#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/07/7000773.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_7000773
loop_
_publ_author_name
'Pan, Mei'
'Zheng, Xiang-Li'
'Liu, Yu'
'Liu, Wei-Sheng'
'Su, Cheng-Yong'
_publ_section_title
;
 Structural and photoluminescent studies of lanthanide complexes with
 tripodal triRNTB (N-substituted tris(benzimidazol-2-ylmethyl)amine):
 ligand substituent, anionic and secondary ligand effects
;
_journal_issue                   12
_journal_name_full               'Dalton Transactions'
_journal_page_first              2157
_journal_page_last               2169
_journal_paper_doi               10.1039/b818322h
_journal_year                    2009
_chemical_formula_sum            'C51 H42.5 N16 O23 Sm'
_chemical_formula_weight         1397.86
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 107.7700(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.1569(11)
_cell_length_b                   21.2008(16)
_cell_length_c                   21.2720(16)
_cell_measurement_temperature    293(2)
_cell_volume                     6079.9(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  APEX
_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  0.0367
_diffrn_reflns_av_sigmaI/netI    0.0450
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            37860
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         1.79
_exptl_absorpt_coefficient_mu    1.058
_exptl_absorpt_correction_T_max  0.8163
_exptl_absorpt_correction_T_min  0.7421
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.527
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             2826
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.308
_refine_diff_density_min         -0.681
_refine_diff_density_rms         0.124
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    geom
_refine_ls_matrix_type           full
_refine_ls_number_parameters     885
_refine_ls_number_reflns         12909
_refine_ls_number_restraints     867
_refine_ls_restrained_S_all      1.129
_refine_ls_R_factor_all          0.0719
_refine_ls_R_factor_gt           0.0561
_refine_ls_shift/su_max          0.018
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0910P)²+7.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1521
_refine_ls_wR_factor_ref         0.1636
_reflns_number_gt                10036
_reflns_number_total             12909
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b818322h.txt
_cod_data_source_block           27
_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_sg_symbol_H-M      P2(1)/c
_cod_original_formula_sum        'C51 H42.50 N16 O23 Sm'
_cod_database_code               7000773
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 0.803009(13) 0.823966(8) 0.085025(8) 0.03854(5) Uani 1 1 d . A .
N1 N 0.7467(2) 0.89631(14) 0.17595(13) 0.0451(7) Uani 1 1 d . A .
N2 N 0.7047(2) 0.76976(14) 0.15640(14) 0.0478(8) Uani 1 1 d . . .
N3 N 0.5794(2) 0.77123(17) 0.19929(16) 0.0590(9) Uani 1 1 d . . .
N4 N 0.6782(2) 0.91858(14) 0.04419(14) 0.0486(8) Uani 1 1 d . . .
N5 N 0.6532(2) 1.02178(14) 0.05130(16) 0.0528(8) Uani 1 1 d . . .
N6 N 0.9381(2) 0.88546(15) 0.17546(14) 0.0488(8) Uani 1 1 d . A .
N7 N 1.0042(3) 0.9172(2) 0.27808(19) 0.0826(13) Uani 1 1 d U . .
N8 N 0.8832(3) 0.95001(15) -0.00656(15) 0.0537(9) Uani 1 1 d . . .
N9 N 0.9679(3) 0.91532(16) -0.20728(16) 0.0598(9) Uani 1 1 d . . .
N10 N 0.7499(3) 0.76500(17) -0.14658(15) 0.0656(10) Uani 1 1 d . . .
N11 N 0.9928(3) 0.73936(19) 0.21172(17) 0.0668(11) Uani 1 1 d U . .
N13 N 1.0717(4) 0.7463(3) -0.0001(2) 0.1099(15) Uani 1 1 d U . .
N14 N 0.5651(3) 0.7477(2) -0.0113(2) 0.0865(14) Uani 1 1 d U B .
N15 N 0.5482(4) 0.5722(2) -0.1635(2) 0.1014(17) Uani 1 1 d U . .
N16 N 0.8637(4) 0.6207(3) 0.0060(3) 0.1198(19) Uani 1 1 d U . .
C1 C 0.6495(3) 0.87447(19) 0.17955(19) 0.0523(9) Uani 1 1 d U . .
H1A H 0.5972 0.8909 0.1422 0.063 Uiso 1 1 calc R . .
H1B H 0.6388 0.8903 0.2196 0.063 Uiso 1 1 calc R . .
C2 C 0.6451(3) 0.80453(19) 0.17914(17) 0.0469(9) Uani 1 1 d U . .
C3 C 0.6779(3) 0.70729(19) 0.16477(19) 0.0565(10) Uani 1 1 d U . .
C4 C 0.7190(4) 0.6511(2) 0.1532(2) 0.0725(12) Uani 1 1 d U . .
H4 H 0.7729 0.6495 0.1370 0.087 Uiso 1 1 calc R . .
C5 C 0.6735(5) 0.5965(3) 0.1678(3) 0.0933(16) Uani 1 1 d U . .
H5A H 0.6982 0.5574 0.1606 0.112 Uiso 1 1 calc R . .
C6 C 0.5928(5) 0.5982(3) 0.1925(3) 0.1015(16) Uani 1 1 d U . .
H6A H 0.5651 0.5605 0.2006 0.122 Uiso 1 1 calc R . .
C7 C 0.5534(4) 0.6542(3) 0.2051(3) 0.0899(14) Uani 1 1 d U . .
H7A H 0.5003 0.6558 0.2222 0.108 Uiso 1 1 calc R . .
C8 C 0.5983(4) 0.7082(2) 0.1907(2) 0.0675(12) Uani 1 1 d U . .
C9 C 0.5011(3) 0.7943(3) 0.2248(2) 0.0821(14) Uani 1 1 d DU . .
H9A H 0.4946 0.7655 0.2586 0.099 Uiso 1 1 calc R . .
H9B H 0.5211 0.8349 0.2456 0.099 Uiso 1 1 calc R . .
C10 C 0.4051(5) 0.8012(3) 0.1757(3) 0.1047(15) Uani 1 1 d DU . .
H10A H 0.3540 0.8173 0.1899 0.126 Uiso 1 1 calc R . .
C11 C 0.3836(5) 0.7869(3) 0.1132(3) 0.1152(17) Uani 1 1 d DU . .
H11A H 0.4323 0.7706 0.0967 0.138 Uiso 1 1 calc R . .
H11B H 0.3195 0.7929 0.0852 0.138 Uiso 1 1 calc R . .
C12 C 0.7390(3) 0.96296(17) 0.15611(18) 0.0516(10) Uani 1 1 d U . .
H12A H 0.8046 0.9815 0.1668 0.062 Uiso 1 1 calc R . .
H12B H 0.7014 0.9860 0.1798 0.062 Uiso 1 1 calc R . .
C13 C 0.6878(3) 0.96734(17) 0.08283(18) 0.0474(9) Uani 1 1 d U . .
C14 C 0.6336(3) 0.94242(19) -0.01891(18) 0.0510(9) Uani 1 1 d U . .
C15 C 0.6037(3) 0.9132(2) -0.0802(2) 0.0643(11) Uani 1 1 d U . .
H15A H 0.6096 0.8698 -0.0840 0.077 Uiso 1 1 calc R . .
C16 C 0.5648(4) 0.9507(3) -0.1356(2) 0.0746(13) Uani 1 1 d U . .
H16A H 0.5454 0.9320 -0.1771 0.090 Uiso 1 1 calc R . .
C17 C 0.5541(4) 1.0153(3) -0.1304(2) 0.0791(13) Uani 1 1 d U . .
H17A H 0.5283 1.0390 -0.1686 0.095 Uiso 1 1 calc R . .
C18 C 0.5810(3) 1.0452(2) -0.0699(2) 0.0698(12) Uani 1 1 d U . .
H18A H 0.5738 1.0886 -0.0663 0.084 Uiso 1 1 calc R . .
C19 C 0.6194(3) 1.00710(19) -0.01457(19) 0.0535(10) Uani 1 1 d U . .
C20 C 0.6545(4) 1.0841(2) 0.0799(3) 0.0786(14) Uani 1 1 d DU . .
H20A H 0.5944 1.1058 0.0551 0.094 Uiso 1 1 calc R . .
H20B H 0.6513 1.0787 0.1245 0.094 Uiso 1 1 calc R . .
C21 C 0.7361(4) 1.1243(4) 0.0830(4) 0.1274(18) Uani 1 1 d DU . .
H21A H 0.7331 1.1645 0.0997 0.153 Uiso 1 1 calc R . .
C22 C 0.8093(5) 1.1127(4) 0.0664(4) 0.152(2) Uani 1 1 d DU . .
H22A H 0.8166 1.0732 0.0494 0.183 Uiso 1 1 calc R . .
H22B H 0.8581 1.1432 0.0709 0.183 Uiso 1 1 calc R . .
C23 C 0.8243(3) 0.8890(2) 0.24063(18) 0.0567(10) Uani 1 1 d U . .
H23A H 0.8153 0.9204 0.2714 0.068 Uiso 1 1 calc R A .
H23B H 0.8194 0.8475 0.2588 0.068 Uiso 1 1 calc R . .
C24 C 0.9209(3) 0.89659(19) 0.23094(18) 0.0547(10) Uani 1 1 d U A .
C25 C 1.0379(3) 0.89948(19) 0.1849(2) 0.0556(10) Uani 1 1 d U . .
C26 C 1.0947(3) 0.8998(2) 0.1422(2) 0.0645(12) Uani 1 1 d U A .
H26A H 1.0682 0.8864 0.0987 0.077 Uiso 1 1 calc R . .
C27 C 1.1914(4) 0.9204(3) 0.1659(3) 0.0810(14) Uani 1 1 d U . .
H27A H 1.2300 0.9209 0.1375 0.097 Uiso 1 1 calc R A .
C28 C 1.2310(4) 0.9393(3) 0.2272(3) 0.1043(18) Uani 1 1 d U A .
H28A H 1.2973 0.9514 0.2410 0.125 Uiso 1 1 calc R . .
C29 C 1.1770(4) 0.9418(3) 0.2722(3) 0.1078(19) Uani 1 1 d U . .
H29A H 1.2045 0.9569 0.3149 0.129 Uiso 1 1 calc R A .
C30 C 1.0785(4) 0.9200(3) 0.2491(2) 0.0772(14) Uani 1 1 d U A .
C34 C 0.8219(3) 0.85214(17) -0.06953(16) 0.0426(8) Uani 1 1 d U . .
C35 C 0.8765(3) 0.90947(17) -0.06287(16) 0.0451(9) Uani 1 1 d U . .
C36 C 0.9224(3) 0.93066(18) -0.10689(17) 0.0479(9) Uani 1 1 d U . .
H36A H 0.9571 0.9686 -0.0998 0.057 Uiso 1 1 calc R . .
C37 C 0.9161(3) 0.89462(18) -0.16197(17) 0.0508(9) Uani 1 1 d U . .
C38 C 0.8598(3) 0.83969(19) -0.17482(18) 0.0541(10) Uani 1 1 d U . .
H38A H 0.8543 0.8162 -0.2127 0.065 Uiso 1 1 calc R . .
C39 C 0.8132(3) 0.82115(16) -0.13078(18) 0.0476(9) Uani 1 1 d U . .
C46 C 0.7188(3) 0.68778(18) 0.00015(19) 0.0539(10) Uani 1 1 d U B .
C47 C 0.6155(4) 0.6960(2) -0.0311(2) 0.0630(12) Uani 1 1 d U . .
C48 C 0.5590(4) 0.6584(2) -0.0822(2) 0.0763(14) Uani 1 1 d U . .
H48A H 0.4912 0.6652 -0.1004 0.092 Uiso 1 1 calc R . .
C49 C 0.6055(4) 0.6108(2) -0.1053(2) 0.0757(14) Uani 1 1 d U . .
C50 C 0.7048(4) 0.5988(2) -0.0782(2) 0.0739(13) Uani 1 1 d U . .
H50A H 0.7360 0.5670 -0.0946 0.089 Uiso 1 1 calc R . .
C51 C 0.7563(4) 0.6356(2) -0.0262(2) 0.0678(12) Uani 1 1 d U . .
O1 O 0.78236(19) 0.82989(11) -0.02815(12) 0.0473(6) Uani 1 1 d U . .
O2 O 0.8789(2) 0.92766(13) 0.04528(12) 0.0582(7) Uani 1 1 d U . .
O3 O 0.8935(3) 1.00703(15) -0.01333(16) 0.0817(10) Uani 1 1 d U . .
O4 O 1.0287(2) 0.95731(17) -0.19048(16) 0.0777(9) Uani 1 1 d U . .
O5 O 0.9470(3) 0.88960(17) -0.26162(16) 0.0892(10) Uani 1 1 d U . .
O6 O 0.7803(3) 0.71998(17) -0.16776(19) 0.0971(11) Uani 1 1 d U . .
O7 O 0.6678(3) 0.76781(18) -0.14078(17) 0.0876(10) Uani 1 1 d U . .
O8 O 0.95669(18) 0.78729(12) 0.08092(12) 0.0519(7) Uani 1 1 d U . .
O9 O 0.9057(2) 0.75403(14) 0.18921(13) 0.0609(8) Uani 1 1 d U A .
O10 O 1.0367(3) 0.7399(2) 0.27055(18) 0.1019(13) Uani 1 1 d U . .
O13 O 1.1130(5) 0.7236(3) -0.0337(3) 0.164(2) Uani 1 1 d U . .
O14 O 1.0401(4) 0.7982(3) -0.0147(3) 0.1562(18) Uani 1 1 d U . .
O15 O 0.7724(2) 0.72121(12) 0.04563(13) 0.0566(7) Uani 1 1 d U . .
O16 O 0.6086(3) 0.79185(15) 0.01967(15) 0.0725(9) Uani 1 1 d U . .
O17 O 0.4735(4) 0.7437(3) -0.0257(3) 0.1502(19) Uani 1 1 d U . .
O18 O 0.5954(4) 0.5386(2) -0.1880(2) 0.1278(16) Uani 1 1 d U . .
O19 O 0.4584(5) 0.5804(3) -0.1796(3) 0.1483(19) Uani 1 1 d U . .
O20 O 0.9100(6) 0.6070(4) -0.0285(4) 0.202(2) Uani 1 1 d U . .
O21 O 0.8949(4) 0.6189(3) 0.0631(3) 0.151(2) Uani 1 1 d U . .
C31 C 1.0134(13) 0.9476(8) 0.3395(7) 0.1526(19) Uani 0.50 1 d PDU A 1
H31A H 1.0389 0.9899 0.3383 0.183 Uiso 0.50 1 calc PR A 1
H31B H 0.9482 0.9513 0.3451 0.183 Uiso 0.50 1 calc PR A 1
C32 C 1.0769(10) 0.9150(8) 0.3945(7) 0.156(2) Uani 0.40 1 d PDU A 1
H32A H 1.0682 0.8718 0.3979 0.187 Uiso 0.40 1 calc PR A 1
C33 C 1.1481(13) 0.9434(10) 0.4411(9) 0.158(2) Uani 0.40 1 d PDU A 1
H33A H 1.1582 0.9866 0.4386 0.190 Uiso 0.40 1 calc PR A 1
H33B H 1.1881 0.9202 0.4763 0.190 Uiso 0.40 1 calc PR A 1
C31' C 1.0139(13) 0.9018(4) 0.3529(8) 0.149(3) Uani 0.50 1 d PDU A 2
H31C H 0.9626 0.8726 0.3557 0.179 Uiso 0.50 1 calc PR A 2
H31D H 1.0783 0.8836 0.3754 0.179 Uiso 0.50 1 calc PR A 2
C32' C 1.0027(12) 0.9598(4) 0.3799(6) 0.1624(19) Uani 0.60 1 d PDU A 2
H32B H 1.0116 0.9599 0.4251 0.195 Uiso 0.60 1 calc PR A 2
C33' C 0.9815(7) 1.0141(4) 0.3506(7) 0.1617(18) Uani 0.60 1 d PDU A 2
H33C H 0.9717 1.0173 0.3054 0.194 Uiso 0.60 1 calc PR A 2
H33D H 0.9761 1.0497 0.3748 0.194 Uiso 0.60 1 calc PR A 2
C40 C 1.0227(3) 0.7465(2) 0.1032(2) 0.0569(10) Uani 1 1 d U B 1
C41 C 1.0508(4) 0.7232(3) 0.1703(3) 0.0601(16) Uani 0.70 1 d PDU B 1
C42 C 1.1282(5) 0.6833(3) 0.1979(4) 0.0828(19) Uani 0.70 1 d PDU B 1
H42A H 1.1424 0.6698 0.2414 0.099 Uiso 0.70 1 calc PR B 1
C43 C 1.1833(6) 0.6641(4) 0.1593(4) 0.0970(19) Uani 0.70 1 d PDU B 1
C44 C 1.1658(6) 0.6843(3) 0.0957(4) 0.0828(19) Uani 0.70 1 d PDU B 1
H44A H 1.2030 0.6692 0.0697 0.099 Uiso 0.70 1 calc PR B 1
C45 C 1.0913(5) 0.7280(3) 0.0714(3) 0.0682(17) Uani 0.70 1 d PDU B 1
N12 N 1.2672(6) 0.6186(5) 0.1883(4) 0.1432(16) Uani 0.70 1 d PDU B 1
O11 O 1.2706(6) 0.5935(4) 0.2405(4) 0.1545(19) Uani 0.70 1 d PDU B 1
O12 O 1.3134(6) 0.6022(4) 0.1507(4) 0.1513(18) Uani 0.70 1 d PDU B 1
C41' C 1.0387(10) 0.7094(6) 0.1575(7) 0.054(4) Uiso 0.30 1 d PD B 2
C42' C 1.1005(8) 0.6594(6) 0.1774(6) 0.056(3) Uiso 0.30 1 d PD B 2
H42' H 1.1101 0.6408 0.2185 0.067 Uiso 0.30 1 calc PR B 2
C43' C 1.1477(9) 0.6377(5) 0.1349(5) 0.061(4) Uiso 0.30 1 d PD B 2
C44' C 1.1327(10) 0.6624(6) 0.0734(6) 0.061(4) Uiso 0.30 1 d PD B 2
H44' H 1.1613 0.6441 0.0438 0.073 Uiso 0.30 1 calc PR B 2
C45' C 1.0736(9) 0.7153(5) 0.0565(6) 0.046(3) Uiso 0.30 1 d PD B 2
N12' N 1.2096(7) 0.5787(5) 0.1548(5) 0.075(4) Uiso 0.30 1 d PD B 2
O11' O 1.2206(7) 0.5554(6) 0.2083(5) 0.085(3) Uiso 0.30 1 d PD B 2
O12' O 1.2499(9) 0.5601(6) 0.1144(6) 0.100(4) Uiso 0.30 1 d PD B 2
O2W' O 0.3365(10) 0.7618(6) 0.8105(6) 0.158(4) Uiso 0.50 1 d P C 1
O1W' O 0.405(2) 0.5641(14) 0.0100(14) 0.177(10) Uiso 0.25 1 d P D 1
O3W' O 0.2558(15) 0.6999(10) 0.8653(10) 0.118(6) Uiso 0.25 1 d P E 1
O1W O 0.4687(19) 0.5195(13) 0.0060(14) 0.171(10) Uiso 0.25 1 d P . 2
O2W O 0.2875(11) 0.7195(7) 0.8282(7) 0.175(5) Uiso 0.50 1 d P F 2
O3W O 0.3759(16) 0.7994(12) 0.8065(10) 0.127(7) Uiso 0.25 1 d P G 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'
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
O15 Sm1 O8 75.42(10) . . ?
O15 Sm1 O1 74.25(9) . . ?
O8 Sm1 O1 78.74(9) . . ?
O15 Sm1 N6 138.34(9) . . ?
O8 Sm1 N6 73.29(10) . . ?
O1 Sm1 N6 124.41(9) . . ?
O15 Sm1 N2 73.99(10) . . ?
O8 Sm1 N2 122.77(9) . . ?
O1 Sm1 N2 134.37(9) . . ?
N6 Sm1 N2 101.04(9) . . ?
O15 Sm1 N4 124.11(9) . . ?
O8 Sm1 N4 141.08(10) . . ?
O1 Sm1 N4 76.08(9) . . ?
N6 Sm1 N4 97.44(9) . . ?
N2 Sm1 N4 95.95(10) . . ?
O15 Sm1 O9 77.02(9) . . ?
O8 Sm1 O9 64.72(9) . . ?
O1 Sm1 O9 138.00(9) . . ?
N6 Sm1 O9 65.07(9) . . ?
N2 Sm1 O9 61.96(9) . . ?
N4 Sm1 O9 145.91(9) . . ?
O15 Sm1 O2 134.37(9) . . ?
O8 Sm1 O2 78.16(9) . . ?
O1 Sm1 O2 64.50(8) . . ?
N6 Sm1 O2 63.32(8) . . ?
N2 Sm1 O2 150.91(9) . . ?
N4 Sm1 O2 64.37(10) . . ?
O9 Sm1 O2 122.73(8) . . ?
O15 Sm1 O16 62.65(10) . . ?
O8 Sm1 O16 134.01(9) . . ?
O1 Sm1 O16 72.71(10) . . ?
N6 Sm1 O16 152.53(10) . . ?
N2 Sm1 O16 63.87(9) . . ?
N4 Sm1 O16 63.75(9) . . ?
O9 Sm1 O16 118.87(9) . . ?
O2 Sm1 O16 118.33(9) . . ?
O15 Sm1 N1 135.10(10) . . ?
O8 Sm1 N1 132.85(9) . . ?
O1 Sm1 N1 135.81(8) . . ?
N6 Sm1 N1 60.74(10) . . ?
N2 Sm1 N1 61.36(9) . . ?
N4 Sm1 N1 60.15(9) . . ?
O9 Sm1 N1 85.89(9) . . ?
O2 Sm1 N1 89.69(9) . . ?
O16 Sm1 N1 91.89(9) . . ?
C12 N1 C1 109.1(3) . . ?
C12 N1 C23 109.7(3) . . ?
C1 N1 C23 110.9(3) . . ?
C12 N1 Sm1 110.1(2) . . ?
C1 N1 Sm1 109.5(2) . . ?
C23 N1 Sm1 107.5(2) . . ?
C2 N2 C3 104.6(3) . . ?
C2 N2 Sm1 118.7(2) . . ?
C3 N2 Sm1 134.4(3) . . ?
C2 N3 C8 106.6(4) . . ?
C2 N3 C9 128.6(4) . . ?
C8 N3 C9 124.8(4) . . ?
C13 N4 C14 104.5(3) . . ?
C13 N4 Sm1 117.7(2) . . ?
C14 N4 Sm1 130.9(2) . . ?
C13 N5 C19 105.9(3) . . ?
C13 N5 C20 127.8(3) . . ?
C19 N5 C20 126.2(3) . . ?
C24 N6 C25 107.0(3) . . ?
C24 N6 Sm1 117.6(3) . . ?
C25 N6 Sm1 133.9(3) . . ?
C24 N7 C30 107.0(4) . . ?
C24 N7 C31 129.3(9) . . ?
C30 N7 C31 121.6(9) . . ?
C24 N7 C31' 117.4(7) . . ?
C30 N7 C31' 127.9(7) . . ?
C31 N7 C31' 38.8(7) . . ?
O2 N8 O3 121.9(3) . . ?
O2 N8 C35 120.5(3) . . ?
O3 N8 C35 117.7(3) . . ?
O4 N9 O5 123.2(4) . . ?
O4 N9 C37 119.0(3) . . ?
O5 N9 C37 117.8(3) . . ?
O6 N10 O7 123.3(4) . . ?
O6 N10 C39 118.1(4) . . ?
O7 N10 C39 118.5(4) . . ?
O10 N11 O9 122.7(4) . . ?
O10 N11 C41 115.5(4) . . ?
O9 N11 C41 121.8(4) . . ?
O10 N11 C41' 123.2(6) . . ?
O9 N11 C41' 113.5(5) . . ?
C41 N11 C41' 13.2(6) . . ?
O13 N13 O14 116.3(6) . . ?
O13 N13 C45' 117.7(7) . . ?
O14 N13 C45' 125.5(7) . . ?
O13 N13 C45 122.8(6) . . ?
O14 N13 C45 116.1(5) . . ?
C45' N13 C45 16.3(6) . . ?
O16 N14 O17 120.8(5) . . ?
O16 N14 C47 122.5(4) . . ?
O17 N14 C47 116.7(5) . . ?
O18 N15 O19 129.1(6) . . ?
O18 N15 C49 116.8(5) . . ?
O19 N15 C49 114.1(6) . . ?
O21 N16 O20 123.2(7) . . ?
O21 N16 C51 119.6(6) . . ?
O20 N16 C51 117.0(6) . . ?
N1 C1 C2 110.5(3) . . ?
N1 C1 H1A 109.5 . . ?
C2 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 108.1 . . ?
N2 C2 N3 114.1(4) . . ?
N2 C2 C1 122.1(3) . . ?
N3 C2 C1 123.8(4) . . ?
C4 C3 C8 121.1(4) . . ?
C4 C3 N2 130.3(4) . . ?
C8 C3 N2 108.6(4) . . ?
C3 C4 C5 115.1(5) . . ?
C3 C4 H4 122.4 . . ?
C5 C4 H4 122.4 . . ?
C6 C5 C4 123.1(5) . . ?
C6 C5 H5A 118.5 . . ?
C4 C5 H5A 118.5 . . ?
C7 C6 C5 121.5(5) . . ?
C7 C6 H6A 119.2 . . ?
C5 C6 H6A 119.2 . . ?
C6 C7 C8 115.4(6) . . ?
C6 C7 H7A 122.3 . . ?
C8 C7 H7A 122.3 . . ?
N3 C8 C7 130.3(5) . . ?
N3 C8 C3 106.0(4) . . ?
C7 C8 C3 123.7(5) . . ?
C10 C9 N3 114.8(5) . . ?
C10 C9 H9A 108.6 . . ?
N3 C9 H9A 108.6 . . ?
C10 C9 H9B 108.6 . . ?
N3 C9 H9B 108.6 . . ?
H9A C9 H9B 107.6 . . ?
C11 C10 C9 126.0(6) . . ?
C11 C10 H10A 117.0 . . ?
C9 C10 H10A 117.0 . . ?
C10 C11 H11A 120.0 . . ?
C10 C11 H11B 120.0 . . ?
H11A C11 H11B 120.0 . . ?
N1 C12 C13 109.0(3) . . ?
N1 C12 H12A 109.9 . . ?
C13 C12 H12A 109.9 . . ?
N1 C12 H12B 109.9 . . ?
C13 C12 H12B 109.9 . . ?
H12A C12 H12B 108.3 . . ?
N4 C13 N5 114.4(3) . . ?
N4 C13 C12 121.9(3) . . ?
N5 C13 C12 123.6(3) . . ?
C15 C14 N4 131.5(4) . . ?
C15 C14 C19 119.5(4) . . ?
N4 C14 C19 109.0(3) . . ?
C14 C15 C16 118.1(4) . . ?
C14 C15 H15A 121.0 . . ?
C16 C15 H15A 121.0 . . ?
C17 C16 C15 121.5(4) . . ?
C17 C16 H16A 119.3 . . ?
C15 C16 H16A 119.3 . . ?
C18 C17 C16 121.5(4) . . ?
C18 C17 H17A 119.2 . . ?
C16 C17 H17A 119.2 . . ?
C17 C18 C19 116.5(4) . . ?
C17 C18 H18A 121.8 . . ?
C19 C18 H18A 121.8 . . ?
N5 C19 C14 106.2(3) . . ?
N5 C19 C18 131.0(4) . . ?
C14 C19 C18 122.8(4) . . ?
C21 C20 N5 118.1(5) . . ?
C21 C20 H20A 107.8 . . ?
N5 C20 H20A 107.8 . . ?
C21 C20 H20B 107.8 . . ?
N5 C20 H20B 107.8 . . ?
H20A C20 H20B 107.1 . . ?
C22 C21 C20 128.1(8) . . ?
C22 C21 H21A 115.9 . . ?
C20 C21 H21A 115.9 . . ?
C21 C22 H22A 120.0 . . ?
C21 C22 H22B 120.0 . . ?
H22A C22 H22B 120.0 . . ?
C24 C23 N1 108.6(3) . . ?
C24 C23 H23A 110.0 . . ?
N1 C23 H23A 110.0 . . ?
C24 C23 H23B 110.0 . . ?
N1 C23 H23B 110.0 . . ?
H23A C23 H23B 108.3 . . ?
N6 C24 N7 111.5(4) . . ?
N6 C24 C23 123.7(3) . . ?
N7 C24 C23 124.8(4) . . ?
C30 C25 C26 119.9(4) . . ?
C30 C25 N6 107.8(4) . . ?
C26 C25 N6 132.1(4) . . ?
C27 C26 C25 118.2(5) . . ?
C27 C26 H26A 120.9 . . ?
C25 C26 H26A 120.9 . . ?
C28 C27 C26 122.3(6) . . ?
C28 C27 H27A 118.8 . . ?
C26 C27 H27A 118.8 . . ?
C27 C28 C29 122.3(6) . . ?
C27 C28 H28A 118.8 . . ?
C29 C28 H28A 118.8 . . ?
C28 C29 C30 116.1(6) . . ?
C28 C29 H29A 122.0 . . ?
C30 C29 H29A 122.0 . . ?
N7 C30 C25 106.6(4) . . ?
N7 C30 C29 132.1(5) . . ?
C25 C30 C29 121.2(5) . . ?
O1 C34 C35 126.1(3) . . ?
O1 C34 C39 121.8(3) . . ?
C35 C34 C39 112.1(3) . . ?
C36 C35 C34 124.7(3) . . ?
C36 C35 N8 116.4(3) . . ?
C34 C35 N8 118.9(3) . . ?
C35 C36 C37 118.6(3) . . ?
C35 C36 H36A 120.7 . . ?
C37 C36 H36A 120.7 . . ?
C36 C37 C38 121.1(4) . . ?
C36 C37 N9 118.9(3) . . ?
C38 C37 N9 120.0(3) . . ?
C39 C38 C37 118.5(3) . . ?
C39 C38 H38A 120.8 . . ?
C37 C38 H38A 120.8 . . ?
C38 C39 C34 124.8(3) . . ?
C38 C39 N10 117.9(3) . . ?
C34 C39 N10 117.3(3) . . ?
O15 C46 C51 122.5(4) . . ?
O15 C46 C47 125.9(4) . . ?
C51 C46 C47 111.6(4) . . ?
C48 C47 C46 124.1(5) . . ?
C48 C47 N14 116.6(4) . . ?
C46 C47 N14 119.2(4) . . ?
C49 C48 C47 118.5(5) . . ?
C49 C48 H48A 120.7 . . ?
C47 C48 H48A 120.7 . . ?
C50 C49 C48 121.8(4) . . ?
C50 C49 N15 118.2(5) . . ?
C48 C49 N15 119.9(5) . . ?
C51 C50 C49 117.4(5) . . ?
C51 C50 H50A 121.3 . . ?
C49 C50 H50A 121.3 . . ?
C50 C51 C46 126.5(4) . . ?
C50 C51 N16 117.7(5) . . ?
C46 C51 N16 115.8(4) . . ?
C34 O1 Sm1 142.3(2) . . ?
N8 O2 Sm1 137.4(2) . . ?
C40 O8 Sm1 144.0(3) . . ?
N11 O9 Sm1 133.7(3) . . ?
C46 O15 Sm1 144.2(3) . . ?
N14 O16 Sm1 137.2(3) . . ?
C32 C31 N7 113.1(14) . . ?
C32 C31 H31A 109.0 . . ?
N7 C31 H31A 109.0 . . ?
C32 C31 H31B 109.0 . . ?
N7 C31 H31B 109.0 . . ?
H31A C31 H31B 107.8 . . ?
C33 C32 C31 122.8(17) . . ?
C33 C32 H32A 118.6 . . ?
C31 C32 H32A 118.6 . . ?
C32 C33 H33A 120.0 . . ?
C32 C33 H33B 120.0 . . ?
H33A C33 H33B 120.0 . . ?
C32' C31' N7 104.3(8) . . ?
C32' C31' H31C 110.9 . . ?
N7 C31' H31C 110.9 . . ?
C32' C31' H31D 110.9 . . ?
N7 C31' H31D 110.9 . . ?
H31C C31' H31D 108.9 . . ?
C33' C32' C31' 128.7(13) . . ?
C33' C32' H32B 115.7 . . ?
C31' C32' H32B 115.7 . . ?
C32' C33' H33C 120.0 . . ?
C32' C33' H33D 120.0 . . ?
H33C C33' H33D 120.0 . . ?
O8 C40 C45 123.8(4) . . ?
O8 C40 C41 123.8(4) . . ?
C45 C40 C41 111.1(4) . . ?
C42 C41 N11 115.1(6) . . ?
C42 C41 C40 125.3(6) . . ?
N11 C41 C40 119.6(4) . . ?
C43 C42 C41 117.3(7) . . ?
C43 C42 H42A 121.3 . . ?
C41 C42 H42A 121.3 . . ?
C42 C43 C44 122.8(7) . . ?
C42 C43 N12 118.1(7) . . ?
C44 C43 N12 119.1(7) . . ?
C43 C44 C45 117.9(7) . . ?
C43 C44 H44A 121.0 . . ?
C45 C44 H44A 121.0 . . ?
C44 C45 C40 124.8(6) . . ?
C44 C45 N13 115.8(6) . . ?
C40 C45 N13 118.3(5) . . ?
O11 N12 O12 126.1(9) . . ?
O11 N12 C43 117.3(8) . . ?
O12 N12 C43 115.2(8) . . ?
C42' C41' N11 116.4(10) . . ?
C41' C42' C43' 117.2(11) . . ?
C41' C42' H42' 121.4 . . ?
C43' C42' H42' 121.4 . . ?
C42' C43' C44' 122.9(10) . . ?
C42' C43' N12' 117.1(10) . . ?
C44' C43' N12' 119.6(10) . . ?
C43' C44' C45' 117.8(12) . . ?
C43' C44' H44' 121.1 . . ?
C45' C44' H44' 121.1 . . ?
N13 C45' C44' 117.9(11) . . ?
O11' N12' O12' 124.9(12) . . ?
O11' N12' C43' 120.0(11) . . ?
O12' N12' C43' 115.0(10) . . ?
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 O15 2.327(3) . ?
Sm1 O8 2.337(3) . ?
Sm1 O1 2.338(2) . ?
Sm1 N6 2.610(3) . ?
Sm1 N2 2.617(3) . ?
Sm1 N4 2.639(3) . ?
Sm1 O9 2.694(3) . ?
Sm1 O2 2.694(3) . ?
Sm1 O16 2.763(3) . ?
Sm1 N1 2.770(3) . ?
N1 C12 1.469(5) . ?
N1 C1 1.476(5) . ?
N1 C23 1.484(4) . ?
N2 C2 1.318(5) . ?
N2 C3 1.404(5) . ?
N3 C2 1.338(5) . ?
N3 C8 1.386(6) . ?
N3 C9 1.459(6) . ?
N4 C13 1.302(5) . ?
N4 C14 1.392(4) . ?
N5 C13 1.350(5) . ?
N5 C19 1.371(5) . ?
N5 C20 1.452(6) . ?
N6 C24 1.297(5) . ?
N6 C25 1.397(5) . ?
N7 C24 1.366(5) . ?
N7 C30 1.373(7) . ?
N7 C31 1.426(17) . ?
N7 C31' 1.589(17) . ?
N8 O2 1.219(4) . ?
N8 O3 1.231(4) . ?
N8 C35 1.454(5) . ?
N9 O4 1.214(5) . ?
N9 O5 1.230(4) . ?
N9 C37 1.447(5) . ?
N10 O6 1.190(5) . ?
N10 O7 1.207(5) . ?
N10 C39 1.466(5) . ?
N11 O10 1.216(5) . ?
N11 O9 1.219(4) . ?
N11 C41 1.417(8) . ?
N11 C41' 1.617(15) . ?
N13 O13 1.158(7) . ?
N13 O14 1.192(8) . ?
N13 C45' 1.366(13) . ?
N13 C45 1.511(8) . ?
N14 O16 1.201(5) . ?
N14 O17 1.241(7) . ?
N14 C47 1.439(7) . ?
N15 O18 1.199(7) . ?
N15 O19 1.224(8) . ?
N15 C49 1.498(6) . ?
N16 O21 1.160(8) . ?
N16 O20 1.160(9) . ?
N16 C51 1.498(7) . ?
C1 C2 1.484(5) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C3 C4 1.381(7) . ?
C3 C8 1.397(7) . ?
C4 C5 1.404(8) . ?
C4 H4 0.9300 . ?
C5 C6 1.396(9) . ?
C5 H5A 0.9300 . ?
C6 C7 1.372(9) . ?
C6 H6A 0.9300 . ?
C7 C8 1.389(7) . ?
C7 H7A 0.9300 . ?
C9 C10 1.446(7) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.306(7) . ?
C10 H10A 0.9300 . ?
C11 H11A 0.9300 . ?
C11 H11B 0.9300 . ?
C12 C13 1.508(5) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C14 C15 1.387(6) . ?
C14 C19 1.393(6) . ?
C15 C16 1.388(6) . ?
C15 H15A 0.9300 . ?
C16 C17 1.387(7) . ?
C16 H16A 0.9300 . ?
C17 C18 1.379(7) . ?
C17 H17A 0.9300 . ?
C18 C19 1.395(6) . ?
C18 H18A 0.9300 . ?
C20 C21 1.421(8) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 C22 1.218(8) . ?
C21 H21A 0.9300 . ?
C22 H22A 0.9300 . ?
C22 H22B 0.9300 . ?
C23 C24 1.454(6) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C25 C30 1.380(6) . ?
C25 C26 1.383(7) . ?
C26 C27 1.378(6) . ?
C26 H26A 0.9300 . ?
C27 C28 1.314(8) . ?
C27 H27A 0.9300 . ?
C28 C29 1.397(10) . ?
C28 H28A 0.9300 . ?
C29 C30 1.407(8) . ?
C29 H29A 0.9300 . ?
C34 O1 1.270(4) . ?
C34 C35 1.424(5) . ?
C34 C39 1.431(5) . ?
C35 C36 1.368(5) . ?
C36 C37 1.379(5) . ?
C36 H36A 0.9300 . ?
C37 C38 1.390(6) . ?
C38 C39 1.358(6) . ?
C38 H38A 0.9300 . ?
C46 O15 1.251(4) . ?
C46 C51 1.414(6) . ?
C46 C47 1.421(6) . ?
C47 C48 1.388(6) . ?
C48 C49 1.375(8) . ?
C48 H48A 0.9300 . ?
C49 C50 1.371(7) . ?
C50 C51 1.368(6) . ?
C50 H50A 0.9300 . ?
O8 C40 1.256(5) . ?
C31 C32 1.419(15) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 C33 1.323(10) . ?
C32 H32A 0.9300 . ?
C33 H33A 0.9300 . ?
C33 H33B 0.9300 . ?
C31' C32' 1.387(12) . ?
C31' H31C 0.9700 . ?
C31' H31D 0.9700 . ?
C32' C33' 1.299(9) . ?
C32' H32B 0.9300 . ?
C33' H33C 0.9300 . ?
C33' H33D 0.9300 . ?
C40 C45 1.399(8) . ?
C40 C41 1.447(7) . ?
C41 C42 1.367(8) . ?
C42 C43 1.356(11) . ?
C42 H42A 0.9300 . ?
C43 C44 1.367(10) . ?
C43 N12 1.508(10) . ?
C44 C45 1.380(9) . ?
C44 H44A 0.9300 . ?
N12 O11 1.220(10) . ?
N12 O12 1.227(11) . ?
C41' C42' 1.358(14) . ?
C42' C43' 1.359(14) . ?
C42' H42' 0.9300 . ?
C43' C44' 1.365(14) . ?
C43' N12' 1.510(13) . ?
C44' C45' 1.380(14) . ?
C44' H44' 0.9300 . ?
N12' O11' 1.206(13) . ?
N12' O12' 1.233(14) . ?
O1W O1W 1.29(5) 3_665 ?
