#------------------------------------------------------------------------------
#$Date: 2016-03-23 02:00:48 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179166 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/27/4312751.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_4312751
loop_
_publ_author_name
'David Parker'
'Horst Puschmann'
'Andrei S. Batsanov'
'Kanthi Senanayake'
_publ_contact_author             'Andrei S.Batsanov'
_publ_contact_author_email       a.s.batsanov@durham.ac.uk
_publ_section_title
;
 Structural Analysis of Nine-Coordinate Lanthanide Complexes: Steric
 Control of the Metal-Water Distance Across the Series
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8646
_journal_page_last               8651
_journal_paper_doi               10.1021/ic030203z
_journal_volume                  42
_journal_year                    2003
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C48 H66 N8 O5 Sm 3+,3(C F3 O3 S 1-),3(H2 O)'
_chemical_formula_sum            'C51 H72 F9 N8 O17 S3 Sm'
_chemical_formula_weight         1486.70
_chemical_name_systematic
;
  ?
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.78(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.685(4)
_cell_length_b                   11.658(3)
_cell_length_c                   19.302(6)
_cell_measurement_reflns_used    2895
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      20.52
_cell_measurement_theta_min      2.32
_cell_volume                     3234.9(16)
_computing_cell_refinement       'SMART version 5.625 (Bruker, 2001)'
_computing_data_collection       'SMART version 5.625 (Bruker, 2001)'
_computing_data_reduction        'SAINT version 6.02A (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL version 5.10 (Bruker, 1997)'
_computing_publication_material  'SHELXTL version 5.10 (Bruker, 1997)'
_computing_structure_refinement  'SHELXTL version 6.12 (Bruker, 2001)'
_computing_structure_solution    'SHELXTL version 6.12 (Bruker, 2001)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'SMART 6K CCD area detector'
_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  0.1067
_diffrn_reflns_av_sigmaI/netI    0.1857
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            33678
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         1.95
_exptl_absorpt_coefficient_mu    1.101
_exptl_absorpt_correction_T_max  0.9574
_exptl_absorpt_correction_T_min  0.6029
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS v.2.03 (Sheldrick, 2001), R(int)=0.147 before correction'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.526
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'oblique block'
_exptl_crystal_F_000             1522
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_refine_diff_density_max         2.447
_refine_diff_density_min         -1.007
_refine_diff_density_rms         0.111
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.003(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.813
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     843
_refine_ls_number_reflns         13969
_refine_ls_number_restraints     31
_refine_ls_restrained_S_all      0.812
_refine_ls_R_factor_all          0.1014
_refine_ls_R_factor_gt           0.0559
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0010P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0678
_refine_ls_wR_factor_ref         0.0772
_reflns_Friedel_coverage         0.86
_reflns_number_gt                8420
_reflns_number_total             13969
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ic030203z_4.cif
_cod_data_source_block           02srv270
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4312751
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -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
Sm Sm 0.19615(2) 0.30120(3) 0.280647(16) 0.02043(7) Uani 1 1 d . . .
O1 O 0.3275(3) 0.3506(3) 0.2328(2) 0.0233(12) Uani 1 1 d . . .
O2 O 0.1118(3) 0.3392(3) 0.1657(2) 0.0217(12) Uani 1 1 d . . .
O3 O 0.0631(3) 0.3755(4) 0.3184(2) 0.0226(11) Uani 1 1 d . . .
O4 O 0.2753(3) 0.3806(3) 0.3888(2) 0.0196(11) Uani 1 1 d . . .
O5 O 0.1984(3) 0.5133(3) 0.2639(2) 0.0305(12) Uani 1 1 d . . .
H051 H 0.1473 0.5466 0.2456 0.037 Uiso 1 1 d R . .
H052 H 0.2540 0.5422 0.2659 0.037 Uiso 1 1 d R . .
N1 N 0.3398(3) 0.1630(4) 0.3228(3) 0.0173(13) Uani 1 1 d . . .
N2 N 0.2119(4) 0.1419(4) 0.1833(3) 0.0235(14) Uani 1 1 d . . .
N3 N 0.0509(4) 0.1607(4) 0.2563(3) 0.0172(13) Uani 1 1 d . . .
N4 N 0.1799(4) 0.1794(4) 0.3963(3) 0.0195(13) Uani 1 1 d . . .
N10 N 0.4777(3) 0.3275(5) 0.2246(3) 0.0277(17) Uani 1 1 d . . .
H10 H 0.5312 0.2940 0.2418 0.033 Uiso 1 1 calc R . .
N20 N 0.0798(3) 0.3261(5) 0.0462(3) 0.0257(16) Uani 1 1 d . . .
H20 H 0.0857 0.2856 0.0089 0.031 Uiso 1 1 calc R . .
N30 N -0.0885(4) 0.3740(4) 0.3238(3) 0.0249(14) Uani 1 1 d . . .
H30 H -0.1427 0.3397 0.3109 0.030 Uiso 1 1 calc R . .
N40 N 0.3159(3) 0.3948(4) 0.5076(3) 0.0236(14) Uani 1 1 d . . .
H40 H 0.3092 0.3692 0.5492 0.028 Uiso 1 1 calc R . .
C1 C 0.3377(4) 0.0618(5) 0.2767(3) 0.0243(17) Uani 1 1 d . . .
H1A H 0.4030 0.0318 0.2858 0.032 Uiso 1 1 d R . .
H1B H 0.2963 0.0022 0.2894 0.032 Uiso 1 1 d R . .
C2 C 0.3038(4) 0.0861(5) 0.1986(3) 0.0267(18) Uani 1 1 d . . .
H2A H 0.3046 0.0164 0.1703 0.035 Uiso 1 1 d R . .
H2B H 0.3485 0.1405 0.1847 0.035 Uiso 1 1 d R . .
C3 C 0.1405(4) 0.0494(5) 0.1836(3) 0.0267(17) Uani 1 1 d . . .
H3A H 0.1368 0.0055 0.1393 0.035 Uiso 1 1 d R . .
H3B H 0.1634 -0.0019 0.2243 0.035 Uiso 1 1 d R . .
C4 C 0.0450(4) 0.0944(6) 0.1898(3) 0.0256(17) Uani 1 1 d . . .
H4A H 0.0018 0.0290 0.1878 0.033 Uiso 1 1 d R . .
H4B H 0.0205 0.1430 0.1481 0.033 Uiso 1 1 d R . .
C5 C 0.0505(4) 0.0769(5) 0.3147(3) 0.0279(18) Uani 1 1 d . . .
H5A H -0.0140 0.0454 0.3097 0.036 Uiso 1 1 d R . .
H5B H 0.0937 0.0139 0.3101 0.036 Uiso 1 1 d R . .
C6 C 0.0847(4) 0.1286(6) 0.3884(3) 0.0277(17) Uani 1 1 d . . .
H6A H 0.0858 0.0700 0.4253 0.036 Uiso 1 1 d R . .
H6B H 0.0383 0.1871 0.3948 0.036 Uiso 1 1 d R . .
C7 C 0.2501(4) 0.0876(5) 0.4094(3) 0.0271(17) Uani 1 1 d . . .
H7A H 0.2551 0.0607 0.4589 0.035 Uiso 1 1 d R . .
H7B H 0.2296 0.0231 0.3771 0.035 Uiso 1 1 d R . .
C8 C 0.3446(4) 0.1229(5) 0.3969(3) 0.0212(16) Uani 1 1 d . . .
H8A H 0.3902 0.0597 0.4080 0.028 Uiso 1 1 d R . .
H8B H 0.3670 0.1848 0.4309 0.028 Uiso 1 1 d R . .
C10 C 0.4230(4) 0.2343(5) 0.3198(3) 0.0224(16) Uani 1 1 d . . .
H10A H 0.4368 0.2813 0.3634 0.029 Uiso 1 1 d R . .
H10B H 0.4789 0.1864 0.3194 0.029 Uiso 1 1 d R . .
C11 C 0.4067(4) 0.3085(8) 0.2556(3) 0.0234(14) Uani 1 1 d . . .
C12 C 0.4707(5) 0.4033(7) 0.1619(4) 0.038(2) Uani 1 1 d . . .
H12 H 0.4311 0.4690 0.1703 0.045 Uiso 1 1 d R . .
C13 C 0.5679(5) 0.4397(6) 0.1579(4) 0.052(3) Uani 1 1 d . . .
H13A H 0.6068 0.3722 0.1555 0.058(15) Uiso 1 1 d R . .
H13B H 0.5950 0.4847 0.2001 0.058(15) Uiso 1 1 d R . .
H13C H 0.5652 0.4867 0.1155 0.058(15) Uiso 1 1 d R . .
C14 C 0.4187(6) 0.3440(8) 0.0966(5) 0.040(3) Uani 1 1 d . . .
C15 C 0.4412(6) 0.2329(9) 0.0800(5) 0.053(3) Uani 1 1 d . . .
H15 H 0.4896 0.1933 0.1118 0.063 Uiso 1 1 d R . .
C16 C 0.3968(8) 0.1794(10) 0.0196(5) 0.087(4) Uani 1 1 d . . .
H16 H 0.4165 0.1071 0.0070 0.104 Uiso 1 1 d R . .
C17 C 0.3267(9) 0.2326(14) -0.0282(7) 0.093(5) Uani 1 1 d . . .
H17 H 0.2958 0.1982 -0.0716 0.112 Uiso 1 1 d R . .
C18 C 0.3074(8) 0.3467(11) -0.0140(6) 0.074(4) Uani 1 1 d . . .
H18 H 0.2585 0.3858 -0.0457 0.088 Uiso 1 1 d R . .
C19 C 0.3506(6) 0.4016(8) 0.0480(5) 0.050(2) Uani 1 1 d . . .
H19 H 0.3315 0.4746 0.0597 0.060 Uiso 1 1 d R . .
C20 C 0.1951(4) 0.1960(6) 0.1136(3) 0.0268(18) Uani 1 1 d . . .
H20A H 0.2548 0.2307 0.1071 0.035 Uiso 1 1 d R . .
H20B H 0.1744 0.1407 0.0748 0.035 Uiso 1 1 d R . .
C21 C 0.1254(4) 0.2959(9) 0.1102(3) 0.0231(13) Uani 1 1 d . . .
C22 C 0.0191(4) 0.4281(5) 0.0380(3) 0.0248(17) Uani 1 1 d . . .
H22 H 0.0384 0.4767 0.0812 0.030 Uiso 1 1 d R . .
C23 C 0.0393(5) 0.5005(6) -0.0231(4) 0.036(2) Uani 1 1 d . . .
H23A H 0.0212 0.4574 -0.0674 0.035(12) Uiso 1 1 d R . .
H23B H 0.1060 0.5186 -0.0149 0.035(12) Uiso 1 1 d R . .
H23C H 0.0033 0.5717 -0.0266 0.035(12) Uiso 1 1 d R . .
C24 C -0.0811(5) 0.3914(6) 0.0295(4) 0.0301(18) Uani 1 1 d . . .
C25 C -0.1251(5) 0.3256(9) -0.0272(4) 0.057(3) Uani 1 1 d . . .
H25 H -0.0878 0.2813 -0.0519 0.069 Uiso 1 1 d R . .
C26 C -0.2165(5) 0.2947(11) -0.0347(4) 0.066(3) Uani 1 1 d . . .
H26 H -0.2411 0.2279 -0.0592 0.079 Uiso 1 1 d R . .
C27 C -0.2657(6) 0.3308(8) 0.0139(5) 0.065(3) Uani 1 1 d . . .
H27 H -0.3298 0.3109 0.0117 0.078 Uiso 1 1 d R . .
C28 C -0.2233(7) 0.3964(9) 0.0701(5) 0.088(4) Uani 1 1 d . . .
H28 H -0.2621 0.4429 0.0923 0.106 Uiso 1 1 d R . .
C29 C -0.1312(6) 0.4244(7) 0.0774(5) 0.063(3) Uani 1 1 d . . .
H29 H -0.1056 0.4874 0.1056 0.076 Uiso 1 1 d R . .
C30 C -0.0330(4) 0.2345(5) 0.2480(3) 0.0197(16) Uani 1 1 d . . .
H30A H -0.0484 0.2629 0.1984 0.026 Uiso 1 1 d R . .
H30B H -0.0874 0.1894 0.2560 0.026 Uiso 1 1 d R . .
C31 C -0.0156(5) 0.3324(5) 0.3006(3) 0.0202(18) Uani 1 1 d . . .
C32 C -0.0818(5) 0.4752(5) 0.3703(4) 0.0277(17) Uani 1 1 d . . .
H32 H -0.0420 0.5323 0.3519 0.033 Uiso 1 1 d R . .
C33 C -0.1777(5) 0.5250(6) 0.3675(4) 0.039(2) Uani 1 1 d . . .
H33A H -0.2172 0.4669 0.3832 0.045(13) Uiso 1 1 d R . .
H33B H -0.2052 0.5478 0.3188 0.045(13) Uiso 1 1 d R . .
H33C H -0.1733 0.5920 0.3986 0.045(13) Uiso 1 1 d R . .
C34 C -0.0291(4) 0.4478(5) 0.4439(3) 0.0207(16) Uani 1 1 d . . .
C35 C -0.0582(5) 0.3604(5) 0.4836(4) 0.0285(18) Uani 1 1 d . . .
H35 H -0.1117 0.3176 0.4611 0.034 Uiso 1 1 d R . .
C36 C -0.0091(5) 0.3372(5) 0.5512(4) 0.033(2) Uani 1 1 d . . .
H36 H -0.0316 0.2775 0.5761 0.039 Uiso 1 1 d R . .
C37 C 0.0680(5) 0.3996(6) 0.5823(4) 0.035(2) Uani 1 1 d . . .
H37 H 0.0989 0.3821 0.6299 0.042 Uiso 1 1 d R . .
C38 C 0.0967(5) 0.4880(6) 0.5428(4) 0.0317(19) Uani 1 1 d . . .
H38 H 0.1498 0.5311 0.5657 0.038 Uiso 1 1 d R . .
C39 C 0.0480(5) 0.5092(5) 0.4748(4) 0.0283(18) Uani 1 1 d . . .
H39 H 0.0708 0.5691 0.4502 0.034 Uiso 1 1 d R . .
C40 C 0.1935(4) 0.2610(5) 0.4569(3) 0.0220(17) Uani 1 1 d . . .
H40A H 0.1323 0.2978 0.4577 0.029 Uiso 1 1 d R . .
H40B H 0.2144 0.2196 0.5023 0.029 Uiso 1 1 d R . .
C41 C 0.2670(5) 0.3485(5) 0.4507(4) 0.0240(18) Uani 1 1 d . . .
C42 C 0.3811(4) 0.4873(5) 0.5048(3) 0.0250(17) Uani 1 1 d . . .
H42 H 0.3497 0.5384 0.4654 0.030 Uiso 1 1 d R . .
C43 C 0.3969(5) 0.5533(6) 0.5735(3) 0.035(2) Uani 1 1 d . . .
H43A H 0.4291 0.5036 0.6118 0.020(10) Uiso 1 1 d R . .
H43B H 0.3365 0.5766 0.5832 0.020(10) Uiso 1 1 d R . .
H43C H 0.4350 0.6214 0.5707 0.020(10) Uiso 1 1 d R . .
C44 C 0.4704(5) 0.4447(5) 0.4863(4) 0.0248(17) Uani 1 1 d . . .
C45 C 0.5207(5) 0.3593(6) 0.5271(4) 0.037(2) Uani 1 1 d . . .
H45 H 0.4977 0.3248 0.5647 0.044 Uiso 1 1 d R . .
C46 C 0.6056(5) 0.3212(7) 0.5114(4) 0.044(2) Uani 1 1 d . . .
H46 H 0.6410 0.2634 0.5394 0.052 Uiso 1 1 d R . .
C47 C 0.6363(5) 0.3693(6) 0.4547(5) 0.047(2) Uani 1 1 d . . .
H47 H 0.6946 0.3449 0.4446 0.056 Uiso 1 1 d R . .
C48 C 0.5870(5) 0.4540(7) 0.4140(4) 0.044(2) Uani 1 1 d . . .
H48 H 0.6098 0.4878 0.3761 0.053 Uiso 1 1 d R . .
C49 C 0.5049(5) 0.4895(6) 0.4317(4) 0.0335(19) Uani 1 1 d . . .
H49 H 0.4701 0.5484 0.4044 0.040 Uiso 1 1 d R . .
S1 S 0.01446(14) 0.21159(16) 0.83345(10) 0.0349(5) Uani 1 1 d . . .
O6 O -0.0276(3) 0.1044(4) 0.8080(3) 0.0428(15) Uani 1 1 d . . .
O7 O 0.0614(3) 0.2134(4) 0.9062(2) 0.0418(14) Uani 1 1 d . . .
O8 O -0.0425(3) 0.3102(6) 0.8103(2) 0.0515(13) Uani 1 1 d . . .
C50 C 0.1087(7) 0.2251(8) 0.7855(5) 0.051(3) Uani 1 1 d . . .
F1 F 0.1566(4) 0.3203(6) 0.8035(3) 0.092(2) Uani 1 1 d . . .
F2 F 0.0763(4) 0.2265(4) 0.7163(2) 0.0700(16) Uani 1 1 d . . .
F3 F 0.1685(3) 0.1352(5) 0.8003(3) 0.0696(16) Uani 1 1 d . . .
S2 S 0.4274(9) 0.7119(11) 0.2612(6) 0.104(4) Uani 0.611(8) 1 d P A 1
O9 O 0.5139(8) 0.6530(11) 0.2935(6) 0.105(5) Uani 0.611(8) 1 d P A 1
O10 O 0.3553(10) 0.6315(14) 0.2300(9) 0.114(7) Uani 0.611(8) 1 d P A 1
O11 O 0.3921(6) 0.7964(12) 0.2986(5) 0.068(3) Uani 0.611(8) 1 d P A 1
C51 C 0.4575(9) 0.7804(11) 0.1879(8) 0.070(6) Uani 0.611(8) 1 d PD A 1
F4 F 0.5271(8) 0.8567(9) 0.2070(6) 0.155(7) Uani 0.611(8) 1 d PD A 1
F5 F 0.4886(9) 0.7112(9) 0.1427(6) 0.112(6) Uani 0.611(8) 1 d PD A 1
F6 F 0.3917(7) 0.8417(8) 0.1467(5) 0.110(5) Uani 0.611(8) 1 d PD A 1
S2' S 0.4257(6) 0.7176(8) 0.2571(5) 0.0138(18) Uiso 0.389(8) 1 d P A 2
O9' O 0.3325(10) 0.7839(18) 0.2345(8) 0.072(6) Uiso 0.389(8) 1 d P A 2
O10' O 0.4852(9) 0.7789(13) 0.3072(6) 0.044(5) Uiso 0.389(8) 1 d P A 2
O11' O 0.4061(15) 0.612(2) 0.2529(13) 0.074(8) Uiso 0.389(8) 1 d P A 2
C51' C 0.4679(11) 0.7449(16) 0.1798(11) 0.045(9) Uiso 0.389(8) 1 d PD A 2
F4' F 0.5575(8) 0.7165(13) 0.1871(8) 0.074(6) Uiso 0.389(8) 1 d PD A 2
F5' F 0.4265(9) 0.6914(11) 0.1212(8) 0.046(5) Uiso 0.389(8) 1 d PD A 2
F6' F 0.4640(11) 0.8562(13) 0.1624(10) 0.069(6) Uiso 0.389(8) 1 d PD A 2
S3 S -0.29680(14) 0.12670(19) 0.26038(11) 0.0410(5) Uani 1 1 d . . .
O12 O -0.2495(4) 0.0399(6) 0.3046(3) 0.096(3) Uani 1 1 d . . .
O13 O -0.2512(3) 0.2363(5) 0.2653(3) 0.079(2) Uani 1 1 d . . .
O14 O -0.3945(3) 0.1372(4) 0.2586(3) 0.0356(13) Uani 1 1 d . . .
C52 C -0.2904(5) 0.0782(7) 0.1731(4) 0.038(2) Uani 1 1 d . . .
F7 F -0.3304(3) -0.0239(4) 0.1604(3) 0.0840(19) Uani 1 1 d . . .
F8 F -0.3339(4) 0.1450(5) 0.1236(3) 0.099(2) Uani 1 1 d . . .
F9 F -0.2035(3) 0.0648(4) 0.1644(2) 0.0489(12) Uani 1 1 d . . .
O1W O 0.2010(3) 0.6481(4) 0.4049(3) 0.0539(16) Uani 1 1 d . . .
H1W1 H 0.1993 0.7042 0.3765 0.065 Uiso 1 1 d R . .
H2W1 H 0.2229 0.5934 0.3842 0.065 Uiso 1 1 d R . .
O2W O 0.1970(3) 0.8243(5) 0.3059(2) 0.0506(17) Uani 1 1 d . . .
H1W2 H 0.1497 0.8168 0.2725 0.061 Uiso 1 1 d R . .
H2W2 H 0.2372 0.8086 0.2813 0.061 Uiso 1 1 d R . .
O3W O 0.6871(3) 0.8089(7) 0.3546(2) 0.0609(15) Uani 1 1 d . . .
H1W3 H 0.6385 0.7753 0.3322 0.073 Uiso 1 1 d R . .
H2W3 H 0.6896 0.8592 0.3232 0.073 Uiso 1 1 d R . .
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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
O2 Sm O4 146.06(13) . . ?
O2 Sm O1 84.30(14) . . ?
O4 Sm O1 87.53(14) . . ?
O2 Sm O3 85.01(14) . . ?
O4 Sm O3 82.73(14) . . ?
O1 Sm O3 144.41(13) . . ?
O2 Sm O5 73.10(13) . . ?
O4 Sm O5 73.08(14) . . ?
O1 Sm O5 71.08(13) . . ?
O3 Sm O5 73.33(14) . . ?
O2 Sm N1 129.65(14) . . ?
O4 Sm N1 75.48(14) . . ?
O1 Sm N1 66.87(14) . . ?
O3 Sm N1 141.14(15) . . ?
O5 Sm N1 127.74(15) . . ?
O2 Sm N3 72.51(14) . . ?
O4 Sm N3 129.14(15) . . ?
O1 Sm N3 140.19(14) . . ?
O3 Sm N3 66.36(15) . . ?
O5 Sm N3 128.34(15) . . ?
N1 Sm N3 103.89(14) . . ?
O2 Sm N2 64.82(15) . . ?
O4 Sm N2 142.43(15) . . ?
O1 Sm N2 72.70(15) . . ?
O3 Sm N2 131.17(15) . . ?
O5 Sm N2 126.13(15) . . ?
N1 Sm N2 67.48(16) . . ?
N3 Sm N2 68.27(15) . . ?
O2 Sm N4 139.58(15) . . ?
O4 Sm N4 65.51(14) . . ?
O1 Sm N4 131.77(15) . . ?
O3 Sm N4 73.84(15) . . ?
O5 Sm N4 129.43(14) . . ?
N1 Sm N4 67.95(15) . . ?
N3 Sm N4 67.54(16) . . ?
N2 Sm N4 104.44(16) . . ?
C11 O1 Sm 122.4(4) . . ?
C21 O2 Sm 126.4(4) . . ?
C31 O3 Sm 122.9(4) . . ?
C41 O4 Sm 125.9(4) . . ?
C1 N1 C10 109.9(5) . . ?
C1 N1 C8 108.6(5) . . ?
C10 N1 C8 109.5(5) . . ?
C1 N1 Sm 112.6(4) . . ?
C10 N1 Sm 104.9(3) . . ?
C8 N1 Sm 111.4(4) . . ?
C20 N2 C2 110.5(5) . . ?
C20 N2 C3 109.0(5) . . ?
C2 N2 C3 107.1(5) . . ?
C20 N2 Sm 108.8(4) . . ?
C2 N2 Sm 111.8(4) . . ?
C3 N2 Sm 109.5(4) . . ?
C30 N3 C4 107.9(5) . . ?
C30 N3 C5 109.3(5) . . ?
C4 N3 C5 107.7(5) . . ?
C30 N3 Sm 106.3(3) . . ?
C4 N3 Sm 112.2(4) . . ?
C5 N3 Sm 113.4(4) . . ?
C7 N4 C40 110.6(5) . . ?
C7 N4 C6 109.7(5) . . ?
C40 N4 C6 107.7(5) . . ?
C7 N4 Sm 110.4(4) . . ?
C40 N4 Sm 107.1(3) . . ?
C6 N4 Sm 111.3(4) . . ?
C11 N10 C12 122.6(6) . . ?
C21 N20 C22 119.6(6) . . ?
C31 N30 C32 122.5(5) . . ?
C41 N40 C42 122.1(6) . . ?
N1 C1 C2 114.4(5) . . ?
N2 C2 C1 112.5(5) . . ?
N2 C3 C4 114.0(5) . . ?
N3 C4 C3 110.8(5) . . ?
N3 C5 C6 113.2(5) . . ?
N4 C6 C5 111.8(5) . . ?
N4 C7 C8 114.1(5) . . ?
N1 C8 C7 111.9(5) . . ?
N1 C10 C11 111.3(5) . . ?
O1 C11 N10 122.3(7) . . ?
O1 C11 C10 119.9(5) . . ?
N10 C11 C10 117.8(6) . . ?
N10 C12 C14 110.4(6) . . ?
N10 C12 C13 107.5(6) . . ?
C14 C12 C13 114.3(7) . . ?
C15 C14 C19 117.7(10) . . ?
C15 C14 C12 121.2(9) . . ?
C19 C14 C12 120.9(9) . . ?
C16 C15 C14 121.9(11) . . ?
C15 C16 C17 121.7(12) . . ?
C16 C17 C18 116.8(14) . . ?
C19 C18 C17 122.1(12) . . ?
C18 C19 C14 119.7(10) . . ?
N2 C20 C21 110.6(5) . . ?
O2 C21 N20 123.9(7) . . ?
O2 C21 C20 119.6(6) . . ?
N20 C21 C20 116.4(6) . . ?
N20 C22 C24 109.7(5) . . ?
N20 C22 C23 108.7(5) . . ?
C24 C22 C23 114.3(6) . . ?
C29 C24 C25 117.8(8) . . ?
C29 C24 C22 120.1(7) . . ?
C25 C24 C22 122.0(7) . . ?
C26 C25 C24 121.4(8) . . ?
C27 C26 C25 119.4(9) . . ?
C26 C27 C28 120.0(9) . . ?
C27 C28 C29 119.6(9) . . ?
C24 C29 C28 121.8(9) . . ?
N3 C30 C31 110.0(5) . . ?
O3 C31 N30 121.7(6) . . ?
O3 C31 C30 120.7(6) . . ?
N30 C31 C30 117.6(6) . . ?
N30 C32 C34 111.2(5) . . ?
N30 C32 C33 109.9(5) . . ?
C34 C32 C33 114.2(6) . . ?
C39 C34 C35 117.5(6) . . ?
C39 C34 C32 121.4(6) . . ?
C35 C34 C32 121.2(6) . . ?
C36 C35 C34 120.2(6) . . ?
C37 C36 C35 122.2(7) . . ?
C36 C37 C38 117.6(7) . . ?
C39 C38 C37 119.7(7) . . ?
C34 C39 C38 122.8(7) . . ?
N4 C40 C41 110.7(5) . . ?
O4 C41 N40 121.6(6) . . ?
O4 C41 C40 118.6(6) . . ?
N40 C41 C40 119.7(6) . . ?
N40 C42 C44 112.1(5) . . ?
N40 C42 C43 109.2(6) . . ?
C44 C42 C43 113.0(5) . . ?
C49 C44 C45 118.4(7) . . ?
C49 C44 C42 122.3(6) . . ?
C45 C44 C42 119.3(7) . . ?
C44 C45 C46 119.7(7) . . ?
C47 C46 C45 119.1(8) . . ?
C48 C47 C46 121.7(8) . . ?
C47 C48 C49 117.3(8) . . ?
C44 C49 C48 123.9(7) . . ?
O7 S1 O6 115.8(3) . . ?
O7 S1 O8 115.2(3) . . ?
O6 S1 O8 114.1(3) . . ?
O7 S1 C50 103.5(4) . . ?
O6 S1 C50 102.7(4) . . ?
O8 S1 C50 103.1(4) . . ?
F1 C50 F2 108.5(8) . . ?
F1 C50 F3 107.8(8) . . ?
F2 C50 F3 107.7(7) . . ?
F1 C50 S1 111.0(7) . . ?
F2 C50 S1 111.1(7) . . ?
F3 C50 S1 110.7(6) . . ?
O11 S2 O10 110.9(12) . . ?
O11 S2 O9 119.7(11) . . ?
O10 S2 O9 111.7(14) . . ?
O11 S2 C51 106.2(11) . . ?
O10 S2 C51 104.1(11) . . ?
O9 S2 C51 102.5(9) . . ?
F6 C51 F5 103.7(12) . . ?
F6 C51 F4 103.1(11) . . ?
F5 C51 F4 103.6(12) . . ?
F6 C51 S2 117.1(12) . . ?
F5 C51 S2 115.3(11) . . ?
F4 C51 S2 112.5(11) . . ?
O11' S2' O10' 131.4(13) . . ?
O11' S2' O9' 106.8(12) . . ?
O10' S2' O9' 109.8(11) . . ?
O11' S2' C51' 103.7(14) . . ?
O10' S2' C51' 102.8(9) . . ?
O9' S2' C51' 96.6(8) . . ?
F5' C51' F4' 104.1(14) . . ?
F5' C51' F6' 104.6(15) . . ?
F4' C51' F6' 104.9(15) . . ?
F5' C51' S2' 117.4(16) . . ?
F4' C51' S2' 112.1(15) . . ?
F6' C51' S2' 112.7(15) . . ?
O12 S3 O14 116.3(4) . . ?
O12 S3 O13 115.6(4) . . ?
O14 S3 O13 112.1(3) . . ?
O12 S3 C52 103.1(4) . . ?
O14 S3 C52 104.4(3) . . ?
O13 S3 C52 103.2(4) . . ?
F8 C52 F7 105.6(7) . . ?
F8 C52 F9 108.6(7) . . ?
F7 C52 F9 105.8(6) . . ?
F8 C52 S3 112.9(6) . . ?
F7 C52 S3 110.4(6) . . ?
F9 C52 S3 113.0(5) . . ?
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
Sm O2 2.352(4) . ?
Sm O4 2.362(4) . ?
Sm O1 2.374(4) . ?
Sm O3 2.383(4) . ?
Sm O5 2.495(4) . ?
Sm N1 2.647(5) . ?
Sm N3 2.654(5) . ?
Sm N2 2.685(5) . ?
Sm N4 2.697(5) . ?
O1 C11 1.257(7) . ?
O2 C21 1.238(7) . ?
O3 C31 1.243(7) . ?
O4 C41 1.281(7) . ?
N1 C1 1.474(7) . ?
N1 C10 1.488(7) . ?
N1 C8 1.493(7) . ?
N2 C20 1.461(7) . ?
N2 C2 1.473(7) . ?
N2 C3 1.504(7) . ?
N3 C30 1.484(7) . ?
N3 C4 1.485(7) . ?
N3 C5 1.493(7) . ?
N4 C7 1.471(7) . ?
N4 C40 1.490(7) . ?
N4 C6 1.497(7) . ?
N10 C11 1.323(7) . ?
N10 C12 1.484(8) . ?
N20 C21 1.327(7) . ?
N20 C22 1.474(8) . ?
N30 C31 1.334(7) . ?
N30 C32 1.473(7) . ?
N40 C41 1.301(7) . ?
N40 C42 1.452(7) . ?
C1 C2 1.515(8) . ?
C3 C4 1.525(8) . ?
C5 C6 1.533(8) . ?
C7 C8 1.513(8) . ?
C10 C11 1.490(9) . ?
C12 C14 1.503(11) . ?
C12 C13 1.506(8) . ?
C14 C15 1.390(10) . ?
C14 C19 1.395(11) . ?
C15 C16 1.365(13) . ?
C16 C17 1.381(15) . ?
C17 C18 1.398(13) . ?
C18 C19 1.391(13) . ?
C20 C21 1.543(10) . ?
C22 C24 1.508(9) . ?
C22 C23 1.527(8) . ?
C24 C29 1.349(10) . ?
C24 C25 1.384(9) . ?
C25 C26 1.368(9) . ?
C26 C27 1.362(10) . ?
C27 C28 1.369(11) . ?
C28 C29 1.370(10) . ?
C30 C31 1.514(7) . ?
C32 C34 1.507(8) . ?
C32 C33 1.513(8) . ?
C34 C39 1.369(8) . ?
C34 C35 1.393(8) . ?
C35 C36 1.382(8) . ?
C36 C37 1.376(9) . ?
C37 C38 1.398(9) . ?
C38 C39 1.381(8) . ?
C40 C41 1.507(8) . ?
C42 C44 1.510(8) . ?
C42 C43 1.510(8) . ?
C44 C49 1.364(9) . ?
C44 C45 1.386(8) . ?
C45 C46 1.413(9) . ?
C46 C47 1.385(10) . ?
C47 C48 1.372(9) . ?
C48 C49 1.382(9) . ?
S1 O7 1.432(5) . ?
S1 O6 1.436(5) . ?
S1 O8 1.438(6) . ?
S1 C50 1.822(9) . ?
C50 F1 1.322(10) . ?
C50 F2 1.324(9) . ?
C50 F3 1.360(10) . ?
S2 O11 1.384(16) . ?
S2 O10 1.449(16) . ?
S2 O9 1.466(14) . ?
S2 C51 1.756(19) . ?
C51 F6 1.329(12) . ?
C51 F5 1.337(13) . ?
C51 F4 1.349(12) . ?
S2' O11' 1.26(3) . ?
S2' O10' 1.365(17) . ?
S2' O9' 1.555(19) . ?
S2' C51' 1.76(3) . ?
C51' F5' 1.326(15) . ?
C51' F4' 1.336(15) . ?
C51' F6' 1.339(14) . ?
S3 O12 1.412(6) . ?
S3 O14 1.433(4) . ?
S3 O13 1.437(6) . ?
S3 C52 1.797(8) . ?
C52 F8 1.296(8) . ?
C52 F7 1.328(8) . ?
C52 F9 1.330(8) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O5 H051 O6 0.85 1.97 2.816(6) 170.9 2_556
O5 H052 O10 0.88 2.05 2.872(12) 156.1 .
N10 H10 O14 0.88 2.12 2.894(7) 146.4 1_655
N20 H20 O7 0.88 2.12 2.968(7) 162.5 1_554
N30 H30 O13 0.88 2.05 2.909(7) 165.6 .
N40 H40 O3W 0.88 1.97 2.849(7) 172.1 2_646
O1W H1W1 O2W 0.85 1.95 2.799(7) 175.6 .
O1W H2W1 O4 0.85 2.59 3.339(6) 147.1 .
O1W H2W1 O5 0.85 2.46 3.136(6) 137.1 .
O2W H2W2 O11 0.85 2.24 2.916(11) 137.1 .
O2W H1W2 O8 0.85 2.00 2.851(6) 175.2 2_556
O3W H1W3 O9 0.85 2.32 3.152(15) 166.3 .
O3W H1W3 O10' 0.85 2.20 2.939(13) 144.7 .
O3W H2W3 O12 0.85 2.35 3.069(10) 143.4 1_665
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 N2 -54.8(7) . . . . ?
C1 C2 N2 C3 -79.4(6) . . . . ?
C2 N2 C3 C4 163.4(5) . . . . ?
N2 C3 C4 N3 -59.6(7) . . . . ?
C3 C4 N3 C5 -81.8(6) . . . . ?
C4 N3 C5 C6 163.0(5) . . . . ?
N3 C5 C6 N4 -56.1(7) . . . . ?
C5 C6 N4 C7 -79.1(6) . . . . ?
C6 N4 C7 C8 162.9(5) . . . . ?
N4 C7 C8 N1 -58.7(7) . . . . ?
C7 C8 N1 C1 -80.4(6) . . . . ?
C8 N1 C1 C2 162.3(5) . . . . ?
N1 C10 C11 O1 35.5(10) . . . . ?
N2 C20 C21 O2 19.3(9) . . . . ?
N3 C30 C31 O3 33.4(8) . . . . ?
N4 C40 C41 O4 32.7(7) . . . . ?
