#------------------------------------------------------------------------------
#$Date: 2015-12-11 11:45:19 +0200 (Fri, 11 Dec 2015) $
#$Revision: 171440 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/34/7223449.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_7223449
loop_
_publ_author_name
'Wang, Zhi-Nan'
'Xu, Xue-Ting'
'Lv, Xiao'
'Bai, Feng-Ying'
'Liu, Shu-Qing'
'Xing, Yong-Heng'
_publ_section_title
;
 Synthesis, crystal structure, fluorescence and antimicrobial activity of
 a series of rare-earth complexes based on indolebutyric acid
;
_journal_issue                   126
_journal_name_full               'RSC Adv.'
_journal_page_first              104263
_journal_paper_doi               10.1039/C5RA19376A
_journal_volume                  5
_journal_year                    2015
_chemical_formula_sum            'C96 H80 N14 O14 Sm2'
_chemical_formula_weight         1954.44
_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
_audit_update_record
;
2015-11-09 deposited with the CCDC.
2015-11-20 downloaded from the CCDC.
;
_cell_angle_alpha                101.229(2)
_cell_angle_beta                 98.590(2)
_cell_angle_gamma                100.386(2)
_cell_formula_units_Z            1
_cell_length_a                   11.7356(10)
_cell_length_b                   13.5161(11)
_cell_length_c                   13.8113(11)
_cell_measurement_reflns_used    1874
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.22
_cell_measurement_theta_min      1.53
_cell_volume                     2074.6(3)
_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      293(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker AXS SMART APEX II CCD'
_diffrn_measurement_method       'ω 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  0.0584
_diffrn_reflns_av_sigmaI/netI    0.0887
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11109
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.53
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.479
_exptl_absorpt_correction_T_max  0.8310
_exptl_absorpt_correction_T_min  0.5558
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.564
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             990
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.197
_refine_diff_density_min         -0.694
_refine_diff_density_rms         0.149
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     587
_refine_ls_number_reflns         7226
_refine_ls_number_restraints     22
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0625
_refine_ls_R_factor_gt           0.0498
_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)+(0.0460P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1060
_refine_ls_wR_factor_ref         0.1247
_reflns_number_gt                6059
_reflns_number_total             7226
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ra19376a2.cif
_cod_data_source_block           x
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7223449
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
O7 O 0.1297(14) 0.1865(12) 0.2310(10) 0.133(6) Uani 0.584(19) 1 d PDU A 1
O5 O 0.2286(17) 0.0782(13) 0.2166(13) 0.159(7) Uani 0.584(19) 1 d PDU A 1
O7B O 0.203(3) 0.2126(11) 0.1850(18) 0.138(9) Uani 0.416(19) 1 d PDU A 2
O5B O 0.2660(11) 0.143(3) 0.1716(17) 0.188(15) Uani 0.416(19) 1 d PD A 2
Sm1 Sm 0.58332(3) 0.14278(2) 0.52068(2) 0.03988(12) Uani 1 1 d . . .
O1 O 0.5354(4) 0.1096(3) 0.6753(3) 0.0459(10) Uani 1 1 d . . .
O2 O 0.4511(4) -0.0575(3) 0.6499(3) 0.0482(10) Uani 1 1 d . . .
O3 O 0.3871(4) 0.1882(3) 0.5174(3) 0.0543(11) Uani 1 1 d . . .
O4 O 0.3757(3) 0.0218(3) 0.4740(3) 0.0433(9) Uani 1 1 d . . .
N1 N 0.7797(4) 0.2085(4) 0.4555(4) 0.0489(13) Uani 1 1 d . . .
N2 N 0.7901(4) 0.1813(4) 0.6451(3) 0.0465(12) Uani 1 1 d . . .
N3 N 0.6342(4) 0.3340(3) 0.6257(3) 0.0432(12) Uani 1 1 d . . .
N4 N 0.5633(5) 0.2911(4) 0.4212(3) 0.0477(12) Uani 1 1 d . . .
N5 N 0.8653(6) 0.1482(5) 1.0691(4) 0.0687(16) Uani 1 1 d . . .
H5A H 0.9236 0.1191 1.0813 0.082 Uiso 1 1 calc R . .
N6 N 0.1371(6) 0.1277(6) 0.9056(5) 0.084(2) Uani 1 1 d . . .
H6A H 0.1066 0.1137 0.9556 0.101 Uiso 1 1 calc R . .
C1 C 0.7805(6) 0.2141(5) 0.3602(5) 0.0604(18) Uani 1 1 d . . .
H1A H 0.7183 0.1734 0.3104 0.072 Uiso 1 1 calc R . .
C2 C 0.8702(8) 0.2780(7) 0.3322(6) 0.081(2) Uani 1 1 d . . .
H2A H 0.8689 0.2788 0.2648 0.097 Uiso 1 1 calc R . .
C3 C 0.9594(7) 0.3391(7) 0.4044(7) 0.083(2) Uani 1 1 d . . .
H3A H 1.0179 0.3846 0.3867 0.100 Uiso 1 1 calc R . .
C4 C 0.9647(6) 0.3349(5) 0.5045(5) 0.0579(17) Uani 1 1 d . . .
C5 C 1.0571(7) 0.3950(6) 0.5853(7) 0.079(2) Uani 1 1 d . . .
H5B H 1.1146 0.4450 0.5721 0.095 Uiso 1 1 calc R . .
C6 C 1.0632(6) 0.3814(6) 0.6791(7) 0.074(2) Uani 1 1 d . . .
H6B H 1.1259 0.4204 0.7293 0.089 Uiso 1 1 calc R . .
C7 C 0.9751(5) 0.3084(5) 0.7032(5) 0.0515(16) Uani 1 1 d . . .
C8 C 0.9796(6) 0.2845(6) 0.7985(5) 0.067(2) Uani 1 1 d . . .
H8A H 1.0410 0.3205 0.8512 0.081 Uiso 1 1 calc R . .
C9 C 0.8963(6) 0.2105(6) 0.8138(5) 0.065(2) Uani 1 1 d . . .
H9A H 0.9007 0.1933 0.8760 0.078 Uiso 1 1 calc R . .
C10 C 0.8030(6) 0.1596(5) 0.7350(5) 0.0552(17) Uani 1 1 d . . .
H10A H 0.7465 0.1075 0.7462 0.066 Uiso 1 1 calc R . .
C11 C 0.8784(5) 0.2527(5) 0.6285(4) 0.0446(14) Uani 1 1 d . . .
C12 C 0.8727(5) 0.2659(5) 0.5273(5) 0.0478(15) Uani 1 1 d . . .
C13 C 0.5204(6) 0.2705(5) 0.3229(5) 0.0604(18) Uani 1 1 d . . .
H13A H 0.4853 0.2027 0.2896 0.072 Uiso 1 1 calc R . .
C14 C 0.5263(8) 0.3478(6) 0.2677(5) 0.073(2) Uani 1 1 d . . .
H14A H 0.4966 0.3309 0.1988 0.088 Uiso 1 1 calc R . .
C15 C 0.5749(7) 0.4463(6) 0.3151(6) 0.070(2) Uani 1 1 d . . .
H15A H 0.5816 0.4972 0.2784 0.084 Uiso 1 1 calc R . .
C16 C 0.6164(6) 0.4732(5) 0.4208(5) 0.0544(17) Uani 1 1 d . . .
C17 C 0.6606(6) 0.5773(5) 0.4772(6) 0.065(2) Uani 1 1 d . . .
H17A H 0.6635 0.6312 0.4442 0.078 Uiso 1 1 calc R . .
C18 C 0.6977(6) 0.5981(5) 0.5767(6) 0.066(2) Uani 1 1 d . . .
H18A H 0.7279 0.6662 0.6118 0.079 Uiso 1 1 calc R . .
C19 C 0.6916(6) 0.5172(5) 0.6305(5) 0.0543(17) Uani 1 1 d . . .
C20 C 0.7237(6) 0.5361(5) 0.7352(6) 0.066(2) Uani 1 1 d . . .
H20A H 0.7557 0.6031 0.7725 0.079 Uiso 1 1 calc R . .
C21 C 0.7085(7) 0.4573(6) 0.7824(5) 0.069(2) Uani 1 1 d . . .
H21A H 0.7277 0.4693 0.8521 0.082 Uiso 1 1 calc R . .
C22 C 0.6633(6) 0.3579(5) 0.7239(5) 0.0566(17) Uani 1 1 d . . .
H22A H 0.6529 0.3043 0.7571 0.068 Uiso 1 1 calc R . .
C23 C 0.6476(5) 0.4137(4) 0.5771(5) 0.0453(14) Uani 1 1 d . . .
C24 C 0.6088(5) 0.3915(4) 0.4702(5) 0.0439(14) Uani 1 1 d . . .
C25 C 0.5014(5) 0.0296(4) 0.7064(4) 0.0414(14) Uani 1 1 d . . .
C26 C 0.5228(6) 0.0364(5) 0.8183(4) 0.0518(17) Uani 1 1 d . . .
H26A H 0.6019 0.0264 0.8390 0.062 Uiso 1 1 calc R . .
H26B H 0.4679 -0.0199 0.8316 0.062 Uiso 1 1 calc R . .
C27 C 0.5103(6) 0.1372(5) 0.8831(4) 0.0558(17) Uani 1 1 d . . .
H27A H 0.4285 0.1428 0.8696 0.067 Uiso 1 1 calc R . .
H27B H 0.5572 0.1943 0.8637 0.067 Uiso 1 1 calc R . .
C28 C 0.5487(6) 0.1472(5) 0.9957(4) 0.0532(16) Uani 1 1 d . . .
H28A H 0.5191 0.2030 1.0321 0.064 Uiso 1 1 calc R . .
H28B H 0.5133 0.0839 1.0129 0.064 Uiso 1 1 calc R . .
C29 C 0.6794(6) 0.1677(5) 1.0292(4) 0.0512(16) Uani 1 1 d . . .
C30 C 0.7471(7) 0.0992(6) 1.0441(5) 0.067(2) Uani 1 1 d . . .
H30A H 0.7185 0.0291 1.0384 0.080 Uiso 1 1 calc R . .
C31 C 0.8734(6) 0.2514(6) 1.0711(4) 0.0564(17) Uani 1 1 d . . .
C32 C 0.9722(7) 0.3304(6) 1.0917(5) 0.069(2) Uani 1 1 d . . .
H32A H 1.0479 0.3193 1.1078 0.083 Uiso 1 1 calc R . .
C33 C 0.9524(8) 0.4254(7) 1.0870(6) 0.085(3) Uani 1 1 d . . .
H33A H 1.0171 0.4806 1.1009 0.102 Uiso 1 1 calc R . .
C34 C 0.8396(8) 0.4444(6) 1.0622(6) 0.081(2) Uani 1 1 d . . .
H34A H 0.8303 0.5108 1.0600 0.097 Uiso 1 1 calc R . .
C35 C 0.7427(7) 0.3642(5) 1.0413(5) 0.0624(19) Uani 1 1 d . . .
H35A H 0.6673 0.3759 1.0243 0.075 Uiso 1 1 calc R . .
C36 C 0.7581(6) 0.2656(5) 1.0457(4) 0.0517(16) Uani 1 1 d . . .
C37 C 0.3260(5) 0.0991(5) 0.4873(4) 0.0434(14) Uani 1 1 d . . .
C38 C 0.1928(6) 0.0810(5) 0.4671(5) 0.0557(17) Uani 1 1 d . . .
H38A H 0.1593 0.0076 0.4428 0.067 Uiso 1 1 calc R . .
H38B H 0.1670 0.1158 0.4154 0.067 Uiso 1 1 calc R . .
C39 C 0.1486(6) 0.1213(5) 0.5623(5) 0.0589(17) Uani 1 1 d . . .
H39A H 0.0635 0.1130 0.5467 0.071 Uiso 1 1 calc R . .
H39B H 0.1832 0.1944 0.5874 0.071 Uiso 1 1 calc R . .
C40 C 0.1809(7) 0.0632(6) 0.6434(5) 0.069(2) Uani 1 1 d . . .
H40A H 0.1294 -0.0050 0.6244 0.083 Uiso 1 1 calc R . .
H40B H 0.2609 0.0539 0.6428 0.083 Uiso 1 1 calc R . .
C41 C 0.1740(7) 0.1108(6) 0.7488(5) 0.0646(19) Uani 1 1 d . . .
C42 C 0.1106(7) 0.0669(6) 0.8105(7) 0.076(2) Uani 1 1 d . . .
H42A H 0.0565 0.0040 0.7904 0.091 Uiso 1 1 calc R . .
C43 C 0.2198(8) 0.2144(7) 0.9089(6) 0.073(2) Uani 1 1 d . . .
C44 C 0.2775(10) 0.2949(9) 0.9893(7) 0.098(3) Uani 1 1 d . . .
H44A H 0.2622 0.2971 1.0537 0.118 Uiso 1 1 calc R . .
C45 C 0.3586(10) 0.3715(8) 0.9693(8) 0.102(3) Uani 1 1 d . . .
H45A H 0.3974 0.4280 1.0209 0.123 Uiso 1 1 calc R . .
C46 C 0.3838(9) 0.3661(7) 0.8730(8) 0.095(3) Uani 1 1 d . . .
H46A H 0.4404 0.4184 0.8621 0.114 Uiso 1 1 calc R . .
C47 C 0.3269(7) 0.2854(7) 0.7939(6) 0.076(2) Uani 1 1 d . . .
H47A H 0.3445 0.2835 0.7302 0.091 Uiso 1 1 calc R . .
C48 C 0.2428(7) 0.2066(6) 0.8096(5) 0.0645(19) Uani 1 1 d . . .
O6 O 0.0899(5) 0.0762(5) 0.0953(4) 0.0855(17) Uani 1 1 d D A .
N7 N 0.1668(7) 0.1257(6) 0.1695(6) 0.093(2) Uani 1 1 d 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'
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'
Sm Sm -0.1638 3.4418 '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'
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
N7 O7B O5B 55.0(11) . .
N7 O5B O7B 55.0(11) . .
O2 Sm1 O4 76.48(13) 2_656 2_656
O2 Sm1 O1 138.77(13) 2_656 .
O4 Sm1 O1 74.82(13) 2_656 .
O2 Sm1 O3 96.34(15) 2_656 .
O4 Sm1 O3 125.87(13) 2_656 .
O1 Sm1 O3 77.65(14) . .
O2 Sm1 O4 71.09(12) 2_656 .
O4 Sm1 O4 76.82(15) 2_656 .
O1 Sm1 O4 73.98(12) . .
O3 Sm1 O4 50.98(13) . .
O2 Sm1 N3 137.14(14) 2_656 .
O4 Sm1 N3 141.45(14) 2_656 .
O1 Sm1 N3 81.78(13) . .
O3 Sm1 N3 76.63(14) . .
O4 Sm1 N3 125.42(14) . .
O2 Sm1 N2 124.10(15) 2_656 .
O4 Sm1 N2 74.84(14) 2_656 .
O1 Sm1 N2 75.21(14) . .
O3 Sm1 N2 139.13(15) . .
O4 Sm1 N2 142.46(13) . .
N3 Sm1 N2 69.75(15) . .
O2 Sm1 N1 74.55(14) 2_656 .
O4 Sm1 N1 94.11(15) 2_656 .
O1 Sm1 N1 136.19(14) . .
O3 Sm1 N1 136.29(15) . .
O4 Sm1 N1 145.61(14) . .
N3 Sm1 N1 81.94(15) . .
N2 Sm1 N1 61.01(15) . .
O2 Sm1 N4 75.57(14) 2_656 .
O4 Sm1 N4 149.81(14) 2_656 .
O1 Sm1 N4 135.05(14) . .
O3 Sm1 N4 68.77(14) . .
O4 Sm1 N4 104.39(14) . .
N3 Sm1 N4 62.37(14) . .
N2 Sm1 N4 112.51(15) . .
N1 Sm1 N4 67.56(16) . .
O2 Sm1 Sm1 69.01(9) 2_656 2_656
O4 Sm1 Sm1 40.40(9) 2_656 2_656
O1 Sm1 Sm1 69.92(9) . 2_656
O3 Sm1 Sm1 86.45(9) . 2_656
O4 Sm1 Sm1 36.41(9) . 2_656
N3 Sm1 Sm1 149.61(10) . 2_656
N2 Sm1 Sm1 111.61(10) . 2_656
N1 Sm1 Sm1 126.37(11) . 2_656
N4 Sm1 Sm1 133.82(11) . 2_656
C25 O1 Sm1 135.1(4) . .
C25 O2 Sm1 139.4(3) . 2_656
C37 O3 Sm1 97.4(4) . .
C37 O4 Sm1 160.0(4) . 2_656
C37 O4 Sm1 91.4(3) . .
Sm1 O4 Sm1 103.18(15) 2_656 .
C1 N1 C12 118.2(5) . .
C1 N1 Sm1 123.0(4) . .
C12 N1 Sm1 115.9(4) . .
C10 N2 C11 116.9(5) . .
C10 N2 Sm1 123.5(4) . .
C11 N2 Sm1 116.7(4) . .
C22 N3 C23 117.3(5) . .
C22 N3 Sm1 122.5(4) . .
C23 N3 Sm1 119.6(4) . .
C13 N4 C24 118.3(5) . .
C13 N4 Sm1 122.4(4) . .
C24 N4 Sm1 119.0(4) . .
C31 N5 C30 108.3(6) . .
C42 N6 C43 109.2(7) . .
N1 C1 C2 122.8(7) . .
C3 C2 C1 118.9(7) . .
C2 C3 C4 120.8(7) . .
C3 C4 C12 117.2(7) . .
C3 C4 C5 124.5(7) . .
C12 C4 C5 118.3(7) . .
C6 C5 C4 122.0(7) . .
C5 C6 C7 120.9(7) . .
C11 C7 C8 116.3(6) . .
C11 C7 C6 119.4(6) . .
C8 C7 C6 124.2(6) . .
C9 C8 C7 120.6(6) . .
C8 C9 C10 119.0(7) . .
N2 C10 C9 123.7(6) . .
N2 C11 C7 123.3(6) . .
N2 C11 C12 116.9(5) . .
C7 C11 C12 119.7(6) . .
N1 C12 C4 121.9(6) . .
N1 C12 C11 118.6(5) . .
C4 C12 C11 119.5(6) . .
N4 C13 C14 122.3(7) . .
C15 C14 C13 119.5(7) . .
C14 C15 C16 120.5(6) . .
C24 C16 C15 116.5(6) . .
C24 C16 C17 120.0(6) . .
C15 C16 C17 123.5(6) . .
C18 C17 C16 120.8(6) . .
C17 C18 C19 121.1(7) . .
C20 C19 C23 117.7(6) . .
C20 C19 C18 122.9(6) . .
C23 C19 C18 119.4(7) . .
C21 C20 C19 120.3(6) . .
C20 C21 C22 118.2(7) . .
N3 C22 C21 125.0(7) . .
N3 C23 C19 121.6(6) . .
N3 C23 C24 118.9(5) . .
C19 C23 C24 119.3(6) . .
N4 C24 C16 122.8(6) . .
N4 C24 C23 117.9(5) . .
C16 C24 C23 119.3(6) . .
O1 C25 O2 124.3(5) . .
O1 C25 C26 118.7(5) . .
O2 C25 C26 117.1(5) . .
C25 C26 C27 115.4(5) . .
C26 C27 C28 113.9(5) . .
C29 C28 C27 113.4(5) . .
C30 C29 C36 106.5(6) . .
C30 C29 C28 128.2(7) . .
C36 C29 C28 125.2(6) . .
C29 C30 N5 110.3(7) . .
N5 C31 C32 129.5(7) . .
N5 C31 C36 107.2(6) . .
C32 C31 C36 123.2(7) . .
C33 C32 C31 116.1(8) . .
C32 C33 C34 123.2(8) . .
C35 C34 C33 119.6(8) . .
C34 C35 C36 119.5(7) . .
C35 C36 C31 118.4(6) . .
C35 C36 C29 134.0(7) . .
C31 C36 C29 107.7(6) . .
O3 C37 O4 120.1(5) . .
O3 C37 C38 120.3(5) . .
O4 C37 C38 119.7(5) . .
C37 C38 C39 110.9(5) . .
C38 C39 C40 110.9(6) . .
C41 C40 C39 117.5(6) . .
C42 C41 C48 105.6(7) . .
C42 C41 C40 127.2(8) . .
C48 C41 C40 126.9(6) . .
C41 C42 N6 111.0(8) . .
N6 C43 C44 130.2(9) . .
N6 C43 C48 106.4(8) . .
C44 C43 C48 123.4(9) . .
C45 C44 C43 116.8(9) . .
C44 C45 C46 121.3(10) . .
C47 C46 C45 121.5(10) . .
C46 C47 C48 119.6(8) . .
C47 C48 C43 117.3(8) . .
C47 C48 C41 134.7(7) . .
C43 C48 C41 107.9(7) . .
O7B N7 O5B 70(2) . .
O7B N7 O5 115.0(17) . .
O5B N7 O5 61.4(18) . .
O7B N7 O6 123.7(15) . .
O5B N7 O6 125.4(14) . .
O5 N7 O6 119.0(11) . .
O7B N7 O7 59.3(14) . .
O5B N7 O7 116.7(19) . .
O5 N7 O7 108.7(13) . .
O6 N7 O7 113.7(10) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O7 N7 1.246(6) .
O5 N7 1.246(6) .
O7B N7 1.139(12) .
O7B O5B 1.31(4) .
O5B N7 1.140(12) .
Sm1 O2 2.352(4) 2_656
Sm1 O4 2.372(4) 2_656
Sm1 O1 2.392(4) .
Sm1 O3 2.484(4) .
Sm1 O4 2.590(4) .
Sm1 N3 2.619(4) .
Sm1 N2 2.657(5) .
Sm1 N1 2.666(5) .
Sm1 N4 2.666(5) .
Sm1 Sm1 3.8903(6) 2_656
O1 C25 1.261(6) .
O2 C25 1.264(6) .
O2 Sm1 2.352(4) 2_656
O3 C37 1.242(6) .
O4 C37 1.281(7) .
O4 Sm1 2.372(4) 2_656
N1 C1 1.334(7) .
N1 C12 1.359(7) .
N2 C10 1.324(7) .
N2 C11 1.361(7) .
N3 C22 1.309(7) .
N3 C23 1.374(7) .
N4 C13 1.331(7) .
N4 C24 1.363(7) .
N5 C31 1.374(9) .
N5 C30 1.385(9) .
N6 C42 1.365(10) .
N6 C43 1.368(10) .
C1 C2 1.389(9) .
C2 C3 1.353(11) .
C3 C4 1.388(10) .
C4 C12 1.411(8) .
C4 C5 1.431(10) .
C5 C6 1.337(11) .
C6 C7 1.420(9) .
C7 C11 1.400(8) .
C7 C8 1.410(9) .
C8 C9 1.339(10) .
C9 C10 1.391(9) .
C11 C12 1.436(8) .
C13 C14 1.407(9) .
C14 C15 1.341(10) .
C15 C16 1.420(9) .
C16 C24 1.404(8) .
C16 C17 1.430(9) .
C17 C18 1.336(10) .
C18 C19 1.434(9) .
C19 C20 1.399(9) .
C19 C23 1.411(8) .
C20 C21 1.352(10) .
C21 C22 1.390(9) .
C23 C24 1.433(8) .
C25 C26 1.510(7) .
C26 C27 1.521(8) .
C27 C28 1.526(8) .
C28 C29 1.492(9) .
C29 C30 1.349(9) .
C29 C36 1.427(9) .
C31 C32 1.379(9) .
C31 C36 1.404(9) .
C32 C33 1.357(11) .
C33 C34 1.399(12) .
C34 C35 1.374(10) .
C35 C36 1.388(9) .
C37 C38 1.513(9) .
C38 C39 1.523(8) .
C39 C40 1.529(9) .
C40 C41 1.494(9) .
C41 C42 1.362(9) .
C41 C48 1.425(10) .
C43 C44 1.384(12) .
C43 C48 1.425(10) .
C44 C45 1.374(13) .
C45 C46 1.396(13) .
C46 C47 1.372(11) .
C47 C48 1.390(10) .
O6 N7 1.246(6) .
