.5 . .
C5 C4 C3 121.0(4) . .
C5 C4 H4 119.5 . .
C3 C4 H4 119.5 . .
C4 C5 C6 120.4(5) . .
C4 C5 H5 119.8 . .
C6 C5 H5 119.8 . .
C1 C6 C5 120.0(4) . .
C1 C6 H6 120.0 . .
C5 C6 H6 120.0 . .
O2 C7 O1 122.4(3) . .
O2 C7 C1 124.4(3) . .
O1 C7 C1 113.2(3) . .
O1 C8 C17 106.9(2) . .
O1 C8 C9 112.8(3) . .
C17 C8 C9 111.3(3) . .
O1 C8 H8 108.6 . .
C17 C8 H8 108.6 . .
C9 C8 H8 108.6 . .
O3 C9 O4 126.6(3) . .
O3 C9 C8 119.6(3) . .
O4 C9 C8 113.8(3) . .
C15 C10 C11 118.2(4) . .
C15 C10 C16 119.3(4) . .
C11 C10 C16 122.4(3) . .
C12 C11 C10 119.1(4) . .
C12 C11 H11 120.4 . .
C10 C11 H11 120.4 . .
C13 C12 C11 120.8(5) . .
C13 C12 H12 119.6 . .
C11 C12 H12 119.6 . .
C12 C13 C14 121.1(4) . .
C12 C13 H13 119.4 . .
C14 C13 H13 119.4 . .
C15 C14 C13 118.6(4) . .
C15 C14 H14 120.7 . .
C13 C14 H14 120.7 . .
C14 C15 C10 122.1(4) . .
C14 C15 H15 119.0 . .
C10 C15 H15 119.0 . .
O5 C16 O6 122.1(3) . .
O5 C16 C10 124.4(3) . .
O6 C16 C10 113.5(3) . .
O6 C17 C8 107.6(2) . .
O6 C17 C18 111.6(3) . .
C8 C17 C18 112.5(3) . .
O6 C17 H17 108.4 . .
C8 C17 H17 108.4 . .
C18 C17 H17 108.4 . .
O7 C18 O8 126.5(3) . .
O7 C18 C17 119.4(3) . .
O8 C18 C17 114.1(3) . .
C24 C19 C20 119.5(4) . .
C24 C19 C25 121.1(4) . .
C20 C19 C25 119.4(5) . .
C21 C20 C19 121.7(6) . .
C21 C20 H20 119.1 . .
C19 C20 H20 119.1 . .
C22 C21 C20 118.8(6) . .
C22 C21 H21 120.6 . .
C20 C21 H21 120.6 . .
C21 C22 C23 122.8(6) . .
C21 C22 H22 118.6 . .
C23 C22 H22 118.6 . .
C24 C23 C22 117.9(6) . .
C24 C23 H23 121.1 . .
C22 C23 H23 121.1 . .
C19 C24 C23 119.3(5) . .
C19 C24 H24 120.3 . .
C23 C24 H24 120.3 . .
O10 C25 O9 123.7(4) . .
O10 C25 C19 123.8(4) . .
O9 C25 C19 112.5(4) . .
O9 C26 C35 107.7(3) . .
O9 C26 C27 110.6(2) . .
C35 C26 C27 112.4(3) . .
O9 C26 H26 108.7 . .
C35 C26 H26 108.7 . .
C27 C26 H26 108.7 . .
O11 C27 O12 126.6(3) . .
O11 C27 C26 119.3(3) . .
O12 C27 C26 114.1(3) . .
C29 C28 C33 118.7(4) . .
C29 C28 C34 122.8(4) . .
C33 C28 C34 118.6(4) . .
C30 C29 C28 120.1(5) . .
C30 C29 H29 120.0 . .
C28 C29 H29 120.0 . .
C31 C30 C29 121.1(6) . .
C31 C30 H30 119.5 . .
C29 C30 H30 119.5 . .
C30 C31 C32 120.5(5) . .
C30 C31 H31 119.7 . .
C32 C31 H31 119.7 . .
C31 C32 C33 119.1(5) . .
C31 C32 H32 120.4 . .
C33 C32 H32 120.4 . .
C28 C33 C32 120.4(5) . .
C28 C33 H33 119.8 . .
C32 C33 H33 119.8 . .
O14 C34 O13 124.0(4) . .
O14 C34 C28 123.9(4) . .
O13 C34 C28 112.1(3) . .
O13 C35 C26 108.1(3) . .
O13 C35 C36 111.8(3) . .
C26 C35 C36 112.0(3) . .
O13 C35 H35 108.3 . .
C26 C35 H35 108.3 . .
C36 C35 H35 108.3 . .
O15 C36 O16 126.0(3) . .
O15 C36 C35 120.0(3) . .
O16 C36 C35 114.0(3) . .
O18 C37 H37A 109.2 . .
O18 C37 H37B 110.6 . .
H37A C37 H37B 109.5 . .
O18 C37 H37C 108.5 . .
H37A C37 H37C 109.5 . .
H37B C37 H37C 109.5 . .
O20 C38 H38A 109.9 . .
O20 C38 H38B 107.1 . .
H38A C38 H38B 109.5 . .
O20 C38 H38C 111.3 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.4 . .
C40 C39 N1 113.4(9) . .
C42 C41 N1 109.1(11) . .
C44 C43 N1 115.6(9) . .
O16 Ce1 O16 81.49(11) . 2_675
O16 Ce1 O8 137.96(8) . 2_675
O16 Ce1 O8 115.00(9) 2_675 2_675
O16 Ce1 O8 115.00(9) . .
O16 Ce1 O8 137.96(8) 2_675 .
O8 Ce1 O8 79.46(12) 2_675 .
O16 Ce1 O18 74.09(9) . .
O16 Ce1 O18 78.60(9) 2_675 .
O8 Ce1 O18 144.46(8) 2_675 .
O8 Ce1 O18 70.44(8) . .
O16 Ce1 O18 78.60(9) . 2_675
O16 Ce1 O18 74.09(9) 2_675 2_675
O8 Ce1 O18 70.44(8) 2_675 2_675
O8 Ce1 O18 144.46(8) . 2_675
O18 Ce1 O18 143.72(11) . 2_675
O16 Ce1 O17 144.11(8) . 2_675
O16 Ce1 O17 70.70(8) 2_675 2_675
O8 Ce1 O17 76.13(8) 2_675 2_675
O8 Ce1 O17 75.70(8) . 2_675
O18 Ce1 O17 78.44(9) . 2_675
O18 Ce1 O17 113.42(9) 2_675 2_675
O16 Ce1 O17 70.70(8) . .
O16 Ce1 O17 144.11(8) 2_675 .
O8 Ce1 O17 75.70(8) 2_675 .
O8 Ce1 O17 76.13(8) . .
O18 Ce1 O17 113.42(9) . .
O18 Ce1 O17 78.44(9) 2_675 .
O17 Ce1 O17 143.10(11) 2_675 .
O16 Ce1 H102 69.7 . .
O16 Ce1 H102 128.4 2_675 .
O8 Ce1 H102 70.2 2_675 .
O8 Ce1 H102 93.4 . .
O18 Ce1 H102 128.8 . .
O18 Ce1 H102 59.1 2_675 .
O17 Ce1 H102 146.0 2_675 .
O17 Ce1 H102 19.3 . .
O12 Ce2 O12 77.60(11) 2_675 .
O12 Ce2 O4 119.42(9) 2_675 1_554
O12 Ce2 O4 136.37(8) . 1_554
O12 Ce2 O4 136.37(8) 2_675 2_674
O12 Ce2 O4 119.42(9) . 2_674
O4 Ce2 O4 77.55(11) 1_554 2_674
O12 Ce2 O20 79.33(9) 2_675 2_675
O12 Ce2 O20 73.45(8) . 2_675
O4 Ce2 O20 144.90(8) 1_554 2_675
O4 Ce2 O20 69.63(8) 2_674 2_675
O12 Ce2 O20 73.45(8) 2_675 .
O12 Ce2 O20 79.33(9) . .
O4 Ce2 O20 69.63(8) 1_554 .
O4 Ce2 O20 144.90(8) 2_674 .
O20 Ce2 O20 144.90(11) 2_675 .
O12 Ce2 O19 142.31(8) 2_675 .
O12 Ce2 O19 70.71(8) . .
O4 Ce2 O19 74.69(8) 1_554 .
O4 Ce2 O19 78.63(8) 2_674 .
O20 Ce2 O19 109.58(10) 2_675 .
O20 Ce2 O19 80.98(9) . .
O12 Ce2 O19 70.71(8) 2_675 2_675
O12 Ce2 O19 142.31(8) . 2_675
O4 Ce2 O19 78.63(8) 1_554 2_675
O4 Ce2 O19 74.69(8) 2_674 2_675
O20 Ce2 O19 80.98(9) 2_675 2_675
O20 Ce2 O19 109.58(10) . 2_675
O19 Ce2 O19 145.60(11) . 2_675
C39 N1 C43 114.0(10) . .
C39 N1 C41 112.4(8) . .
C43 N1 C41 108.6(9) . .
C7 O1 C8 115.3(2) . .
C9 O4 Ce2 131.7(2) . 1_556
C16 O6 C17 116.1(3) . .
C18 O8 Ce1 133.6(2) . .
C25 O9 C26 116.0(3) . .
C27 O12 Ce2 139.6(2) . .
C34 O13 C35 115.5(3) . .
C36 O16 Ce1 140.2(2) . .
Ce1 O17 H101 154.2 . .
Ce1 O17 H102 78.5 . .
H101 O17 H102 107.5 . .
C37 O18 Ce1 134.4(3) . .
C37 O18 H104 103.0 . .
Ce1 O18 H104 117.9 . .
Ce2 O19 H105 116.1 . .
Ce2 O19 H106 89.8 . .
H105 O19 H106 107.8 . .
C38 O20 Ce2 135.3(3) . .
C38 O20 H108 124.3 . .
Ce2 O20 H108 96.2 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C6 1.370(6) .
C1 C2 1.397(6) .
C1 C7 1.475(5) .
C2 C3 1.384(6) .
C2 H2 0.9300 .
C3 C4 1.387(8) .
C3 H3 0.9300 .
C4 C5 1.349(8) .
C4 H4 0.9300 .
C5 C6 1.386(6) .
C5 H5 0.9300 .
C6 H6 0.9300 .
C7 O2 1.210(4) .
C7 O1 1.353(4) .
C8 O1 1.444(4) .
C8 C17 1.513(5) .
C8 C9 1.536(5) .
C8 H8 0.9800 .
C9 O3 1.231(4) .
C9 O4 1.264(4) .
C10 C15 1.383(5) .
C10 C11 1.401(5) .
C10 C16 1.461(5) .
C11 C12 1.382(6) .
C11 H11 0.9300 .
C12 C13 1.342(7) .
C12 H12 0.9300 .
C13 C14 1.386(7) .
C13 H13 0.9300 .
C14 C15 1.354(6) .
C14 H14 0.9300 .
C15 H15 0.9300 .
C16 O5 1.208(4) .
C16 O6 1.347(4) .
C17 O6 1.438(4) .
C17 C18 1.528(4) .
C17 H17 0.9800 .
C18 O7 1.235(4) .
C18 O8 1.250(4) .
C19 C24 1.347(7) .
C19 C20 1.392(6) .
C19 C25 1.480(6) .
C20 C21 1.364(8) .
C20 H20 0.9300 .
C21 C22 1.300(10) .
C21 H21 0.9300 .
C22 C23 1.408(10) .
C22 H22 0.9300 .
C23 C24 1.405(7) .
C23 H23 0.9300 .
C24 H24 0.9300 .
C25 O10 1.202(5) .
C25 O9 1.325(5) .
C26 O9 1.443(4) .
C26 C35 1.516(5) .
C26 C27 1.538(4) .
C26 H26 0.9800 .
C27 O11 1.227(4) .
C27 O12 1.254(4) .
C28 C29 1.379(6) .
C28 C33 1.380(6) .
C28 C34 1.490(5) .
C29 C30 1.374(7) .
C29 H29 0.9300 .
C30 C31 1.336(10) .
C30 H30 0.9300 .
C31 C32 1.374(9) .
C31 H31 0.9300 .
C32 C33 1.388(7) .
C32 H32 0.9300 .
C33 H33 0.9300 .
C34 O14 1.194(5) .
C34 O13 1.338(4) .
C35 O13 1.439(4) .
C35 C36 1.527(5) .
C35 H35 0.9800 .
C36 O15 1.235(4) .
C36 O16 1.269(4) .
C37 O18 1.428(5) .
C37 H37A 0.9613 .
C37 H37B 0.9625 .
C37 H37C 0.9613 .
C38 O20 1.382(6) .
C38 H38A 0.9615 .
C38 H38B 0.9612 .
C38 H38C 0.9623 .
C39 C40 1.498(9) .
C39 N1 1.533(8) .
C41 C42 1.526(9) .
C41 N1 1.605(16) .
C43 C44 1.417(15) .
C43 N1 1.535(13) .
Ce1 O16 2.417(2) .
Ce1 O16 2.417(2) 2_675
Ce1 O8 2.452(2) 2_675
Ce1 O8 2.452(2) .
Ce1 O18 2.522(2) .
Ce1 O18 2.522(2) 2_675
Ce1 O17 2.562(2) 2_675
Ce1 O17 2.562(2) .
Ce1 H102 2.5351 .
Ce2 O12 2.442(2) 2_675
Ce2 O12 2.442(2) .
Ce2 O4 2.465(2) 1_554
Ce2 O4 2.465(2) 2_674
Ce2 O20 2.519(3) 2_675
Ce2 O20 2.519(3) .
Ce2 O19 2.523(2) .
Ce2 O19 2.523(2) 2_675
O4 Ce2 2.465(2) 1_556
O17 H101 0.8538 .
O17 H102 0.8552 .
O18 H104 0.8551 .
O19 H105 0.8558 .
O19 H106 0.8540 .
O20 H108 0.8550 .
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 0.000 0.281 631.1 35.1
2 0.500 0.500 0.426 631.2 34.6
