#------------------------------------------------------------------------------
#$Date: 2016-05-06 03:59:09 +0300 (Fri, 06 May 2016) $
#$Revision: 182657 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/46/7224653.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_7224653
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         'C58 H48 Ce2 O31'
_chemical_formula_sum            'C58 H48 Ce2 O31'
_chemical_formula_weight         1521.21
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-01-23 deposited with the CCDC.
2016-03-21 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 102.47(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.4048(19)
_cell_length_b                   23.598(5)
_cell_length_c                   16.683(3)
_cell_measurement_reflns_used    25739
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      3.04
_cell_volume                     3615.2(13)
_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 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0518
_diffrn_reflns_av_unetI/netI     0.0837
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            27803
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.04
_exptl_absorpt_coefficient_mu    1.322
_exptl_absorpt_correction_T_max  0.778
_exptl_absorpt_correction_T_min  0.716
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Higashi, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.398
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1520
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.19
_platon_squeeze_details          ' ?'
_refine_diff_density_max         1.213
_refine_diff_density_min         -0.751
_refine_diff_density_rms         0.103
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.01(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.981
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     819
_refine_ls_number_reflns         12626
_refine_ls_number_restraints     446
_refine_ls_restrained_S_all      0.983
_refine_ls_R_factor_all          0.0735
_refine_ls_R_factor_gt           0.0550
_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)+(0.0865P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1364
_refine_ls_wR_factor_ref         0.1472
_reflns_number_gt                9544
_reflns_number_total             12722
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6ce00182c2.cif
_cod_data_source_block           2A
_cod_depositor_comments
'Adding full bibliography for 7224648--7224657.cif.'
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7224653
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, 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 0.2865(13) 1.0644(6) 0.0359(10) 0.086(3) Uani 1 1 d U
C2 C 0.2536(18) 1.1136(8) -0.0160(10) 0.112(4) Uani 1 1 d U
C3 C 0.217(2) 1.1038(9) -0.1052(12) 0.134(4) Uani 1 1 d U
H3 H 0.2120 1.0674 -0.1269 0.161 Uiso 1 1 calc R
C4 C 0.189(2) 1.1514(10) -0.1559(14) 0.141(4) Uani 1 1 d U
H4 H 0.1651 1.1469 -0.2126 0.170 Uiso 1 1 calc R
C5 C 0.197(2) 1.2017(10) -0.1246(14) 0.145(5) Uani 1 1 d U
H5 H 0.1734 1.2328 -0.1590 0.174 Uiso 1 1 calc R
C6 C 0.240(2) 1.2099(10) -0.0419(13) 0.147(5) Uani 1 1 d U
H6 H 0.2577 1.2466 -0.0219 0.176 Uiso 1 1 calc R
C7 C 0.258(2) 1.1647(8) 0.0139(13) 0.128(5) Uani 1 1 d U
H7 H 0.2725 1.1709 0.0701 0.153 Uiso 1 1 calc R
C8 C 0.3736(10) 1.0311(5) 0.1724(6) 0.059(2) Uani 1 1 d .
H8 H 0.3177 0.9964 0.1558 0.071 Uiso 1 1 calc R
C9 C 0.5347(10) 1.0198(5) 0.1751(6) 0.058(3) Uani 1 1 d .
C10 C 0.3497(10) 1.0499(4) 0.2541(6) 0.056(2) Uani 1 1 d .
H10 H 0.3893 1.0214 0.2957 0.068 Uiso 1 1 calc R
C11 C 0.1889(12) 1.0588(5) 0.2523(8) 0.072(3) Uani 1 1 d .
C12 C 0.4472(13) 1.1220(6) 0.3498(8) 0.079(3) Uani 1 1 d .
C13 C 0.5037(13) 1.1808(6) 0.3593(9) 0.085(4) Uani 1 1 d .
C14 C 0.5314(14) 1.2099(6) 0.2961(10) 0.093(4) Uani 1 1 d .
H14 H 0.5204 1.1927 0.2449 0.112 Uiso 1 1 calc R
C15 C 0.5788(16) 1.2686(7) 0.3068(12) 0.114(5) Uani 1 1 d .
H15 H 0.5964 1.2902 0.2633 0.136 Uiso 1 1 calc R
C16 C 0.5956(19) 1.2898(7) 0.3815(11) 0.118(5) Uani 1 1 d DU
H16 H 0.6279 1.3270 0.3900 0.141 Uiso 1 1 calc R
C17 C 0.568(2) 1.2600(8) 0.4481(12) 0.142(7) Uani 1 1 d DU
H17 H 0.5836 1.2770 0.4996 0.171 Uiso 1 1 calc R
C18 C 0.516(2) 1.2032(8) 0.4375(11) 0.124(5) Uani 1 1 d U
H18 H 0.4922 1.1826 0.4801 0.148 Uiso 1 1 calc R
C19 C 0.5428(15) 0.8867(7) -0.1131(8) 0.094(3) Uani 1 1 d U
C20 C 0.5215(17) 0.9279(7) -0.1804(10) 0.107(4) Uani 1 1 d U
C21 C 0.562(2) 0.9110(8) -0.2500(11) 0.130(4) Uani 1 1 d U
H21 H 0.5987 0.8750 -0.2545 0.156 Uiso 1 1 calc R
C22 C 0.545(2) 0.9494(9) -0.3138(14) 0.147(4) Uani 1 1 d U
H22 H 0.5680 0.9381 -0.3629 0.177 Uiso 1 1 calc R
C23 C 0.496(2) 1.0039(11) -0.3070(12) 0.152(4) Uani 1 1 d DU
H23 H 0.4962 1.0296 -0.3492 0.183 Uiso 1 1 calc R
C24 C 0.446(3) 1.0210(10) -0.2381(13) 0.163(5) Uani 1 1 d DU
H24 H 0.4064 1.0566 -0.2336 0.196 Uiso 1 1 calc R
C25 C 0.463(2) 0.9775(9) -0.1724(13) 0.144(4) Uani 1 1 d U
H25 H 0.4307 0.9856 -0.1247 0.172 Uiso 1 1 calc R
C26 C 0.5093(12) 0.8683(5) 0.0216(6) 0.068(3) Uani 1 1 d .
H26 H 0.5345 0.8297 0.0076 0.081 Uiso 1 1 calc R
C27 C 0.6310(11) 0.8911(6) 0.0933(6) 0.069(3) Uani 1 1 d .
C28 C 0.3579(12) 0.8678(5) 0.0403(6) 0.068(3) Uani 1 1 d .
H28 H 0.3180 0.9064 0.0356 0.082 Uiso 1 1 calc R
C29 C 0.3577(10) 0.8447(5) 0.1240(6) 0.058(2) Uani 1 1 d .
C30 C 0.1334(14) 0.8375(5) -0.0391(7) 0.077(3) Uani 1 1 d .
C31 C 0.0589(14) 0.8030(5) -0.1113(7) 0.081(3) Uani 1 1 d .
C32 C 0.136(2) 0.7724(7) -0.1584(9) 0.119(6) Uani 1 1 d .
H32 H 0.2376 0.7730 -0.1447 0.143 Uiso 1 1 calc R
C33 C 0.067(2) 0.7415(7) -0.2247(10) 0.118(5) Uani 1 1 d U
H33 H 0.1199 0.7210 -0.2559 0.142 Uiso 1 1 calc R
C34 C -0.088(2) 0.7413(7) -0.2448(12) 0.130(6) Uani 1 1 d .
H34 H -0.1371 0.7217 -0.2909 0.156 Uiso 1 1 calc R
C35 C -0.1657(16) 0.7698(8) -0.1972(11) 0.118(5) Uani 1 1 d .
H35 H -0.2669 0.7684 -0.2100 0.141 Uiso 1 1 calc R
C36 C -0.0931(17) 0.8011(6) -0.1291(10) 0.106(4) Uani 1 1 d .
H36 H -0.1455 0.8204 -0.0963 0.128 Uiso 1 1 calc R
C37 C 1.1125(16) 0.9544(7) 0.5086(9) 0.096(4) Uani 1 1 d U
C38 C 1.0745(11) 0.9479(5) 0.5914(5) 0.093(3) Uani 1 1 d GU
C39 C 1.0683(12) 0.8937(4) 0.6230(7) 0.126(4) Uani 1 1 d GU
H39 H 1.0895 0.8624 0.5937 0.151 Uiso 1 1 calc R
C40 C 1.0303(14) 0.8862(4) 0.6984(7) 0.141(4) Uani 1 1 d GU
H40 H 1.0262 0.8499 0.7195 0.169 Uiso 1 1 calc R
C41 C 0.9986(14) 0.9329(6) 0.7421(5) 0.137(4) Uani 1 1 d GU
H41 H 0.9732 0.9279 0.7925 0.164 Uiso 1 1 calc R
C42 C 1.0048(13) 0.9871(5) 0.7105(6) 0.131(4) Uani 1 1 d GU
H42 H 0.9835 1.0184 0.7397 0.157 Uiso 1 1 calc R
C43 C 1.0427(12) 0.9946(4) 0.6351(7) 0.130(4) Uani 1 1 d GU
H43 H 1.0469 1.0309 0.6140 0.156 Uiso 1 1 calc R
C44 C 1.1708(9) 0.9181(4) 0.3936(6) 0.050(2) Uani 1 1 d .
H44 H 1.1492 0.9568 0.3732 0.060 Uiso 1 1 calc R
C45 C 1.3358(9) 0.9089(4) 0.4092(5) 0.049(2) Uani 1 1 d .
C46 C 1.0948(9) 0.8771(4) 0.3288(6) 0.056(2) Uani 1 1 d .
H46 H 1.1235 0.8862 0.2772 0.067 Uiso 1 1 calc R
C47 C 0.9268(10) 0.8819(5) 0.3142(6) 0.056(2) Uani 1 1 d .
C48 C 1.1133(12) 0.7843(6) 0.2875(10) 0.080(3) Uani 1 1 d .
C49 C 1.1581(18) 0.7258(7) 0.3127(10) 0.117(4) Uani 1 1 d DU
C50 C 1.172(2) 0.6873(7) 0.2521(12) 0.148(5) Uani 1 1 d DU
H50 H 1.1550 0.6986 0.1974 0.177 Uiso 1 1 calc R
C51 C 1.213(2) 0.6314(8) 0.2738(13) 0.153(5) Uani 1 1 d DU
H51 H 1.2334 0.6066 0.2343 0.183 Uiso 1 1 calc R
C52 C 1.224(2) 0.6129(10) 0.3526(12) 0.158(5) Uani 1 1 d DU
H52 H 1.2435 0.5748 0.3649 0.190 Uiso 1 1 calc R
C53 C 1.206(3) 0.6492(8) 0.4141(14) 0.167(5) Uani 1 1 d DU
H53 H 1.2179 0.6372 0.4682 0.201 Uiso 1 1 calc R
C54 C 1.168(2) 0.7052(9) 0.3912(11) 0.153(5) Uani 1 1 d DU
H54 H 1.1487 0.7298 0.4310 0.184 Uiso 1 1 calc R
C55 C 0.580(3) 0.7360(14) 0.3135(17) 0.208(11) Uani 1 1 d U
H55A H 0.6548 0.7257 0.2849 0.311 Uiso 1 1 calc R
H55B H 0.5071 0.7070 0.3060 0.311 Uiso 1 1 calc R
H55C H 0.6225 0.7402 0.3710 0.311 Uiso 1 1 calc R
C56 C 0.809(2) 1.0974(9) 0.3330(13) 0.144(6) Uani 1 1 d U
H56A H 0.8834 1.1216 0.3636 0.216 Uiso 1 1 d R
H56B H 0.7348 1.0915 0.3636 0.216 Uiso 1 1 d R
H56C H 0.7670 1.1149 0.2814 0.216 Uiso 1 1 d R
C57 C 0.684(2) 0.9896(10) 0.4687(12) 0.152(6) Uani 1 1 d U
H57A H 0.5815 0.9953 0.4631 0.227 Uiso 1 1 d R
H57B H 0.7340 1.0252 0.4804 0.227 Uiso 1 1 d R
H57C H 0.7190 0.9636 0.5127 0.227 Uiso 1 1 d R
C58 C 0.880(2) 0.9958(9) -0.0418(10) 0.127(5) Uani 1 1 d U
H58A H 0.9226 0.9590 -0.0291 0.191 Uiso 1 1 calc R
H58B H 0.9363 1.0165 -0.0739 0.191 Uiso 1 1 calc R
H58C H 0.7821 0.9918 -0.0725 0.191 Uiso 1 1 calc R
O1 O 0.3194(7) 1.0757(3) 0.1149(5) 0.0644(18) Uani 1 1 d .
O2 O 0.2870(12) 1.0151(4) 0.0115(5) 0.107(3) Uani 1 1 d .
O3 O 0.6020(8) 1.0504(3) 0.1330(5) 0.072(2) Uani 1 1 d .
O4 O 0.5979(7) 0.9814(3) 0.2225(4) 0.0543(16) Uani 1 1 d .
O5 O 0.1087(7) 1.0172(3) 0.2283(6) 0.076(2) Uani 1 1 d .
O6 O 0.1465(9) 1.1057(5) 0.2692(10) 0.141(5) Uani 1 1 d .
O7 O 0.4288(8) 1.1021(3) 0.2731(4) 0.0687(19) Uani 1 1 d .
O8 O 0.4196(13) 1.0953(5) 0.4056(7) 0.124(3) Uani 1 1 d U
O9 O 0.5717(14) 0.8374(6) -0.1196(8) 0.135(4) Uani 1 1 d U
O10 O 0.4957(11) 0.9034(4) -0.0490(5) 0.094(3) Uani 1 1 d .
O11 O 0.6965(11) 0.9347(4) 0.0785(6) 0.103(3) Uani 1 1 d .
O12 O 0.6542(8) 0.8634(4) 0.1585(5) 0.072(2) Uani 1 1 d .
O13 O 0.3752(8) 0.8799(3) 0.1814(4) 0.0699(19) Uani 1 1 d .
O14 O 0.3485(9) 0.7921(4) 0.1341(5) 0.082(2) Uani 1 1 d .
O15 O 0.0725(10) 0.8641(5) 0.0029(6) 0.123(4) Uani 1 1 d .
O16 O 0.2761(9) 0.8331(3) -0.0238(5) 0.076(2) Uani 1 1 d .
O17 O 1.076(3) 1.0064(10) 0.4698(12) 0.112(6) Uani 0.50 1 d PU
O17' O 1.1947(19) 0.9968(9) 0.5063(11) 0.089(4) Uani 0.50 1 d PU
O18 O 1.1173(6) 0.9111(3) 0.4655(4) 0.0558(15) Uani 1 1 d .
O19 O 1.3920(6) 0.9176(3) 0.3485(4) 0.0576(17) Uani 1 1 d .
O20 O 1.4004(7) 0.8939(4) 0.4798(4) 0.078(2) Uani 1 1 d .
O21 O 0.8541(7) 0.8440(3) 0.3328(5) 0.0632(19) Uani 1 1 d .
O22 O 0.8758(6) 0.9282(3) 0.2824(4) 0.0540(15) Uani 1 1 d .
O23 O 1.0599(12) 0.7986(5) 0.2170(7) 0.104(3) Uani 1 1 d .
O24 O 1.1370(7) 0.8209(3) 0.3500(5) 0.0662(18) Uani 1 1 d .
O25 O 0.8808(11) 1.0245(4) 0.0293(5) 0.096(3) Uani 1 1 d .
O26 O 1.0105(11) 0.9209(4) 0.1327(6) 0.102(3) Uani 1 1 d U
O27 O 0.8618(10) 1.0490(4) 0.3131(6) 0.096(3) Uani 1 1 d U
O28 O 0.5169(12) 0.7876(4) 0.2822(6) 0.103(3) Uani 1 1 d .
O29 O 0.6387(8) 0.8506(4) 0.4402(5) 0.077(2) Uani 1 1 d .
O30 O 0.7070(9) 0.9677(4) 0.3941(5) 0.085(2) Uani 1 1 d U
O31 O 0.8850(9) 1.1050(4) 0.1581(7) 0.104(3) Uani 1 1 d .
Ce1 Ce 0.85215(5) 0.99897(2) 0.17124(3) 0.05263(15) Uani 1 1 d .
Ce2 Ce 0.59873(5) 0.888757(19) 0.29326(3) 0.04690(13) Uani 1 1 d .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O2 C1 O1 120.4(14) . .
O2 C1 C2 125.3(15) . .
O1 C1 C2 114.3(13) . .
C7 C2 C1 122.1(16) . .
C7 C2 C3 121.0(19) . .
C1 C2 C3 116.9(16) . .
C4 C3 C2 117(2) . .
C4 C3 H3 121.4 . .
C2 C3 H3 121.4 . .
C5 C4 C3 120(2) . .
C5 C4 H4 119.8 . .
C3 C4 H4 119.8 . .
C4 C5 C6 121(2) . .
C4 C5 H5 119.4 . .
C6 C5 H5 119.4 . .
C5 C6 C7 122(2) . .
C5 C6 H6 119.0 . .
C7 C6 H6 119.0 . .
C2 C7 C6 117(2) . .
C2 C7 H7 121.3 . .
C6 C7 H7 121.3 . .
O1 C8 C10 106.8(8) . .
O1 C8 C9 110.7(8) . .
C10 C8 C9 111.6(9) . .
O1 C8 H8 109.2 . .
C10 C8 H8 109.2 . .
C9 C8 H8 109.2 . .
O4 C9 O3 122.1(9) . .
O4 C9 C8 118.3(8) . .
O3 C9 C8 119.6(10) . .
O7 C10 C8 106.4(7) . .
O7 C10 C11 110.6(8) . .
C8 C10 C11 111.5(9) . .
O7 C10 H10 109.4 . .
C8 C10 H10 109.4 . .
C11 C10 H10 109.4 . .
O6 C11 O5 125.3(10) . .
O6 C11 C10 119.3(11) . .
O5 C11 C10 115.3(9) . .
O8 C12 O7 123.6(12) . .
O8 C12 C13 122.9(13) . .
O7 C12 C13 113.5(11) . .
C14 C13 C18 123.7(14) . .
C14 C13 C12 121.8(12) . .
C18 C13 C12 114.4(14) . .
C13 C14 C15 120.1(15) . .
C13 C14 H14 119.9 . .
C15 C14 H14 119.9 . .
C16 C15 C14 116.5(17) . .
C16 C15 H15 121.7 . .
C14 C15 H15 121.7 . .
C15 C16 C17 124.1(17) . .
C15 C16 H16 117.9 . .
C17 C16 H16 117.9 . .
C16 C17 C18 119.7(17) . .
C16 C17 H17 120.1 . .
C18 C17 H17 120.1 . .
C13 C18 C17 115.7(17) . .
C13 C18 H18 122.2 . .
C17 C18 H18 122.2 . .
O9 C19 O10 119.3(15) . .
O9 C19 C20 124.7(13) . .
O10 C19 C20 114.3(15) . .
C25 C20 C21 123.4(19) . .
C25 C20 C19 120.3(15) . .
C21 C20 C19 116.3(16) . .
C20 C21 C22 117.6(19) . .
C20 C21 H21 121.2 . .
C22 C21 H21 121.2 . .
C23 C22 C21 122(2) . .
C23 C22 H22 119.0 . .
C21 C22 H22 119.0 . .
C22 C23 C24 121(2) . .
C22 C23 H23 119.4 . .
C24 C23 H23 119.4 . .
C23 C24 C25 114(2) . .
C23 C24 H24 122.9 . .
C25 C24 H24 122.9 . .
C20 C25 C24 121.3(19) . .
C20 C25 H25 119.4 . .
C24 C25 H25 119.4 . .
O10 C26 C28 104.6(10) . .
O10 C26 C27 110.7(9) . .
C28 C26 C27 114.1(8) . .
O10 C26 H26 109.1 . .
C28 C26 H26 109.1 . .
C27 C26 H26 109.1 . .
O12 C27 O11 127.1(11) . .
O12 C27 C26 116.7(10) . .
O11 C27 C26 116.2(11) . .
O16 C28 C29 112.2(9) . .
O16 C28 C26 103.0(8) . .
C29 C28 C26 112.5(9) . .
O16 C28 H28 109.7 . .
C29 C28 H28 109.7 . .
C26 C28 H28 109.7 . .
O13 C29 O14 123.6(10) . .
O13 C29 C28 116.3(10) . .
O14 C29 C28 119.9(9) . .
O15 C30 O16 122.3(12) . .
O15 C30 C31 124.5(12) . .
O16 C30 C31 113.2(10) . .
C32 C31 C36 120.3(13) . .
C32 C31 C30 121.9(12) . .
C36 C31 C30 117.8(12) . .
C33 C32 C31 121.3(17) . .
C33 C32 H32 119.3 . .
C31 C32 H32 119.3 . .
C32 C33 C34 118.5(17) . .
C32 C33 H33 120.7 . .
C34 C33 H33 120.7 . .
C35 C34 C33 120.7(16) . .
C35 C34 H34 119.7 . .
C33 C34 H34 119.7 . .
C34 C35 C36 120.2(15) . .
C34 C35 H35 119.9 . .
C36 C35 H35 119.9 . .
C31 C36 C35 119.0(15) . .
C31 C36 H36 120.5 . .
C35 C36 H36 120.5 . .
O18 C37 O17' 121.7(13) . .
O18 C37 O17 119.0(15) . .
O17' C37 O17 52.0(13) . .
O18 C37 C38 119.1(12) . .
O17' C37 C38 112.0(14) . .
O17 C37 C38 115.6(14) . .
C39 C38 C43 120.0 . .
C39 C38 C37 118.6(9) . .
C43 C38 C37 121.3(9) . .
C38 C39 C40 120.0 . .
C38 C39 H39 120.0 . .
C40 C39 H39 120.0 . .
C41 C40 C39 120.0 . .
C41 C40 H40 120.0 . .
C39 C40 H40 120.0 . .
C40 C41 C42 120.0 . .
C40 C41 H41 120.0 . .
C42 C41 H41 120.0 . .
C43 C42 C41 120.0 . .
C43 C42 H42 120.0 . .
C41 C42 H42 120.0 . .
C42 C43 C38 120.0 . .
C42 C43 H43 120.0 . .
C38 C43 H43 120.0 . .
O18 C44 C46 109.5(7) . .
O18 C44 C45 111.9(7) . .
C46 C44 C45 109.7(7) . .
O18 C44 H44 108.5 . .
C46 C44 H44 108.5 . .
C45 C44 H44 108.5 . .
O20 C45 O19 126.9(8) . .
O20 C45 C44 117.9(7) . .
O19 C45 C44 115.2(7) . .
O24 C46 C44 111.1(8) . .
O24 C46 C47 109.3(8) . .
C44 C46 C47 112.0(7) . .
O24 C46 H46 108.1 . .
C44 C46 H46 108.1 . .
C47 C46 H46 108.1 . .
O21 C47 O22 124.3(8) . .
O21 C47 C46 121.4(9) . .
O22 C47 C46 114.3(8) . .
O23 C48 O24 122.6(13) . .
O23 C48 C49 124.3(14) . .
O24 C48 C49 113.1(13) . .
C54 C49 C50 117.6(19) . .
C54 C49 C48 123.8(16) . .
C50 C49 C48 118.1(16) . .
C49 C50 C51 120(2) . .
C49 C50 H50 120.2 . .
C51 C50 H50 120.2 . .
C52 C51 C50 121(2) . .
C52 C51 H51 119.7 . .
C50 C51 H51 119.7 . .
C51 C52 C53 122(2) . .
C51 C52 H52 119.2 . .
C53 C52 H52 119.2 . .
C52 C53 C54 117(2) . .
C52 C53 H53 121.6 . .
C54 C53 H53 121.6 . .
C49 C54 C53 124(2) . .
C49 C54 H54 118.2 . .
C53 C54 H54 118.2 . .
O28 C55 H55A 109.5 . .
O28 C55 H55B 109.5 . .
H55A C55 H55B 109.5 . .
O28 C55 H55C 109.5 . .
H55A C55 H55C 109.5 . .
H55B C55 H55C 109.5 . .
O27 C56 H56A 112.3 . .
O27 C56 H56B 111.4 . .
H56A C56 H56B 109.5 . .
O27 C56 H56C 104.6 . .
H56A C56 H56C 109.5 . .
H56B C56 H56C 109.5 . .
O30 C57 H57A 108.0 . .
O30 C57 H57B 109.9 . .
H57A C57 H57B 109.5 . .
O30 C57 H57C 110.5 . .
H57A C57 H57C 109.5 . .
H57B C57 H57C 109.5 . .
O25 C58 H58A 109.5 . .
O25 C58 H58B 109.5 . .
H58A C58 H58B 109.5 . .
O25 C58 H58C 109.5 . .
H58A C58 H58C 109.5 . .
H58B C58 H58C 109.5 . .
C1 O1 C8 119.5(9) . .
C9 O3 Ce1 97.5(6) . .
C9 O4 Ce2 151.8(6) . .
C9 O4 Ce1 91.2(5) . .
Ce2 O4 Ce1 111.6(2) . .
C11 O5 Ce1 137.9(6) . 1_455
C12 O7 C10 117.7(8) . .
C19 O10 C26 121.1(12) . .
C27 O11 Ce1 130.1(8) . .
C27 O12 Ce2 129.1(7) . .
C29 O13 Ce2 125.3(7) . .
C30 O16 C28 117.4(9) . .
O17' O17 C37 58.5(15) . .
O17 O17' C37 69.5(16) . .
C37 O18 C44 117.2(9) . .
C45 O19 Ce2 140.5(6) . 1_655
C47 O21 Ce2 100.3(6) . .
C47 O22 Ce1 149.8(6) . .
C47 O22 Ce2 87.7(5) . .
Ce1 O22 Ce2 109.8(2) . .
C48 O24 C46 115.0(10) . .
C58 O25 Ce1 136.0(10) . .
C56 O27 Ce1 132.5(12) . .
C55 O28 Ce2 134.4(15) . .
C57 O30 Ce2 137.0(10) . .
O11 Ce1 O5 140.6(3) . 1_655
O11 Ce1 O22 90.0(3) . .
O5 Ce1 O22 84.5(2) 1_655 .
O11 Ce1 O25 73.8(3) . .
O5 Ce1 O25 91.5(3) 1_655 .
O22 Ce1 O25 149.2(3) . .
O11 Ce1 O31 129.1(4) . .
O5 Ce1 O31 74.4(3) 1_655 .
O22 Ce1 O31 137.6(3) . .
O25 Ce1 O31 69.0(4) . .
O11 Ce1 O26 71.9(3) . .
O5 Ce1 O26 68.9(3) 1_655 .
O22 Ce1 O26 74.7(3) . .
O25 Ce1 O26 75.4(3) . .
O31 Ce1 O26 127.3(3) . .
O11 Ce1 O3 75.3(3) . .
O5 Ce1 O3 141.4(2) 1_655 .
O22 Ce1 O3 115.5(2) . .
O25 Ce1 O3 86.1(3) . .
O31 Ce1 O3 68.8(3) . .
O26 Ce1 O3 145.7(3) . .
O11 Ce1 O27 139.1(3) . .
O5 Ce1 O27 74.4(3) 1_655 .
O22 Ce1 O27 69.4(3) . .
O25 Ce1 O27 138.6(3) . .
O31 Ce1 O27 69.7(3) . .
O26 Ce1 O27 130.2(3) . .
O3 Ce1 O27 82.2(3) . .
O11 Ce1 O4 69.9(2) . .
O5 Ce1 O4 139.8(2) 1_655 .
O22 Ce1 O4 66.82(19) . .
O25 Ce1 O4 127.5(3) . .
O31 Ce1 O4 107.9(3) . .
O26 Ce1 O4 124.7(3) . .
O3 Ce1 O4 48.9(2) . .
O27 Ce1 O4 69.5(2) . .
O19 Ce2 O4 90.7(2) 1_455 .
O19 Ce2 O12 138.9(2) 1_455 .
O4 Ce2 O12 76.2(2) . .
O19 Ce2 O13 72.1(2) 1_455 .
O4 Ce2 O13 78.6(2) . .
O12 Ce2 O13 67.2(2) . .
O19 Ce2 O28 92.1(3) 1_455 .
O4 Ce2 O28 146.6(3) . .
O12 Ce2 O28 80.0(3) . .
O13 Ce2 O28 70.7(3) . .
O19 Ce2 O29 72.5(2) 1_455 .
O4 Ce2 O29 138.5(3) . .
O12 Ce2 O29 139.8(3) . .
O13 Ce2 O29 127.6(2) . .
O28 Ce2 O29 73.4(3) . .
O19 Ce2 O30 77.5(3) 1_455 .
O4 Ce2 O30 68.5(3) . .
O12 Ce2 O30 129.4(3) . .
O13 Ce2 O30 134.4(3) . .
O28 Ce2 O30 144.3(3) . .
O29 Ce2 O30 70.9(3) . .
O19 Ce2 O21 143.0(2) 1_455 .
O4 Ce2 O21 112.94(19) . .
O12 Ce2 O21 76.5(2) . .
O13 Ce2 O21 138.1(2) . .
O28 Ce2 O21 83.3(3) . .
O29 Ce2 O21 71.0(2) . .
O30 Ce2 O21 85.0(3) . .
O19 Ce2 O22 139.7(2) 1_455 .
O4 Ce2 O22 65.50(19) . .
O12 Ce2 O22 69.1(2) . .
O13 Ce2 O22 128.4(2) . .
O28 Ce2 O22 125.9(3) . .
O29 Ce2 O22 103.4(2) . .
O30 Ce2 O22 63.9(2) . .
O21 Ce2 O22 47.63(19) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O2 1.231(15) .
C1 O1 1.315(16) .
C1 C2 1.44(2) .
C2 C7 1.30(2) .
C2 C3 1.47(2) .
C3 C4 1.40(3) .
C3 H3 0.9300 .
C4 C5 1.29(3) .
C4 H4 0.9300 .
C5 C6 1.36(3) .
C5 H5 0.9300 .
C6 C7 1.40(3) .
C6 H6 0.9300 .
C7 H7 0.9300 .
C8 O1 1.440(12) .
C8 C10 1.496(13) .
C8 C9 1.529(13) .
C8 H8 0.9800 .
C9 O4 1.263(12) .
C9 O3 1.269(11) .
C10 O7 1.437(12) .
C10 C11 1.521(13) .
C10 H10 0.9800 .
C11 O6 1.230(14) .
C11 O5 1.250(13) .
C12 O8 1.198(15) .
C12 O7 1.340(14) .
C12 C13 1.481(18) .
C13 C14 1.331(19) .
C13 C18 1.39(2) .
C14 C15 1.45(2) .
C14 H14 0.9300 .
C15 C16 1.32(2) .
C15 H15 0.9300 .
C16 C17 1.385(10) .
C16 H16 0.9300 .
C17 C18 1.42(2) .
C17 H17 0.9300 .
C18 H18 0.9300 .
C19 O9 1.205(19) .
C19 O10 1.305(13) .
C19 C20 1.47(2) .
C20 C25 1.31(2) .
C20 C21 1.35(2) .
C21 C22 1.38(2) .
C21 H21 0.9300 .
C22 C23 1.38(3) .
C22 H22 0.9300 .
C23 C24 1.390(10) .
C23 H23 0.9300 .
C24 C25 1.48(3) .
C24 H24 0.9300 .
C25 H25 0.9300 .
C26 O10 1.424(13) .
C26 C28 1.523(15) .
C26 C27 1.562(15) .
C26 H26 0.9800 .
C27 O12 1.246(14) .
C27 O11 1.251(14) .
C28 O16 1.433(12) .
C28 C29 1.499(15) .
C28 H28 0.9800 .
C29 O13 1.253(11) .
C29 O14 1.258(13) .
C30 O15 1.177(13) .
C30 O16 1.316(14) .
C30 C31 1.498(16) .
C31 C32 1.38(2) .
C31 C36 1.396(19) .
C32 C33 1.37(2) .
C32 H32 0.9300 .
C33 C34 1.43(3) .
C33 H33 0.9300 .
C34 C35 1.36(2) .
C34 H34 0.9300 .
C35 C36 1.40(2) .
C35 H35 0.9300 .
C36 H36 0.9300 .
C37 O18 1.256(15) .
C37 O17' 1.27(2) .
C37 O17 1.40(3) .
C37 C38 1.507(15) .
C38 C39 1.3900 .
C38 C43 1.3900 .
C39 C40 1.3900 .
C39 H39 0.9300 .
C40 C41 1.3900 .
C40 H40 0.9300 .
C41 C42 1.3900 .
C41 H41 0.9300 .
C42 C43 1.3900 .
C42 H42 0.9300 .
C43 H43 0.9300 .
C44 O18 1.407(10) .
C44 C46 1.509(14) .
C44 C45 1.532(11) .
C44 H44 0.9800 .
C45 O20 1.254(10) .
C45 O19 1.257(10) .
C46 O24 1.407(12) .
C46 C47 1.550(11) .
C46 H46 0.9800 .
C47 O21 1.207(12) .
C47 O22 1.264(12) .
C48 O23 1.222(16) .
C48 O24 1.336(15) .
C48 C49 1.48(2) .
C49 C54 1.381(10) .
C49 C50 1.388(10) .
C50 C51 1.401(10) .
C50 H50 0.9300 .
C51 C52 1.369(10) .
C51 H51 0.9300 .
C52 C53 1.375(10) .
C52 H52 0.9300 .
C53 C54 1.399(10) .
C53 H53 0.9300 .
C54 H54 0.9300 .
C55 O28 1.41(3) .
C55 H55A 0.9600 .
C55 H55B 0.9600 .
C55 H55C 0.9600 .
C56 O27 1.32(2) .
C56 H56A 0.9600 .
C56 H56B 0.9600 .
C56 H56C 0.9600 .
C57 O30 1.406(19) .
C57 H57A 0.9600 .
C57 H57B 0.9600 .
C57 H57C 0.9600 .
C58 O25 1.366(19) .
C58 H58A 0.9600 .
C58 H58B 0.9600 .
C58 H58C 0.9600 .
O3 Ce1 2.601(7) .
O4 Ce2 2.484(6) .
O4 Ce1 2.739(6) .
O5 Ce1 2.433(7) 1_455
O11 Ce1 2.421(9) .
O12 Ce2 2.488(7) .
O13 Ce2 2.500(7) .
O17 O17' 1.17(2) .
O19 Ce2 2.422(5) 1_655
O21 Ce2 2.576(6) .
O22 Ce1 2.469(6) .
O22 Ce2 2.809(6) .
O25 Ce1 2.514(8) .
O26 Ce1 2.538(10) .
O27 Ce1 2.628(9) .
O28 Ce2 2.502(8) .
O29 Ce2 2.561(7) .
O30 Ce2 2.569(8) .
O31 Ce1 2.537(9) .
Ce1 O5 2.433(7) 1_655
Ce2 O19 2.422(5) 1_455
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 0.164 0.205 0.499 148.8 6.9
2 -0.165 0.705 0.501 148.8 6.8
3 0.310 0.661 1.029 132.4 7.9
4 0.689 0.161 0.971 132.5 7.5
