#------------------------------------------------------------------------------
#$Date: 2016-05-06 03:59:09 +0300 (Fri, 06 May 2016) $
#$Revision: 182657 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/46/7224652.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_7224652
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_formula_moiety         'C58 H47 La2 O31'
_chemical_formula_sum            'C58 H47 La2 O31'
_chemical_formula_weight         1517.78
_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                 102.81(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.4321(19)
_cell_length_b                   23.555(5)
_cell_length_c                   16.669(3)
_cell_measurement_reflns_used    25333
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      3.04
_cell_volume                     3611.2(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  0.0394
_diffrn_reflns_av_unetI/netI     0.0605
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            26944
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.05
_exptl_absorpt_coefficient_mu    1.246
_exptl_absorpt_correction_T_max  0.760
_exptl_absorpt_correction_T_min  0.685
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Higashi, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.396
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1514
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.22
_platon_squeeze_details          ' ?'
_refine_diff_density_max         1.055
_refine_diff_density_min         -0.638
_refine_diff_density_rms         0.097
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.015(19)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     829
_refine_ls_number_reflns         11801
_refine_ls_number_restraints     1053
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0593
_refine_ls_R_factor_gt           0.0497
_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)+(0.0958P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1334
_refine_ls_wR_factor_ref         0.1475
_reflns_number_gt                9993
_reflns_number_total             12711
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6ce00182c2.cif
_cod_data_source_block           1A
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_hydrogen_treatment' value 'CONSTR' changed to 'constr'
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_original_cell_volume        3611.2(12)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7224652
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
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.2880(10) 1.0628(5) 0.0345(7) 0.077(3) Uani 1 1 d U . .
C2 C 0.2526(14) 1.1137(7) -0.0173(9) 0.102(3) Uani 1 1 d U . .
C3 C 0.2138(18) 1.1053(8) -0.1067(10) 0.126(4) Uani 1 1 d U . .
H3 H 0.2050 1.0691 -0.1295 0.151 Uiso 1 1 calc R . .
C4 C 0.191(2) 1.1524(8) -0.1547(12) 0.131(4) Uani 1 1 d U . .
H4 H 0.1701 1.1481 -0.2116 0.157 Uiso 1 1 calc R . .
C5 C 0.199(2) 1.2063(9) -0.1220(13) 0.141(4) Uani 1 1 d U . .
H5 H 0.1706 1.2376 -0.1557 0.169 Uiso 1 1 calc R . .
C6 C 0.2488(19) 1.2128(8) -0.0387(12) 0.129(4) Uani 1 1 d U . .
H6 H 0.2710 1.2491 -0.0177 0.155 Uiso 1 1 calc R . .
C7 C 0.2673(16) 1.1672(6) 0.0155(11) 0.115(4) Uani 1 1 d U . .
H7 H 0.2890 1.1728 0.0721 0.138 Uiso 1 1 calc R . .
C8 C 0.3762(9) 1.0313(4) 0.1717(6) 0.055(2) Uani 1 1 d . . .
H8 H 0.3215 0.9962 0.1555 0.066 Uiso 1 1 calc R . .
C9 C 0.5378(8) 1.0206(4) 0.1747(5) 0.054(2) Uani 1 1 d . . .
C10 C 0.3514(9) 1.0508(3) 0.2540(5) 0.0534(19) Uani 1 1 d . . .
H10 H 0.3915 1.0224 0.2958 0.064 Uiso 1 1 calc R . .
C11 C 0.1906(10) 1.0591(5) 0.2526(7) 0.071(3) Uani 1 1 d . . .
C12 C 0.4511(12) 1.1229(6) 0.3499(8) 0.086(3) Uani 1 1 d U . .
C13 C 0.5044(13) 1.1814(6) 0.3585(9) 0.095(3) Uani 1 1 d U . .
C14 C 0.5330(12) 1.2118(6) 0.2963(9) 0.097(3) Uani 1 1 d U . .
H14 H 0.5190 1.1954 0.2445 0.116 Uiso 1 1 calc R . .
C15 C 0.5845(16) 1.2688(7) 0.3074(11) 0.113(4) Uani 1 1 d U . .
H15 H 0.6078 1.2897 0.2648 0.135 Uiso 1 1 calc R . .
C16 C 0.5971(15) 1.2904(6) 0.3831(11) 0.115(4) Uani 1 1 d U . .
H16 H 0.6236 1.3283 0.3911 0.138 Uiso 1 1 calc R . .
C17 C 0.574(2) 1.2608(8) 0.4487(12) 0.129(4) Uani 1 1 d U . .
H17 H 0.5935 1.2776 0.5005 0.154 Uiso 1 1 calc R . .
C18 C 0.5211(17) 1.2054(7) 0.4388(10) 0.115(3) Uani 1 1 d U . .
H18 H 0.4980 1.1851 0.4820 0.138 Uiso 1 1 calc R . .
C19 C 0.5410(13) 0.8883(7) -0.1141(8) 0.098(3) Uani 1 1 d U . .
C20 C 0.5240(19) 0.9286(8) -0.1804(11) 0.119(4) Uani 1 1 d U . .
C21 C 0.558(2) 0.9117(9) -0.2512(13) 0.140(4) Uani 1 1 d U . .
H21 H 0.5861 0.8746 -0.2587 0.167 Uiso 1 1 calc R . .
C22 C 0.549(2) 0.9525(9) -0.3125(14) 0.150(4) Uani 1 1 d U . .
H22 H 0.5808 0.9420 -0.3595 0.180 Uiso 1 1 calc R . .
C23 C 0.497(2) 1.0083(10) -0.3096(14) 0.154(4) Uani 1 1 d U . .
H23 H 0.4942 1.0338 -0.3526 0.185 Uiso 1 1 calc R . .
C24 C 0.449(2) 1.0238(10) -0.2373(15) 0.160(4) Uani 1 1 d U . .
H24 H 0.4083 1.0590 -0.2317 0.192 Uiso 1 1 calc R . .
C25 C 0.469(2) 0.9803(9) -0.1721(14) 0.147(4) Uani 1 1 d U . .
H25 H 0.4424 0.9891 -0.1231 0.176 Uiso 1 1 calc R . .
C26 C 0.5067(10) 0.8687(4) 0.0192(6) 0.066(2) Uani 1 1 d . . .
H26 H 0.5322 0.8302 0.0051 0.079 Uiso 1 1 calc R . .
C27 C 0.6291(10) 0.8925(6) 0.0892(6) 0.073(3) Uani 1 1 d . . .
C28 C 0.3569(9) 0.8680(4) 0.0398(6) 0.063(2) Uani 1 1 d . . .
H28 H 0.3160 0.9064 0.0346 0.076 Uiso 1 1 calc R . .
C29 C 0.3575(9) 0.8453(4) 0.1232(6) 0.062(2) Uani 1 1 d . . .
C30 C 0.1305(12) 0.8376(4) -0.0387(7) 0.073(3) Uani 1 1 d . . .
C31 C 0.0585(14) 0.8041(5) -0.1128(8) 0.088(3) Uani 1 1 d U . .
C32 C 0.1370(16) 0.7743(6) -0.1629(9) 0.111(4) Uani 1 1 d U . .
H32 H 0.2379 0.7765 -0.1523 0.133 Uiso 1 1 calc R . .
C33 C 0.0622(17) 0.7423(6) -0.2272(9) 0.108(4) Uani 1 1 d U . .
H33 H 0.1118 0.7200 -0.2580 0.129 Uiso 1 1 calc R . .
C34 C -0.0872(17) 0.7435(6) -0.2453(11) 0.119(4) Uani 1 1 d U . .
H34 H -0.1361 0.7241 -0.2919 0.143 Uiso 1 1 calc R . .
C35 C -0.1686(16) 0.7715(7) -0.1990(10) 0.115(4) Uani 1 1 d U . .
H35 H -0.2696 0.7702 -0.2128 0.139 Uiso 1 1 calc R . .
C36 C -0.0941(15) 0.8024(6) -0.1298(10) 0.110(4) Uani 1 1 d U . .
H36 H -0.1452 0.8212 -0.0961 0.132 Uiso 1 1 calc R . .
C37 C 1.1219(17) 0.9550(6) 0.5102(10) 0.106(4) Uani 1 1 d U . .
C38 C 1.0797(11) 0.9482(5) 0.5912(6) 0.106(3) Uani 1 1 d GU . .
C39 C 1.0676(13) 0.8938(4) 0.6214(7) 0.138(4) Uani 1 1 d GU . .
H39 H 1.0862 0.8623 0.5916 0.166 Uiso 1 1 calc R . .
C40 C 1.0277(14) 0.8864(4) 0.6961(8) 0.153(4) Uani 1 1 d GU . .
H40 H 1.0196 0.8501 0.7164 0.183 Uiso 1 1 calc R . .
C41 C 1.0000(14) 0.9335(6) 0.7407(6) 0.144(4) Uani 1 1 d GU . .
H41 H 0.9733 0.9285 0.7907 0.172 Uiso 1 1 calc R . .
C42 C 1.0121(14) 0.9878(5) 0.7105(7) 0.148(4) Uani 1 1 d GU . .
H42 H 0.9936 1.0193 0.7403 0.177 Uiso 1 1 calc R . .
C43 C 1.0520(13) 0.9952(4) 0.6357(7) 0.132(4) Uani 1 1 d GU . .
H43 H 1.0601 1.0315 0.6155 0.159 Uiso 1 1 calc R . .
C44 C 1.1740(8) 0.9174(4) 0.3928(5) 0.0514(18) Uani 1 1 d . . .
H44 H 1.1533 0.9562 0.3723 0.062 Uiso 1 1 calc R . .
C45 C 1.3385(8) 0.9085(3) 0.4099(5) 0.0470(18) Uani 1 1 d . . .
C46 C 1.0948(7) 0.8768(4) 0.3275(5) 0.0500(19) Uani 1 1 d . . .
H46 H 1.1223 0.8858 0.2756 0.060 Uiso 1 1 calc R . .
C47 C 0.9300(7) 0.8817(4) 0.3139(5) 0.0518(19) Uani 1 1 d . . .
C48 C 1.1152(10) 0.7827(5) 0.2883(9) 0.076(3) Uani 1 1 d . . .
C49 C 1.1581(18) 0.7246(7) 0.3142(11) 0.121(4) Uani 1 1 d DU . .
C50 C 1.170(2) 0.6856(7) 0.2536(11) 0.140(4) Uani 1 1 d DU . .
H50 H 1.1501 0.6974 0.1990 0.167 Uiso 1 1 calc R . .
C51 C 1.210(2) 0.6291(7) 0.2718(12) 0.152(5) Uani 1 1 d DU . .
H51 H 1.2277 0.6036 0.2325 0.182 Uiso 1 1 calc R B .
C52 C 1.221(2) 0.6145(9) 0.3526(12) 0.152(5) Uani 1 1 d DU B .
H52 H 1.2485 0.5770 0.3647 0.183 Uiso 1 1 calc R A 1
C53 C 1.200(3) 0.6454(9) 0.4192(13) 0.158(5) Uani 1 1 d DU B 1
H53 H 1.1922 0.6317 0.4705 0.190 Uiso 0.50 1 calc PR B 1
C54 C 1.192(5) 0.7014(12) 0.3925(16) 0.145(6) Uani 0.50 1 d PDU B 1
H54 H 1.2132 0.7281 0.4346 0.174 Uiso 0.50 1 calc PR B 1
C54' C 1.134(4) 0.7117(15) 0.390(2) 0.124(7) Uani 0.50 1 d PU B 2
C55 C 0.576(3) 0.7353(12) 0.3100(16) 0.189(9) Uani 1 1 d U . .
H55A H 0.6575 0.7406 0.3551 0.284 Uiso 1 1 calc R . .
H55B H 0.6047 0.7136 0.2676 0.284 Uiso 1 1 calc R . .
H55C H 0.5003 0.7153 0.3289 0.284 Uiso 1 1 calc R . .
C56 C 0.810(2) 1.1001(8) 0.3313(12) 0.131(6) Uani 1 1 d U . .
H56A H 0.8724 1.1164 0.3790 0.197 Uiso 1 1 calc R . .
H56B H 0.7146 1.0943 0.3419 0.197 Uiso 1 1 calc R . .
H56C H 0.8028 1.1253 0.2853 0.197 Uiso 1 1 calc R . .
C57 C 0.679(3) 0.9953(15) 0.4640(18) 0.223(11) Uani 1 1 d U . .
H57A H 0.7675 1.0056 0.5022 0.335 Uiso 1 1 d R . .
H57B H 0.6282 0.9673 0.4886 0.335 Uiso 1 1 d R . .
H57C H 0.6192 1.0283 0.4502 0.335 Uiso 1 1 d R . .
C58 C 0.8862(19) 0.9972(9) -0.0429(11) 0.130(5) Uani 1 1 d U . .
H58A H 0.9243 0.9596 -0.0302 0.195 Uiso 1 1 calc R . .
H58B H 0.9457 1.0171 -0.0734 0.195 Uiso 1 1 calc R . .
H58C H 0.7886 0.9947 -0.0752 0.195 Uiso 1 1 calc R . .
O1 O 0.3189(6) 1.0755(3) 0.1137(4) 0.0649(16) Uani 1 1 d . . .
O2 O 0.2895(12) 1.0151(4) 0.0119(5) 0.112(3) Uani 1 1 d . . .
O3 O 0.6025(6) 1.0519(3) 0.1323(4) 0.0656(16) Uani 1 1 d . . .
O4 O 0.5990(5) 0.9822(2) 0.2215(4) 0.0515(14) Uani 1 1 d . . .
O5 O 0.1101(6) 1.0171(3) 0.2270(5) 0.075(2) Uani 1 1 d . . .
O6 O 0.1508(10) 1.1057(5) 0.2710(10) 0.158(6) Uani 1 1 d . . .
O7 O 0.4306(7) 1.1026(3) 0.2729(4) 0.0668(16) Uani 1 1 d . . .
O8 O 0.4227(13) 1.0952(5) 0.4052(8) 0.131(4) Uani 1 1 d U . .
O9 O 0.5761(15) 0.8400(6) -0.1203(9) 0.146(4) Uani 1 1 d U . .
O10 O 0.4926(10) 0.9040(3) -0.0506(5) 0.093(2) Uani 1 1 d . . .
O11 O 0.6959(11) 0.9360(4) 0.0756(6) 0.106(3) Uani 1 1 d . . .
O12 O 0.6521(7) 0.8646(3) 0.1552(5) 0.0720(19) Uani 1 1 d . . .
O13 O 0.3731(6) 0.8794(3) 0.1804(4) 0.0648(16) Uani 1 1 d . . .
O14 O 0.3509(9) 0.7916(3) 0.1319(5) 0.086(2) Uani 1 1 d . . .
O15 O 0.0711(9) 0.8654(5) 0.0005(6) 0.122(4) Uani 1 1 d . . .
O16 O 0.2757(8) 0.8324(3) -0.0258(4) 0.0764(19) Uani 1 1 d . . .
O17 O 1.077(2) 1.0068(9) 0.4690(13) 0.113(6) Uani 0.50 1 d PU . .
O17' O 1.2098(17) 0.9944(7) 0.5084(9) 0.081(4) Uani 0.50 1 d PU . .
O18 O 1.1198(6) 0.9114(2) 0.4654(4) 0.0540(13) Uani 1 1 d . . .
O19 O 1.3947(6) 0.9179(3) 0.3494(4) 0.0571(15) Uani 1 1 d . . .
O20 O 1.4046(6) 0.8941(4) 0.4802(4) 0.079(2) Uani 1 1 d . . .
O21 O 0.8568(6) 0.8435(3) 0.3330(5) 0.0649(17) Uani 1 1 d . . .
O22 O 0.8783(5) 0.9284(2) 0.2828(4) 0.0537(13) Uani 1 1 d . . .
O23 O 1.0625(10) 0.7988(4) 0.2188(7) 0.099(3) Uani 1 1 d . . .
O24 O 1.1414(6) 0.8203(3) 0.3504(5) 0.0674(18) Uani 1 1 d . . .
O25 O 0.8862(10) 1.0254(4) 0.0277(6) 0.108(3) Uani 1 1 d . . .
O26 O 1.0146(11) 0.9197(5) 0.1316(7) 0.115(3) Uani 1 1 d U . .
O27 O 0.8646(8) 1.0496(3) 0.3138(6) 0.089(2) Uani 1 1 d . . .
O28 O 0.5249(10) 0.7864(3) 0.2797(6) 0.103(3) Uani 1 1 d . . .
O29 O 0.6406(6) 0.8496(3) 0.4404(4) 0.0724(18) Uani 1 1 d . . .
O30 O 0.7092(9) 0.9673(4) 0.3958(5) 0.086(2) Uani 1 1 d . . .
O31 O 0.8893(9) 1.1061(4) 0.1564(7) 0.109(3) Uani 1 1 d . . .
La1 La 0.85364(4) 0.999319(19) 0.17023(3) 0.05187(14) Uani 1 1 d . . .
La2 La 0.60122(4) 0.888588(16) 0.29298(3) 0.04598(12) 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'
La La -0.2871 2.4523 '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 121.2(11) . .
O2 C1 C2 127.0(12) . .
O1 C1 C2 111.8(10) . .
C7 C2 C3 120.7(15) . .
C7 C2 C1 121.7(13) . .
C3 C2 C1 117.4(14) . .
C4 C3 C2 117.5(18) . .
C4 C3 H3 121.3 . .
C2 C3 H3 121.3 . .
C3 C4 C5 122(2) . .
C3 C4 H4 118.9 . .
C5 C4 H4 118.9 . .
C6 C5 C4 119(2) . .
C6 C5 H5 120.6 . .
C4 C5 H5 120.6 . .
C5 C6 C7 122.4(19) . .
C5 C6 H6 118.8 . .
C7 C6 H6 118.8 . .
C2 C7 C6 117.7(17) . .
C2 C7 H7 121.1 . .
C6 C7 H7 121.1 . .
O1 C8 C10 106.2(7) . .
O1 C8 C9 111.2(7) . .
C10 C8 C9 111.9(7) . .
O1 C8 H8 109.2 . .
C10 C8 H8 109.2 . .
C9 C8 H8 109.2 . .
O4 C9 O3 123.8(7) . .
O4 C9 C8 117.2(8) . .
O3 C9 C8 119.0(8) . .
O7 C10 C8 106.3(7) . .
O7 C10 C11 111.3(7) . .
C8 C10 C11 112.2(7) . .
O7 C10 H10 109.0 . .
C8 C10 H10 109.0 . .
C11 C10 H10 109.0 . .
O6 C11 O5 126.4(9) . .
O6 C11 C10 118.2(10) . .
O5 C11 C10 115.3(8) . .
O8 C12 O7 122.0(12) . .
O8 C12 C13 124.3(14) . .
O7 C12 C13 113.7(11) . .
C14 C13 C18 121.1(14) . .
C14 C13 C12 123.6(13) . .
C18 C13 C12 115.3(14) . .
C13 C14 C15 121.8(14) . .
C13 C14 H14 119.1 . .
C15 C14 H14 119.1 . .
C16 C15 C14 115.8(16) . .
C16 C15 H15 122.1 . .
C14 C15 H15 122.1 . .
C15 C16 C17 124.7(16) . .
C15 C16 H16 117.7 . .
C17 C16 H16 117.7 . .
C16 C17 C18 120.1(18) . .
C16 C17 H17 119.9 . .
C18 C17 H17 119.9 . .
C17 C18 C13 116.3(16) . .
C17 C18 H18 121.8 . .
C13 C18 H18 121.8 . .
O9 C19 O10 119.8(16) . .
O9 C19 C20 123.2(14) . .
O10 C19 C20 116.0(15) . .
C25 C20 C21 122(2) . .
C25 C20 C19 120.0(17) . .
C21 C20 C19 118.0(17) . .
C20 C21 C22 117(2) . .
C20 C21 H21 121.6 . .
C22 C21 H21 121.6 . .
C21 C22 C23 126(2) . .
C21 C22 H22 117.2 . .
C23 C22 H22 117.2 . .
C22 C23 C24 117(2) . .
C22 C23 H23 121.7 . .
C24 C23 H23 121.7 . .
C23 C24 C25 116(2) . .
C23 C24 H24 122.1 . .
C25 C24 H24 122.1 . .
C20 C25 C24 123(2) . .
C20 C25 H25 118.6 . .
C24 C25 H25 118.6 . .
O10 C26 C28 105.6(9) . .
O10 C26 C27 109.0(8) . .
C28 C26 C27 113.9(7) . .
O10 C26 H26 109.4 . .
C28 C26 H26 109.4 . .
C27 C26 H26 109.4 . .
O11 C27 O12 126.1(10) . .
O11 C27 C26 118.7(11) . .
O12 C27 C26 115.1(10) . .
O16 C28 C29 112.8(8) . .
O16 C28 C26 101.3(7) . .
C29 C28 C26 113.7(8) . .
O16 C28 H28 109.6 . .
C29 C28 H28 109.6 . .
C26 C28 H28 109.6 . .
O13 C29 O14 123.9(10) . .
O13 C29 C28 117.7(9) . .
O14 C29 C28 118.2(8) . .
O15 C30 O16 124.5(9) . .
O15 C30 C31 125.3(11) . .
O16 C30 C31 110.1(9) . .
C36 C31 C32 120.8(11) . .
C36 C31 C30 116.0(12) . .
C32 C31 C30 123.1(11) . .
C33 C32 C31 119.1(14) . .
C33 C32 H32 120.4 . .
C31 C32 H32 120.4 . .
C32 C33 C34 119.1(15) . .
C32 C33 H33 120.5 . .
C34 C33 H33 120.5 . .
C35 C34 C33 124.1(14) . .
C35 C34 H34 118.0 . .
C33 C34 H34 118.0 . .
C34 C35 C36 117.9(14) . .
C34 C35 H35 121.0 . .
C36 C35 H35 121.0 . .
C31 C36 C35 118.8(15) . .
C31 C36 H36 120.6 . .
C35 C36 H36 120.6 . .
O17' C37 O18 120.9(14) . .
O17' C37 O17 58.5(13) . .
O18 C37 O17 116.7(15) . .
O17' C37 C38 114.3(14) . .
O18 C37 C38 118.0(12) . .
O17 C37 C38 114.8(14) . .
C39 C38 C43 120.0 . .
C39 C38 C37 119.1(9) . .
C43 C38 C37 120.9(9) . .
C40 C39 C38 120.0 . .
C40 C39 H39 120.0 . .
C38 C39 H39 120.0 . .
C39 C40 C41 120.0 . .
C39 C40 H40 120.0 . .
C41 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 109.6(6) . .
O18 C44 C45 111.7(7) . .
C46 C44 C45 111.4(7) . .
O18 C44 H44 108.0 . .
C46 C44 H44 108.0 . .
C45 C44 H44 108.0 . .
O20 C45 O19 126.2(7) . .
O20 C45 C44 119.1(7) . .
O19 C45 C44 114.7(7) . .
O24 C46 C44 108.9(7) . .
O24 C46 C47 110.7(7) . .
C44 C46 C47 112.5(7) . .
O24 C46 H46 108.2 . .
C44 C46 H46 108.2 . .
C47 C46 H46 108.2 . .
O21 C47 O22 124.0(6) . .
O21 C47 C46 121.6(7) . .
O22 C47 C46 114.4(7) . .
O23 C48 O24 119.6(11) . .
O23 C48 C49 127.0(13) . .
O24 C48 C49 113.5(12) . .
C54' C49 C54 25(2) . .
C54' C49 C50 126(2) . .
C54 C49 C50 113(2) . .
C54' C49 C48 112.9(19) . .
C54 C49 C48 129.5(18) . .
C50 C49 C48 117.7(16) . .
C49 C50 C51 122.2(18) . .
C49 C50 H50 118.9 . .
C51 C50 H50 118.9 . .
C52 C51 C50 114.2(19) . .
C52 C51 H51 122.9 . .
C50 C51 H51 122.9 . .
C51 C52 C53 132(2) . .
C51 C52 H52 114.1 . .
C53 C52 H52 114.1 . .
C52 C53 C54 104(3) . .
C52 C53 H53 127.8 . .
C54 C53 H53 127.8 . .
C49 C54 C53 131(3) . .
C49 C54 H54 114.3 . .
C53 C54 H54 114.3 . .
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 109.5 . .
O27 C56 H56B 109.5 . .
H56A C56 H56B 109.5 . .
O27 C56 H56C 109.5 . .
H56A C56 H56C 109.5 . .
H56B C56 H56C 109.5 . .
O30 C57 H57A 110.9 . .
O30 C57 H57B 103.6 . .
H57A C57 H57B 109.5 . .
O30 C57 H57C 113.8 . .
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 118.2(8) . .
C9 O3 La1 96.4(5) . .
C9 O4 La2 152.7(5) . .
C9 O4 La1 90.8(5) . .
La2 O4 La1 111.18(18) . .
C11 O5 La1 137.7(6) . 1_455
C12 O7 C10 118.2(8) . .
C19 O10 C26 121.2(11) . .
C27 O11 La1 130.4(8) . .
C27 O12 La2 130.7(7) . .
C29 O13 La2 124.5(6) . .
C30 O16 C28 114.5(7) . .
O17' O17 C37 54.4(13) . .
C37 O17' O17 67.2(14) . .
C37 O18 C44 117.2(9) . .
C45 O19 La2 140.6(5) . 1_655
C47 O21 La2 100.4(5) . .
C47 O22 La1 148.9(5) . .
C47 O22 La2 88.0(4) . .
La1 O22 La2 109.68(19) . .
C48 O24 C46 114.6(8) . .
C58 O25 La1 136.0(11) . .
C56 O27 La1 130.2(10) . .
C55 O28 La2 138.7(13) . .
C57 O30 La2 139.5(14) . .
O11 La1 O5 140.6(3) . 1_655
O11 La1 O22 91.0(3) . .
O5 La1 O22 84.5(2) 1_655 .
O11 La1 O25 74.0(3) . .
O5 La1 O25 90.4(3) 1_655 .
O22 La1 O25 149.2(3) . .
O11 La1 O31 128.4(4) . .
O5 La1 O31 74.1(2) 1_655 .
O22 La1 O31 137.6(3) . .
O25 La1 O31 68.4(4) . .
O11 La1 O26 72.6(3) . .
O5 La1 O26 68.5(3) 1_655 .
O22 La1 O26 74.8(3) . .
O25 La1 O26 75.1(4) . .
O31 La1 O26 126.6(3) . .
O11 La1 O3 75.1(3) . .
O5 La1 O3 141.3(2) 1_655 .
O22 La1 O3 115.34(18) . .
O25 La1 O3 87.1(3) . .
O31 La1 O3 69.1(2) . .
O26 La1 O3 146.3(3) . .
O11 La1 O27 139.2(3) . .
O5 La1 O27 74.6(3) 1_655 .
O22 La1 O27 68.9(2) . .
O25 La1 O27 138.5(3) . .
O31 La1 O27 70.3(3) . .
O26 La1 O27 129.9(3) . .
O3 La1 O27 81.9(2) . .
O11 La1 O4 70.1(2) . .
O5 La1 O4 140.0(2) 1_655 .
O22 La1 O4 66.96(16) . .
O25 La1 O4 128.4(3) . .
O31 La1 O4 108.3(3) . .
O26 La1 O4 124.9(3) . .
O3 La1 O4 48.74(17) . .
O27 La1 O4 69.3(2) . .
O19 La2 O4 90.64(19) 1_455 .
O19 La2 O28 93.9(3) 1_455 .
O4 La2 O28 146.2(2) . .
O19 La2 O12 138.2(2) 1_455 .
O4 La2 O12 75.3(2) . .
O28 La2 O12 79.2(3) . .
O19 La2 O13 71.97(19) 1_455 .
O4 La2 O13 78.9(2) . .
O28 La2 O13 70.9(3) . .
O12 La2 O13 66.80(19) . .
O19 La2 O29 72.0(2) 1_455 .
O4 La2 O29 138.9(2) . .
O28 La2 O29 73.7(3) . .
O12 La2 O29 141.0(2) . .
O13 La2 O29 126.6(2) . .
O19 La2 O30 76.8(2) 1_455 .
O4 La2 O30 69.1(2) . .
O28 La2 O30 144.4(3) . .
O12 La2 O30 130.0(2) . .
O13 La2 O30 134.5(3) . .
O29 La2 O30 70.7(3) . .
O19 La2 O21 142.6(2) 1_455 .
O4 La2 O21 113.18(18) . .
O28 La2 O21 82.0(3) . .
O12 La2 O21 77.7(2) . .
O13 La2 O21 138.4(2) . .
O29 La2 O21 71.2(2) . .
O30 La2 O21 85.1(3) . .
O19 La2 O22 139.4(2) 1_455 .
O4 La2 O22 65.68(16) . .
O28 La2 O22 124.5(3) . .
O12 La2 O22 69.6(2) . .
O13 La2 O22 129.14(19) . .
O29 La2 O22 103.73(19) . .
O30 La2 O22 64.3(2) . .
O21 La2 O22 47.70(18) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O2 1.185(13) .
C1 O1 1.323(13) .
C1 C2 1.473(19) .
C2 C7 1.37(2) .
C2 C3 1.47(2) .
C3 C4 1.36(2) .
C3 H3 0.9300 .
C4 C5 1.38(2) .
C4 H4 0.9300 .
C5 C6 1.37(2) .
C5 H5 0.9300 .
C6 C7 1.39(2) .
C6 H6 0.9300 .
C7 H7 0.9300 .
C8 O1 1.442(10) .
C8 C10 1.512(13) .
C8 C9 1.535(11) .
C8 H8 0.9800 .
C9 O4 1.251(10) .
C9 O3 1.267(11) .
C10 O7 1.430(10) .
C10 C11 1.524(12) .
C10 H10 0.9800 .
C11 O6 1.220(14) .
C11 O5 1.263(12) .
C12 O8 1.208(15) .
C12 O7 1.341(14) .
C12 C13 1.464(18) .
C13 C14 1.335(19) .
C13 C18 1.43(2) .
C14 C15 1.425(19) .
C14 H14 0.9300 .
C15 C16 1.34(2) .
C15 H15 0.9300 .
C16 C17 1.35(2) .
C16 H16 0.9300 .
C17 C18 1.40(2) .
C17 H17 0.9300 .
C18 H18 0.9300 .
C19 O9 1.195(18) .
C19 O10 1.297(14) .
C19 C20 1.44(2) .
C20 C25 1.34(2) .
C20 C21 1.35(2) .
C21 C22 1.39(3) .
C21 H21 0.9300 .
C22 C23 1.41(3) .
C22 H22 0.9300 .
C23 C24 1.42(3) .
C23 H23 0.9300 .
C24 C25 1.48(3) .
C24 H24 0.9300 .
C25 H25 0.9300 .
C26 O10 1.411(13) .
C26 C28 1.527(13) .
C26 C27 1.552(13) .
C26 H26 0.9800 .
C27 O11 1.249(14) .
C27 O12 1.258(14) .
C28 O16 1.455(10) .
C28 C29 1.487(14) .
C28 H28 0.9800 .
C29 O13 1.230(11) .
C29 O14 1.277(12) .
C30 O15 1.155(12) .
C30 O16 1.344(13) .
C30 C31 1.496(14) .
C31 C36 1.404(19) .
C31 C32 1.418(19) .
C32 C33 1.371(17) .
C32 H32 0.9300 .
C33 C34 1.37(2) .
C33 H33 0.9300 .
C34 C35 1.37(2) .
C34 H34 0.9300 .
C35 C36 1.412(18) .
C35 H35 0.9300 .
C36 H36 0.9300 .
C37 O17' 1.25(2) .
C37 O18 1.268(15) .
C37 O17 1.42(3) .
C37 C38 1.499(17) .
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 1.422(10) .
C44 C46 1.516(12) .
C44 C45 1.529(10) .
C44 H44 0.9800 .
C45 O20 1.247(10) .
C45 O19 1.258(10) .
C46 O24 1.426(10) .
C46 C47 1.525(9) .
C46 H46 0.9800 .
C47 O21 1.217(10) .
C47 O22 1.267(10) .
C48 O23 1.216(14) .
C48 O24 1.344(14) .
C48 C49 1.46(2) .
C49 C54' 1.37(4) .
C49 C54 1.385(10) .
C49 C50 1.387(9) .
C50 C51 1.399(9) .
C50 H50 0.9300 .
C51 C52 1.371(9) .
C51 H51 0.9300 .
C52 C53 1.380(10) .
C52 H52 0.9300 .
C53 C54 1.391(10) .
C53 H53 0.9300 .
C54 H54 0.9300 .
C55 O28 1.35(3) .
C55 H55A 0.9600 .
C55 H55B 0.9600 .
C55 H55C 0.9600 .
C56 O27 1.354(18) .
C56 H56A 0.9600 .
C56 H56B 0.9600 .
C56 H56C 0.9600 .
C57 O30 1.40(3) .
C57 H57A 0.9600 .
C57 H57B 0.9600 .
C57 H57C 0.9599 .
C58 O25 1.351(19) .
C58 H58A 0.9600 .
C58 H58B 0.9600 .
C58 H58C 0.9600 .
O3 La1 2.623(6) .
O4 La2 2.504(5) .
O4 La1 2.752(5) .
O5 La1 2.430(6) 1_455
O11 La1 2.426(8) .
O12 La2 2.513(7) .
O13 La2 2.532(6) .
O17 O17' 1.31(2) .
O19 La2 2.442(6) 1_655
O21 La2 2.583(5) .
O22 La1 2.484(6) .
O22 La2 2.817(5) .
O25 La1 2.538(9) .
O26 La1 2.583(10) .
O27 La1 2.652(8) .
O28 La2 2.508(7) .
O29 La2 2.572(7) .
O30 La2 2.576(7) .
O31 La1 2.554(9) .
La1 O5 2.430(6) 1_655
La2 O19 2.442(6) 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 0.156 0.206 0.493 144.9 5.9
2 -0.156 0.706 0.507 144.9 5.6
3 0.301 0.663 0.030 131.6 7.1
4 0.698 0.163 0.970 131.7 6.9
