#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/46/4304609.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_4304609
loop_
_publ_author_name
'Evan G. Moore'
'Jide Xu'
'Christoph J. Jocher'
'Ingrid Castro-Rodriguez'
'Kenneth N. Raymond'
_publ_section_title
;
Highly Luminescent Lanthanide Complexes of 1-Hydroxy-2-pyridinones
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3105
_journal_page_last               3118
_journal_paper_doi               10.1021/ic702144n
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'C40.5 H54.5 N10.5 O13.5 Sm'
_chemical_formula_weight         1054.80
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 112.1050(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.3156(18)
_cell_length_b                   13.1786(14)
_cell_length_c                   22.469(2)
_cell_measurement_temperature    124(2)
_cell_volume                     4750.4(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      124(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_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  0.0265
_diffrn_reflns_av_sigmaI/netI    0.0399
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            20540
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         3.42
_exptl_absorpt_coefficient_mu    1.309
_exptl_absorpt_correction_T_max  0.8913
_exptl_absorpt_correction_T_min  0.8279
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2.03'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.475
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2164
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.116
_refine_diff_density_min         -0.531
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     645
_refine_ls_number_reflns         8466
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0489
_refine_ls_R_factor_gt           0.0359
_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)+(0.0608P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0916
_refine_ls_wR_factor_ref         0.0968
_reflns_number_gt                6804
_reflns_number_total             8466
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic702144n-file004.cif
_cod_data_source_block           sm5lihm
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        4750.4(9)
_cod_original_formula_sum        'C40.50 H54.50 N10.50 O13.50 Sm'
_cod_database_code               4304609
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'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 0.771467(11) 0.488779(12) 0.024925(8) 0.02355(8) Uani 1 1 d . . .
O1A O 0.71700(16) 0.55566(19) -0.08162(11) 0.0327(6) Uani 1 1 d . . .
O2A O 0.71910(16) 0.36511(18) -0.06105(12) 0.0321(6) Uani 1 1 d . . .
O3A O 0.6061(3) 0.6725(3) -0.26337(16) 0.0768(12) Uani 1 1 d . . .
O4A O 0.46671(16) 0.75333(19) 0.04934(13) 0.0378(6) Uani 1 1 d . . .
O5A O 0.67989(15) 0.40001(17) 0.06476(12) 0.0292(6) Uani 1 1 d . . .
O6A O 0.65805(15) 0.58635(17) 0.03229(12) 0.0301(6) Uani 1 1 d . . .
O1B O 0.84040(14) 0.33326(17) 0.07614(11) 0.0269(5) Uani 1 1 d . . .
O2B O 0.90213(15) 0.45559(19) 0.01481(12) 0.0316(6) Uani 1 1 d . . .
O3B O 0.86974(19) 0.0905(2) 0.11146(16) 0.0536(8) Uani 1 1 d . . .
O4B O 0.8872(2) 0.6790(2) 0.31055(14) 0.0533(8) Uani 1 1 d . . .
O5B O 0.81884(16) 0.66107(18) 0.03425(12) 0.0322(6) Uani 1 1 d . . .
O6B O 0.83386(15) 0.55069(17) 0.13215(11) 0.0289(6) Uani 1 1 d . . .
N1A N 0.68541(19) 0.4942(2) -0.13293(15) 0.0280(7) Uani 1 1 d . . .
N2A N 0.6808(2) 0.7081(2) -0.15996(16) 0.0384(8) Uani 1 1 d . . .
H104 H 0.7091 0.6819 -0.1219 0.046 Uiso 1 1 calc R . .
N3A N 0.59060(19) 0.7603(2) 0.03677(15) 0.0329(7) Uani 1 1 d . . .
H115 H 0.6348 0.7256 0.0384 0.040 Uiso 1 1 calc R . .
N4A N 0.60690(17) 0.5451(2) 0.05802(13) 0.0243(6) Uani 1 1 d . . .
N1B N 0.91439(17) 0.3105(2) 0.07152(13) 0.0254(6) Uani 1 1 d . C .
N2B N 0.9324(2) 0.1947(3) 0.19619(17) 0.0482(9) Uani 1 1 d . . .
H204 H 0.9687 0.2438 0.2124 0.058 Uiso 1 1 calc R A 1
N3B N 0.8479(3) 0.5384(3) 0.25110(18) 0.0685(14) Uani 1 1 d . . .
H223 H 0.8257 0.5123 0.2123 0.082 Uiso 1 1 calc R B 1
N4B N 0.84507(18) 0.6524(2) 0.14090(14) 0.0288(7) Uani 1 1 d . . .
C1A C 0.6888(2) 0.3910(3) -0.11976(18) 0.0304(8) Uani 1 1 d . . .
C2A C 0.6599(3) 0.3252(3) -0.17256(19) 0.0401(10) Uani 1 1 d . . .
H101 H 0.6632 0.2540 -0.1657 0.048 Uiso 1 1 calc R . .
C3A C 0.6273(3) 0.3621(4) -0.2337(2) 0.0506(12) Uani 1 1 d . . .
H102 H 0.6089 0.3166 -0.2691 0.061 Uiso 1 1 calc R . .
C4A C 0.6208(3) 0.4659(4) -0.2442(2) 0.0483(11) Uani 1 1 d . . .
H103 H 0.5956 0.4909 -0.2869 0.058 Uiso 1 1 calc R . .
C5A C 0.6502(2) 0.5331(3) -0.19425(18) 0.0359(9) Uani 1 1 d . . .
C6A C 0.6438(3) 0.6460(3) -0.2080(2) 0.0424(10) Uani 1 1 d . . .
C7A C 0.6772(3) 0.8187(3) -0.1665(2) 0.0468(11) Uani 1 1 d . . .
H105 H 0.6638 0.8372 -0.2120 0.056 Uiso 1 1 calc R . .
H106 H 0.7323 0.8479 -0.1407 0.056 Uiso 1 1 calc R . .
C8A C 0.6117(3) 0.8631(3) -0.1442(2) 0.0439(10) Uani 1 1 d . . .
H108 H 0.6079 0.9371 -0.1523 0.053 Uiso 1 1 calc R . .
H107 H 0.5569 0.8329 -0.1698 0.053 Uiso 1 1 calc R . .
C9A C 0.6308(3) 0.8443(3) -0.0736(2) 0.0397(9) Uani 1 1 d . . .
H109 H 0.6852 0.8757 -0.0481 0.048 Uiso 1 1 calc R . .
H110 H 0.6360 0.7703 -0.0655 0.048 Uiso 1 1 calc R . .
C10A C 0.5651(2) 0.8862(3) -0.05046(19) 0.0379(9) Uani 1 1 d . . .
H111 H 0.5108 0.8539 -0.0752 0.045 Uiso 1 1 calc R . .
H112 H 0.5591 0.9600 -0.0591 0.045 Uiso 1 1 calc R . .
C11A C 0.5864(3) 0.8679(3) 0.02136(19) 0.0362(9) Uani 1 1 d . . .
H113 H 0.6408 0.8999 0.0462 0.043 Uiso 1 1 calc R . .
H114 H 0.5436 0.9005 0.0343 0.043 Uiso 1 1 calc R . .
C12A C 0.5296(2) 0.7121(3) 0.04853(17) 0.0278(8) Uani 1 1 d . . .
C13A C 0.5429(2) 0.6001(3) 0.06492(16) 0.0260(8) Uani 1 1 d . . .
C14A C 0.4905(2) 0.5533(3) 0.08940(18) 0.0312(8) Uani 1 1 d . . .
H116 H 0.4457 0.5900 0.0938 0.037 Uiso 1 1 calc R . .
C15A C 0.5033(2) 0.4518(3) 0.10774(18) 0.0330(8) Uani 1 1 d . . .
H117 H 0.4671 0.4194 0.1248 0.040 Uiso 1 1 calc R . .
C16A C 0.5672(2) 0.3987(3) 0.10145(17) 0.0307(8) Uani 1 1 d . . .
H118 H 0.5759 0.3301 0.1153 0.037 Uiso 1 1 calc R . .
C17A C 0.6208(2) 0.4436(3) 0.07479(16) 0.0262(8) Uani 1 1 d . . .
C1B C 0.9449(2) 0.3769(3) 0.03845(16) 0.0265(8) Uani 1 1 d . . .
C2B C 1.0223(2) 0.3512(3) 0.03455(18) 0.0333(9) Uani 1 1 d . . .
H201 H 1.0463 0.3953 0.0128 0.040 Uiso 1 1 calc R . .
C3B C 1.0627(2) 0.2638(3) 0.06169(18) 0.0361(9) Uani 1 1 d . . .
H202 H 1.1139 0.2467 0.0578 0.043 Uiso 1 1 calc R . .
C4B C 1.0290(2) 0.1999(3) 0.09506(18) 0.0351(9) Uani 1 1 d . C .
H203 H 1.0573 0.1395 0.1144 0.042 Uiso 1 1 calc R . .
C5B C 0.9556(2) 0.2243(3) 0.09977(16) 0.0294(8) Uani 1 1 d . . .
C6B C 0.9145(2) 0.1633(3) 0.1371(2) 0.0362(9) Uani 1 1 d . C .
C7B C 0.8884(17) 0.1434(13) 0.2367(9) 0.055(4) Uani 0.67(5) 1 d P C 1
H205 H 0.8351 0.1126 0.2083 0.066 Uiso 0.67(5) 1 calc PR C 1
H206 H 0.9242 0.0894 0.2640 0.066 Uiso 0.67(5) 1 calc PR C 1
C8B C 0.8729(8) 0.2223(8) 0.2770(5) 0.050(3) Uani 0.60(2) 1 d P C 1
H208 H 0.9270 0.2540 0.3027 0.060 Uiso 0.60(2) 1 calc PR C 1
H209 H 0.8521 0.1886 0.3074 0.060 Uiso 0.60(2) 1 calc PR C 1
C9B C 0.8104(7) 0.3092(4) 0.2425(4) 0.033(2) Uani 0.66(2) 1 d P C 1
H214 H 0.7519 0.2960 0.2373 0.039 Uiso 0.66(2) 1 calc PR C 1
H212 H 0.8144 0.3334 0.2020 0.039 Uiso 0.66(2) 1 calc PR C 1
C10B C 0.8616(16) 0.3731(11) 0.3033(6) 0.089(8) Uani 0.44(2) 1 d P C 1
H216 H 0.8444 0.3483 0.3381 0.107 Uiso 0.44(2) 1 calc PR C 1
H215 H 0.9204 0.3520 0.3152 0.107 Uiso 0.44(2) 1 calc PR C 1
C11B C 0.8633(8) 0.4747(6) 0.3082(4) 0.045(3) Uiso 0.58(2) 1 d P C 1
H222 H 0.9188 0.4937 0.3401 0.054 Uiso 0.58(2) 1 calc PR C 1
H221 H 0.8219 0.4942 0.3267 0.054 Uiso 0.58(2) 1 calc PR C 1
C7C C 0.920(2) 0.159(3) 0.2472(19) 0.051(7) Uani 0.33(5) 1 d P C 2
H227 H 0.9653 0.1821 0.2868 0.061 Uiso 0.33(5) 1 calc PR C 2
H228 H 0.9202 0.0841 0.2466 0.061 Uiso 0.33(5) 1 calc PR C 2
C8C C 0.8330(12) 0.1974(10) 0.2481(9) 0.051(4) Uiso 0.40(2) 1 d PD C 2
H210 H 0.7872 0.1874 0.2059 0.061 Uiso 0.40(2) 1 calc PR C 2
H207 H 0.8190 0.1624 0.2817 0.061 Uiso 0.40(2) 1 calc PR C 2
C9C C 0.851(2) 0.3087(13) 0.2633(17) 0.076(7) Uiso 0.34(2) 1 d PD C 2
H211 H 0.8543 0.3384 0.2239 0.091 Uiso 0.34(2) 1 calc PR C 2
H213 H 0.9082 0.3108 0.2961 0.091 Uiso 0.34(2) 1 calc PR C 2
C10C C 0.8017(9) 0.3872(7) 0.2861(6) 0.051(3) Uiso 0.56(2) 1 d PD C 2
H218 H 0.7435 0.3825 0.2548 0.061 Uiso 0.56(2) 1 calc PR C 2
H217 H 0.8013 0.3600 0.3270 0.061 Uiso 0.56(2) 1 calc PR C 2
C11C C 0.8155(13) 0.4788(9) 0.2955(7) 0.058(5) Uiso 0.42(2) 1 d P C 2
H219 H 0.8563 0.4873 0.3400 0.070 Uiso 0.42(2) 1 calc PR C 2
H220 H 0.7630 0.5114 0.2934 0.070 Uiso 0.42(2) 1 calc PR C 2
C12B C 0.8678(3) 0.6347(3) 0.2593(2) 0.0435(10) Uani 1 1 d . C .
C13B C 0.8654(2) 0.6948(3) 0.20086(18) 0.0340(9) Uani 1 1 d . . .
C14B C 0.8816(3) 0.7967(3) 0.2081(2) 0.0482(11) Uani 1 1 d . C .
H224 H 0.8964 0.8274 0.2492 0.058 Uiso 1 1 calc R . .
C15B C 0.8766(3) 0.8550(3) 0.1554(2) 0.0556(13) Uani 1 1 d . . .
H225 H 0.8889 0.9255 0.1610 0.067 Uiso 1 1 calc R C .
C16B C 0.8542(3) 0.8129(3) 0.0956(2) 0.0456(11) Uani 1 1 d . C .
H226 H 0.8496 0.8545 0.0599 0.055 Uiso 1 1 calc R . .
C17B C 0.8377(2) 0.7068(3) 0.08665(18) 0.0302(8) Uani 1 1 d . . .
N1S1 N 0.70118(19) 0.2020(2) 0.02236(15) 0.0334(7) Uani 1 1 d . . .
H301 H 0.6607 0.2489 0.0015 0.040 Uiso 1 1 calc R . .
H302 H 0.7504 0.2363 0.0427 0.040 Uiso 1 1 calc R . .
C1S1 C 0.7114(3) 0.1310(3) -0.0256(2) 0.0503(12) Uani 1 1 d . . .
H303 H 0.7265 0.1694 -0.0570 0.075 Uiso 1 1 calc R . .
H304 H 0.6589 0.0949 -0.0477 0.075 Uiso 1 1 calc R . .
H305 H 0.7555 0.0820 -0.0037 0.075 Uiso 1 1 calc R . .
C1S2 C 0.6772(3) 0.1473(3) 0.0719(2) 0.0418(10) Uani 1 1 d . . .
H306 H 0.6707 0.1966 0.1024 0.063 Uiso 1 1 calc R . .
H307 H 0.7208 0.0984 0.0951 0.063 Uiso 1 1 calc R . .
H308 H 0.6244 0.1113 0.0505 0.063 Uiso 1 1 calc R . .
O2S1 O 0.9555(2) 0.6354(3) -0.23092(17) 0.0749(11) Uani 1 1 d . . .
N2S1 N 0.9231(2) 0.5028(3) -0.1807(2) 0.0485(10) Uani 1 1 d . . .
C2S1 C 0.9735(3) 0.5565(3) -0.1995(2) 0.0462(11) Uani 1 1 d . C .
H401 H 1.038(3) 0.521(3) -0.182(2) 0.055 Uiso 1 1 d . . .
C2S2 C 0.9520(4) 0.4105(4) -0.1426(3) 0.0757(17) Uani 1 1 d . C .
H402 H 1.0093 0.3956 -0.1384 0.114 Uiso 1 1 calc R . .
H403 H 0.9157 0.3537 -0.1641 0.114 Uiso 1 1 calc R . .
H404 H 0.9503 0.4203 -0.0999 0.114 Uiso 1 1 calc R . .
C2S3 C 0.8421(9) 0.5265(9) -0.1848(7) 0.054(3) Uani 0.58(2) 1 d P C 1
H405 H 0.8429 0.5405 -0.1417 0.081 Uiso 0.58(2) 1 calc PR C 1
H406 H 0.8050 0.4691 -0.2036 0.081 Uiso 0.58(2) 1 calc PR C 1
H407 H 0.8220 0.5866 -0.2120 0.081 Uiso 0.58(2) 1 calc PR C 1
C2S4 C 0.8366(15) 0.563(3) -0.2093(18) 0.129(12) Uani 0.42(2) 1 d P C 2
H408 H 0.8448 0.6328 -0.1936 0.194 Uiso 0.42(2) 1 calc PR C 2
H409 H 0.7955 0.5293 -0.1956 0.194 Uiso 0.42(2) 1 calc PR C 2
H410 H 0.8164 0.5627 -0.2563 0.194 Uiso 0.42(2) 1 calc PR C 2
O3S1 O 0.1659(3) 0.0577(3) 0.0465(2) 0.0256(10) Uani 0.50 1 d P . .
N3S1 N 0.1371(5) -0.0828(4) 0.0920(4) 0.047(2) Uani 0.50 1 d P . .
C3S1 C 0.1225(5) -0.0135(5) 0.0425(3) 0.0282(16) Uani 0.50 1 d P . .
H501 H 0.0757 -0.0236 0.0037 0.034 Uiso 0.50 1 calc PR . .
C3S2 C 0.2078(6) -0.0711(6) 0.1480(4) 0.053(3) Uani 0.50 1 d P . .
H502 H 0.2392 -0.0114 0.1440 0.079 Uiso 0.50 1 calc PR . .
H503 H 0.2430 -0.1316 0.1548 0.079 Uiso 0.50 1 calc PR . .
H504 H 0.1908 -0.0622 0.1847 0.079 Uiso 0.50 1 calc PR . .
C3S3 C 0.1012(6) -0.1804(8) 0.0854(5) 0.064(3) Uiso 0.50 1 d P . .
H505 H 0.0489 -0.1817 0.0477 0.096 Uiso 0.50 1 calc PR . .
H506 H 0.0899 -0.1967 0.1239 0.096 Uiso 0.50 1 calc PR . .
H507 H 0.1398 -0.2306 0.0801 0.096 Uiso 0.50 1 calc PR . .
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'
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
_geom_angle_publ_flag
O6B Sm1 O1A 138.18(8) . . ?
O6B Sm1 O5B 64.99(8) . . ?
O1A Sm1 O5B 74.39(9) . . ?
O6B Sm1 O2B 94.20(8) . . ?
O1A Sm1 O2B 90.18(8) . . ?
O5B Sm1 O2B 82.93(9) . . ?
O6B Sm1 O5A 84.35(8) . . ?
O1A Sm1 O5A 119.16(9) . . ?
O5B Sm1 O5A 133.01(8) . . ?
O2B Sm1 O5A 136.58(8) . . ?
O6B Sm1 O6A 79.55(8) . . ?
O1A Sm1 O6A 81.20(9) . . ?
O5B Sm1 O6A 75.46(8) . . ?
O2B Sm1 O6A 158.17(8) . . ?
O5A Sm1 O6A 64.11(8) . . ?
O6B Sm1 O2A 157.82(8) . . ?
O1A Sm1 O2A 63.99(8) . . ?
O5B Sm1 O2A 135.96(8) . . ?
O2B Sm1 O2A 83.42(9) . . ?
O5A Sm1 O2A 82.42(8) . . ?
O6A Sm1 O2A 110.10(8) . . ?
O6B Sm1 O1B 81.67(8) . . ?
O1A Sm1 O1B 136.38(8) . . ?
O5B Sm1 O1B 131.77(8) . . ?
O2B Sm1 O1B 65.07(8) . . ?
O5A Sm1 O1B 71.82(8) . . ?
O6A Sm1 O1B 133.32(8) . . ?
O2A Sm1 O1B 77.33(8) . . ?
N1A O1A Sm1 121.13(19) . . ?
C1A O2A Sm1 122.1(2) . . ?
C17A O5A Sm1 122.5(2) . . ?
N4A O6A Sm1 120.12(18) . . ?
N1B O1B Sm1 117.35(18) . . ?
C1B O2B Sm1 122.2(2) . . ?
C17B O5B Sm1 119.9(2) . . ?
N4B O6B Sm1 118.03(19) . . ?
O1A N1A C5A 121.1(3) . . ?
O1A N1A C1A 115.9(3) . . ?
C5A N1A C1A 123.0(3) . . ?
C6A N2A C7A 123.3(3) . . ?
C12A N3A C11A 122.4(3) . . ?
O6A N4A C13A 121.6(3) . . ?
O6A N4A C17A 115.6(3) . . ?
C13A N4A C17A 122.7(3) . . ?
O1B N1B C5B 119.5(3) . . ?
O1B N1B C1B 117.8(3) . . ?
C5B N1B C1B 122.7(3) . . ?
C6B N2B C7C 135.2(17) . . ?
C6B N2B C7B 118.6(9) . . ?
C12B N3B C11B 118.5(5) . . ?
C12B N3B C11C 123.1(6) . . ?
O6B N4B C13B 120.8(3) . . ?
O6B N4B C17B 115.2(3) . . ?
C13B N4B C17B 124.0(3) . . ?
O2A C1A N1A 116.9(3) . . ?
O2A C1A C2A 126.1(3) . . ?
N1A C1A C2A 116.9(3) . . ?
C3A C2A C1A 120.9(4) . . ?
C2A C3A C4A 120.0(4) . . ?
C5A C4A C3A 121.2(4) . . ?
C4A C5A N1A 117.8(4) . . ?
C4A C5A C6A 119.5(4) . . ?
N1A C5A C6A 122.7(4) . . ?
O3A C6A N2A 124.7(4) . . ?
O3A C6A C5A 117.3(4) . . ?
N2A C6A C5A 118.0(4) . . ?
N2A C7A C8A 111.1(3) . . ?
C9A C8A C7A 112.8(3) . . ?
C8A C9A C10A 113.7(3) . . ?
C9A C10A C11A 112.8(3) . . ?
N3A C11A C10A 112.0(3) . . ?
O4A C12A N3A 124.3(3) . . ?
O4A C12A C13A 118.9(3) . . ?
N3A C12A C13A 116.7(3) . . ?
C14A C13A N4A 119.3(3) . . ?
C14A C13A C12A 118.2(3) . . ?
N4A C13A C12A 122.5(3) . . ?
C13A C14A C15A 119.7(3) . . ?
C16A C15A C14A 120.5(3) . . ?
C15A C16A C17A 121.3(3) . . ?
O5A C17A N4A 117.4(3) . . ?
O5A C17A C16A 126.1(3) . . ?
N4A C17A C16A 116.5(3) . . ?
O2B C1B N1B 117.6(3) . . ?
O2B C1B C2B 125.9(3) . . ?
N1B C1B C2B 116.5(3) . . ?
C3B C2B C1B 120.8(4) . . ?
C2B C3B C4B 120.1(4) . . ?
C5B C4B C3B 119.6(3) . . ?
C4B C5B N1B 120.3(3) . . ?
C4B C5B C6B 124.5(3) . . ?
N1B C5B C6B 115.2(3) . . ?
O3B C6B N2B 125.8(4) . . ?
O3B C6B C5B 119.9(4) . . ?
N2B C6B C5B 114.3(3) . . ?
C8B C7B N2B 107.4(12) . . ?
C7B C8B C9B 117.8(11) . . ?
C8B C9B C10B 84.4(11) . . ?
C11B C10B C9B 126.5(12) . . ?
C10B C11B N3B 120.5(8) . . ?
N2B C7C C8C 111(2) . . ?
C9C C8C C7C 101.3(19) . . ?
C8C C9C C10C 129.4(18) . . ?
C11C C10C C9C 128.1(14) . . ?
C10C C11C N3B 119.0(11) . . ?
O4B C12B N3B 124.1(4) . . ?
O4B C12B C13B 118.3(4) . . ?
N3B C12B C13B 117.5(4) . . ?
C14B C13B N4B 118.7(4) . . ?
C14B C13B C12B 118.1(4) . . ?
N4B C13B C12B 123.2(3) . . ?
C13B C14B C15B 119.9(4) . . ?
C16B C15B C14B 121.2(4) . . ?
C15B C16B C17B 120.2(4) . . ?
O5B C17B N4B 119.1(3) . . ?
O5B C17B C16B 124.9(4) . . ?
N4B C17B C16B 116.0(3) . . ?
C1S1 N1S1 C1S2 112.0(3) . . ?
C2S1 N2S1 C2S3 128.9(7) . . ?
C2S1 N2S1 C2S2 121.0(4) . . ?
C2S3 N2S1 C2S2 109.6(7) . . ?
C2S1 N2S1 C2S4 103.9(14) . . ?
C2S2 N2S1 C2S4 135.1(14) . . ?
O2S1 C2S1 N2S1 125.8(5) . . ?
C3S1 N3S1 C3S2 119.0(6) . . ?
C3S1 N3S1 C3S3 125.1(8) . . ?
C3S2 N3S1 C3S3 113.4(8) . . ?
O3S1 C3S1 N3S1 122.7(7) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sm1 O6B 2.383(2) . ?
Sm1 O1A 2.387(2) . ?
Sm1 O5B 2.396(2) . ?
Sm1 O2B 2.398(2) . ?
Sm1 O5A 2.398(2) . ?
Sm1 O6A 2.405(2) . ?
Sm1 O2A 2.427(2) . ?
Sm1 O1B 2.432(2) . ?
O1A N1A 1.345(4) . ?
O2A C1A 1.269(4) . ?
O3A C6A 1.219(5) . ?
O4A C12A 1.223(4) . ?
O5A C17A 1.265(4) . ?
O6A N4A 1.341(4) . ?
O1B N1B 1.358(3) . ?
O2B C1B 1.269(4) . ?
O3B C6B 1.232(5) . ?
O4B C12B 1.219(5) . ?
O5B C17B 1.252(4) . ?
O6B N4B 1.358(4) . ?
N1A C5A 1.379(5) . ?
N1A C1A 1.388(4) . ?
N2A C6A 1.313(5) . ?
N2A C7A 1.464(5) . ?
N3A C12A 1.341(5) . ?
N3A C11A 1.455(4) . ?
N4A C13A 1.381(4) . ?
N4A C17A 1.386(5) . ?
N1B C5B 1.364(4) . ?
N1B C1B 1.376(4) . ?
N2B C6B 1.311(5) . ?
N2B C7C 1.33(3) . ?
N2B C7B 1.545(18) . ?
N3B C12B 1.311(6) . ?
N3B C11B 1.470(9) . ?
N3B C11C 1.532(14) . ?
N4B C13B 1.376(5) . ?
N4B C17B 1.378(5) . ?
C1A C2A 1.401(5) . ?
C2A C3A 1.363(6) . ?
C3A C4A 1.386(6) . ?
C4A C5A 1.369(6) . ?
C5A C6A 1.515(6) . ?
C7A C8A 1.518(6) . ?
C8A C9A 1.515(6) . ?
C9A C10A 1.522(5) . ?
C10A C11A 1.533(6) . ?
C12A C13A 1.517(5) . ?
C13A C14A 1.371(5) . ?
C14A C15A 1.392(6) . ?
C15A C16A 1.362(5) . ?
C16A C17A 1.410(5) . ?
C1B C2B 1.416(5) . ?
C2B C3B 1.366(5) . ?
C3B C4B 1.394(5) . ?
C4B C5B 1.352(5) . ?
C5B C6B 1.519(5) . ?
C7B C8B 1.47(2) . ?
C8B C9B 1.565(11) . ?
C9B C10B 1.566(15) . ?
C10B C11B 1.342(16) . ?
C7C C8C 1.59(4) . ?
C8C C9C 1.511(17) . ?
C9C C10C 1.545(16) . ?
C10C C11C 1.233(14) . ?
C12B C13B 1.521(6) . ?
C13B C14B 1.370(5) . ?
C14B C15B 1.386(6) . ?
C15B C16B 1.369(6) . ?
C16B C17B 1.426(5) . ?
N1S1 C1S1 1.486(5) . ?
N1S1 C1S2 1.510(5) . ?
O2S1 C2S1 1.230(5) . ?
N2S1 C2S1 1.311(6) . ?
N2S1 C2S3 1.406(14) . ?
N2S1 C2S2 1.463(6) . ?
N2S1 C2S4 1.60(3) . ?
O3S1 C3S1 1.184(8) . ?
N3S1 C3S1 1.387(10) . ?
N3S1 C3S2 1.395(12) . ?
N3S1 C3S3 1.413(11) . ?
