#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/93/4339305.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_4339305
loop_
_publ_author_name
'Natrajan, Louise S.'
'Timmins, Phillipa L.'
'Lunn, Matthew'
'Heath, Sarah L.'
_publ_section_title
;
 Luminescent dinuclear lanthanide complexes of 5-Me-HXTA.
;
_journal_issue                   25
_journal_name_full               'Inorganic chemistry'
_journal_page_first              10877
_journal_page_last               10886
_journal_paper_doi               10.1021/ic701366f
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'C34 H45 N4 Na4 O23.5 Sm2'
_chemical_formula_weight         1278.40
_chemical_name_common            'compound 2'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                99.286(3)
_cell_angle_beta                 99.113(3)
_cell_angle_gamma                108.721(3)
_cell_formula_units_Z            4
_cell_length_a                   17.003(3)
_cell_length_b                   17.453(3)
_cell_length_c                   20.335(3)
_cell_measurement_reflns_used    5524
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.15
_cell_measurement_theta_min      2.79
_cell_volume                     5495.9(16)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.924
_diffrn_measured_fraction_theta_max 0.924
_diffrn_measurement_device_type  'Bruker CCD 1K Area Detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0423
_diffrn_reflns_av_sigmaI/netI    0.0800
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            36826
_diffrn_reflns_theta_full        28.34
_diffrn_reflns_theta_max         28.34
_diffrn_reflns_theta_min         1.30
_exptl_absorpt_coefficient_mu    2.222
_exptl_absorpt_correction_T_max  0.801
_exptl_absorpt_correction_T_min  0.683
_exptl_absorpt_correction_type   semi-empirical
_exptl_absorpt_process_details   'repeated and equivalent reflections'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.545
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             2532
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.13
_refine_diff_density_max         3.555
_refine_diff_density_min         -1.638
_refine_diff_density_rms         0.206
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1235
_refine_ls_number_reflns         25371
_refine_ls_number_restraints     85
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0802
_refine_ls_R_factor_gt           0.0571
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0972P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1626
_refine_ls_wR_factor_ref         0.1738
_reflns_number_gt                17417
_reflns_number_total             25371
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic701366f-file001.cif
_cod_data_source_block           ihs45m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/ACS/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 2281 2013-09-26 08:29:07Z andrius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        5495.9(14)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C34 H45 N4 Na4 O23.50 Sm2'
_cod_database_code               4339305
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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
Sm1 Sm 0.84385(2) 0.014474(19) 0.728944(16) 0.02162(9) Uani 1 1 d . . .
Sm2 Sm 0.75212(2) -0.208946(19) 0.618212(17) 0.02219(9) Uani 1 1 d . . .
Sm3 Sm 0.73905(2) 0.41888(2) 1.253751(17) 0.02605(9) Uani 1 1 d . . .
Sm4 Sm 0.83398(2) 0.379724(19) 1.096361(16) 0.02263(9) Uani 1 1 d . . .
Na1 Na 0.96272(17) 0.27920(17) 0.85462(14) 0.0339(5) Uani 1 1 d U . .
Na2 Na 0.8442(2) 0.36923(18) 0.79333(16) 0.0420(6) Uani 1 1 d U . .
Na3 Na 0.6004(3) 0.1182(4) 0.6044(4) 0.118(2) Uani 1 1 d U . .
Na4 Na 1.0000 0.0000 1.0000 0.0766(16) Uani 1 2 d SU . .
Na5 Na 0.35888(18) -0.45590(18) 0.55046(16) 0.0397(7) Uani 1 1 d U . .
Na6 Na 1.0433(3) 0.5757(4) 1.4557(2) 0.0991(14) Uani 1 1 d U . .
Na7 Na 0.7370(3) -0.1889(4) 0.2823(3) 0.1082(17) Uani 1 1 d U . .
Na8 Na 0.3061(4) 0.2072(4) 1.1550(4) 0.141(3) Uani 1 1 d DU . .
Na9 Na 0.2428(7) 0.3476(7) 1.0832(6) 0.111(4) Uani 0.50 1 d PU . .
N1 N 0.9419(3) 0.1061(3) 0.6625(3) 0.0237(11) Uani 1 1 d . . .
N2 N 0.8713(3) -0.2689(3) 0.6459(3) 0.0284(12) Uani 1 1 d . . .
N4 N 0.6413(3) -0.2109(3) 0.5122(3) 0.0256(12) Uani 1 1 d . . .
N3 N 0.7291(3) 0.0238(3) 0.7991(3) 0.0242(11) Uani 1 1 d . . .
N1A N 0.6247(4) 0.2786(3) 1.2569(3) 0.0299(13) Uani 1 1 d . . .
N2A N 0.9369(3) 0.3033(3) 1.1273(3) 0.0251(12) Uani 1 1 d . . .
N21A N 0.7251(4) 0.3756(4) 0.9890(3) 0.0299(13) Uani 1 1 d . . .
N22A N 0.7638(3) 0.5782(3) 1.2793(3) 0.0256(12) Uani 1 1 d . . .
O1A O 0.7891(3) 0.3264(3) 1.1906(2) 0.0250(10) Uani 1 1 d . . .
O2A O 0.7829(3) 0.3561(3) 1.3422(3) 0.0386(12) Uani 1 1 d . . .
O3A O 0.7700(4) 0.2475(3) 1.3895(3) 0.0469(14) Uani 1 1 d . . .
O4A O 0.5989(3) 0.3924(3) 1.1883(3) 0.0363(12) Uani 1 1 d . A .
O5A O 0.4591(5) 0.3451(5) 1.1768(5) 0.091(2) Uani 1 1 d U A .
O6A O 0.8892(3) 0.3258(3) 1.0037(2) 0.0263(10) Uani 1 1 d . . .
O7A O 0.9302(3) 0.2262(3) 0.9537(2) 0.0360(9) Uani 1 1 d U . .
O8A O 0.9674(3) 0.4678(3) 1.1730(2) 0.0313(11) Uani 1 1 d . . .
O9A O 1.1059(3) 0.4940(3) 1.2146(3) 0.0502(16) Uani 1 1 d . . .
O11A O 0.7609(3) 0.4575(3) 1.1489(2) 0.0264(10) Uani 1 1 d . . .
O12A O 0.8769(3) 0.5009(3) 1.0519(2) 0.0324(11) Uani 1 1 d . . .
O13A O 0.8498(4) 0.5854(3) 0.9881(3) 0.0507(15) Uani 1 1 d . . .
O14A O 0.7271(3) 0.2468(3) 1.0465(2) 0.0352(12) Uani 1 1 d . . .
O15A O 0.6533(4) 0.1507(4) 0.9508(3) 0.0565(16) Uani 1 1 d . . .
O16A O 0.6715(3) 0.4674(3) 1.3400(2) 0.0332(11) Uani 1 1 d . . .
O17A O 0.5944(4) 0.5426(4) 1.3676(3) 0.0554(16) Uani 1 1 d . . .
O18A O 0.8828(3) 0.5075(3) 1.3066(2) 0.0340(11) Uani 1 1 d . . .
O19A O 0.9769(4) 0.6260(4) 1.3705(4) 0.0626(14) Uani 1 1 d U . .
O1 O 0.8783(3) -0.0888(3) 0.6638(2) 0.0260(10) Uani 1 1 d . . .
O4 O 0.9950(3) 0.0606(3) 0.7811(2) 0.0327(11) Uani 1 1 d . . .
O5 O 1.1317(3) 0.1373(3) 0.7906(3) 0.0447(14) Uani 1 1 d . . .
O2 O 0.7697(3) 0.0652(3) 0.6442(2) 0.0293(10) Uani 1 1 d . . .
O3 O 0.7669(4) 0.1690(3) 0.5956(3) 0.0449(13) Uani 1 1 d U . .
O8 O 0.7237(3) -0.3465(3) 0.5511(3) 0.0419(13) Uani 1 1 d . . .
O9 O 0.7748(3) -0.4334(3) 0.4957(3) 0.0504(16) Uani 1 1 d . . .
O6 O 0.7664(3) -0.2411(4) 0.7289(3) 0.0461(14) Uani 1 1 d . . .
O7X O 0.8464(8) -0.2647(7) 0.8162(6) 0.069(3) Uiso 0.600(10) 1 d PU . 1
O7Y O 0.7825(11) -0.3471(11) 0.7769(9) 0.069(3) Uiso 0.400(10) 1 d PU . 2
O10 O 0.7169(3) -0.0985(3) 0.6672(2) 0.0225(9) Uani 1 1 d . . .
O16 O 0.8104(3) -0.1767(3) 0.5241(3) 0.0417(13) Uani 1 1 d . . .
O15 O 0.8022(4) -0.1994(3) 0.4120(3) 0.0615(14) Uani 1 1 d U . .
O17 O 0.6067(3) -0.2810(3) 0.6211(2) 0.0311(11) Uani 1 1 d . . .
O18 O 0.4665(3) -0.3292(3) 0.5796(3) 0.0410(13) Uani 1 1 d U . .
O12 O 0.8610(3) 0.1517(3) 0.7890(2) 0.0316(8) Uani 1 1 d U . .
O11 O 0.7989(3) 0.2432(3) 0.8124(3) 0.0387(8) Uani 1 1 d U . .
O13 O 0.8481(3) -0.0476(3) 0.8256(2) 0.0316(11) Uani 1 1 d . . .
O14 O 0.8479(4) -0.0368(4) 0.9363(3) 0.0550(15) Uani 1 1 d U . .
O1W O 1.1004(3) 0.2856(4) 0.8962(3) 0.0493(12) Uani 1 1 d U . .
O2W O 0.9429(3) 0.4055(3) 0.9050(3) 0.0372(8) Uani 1 1 d U . .
O3W O 0.9827(3) 0.3628(3) 0.7674(3) 0.0388(8) Uani 1 1 d U . .
O4W O 0.6952(4) 0.3718(4) 0.7834(3) 0.0647(16) Uani 1 1 d U . .
O5W O 0.4187(4) -0.5111(4) 0.4655(4) 0.0646(18) Uani 1 1 d U . .
O6W O 1.0556(5) 0.6699(6) 1.5682(4) 0.091(2) Uani 1 1 d U . .
O7W O 1.1950(5) 0.7258(7) 1.4815(4) 0.105(3) Uani 1 1 d U . .
O8W O 1.1076(4) 0.5100(6) 1.5314(3) 0.0781(17) Uani 1 1 d U . .
O9W O 0.5667(6) -0.2264(7) 0.2503(6) 0.142(4) Uani 1 1 d U . .
O10W O 0.9601(8) -0.1391(6) 1.0116(4) 0.128(4) Uani 1 1 d U . .
O11W O 0.1817(10) 0.1967(10) 1.0688(9) 0.087(3) Uani 0.50 1 d PU A 1
O11X O 0.1215(6) 0.1551(9) 1.1060(9) 0.088(3) Uani 0.50 1 d PDU A 2
C1A C 0.7791(4) 0.2458(4) 1.1959(3) 0.0268(14) Uani 1 1 d . . .
C2A C 0.7006(4) 0.1920(4) 1.2012(3) 0.0279(14) Uani 1 1 d . . .
C3A C 0.6936(5) 0.1124(4) 1.2081(4) 0.0376(17) Uani 1 1 d . . .
H3A H 0.6412 0.0766 1.2115 0.045 Uiso 1 1 calc R . .
C4A C 0.7605(5) 0.0840(4) 1.2103(4) 0.0313(15) Uani 1 1 d . . .
C5A C 0.8368(5) 0.1375(4) 1.2034(3) 0.0301(15) Uani 1 1 d . . .
H5A H 0.8824 0.1191 1.2033 0.036 Uiso 1 1 calc R . .
C6A C 0.8479(4) 0.2187(4) 1.1964(3) 0.0260(14) Uani 1 1 d . . .
C7A C 0.7497(6) -0.0038(4) 1.2180(5) 0.046(2) Uani 1 1 d . . .
H7A1 H 0.6909 -0.0389 1.2014 0.068 Uiso 1 1 calc R . .
H7A2 H 0.7675 -0.0032 1.2654 0.068 Uiso 1 1 calc R . .
H7A3 H 0.7840 -0.0248 1.1921 0.068 Uiso 1 1 calc R . .
C8A C 0.6229(4) 0.2170(4) 1.1950(4) 0.0321(16) Uani 1 1 d . . .
H8A1 H 0.6182 0.2409 1.1553 0.038 Uiso 1 1 calc R . .
H8A2 H 0.5726 0.1676 1.1873 0.038 Uiso 1 1 calc R . .
C9A C 0.6451(5) 0.2514(5) 1.3203(4) 0.0388(18) Uani 1 1 d . . .
H9A1 H 0.6251 0.1912 1.3102 0.047 Uiso 1 1 calc R . .
H9A2 H 0.6150 0.2694 1.3527 0.047 Uiso 1 1 calc R . .
C10A C 0.7403(5) 0.2856(4) 1.3529(4) 0.0366(17) Uani 1 1 d . . .
C11A C 0.5399(4) 0.2882(4) 1.2471(4) 0.0371(17) Uani 1 1 d . A .
H11A H 0.5316 0.3112 1.2911 0.044 Uiso 1 1 calc R . .
H11B H 0.4956 0.2341 1.2290 0.044 Uiso 1 1 calc R . .
C12A C 0.5321(5) 0.3447(5) 1.1986(5) 0.0410(19) Uani 1 1 d . . .
C13A C 0.9343(4) 0.2758(4) 1.1924(3) 0.0286(15) Uani 1 1 d . . .
H13A H 0.9530 0.3246 1.2296 0.034 Uiso 1 1 calc R . .
H13B H 0.9746 0.2475 1.1990 0.034 Uiso 1 1 calc R . .
C14A C 0.9214(5) 0.2343(4) 1.0697(3) 0.0294(15) Uani 1 1 d . . .
H14A H 0.8695 0.1893 1.0686 0.035 Uiso 1 1 calc R . .
H14B H 0.9682 0.2138 1.0749 0.035 Uiso 1 1 calc R . .
C15A C 0.9132(4) 0.2636(4) 1.0028(4) 0.0274(14) Uani 1 1 d . . .
C16A C 1.0244(4) 0.3645(4) 1.1357(4) 0.0307(15) Uani 1 1 d . . .
H16A H 1.0354 0.3702 1.0910 0.037 Uiso 1 1 calc R . .
H16B H 1.0659 0.3443 1.1582 0.037 Uiso 1 1 calc R . .
C17A C 1.0346(4) 0.4491(4) 1.1778(4) 0.0307(15) Uani 1 1 d . . .
C21A C 0.7220(4) 0.5051(4) 1.1205(3) 0.0261(14) Uani 1 1 d . . .
C22A C 0.6688(4) 0.4747(4) 1.0539(4) 0.0302(15) Uani 1 1 d . . .
C23A C 0.6288(5) 0.5237(5) 1.0243(4) 0.0380(17) Uani 1 1 d . . .
H23A H 0.5932 0.5025 0.9809 0.046 Uiso 1 1 calc R . .
C24A C 0.6415(5) 0.6035(5) 1.0589(4) 0.0404(18) Uani 1 1 d . . .
C25A C 0.6954(4) 0.6330(4) 1.1272(4) 0.0344(16) Uani 1 1 d . . .
H25A H 0.7038 0.6857 1.1521 0.041 Uiso 1 1 calc R . .
C26A C 0.7344(4) 0.5846(4) 1.1560(3) 0.0281(14) Uani 1 1 d . . .
C27A C 0.5978(6) 0.6570(6) 1.0270(5) 0.057(2) Uani 1 1 d . . .
H27A H 0.5617 0.6705 1.0552 0.086 Uiso 1 1 calc R . .
H27B H 0.5640 0.6268 0.9822 0.086 Uiso 1 1 calc R . .
H27C H 0.6401 0.7071 1.0236 0.086 Uiso 1 1 calc R . .
C28A C 0.6509(4) 0.3883(5) 1.0157(4) 0.0309(15) Uani 1 1 d . . .
H28A H 0.6028 0.3734 0.9774 0.037 Uiso 1 1 calc R . .
H28B H 0.6347 0.3508 1.0457 0.037 Uiso 1 1 calc R . .
C29A C 0.7617(5) 0.4410(5) 0.9536(4) 0.0381(18) Uani 1 1 d . . .
H29A H 0.7170 0.4588 0.9331 0.046 Uiso 1 1 calc R . .
H29B H 0.7837 0.4181 0.9170 0.046 Uiso 1 1 calc R . .
C30A C 0.8341(5) 0.5172(5) 1.0015(4) 0.0323(16) Uani 1 1 d . . .
C31A C 0.6957(5) 0.2917(4) 0.9427(3) 0.0349(16) Uani 1 1 d . . .
H31A H 0.7346 0.2909 0.9127 0.042 Uiso 1 1 calc R . .
H31B H 0.6397 0.2801 0.9145 0.042 Uiso 1 1 calc R . .
C32A C 0.6913(5) 0.2244(5) 0.9834(4) 0.0408(19) Uani 1 1 d . . .
C33A C 0.7935(4) 0.6200(4) 1.2257(3) 0.0274(14) Uani 1 1 d . . .
H33A H 0.8487 0.6166 1.2225 0.033 Uiso 1 1 calc R . .
H33B H 0.8013 0.6783 1.2393 0.033 Uiso 1 1 calc R . .
C34A C 0.6843(5) 0.5867(4) 1.2921(4) 0.0322(16) Uani 1 1 d . . .
H34A H 0.6437 0.5737 1.2489 0.039 Uiso 1 1 calc R . .
H34B H 0.6953 0.6437 1.3147 0.039 Uiso 1 1 calc R . .
C35A C 0.6462(5) 0.5287(4) 1.3367(4) 0.0354(17) Uani 1 1 d . . .
C36A C 0.8331(5) 0.6162(5) 1.3433(4) 0.0357(17) Uani 1 1 d . . .
H36A H 0.8098 0.6041 1.3825 0.043 Uiso 1 1 calc R . .
H36B H 0.8558 0.6760 1.3490 0.043 Uiso 1 1 calc R . .
C37A C 0.9033(5) 0.5821(4) 1.3394(4) 0.0336(16) Uani 1 1 d . . .
C1 C 0.9511(4) -0.0786(4) 0.6410(3) 0.0241(13) Uani 1 1 d . . .
C2 C 0.9858(4) -0.0124(4) 0.6130(3) 0.0238(13) Uani 1 1 d . . .
C3 C 1.0619(4) -0.0039(4) 0.5914(3) 0.0275(14) Uani 1 1 d . . .
H3 H 1.0839 0.0395 0.5705 0.033 Uiso 1 1 calc R . .
C4 C 1.1051(4) -0.0568(4) 0.5998(4) 0.0298(15) Uani 1 1 d . . .
C5 C 1.0689(4) -0.1225(4) 0.6271(3) 0.0282(14) Uani 1 1 d . . .
H5 H 1.0966 -0.1600 0.6321 0.034 Uiso 1 1 calc R . .
C6 C 0.9922(4) -0.1359(4) 0.6478(3) 0.0252(14) Uani 1 1 d . . .
C7 C 1.1894(4) -0.0438(5) 0.5782(4) 0.0396(18) Uani 1 1 d . . .
H7A H 1.2238 0.0142 0.5911 0.059 Uiso 1 1 calc R . .
H7B H 1.1786 -0.0629 0.5295 0.059 Uiso 1 1 calc R . .
H7C H 1.2189 -0.0745 0.6004 0.059 Uiso 1 1 calc R . .
C8 C 0.9390(4) 0.0453(4) 0.5995(3) 0.0262(14) Uani 1 1 d . . .
H8A H 0.8799 0.0124 0.5779 0.031 Uiso 1 1 calc R . .
H8B H 0.9631 0.0762 0.5674 0.031 Uiso 1 1 calc R . .
C10 C 1.0298(4) 0.1500(4) 0.7024(4) 0.0297(15) Uani 1 1 d . . .
H9A H 1.0368 0.2073 0.7209 0.036 Uiso 1 1 calc R . .
H9B H 1.0685 0.1504 0.6721 0.036 Uiso 1 1 calc R . .
C12 C 1.0546(4) 0.1116(4) 0.7614(4) 0.0307(15) Uani 1 1 d . . .
C9 C 0.9027(4) 0.1642(4) 0.6405(4) 0.0309(15) Uani 1 1 d . . .
H11C H 0.9214 0.1791 0.6001 0.037 Uiso 1 1 calc R . .
H11D H 0.9228 0.2145 0.6763 0.037 Uiso 1 1 calc R . .
C11 C 0.8057(4) 0.1297(4) 0.6243(3) 0.0263(14) Uani 1 1 d . . .
C13 C 0.9570(4) -0.2072(4) 0.6812(4) 0.0283(14) Uani 1 1 d . . .
H13C H 0.9969 -0.2363 0.6850 0.034 Uiso 1 1 calc R . .
H13D H 0.9546 -0.1842 0.7272 0.034 Uiso 1 1 calc R . .
C14 C 0.8742(4) -0.3179(4) 0.5814(4) 0.0364(17) Uani 1 1 d . . .
H14C H 0.9055 -0.3541 0.5908 0.044 Uiso 1 1 calc R . .
H14D H 0.9041 -0.2809 0.5554 0.044 Uiso 1 1 calc R . .
C16 C 0.7849(4) -0.3700(4) 0.5394(4) 0.0368(18) Uani 1 1 d . . .
C15 C 0.8425(5) -0.3252(5) 0.6902(5) 0.053(2) Uani 1 1 d . . .
H16C H 0.8895 -0.3395 0.7115 0.063 Uiso 1 1 calc R . .
H16D H 0.7979 -0.3760 0.6633 0.063 Uiso 1 1 calc R . .
C17 C 0.8086(7) -0.2831(9) 0.7452(7) 0.094(5) Uani 1 1 d . . .
C18 C 0.6412(4) -0.0890(4) 0.6515(3) 0.0218(13) Uani 1 1 d . . .
C23 C 0.5986(4) -0.1037(4) 0.5820(3) 0.0265(14) Uani 1 1 d . . .
C22 C 0.5210(4) -0.0913(4) 0.5674(4) 0.0335(16) Uani 1 1 d . . .
H23 H 0.4944 -0.0997 0.5218 0.040 Uiso 1 1 calc R . .
C21 C 0.4815(4) -0.0668(5) 0.6180(4) 0.0355(17) Uani 1 1 d . . .
C20 C 0.5250(4) -0.0530(4) 0.6867(4) 0.0342(17) Uani 1 1 d . . .
H25 H 0.5002 -0.0366 0.7214 0.041 Uiso 1 1 calc R . .
C19 C 0.6041(4) -0.0630(4) 0.7050(3) 0.0260(14) Uani 1 1 d . . .
C24 C 0.3973(5) -0.0551(5) 0.6012(5) 0.047(2) Uani 1 1 d . . .
H27D H 0.3942 -0.0140 0.6374 0.070 Uiso 1 1 calc R . .
H27E H 0.3518 -0.1067 0.5965 0.070 Uiso 1 1 calc R . .
H27F H 0.3921 -0.0369 0.5591 0.070 Uiso 1 1 calc R . .
C30 C 0.6395(4) -0.1245(4) 0.5247(4) 0.0302(15) Uani 1 1 d . . .
H28C H 0.6091 -0.1171 0.4830 0.036 Uiso 1 1 calc R . .
H28D H 0.6976 -0.0853 0.5347 0.036 Uiso 1 1 calc R . .
C31 C 0.6724(5) -0.2267(5) 0.4497(4) 0.0373(17) Uani 1 1 d . . .
H29C H 0.6515 -0.1990 0.4170 0.045 Uiso 1 1 calc R . .
H29D H 0.6493 -0.2859 0.4296 0.045 Uiso 1 1 calc R . .
C33 C 0.7692(4) -0.1968(4) 0.4629(4) 0.0322(16) Uani 1 1 d . . .
C32 C 0.5555(4) -0.2729(4) 0.5071(4) 0.0357(17) Uani 1 1 d . . .
H31C H 0.5479 -0.3233 0.4746 0.043 Uiso 1 1 calc R . .
H31D H 0.5126 -0.2512 0.4897 0.043 Uiso 1 1 calc R . .
C34 C 0.5418(4) -0.2945(4) 0.5758(4) 0.0311(16) Uani 1 1 d . . .
C25 C 0.6479(4) -0.0494(4) 0.7774(3) 0.0299(15) Uani 1 1 d . . .
H33C H 0.6601 -0.0987 0.7838 0.036 Uiso 1 1 calc R . .
H33D H 0.6099 -0.0416 0.8066 0.036 Uiso 1 1 calc R . .
C26 C 0.7141(4) 0.1013(4) 0.7942(4) 0.0313(15) Uani 1 1 d . . .
H34C H 0.6881 0.1166 0.8310 0.038 Uiso 1 1 calc R . .
H34D H 0.6750 0.0928 0.7511 0.038 Uiso 1 1 calc R . .
C28 C 0.7969(5) 0.1710(4) 0.7986(3) 0.0304(15) Uani 1 1 d . . .
C27 C 0.7681(5) 0.0289(4) 0.8721(3) 0.0348(17) Uani 1 1 d . . .
H36C H 0.8017 0.0864 0.8941 0.042 Uiso 1 1 calc R . .
H36D H 0.7230 0.0100 0.8959 0.042 Uiso 1 1 calc R . .
C29 C 0.8238(5) -0.0223(5) 0.8779(4) 0.0360(17) 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'
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
O1 Sm1 O10 69.68(15) . .
O1 Sm1 O13 91.92(16) . .
O10 Sm1 O13 90.98(16) . .
O1 Sm1 O12 157.73(15) . .
O10 Sm1 O12 129.77(15) . .
O13 Sm1 O12 97.79(16) . .
O1 Sm1 O2 103.89(16) . .
O10 Sm1 O2 72.47(15) . .
O13 Sm1 O2 150.89(16) . .
O12 Sm1 O2 76.63(16) . .
O1 Sm1 O4 80.83(16) . .
O10 Sm1 O4 147.46(16) . .
O13 Sm1 O4 76.21(16) . .
O12 Sm1 O4 82.09(17) . .
O2 Sm1 O4 129.86(16) . .
O1 Sm1 N1 80.90(16) . .
O10 Sm1 N1 119.91(15) . .
O13 Sm1 N1 142.46(16) . .
O12 Sm1 N1 79.19(16) . .
O2 Sm1 N1 65.40(16) . .
O4 Sm1 N1 66.29(16) . .
O1 Sm1 N3 138.10(16) . .
O10 Sm1 N3 75.57(15) . .
O13 Sm1 N3 65.63(16) . .
O12 Sm1 N3 63.95(16) . .
O2 Sm1 N3 86.75(16) . .
O4 Sm1 N3 122.96(16) . .
N1 Sm1 N3 138.31(16) . .
O1 Sm1 Sm2 35.90(10) . .
O10 Sm1 Sm2 34.51(10) . .
O13 Sm1 Sm2 86.32(12) . .
O12 Sm1 Sm2 164.15(12) . .
O2 Sm1 Sm2 92.31(11) . .
O4 Sm1 Sm2 113.75(12) . .
N1 Sm1 Sm2 106.77(11) . .
N3 Sm1 Sm2 104.63(11) . .
O10 Sm2 O16 108.73(18) . .
O10 Sm2 O1 70.16(15) . .
O16 Sm2 O1 74.08(16) . .
O10 Sm2 O6 86.68(18) . .
O16 Sm2 O6 150.13(18) . .
O1 Sm2 O6 88.23(18) . .
O10 Sm2 O17 79.86(15) . .
O16 Sm2 O17 129.17(17) . .
O1 Sm2 O17 147.55(15) . .
O6 Sm2 O17 77.68(17) . .
O10 Sm2 O8 155.50(15) . .
O16 Sm2 O8 79.05(19) . .
O1 Sm2 O8 133.83(15) . .
O6 Sm2 O8 97.6(2) . .
O17 Sm2 O8 77.56(16) . .
O10 Sm2 N2 137.07(16) . .
O16 Sm2 N2 85.68(19) . .
O1 Sm2 N2 75.90(16) . .
O6 Sm2 N2 66.47(18) . .
O17 Sm2 N2 122.53(16) . .
O8 Sm2 N2 65.14(17) . .
O10 Sm2 N4 82.03(16) . .
O16 Sm2 N4 65.65(17) . .
O1 Sm2 N4 119.48(16) . .
O6 Sm2 N4 143.60(17) . .
O17 Sm2 N4 66.33(16) . .
O8 Sm2 N4 80.33(18) . .
N2 Sm2 N4 138.91(18) . .
O10 Sm2 Sm1 35.79(10) . .
O16 Sm2 Sm1 96.15(12) . .
O1 Sm2 Sm1 35.12(10) . .
O6 Sm2 Sm1 81.41(15) . .
O17 Sm2 Sm1 113.00(11) . .
O8 Sm2 Sm1 168.70(11) . .
N2 Sm2 Sm1 104.51(12) . .
N4 Sm2 Sm1 107.18(12) . .
O1A Sm3 O11A 69.98(15) . .
O1A Sm3 O2A 80.49(17) . .
O11A Sm3 O2A 146.33(17) . .
O1A Sm3 O18A 89.99(16) . .
O11A Sm3 O18A 88.74(16) . .
O2A Sm3 O18A 75.14(17) . .
O1A Sm3 O4A 104.64(17) . .
O11A Sm3 O4A 75.10(17) . .
O2A Sm3 O4A 129.60(17) . .
O18A Sm3 O4A 152.50(17) . .
O1A Sm3 O16A 157.01(15) . .
O11A Sm3 O16A 131.52(16) . .
O2A Sm3 O16A 80.61(18) . .
O18A Sm3 O16A 97.68(17) . .
O4A Sm3 O16A 77.92(18) . .
O1A Sm3 N1A 80.77(17) . .
O11A Sm3 N1A 122.06(17) . .
O2A Sm3 N1A 66.24(18) . .
O18A Sm3 N1A 141.23(17) . .
O4A Sm3 N1A 65.35(18) . .
O16A Sm3 N1A 79.71(17) . .
O1A Sm3 N22A 138.27(16) . .
O11A Sm3 N22A 76.02(16) . .
O2A Sm3 N22A 120.76(17) . .
O18A Sm3 N22A 65.43(17) . .
O4A Sm3 N22A 88.82(17) . .
O16A Sm3 N22A 63.85(16) . .
N1A Sm3 N22A 139.33(18) . .
O1A Sm3 Sm4 35.67(11) . .
O11A Sm3 Sm4 35.16(11) . .
O2A Sm3 Sm4 112.36(14) . .
O18A Sm3 Sm4 83.37(12) . .
O4A Sm3 Sm4 94.97(13) . .
O16A Sm3 Sm4 166.67(12) . .
N1A Sm3 Sm4 107.79(13) . .
N22A Sm3 Sm4 105.15(12) . .
O11A Sm4 O14A 104.22(17) . .
O11A Sm4 O12A 79.15(16) . .
O14A Sm4 O12A 130.47(17) . .
O11A Sm4 O1A 69.85(15) . .
O14A Sm4 O1A 74.84(16) . .
O12A Sm4 O1A 144.81(15) . .
O11A Sm4 O8A 91.26(16) . .
O14A Sm4 O8A 151.39(16) . .
O12A Sm4 O8A 75.53(16) . .
O1A Sm4 O8A 88.62(16) . .
O11A Sm4 O6A 155.37(15) . .
O14A Sm4 O6A 77.10(17) . .
O12A Sm4 O6A 81.62(16) . .
O1A Sm4 O6A 132.45(15) . .
O8A Sm4 O6A 98.71(16) . .
O11A Sm4 N2A 140.38(16) . .
O14A Sm4 N2A 87.38(17) . .
O12A Sm4 N2A 121.64(17) . .
O1A Sm4 N2A 77.27(16) . .
O8A Sm4 N2A 65.99(16) . .
O6A Sm4 N2A 63.79(16) . .
O11A Sm4 N21A 80.41(17) . .
O14A Sm4 N21A 65.49(17) . .
O12A Sm4 N21A 66.55(17) . .
O1A Sm4 N21A 121.82(17) . .
O8A Sm4 N21A 142.05(17) . .
O6A Sm4 N21A 77.89(16) . .
N2A Sm4 N21A 137.35(17) . .
O11A Sm4 Sm3 35.65(11) . .
O14A Sm4 Sm3 94.54(12) . .
O12A Sm4 Sm3 110.93(12) . .
O1A Sm4 Sm3 35.05(10) . .
O8A Sm4 Sm3 84.08(12) . .
O6A Sm4 Sm3 167.42(10) . .
N2A Sm4 Sm3 106.92(12) . .
N21A Sm4 Sm3 107.44(13) . .
O1W Na1 O12 118.8(2) . .
O1W Na1 O7A 85.5(2) . .
O12 Na1 O7A 86.22(19) . .
O1W Na1 O2W 110.5(2) . .
O12 Na1 O2W 129.7(2) . .
O7A Na1 O2W 88.71(19) . .
O1W Na1 O3W 102.1(2) . .
O12 Na1 O3W 101.37(19) . .
O7A Na1 O3W 164.5(2) . .
O2W Na1 O3W 76.04(19) . .
O1W Na1 O11 168.9(2) . .
O12 Na1 O11 52.50(17) . .
O7A Na1 O11 86.89(19) . .
O2W Na1 O11 77.30(18) . .
O3W Na1 O11 87.16(19) . .
O1W Na1 C28 143.6(2) . .
O12 Na1 C28 27.26(18) . .
O7A Na1 C28 80.7(2) . .
O2W Na1 C28 102.7(2) . .
O3W Na1 C28 99.8(2) . .
O11 Na1 C28 26.29(18) . .
O1W Na1 Na2 147.35(19) . .
O12 Na1 Na2 88.39(16) . .
O7A Na1 Na2 115.93(17) . .
O2W Na1 Na2 50.10(14) . .
O3W Na1 Na2 51.62(15) . .
O11 Na1 Na2 43.71(13) . .
C28 Na1 Na2 67.67(17) . .
O11 Na2 O9A 174.1(3) . 2_767
O11 Na2 O2W 85.0(2) . .
O9A Na2 O2W 90.1(2) 2_767 .
O11 Na2 O3W 95.5(2) . .
O9A Na2 O3W 86.3(2) 2_767 .
O2W Na2 O3W 74.53(19) . .
O11 Na2 O4W 89.4(2) . .
O9A Na2 O4W 90.4(2) 2_767 .
O2W Na2 O4W 121.4(2) . .
O3W Na2 O4W 163.8(2) . .
O11 Na2 C17A 154.8(2) . 2_767
O9A Na2 C17A 21.23(18) 2_767 2_767
O2W Na2 C17A 70.22(19) . 2_767
O3W Na2 C17A 74.34(19) . 2_767
O4W Na2 C17A 106.8(2) . 2_767
O11 Na2 Na1 55.02(16) . .
O9A Na2 Na1 123.34(18) 2_767 .
O2W Na2 Na1 49.31(14) . .
O3W Na2 Na1 50.07(14) . .
O4W Na2 Na1 141.5(2) . .
C17A Na2 Na1 103.06(16) 2_767 .
O10W Na4 O10W 180.000(2) . 2_757
O10W Na4 O14 86.9(3) . .
O10W Na4 O14 93.1(3) 2_757 .
O10W Na4 O14 93.1(3) . 2_757
O10W Na4 O14 86.9(3) 2_757 2_757
O14 Na4 O14 180.000(1) . 2_757
O18 Na5 O5W 93.5(2) . .
O18 Na5 O9 163.6(3) . 2_646
O5W Na5 O9 90.6(2) . 2_646
O18 Na5 O16A 100.1(2) . 2_657
O5W Na5 O16A 142.5(3) . 2_657
O9 Na5 O16A 86.0(2) 2_646 2_657
O18 Na5 O17A 105.4(2) . 2_657
O5W Na5 O17A 90.8(2) . 2_657
O9 Na5 O17A 90.4(2) 2_646 2_657
O16A Na5 O17A 51.93(18) 2_657 2_657
O18 Na5 C35A 109.7(2) . 2_657
O5W Na5 C35A 115.3(3) . 2_657
O9 Na5 C35A 82.6(2) 2_646 2_657
O16A Na5 C35A 27.20(19) 2_657 2_657
O17A Na5 C35A 25.80(19) 2_657 2_657
O19A Na6 O8W 173.0(4) . .
O19A Na6 O6W 105.8(3) . .
O8W Na6 O6W 81.1(3) . .
O19A Na6 O8W 88.1(3) . 2_768
O8W Na6 O8W 91.0(3) . 2_768
O6W Na6 O8W 86.0(3) . 2_768
O19A Na6 O7W 88.7(3) . .
O8W Na6 O7W 95.1(3) . .
O6W Na6 O7W 70.7(3) . .
O8W Na6 O7W 154.6(3) 2_768 .
O19A Na6 C37A 20.6(2) . .
O8W Na6 C37A 154.9(4) . .
O6W Na6 C37A 112.0(3) . .
O8W Na6 C37A 69.6(2) 2_768 .
O7W Na6 C37A 109.3(2) . .
O19A Na6 Na6 130.8(3) . 2_768
O8W Na6 Na6 47.9(2) . 2_768
O6W Na6 Na6 80.9(3) . 2_768
O8W Na6 Na6 43.0(2) 2_768 2_768
O7W Na6 Na6 137.0(3) . 2_768
C37A Na6 Na6 111.1(3) . 2_768
O9W Na7 O15 115.2(4) . .
O9W Na7 O5 133.3(4) . 2_756
O15 Na7 O5 111.5(2) . 2_756
O11W Na8 O5A 118.9(5) . .
O11W Na8 O6 95.0(4) . 2_657
O5A Na8 O6 105.0(3) . 2_657
O11W Na8 O11X 29.6(4) . .
O5A Na8 O11X 142.0(4) . .
O6 Na8 O11X 71.9(4) 2_657 .
O11W Na8 Na9 45.9(4) . .
O5A Na8 Na9 76.2(3) . .
O6 Na8 Na9 91.0(3) 2_657 .
O11X Na8 Na9 66.1(3) . .
O11W Na9 O13A 116.0(6) . 2_667
O11W Na9 O7Y 82.6(6) . 2_657
O13A Na9 O7Y 114.6(6) 2_667 2_657
O11W Na9 O7X 56.4(5) . 2_657
O13A Na9 O7X 112.1(5) 2_667 2_657
O7Y Na9 O7X 29.0(4) 2_657 2_657
O11W Na9 Na8 46.1(4) . .
O13A Na9 Na8 162.0(4) 2_667 .
O7Y Na9 Na8 65.8(4) 2_657 .
O7X Na9 Na8 58.6(3) 2_657 .
C9 N1 C10 111.5(5) . .
C9 N1 C8 108.1(5) . .
C10 N1 C8 111.1(5) . .
C9 N1 Sm1 108.6(4) . .
C10 N1 Sm1 113.0(4) . .
C8 N1 Sm1 104.2(4) . .
C15 N2 C14 108.5(6) . .
C15 N2 C13 108.6(6) . .
C14 N2 C13 111.1(5) . .
C15 N2 Sm2 105.5(4) . .
C14 N2 Sm2 106.9(4) . .
C13 N2 Sm2 115.9(4) . .
C31 N4 C32 111.4(5) . .
C31 N4 C30 109.1(6) . .
C32 N4 C30 110.8(5) . .
C31 N4 Sm2 109.6(4) . .
C32 N4 Sm2 111.5(4) . .
C30 N4 Sm2 104.2(4) . .
C26 N3 C25 111.5(5) . .
C26 N3 C27 109.3(5) . .
C25 N3 C27 107.9(5) . .
C26 N3 Sm1 107.4(4) . .
C25 N3 Sm1 114.3(4) . .
C27 N3 Sm1 106.3(4) . .
C9A N1A C11A 111.9(6) . .
C9A N1A C8A 111.3(6) . .
C11A N1A C8A 107.4(5) . .
C9A N1A Sm3 112.2(4) . .
C11A N1A Sm3 108.3(4) . .
C8A N1A Sm3 105.4(4) . .
C14A N2A C13A 111.9(5) . .
C14A N2A C16A 108.6(5) . .
C13A N2A C16A 106.7(5) . .
C14A N2A Sm4 108.4(4) . .
C13A N2A Sm4 115.0(4) . .
C16A N2A Sm4 105.9(4) . .
C29A N21A C31A 111.1(6) . .
C29A N21A C28A 110.5(5) . .
C31A N21A C28A 109.4(5) . .
C29A N21A Sm4 111.9(4) . .
C31A N21A Sm4 108.5(4) . .
C28A N21A Sm4 105.3(4) . .
C34A N22A C33A 112.5(5) . .
C34A N22A C36A 110.0(5) . .
C33A N22A C36A 107.4(5) . .
C34A N22A Sm3 107.0(4) . .
C33A N22A Sm3 114.2(4) . .
C36A N22A Sm3 105.4(4) . .
C1A O1A Sm3 127.2(4) . .
C1A O1A Sm4 122.2(4) . .
Sm3 O1A Sm4 109.29(17) . .
C10A O2A Sm3 126.2(5) . .
C12A O4A Sm3 124.3(5) . .
C12A O5A Na8 124.5(6) . .
C15A O6A Sm4 123.0(4) . .
C15A O7A Na1 125.2(5) . .
C17A O8A Sm4 122.6(4) . .
C17A O9A Na2 116.8(5) . 2_767
C21A O11A Sm4 127.1(4) . .
C21A O11A Sm3 122.6(4) . .
Sm4 O11A Sm3 109.19(17) . .
C30A O12A Sm4 126.7(5) . .
C30A O13A Na9 133.0(6) . 2_667
C32A O14A Sm4 122.5(5) . .
C35A O16A Na5 94.4(4) . 2_657
C35A O16A Sm3 121.1(4) . .
Na5 O16A Sm3 144.1(2) 2_657 .
C35A O17A Na5 85.2(5) . 2_657
C37A O18A Sm3 123.5(5) . .
C37A O19A Na6 117.2(5) . .
C1 O1 Sm1 126.8(4) . .
C1 O1 Sm2 122.6(4) . .
Sm1 O1 Sm2 108.98(17) . .
C12 O4 Sm1 125.1(4) . .
C12 O5 Na7 121.5(5) . 2_756
C11 O2 Sm1 123.0(4) . .
C11 O3 Na3 111.6(5) . .
C16 O8 Sm2 120.5(4) . .
C16 O9 Na5 123.8(5) . 2_646
C17 O6 Sm2 121.6(6) . .
C17 O6 Na8 105.0(6) . 2_657
Sm2 O6 Na8 133.2(2) . 2_657
C17 O7X Na9 123.0(8) . 2_657
C17 O7Y Na9 131.0(12) . 2_657
C18 O10 Sm2 126.3(4) . .
C18 O10 Sm1 122.3(4) . .
Sm2 O10 Sm1 109.71(16) . .
C33 O16 Sm2 125.3(4) . .
C33 O15 Na7 127.8(6) . .
C34 O17 Sm2 127.0(4) . .
C34 O18 Na5 141.9(5) . .
C28 O12 Na1 94.8(4) . .
C28 O12 Sm1 121.3(4) . .
Na1 O12 Sm1 143.6(2) . .
C28 O11 Na2 147.7(5) . .
C28 O11 Na1 84.0(4) . .
Na2 O11 Na1 81.27(18) . .
C29 O13 Sm1 121.6(5) . .
C29 O14 Na4 126.3(5) . .
Na1 O2W Na2 80.59(18) . .
Na1 O3W Na2 78.32(17) . .
Na6 O8W Na6 89.0(3) . 2_768
Na9 O11W Na8 88.0(7) . .
O1A C1A C2A 120.2(6) . .
O1A C1A C6A 119.8(6) . .
C2A C1A C6A 120.0(6) . .
C3A C2A C1A 118.6(7) . .
C3A C2A C8A 120.0(6) . .
C1A C2A C8A 121.3(6) . .
C4A C3A C2A 123.1(7) . .
C3A C4A C5A 117.4(6) . .
C3A C4A C7A 121.2(7) . .
C5A C4A C7A 121.4(7) . .
C4A C5A C6A 122.2(7) . .
C1A C6A C5A 118.7(6) . .
C1A C6A C13A 121.5(6) . .
C5A C6A C13A 119.7(6) . .
N1A C8A C2A 113.8(6) . .
N1A C9A C10A 113.0(6) . .
O3A C10A O2A 124.7(7) . .
O3A C10A C9A 119.4(7) . .
O2A C10A C9A 115.8(7) . .
N1A C11A C12A 111.9(6) . .
O4A C12A O5A 124.4(8) . .
O4A C12A C11A 118.0(7) . .
O5A C12A C11A 117.2(7) . .
N2A C13A C6A 114.8(5) . .
N2A C14A C15A 109.7(5) . .
O7A C15A O6A 126.0(6) . .
O7A C15A C14A 118.1(6) . .
O6A C15A C14A 115.9(6) . .
N2A C16A C17A 111.3(6) . .
O9A C17A O8A 125.0(7) . .
O9A C17A C16A 118.9(6) . .
O8A C17A C16A 116.1(6) . .
O9A C17A Na2 42.0(3) . 2_767
O8A C17A Na2 94.0(4) . 2_767
C16A C17A Na2 138.6(5) . 2_767
O11A C21A C26A 120.7(6) . .
O11A C21A C22A 120.4(6) . .
C26A C21A C22A 118.9(6) . .
C23A C22A C21A 120.6(6) . .
C23A C22A C28A 119.0(6) . .
C21A C22A C28A 120.2(6) . .
C24A C23A C22A 120.9(7) . .
C23A C24A C25A 117.5(7) . .
C23A C24A C27A 121.1(7) . .
C25A C24A C27A 121.4(7) . .
C26A C25A C24A 121.3(7) . .
C25A C26A C21A 120.7(6) . .
C25A C26A C33A 119.1(6) . .
C21A C26A C33A 120.1(6) . .
C22A C28A N21A 114.3(6) . .
N21A C29A C30A 113.0(6) . .
O13A C30A O12A 124.9(7) . .
O13A C30A C29A 120.2(7) . .
O12A C30A C29A 114.8(6) . .
N21A C31A C32A 111.2(6) . .
O15A C32A O14A 125.0(8) . .
O15A C32A C31A 116.7(7) . .
O14A C32A C31A 118.3(6) . .
N22A C33A C26A 114.5(5) . .
N22A C34A C35A 110.8(6) . .
O17A C35A O16A 123.3(7) . .
O17A C35A C34A 119.4(7) . .
O16A C35A C34A 117.3(6) . .
O17A C35A Na5 69.0(5) . 2_657
O16A C35A Na5 58.4(4) . 2_657
C34A C35A Na5 157.5(5) . 2_657
N22A C36A C37A 110.3(6) . .
O19A C37A O18A 123.3(7) . .
O19A C37A C36A 119.0(7) . .
O18A C37A C36A 117.6(6) . .
O19A C37A Na6 42.2(4) . .
O18A C37A Na6 96.0(5) . .
C36A C37A Na6 130.2(5) . .
O1 C1 C2 121.1(6) . .
O1 C1 C6 119.0(6) . .
C2 C1 C6 119.8(6) . .
C1 C2 C3 118.9(6) . .
C1 C2 C8 120.7(6) . .
C3 C2 C8 120.2(6) . .
C4 C3 C2 122.6(6) . .
C5 C4 C3 117.3(6) . .
C5 C4 C7 121.4(6) . .
C3 C4 C7 121.3(6) . .
C4 C5 C6 122.9(6) . .
C5 C6 C1 118.4(6) . .
C5 C6 C13 120.8(6) . .
C1 C6 C13 120.6(6) . .
C2 C8 N1 114.4(5) . .
N1 C10 C12 113.8(5) . .
O5 C12 O4 124.2(7) . .
O5 C12 C10 117.2(6) . .
O4 C12 C10 118.4(6) . .
N1 C9 C11 113.8(5) . .
O3 C11 O2 123.9(6) . .
O3 C11 C9 118.3(6) . .
O2 C11 C9 117.7(6) . .
N2 C13 C6 116.4(5) . .
N2 C14 C16 111.2(6) . .
O9 C16 O8 123.2(7) . .
O9 C16 C14 118.9(6) . .
O8 C16 C14 117.8(6) . .
N2 C15 C17 109.4(7) . .
O6 C17 O7Y 124.6(11) . .
O6 C17 O7X 114.9(12) . .
O7Y C17 O7X 64.8(9) . .
O6 C17 C15 118.4(9) . .
O7Y C17 C15 98.8(12) . .
O7X C17 C15 122.9(9) . .
O10 C18 C23 120.6(6) . .
O10 C18 C19 119.5(6) . .
C23 C18 C19 119.9(6) . .
C22 C23 C18 119.2(6) . .
C22 C23 C30 119.6(6) . .
C18 C23 C30 120.9(6) . .
C21 C22 C23 123.1(7) . .
C22 C21 C20 116.6(6) . .
C22 C21 C24 122.3(7) . .
C20 C21 C24 121.1(7) . .
C19 C20 C21 123.1(7) . .
C20 C19 C18 118.1(6) . .
C20 C19 C25 122.2(7) . .
C18 C19 C25 119.7(6) . .
N4 C30 C23 114.6(5) . .
N4 C31 C33 112.9(6) . .
O15 C33 O16 124.4(7) . .
O15 C33 C31 117.6(7) . .
O16 C33 C31 117.8(6) . .
N4 C32 C34 113.3(6) . .
O18 C34 O17 125.8(7) . .
O18 C34 C32 116.7(6) . .
O17 C34 C32 117.3(6) . .
C19 C25 N3 113.2(5) . .
N3 C26 C28 110.8(6) . .
O11 C28 O12 123.7(6) . .
O11 C28 C26 118.3(6) . .
O12 C28 C26 118.0(6) . .
O11 C28 Na1 69.7(4) . .
O12 C28 Na1 58.0(3) . .
C26 C28 Na1 157.2(5) . .
C29 C27 N3 112.6(6) . .
O13 C29 O14 121.8(8) . .
O13 C29 C27 118.9(6) . .
O14 C29 C27 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 O1 2.345(4) .
Sm1 O10 2.394(4) .
Sm1 O13 2.394(4) .
Sm1 O12 2.410(5) .
Sm1 O2 2.422(5) .
Sm1 O4 2.431(4) .
Sm1 N1 2.620(5) .
Sm1 N3 2.623(5) .
Sm1 Sm2 3.8546(6) .
Sm2 O10 2.320(4) .
Sm2 O16 2.356(5) .
Sm2 O1 2.390(4) .
Sm2 O6 2.401(5) .
Sm2 O17 2.402(5) .
Sm2 O8 2.419(5) .
Sm2 N2 2.591(5) .
Sm2 N4 2.618(5) .
Sm3 O1A 2.353(4) .
Sm3 O11A 2.387(4) .
Sm3 O2A 2.393(5) .
Sm3 O18A 2.393(5) .
Sm3 O4A 2.399(5) .
Sm3 O16A 2.428(5) .
Sm3 N1A 2.610(5) .
Sm3 N22A 2.626(5) .
Sm3 Sm4 3.8671(7) .
Sm4 O11A 2.358(4) .
Sm4 O14A 2.379(5) .
Sm4 O12A 2.380(5) .
Sm4 O1A 2.389(4) .
Sm4 O8A 2.410(5) .
Sm4 O6A 2.424(5) .
Sm4 N2A 2.581(5) .
Sm4 N21A 2.604(5) .
Na1 O1W 2.320(6) .
Na1 O12 2.359(5) .
Na1 O7A 2.417(6) .
Na1 O2W 2.425(6) .
Na1 O3W 2.470(6) .
Na1 O11 2.615(6) .
Na1 C28 2.772(7) .
Na1 Na2 3.155(4) .
Na2 O11 2.205(6) .
Na2 O9A 2.305(6) 2_767
Na2 O2W 2.453(6) .
Na2 O3W 2.525(6) .
Na2 O4W 2.526(7) .
Na2 C17A 3.076(7) 2_767
Na3 O3 2.727(8) .
Na4 O10W 2.364(9) .
Na4 O10W 2.364(9) 2_757
Na4 O14 2.527(6) .
Na4 O14 2.527(6) 2_757
Na5 O18 2.286(5) .
Na5 O5W 2.366(7) .
Na5 O9 2.388(6) 2_646
Na5 O16A 2.390(6) 2_657
Na5 O17A 2.620(7) 2_657
Na5 C35A 2.796(8) 2_657
Na6 O19A 2.356(8) .
Na6 O8W 2.392(9) .
Na6 O6W 2.529(10) .
Na6 O8W 2.602(9) 2_768
Na6 O7W 2.929(12) .
Na6 C37A 3.122(9) .
Na6 Na6 3.504(12) 2_768
Na7 O9W 2.699(11) .
Na7 O15 2.752(9) .
Na7 O5 2.861(8) 2_756
Na8 O11W 2.461(16) .
Na8 O5A 2.833(11) .
Na8 O6 2.894(10) 2_657
Na8 O11X 2.925(9) .
Na8 Na9 3.412(12) .
Na9 O11W 2.450(19) .
Na9 O13A 2.637(12) 2_667
Na9 O7Y 2.94(2) 2_657
Na9 O7X 3.017(17) 2_657
N1 C9 1.469(8) .
N1 C10 1.470(8) .
N1 C8 1.508(8) .
N2 C15 1.460(9) .
N2 C14 1.463(9) .
N2 C13 1.487(8) .
N4 C31 1.470(9) .
N4 C32 1.486(8) .
N4 C30 1.500(8) .
N3 C26 1.470(8) .
N3 C25 1.492(8) .
N3 C27 1.503(8) .
N1A C9A 1.473(9) .
N1A C11A 1.490(9) .
N1A C8A 1.507(8) .
N2A C14A 1.461(8) .
N2A C13A 1.481(8) .
N2A C16A 1.492(8) .
N21A C29A 1.470(9) .
N21A C31A 1.489(9) .
N21A C28A 1.513(9) .
N22A C34A 1.466(9) .
N22A C33A 1.472(8) .
N22A C36A 1.502(9) .
O1A C1A 1.385(8) .
O2A C10A 1.286(9) .
O3A C10A 1.228(9) .
O4A C12A 1.247(9) .
O5A C12A 1.253(10) .
O6A C15A 1.275(8) .
O7A C15A 1.229(8) .
O8A C17A 1.279(8) .
O9A C17A 1.248(8) .
O9A Na2 2.305(6) 2_767
O11A C21A 1.358(8) .
O12A C30A 1.285(8) .
O13A C30A 1.220(9) .
O13A Na9 2.637(12) 2_667
O14A C32A 1.269(9) .
O15A C32A 1.251(9) .
O16A C35A 1.282(9) .
O16A Na5 2.390(6) 2_657
O17A C35A 1.221(9) .
O17A Na5 2.620(7) 2_657
O18A C37A 1.272(8) .
O19A C37A 1.237(9) .
O1 C1 1.359(7) .
O4 C12 1.282(8) .
O5 C12 1.251(8) .
O5 Na7 2.861(8) 2_756
O2 C11 1.260(8) .
O3 C11 1.241(8) .
O8 C16 1.277(8) .
O9 C16 1.247(8) .
O9 Na5 2.388(6) 2_646
O6 C17 1.226(10) .
O6 Na8 2.894(10) 2_657
O7X C17 1.423(16) .
O7X Na9 3.017(17) 2_657
O7Y C17 1.36(2) .
O7Y Na9 2.94(2) 2_657
O10 C18 1.345(7) .
O16 C33 1.260(9) .
O15 C33 1.256(9) .
O17 C34 1.251(8) .
O18 C34 1.248(8) .
O12 C28 1.274(8) .
O11 C28 1.235(8) .
O13 C29 1.267(9) .
O14 C29 1.284(9) .
O8W Na6 2.602(9) 2_768
C1A C2A 1.395(9) .
C1A C6A 1.396(9) .
C2A C3A 1.388(10) .
C2A C8A 1.512(10) .
C3A C4A 1.377(10) .
C4A C5A 1.378(10) .
C4A C7A 1.521(9) .
C5A C6A 1.403(9) .
C6A C13A 1.510(9) .
C9A C10A 1.525(11) .
C11A C12A 1.522(11) .
C14A C15A 1.530(9) .
C16A C17A 1.524(9) .
C17A Na2 3.076(7) 2_767
C21A C26A 1.389(9) .
C21A C22A 1.417(9) .
C22A C23A 1.403(10) .
C22A C28A 1.490(9) .
C23A C24A 1.387(11) .
C24A C25A 1.447(10) .
C24A C27A 1.526(10) .
C25A C26A 1.377(9) .
C26A C33A 1.506(9) .
C29A C30A 1.544(10) .
C31A C32A 1.533(11) .
C34A C35A 1.527(10) .
C35A Na5 2.796(8) 2_657
C36A C37A 1.502(11) .
C1 C2 1.374(9) .
C1 C6 1.403(9) .
C2 C3 1.403(9) .
C2 C8 1.503(9) .
C3 C4 1.367(9) .
C4 C5 1.366(10) .
C4 C7 1.522(9) .
C5 C6 1.394(9) .
C6 C13 1.514(9) .
C10 C12 1.532(10) .
C9 C11 1.522(9) .
C14 C16 1.521(9) .
C15 C17 1.527(15) .
C18 C23 1.423(9) .
C18 C19 1.424(9) .
C23 C22 1.398(9) .
C23 C30 1.503(10) .
C22 C21 1.398(11) .
C21 C20 1.415(11) .
C21 C24 1.506(9) .
C20 C19 1.412(9) .
C19 C25 1.486(9) .
C31 C33 1.523(10) .
C32 C34 1.538(10) .
C26 C28 1.514(9) .
C27 C29 1.500(11) .
