#------------------------------------------------------------------------------
#$Date: 2019-11-29 19:39:25 +0200 (Fri, 29 Nov 2019) $
#$Revision: 244809 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/29/7702919.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_7702919
loop_
_publ_author_name
'She, Shixiong'
'Chen, Yanmei'
'Zaworotko, Michael J.'
'Liu, Wei'
'Cao, Yanyuan'
'Wu, Jian'
'Li, Yahong'
_publ_section_title
;
 Synthesis, structures and magnetic properties of a family of
 nitrate-bridged octanuclear [Na2Ln6] (Ln = Dy, Tb, Gd, Sm) complexes.
;
_journal_issue                   29
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10433
_journal_page_last               10438
_journal_paper_doi               10.1039/c3dt50417d
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety
'C138 H127 N11 Na2 O49 Sm6, 2(NO3),16(H2O), 1(C2H6O)'
_chemical_formula_sum            'C140 H165 N13 Na2 O72 Sm6'
_chemical_formula_weight         4130.03
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2013-02-09
_audit_creation_method
;
  Olex2 1.2
  (compiled 2012.05.09 svn.r2324, GUI svn.r4230)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 104.145(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   28.7428(17)
_cell_length_b                   19.4232(11)
_cell_length_c                   30.7742(18)
_cell_measurement_reflns_used    9334
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.35
_cell_measurement_theta_min      2.37
_cell_volume                     16659.6(17)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  MoKα
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0550
_diffrn_reflns_av_unetI/netI     0.0577
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            79654
_diffrn_reflns_theta_full        28.36
_diffrn_reflns_theta_max         28.36
_diffrn_reflns_theta_min         1.36
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.186
_exptl_absorpt_correction_T_max  0.804
_exptl_absorpt_correction_T_min  0.700
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS;Bruker,2000
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.668
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             8384
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.10
_platon_squeeze_details
;
 ?
;
_refine_diff_density_max         1.282
_refine_diff_density_min         -1.472
_refine_diff_density_rms         0.257
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1037
_refine_ls_number_reflns         20625
_refine_ls_number_restraints     255
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0624
_refine_ls_R_factor_gt           0.0402
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0500P)²+4.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0985
_refine_ls_wR_factor_ref         0.1063
_reflns_number_gt                14500
_reflns_number_total             20625
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c3dt50417d.cif
_cod_data_source_block           x
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_database_code               7702919
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y, -z+1/2'
3 'x+1/2, y+1/2, z'
4 '-x+1/2, y+1/2, -z+1/2'
5 '-x, -y, -z'
6 'x, -y, z-1/2'
7 '-x+1/2, -y+1/2, -z'
8 'x+1/2, -y+1/2, z-1/2'
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
Sm1 Sm 0.438364(7) 0.423737(12) 0.303910(7) 0.03387(6) Uani 1 1 d . A .
Sm2 Sm 0.467747(7) 0.629703(11) 0.297773(6) 0.02963(6) Uani 1 1 d . . .
Sm3 Sm 0.561401(7) 0.773115(12) 0.292565(7) 0.03414(6) Uani 1 1 d . . .
Na1 Na 0.55288(7) 0.35004(10) 0.31522(6) 0.0520(5) Uani 1 1 d . . .
O1 O 0.47717(9) 0.75093(14) 0.28375(9) 0.0343(6) Uani 1 1 d . . .
H1A H 0.4657 0.7759 0.3013 0.041 Uiso 1 1 d R . .
O2 O 0.54368(9) 0.65231(14) 0.28123(8) 0.0311(6) Uani 1 1 d . . .
H2A H 0.5658 0.6274 0.2969 0.037 Uiso 1 1 d R . .
O3 O 0.39943(10) 0.40156(17) 0.22883(10) 0.0454(7) Uani 1 1 d . . .
O4 O 0.35608(13) 0.3574(2) 0.16632(11) 0.0666(11) Uani 1 1 d . . .
O5 O 0.47478(10) 0.31842(16) 0.31794(10) 0.0444(7) Uani 1 1 d . . .
O6 O 0.55108(12) 0.26560(18) 0.37235(13) 0.0624(10) Uani 1 1 d . A .
O7 O 0.5569(2) 0.2482(3) 0.2696(2) 0.144(2) Uani 1 1 d . . .
H7A H 0.5790 0.2426 0.2565 0.217 Uiso 1 1 d R . .
H7B H 0.5468 0.2090 0.2760 0.217 Uiso 1 1 d R . .
O8 O 0.5000 0.4182(2) 0.2500 0.0375(8) Uani 1 2 d SU . .
O9 O 0.46760(9) 0.51656(14) 0.26397(9) 0.0327(6) Uani 1 1 d U A .
O10 O 0.43075(13) 0.39989(18) 0.38221(11) 0.0566(9) Uani 1 1 d . . .
H10A H 0.4046 0.3793 0.3831 0.068 Uiso 1 1 d R A .
O11 O 0.36461(10) 0.47891(17) 0.31228(11) 0.0488(8) Uani 1 1 d . . .
O12 O 0.42867(10) 0.54199(15) 0.33773(9) 0.0391(7) Uani 1 1 d . . .
O13 O 0.38167(10) 0.63681(17) 0.27314(10) 0.0501(8) Uani 1 1 d . . .
O14 O 0.52802(10) 0.56255(15) 0.34885(9) 0.0369(7) Uani 1 1 d . . .
O15 O 0.52177(10) 0.44844(16) 0.35031(10) 0.0412(7) Uani 1 1 d . . .
O16 O 0.48421(10) 0.68245(15) 0.36869(9) 0.0405(7) Uani 1 1 d . . .
O17 O 0.42023(13) 0.78083(19) 0.34646(11) 0.0626(10) Uani 1 1 d . . .
O18 O 0.55551(14) 0.88341(18) 0.25131(13) 0.0727(12) Uani 1 1 d . . .
H18A H 0.5698 0.9203 0.2699 0.109 Uiso 1 1 d R . .
H18B H 0.5237 0.8979 0.2386 0.109 Uiso 0.50 1 d PR . .
H18C H 0.5372 0.8922 0.2262 0.109 Uiso 0.50 1 d PR . .
O19 O 0.37196(10) 0.73493(17) 0.23539(10) 0.0458(8) Uani 1 1 d . . .
O20 O 0.53862(12) 0.84098(17) 0.34701(11) 0.0532(9) Uani 1 1 d . . .
O21 O 0.48857(16) 0.9291(2) 0.33410(14) 0.0811(13) Uani 1 1 d . . .
O22 O 0.59809(10) 0.72431(15) 0.36390(9) 0.0426(7) Uani 1 1 d . . .
O23 O 0.63433(11) 0.60755(16) 0.34250(10) 0.0471(8) Uani 1 1 d . . .
O24 O 0.36491(11) 0.84412(17) 0.18036(11) 0.0502(8) Uani 1 1 d . . .
O25 O 0.39174(14) 0.96812(19) 0.16091(15) 0.0760(12) Uani 1 1 d . . .
N1 N 0.37269(13) 0.32927(19) 0.29615(12) 0.0424(9) Uani 1 1 d . . .
N2 N 0.5000 0.4842(3) 0.2500 0.0400(10) Uani 1 2 d SU . .
N3 N 0.28606(16) 0.4986(3) 0.34333(19) 0.0811(16) Uani 1 1 d . . .
H3A H 0.3046 0.4612 0.3402 0.097 Uiso 1 1 d R . .
H3B H 0.2605 0.4784 0.3533 0.097 Uiso 1 1 d R . .
N4 N 0.29541(12) 0.74881(19) 0.16966(12) 0.0397(8) Uani 1 1 d . . .
H4B H 0.3229 0.7635 0.1847 0.048 Uiso 1 1 calc R . .
N5 N 0.54910(12) 0.61816(19) 0.42995(11) 0.0386(8) Uani 1 1 d . . .
H5A H 0.5345 0.6225 0.4021 0.046 Uiso 0.50 1 calc PR . .
N6 N 0.59608(14) 0.8223(2) 0.42607(12) 0.0479(10) Uani 1 1 d . . .
H6A H 0.5829 0.8057 0.4001 0.057 Uiso 1 1 calc R . .
C1 C 0.31957(16) 0.3715(2) 0.22773(16) 0.0461(11) Uani 1 1 d . . .
C2 C 0.32573(16) 0.3476(2) 0.27074(16) 0.0452(11) Uani 1 1 d . A .
C3 C 0.28669(17) 0.3439(3) 0.28949(18) 0.0540(13) Uani 1 1 d . . .
H3 H 0.2907 0.3272 0.3185 0.065 Uiso 1 1 calc R A .
C4 C 0.24192(19) 0.3647(3) 0.2656(2) 0.0696(17) Uani 1 1 d . A .
H4A H 0.2159 0.3622 0.2785 0.083 Uiso 1 1 calc R . .
C5 C 0.23574(19) 0.3892(3) 0.2227(2) 0.0673(16) Uani 1 1 d . . .
H5C H 0.2056 0.4042 0.2069 0.081 Uiso 1 1 calc R A .
C6 C 0.27431(17) 0.3918(3) 0.20254(18) 0.0593(14) Uani 1 1 d . A .
C7 C 0.36069(16) 0.3757(3) 0.20549(15) 0.0459(11) Uani 1 1 d . . .
C8 C 0.37789(17) 0.2714(2) 0.31637(16) 0.0479(11) Uani 1 1 d . A .
H8A H 0.3505 0.2444 0.3128 0.057 Uiso 1 1 calc R . .
C9 C 0.42177(17) 0.2430(2) 0.34428(16) 0.0456(11) Uani 1 1 d . . .
C10 C 0.46782(17) 0.2677(2) 0.34398(15) 0.0435(11) Uani 1 1 d . A .
C11 C 0.50788(18) 0.2368(2) 0.37348(16) 0.0485(12) Uani 1 1 d . . .
C12 C 0.5023(2) 0.1828(3) 0.40075(18) 0.0643(15) Uani 1 1 d . A .
H12 H 0.5292 0.1632 0.4198 0.077 Uiso 1 1 calc R . .
C13 C 0.4570(2) 0.1570(3) 0.4003(2) 0.0681(16) Uani 1 1 d . . .
H13 H 0.4535 0.1201 0.4184 0.082 Uiso 1 1 calc R A .
C14 C 0.4176(2) 0.1875(3) 0.37237(17) 0.0588(14) Uani 1 1 d . A .
H14 H 0.3872 0.1708 0.3721 0.071 Uiso 1 1 calc R . .
C15 C 0.5931(2) 0.2408(4) 0.4023(3) 0.111(3) Uani 1 1 d . . .
H15A H 0.5962 0.1923 0.3976 0.166 Uiso 1 1 calc R A .
H15B H 0.5911 0.2487 0.4326 0.166 Uiso 1 1 calc R . .
H15C H 0.6205 0.2645 0.3971 0.166 Uiso 1 1 calc R . .
C16 C 0.4691(4) 0.3890(6) 0.4218(3) 0.063(3) Uani 0.669(17) 1 d PU A 1
H16A H 0.4989 0.3803 0.4133 0.075 Uiso 0.669(17) 1 calc PR A 1
H16B H 0.4620 0.3493 0.4382 0.075 Uiso 0.669(17) 1 calc PR A 1
C17 C 0.4742(4) 0.4514(6) 0.4507(4) 0.083(4) Uani 0.669(17) 1 d PU A 1
H17C H 0.4769 0.4914 0.4332 0.125 Uiso 0.669(17) 1 calc PR A 1
H17D H 0.5025 0.4472 0.4748 0.125 Uiso 0.669(17) 1 calc PR A 1
H17E H 0.4466 0.4558 0.4628 0.125 Uiso 0.669(17) 1 calc PR A 1
C16B C 0.4558(9) 0.4311(14) 0.4238(8) 0.073(6) Uani 0.331(17) 1 d PU A 2
H16C H 0.4340 0.4365 0.4432 0.088 Uiso 0.331(17) 1 calc PR A 2
H16D H 0.4671 0.4764 0.4180 0.088 Uiso 0.331(17) 1 calc PR A 2
C17B C 0.4964(10) 0.3883(14) 0.4459(8) 0.088(7) Uani 0.331(17) 1 d PU A 2
H17A H 0.5100 0.4060 0.4754 0.131 Uiso 0.331(17) 1 calc PR A 2
H17B H 0.5202 0.3889 0.4288 0.131 Uiso 0.331(17) 1 calc PR A 2
H17F H 0.4857 0.3419 0.4481 0.131 Uiso 0.331(17) 1 calc PR A 2
C18 C 0.36045(17) 0.5631(3) 0.36758(17) 0.0487(12) Uani 1 1 d . . .
C19 C 0.31340(19) 0.5477(3) 0.37039(19) 0.0586(14) Uani 1 1 d . A .
C20 C 0.2940(2) 0.5857(3) 0.4001(2) 0.0772(19) Uani 1 1 d . . .
H20 H 0.2628 0.5766 0.4018 0.093 Uiso 1 1 calc R A .
C21 C 0.3192(3) 0.6352(4) 0.4266(3) 0.089(2) Uani 1 1 d . A .
H21 H 0.3051 0.6588 0.4464 0.107 Uiso 1 1 calc R . .
C22 C 0.3651(3) 0.6512(4) 0.4248(2) 0.094(2) Uani 1 1 d . . .
H22 H 0.3825 0.6851 0.4431 0.113 Uiso 1 1 calc R A .
C23 C 0.3848(2) 0.6146(3) 0.3945(2) 0.0720(17) Uani 1 1 d . A .
H23 H 0.4157 0.6255 0.3924 0.086 Uiso 1 1 calc R . .
C24 C 0.38483(15) 0.5270(2) 0.33713(15) 0.0400(10) Uani 1 1 d . A .
C25 C 0.30543(14) 0.6590(2) 0.22565(15) 0.0427(11) Uani 1 1 d . . .
C26 C 0.27720(15) 0.6914(2) 0.18739(15) 0.0426(11) Uani 1 1 d . A .
C27 C 0.23183(17) 0.6656(3) 0.16708(18) 0.0584(14) Uani 1 1 d . . .
H27 H 0.2138 0.6859 0.1410 0.070 Uiso 1 1 calc R A .
C28 C 0.21365(19) 0.6103(3) 0.1854(2) 0.0729(17) Uani 1 1 d . A .
H28 H 0.1834 0.5933 0.1716 0.087 Uiso 1 1 calc R . .
C29 C 0.24033(19) 0.5795(3) 0.2243(2) 0.0747(18) Uani 1 1 d . . .
H29 H 0.2277 0.5433 0.2376 0.090 Uiso 1 1 calc R A .
C30 C 0.28628(18) 0.6039(3) 0.24315(19) 0.0626(15) Uani 1 1 d . A .
H30 H 0.3047 0.5820 0.2685 0.075 Uiso 1 1 calc R . .
C31 C 0.35668(15) 0.6784(3) 0.24670(15) 0.0430(11) Uani 1 1 d . A .
C32 C 0.57519(14) 0.5042(2) 0.41143(14) 0.0405(10) Uani 1 1 d . . .
C33 C 0.58061(15) 0.5602(2) 0.44128(14) 0.0411(10) Uani 1 1 d . A .
C34 C 0.61539(17) 0.5578(3) 0.48174(16) 0.0573(14) Uani 1 1 d . . .
H34 H 0.6194 0.5952 0.5012 0.069 Uiso 1 1 calc R A .
C35 C 0.64342(19) 0.5009(3) 0.49283(18) 0.0706(17) Uani 1 1 d . A .
H35 H 0.6659 0.4991 0.5202 0.085 Uiso 1 1 calc R . .
C36 C 0.6387(2) 0.4465(3) 0.4639(2) 0.0756(18) Uani 1 1 d . . .
H36 H 0.6588 0.4085 0.4713 0.091 Uiso 1 1 calc R A .
C37 C 0.60445(18) 0.4478(3) 0.42394(17) 0.0585(14) Uani 1 1 d . A .
H37 H 0.6010 0.4099 0.4050 0.070 Uiso 1 1 calc R . .
C38 C 0.53868(14) 0.5052(2) 0.36641(13) 0.0350(9) Uani 1 1 d . A .
C39 C 0.54008(17) 0.6653(3) 0.45720(14) 0.0468(11) Uani 1 1 d . A .
H39 H 0.5569 0.6632 0.4871 0.056 Uiso 1 1 calc R . .
C40 C 0.50684(17) 0.7186(2) 0.44429(14) 0.0434(11) Uani 1 1 d . . .
C41 C 0.47950(16) 0.7249(2) 0.39949(14) 0.0393(10) Uani 1 1 d . A .
C42 C 0.44407(16) 0.7786(2) 0.39043(15) 0.0443(11) Uani 1 1 d . A .
C43 C 0.4383(2) 0.8228(3) 0.42288(17) 0.0611(14) Uani 1 1 d . . .
H43 H 0.4161 0.8584 0.4159 0.073 Uiso 1 1 calc R B .
C44 C 0.4656(2) 0.8150(3) 0.46657(18) 0.0685(16) Uani 1 1 d . A .
H44 H 0.4606 0.8446 0.4887 0.082 Uiso 1 1 calc R . .
C45 C 0.4993(2) 0.7652(3) 0.47764(16) 0.0587(14) Uani 1 1 d . A .
H45 H 0.5175 0.7614 0.5070 0.070 Uiso 1 1 calc R . .
C46 C 0.3734(6) 0.8134(9) 0.3365(7) 0.070(5) Uani 0.50 1 d PU B 1
H46A H 0.3578 0.8062 0.3055 0.105 Uiso 0.50 1 calc PR B 1
H46B H 0.3772 0.8619 0.3424 0.105 Uiso 0.50 1 calc PR B 1
H46C H 0.3544 0.7937 0.3550 0.105 Uiso 0.50 1 calc PR B 1
C46B C 0.3856(6) 0.8370(8) 0.3326(7) 0.063(4) Uani 0.50 1 d PU B 2
H46D H 0.3698 0.8318 0.3015 0.094 Uiso 0.50 1 calc PR B 2
H46E H 0.4022 0.8803 0.3371 0.094 Uiso 0.50 1 calc PR B 2
H46F H 0.3623 0.8356 0.3502 0.094 Uiso 0.50 1 calc PR B 2
C47 C 0.53956(19) 0.9170(3) 0.40725(17) 0.0518(12) Uani 1 1 d . . .
C48 C 0.5749(2) 0.8835(3) 0.43822(17) 0.0542(13) Uani 1 1 d . . .
C49 C 0.5903(2) 0.9082(3) 0.48221(19) 0.0740(17) Uani 1 1 d . . .
H49 H 0.6138 0.8848 0.5032 0.089 Uiso 1 1 calc R . .
C50 C 0.5705(3) 0.9670(4) 0.4939(2) 0.088(2) Uani 1 1 d . . .
H50 H 0.5803 0.9836 0.5230 0.105 Uiso 1 1 calc R . .
C51 C 0.5366(3) 1.0015(3) 0.4632(2) 0.088(2) Uani 1 1 d . . .
H51 H 0.5240 1.0422 0.4714 0.106 Uiso 1 1 calc R . .
C52 C 0.5204(2) 0.9771(3) 0.4201(2) 0.0731(17) Uani 1 1 d . . .
H52 H 0.4968 1.0009 0.3996 0.088 Uiso 1 1 calc R . .
C53 C 0.52034(19) 0.8950(3) 0.35924(18) 0.0526(12) Uani 1 1 d . . .
C54 C 0.63285(17) 0.7884(3) 0.44932(15) 0.0486(12) Uani 1 1 d . . .
H54 H 0.6474 0.8053 0.4777 0.058 Uiso 1 1 calc R . .
C55 C 0.65262(16) 0.7283(3) 0.43537(15) 0.0454(11) Uani 1 1 d . . .
C56 C 0.69376(18) 0.6998(3) 0.46502(17) 0.0615(14) Uani 1 1 d . . .
H56 H 0.7063 0.7203 0.4927 0.074 Uiso 1 1 calc R . .
C57 C 0.7149(2) 0.6429(3) 0.45327(19) 0.0715(17) Uani 1 1 d . . .
H57 H 0.7424 0.6252 0.4726 0.086 Uiso 1 1 calc R . .
C58 C 0.69543(17) 0.6102(3) 0.41184(17) 0.0556(13) Uani 1 1 d . . .
H58 H 0.7101 0.5708 0.4044 0.067 Uiso 1 1 calc R . .
C59 C 0.65545(15) 0.6353(2) 0.38241(14) 0.0402(10) Uani 1 1 d . . .
C60 C 0.63362(15) 0.6974(2) 0.39230(13) 0.0383(10) Uani 1 1 d . . .
C61 C 0.6497(2) 0.5403(3) 0.33228(19) 0.0642(15) Uani 1 1 d . . .
H61A H 0.6303 0.5253 0.3039 0.096 Uiso 1 1 calc R . .
H61B H 0.6464 0.5085 0.3552 0.096 Uiso 1 1 calc R . .
H61C H 0.6827 0.5422 0.3309 0.096 Uiso 1 1 calc R . .
C62 C 0.29477(16) 0.8454(3) 0.12051(15) 0.0451(11) Uani 1 1 d . . .
C63 C 0.33864(16) 0.8745(2) 0.14647(16) 0.0449(11) Uani 1 1 d . . .
C64 C 0.35145(19) 0.9416(3) 0.13293(19) 0.0549(13) Uani 1 1 d . . .
C65 C 0.3240(2) 0.9721(3) 0.0951(2) 0.0688(16) Uani 1 1 d . . .
H65 H 0.3329 1.0152 0.0868 0.083 Uiso 1 1 calc R . .
C66 C 0.2833(2) 0.9407(3) 0.0687(2) 0.0724(17) Uani 1 1 d . . .
H66 H 0.2664 0.9620 0.0426 0.087 Uiso 1 1 calc R . .
C67 C 0.26830(19) 0.8798(3) 0.08073(17) 0.0604(14) Uani 1 1 d . . .
H67 H 0.2406 0.8597 0.0632 0.072 Uiso 1 1 calc R . .
C68 C 0.27614(15) 0.7831(3) 0.13315(14) 0.0452(11) Uani 1 1 d . . .
H68 H 0.2484 0.7655 0.1143 0.054 Uiso 1 1 calc R . .
C69 C 0.4047(3) 1.0376(3) 0.1524(3) 0.107(3) Uani 1 1 d . . .
H69A H 0.4332 1.0507 0.1744 0.160 Uiso 1 1 calc R . .
H69B H 0.3790 1.0682 0.1540 0.160 Uiso 1 1 calc R . .
H69C H 0.4106 1.0402 0.1230 0.160 Uiso 1 1 calc R . .
N7 N 0.3576(6) 0.2806(12) 0.4314(7) 0.069(4) Uani 0.50 1 d PDU C 1
O26 O 0.3519(6) 0.3299(9) 0.4055(5) 0.105(5) Uani 0.50 1 d PDU C 1
O27 O 0.3247(6) 0.2391(9) 0.4303(7) 0.088(4) Uani 0.50 1 d PDU C 1
O28 O 0.3957(6) 0.2727(10) 0.4600(7) 0.096(5) Uani 0.50 1 d PDU C 1
N7B N 0.3536(8) 0.2726(13) 0.4313(7) 0.091(5) Uani 0.50 1 d PDU D 2
O26B O 0.3412(7) 0.3061(8) 0.3963(5) 0.105(5) Uani 0.50 1 d PDU D 2
O27B O 0.3879(7) 0.2917(11) 0.4613(7) 0.115(6) Uani 0.50 1 d PDU D 2
O28B O 0.3319(8) 0.2195(10) 0.4366(7) 0.105(5) Uani 0.50 1 d PDU D 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sm Sm -0.1638 3.4418 '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
O3 Sm1 Na1 103.39(8) . .
O3 Sm1 O8 67.40(7) . .
O3 Sm1 O9 77.30(10) . .
O3 Sm1 O10 140.97(11) . .
O3 Sm1 O11 88.11(11) . .
O3 Sm1 O12 119.39(10) . .
O3 Sm1 O15 138.73(10) . .
O3 Sm1 N1 67.64(11) . .
O3 Sm1 N2 74.16(8) . .
O3 Sm1 C24 108.14(12) . .
O5 Sm1 Na1 41.11(8) . .
O5 Sm1 O3 96.18(11) . .
O5 Sm1 O8 75.08(11) . .
O5 Sm1 O9 123.80(9) . .
O5 Sm1 O10 78.32(11) . .
O5 Sm1 O11 137.72(11) . .
O5 Sm1 O12 144.42(10) . .
O5 Sm1 O15 74.66(10) . .
O5 Sm1 N1 71.05(11) . .
O5 Sm1 N2 98.74(11) . .
O5 Sm1 C24 144.95(11) . .
O8 Sm1 Na1 46.38(5) . .
O8 Sm1 N2 25.75(11) . .
O8 Sm1 C24 137.34(12) . .
O9 Sm1 Na1 85.51(7) . .
O9 Sm1 O8 50.57(10) . .
O9 Sm1 O10 137.63(11) . .
O9 Sm1 O11 98.23(10) . .
O9 Sm1 O12 68.17(9) . .
O9 Sm1 O15 75.40(9) . .
O9 Sm1 N1 143.63(10) . .
O9 Sm1 N2 25.33(10) . .
O9 Sm1 C24 86.77(11) . .
O10 Sm1 Na1 97.37(8) . .
O10 Sm1 O8 143.35(9) . .
O10 Sm1 O12 74.50(10) . .
O10 Sm1 O15 77.62(11) . .
O10 Sm1 N1 74.16(12) . .
O10 Sm1 N2 144.76(9) . .
O10 Sm1 C24 66.85(12) . .
O11 Sm1 Na1 168.45(8) . .
O11 Sm1 O8 142.73(10) . .
O11 Sm1 O10 72.49(11) . .
O11 Sm1 O12 51.80(10) . .
O11 Sm1 O15 125.91(10) . .
O11 Sm1 N1 71.96(11) . .
O11 Sm1 N2 122.68(11) . .
O11 Sm1 C24 25.85(11) . .
O12 Sm1 Na1 120.97(7) . .
O12 Sm1 O8 115.88(10) . .
O12 Sm1 N1 121.37(10) . .
O12 Sm1 N2 90.65(11) . .
O12 Sm1 C24 26.75(11) . .
O15 Sm1 Na1 44.39(7) . .
O15 Sm1 O8 71.37(7) . .
O15 Sm1 O12 77.41(9) . .
O15 Sm1 N1 139.05(11) . .
O15 Sm1 N2 67.91(7) . .
O15 Sm1 C24 100.61(11) . .
N1 Sm1 Na1 111.19(9) . .
N1 Sm1 O8 118.95(11) . .
N1 Sm1 N2 138.68(10) . .
N1 Sm1 C24 94.91(12) . .
N2 Sm1 Na1 62.81(7) . .
C24 Sm1 Na1 144.94(10) . .
C24 Sm1 N2 111.76(13) . .
Sm2 Sm2 Sm3 60.756(6) 2_655 2_655
Sm2 Sm2 Sm3 60.120(5) 2_655 .
Sm3 Sm2 Sm3 59.245(7) 2_655 .
O1 Sm2 Sm2 76.56(6) . 2_655
O1 Sm2 Sm3 35.95(6) . .
O1 Sm2 Sm3 35.70(6) . 2_655
O1 Sm2 O9 142.33(9) . .
O1 Sm2 O12 145.80(9) . .
O2 Sm2 Sm2 36.95(6) 2_655 2_655
O2 Sm2 Sm2 37.18(6) . 2_655
O2 Sm2 Sm3 36.37(6) 2_655 2_655
O2 Sm2 Sm3 76.40(6) . 2_655
O2 Sm2 Sm3 75.77(6) 2_655 .
O2 Sm2 Sm3 35.78(6) . .
O2 Sm2 O1 68.72(9) . .
O2 Sm2 O1 68.71(9) 2_655 .
O2 Sm2 O2 70.11(10) . 2_655
O2 Sm2 O9 75.39(9) 2_655 .
O2 Sm2 O9 88.93(9) . .
O2 Sm2 O12 139.83(9) . .
O2 Sm2 O12 130.35(9) 2_655 .
O2 Sm2 O13 147.19(9) . .
O2 Sm2 O14 130.76(9) 2_655 .
O2 Sm2 O14 72.07(9) . .
O9 Sm2 Sm2 67.86(6) . 2_655
O9 Sm2 Sm3 111.41(6) . 2_655
O9 Sm2 Sm3 123.82(6) . .
O9 Sm2 O12 69.10(9) . .
O12 Sm2 Sm2 136.86(7) . 2_655
O12 Sm2 Sm3 142.28(6) . 2_655
O12 Sm2 Sm3 153.68(7) . .
O13 Sm2 Sm2 114.21(8) . 2_655
O13 Sm2 Sm3 73.01(7) . 2_655
O13 Sm2 Sm3 127.73(8) . .
O13 Sm2 O1 92.25(10) . .
O13 Sm2 O2 78.22(9) . 2_655
O13 Sm2 O9 91.31(10) . .
O13 Sm2 O12 69.28(10) . .
O13 Sm2 O14 138.91(10) . .
O14 Sm2 Sm2 95.42(7) . 2_655
O14 Sm2 Sm3 91.14(7) . .
O14 Sm2 Sm3 148.03(7) . 2_655
O14 Sm2 O1 123.17(9) . .
O14 Sm2 O9 73.53(9) . .
O14 Sm2 O12 69.64(9) . .
O16 Sm2 Sm2 133.25(7) . 2_655
O16 Sm2 Sm3 108.14(7) . 2_655
O16 Sm2 Sm3 75.10(7) . .
O16 Sm2 O1 74.68(10) . .
O16 Sm2 O2 143.39(10) . 2_655
O16 Sm2 O2 97.47(9) . .
O16 Sm2 O9 140.33(9) . .
O16 Sm2 O12 81.62(10) . .
O16 Sm2 O13 103.03(11) . .
O16 Sm2 O14 71.46(10) . .
Sm2 Sm3 Sm2 59.124(7) 2_655 .
Sm3 Sm3 Sm2 60.694(5) 2_655 2_655
Sm3 Sm3 Sm2 60.061(6) 2_655 .
O1 Sm3 Sm2 75.86(7) . 2_655
O1 Sm3 Sm2 36.43(7) 2_655 2_655
O1 Sm3 Sm2 36.16(7) . .
O1 Sm3 Sm2 75.62(7) 2_655 .
O1 Sm3 Sm3 36.78(7) 2_655 2_655
O1 Sm3 Sm3 36.25(6) . 2_655
O1 Sm3 O1 69.10(11) 2_655 .
O1 Sm3 O2 68.79(9) . .
O1 Sm3 O2 69.48(9) 2_655 .
O1 Sm3 O18 72.15(11) 2_655 .
O1 Sm3 O18 98.99(11) . .
O1 Sm3 O19 79.07(10) 2_655 2_655
O1 Sm3 O22 146.16(10) 2_655 .
O1 Sm3 O24 125.66(10) 2_655 2_655
O1 Sm3 O24 152.24(10) . 2_655
O2 Sm3 Sm2 36.45(6) . 2_655
O2 Sm3 Sm2 35.64(6) . .
O2 Sm3 Sm3 77.00(6) . 2_655
O2 Sm3 O18 141.59(10) . .
O2 Sm3 O24 136.01(10) . 2_655
O18 Sm3 Sm2 132.63(9) . .
O18 Sm3 Sm2 106.15(9) . 2_655
O18 Sm3 Sm3 73.40(8) . 2_655
O18 Sm3 O24 68.82(11) . 2_655
O19 Sm3 Sm2 64.72(7) 2_655 2_655
O19 Sm3 Sm2 114.38(8) 2_655 .
O19 Sm3 Sm3 115.81(7) 2_655 2_655
O19 Sm3 O1 140.57(10) 2_655 .
O19 Sm3 O2 78.82(10) 2_655 .
O19 Sm3 O18 92.53(13) 2_655 .
O19 Sm3 O24 66.66(11) 2_655 2_655
O20 Sm3 Sm2 149.96(8) . 2_655
O20 Sm3 Sm2 93.21(9) . .
O20 Sm3 Sm3 96.69(8) . 2_655
O20 Sm3 O1 131.49(10) . 2_655
O20 Sm3 O1 74.50(10) . .
O20 Sm3 O2 124.37(11) . .
O20 Sm3 O18 83.34(13) . .
O20 Sm3 O19 144.62(11) . 2_655
O20 Sm3 O22 72.79(11) . .
O20 Sm3 O24 79.23(11) . 2_655
O22 Sm3 Sm2 80.39(7) . .
O22 Sm3 Sm2 110.08(7) . 2_655
O22 Sm3 Sm3 138.75(7) . 2_655
O22 Sm3 O1 103.80(10) . .
O22 Sm3 O2 77.09(9) . .
O22 Sm3 O18 140.80(11) . .
O22 Sm3 O19 89.72(10) . 2_655
O22 Sm3 O24 76.35(11) . 2_655
O24 Sm3 Sm2 156.73(8) 2_655 .
O24 Sm3 Sm2 130.81(8) 2_655 2_655
O24 Sm3 Sm3 142.23(8) 2_655 2_655
Sm1 Na1 Sm1 91.75(4) . 2_655
O3 Na1 Sm1 31.86(8) 2_655 2_655
O3 Na1 Sm1 115.34(10) 2_655 .
O3 Na1 O4 52.92(11) 2_655 2_655
O3 Na1 O6 145.19(14) 2_655 .
O3 Na1 O7 84.15(18) 2_655 .
O3 Na1 O8 69.53(9) 2_655 .
O3 Na1 O15 104.20(13) 2_655 .
O3 Na1 C7 27.41(12) 2_655 2_655
O4 Na1 Sm1 152.11(12) 2_655 .
O4 Na1 Sm1 83.85(9) 2_655 2_655
O4 Na1 O8 121.72(11) 2_655 .
O4 Na1 C7 26.51(11) 2_655 2_655
O5 Na1 Sm1 113.64(10) . 2_655
O5 Na1 Sm1 39.89(8) . .
O5 Na1 O3 145.24(13) . 2_655
O5 Na1 O4 161.32(14) . 2_655
O5 Na1 O6 66.77(12) . .
O5 Na1 O7 89.33(19) . .
O5 Na1 O8 76.96(10) . .
O5 Na1 O15 74.65(12) . .
O5 Na1 C7 168.17(15) . 2_655
O6 Na1 Sm1 99.32(10) . .
O6 Na1 Sm1 158.09(12) . 2_655
O6 Na1 O4 94.56(13) . 2_655
O6 Na1 O7 83.16(19) . .
O6 Na1 O8 143.62(12) . .
O6 Na1 O15 97.64(13) . .
O6 Na1 C7 118.18(15) . 2_655
O7 Na1 Sm1 74.97(15) . 2_655
O7 Na1 Sm1 116.44(17) . .
O7 Na1 O4 89.06(19) . 2_655
O7 Na1 O8 94.00(18) . .
O7 Na1 O15 161.96(19) . .
O7 Na1 C7 80.92(19) . 2_655
O8 Na1 Sm1 42.04(3) . 2_655
O8 Na1 Sm1 49.78(3) . .
O8 Na1 C7 96.93(12) . 2_655
O15 Na1 Sm1 103.57(9) . 2_655
O15 Na1 Sm1 45.56(7) . .
O15 Na1 O4 108.78(13) . 2_655
O15 Na1 O8 74.61(10) . .
O15 Na1 C7 113.85(14) . 2_655
C7 Na1 Sm1 57.40(10) 2_655 2_655
C7 Na1 Sm1 140.85(12) 2_655 .
Sm3 O1 Sm2 107.89(10) . .
Sm3 O1 Sm2 107.86(10) 2_655 .
Sm3 O1 Sm3 106.97(10) 2_655 .
Sm2 O2 Sm2 105.87(9) . 2_655
Sm2 O2 Sm3 108.58(10) . .
Sm3 O2 Sm2 107.17(10) . 2_655
Sm1 O3 Na1 115.90(13) . 2_655
C7 O3 Sm1 140.3(3) . .
C7 O3 Na1 93.4(3) . 2_655
C7 O4 Na1 86.5(3) . 2_655
Sm1 O5 Na1 99.00(12) . .
C10 O5 Sm1 130.8(3) . .
C10 O5 Na1 120.4(3) . .
C11 O6 Na1 118.5(3) . .
C11 O6 C15 118.6(4) . .
C15 O6 Na1 122.7(4) . .
Sm1 O8 Sm1 175.41(17) 2_655 .
Na1 O8 Sm1 98.54(6) . 2_655
Na1 O8 Sm1 98.54(6) 2_655 .
Na1 O8 Sm1 83.84(5) . .
Na1 O8 Sm1 83.84(5) 2_655 2_655
Na1 O8 Na1 118.00(18) 2_655 .
N2 O8 Sm1 87.71(8) . 2_655
N2 O8 Sm1 87.71(8) . .
N2 O8 Na1 121.00(9) . 2_655
N2 O8 Na1 121.00(9) . .
Sm2 O9 Sm1 114.62(10) . .
N2 O9 Sm1 100.0(2) . .
N2 O9 Sm2 131.4(2) . .
C16 O10 Sm1 127.4(4) . .
C16B O10 Sm1 129.2(9) . .
C16B O10 C16 36.8(9) . .
C24 O11 Sm1 96.1(2) . .
Sm2 O12 Sm1 107.57(10) . .
C24 O12 Sm1 89.7(3) . .
C24 O12 Sm2 134.2(3) . .
C31 O13 Sm2 128.9(3) . .
C38 O14 Sm2 145.8(3) . .
Na1 O15 Sm1 90.05(11) . .
C38 O15 Sm1 127.9(3) . .
C38 O15 Na1 134.8(3) . .
C41 O16 Sm2 158.1(3) . .
C42 O17 C46 116.1(9) . .
C42 O17 C46B 117.0(8) . .
C46 O17 C46B 24.0(9) . .
C31 O19 Sm3 136.8(3) . 2_655
C53 O20 Sm3 152.0(3) . .
C60 O22 Sm3 152.6(3) . .
C59 O23 C61 118.0(4) . .
C63 O24 Sm3 144.6(3) . 2_655
C64 O25 C69 117.1(5) . .
C2 N1 Sm1 116.2(3) . .
C8 N1 Sm1 125.5(3) . .
C8 N1 C2 118.0(4) . .
Sm1 N2 Sm1 133.09(18) 2_655 .
O8 N2 Sm1 66.55(9) . .
O8 N2 Sm1 66.55(9) . 2_655
O8 N2 O9 119.4(2) . 2_655
O8 N2 O9 119.4(2) . .
O9 N2 Sm1 165.71(16) 2_655 .
O9 N2 Sm1 54.64(16) . .
O9 N2 Sm1 165.71(16) . 2_655
O9 N2 Sm1 54.64(16) 2_655 2_655
O9 N2 O9 121.3(5) 2_655 .
C68 N4 C26 128.4(4) . .
C39 N5 C33 127.3(4) . .
C54 N6 C48 128.2(4) . .
C2 C1 C6 120.9(4) . .
C2 C1 C7 121.8(4) . .
C6 C1 C7 117.4(4) . .
C1 C2 N1 119.6(4) . .
C1 C2 C3 119.6(4) . .
C3 C2 N1 120.8(4) . .
C4 C3 C2 120.6(5) . .
C5 C4 C3 120.0(5) . .
C4 C5 C6 120.6(5) . .
C5 C6 C1 118.4(5) . .
O3 C7 Na1 59.2(2) . 2_655
O3 C7 C1 116.2(4) . .
O4 C7 Na1 67.0(3) . 2_655
O4 C7 O3 122.5(4) . .
O4 C7 C1 121.3(4) . .
C1 C7 Na1 161.2(3) . 2_655
N1 C8 C9 127.3(4) . .
C10 C9 C8 123.3(4) . .
C14 C9 C8 117.6(4) . .
C14 C9 C10 119.1(5) . .
O5 C10 C9 122.8(4) . .
O5 C10 C11 119.2(4) . .
C9 C10 C11 118.0(4) . .
O6 C11 C10 114.3(4) . .
O6 C11 C12 124.7(5) . .
C12 C11 C10 121.1(5) . .
C11 C12 C13 121.1(5) . .
C14 C13 C12 118.5(5) . .
C13 C14 C9 122.2(5) . .
O10 C16 C17 109.2(11) . .
O10 C16B C17B 110(2) . .
C19 C18 C24 123.3(5) . .
C23 C18 C19 118.2(5) . .
C23 C18 C24 118.5(4) . .
N3 C19 C18 121.6(5) . .
N3 C19 C20 120.2(5) . .
C20 C19 C18 118.1(6) . .
C21 C20 C19 122.2(6) . .
C20 C21 C22 121.0(6) . .
C21 C22 C23 117.6(7) . .
C18 C23 C22 122.8(6) . .
O11 C24 Sm1 58.1(2) . .
O11 C24 O12 118.8(4) . .
O11 C24 C18 121.2(4) . .
O12 C24 Sm1 63.6(2) . .
O12 C24 C18 119.8(4) . .
C18 C24 Sm1 159.8(3) . .
C26 C25 C31 123.6(4) . .
C30 C25 C26 118.2(4) . .
C30 C25 C31 118.0(4) . .
N4 C26 C25 119.3(4) . .
C27 C26 N4 120.7(4) . .
C27 C26 C25 120.0(4) . .
C28 C27 C26 120.4(5) . .
C27 C28 C29 120.3(5) . .
C30 C29 C28 118.7(5) . .
C25 C30 C29 122.3(5) . .
O13 C31 O19 124.1(4) . .
O13 C31 C25 117.9(4) . .
O19 C31 C25 117.9(4) . .
C33 C32 C38 121.8(4) . .
C37 C32 C33 118.0(4) . .
C37 C32 C38 120.2(4) . .
C32 C33 N5 119.1(4) . .
C34 C33 N5 121.1(4) . .
C34 C33 C32 119.9(4) . .
C35 C34 C33 120.2(5) . .
C34 C35 C36 120.4(5) . .
C35 C36 C37 120.2(5) . .
C32 C37 C36 121.3(5) . .
O14 C38 O15 125.7(4) . .
O14 C38 C32 116.7(4) . .
O15 C38 C32 117.6(4) . .
N5 C39 C40 124.3(4) . .
C39 C40 C41 121.3(4) . .
C39 C40 C45 118.6(4) . .
C41 C40 C45 120.0(5) . .
O16 C41 C40 121.9(4) . .
O16 C41 C42 121.2(4) . .
C40 C41 C42 116.8(4) . .
O17 C42 C41 112.2(4) . .
C43 C42 O17 126.1(4) . .
C43 C42 C41 121.6(4) . .
C42 C43 C44 120.1(5) . .
C45 C44 C43 121.5(5) . .
C44 C45 C40 119.9(5) . .
C48 C47 C52 118.6(5) . .
C48 C47 C53 125.2(5) . .
C52 C47 C53 116.2(5) . .
C47 C48 N6 120.2(4) . .
C47 C48 C49 120.9(5) . .
C49 C48 N6 118.9(5) . .
C50 C49 C48 119.2(6) . .
C51 C50 C49 120.4(6) . .
C50 C51 C52 121.1(6) . .
C51 C52 C47 119.9(6) . .
O20 C53 C47 116.5(5) . .
O21 C53 O20 123.6(5) . .
O21 C53 C47 119.9(5) . .
N6 C54 C55 125.8(4) . .
C54 C55 C56 117.5(4) . .
C54 C55 C60 122.5(4) . .
C56 C55 C60 120.0(5) . .
C57 C56 C55 120.4(5) . .
C56 C57 C58 120.2(5) . .
C59 C58 C57 121.5(5) . .
O23 C59 C58 125.6(4) . .
O23 C59 C60 114.2(4) . .
C58 C59 C60 120.1(4) . .
O22 C60 C55 121.2(4) . .
O22 C60 C59 121.2(4) . .
C59 C60 C55 117.6(4) . .
C63 C62 C67 120.1(5) . .
C68 C62 C63 121.6(4) . .
C68 C62 C67 118.3(5) . .
O24 C63 C62 122.6(4) . .
O24 C63 C64 120.9(5) . .
C62 C63 C64 116.5(4) . .
O25 C64 C63 113.3(4) . .
O25 C64 C65 126.6(5) . .
C65 C64 C63 120.1(5) . .
C64 C65 C66 122.2(6) . .
C67 C66 C65 120.5(5) . .
C66 C67 C62 120.3(5) . .
N4 C68 C62 124.2(4) . .
O26 N7 O27 120.7(7) . .
O26 N7 O28 120.8(7) . .
O28 N7 O27 118.4(7) . .
O26B N7B O27B 120.2(7) . .
O26B N7B O28B 120.6(7) . .
O27B N7B O28B 119.2(7) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sm1 Na1 3.5276(18) .
Sm1 O3 2.348(3) .
Sm1 O5 2.290(3) .
Sm1 O8 2.7091(3) .
Sm1 O9 2.444(3) .
Sm1 O10 2.515(3) .
Sm1 O11 2.445(3) .
Sm1 O12 2.565(3) .
Sm1 O15 2.519(3) .
Sm1 N1 2.601(4) .
Sm1 N2 2.951(2) .
Sm1 C24 2.864(4) .
Sm2 Sm2 3.8403(4) 2_655
Sm2 Sm3 3.8796(3) 2_655
Sm2 Sm3 3.9041(3) .
Sm2 O1 2.421(3) .
Sm2 O2 2.400(3) .
Sm2 O2 2.413(3) 2_655
Sm2 O9 2.431(3) .
Sm2 O12 2.520(3) .
Sm2 O13 2.408(3) .
Sm2 O14 2.417(3) .
Sm2 O16 2.352(3) .
Sm3 Sm2 3.8796(3) 2_655
Sm3 Sm3 3.8474(4) 2_655
Sm3 O1 2.408(3) .
Sm3 O1 2.379(3) 2_655
Sm3 O2 2.408(3) .
Sm3 O18 2.475(4) .
Sm3 O19 2.401(3) 2_655
Sm3 O20 2.347(3) .
Sm3 O22 2.387(3) .
Sm3 O24 2.494(3) 2_655
Na1 Sm1 4.0006(19) 2_655
Na1 O3 2.372(4) 2_655
Na1 O4 2.542(4) 2_655
Na1 O5 2.348(3) .
Na1 O6 2.414(4) .
Na1 O7 2.445(6) .
Na1 O8 2.569(3) .
Na1 O15 2.468(4) .
Na1 C7 2.757(5) 2_655
O1 Sm3 2.379(3) 2_655
O2 Sm2 2.413(3) 2_655
O3 Na1 2.372(4) 2_655
O3 C7 1.271(5) .
O4 Na1 2.542(4) 2_655
O4 C7 1.233(5) .
O5 C10 1.316(5) .
O6 C11 1.370(6) .
O6 C15 1.413(6) .
O8 Sm1 2.7091(3) 2_655
O8 Na1 2.569(3) 2_655
O8 N2 1.283(6) .
O9 N2 1.282(3) .
O10 C16 1.445(12) .
O10 C16B 1.44(3) .
O11 C24 1.256(5) .
O12 C24 1.289(5) .
O13 C31 1.243(5) .
O14 C38 1.244(5) .
O15 C38 1.256(5) .
O16 C41 1.289(5) .
O17 C42 1.360(5) .
O17 C46 1.449(17) .
O17 C46B 1.468(16) .
O19 Sm3 2.401(3) 2_655
O19 C31 1.263(5) .
O20 C53 1.270(5) .
O21 C53 1.236(6) .
O22 C60 1.282(5) .
O23 C59 1.343(5) .
O23 C61 1.438(6) .
O24 Sm3 2.494(3) 2_655
O24 C63 1.273(5) .
O25 C64 1.364(6) .
O25 C69 1.441(7) .
N1 C2 1.430(6) .
N1 C8 1.276(6) .
N2 Sm1 2.951(2) 2_655
N2 O9 1.282(3) 2_655
N3 C19 1.379(7) .
N4 C26 1.398(6) .
N4 C68 1.307(5) .
N5 C33 1.433(6) .
N5 C39 1.309(6) .
N6 C48 1.427(6) .
N6 C54 1.301(6) .
C1 C2 1.373(6) .
C1 C6 1.399(6) .
C1 C7 1.506(6) .
C2 C3 1.383(6) .
C3 C4 1.378(7) .
C4 C5 1.373(8) .
C5 C6 1.397(7) .
C7 Na1 2.757(5) 2_655
C8 C9 1.450(6) .
C9 C10 1.410(6) .
C9 C14 1.405(6) .
C10 C11 1.414(6) .
C11 C12 1.377(7) .
C12 C13 1.390(8) .
C13 C14 1.377(7) .
C16 C17 1.489(19) .
C16B C17B 1.46(4) .
C18 C19 1.408(7) .
C18 C23 1.375(7) .
C18 C24 1.478(6) .
C19 C20 1.393(8) .
C20 C21 1.350(9) .
C21 C22 1.370(9) .
C22 C23 1.398(8) .
C25 C26 1.405(6) .
C25 C30 1.374(7) .
C25 C31 1.505(6) .
C26 C27 1.395(6) .
C27 C28 1.374(7) .
C28 C29 1.391(8) .
C29 C30 1.389(7) .
C32 C33 1.408(6) .
C32 C37 1.377(6) .
C32 C38 1.520(5) .
C33 C34 1.394(6) .
C34 C35 1.361(7) .
C35 C36 1.366(8) .
C36 C37 1.376(7) .
C39 C40 1.399(7) .
C40 C41 1.415(6) .
C40 C45 1.424(6) .
C41 C42 1.437(6) .
C42 C43 1.357(6) .
C43 C44 1.389(7) .
C44 C45 1.352(8) .
C47 C48 1.375(7) .
C47 C52 1.388(7) .
C47 C53 1.508(7) .
C48 C49 1.402(7) .
C49 C50 1.363(8) .
C50 C51 1.356(9) .
C51 C52 1.379(8) .
C54 C55 1.411(7) .
C55 C56 1.418(7) .
C55 C60 1.436(6) .
C56 C57 1.353(8) .
C57 C58 1.411(7) .
C58 C59 1.367(6) .
C59 C60 1.426(6) .
C62 C63 1.433(7) .
C62 C67 1.438(6) .
C62 C68 1.415(7) .
C63 C64 1.443(7) .
C64 C65 1.370(7) .
C65 C66 1.392(8) .
C66 C67 1.340(8) .
N7 O26 1.231(7) .
N7 O27 1.238(7) .
N7 O28 1.237(7) .
N7B O26B 1.234(7) .
N7B O27B 1.234(7) .
N7B O28B 1.237(7) .
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 0.001 0.532 0.242 3645.0 506.4
