#------------------------------------------------------------------------------
#$Date: 2016-05-06 03:59:09 +0300 (Fri, 06 May 2016) $
#$Revision: 182657 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/46/7224655.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_7224655
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         'C57 H45 Nd2 O31'
_chemical_formula_sum            'C57 H45 Nd2 O31'
_chemical_formula_weight         1514.41
_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                 102.70(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.3238(19)
_cell_length_b                   23.424(5)
_cell_length_c                   16.730(3)
_cell_measurement_reflns_used    12370
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      3.04
_cell_volume                     3564.5(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 0.998
_diffrn_measured_fraction_theta_max 0.998
_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     0.0754
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            27892
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.04
_exptl_absorpt_coefficient_mu    1.520
_exptl_absorpt_correction_T_max  0.796
_exptl_absorpt_correction_T_min  0.701
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Higashi, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.411
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1510
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.15
_platon_squeeze_details          ' ?'
_refine_diff_density_max         1.734
_refine_diff_density_min         -0.941
_refine_diff_density_rms         0.122
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     808
_refine_ls_number_reflns         12370
_refine_ls_number_restraints     482
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0759
_refine_ls_R_factor_gt           0.0558
_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)+(0.1044P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1435
_refine_ls_wR_factor_ref         0.1784
_reflns_number_gt                9510
_reflns_number_total             12538
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6ce00182c2.cif
_cod_data_source_block           4A
_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_sg_symbol_H-M      'P 21'
_cod_database_code               7224655
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 0.2891(14) 1.0637(6) 0.0374(10) 0.089(3) Uani 1 1 d U
C2 C 0.2510(18) 1.1133(8) -0.0136(11) 0.112(4) Uani 1 1 d U
C3 C 0.217(2) 1.1058(10) -0.1031(14) 0.135(4) Uani 1 1 d U
H3 H 0.2111 1.0695 -0.1262 0.162 Uiso 1 1 calc R
C4 C 0.194(3) 1.1537(11) -0.1517(16) 0.147(5) Uani 1 1 d U
H4 H 0.1681 1.1495 -0.2083 0.176 Uiso 1 1 calc R
C5 C 0.209(3) 1.2063(11) -0.1192(16) 0.147(5) Uani 1 1 d U
H5 H 0.1920 1.2383 -0.1529 0.176 Uiso 1 1 calc R
C6 C 0.250(3) 1.2126(10) -0.0368(15) 0.143(5) Uani 1 1 d U
H6 H 0.2716 1.2490 -0.0153 0.172 Uiso 1 1 calc R
C7 C 0.261(2) 1.1666(7) 0.0170(14) 0.123(5) Uani 1 1 d U
H7 H 0.2746 1.1727 0.0731 0.147 Uiso 1 1 calc R
C8 C 0.3712(10) 1.0314(5) 0.1735(7) 0.057(2) Uani 1 1 d .
H8 H 0.3137 0.9966 0.1570 0.068 Uiso 1 1 calc R
C9 C 0.5373(10) 1.0182(5) 0.1769(7) 0.058(3) Uani 1 1 d .
C10 C 0.3488(11) 1.0500(4) 0.2551(7) 0.058(2) Uani 1 1 d .
H10 H 0.3857 1.0206 0.2961 0.070 Uiso 1 1 calc R
C11 C 0.1909(11) 1.0628(5) 0.2546(8) 0.068(3) Uani 1 1 d .
C12 C 0.4491(14) 1.1238(6) 0.3519(8) 0.077(3) Uani 1 1 d .
C13 C 0.5097(15) 1.1825(7) 0.3609(10) 0.092(3) Uani 1 1 d U
C14 C 0.5416(16) 1.2103(6) 0.2955(11) 0.097(4) Uani 1 1 d U
H14 H 0.5346 1.1918 0.2456 0.117 Uiso 1 1 calc R
C15 C 0.587(2) 1.2698(8) 0.3060(14) 0.124(5) Uani 1 1 d U
H15 H 0.5989 1.2925 0.2623 0.149 Uiso 1 1 calc R
C16 C 0.611(2) 1.2904(8) 0.3861(14) 0.120(5) Uani 1 1 d U
H16 H 0.6519 1.3267 0.3964 0.144 Uiso 1 1 calc R
C17 C 0.580(2) 1.2607(9) 0.4507(15) 0.135(5) Uani 1 1 d U
H17 H 0.6013 1.2764 0.5030 0.162 Uiso 1 1 calc R
C18 C 0.516(2) 1.2080(8) 0.4382(13) 0.120(4) Uani 1 1 d U
H18 H 0.4796 1.1896 0.4787 0.144 Uiso 1 1 calc R
C19 C 0.5400(16) 0.8849(8) -0.1098(9) 0.093(3) Uani 1 1 d U
C20 C 0.5201(17) 0.9291(8) -0.1748(12) 0.105(4) Uani 1 1 d U
C21 C 0.548(2) 0.9130(10) -0.2471(14) 0.133(4) Uani 1 1 d U
H21 H 0.5792 0.8759 -0.2533 0.160 Uiso 1 1 calc R
C22 C 0.532(3) 0.9489(10) -0.3100(16) 0.149(5) Uani 1 1 d U
H22 H 0.5413 0.9357 -0.3611 0.179 Uiso 1 1 calc R
C23 C 0.500(3) 1.0115(11) -0.2985(16) 0.150(5) Uani 1 1 d U
H23 H 0.5116 1.0397 -0.3355 0.181 Uiso 1 1 calc R
C24 C 0.452(3) 1.0225(10) -0.2300(15) 0.148(5) Uani 1 1 d DU
H24 H 0.4048 1.0569 -0.2250 0.178 Uiso 1 1 calc R
C25 C 0.472(3) 0.9827(9) -0.1661(14) 0.143(5) Uani 1 1 d DU
H25 H 0.4508 0.9934 -0.1163 0.171 Uiso 1 1 calc R
C26 C 0.5114(14) 0.8696(5) 0.0247(8) 0.071(3) Uani 1 1 d .
H26 H 0.5354 0.8308 0.0101 0.085 Uiso 1 1 calc R
C27 C 0.6312(11) 0.8912(6) 0.0952(6) 0.066(3) Uani 1 1 d .
C28 C 0.3551(13) 0.8703(5) 0.0412(7) 0.066(3) Uani 1 1 d .
H28 H 0.3149 0.9091 0.0360 0.080 Uiso 1 1 calc R
C29 C 0.3521(11) 0.8452(5) 0.1263(7) 0.060(3) Uani 1 1 d .
C30 C 0.1241(16) 0.8380(5) -0.0386(9) 0.081(4) Uani 1 1 d .
C31 C 0.0496(16) 0.8050(6) -0.1080(8) 0.081(3) Uani 1 1 d .
C32 C 0.130(2) 0.7754(8) -0.1582(11) 0.111(5) Uani 1 1 d U
H32 H 0.2325 0.7775 -0.1465 0.133 Uiso 1 1 calc R
C33 C 0.056(2) 0.7433(7) -0.2249(11) 0.110(5) Uani 1 1 d U
H33 H 0.1068 0.7233 -0.2582 0.132 Uiso 1 1 calc R
C34 C -0.103(3) 0.7424(7) -0.2398(14) 0.130(7) Uani 1 1 d .
H34 H -0.1554 0.7202 -0.2823 0.156 Uiso 1 1 calc R
C35 C -0.1756(18) 0.7733(9) -0.1932(14) 0.123(7) Uani 1 1 d .
H35 H -0.2777 0.7744 -0.2067 0.148 Uiso 1 1 calc R
C36 C -0.1006(15) 0.8032(7) -0.1257(10) 0.095(4) Uani 1 1 d .
H36 H -0.1525 0.8221 -0.0921 0.114 Uiso 1 1 calc R
C37 C 1.125(2) 0.9549(7) 0.5146(13) 0.111(5) Uani 1 1 d U
C38 C 1.0743(15) 0.9465(7) 0.5909(8) 0.122(4) Uani 1 1 d GU
C39 C 1.0392(17) 0.8924(6) 0.6149(9) 0.155(5) Uani 1 1 d GU
H39 H 1.0458 0.8610 0.5819 0.187 Uiso 1 1 calc R
C40 C 0.9942(19) 0.8853(6) 0.6881(10) 0.173(5) Uani 1 1 d GU
H40 H 0.9707 0.8491 0.7042 0.208 Uiso 1 1 calc R
C41 C 0.9843(18) 0.9322(8) 0.7374(8) 0.162(5) Uani 1 1 d GU
H41 H 0.9541 0.9275 0.7864 0.195 Uiso 1 1 calc R
C42 C 1.0194(18) 0.9863(7) 0.7134(9) 0.165(5) Uani 1 1 d GU
H42 H 1.0128 1.0178 0.7464 0.197 Uiso 1 1 calc R
C43 C 1.0644(17) 0.9935(5) 0.6402(10) 0.157(5) Uani 1 1 d GU
H43 H 1.0879 1.0297 0.6241 0.188 Uiso 1 1 calc R
C44 C 1.1687(10) 0.9180(5) 0.3909(7) 0.060(3) Uani 1 1 d .
H44 H 1.1454 0.9566 0.3692 0.072 Uiso 1 1 calc R
C45 C 1.3362(10) 0.9082(4) 0.4088(6) 0.052(2) Uani 1 1 d .
C46 C 1.0947(9) 0.8748(5) 0.3304(7) 0.056(2) Uani 1 1 d .
H46 H 1.1238 0.8827 0.2787 0.067 Uiso 1 1 calc R
C47 C 0.9262(10) 0.8814(5) 0.3143(7) 0.060(2) Uani 1 1 d .
C48 C 1.1122(13) 0.7794(7) 0.2925(15) 0.103(6) Uani 1 1 d .
C49 C 1.150(3) 0.7231(11) 0.3085(15) 0.155(6) Uani 1 1 d DU
C50 C 1.166(3) 0.6820(11) 0.2509(18) 0.179(6) Uani 1 1 d DU
H50 H 1.1532 0.6922 0.1960 0.215 Uiso 1 1 calc R
C51 C 1.199(3) 0.6256(11) 0.2749(17) 0.180(6) Uani 1 1 d DU
H51 H 1.2159 0.5989 0.2367 0.216 Uiso 1 1 calc R
C52 C 1.208(3) 0.6094(13) 0.3556(16) 0.181(6) Uani 1 1 d DU
H52 H 1.2291 0.5714 0.3695 0.217 Uiso 1 1 calc R
C53 C 1.188(3) 0.6464(11) 0.4165(18) 0.184(6) Uani 1 1 d DU
H53 H 1.1916 0.6355 0.4703 0.220 Uiso 1 1 calc R
C54 C 1.163(3) 0.7022(11) 0.3871(16) 0.169(6) Uani 1 1 d DU
H54 H 1.1525 0.7293 0.4262 0.203 Uiso 1 1 calc R
C55 C 0.586(3) 0.7350(13) 0.3220(18) 0.177(8) Uani 1 1 d U
H55A H 0.6707 0.7223 0.3030 0.265 Uiso 1 1 d R
H55B H 0.5098 0.7068 0.3088 0.265 Uiso 1 1 d R
H55C H 0.6122 0.7403 0.3803 0.265 Uiso 1 1 d R
C57 C 0.675(3) 0.9969(13) 0.4689(14) 0.196(8) Uani 1 1 d DU
H57A H 0.5701 0.9931 0.4592 0.293 Uiso 1 1 d R
H57B H 0.7010 1.0366 0.4734 0.293 Uiso 1 1 d R
H57C H 0.7195 0.9777 0.5189 0.293 Uiso 1 1 d R
C58 C 0.884(2) 1.0017(11) -0.0332(13) 0.139(6) Uani 1 1 d U
H58A H 0.8960 0.9615 -0.0225 0.208 Uiso 1 1 d R
H58B H 0.9641 1.0155 -0.0551 0.208 Uiso 1 1 d R
H58C H 0.7930 1.0081 -0.0722 0.208 Uiso 1 1 d R
O1 O 0.3171(8) 1.0754(3) 0.1166(5) 0.0681(19) Uani 1 1 d .
O2 O 0.2854(14) 1.0149(5) 0.0138(6) 0.116(4) Uani 1 1 d .
O3 O 0.6020(8) 1.0489(4) 0.1353(5) 0.073(2) Uani 1 1 d .
O4 O 0.5966(7) 0.9808(3) 0.2238(5) 0.0564(17) Uani 1 1 d .
O5 O 0.1051(7) 1.0194(3) 0.2341(6) 0.073(2) Uani 1 1 d .
O6 O 0.1462(11) 1.1104(4) 0.2657(9) 0.111(4) Uani 1 1 d .
O7 O 0.4351(8) 1.1021(4) 0.2750(5) 0.073(2) Uani 1 1 d .
O8 O 0.4164(14) 1.0966(5) 0.4070(8) 0.117(4) Uani 1 1 d U
O9 O 0.5576(16) 0.8371(6) -0.1193(9) 0.130(4) Uani 1 1 d U
O10 O 0.5010(12) 0.9056(4) -0.0434(5) 0.089(3) Uani 1 1 d .
O11 O 0.7025(11) 0.9342(4) 0.0841(6) 0.096(3) Uani 1 1 d .
O12 O 0.6481(8) 0.8621(4) 0.1613(5) 0.077(3) Uani 1 1 d .
O13 O 0.3705(7) 0.8811(4) 0.1832(5) 0.070(2) Uani 1 1 d .
O14 O 0.3397(11) 0.7930(4) 0.1333(6) 0.086(2) Uani 1 1 d .
O15 O 0.0670(11) 0.8658(6) 0.0072(8) 0.129(5) Uani 1 1 d .
O16 O 0.2732(9) 0.8337(3) -0.0233(5) 0.072(2) Uani 1 1 d .
O17 O 1.101(4) 1.0077(16) 0.478(2) 0.158(10) Uani 0.50 1 d PU
O17' O 1.199(2) 0.9939(9) 0.5050(12) 0.087(5) Uani 0.50 1 d PU
O18 O 1.1152(7) 0.9102(3) 0.4648(5) 0.0634(19) Uani 1 1 d .
O19 O 1.3907(8) 0.9172(3) 0.3483(5) 0.0646(19) Uani 1 1 d .
O20 O 1.4032(8) 0.8936(5) 0.4803(4) 0.080(2) Uani 1 1 d .
O21 O 0.8518(7) 0.8424(4) 0.3334(5) 0.068(2) Uani 1 1 d .
O22 O 0.8729(7) 0.9281(3) 0.2832(5) 0.0585(17) Uani 1 1 d .
O23 O 1.0582(13) 0.7959(6) 0.2198(10) 0.118(4) Uani 1 1 d .
O24 O 1.1355(9) 0.8190(4) 0.3521(6) 0.080(2) Uani 1 1 d .
O25 O 0.8779(11) 1.0273(4) 0.0380(6) 0.090(3) Uani 1 1 d .
O26 O 1.0163(12) 0.9251(4) 0.1389(6) 0.095(3) Uani 1 1 d .
O27 O 0.8455(13) 1.0468(4) 0.3151(8) 0.109(4) Uani 1 1 d .
O28 O 0.5139(13) 0.7890(4) 0.2843(7) 0.107(3) Uani 1 1 d U
O29 O 0.6400(8) 0.8492(4) 0.4361(5) 0.075(2) Uani 1 1 d .
O30 O 0.7035(11) 0.9656(5) 0.3954(6) 0.097(3) Uani 1 1 d DU
O31 O 0.8842(10) 1.1049(4) 0.1671(9) 0.115(4) Uani 1 1 d .
Nd1 Nd 0.85135(5) 0.99974(2) 0.17633(4) 0.05737(17) Uani 1 1 d .
Nd2 Nd 0.59602(5) 0.88816(2) 0.29316(3) 0.05242(15) 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'
Nd Nd -0.1943 3.0179 '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 120.6(15) . .
O2 C1 C2 125.7(15) . .
O1 C1 C2 113.4(12) . .
C7 C2 C1 122.4(17) . .
C7 C2 C3 118.7(19) . .
C1 C2 C3 118.5(16) . .
C4 C3 C2 118(2) . .
C4 C3 H3 120.8 . .
C2 C3 H3 120.8 . .
C5 C4 C3 121(3) . .
C5 C4 H4 119.3 . .
C3 C4 H4 119.3 . .
C4 C5 C6 120(3) . .
C4 C5 H5 120.2 . .
C6 C5 H5 120.2 . .
C5 C6 C7 123(2) . .
C5 C6 H6 118.7 . .
C7 C6 H6 118.7 . .
C2 C7 C6 119(2) . .
C2 C7 H7 120.6 . .
C6 C7 H7 120.6 . .
O1 C8 C10 107.5(8) . .
O1 C8 C9 111.7(8) . .
C10 C8 C9 111.1(9) . .
O1 C8 H8 108.8 . .
C10 C8 H8 108.8 . .
C9 C8 H8 108.8 . .
O4 C9 O3 124.5(9) . .
O4 C9 C8 117.9(9) . .
O3 C9 C8 117.5(10) . .
O7 C10 C8 105.8(8) . .
O7 C10 C11 109.0(9) . .
C8 C10 C11 112.8(9) . .
O7 C10 H10 109.7 . .
C8 C10 H10 109.7 . .
C11 C10 H10 109.7 . .
O6 C11 O5 123.2(10) . .
O6 C11 C10 123.3(11) . .
O5 C11 C10 113.2(10) . .
O8 C12 O7 122.3(13) . .
O8 C12 C13 124.3(14) . .
O7 C12 C13 113.4(12) . .
C14 C13 C18 124.1(16) . .
C14 C13 C12 120.5(14) . .
C18 C13 C12 115.1(15) . .
C13 C14 C15 118.0(16) . .
C13 C14 H14 121.0 . .
C15 C14 H14 121.0 . .
C16 C15 C14 115.4(19) . .
C16 C15 H15 122.3 . .
C14 C15 H15 122.3 . .
C17 C16 C15 124.2(18) . .
C17 C16 H16 117.9 . .
C15 C16 H16 117.9 . .
C18 C17 C16 120(2) . .
C18 C17 H17 120.0 . .
C16 C17 H17 120.0 . .
C17 C18 C13 117(2) . .
C17 C18 H18 121.5 . .
C13 C18 H18 121.5 . .
O9 C19 O10 122.9(16) . .
O9 C19 C20 125.3(16) . .
O10 C19 C20 110.2(15) . .
C21 C20 C25 119(2) . .
C21 C20 C19 116.5(17) . .
C25 C20 C19 124.0(18) . .
C22 C21 C20 122(2) . .
C22 C21 H21 119.2 . .
C20 C21 H21 119.2 . .
C21 C22 C23 120(2) . .
C21 C22 H22 120.0 . .
C23 C22 H22 120.0 . .
C24 C23 C22 114(2) . .
C24 C23 H23 122.9 . .
C22 C23 H23 122.9 . .
C23 C24 C25 121(2) . .
C23 C24 H24 119.6 . .
C25 C24 H24 119.6 . .
C20 C25 C24 122(2) . .
C20 C25 H25 119.1 . .
C24 C25 H25 119.1 . .
O10 C26 C27 109.7(10) . .
O10 C26 C28 103.9(10) . .
C27 C26 C28 114.9(9) . .
O10 C26 H26 109.4 . .
C27 C26 H26 109.4 . .
C28 C26 H26 109.4 . .
O11 C27 O12 126.4(11) . .
O11 C27 C26 118.6(11) . .
O12 C27 C26 115.0(11) . .
O16 C28 C26 102.9(8) . .
O16 C28 C29 110.2(9) . .
C26 C28 C29 111.7(9) . .
O16 C28 H28 110.6 . .
C26 C28 H28 110.6 . .
C29 C28 H28 110.6 . .
O14 C29 O13 126.3(11) . .
O14 C29 C28 119.0(10) . .
O13 C29 C28 114.6(10) . .
O15 C30 O16 119.5(12) . .
O15 C30 C31 126.6(13) . .
O16 C30 C31 113.8(11) . .
C36 C31 C32 120.4(14) . .
C36 C31 C30 118.8(13) . .
C32 C31 C30 120.8(14) . .
C33 C32 C31 120.0(17) . .
C33 C32 H32 120.0 . .
C31 C32 H32 120.0 . .
C32 C33 C34 116.9(18) . .
C32 C33 H33 121.6 . .
C34 C33 H33 121.6 . .
C35 C34 C33 121.3(16) . .
C35 C34 H34 119.3 . .
C33 C34 H34 119.3 . .
C34 C35 C36 120.9(16) . .
C34 C35 H35 119.5 . .
C36 C35 H35 119.5 . .
C31 C36 C35 120.2(16) . .
C31 C36 H36 119.9 . .
C35 C36 H36 119.9 . .
O17' C37 O18 119.4(19) . .
O17' C37 O17 44.1(16) . .
O18 C37 O17 116(2) . .
O17' C37 C38 122.2(18) . .
O18 C37 C38 116.5(13) . .
O17 C37 C38 117(2) . .
C39 C38 C43 120.0 . .
C39 C38 C37 121.0(12) . .
C43 C38 C37 119.0(12) . .
C40 C39 C38 120.0 . .
C40 C39 H39 120.0 . .
C38 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 . .
C41 C42 C43 120.0 . .
C41 C42 H42 120.0 . .
C43 C42 H42 120.0 . .
C42 C43 C38 120.0 . .
C42 C43 H43 120.0 . .
C38 C43 H43 120.0 . .
O18 C44 C46 107.5(8) . .
O18 C44 C45 109.9(8) . .
C46 C44 C45 109.2(8) . .
O18 C44 H44 110.1 . .
C46 C44 H44 110.1 . .
C45 C44 H44 110.1 . .
O19 C45 O20 127.4(9) . .
O19 C45 C44 113.1(9) . .
O20 C45 C44 119.4(8) . .
O24 C46 C44 113.8(9) . .
O24 C46 C47 110.5(8) . .
C44 C46 C47 110.7(8) . .
O24 C46 H46 107.2 . .
C44 C46 H46 107.2 . .
C47 C46 H46 107.2 . .
O21 C47 O22 123.7(9) . .
O21 C47 C46 119.4(9) . .
O22 C47 C46 116.9(9) . .
O23 C48 O24 117.8(14) . .
O23 C48 C49 121(2) . .
O24 C48 C49 122(2) . .
C48 C49 C54 119(2) . .
C48 C49 C50 126(2) . .
C54 C49 C50 115(3) . .
C49 C50 C51 120(3) . .
C49 C50 H50 119.8 . .
C51 C50 H50 119.8 . .
C52 C51 C50 120(3) . .
C52 C51 H51 120.0 . .
C50 C51 H51 120.0 . .
C53 C52 C51 124(3) . .
C53 C52 H52 118.1 . .
C51 C52 H52 118.1 . .
C52 C53 C54 112(3) . .
C52 C53 H53 124.2 . .
C54 C53 H53 124.2 . .
C49 C54 C53 129(3) . .
C49 C54 H54 115.3 . .
C53 C54 H54 115.3 . .
O28 C55 H55A 116.4 . .
O28 C55 H55B 103.9 . .
H55A C55 H55B 109.5 . .
O28 C55 H55C 107.9 . .
H55A C55 H55C 109.5 . .
H55B C55 H55C 109.5 . .
O30 C57 H57A 99.9 . .
O30 C57 H57B 116.7 . .
H57A C57 H57B 109.5 . .
O30 C57 H57C 111.3 . .
H57A C57 H57C 109.5 . .
H57B C57 H57C 109.5 . .
O25 C58 H58A 107.3 . .
O25 C58 H58B 111.9 . .
H58A C58 H58B 109.5 . .
O25 C58 H58C 109.2 . .
H58A C58 H58C 109.5 . .
H58B C58 H58C 109.5 . .
C1 O1 C8 119.0(10) . .
C9 O3 Nd1 96.5(6) . .
C9 O4 Nd2 152.3(6) . .
C9 O4 Nd1 89.8(6) . .
Nd2 O4 Nd1 112.1(2) . .
C11 O5 Nd1 139.2(6) . 1_455
C12 O7 C10 117.4(9) . .
C19 O10 C26 118.4(12) . .
C27 O11 Nd1 132.6(8) . .
C27 O12 Nd2 129.6(7) . .
C29 O13 Nd2 124.1(7) . .
C30 O16 C28 116.3(9) . .
O17' O17 C37 57(2) . .
O17 O17' C37 79(3) . .
C37 O18 C44 116.5(10) . .
C45 O19 Nd2 140.0(6) . 1_655
C47 O21 Nd2 99.6(6) . .
C47 O22 Nd1 149.5(7) . .
C47 O22 Nd2 88.4(5) . .
Nd1 O22 Nd2 110.4(3) . .
C48 O24 C46 117.8(12) . .
C58 O25 Nd1 138.2(12) . .
C55 O28 Nd2 132.0(14) . .
C57 O30 Nd2 141.5(13) . .
O11 Nd1 O5 139.9(3) . 1_655
O11 Nd1 O22 88.5(3) . .
O5 Nd1 O22 85.5(3) 1_655 .
O11 Nd1 O25 74.1(3) . .
O5 Nd1 O25 92.0(3) 1_655 .
O22 Nd1 O25 149.6(3) . .
O11 Nd1 O31 131.0(4) . .
O5 Nd1 O31 73.2(3) 1_655 .
O22 Nd1 O31 137.5(4) . .
O25 Nd1 O31 69.1(4) . .
O11 Nd1 O26 72.0(4) . .
O5 Nd1 O26 68.1(3) 1_655 .
O22 Nd1 O26 75.2(3) . .
O25 Nd1 O26 75.7(3) . .
O31 Nd1 O26 125.9(4) . .
O11 Nd1 O3 75.6(3) . .
O5 Nd1 O3 141.5(3) 1_655 .
O22 Nd1 O3 115.7(3) . .
O25 Nd1 O3 84.4(3) . .
O31 Nd1 O3 69.8(3) . .
O26 Nd1 O3 145.5(3) . .
O11 Nd1 O27 136.9(3) . .
O5 Nd1 O27 76.7(3) 1_655 .
O22 Nd1 O27 69.4(3) . .
O25 Nd1 O27 139.3(4) . .
O31 Nd1 O27 70.2(4) . .
O26 Nd1 O27 131.3(4) . .
O3 Nd1 O27 81.4(4) . .
O11 Nd1 O4 70.2(3) . .
O5 Nd1 O4 140.1(3) 1_655 .
O22 Nd1 O4 66.8(2) . .
O25 Nd1 O4 126.5(3) . .
O31 Nd1 O4 108.0(3) . .
O26 Nd1 O4 126.1(3) . .
O3 Nd1 O4 49.0(2) . .
O27 Nd1 O4 67.1(3) . .
O19 Nd2 O12 138.9(3) 1_455 .
O19 Nd2 O28 91.6(4) 1_455 .
O12 Nd2 O28 80.1(4) . .
O19 Nd2 O4 90.9(2) 1_455 .
O12 Nd2 O4 76.9(3) . .
O28 Nd2 O4 147.5(3) . .
O19 Nd2 O13 71.7(2) 1_455 .
O12 Nd2 O13 67.5(2) . .
O28 Nd2 O13 71.8(3) . .
O4 Nd2 O13 78.4(3) . .
O19 Nd2 O29 73.3(3) 1_455 .
O12 Nd2 O29 138.5(3) . .
O28 Nd2 O29 72.3(3) . .
O4 Nd2 O29 138.9(3) . .
O13 Nd2 O29 128.2(3) . .
O19 Nd2 O30 76.6(3) 1_455 .
O12 Nd2 O30 131.3(3) . .
O28 Nd2 O30 142.4(3) . .
O4 Nd2 O30 69.3(3) . .
O13 Nd2 O30 133.8(3) . .
O29 Nd2 O30 70.1(3) . .
O19 Nd2 O21 142.4(3) 1_455 .
O12 Nd2 O21 77.0(3) . .
O28 Nd2 O21 83.1(3) . .
O4 Nd2 O21 113.2(2) . .
O13 Nd2 O21 139.1(3) . .
O29 Nd2 O21 69.5(3) . .
O30 Nd2 O21 85.1(3) . .
O19 Nd2 O22 139.1(3) 1_455 .
O12 Nd2 O22 70.0(3) . .
O28 Nd2 O22 126.8(3) . .
O4 Nd2 O22 65.0(2) . .
O13 Nd2 O22 128.7(2) . .
O29 Nd2 O22 102.7(2) . .
O30 Nd2 O22 64.4(3) . .
O21 Nd2 O22 48.3(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O2 1.208(16) .
C1 O1 1.320(17) .
C1 C2 1.44(2) .
C2 C7 1.35(2) .
C2 C3 1.47(3) .
C3 C4 1.38(3) .
C3 H3 0.9300 .
C4 C5 1.34(3) .
C4 H4 0.9300 .
C5 C6 1.35(3) .
C5 H5 0.9300 .
C6 C7 1.39(3) .
C6 H6 0.9300 .
C7 H7 0.9300 .
C8 O1 1.419(13) .
C8 C10 1.491(15) .
C8 C9 1.568(13) .
C8 H8 0.9800 .
C9 O4 1.223(12) .
C9 O3 1.245(13) .
C10 O7 1.459(13) .
C10 C11 1.501(14) .
C10 H10 0.9800 .
C11 O6 1.219(15) .
C11 O5 1.292(14) .
C12 O8 1.212(16) .
C12 O7 1.364(15) .
C12 C13 1.48(2) .
C13 C14 1.36(2) .
C13 C18 1.41(2) .
C14 C15 1.46(2) .
C14 H14 0.9300 .
C15 C16 1.40(3) .
C15 H15 0.9300 .
C16 C17 1.37(3) .
C16 H16 0.9300 .
C17 C18 1.36(3) .
C17 H17 0.9300 .
C18 H18 0.9300 .
C19 O9 1.15(2) .
C19 O10 1.334(16) .
C19 C20 1.48(2) .
C20 C21 1.35(3) .
C20 C25 1.35(3) .
C21 C22 1.33(3) .
C21 H21 0.9300 .
C22 C23 1.52(3) .
C22 H22 0.9300 .
C23 C24 1.34(3) .
C23 H23 0.9300 .
C24 C25 1.401(10) .
C24 H24 0.9300 .
C25 H25 0.9300 .
C26 O10 1.403(14) .
C26 C27 1.521(16) .
C26 C28 1.542(17) .
C26 H26 0.9800 .
C27 O11 1.244(15) .
C27 O12 1.280(15) .
C28 O16 1.455(13) .
C28 C29 1.545(16) .
C28 H28 0.9800 .
C29 O14 1.237(14) .
C29 O13 1.255(13) .
C30 O15 1.214(15) .
C30 O16 1.361(16) .
C30 C31 1.440(18) .
C31 C36 1.367(19) .
C31 C32 1.43(2) .
C32 C33 1.40(2) .
C32 H32 0.9300 .
C33 C34 1.45(3) .
C33 H33 0.9300 .
C34 C35 1.35(3) .
C34 H34 0.9300 .
C35 C36 1.38(2) .
C35 H35 0.9300 .
C36 H36 0.9300 .
C37 O17' 1.17(2) .
C37 O18 1.329(18) .
C37 O17 1.38(4) .
C37 C38 1.47(2) .
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 1.444(13) .
C44 C46 1.488(15) .
C44 C45 1.542(13) .
C44 H44 0.9800 .
C45 O19 1.247(12) .
C45 O20 1.269(12) .
C46 O24 1.388(13) .
C46 C47 1.542(12) .
C46 H46 0.9800 .
C47 O21 1.231(13) .
C47 O22 1.263(13) .
C48 O23 1.27(2) .
C48 O24 1.34(2) .
C48 C49 1.38(3) .
C49 C54 1.383(10) .
C49 C50 1.392(10) .
C50 C51 1.396(10) .
C50 H50 0.9300 .
C51 C52 1.387(10) .
C51 H51 0.9300 .
C52 C53 1.380(10) .
C52 H52 0.9300 .
C53 C54 1.399(10) .
C53 H53 0.9300 .
C54 H54 0.9300 .
C55 O28 1.51(3) .
C55 H55A 0.9600 .
C55 H55B 0.9600 .
C55 H55C 0.9600 .
C57 O30 1.506(10) .
C57 H57A 0.9600 .
C57 H57B 0.9599 .
C57 H57C 0.9600 .
C58 O25 1.35(2) .
C58 H58A 0.9600 .
C58 H58B 0.9600 .
C58 H58C 0.9600 .
O3 Nd1 2.550(7) .
O4 Nd2 2.462(6) .
O4 Nd1 2.702(6) .
O5 Nd1 2.396(7) 1_455
O11 Nd1 2.392(9) .
O12 Nd2 2.439(7) .
O13 Nd2 2.476(7) .
O17 O17' 0.98(3) .
O19 Nd2 2.399(7) 1_655
O21 Nd2 2.566(7) .
O22 Nd1 2.429(7) .
O22 Nd2 2.785(6) .
O25 Nd1 2.467(9) .
O26 Nd1 2.498(9) .
O27 Nd1 2.582(11) .
O28 Nd2 2.439(9) .
O29 Nd2 2.508(8) .
O30 Nd2 2.542(10) .
O31 Nd1 2.492(9) .
Nd1 O5 2.396(7) 1_655
Nd2 O19 2.399(7) 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 0.144 0.196 0.490 157.4 7.6
2 -0.144 0.696 0.510 157.3 7.5
3 0.311 0.664 1.033 128.5 7.5
4 0.689 0.164 0.967 128.5 7.4
