#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/32/4303294.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_4303294
loop_
_publ_author_name
'Jason D. Dorweiler'
'Victor N. Nemykin'
'Amanda N. Ley'
'Robert D. Pike'
'Steven M. Berry'
_publ_contact_author_address
; 
 Department of Chemistry and Biochemistry
 University of Minnesota Duluth
 1039 University Drive
 Duluth, MN 55812, USA  
;
_publ_contact_author_email       vnemykin@d.umn.edu
_publ_contact_author_fax         '+1 218 7266729'
_publ_contact_author_name        'Victor Nemykin'
_publ_contact_author_phone       '+1 218 7266729'
_publ_section_title
;
Structural and NMR Characterization of Sm(III), Eu(III), and Yb(III)
Complexes of an Amide Based Polydentate Ligand Exhibiting Paramagnetic
Chemical Exchange Saturation Transfer Abilities
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9365
_journal_page_last               9376
_journal_paper_doi               10.1021/ic901191a
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety         'C40 H75 N10 O17 Sm1'
_chemical_formula_sum            'C40 H75 N10 O17 Sm'
_chemical_formula_weight         1118.49
_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
_audit_creation_date             09-01-30
_audit_creation_method           CRYSTALS_ver_12.85
_audit_update_record
;
2009-02-02 # Formatted by publCIF
;
_cell_angle_alpha                90
_cell_angle_beta                 102.39(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.198(4)
_cell_length_b                   16.070(3)
_cell_length_c                   16.119(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      18
_cell_measurement_theta_min      15
_cell_volume                     5363.1(18)
_computing_cell_refinement       'USER DEFINED CELL REFINEMENT'
_computing_data_collection       'USER DEFINED DATA COLLECTION'
_computing_data_reduction        'USER DEFINED DATA REDUCTION'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SHELXS 86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      298
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       Unknown
_diffrn_measurement_device_type  Serial
_diffrn_measurement_method       ω/2θ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.000
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            12746
_diffrn_reflns_theta_full        27.497
_diffrn_reflns_theta_max         27.497
_diffrn_reflns_theta_min         2.189
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.168
_exptl_absorpt_correction_T_max  0.71
_exptl_absorpt_correction_T_min  0.63
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.385
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2332
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         2.56
_refine_diff_density_min         -1.00
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.8999
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     613
_refine_ls_number_reflns         7428
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1139
_refine_ls_R_factor_gt           0.0617
_refine_ls_shift/su_max          0.005762
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 29.9 39.6 22.5 4.98 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1530
_refine_ls_wR_factor_gt          0.1319
_refine_ls_wR_factor_ref         0.1312
_reflns_limit_h_max              26
_reflns_limit_h_min              -27
_reflns_limit_k_max              20
_reflns_limit_k_min              0
_reflns_limit_l_max              20
_reflns_limit_l_min              0
_reflns_number_gt                7649
_reflns_number_total             12305
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_r_factor_ref   0.0599
_oxford_refine_ls_scale          0.18366(10)
_oxford_reflns_number_all        12265
_oxford_reflns_threshold_expression_ref I>3.0\s(I)
_oxford_structure_analysis_title 'Amid in P2(1)/n'
_cod_data_source_file            ic901191a_si_002_1.cif
_cod_data_source_block           Sm(III)L
_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      'P 1 21/c 1 '
_cod_original_formula_sum        'C40 H75 N10 O17 Sm1'
_cod_database_code               4303294
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x,y+1/2,-z+1/2
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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_oxford_atom_site_special_shape
_atom_site_attached_hydrogens
O1 O 0.1488(3) -0.0612(4) 0.3848(4) 0.0694 1.0000 Uani . . . . . . .
O2 O 0.2495(3) -0.1496(3) 0.3590(4) 0.0669 1.0000 Uani . . . . . . .
O3 O 0.3532(3) -0.0591(3) 0.3461(4) 0.0687 1.0000 Uani . . . . . . .
O4 O 0.3290(2) 0.1111(3) 0.4373(3) 0.0512 1.0000 Uani . . . . . . .
O5 O 0.2110(3) -0.0221(3) 0.2283(3) 0.0574 1.0000 Uani . . . . . . .
O6 O 0.2965(3) -0.0493(3) 0.5107(3) 0.0568 1.0000 Uani . . . . . . .
C7 C 0.0823(6) -0.0537(9) 0.1044(8) 0.1136 1.0000 Uani . . . . . . .
O8 O 0.1837(2) 0.1213(3) 0.3367(3) 0.0545 1.0000 Uani . . . . . . .
N1 N 0.3066(3) 0.0929(4) 0.2649(4) 0.0476 1.0000 Uani . . . . . . .
C2 C 0.3618(4) 0.0456(6) 0.2468(6) 0.0729 1.0000 Uani . . . . . . .
C3 C 0.3907(7) -0.0091(11) 0.3053(13) 0.2026 1.0000 Uani . . . . . . .
C5 C 0.3529(6) -0.1451(7) 0.3329(10) 0.1103 1.0000 Uani . . . . . . .
C6 C 0.3040(8) -0.1887(6) 0.3466(14) 0.1674 1.0000 Uani . . . . . . .
C8 C 0.1966(9) -0.1908(8) 0.3743(14) 0.1660 1.0000 Uani . . . . . . .
C9 C 0.1445(7) -0.1492(8) 0.3796(13) 0.1508 1.0000 Uani . . . . . . .
C11 C 0.1092(4) -0.0166(7) 0.4322(7) 0.0824 1.0000 Uani . . . . . . .
C12 C 0.1493(4) 0.0138(6) 0.5131(6) 0.0712 1.0000 Uani . . . . . . .
Sm1 Sm 0.252318(16) 0.007241(18) 0.37451(2) 0.0410 1.0000 Uani . . . . . . .
N2 N 0.2041(3) 0.0672(4) 0.5007(4) 0.0523 1.0000 Uani . . . . . . .
C19 C 0.3271(4) 0.1745(5) 0.3035(5) 0.0556 1.0000 Uani . . . . . . .
C20 C 0.3543(4) 0.1639(5) 0.3959(5) 0.0518 1.0000 Uani . . . . . . .
N21 N 0.4029(3) 0.2118(4) 0.4319(4) 0.0564 1.0000 Uani . . . . . . .
C22 C 0.4340(4) 0.2173(5) 0.5229(5) 0.0622 1.0000 Uani . . . . . . .
C23 C 0.4570(5) 0.1316(6) 0.5565(7) 0.0854 1.0000 Uani . . . . . . .
C24 C 0.4926(5) 0.2739(7) 0.5286(7) 0.0923 1.0000 Uani . . . . . . .
C25 C 0.3875(6) 0.2550(7) 0.5714(7) 0.0912 1.0000 Uani . . . . . . .
C26 C 0.2563(4) 0.1043(5) 0.1860(5) 0.0599 1.0000 Uani . . . . . . .
C27 C 0.2153(4) 0.0256(5) 0.1681(5) 0.0543 1.0000 Uani . . . . . . .
N28 N 0.1837(4) 0.0158(5) 0.0902(4) 0.0710 1.0000 Uani . . . . . . .
C29 C 0.1366(5) -0.0530(7) 0.0574(6) 0.0833 1.0000 Uani . . . . . . .
C30 C 0.1730(7) -0.1343(8) 0.0695(10) 0.1305 1.0000 Uani . . . . . . .
C32 C 0.1113(8) -0.0342(11) -0.0347(8) 0.1589 1.0000 Uani . . . . . . .
C33 C 0.2553(4) 0.0653(5) 0.5797(5) 0.0594 1.0000 Uani . . . . . . .
C34 C 0.2960(4) -0.0136(5) 0.5792(5) 0.0542 1.0000 Uani . . . . . . .
N35 N 0.3310(3) -0.0358(4) 0.6530(4) 0.0585 1.0000 Uani . . . . . . .
C36 C 0.3781(4) -0.1069(5) 0.6670(5) 0.0644 1.0000 Uani . . . . . . .
C37 C 0.4049(7) -0.1091(8) 0.7631(7) 0.1160 1.0000 Uani . . . . . . .
C38 C 0.3433(5) -0.1875(6) 0.6384(8) 0.0957 1.0000 Uani . . . . . . .
C39 C 0.4317(5) -0.0911(6) 0.6199(8) 0.0906 1.0000 Uani . . . . . . .
C40 C 0.1827(4) 0.1540(5) 0.4804(5) 0.0572 1.0000 Uani . . . . . . .
C41 C 0.1575(4) 0.1621(5) 0.3865(5) 0.0563 1.0000 Uani . . . . . . .
N42 N 0.1095(3) 0.2135(4) 0.3611(4) 0.0636 1.0000 Uani . . . . . . .
C43 C 0.0798(4) 0.2364(6) 0.2717(6) 0.0712 1.0000 Uani . . . . . . .
C44 C 0.0250(5) 0.2973(8) 0.2766(8) 0.1088 1.0000 Uani . . . . . . .
C45 C 0.1285(5) 0.2783(7) 0.2308(7) 0.0918 1.0000 Uani . . . . . . .
C46 C 0.0516(6) 0.1590(7) 0.2228(8) 0.1057 1.0000 Uani . . . . . . .
O47 O 0.3242(4) 0.0834(6) 0.7823(6) 0.1405 1.0000 Uani . . . . . . .
O48 O 0.0436(5) 0.2275(6) 0.9888(7) 0.1219 1.0000 Uani . . . . . . .
N49 N 0.0104(4) 0.2788(7) 1.0166(6) 0.0811 1.0000 Uani . . . . . . .
O50 O 0.0277(5) 0.3497(6) 1.0254(8) 0.1381 1.0000 Uani . . . . . . .
O51 O -0.0376(4) 0.2542(6) 1.0405(6) 0.1207 1.0000 Uani . . . . . . .
O52 O 0.2614(5) 0.1840(7) 0.8926(6) 0.1294 1.0000 Uani . . . . . . .
N53 N 0.2488(3) 0.1353(3) 0.9417(4) 0.0380 1.0000 Uani . . . . . . .
O54 O 0.2125(5) 0.1536(5) 0.9873(6) 0.1180 1.0000 Uani . . . . . . .
O55 O 0.2643(7) 0.0716(8) 0.9427(11) 0.1991 1.0000 Uani . . . . . . .
O56 O 0.4880(12) 0.2149(14) 0.7845(11) 0.2756 1.0000 Uani . . . . . . .
N58 N 0.4849(4) 0.1592(7) 0.8039(6) 0.0696 1.0000 Uani . . . . . . .
O59 O 0.4472(8) 0.1442(14) 0.8353(12) 0.2715 1.0000 Uani . . . . . . .
N60 N 0.6682(10) 0.1457(12) 0.0285(15) 0.2033 1.0000 Uani . . . . . . .
C61 C 0.6355(10) 0.0895(12) 0.0108(13) 0.1404 1.0000 Uani . . . . . . .
C62 C 0.5956(9) 0.0206(10) -0.0076(11) 0.1465 1.0000 Uani . . . . . . .
C63 C 0.9071(10) 0.0245(10) 0.2924(11) 0.1277 1.0000 Uani . . . . . . .
C64 C 0.8463(12) 0.0223(13) 0.2417(10) 0.1489 1.0000 Uani . . . . . . .
C65 C 0.8063(9) 0.0906(14) 0.2484(12) 0.1391 1.0000 Uani . . . . . . .
C66 C 0.8238(8) 0.1528(11) 0.2991(13) 0.1415 1.0000 Uani . . . . . . .
C67 C 0.8847(8) 0.1520(10) 0.3475(11) 0.1248 1.0000 Uani . . . . . . .
C68 C 0.9260(7) 0.0875(11) 0.3441(10) 0.1244 1.0000 Uani . . . . . . .
H71 H 0.0529 -0.0990 0.0848 0.1610 1.0000 Uiso R . . . . . .
H72 H 0.0988 -0.0599 0.1648 0.1611 1.0000 Uiso R . . . . . .
H73 H 0.0596 -0.0013 0.0940 0.1611 1.0000 Uiso R . . . . . .
H112 H 0.0761 -0.0538 0.4441 0.1041 1.0000 Uiso R . . . . . .
H111 H 0.0885 0.0313 0.3995 0.1044 1.0000 Uiso R . . . . . .
H121 H 0.1677 -0.0364 0.5444 0.0924 1.0000 Uiso R . . . . . .
H122 H 0.1220 0.0429 0.5459 0.0921 1.0000 Uiso R . . . . . .
H191 H 0.3580 0.1997 0.2747 0.0671 1.0000 Uiso R . . . . . .
H192 H 0.2894 0.2106 0.2962 0.0676 1.0000 Uiso R . . . . . .
H231 H 0.4801 0.1370 0.6139 0.1220 1.0000 Uiso R . . . . . .
H232 H 0.4857 0.1090 0.5232 0.1219 1.0000 Uiso R . . . . . .
H233 H 0.4207 0.0951 0.5544 0.1220 1.0000 Uiso R . . . . . .
H241 H 0.5126 0.2812 0.5871 0.1341 1.0000 Uiso R . . . . . .
H242 H 0.5215 0.2471 0.4988 0.1342 1.0000 Uiso R . . . . . .
H243 H 0.4790 0.3268 0.5030 0.1340 1.0000 Uiso R . . . . . .
H251 H 0.4087 0.2608 0.6306 0.1340 1.0000 Uiso R . . . . . .
H252 H 0.3742 0.3090 0.5477 0.1342 1.0000 Uiso R . . . . . .
H253 H 0.3503 0.2190 0.5662 0.1340 1.0000 Uiso R . . . . . .
H262 H 0.2770 0.1153 0.1383 0.0702 1.0000 Uiso R . . . . . .
H261 H 0.2281 0.1511 0.1928 0.0704 1.0000 Uiso R . . . . . .
H301 H 0.2070 -0.1310 0.0382 0.1782 1.0000 Uiso R . . . . . .
H303 H 0.1909 -0.1432 0.1288 0.1780 1.0000 Uiso R . . . . . .
H302 H 0.1445 -0.1797 0.0486 0.1780 1.0000 Uiso R . . . . . .
H321 H 0.1454 -0.0427 -0.0654 0.2149 1.0000 Uiso R . . . . . .
H322 H 0.0756 -0.0701 -0.0573 0.2149 1.0000 Uiso R . . . . . .
H323 H 0.0968 0.0223 -0.0400 0.2150 1.0000 Uiso R . . . . . .
H331 H 0.2363 0.0660 0.6296 0.0760 1.0000 Uiso R . . . . . .
H332 H 0.2840 0.1134 0.5795 0.0761 1.0000 Uiso R . . . . . .
H371 H 0.4377 -0.1517 0.7740 0.1600 1.0000 Uiso R . . . . . .
H372 H 0.4230 -0.0555 0.7789 0.1601 1.0000 Uiso R . . . . . .
H373 H 0.3708 -0.1207 0.7920 0.1600 1.0000 Uiso R . . . . . .
H381 H 0.3735 -0.2328 0.6458 0.1380 1.0000 Uiso R . . . . . .
H382 H 0.3127 -0.1971 0.6735 0.1381 1.0000 Uiso R . . . . . .
H383 H 0.3213 -0.1838 0.5794 0.1382 1.0000 Uiso R . . . . . .
H392 H 0.4624 -0.1358 0.6318 0.1329 1.0000 Uiso R . . . . . .
H391 H 0.4532 -0.0398 0.6408 0.1330 1.0000 Uiso R . . . . . .
H393 H 0.4147 -0.0874 0.5595 0.1332 1.0000 Uiso R . . . . . .
H402 H 0.2189 0.1916 0.4956 0.0724 1.0000 Uiso R . . . . . .
H401 H 0.1490 0.1693 0.5101 0.0720 1.0000 Uiso R . . . . . .
H441 H 0.0043 0.3137 0.2196 0.1579 1.0000 Uiso R . . . . . .
H442 H 0.0421 0.3457 0.3098 0.1582 1.0000 Uiso R . . . . . .
H443 H -0.0059 0.2690 0.3029 0.1581 1.0000 Uiso R . . . . . .
H452 H 0.1099 0.2899 0.1725 0.1399 1.0000 Uiso R . . . . . .
H451 H 0.1410 0.3303 0.2589 0.1401 1.0000 Uiso R . . . . . .
H453 H 0.1659 0.2441 0.2328 0.1400 1.0000 Uiso R . . . . . .
H462 H 0.0340 0.1747 0.1650 0.1462 1.0000 Uiso R . . . . . .
H461 H 0.0180 0.1374 0.2485 0.1461 1.0000 Uiso R . . . . . .
H463 H 0.0853 0.1186 0.2254 0.1460 1.0000 Uiso R . . . . . .
H631 H 0.9346 -0.0198 0.2907 0.1751 1.0000 Uiso R . . . . . .
H641 H 0.8313 -0.0204 0.2036 0.1831 1.0000 Uiso R . . . . . .
H651 H 0.7646 0.0911 0.2146 0.1713 1.0000 Uiso R . . . . . .
H661 H 0.7956 0.1968 0.3019 0.1663 1.0000 Uiso R . . . . . .
H671 H 0.8988 0.1972 0.3836 0.1682 1.0000 Uiso R . . . . . .
H681 H 0.9679 0.0878 0.3777 0.1652 1.0000 Uiso R . . . . . .
H621 H 0.5718 0.0235 -0.0646 0.1634 1.0000 Uiso R . . . . . .
H622 H 0.6213 -0.0284 -0.0002 0.1634 1.0000 Uiso R . . . . . .
H623 H 0.5666 0.0192 0.0298 0.1634 1.0000 Uiso R . . . . . .
H21 H 0.3929 0.0851 0.2378 0.0913 1.0000 Uiso R . . . . . .
H22 H 0.3469 0.0147 0.1961 0.0913 1.0000 Uiso R . . . . . .
H31 H 0.4172 0.0228 0.3489 0.2298 1.0000 Uiso R . . . . . .
H32 H 0.4172 -0.0442 0.2796 0.2298 1.0000 Uiso R . . . . . .
H51 H 0.3922 -0.1667 0.3656 0.1297 1.0000 Uiso R . . . . . .
H52 H 0.3521 -0.1525 0.2742 0.1297 1.0000 Uiso R . . . . . .
H61 H 0.3209 -0.2172 0.3983 0.2111 1.0000 Uiso R . . . . . .
H62 H 0.2913 -0.2281 0.3022 0.2111 1.0000 Uiso R . . . . . .
H81 H 0.2104 -0.2186 0.4271 0.2178 1.0000 Uiso R . . . . . .
H82 H 0.1848 -0.2308 0.3303 0.2178 1.0000 Uiso R . . . . . .
H91 H 0.1306 -0.1681 0.4285 0.1813 1.0000 Uiso R . . . . . .
H92 H 0.1127 -0.1623 0.3302 0.1813 1.0000 Uiso R . . . . . .
H8 H 0.4259 0.2305 0.3904 0.0500 1.0000 Uiso R . . . . . .
H18 H 0.0796 0.2300 0.3800 0.0500 1.0000 Uiso R . . . . . .
H20 H 0.1885 0.0591 0.0506 0.0500 1.0000 Uiso R . . . . . .
H23 H 0.3195 -0.0345 0.7097 0.0500 1.0000 Uiso R . . . . . .
H15 H 0.3264 0.0388 0.7854 0.0500 1.0000 Uiso R . . . . . .
H60 H 0.3558 0.1038 0.7917 0.0500 1.0000 Uiso R . . . . . .
O7 O 0.5172(13) 0.1142(19) 0.7932(12) 0.3765 1.0000 Uani . . . . . . .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Sm -0.1638 3.4418 24.0042 2.4727 19.4258 0.1965 13.4396 14.3996 2.8960 128.0070
2.2096 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C9 . O1 . C11 . 119.4(9) yes
C9 . O1 . Sm1 . 118.8(7) yes
C11 . O1 . Sm1 . 115.9(5) yes
C6 . O2 . C8 . 123.6(9) yes
C6 . O2 . Sm1 . 118.0(6) yes
C8 . O2 . Sm1 . 117.9(7) yes
C3 . O3 . C5 . 118.9(10) yes
C3 . O3 . Sm1 . 115.9(6) yes
C5 . O3 . Sm1 . 118.0(6) yes
Sm1 . O4 . C20 . 124.7(5) yes
Sm1 . O5 . C27 . 124.9(5) yes
Sm1 . O6 . C34 . 124.5(4) yes
C29 . C7 . H71 . 110.5 no
C29 . C7 . H72 . 110.8 no
H71 . C7 . H72 . 108.7 no
C29 . C7 . H73 . 108.1 no
H71 . C7 . H73 . 109.7 no
H72 . C7 . H73 . 108.9 no
Sm1 . O8 . C41 . 125.3(5) yes
C2 . N1 . Sm1 . 109.6(5) yes
C2 . N1 . C19 . 111.5(6) yes
Sm1 . N1 . C19 . 107.9(4) yes
C2 . N1 . C26 . 110.4(7) yes
Sm1 . N1 . C26 . 107.2(4) yes
C19 . N1 . C26 . 110.2(6) yes
N1 . C2 . C3 . 117.6(9) yes
N1 . C2 . H21 . 106.9 no
C3 . C2 . H21 . 108.6 no
N1 . C2 . H22 . 107.9 no
C3 . C2 . H22 . 106.3 no
H21 . C2 . H22 . 109.5 no
O3 . C3 . C2 . 119.4(12) yes
O3 . C3 . H31 . 105.6 no
C2 . C3 . H31 . 106.0 no
O3 . C3 . H32 . 108.3 no
C2 . C3 . H32 . 107.9 no
H31 . C3 . H32 . 109.5 no
O3 . C5 . C6 . 118.8(10) yes
O3 . C5 . H51 . 107.6 no
C6 . C5 . H51 . 110.1 no
O3 . C5 . H52 . 105.9 no
C6 . C5 . H52 . 104.7 no
H51 . C5 . H52 . 109.5 no
O2 . C6 . C5 . 120.2(9) yes
O2 . C6 . H61 . 105.4 no
C5 . C6 . H61 . 104.0 no
O2 . C6 . H62 . 107.8 no
C5 . C6 . H62 . 109.6 no
H61 . C6 . H62 . 109.5 no
O2 . C8 . C9 . 119.9(11) yes
O2 . C8 . H81 . 106.4 no
C9 . C8 . H81 . 106.4 no
O2 . C8 . H82 . 106.8 no
C9 . C8 . H82 . 107.6 no
H81 . C8 . H82 . 109.5 no
O1 . C9 . C8 . 118.1(10) yes
O1 . C9 . H91 . 107.2 no
C8 . C9 . H91 . 107.9 no
O1 . C9 . H92 . 107.2 no
C8 . C9 . H92 . 106.8 no
H91 . C9 . H92 . 109.5 no
O1 . C11 . C12 . 110.0(7) yes
O1 . C11 . H112 . 109.0 no
C12 . C11 . H112 . 109.4 no
O1 . C11 . H111 . 110.4 no
C12 . C11 . H111 . 108.7 no
H112 . C11 . H111 . 109.3 no
C11 . C12 . N2 . 112.9(7) yes
C11 . C12 . H121 . 105.7 no
N2 . C12 . H121 . 107.7 no
C11 . C12 . H122 . 109.7 no
N2 . C12 . H122 . 111.4 no
H121 . C12 . H122 . 109.2 no
N1 . Sm1 . O2 . 116.73(19) yes
N1 . Sm1 . O3 . 66.22(19) yes
O2 . Sm1 . O3 . 64.2(2) yes
N1 . Sm1 . O1 . 141.04(19) yes
O2 . Sm1 . O1 . 64.2(2) yes
O3 . Sm1 . O1 . 128.31(19) yes
N1 . Sm1 . O4 . 64.74(17) yes
O2 . Sm1 . O4 . 137.24(19) yes
O3 . Sm1 . O4 . 81.13(19) yes
O1 . Sm1 . O4 . 143.8(2) yes
N1 . Sm1 . O5 . 64.43(17) yes
O2 . Sm1 . O5 . 73.09(18) yes
O3 . Sm1 . O5 . 83.3(2) yes
O1 . Sm1 . O5 . 80.56(19) yes
O4 . Sm1 . O5 . 128.93(17) yes
N1 . Sm1 . O6 . 131.66(19) yes
O2 . Sm1 . O6 . 72.94(18) yes
O3 . Sm1 . O6 . 79.89(19) yes
O1 . Sm1 . O6 . 87.0(2) yes
O4 . Sm1 . O6 . 77.24(18) yes
N1 . Sm1 . O8 . 75.91(18) yes
O2 . Sm1 . O8 . 138.97(19) yes
O3 . Sm1 . O8 . 142.12(19) yes
O1 . Sm1 . O8 . 81.73(19) yes
O4 . Sm1 . O8 . 83.78(18) yes
N1 . Sm1 . N2 . 127.57(19) yes
O2 . Sm1 . N2 . 115.67(19) yes
O3 . Sm1 . N2 . 141.0(2) yes
O1 . Sm1 . N2 . 67.6(2) yes
O4 . Sm1 . N2 . 76.17(19) yes
O5 . Sm1 . O6 . 145.94(19) yes
O5 . Sm1 . O8 . 79.66(19) yes
O6 . Sm1 . O8 . 129.87(18) yes
O5 . Sm1 . N2 . 135.46(19) yes
O6 . Sm1 . N2 . 64.50(18) yes
O8 . Sm1 . N2 . 66.05(18) yes
Sm1 . N2 . C12 . 109.5(5) yes
Sm1 . N2 . C33 . 108.6(4) yes
C12 . N2 . C33 . 108.7(6) yes
Sm1 . N2 . C40 . 108.8(4) yes
C12 . N2 . C40 . 111.1(6) yes
C33 . N2 . C40 . 110.0(6) yes
N1 . C19 . C20 . 109.6(6) yes
N1 . C19 . H191 . 109.7 no
C20 . C19 . H191 . 111.8 no
N1 . C19 . H192 . 108.6 no
C20 . C19 . H192 . 108.8 no
H191 . C19 . H192 . 108.3 no
C19 . C20 . O4 . 119.2(6) yes
C19 . C20 . N21 . 118.2(7) yes
O4 . C20 . N21 . 122.6(7) yes
C20 . N21 . C22 . 127.8(7) yes
C20 . N21 . H8 . 110.1 no
C22 . N21 . H8 . 119.4 no
N21 . C22 . C23 . 109.9(7) yes
N21 . C22 . C24 . 106.2(7) yes
C23 . C22 . C24 . 108.8(8) yes
N21 . C22 . C25 . 109.7(7) yes
C23 . C22 . C25 . 112.0(9) yes
C24 . C22 . C25 . 110.0(8) yes
C22 . C23 . H231 . 108.8 no
C22 . C23 . H232 . 109.7 no
H231 . C23 . H232 . 108.7 no
C22 . C23 . H233 . 110.2 no
H231 . C23 . H233 . 109.2 no
H232 . C23 . H233 . 110.2 no
C22 . C24 . H241 . 108.4 no
C22 . C24 . H242 . 107.6 no
H241 . C24 . H242 . 110.8 no
C22 . C24 . H243 . 109.7 no
H241 . C24 . H243 . 110.2 no
H242 . C24 . H243 . 110.3 no
C22 . C25 . H251 . 109.4 no
C22 . C25 . H252 . 108.9 no
H251 . C25 . H252 . 109.7 no
C22 . C25 . H253 . 109.0 no
H251 . C25 . H253 . 109.9 no
H252 . C25 . H253 . 109.8 no
N1 . C26 . C27 . 109.6(6) yes
N1 . C26 . H262 . 109.6 no
C27 . C26 . H262 . 109.5 no
N1 . C26 . H261 . 110.0 no
C27 . C26 . H261 . 108.7 no
H262 . C26 . H261 . 109.6 no
C26 . C27 . O5 . 119.6(6) yes
C26 . C27 . N28 . 116.0(7) yes
O5 . C27 . N28 . 124.3(7) yes
C27 . N28 . C29 . 126.4(7) yes
C27 . N28 . H20 . 116.4 no
C29 . N28 . H20 . 117.0 no
C7 . C29 . N28 . 110.4(9) yes
C7 . C29 . C30 . 110.7(10) yes
N28 . C29 . C30 . 108.0(9) yes
C7 . C29 . C32 . 110.5(11) yes
N28 . C29 . C32 . 105.7(8) yes
C30 . C29 . C32 . 111.5(12) yes
C29 . C30 . H301 . 107.6 no
C29 . C30 . H303 . 109.9 no
H301 . C30 . H303 . 110.3 no
C29 . C30 . H302 . 110.3 no
H301 . C30 . H302 . 110.1 no
H303 . C30 . H302 . 108.7 no
C29 . C32 . H321 . 109.3 no
C29 . C32 . H322 . 110.1 no
H321 . C32 . H322 . 109.6 no
C29 . C32 . H323 . 108.6 no
H321 . C32 . H323 . 110.4 no
H322 . C32 . H323 . 108.9 no
N2 . C33 . C34 . 108.7(6) yes
N2 . C33 . H331 . 110.5 no
C34 . C33 . H331 . 110.3 no
N2 . C33 . H332 . 108.6 no
C34 . C33 . H332 . 107.6 no
H331 . C33 . H332 . 111.0 no
C33 . C34 . O6 . 119.7(6) yes
C33 . C34 . N35 . 115.4(7) yes
O6 . C34 . N35 . 124.8(7) yes
C34 . N35 . C36 . 124.9(7) yes
C34 . N35 . H23 . 128.8 no
C36 . N35 . H23 . 99.4 no
N35 . C36 . C37 . 105.1(7) yes
N35 . C36 . C38 . 109.9(7) yes
C37 . C36 . C38 . 109.8(9) yes
N35 . C36 . C39 . 110.0(7) yes
C37 . C36 . C39 . 110.8(9) yes
C38 . C36 . C39 . 111.1(9) yes
C36 . C37 . H371 . 107.3 no
C36 . C37 . H372 . 106.9 no
H371 . C37 . H372 . 111.0 no
C36 . C37 . H373 . 110.0 no
H371 . C37 . H373 . 111.2 no
H372 . C37 . H373 . 110.3 no
C36 . C38 . H381 . 110.0 no
C36 . C38 . H382 . 107.8 no
H381 . C38 . H382 . 108.8 no
C36 . C38 . H383 . 110.3 no
H381 . C38 . H383 . 109.7 no
H382 . C38 . H383 . 110.2 no
C36 . C39 . H392 . 108.8 no
C36 . C39 . H391 . 108.4 no
H392 . C39 . H391 . 108.7 no
C36 . C39 . H393 . 110.9 no
H392 . C39 . H393 . 109.8 no
H391 . C39 . H393 . 110.1 no
N2 . C40 . C41 . 109.3(6) yes
N2 . C40 . H402 . 110.1 no
C41 . C40 . H402 . 107.0 no
N2 . C40 . H401 . 110.6 no
C41 . C40 . H401 . 109.7 no
H402 . C40 . H401 . 110.0 no
C40 . C41 . O8 . 119.4(6) yes
C40 . C41 . N42 . 117.1(7) yes
O8 . C41 . N42 . 123.5(8) yes
C41 . N42 . C43 . 126.7(8) yes
C41 . N42 . H18 . 135.6 no
C43 . N42 . H18 . 94.6 no
N42 . C43 . C44 . 105.9(8) yes
N42 . C43 . C45 . 110.4(8) yes
C44 . C43 . C45 . 109.7(9) yes
N42 . C43 . C46 . 109.7(8) yes
C44 . C43 . C46 . 109.3(9) yes
C45 . C43 . C46 . 111.7(10) yes
C43 . C44 . H441 . 108.6 no
C43 . C44 . H442 . 110.1 no
H441 . C44 . H442 . 110.2 no
C43 . C44 . H443 . 108.3 no
H441 . C44 . H443 . 109.4 no
H442 . C44 . H443 . 110.2 no
C43 . C45 . H452 . 110.0 no
C43 . C45 . H451 . 109.3 no
H452 . C45 . H451 . 107.9 no
C43 . C45 . H453 . 111.8 no
H452 . C45 . H453 . 107.9 no
H451 . C45 . H453 . 109.9 no
C43 . C46 . H462 . 108.4 no
C43 . C46 . H461 . 108.5 no
H462 . C46 . H461 . 110.0 no
C43 . C46 . H463 . 109.0 no
H462 . C46 . H463 . 110.5 no
H461 . C46 . H463 . 110.4 no
H15 . O47 . H60 . 112.9 no
O48 . N49 . O50 . 119.8(10) yes
O48 . N49 . O51 . 118.4(11) yes
O50 . N49 . O51 . 121.6(12) yes
O52 . N53 . O54 . 120.6(8) yes
O52 . N53 . O55 . 121.8(10) yes
O54 . N53 . O55 . 117.2(9) yes
O59 . O56 . O7 . 63.6(13) yes
O56 . N58 . O59 . 119(2) yes
O56 . N58 . O7 . 120(2) yes
O59 . N58 . O7 . 121(3) yes
N60 . C61 . C62 . 178(3) yes
C61 . C62 . H621 . 109.9 no
C61 . C62 . H622 . 109.2 no
H621 . C62 . H622 . 109.5 no
C61 . C62 . H623 . 109.3 no
H621 . C62 . H623 . 109.5 no
H622 . C62 . H623 . 109.5 no
C64 . C63 . C68 . 121.2(17) yes
C64 . C63 . H631 . 118.7 no
C68 . C63 . H631 . 120.1 no
C63 . C64 . C65 . 116.0(16) yes
C63 . C64 . H641 . 123.8 no
C65 . C64 . H641 . 120.1 no
C64 . C65 . C66 . 123.9(19) yes
C64 . C65 . H651 . 118.3 no
C66 . C65 . H651 . 117.9 no
C65 . C66 . C67 . 117.6(18) yes
C65 . C66 . H661 . 121.1 no
C67 . C66 . H661 . 121.3 no
C66 . C67 . C68 . 121.6(17) yes
C66 . C67 . H671 . 119.0 no
C68 . C67 . H671 . 119.4 no
C67 . C68 . C63 . 119.8(17) yes
C67 . C68 . H681 . 120.7 no
C63 . C68 . H681 . 119.5 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
O1 . C9 . 1.418(13) yes
O1 . C11 . 1.441(11) yes
O1 . Sm1 . 2.493(5) yes
O2 . C6 . 1.367(13) yes
O2 . C8 . 1.369(13) yes
O2 . Sm1 . 2.532(5) yes
O3 . C3 . 1.390(13) yes
O3 . C5 . 1.399(12) yes
O3 . Sm1 . 2.518(6) yes
O4 . Sm1 . 2.398(5) yes
O4 . C20 . 1.266(9) yes
O5 . Sm1 . 2.379(5) yes
O5 . C27 . 1.254(9) yes
O6 . Sm1 . 2.375(5) yes
O6 . C34 . 1.246(9) yes
C7 . C29 . 1.507(15) yes
C7 . H71 . 0.967 no
C7 . H72 . 0.966 no
C7 . H73 . 0.967 no
O8 . Sm1 . 2.337(5) yes
O8 . C41 . 1.255(9) yes
N1 . C2 . 1.476(10) yes
N1 . Sm1 . 2.686(6) yes
N1 . C19 . 1.477(9) yes
N1 . C26 . 1.484(9) yes
C2 . C3 . 1.337(15) yes
C2 . H21 . 0.950 no
C2 . H22 . 0.950 no
C3 . H31 . 0.950 no
C3 . H32 . 0.950 no
C5 . C6 . 1.310(16) yes
C5 . H51 . 0.950 no
C5 . H52 . 0.950 no
C6 . H61 . 0.950 no
C6 . H62 . 0.950 no
C8 . C9 . 1.310(18) yes
C8 . H81 . 0.950 no
C8 . H82 . 0.950 no
C9 . H91 . 0.950 no
C9 . H92 . 0.950 no
C11 . C12 . 1.479(13) yes
C11 . H112 . 0.971 no
C11 . H111 . 0.982 no
C12 . N2 . 1.491(10) yes
C12 . H121 . 0.986 no
C12 . H122 . 0.981 no
Sm1 . N2 . 2.647(6) yes
N2 . C33 . 1.486(10) yes
N2 . C40 . 1.482(9) yes
C19 . C20 . 1.488(10) yes
C19 . H191 . 0.968 no
C19 . H192 . 0.973 no
C20 . N21 . 1.318(9) yes
N21 . C22 . 1.475(10) yes
N21 . H8 . 0.956 no
C22 . C23 . 1.521(12) yes
C22 . C24 . 1.527(12) yes
C22 . C25 . 1.510(13) yes
C23 . H231 . 0.954 no
C23 . H232 . 0.964 no
C23 . H233 . 0.964 no
C24 . H241 . 0.954 no
C24 . H242 . 0.959 no
C24 . H243 . 0.962 no
C25 . H251 . 0.967 no
C25 . H252 . 0.967 no
C25 . H253 . 0.966 no
C26 . C27 . 1.526(11) yes
C26 . H262 . 0.980 no
C26 . H261 . 0.982 no
C27 . N28 . 1.301(9) yes
N28 . C29 . 1.506(11) yes
N28 . H20 . 0.965 no
C29 . C30 . 1.509(17) yes
C29 . C32 . 1.497(15) yes
C30 . H301 . 0.966 no
C30 . H303 . 0.961 no
C30 . H302 . 0.961 no
C32 . H321 . 0.970 no
C32 . H322 . 0.958 no
C32 . H323 . 0.957 no
C33 . C34 . 1.535(10) yes
C33 . H331 . 0.974 no
C33 . H332 . 0.984 no
C34 . N35 . 1.308(9) yes
N35 . C36 . 1.502(10) yes
N35 . H23 . 0.996 no
C36 . C37 . 1.531(13) yes
C36 . C38 . 1.513(13) yes
C36 . C39 . 1.518(13) yes
C37 . H371 . 0.965 no
C37 . H372 . 0.954 no
C37 . H373 . 0.958 no
C38 . H381 . 0.961 no
C38 . H382 . 0.958 no
C38 . H383 . 0.967 no
C39 . H392 . 0.961 no
C39 . H391 . 0.967 no
C39 . H393 . 0.965 no
C40 . C41 . 1.498(11) yes
C40 . H402 . 0.966 no
C40 . H401 . 0.971 no
C41 . N42 . 1.308(9) yes
N42 . C43 . 1.490(11) yes
N42 . H18 . 0.803 no
C43 . C44 . 1.534(13) yes
C43 . C45 . 1.498(13) yes
C43 . C46 . 1.524(15) yes
C44 . H441 . 0.967 no
C44 . H442 . 0.969 no
C44 . H443 . 0.967 no
C45 . H452 . 0.957 no
C45 . H451 . 0.960 no
C45 . H453 . 0.960 no
C46 . H462 . 0.960 no
C46 . H461 . 0.963 no
C46 . H463 . 0.960 no
O47 . H15 . 0.719 no
O47 . H60 . 0.732 no
O48 . N49 . 1.230(12) yes
N49 . O50 . 1.196(12) yes
N49 . O51 . 1.229(11) yes
O52 . N53 . 1.185(10) yes
N53 . O54 . 1.207(10) yes
N53 . O55 . 1.074(12) yes
O56 . N58 . 0.956(17) yes
O56 . O59 . 1.73(2) yes
O56 . O7 . 1.73(3) yes
N58 . O59 . 1.060(15) yes
N58 . O7 . 1.036(15) yes
O59 . O7 . 1.82(2) yes
N60 . C61 . 1.14(2) yes
C61 . C62 . 1.39(2) yes
C62 . H621 . 0.950 no
C62 . H622 . 0.950 no
C62 . H623 . 0.950 no
C63 . C64 . 1.37(2) yes
C63 . C68 . 1.318(19) yes
C63 . H631 . 0.926 no
C64 . C65 . 1.40(2) yes
C64 . H641 . 0.929 no
C65 . C66 . 1.29(2) yes
C65 . H651 . 0.934 no
C66 . C67 . 1.36(2) yes
C66 . H661 . 0.933 no
C67 . C68 . 1.365(19) yes
C67 . H671 . 0.939 no
C68 . H681 . 0.936 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C7 . H72 . O5 . 120 0.97 2.45 3.057(18) yes
C19 . H192 . O52 4_554 130 0.97 2.46 3.167(18) yes
C26 . H262 . O54 1_554 123 0.98 2.60 3.237(18) yes
C38 . H383 . O6 . 121 0.97 2.43 3.046(18) yes
C40 . H402 . O54 4_554 125 0.97 2.49 3.153(18) yes
C46 . H462 . O51 1_554 158 0.96 2.58 3.488(18) yes
C46 . H463 . O8 . 122 0.96 2.44 3.062(18) yes
C62 . H622 . O55 2_656 140 0.95 2.50 3.283(18) yes
C3 . H32 . O7 2_656 173 0.95 2.30 3.241(18) yes
C6 . H61 . N60 3_645 145 0.95 2.49 3.312(18) yes
C9 . H91 . O51 3_546 137 0.95 2.47 3.234(18) yes
N21 . H8 . O56 4_554 178 0.96 2.53 3.482(18) yes
N21 . H8 . O59 4_554 136 0.96 2.28 3.048(18) yes
N42 . H18 . O48 4_554 148 0.80 2.17 2.884(18) yes
N28 . H20 . O54 1_554 169 0.97 1.96 2.911(18) yes
N35 . H23 . O47 . 121 1.00 2.22 2.858(18) yes
O47 . H60 . O59 . 169 0.73 2.02 2.743(18) yes
