#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/30/2203067.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2203067
loop_
_publ_author_name
'Jinping Wang '
'Chunji Niu '
'Ninghai Hu  '
'Jiazuan Ni'
_publ_section_title
;
 Tetra-μ-<small>L</small>-isoleucine-bis[tetraaquasamarium(III)]
 hexaperchlorate
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m32
_journal_page_last               m34
_journal_paper_doi               10.1107/S1600536803027557
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          '[Sm2 (C6 H13 N O2)4 (H2 O)8] (Cl O4)6'
_chemical_formula_moiety         'C24 H68 N4 O16 Sm2 6+, 6Cl O4 1-'
_chemical_formula_sum            'C24 H68 Cl6 N4 O40 Sm2'
_chemical_formula_weight         1566.22
_chemical_name_systematic
;
Tetra-μ-alpha-isoleucine-bis[tetraaquasamarium(III)] hexaperchlorate
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 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                 120.03(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   21.682(3)
_cell_length_b                   10.3815(19)
_cell_length_c                   15.177(4)
_cell_measurement_reflns_used    26
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      13.82
_cell_measurement_theta_min      5.22
_cell_volume                     2957.6(14)
_computing_cell_refinement       'P4 Software'
_computing_data_collection       'P4 Software (Siemens, 1995)'
_computing_data_reduction        'P4 Software'
_computing_molecular_graphics    'SHELXTL (Siemens, 1994)'
_computing_publication_material  SHELXL9
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Siemens P4'
_diffrn_measurement_method       ω
_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  0.0371
_diffrn_reflns_av_sigmaI/netI    0.0489
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            6875
_diffrn_reflns_theta_full        26.02
_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_min         1.93
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.337
_exptl_absorpt_correction_T_max  0.473
_exptl_absorpt_correction_T_min  0.398
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(Sheldrick, 1983)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.759
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1572
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.32
_refine_diff_density_max         1.173
_refine_diff_density_min         -1.030
_refine_ls_abs_structure_details 'Flack (1983), XXXX Friedel pairs'
_refine_ls_abs_structure_Flack   0.00(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     338
_refine_ls_number_reflns         3400
_refine_ls_number_restraints     49
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0571
_refine_ls_R_factor_gt           0.0520
_refine_ls_shift/su_max          0.050
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.1P)²] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1354
_refine_ls_wR_factor_ref         0.1392
_reflns_number_gt                3009
_reflns_number_total             3400
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            hb6004.cif
_cod_data_source_block           I
_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 

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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        2957.7(14)
_cod_original_sg_symbol_Hall     C2y
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               2203067
_cod_database_fobs_code          2203067
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
Sm1 0.5000 0.83519(6) 0.5000 0.0408(2) Uani d S 1 . . Sm
Sm2 0.5000 0.40682(6) 0.5000 0.0474(3) Uani d S 1 . . Sm
OW1 0.5542(6) 0.9625(15) 0.6591(9) 0.080(4) Uani d . 1 . . O
OW2 0.4108(6) 0.9822(14) 0.4967(9) 0.068(3) Uani d . 1 . . O
OW3 0.5533(6) 0.2737(16) 0.6536(10) 0.081(4) Uani d . 1 . . O
OW4 0.4064(7) 0.2632(16) 0.4978(11) 0.083(4) Uani d . 1 . . O
O1 0.6138(6) 0.7406(15) 0.6167(9) 0.067(3) Uani d . 1 . . O
O2 0.5993(6) 0.5239(14) 0.6034(9) 0.064(3) Uani d . 1 . . O
O3 0.4692(5) 0.7039(10) 0.5949(8) 0.060(3) Uani d . 1 . . O
O4 0.4664(5) 0.4947(11) 0.6171(8) 0.061(3) Uani d . 1 . . O
N1 0.7524(6) 0.7205(18) 0.6996(11) 0.092(5) Uani d . 1 . . N
H1A 0.7417 0.7229 0.6349 0.110 Uiso calc R 1 . . H
H1B 0.7991 0.7096 0.7395 0.110 Uiso calc RD 1 . . H
H1C 0.7394 0.7943 0.7155 0.110 Uiso calc R 1 . . H
N2 0.4127(8) 0.5139(14) 0.7390(11) 0.082(4) Uani d . 1 . . N
H2A 0.3970 0.4529 0.6915 0.098 Uiso calc R 1 . . H
H2B 0.3809 0.5264 0.7589 0.098 Uiso calc R 1 . . H
H2C 0.4539 0.4894 0.7921 0.098 Uiso calc R 1 . . H
C1 0.6360(5) 0.618(2) 0.6380(7) 0.051(2) Uani d . 1 . . C
C2 0.7145(6) 0.613(3) 0.7144(9) 0.063(3) Uani d D 1 . . C
H2 0.7335 0.5333 0.7032 0.075 Uiso calc R 1 . . H
C3 0.7267(6) 0.609(2) 0.8240(9) 0.068(4) Uani d D 1 . . C
H3 0.7046 0.6873 0.8325 0.081 Uiso calc R 1 . . H
C4 0.6931(10) 0.502(2) 0.8424(17) 0.106(7) Uani d . 1 . . C
H4A 0.7186 0.4246 0.8466 0.127 Uiso calc R 1 . . H
H4B 0.6448 0.4948 0.7877 0.127 Uiso calc R 1 . . H
H4C 0.6934 0.5150 0.9053 0.127 Uiso calc R 1 . . H
C5 0.8078(8) 0.616(5) 0.9061(12) 0.132(11) Uani d . 1 . . C
H5A 0.8309 0.6805 0.8862 0.159 Uiso calc RD 1 . . H
H5B 0.8299 0.5336 0.9098 0.159 Uiso calc R 1 . . H
C6 0.8181(12) 0.649(5) 1.0082(14) 0.186(14) Uani d . 1 . . C
H6A 0.7795 0.6149 1.0147 0.223 Uiso calc R 1 . . H
H6B 0.8193 0.7414 1.0156 0.223 Uiso calc R 1 . . H
H6C 0.8623 0.6136 1.0602 0.223 Uiso calc R 1 . . H
C7 0.4561(5) 0.609(2) 0.6316(8) 0.050(3) Uani d . 1 . . C
C8 0.4229(6) 0.634(2) 0.6973(9) 0.058(3) Uani d . 1 . . C
H8 0.3758 0.6723 0.6538 0.070 Uiso calc R 1 . . H
C9 0.4691(7) 0.7350(14) 0.7825(10) 0.058(3) Uani d D 1 . . C
H9 0.4739 0.8133 0.7503 0.069 Uiso calc R 1 . . H
C10 0.4309(10) 0.770(2) 0.8454(13) 0.095(6) Uani d D 1 . . C
H10A 0.3820 0.7915 0.7993 0.114 Uiso calc R 1 . . H
H10B 0.4544 0.8426 0.8887 0.114 Uiso calc R 1 . . H
H10C 0.4332 0.6977 0.8862 0.114 Uiso calc R 1 . . H
C11 0.5429(9) 0.682(2) 0.8543(14) 0.109(7) Uani d . 1 . . C
H11A 0.5395 0.6157 0.8969 0.131 Uiso calc R 1 . . H
H11B 0.5618 0.6420 0.8149 0.131 Uiso calc R 1 . . H
C12 0.5930(12) 0.786(3) 0.9206(15) 0.186(14) Uani d D 1 . . C
H12A 0.5777 0.8676 0.8863 0.223 Uiso calc R 1 . . H
H12B 0.6403 0.7678 0.9340 0.223 Uiso calc R 1 . . H
H12C 0.5928 0.7899 0.9837 0.223 Uiso calc R 1 . . H
Cl1 0.75194(18) 1.4054(4) 0.5258(3) 0.0687(9) Uani d D 1 . . Cl
O5 0.8066(7) 1.3472(18) 0.5142(13) 0.131(6) Uani d D 1 . . O
O6 0.6846(7) 1.361(3) 0.4326(10) 0.181(13) Uani d D 1 . . O
O7 0.7483(7) 1.3457(15) 0.6075(8) 0.103(4) Uani d D 1 . . O
O8 0.7497(14) 1.5386(11) 0.5271(19) 0.196(12) Uani d D 1 . . O
Cl2 0.7407(2) 1.0627(5) 0.7789(4) 0.0823(11) Uani d D 1 . . Cl
O9 0.7031(7) 0.9637(14) 0.7979(12) 0.116(5) Uani d D 1 . . O
O10 0.6914(9) 1.1669(16) 0.725(2) 0.244(17) Uani d D 1 . . O
O11 0.7652(12) 1.012(2) 0.7131(17) 0.207(11) Uani d D 1 . . O
O12 0.8003(8) 1.102(3) 0.8715(11) 0.195(11) Uani d D 1 . . O
Cl3 0.4628(3) 1.1715(6) 0.7883(5) 0.0844(17) Uiso d PD 0.804(11) A 1 Cl
O13 0.4645(12) 1.079(2) 0.7237(16) 0.168(11) Uiso d PD 0.804(11) A 1 O
O14 0.3946(9) 1.221(3) 0.7585(19) 0.190(12) Uiso d PD 0.804(11) A 1 O
O15 0.4927(11) 1.117(3) 0.8919(12) 0.165(8) Uiso d PD 0.804(11) A 1 O
O16 0.5115(9) 1.2791(16) 0.8028(14) 0.115(6) Uiso d PD 0.804(11) A 1 O
Cl3' 0.4814(9) 1.0524(14) 0.8173(12) 0.049(5) Uiso d PD 0.195(11) B 2 Cl
O13' 0.5103(17) 1.017(3) 0.9207(17) 0.37(8) Uiso d PD 0.195(11) B 2 O
O14' 0.519(2) 0.999(2) 0.771(3) 0.37(8) Uiso d PD 0.195(11) B 2 O
O15' 0.4063(13) 1.034(4) 0.757(3) 0.37(8) Uiso d PD 0.195(11) B 2 O
O16' 0.493(3) 1.1952(18) 0.818(4) 0.37(8) Uiso d PD 0.195(11) B 2 O
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'
Cl Cl 0.1484 0.1585 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O3 Sm1 O3 2_656 . 107.7(5) yes
O3 Sm1 OW2 2_656 2_656 84.8(4) no
O3 Sm1 OW2 . 2_656 145.9(4) yes
O3 Sm1 OW2 2_656 . 145.9(4) yes
O3 Sm1 OW2 . . 84.8(4) yes
OW2 Sm1 OW2 2_656 . 102.7(6) yes
O3 Sm1 O1 2_656 2_656 79.1(4) no
O3 Sm1 O1 . 2_656 73.1(4) yes
OW2 Sm1 O1 2_656 2_656 141.0(4) no
OW2 Sm1 O1 . 2_656 74.4(5) yes
O3 Sm1 O1 2_656 . 73.1(4) yes
O3 Sm1 O1 . . 79.1(4) yes
OW2 Sm1 O1 2_656 . 74.4(5) yes
OW2 Sm1 O1 . . 141.0(4) yes
O1 Sm1 O1 2_656 . 131.9(7) yes
O3 Sm1 OW1 2_656 . 141.2(4) yes
O3 Sm1 OW1 . . 81.4(4) yes
OW2 Sm1 OW1 2_656 . 70.2(4) yes
OW2 Sm1 OW1 . . 70.8(4) yes
O1 Sm1 OW1 2_656 . 138.3(4) yes
O1 Sm1 OW1 . . 71.8(5) yes
O3 Sm1 OW1 2_656 2_656 81.4(4) no
O3 Sm1 OW1 . 2_656 141.2(4) yes
OW2 Sm1 OW1 2_656 2_656 70.8(4) no
OW2 Sm1 OW1 . 2_656 70.2(4) yes
O1 Sm1 OW1 2_656 2_656 71.8(5) no
O1 Sm1 OW1 . 2_656 138.3(4) yes
OW1 Sm1 OW1 . 2_656 115.4(7) yes
O2 Sm2 O2 . 2_656 115.5(7) yes
O2 Sm2 O4 . 2_656 77.0(4) yes
O2 Sm2 O4 2_656 2_656 79.7(4) no
O2 Sm2 O4 . . 79.7(4) yes
O2 Sm2 O4 2_656 . 77.0(4) yes
O4 Sm2 O4 2_656 . 135.5(5) yes
O2 Sm2 OW3 . 2_656 142.2(4) yes
O2 Sm2 OW3 2_656 2_656 79.2(5) no
O4 Sm2 OW3 2_656 2_656 71.6(4) no
O4 Sm2 OW3 . 2_656 138.0(4) yes
O2 Sm2 OW3 . . 79.2(5) yes
O2 Sm2 OW3 2_656 . 142.2(4) yes
O4 Sm2 OW3 2_656 . 138.0(3) yes
O4 Sm2 OW3 . . 71.6(4) yes
OW3 Sm2 OW3 2_656 . 111.2(8) yes
O2 Sm2 OW4 . . 143.8(4) yes
O2 Sm2 OW4 2_656 . 80.1(5) yes
O4 Sm2 OW4 2_656 . 139.2(4) yes
O4 Sm2 OW4 . . 72.2(4) yes
OW3 Sm2 OW4 2_656 . 70.0(4) yes
OW3 Sm2 OW4 . . 70.7(5) yes
O2 Sm2 OW4 . 2_656 80.1(5) yes
O2 Sm2 OW4 2_656 2_656 143.8(4) no
O4 Sm2 OW4 2_656 2_656 72.2(4) no
O4 Sm2 OW4 . 2_656 139.2(4) yes
OW3 Sm2 OW4 2_656 2_656 70.7(5) no
OW3 Sm2 OW4 . 2_656 70.0(4) yes
OW4 Sm2 OW4 . 2_656 106.9(7) yes
C1 O1 Sm1 . . 132.4(10) yes
C1 O2 Sm2 . . 157.7(12) yes
C7 O3 Sm1 . . 163.0(10) yes
C7 O4 Sm2 . . 129.5(9) yes
C2 N1 H1A . . 109.5 no
C2 N1 H1B . . 109.5 no
H1A N1 H1B . . 109.5 no
C2 N1 H1C . . 109.5 no
H1A N1 H1C . . 109.5 no
H1B N1 H1C . . 109.5 no
C8 N2 H2A . . 109.5 no
C8 N2 H2B . . 109.5 no
H2A N2 H2B . . 109.5 no
C8 N2 H2C . . 109.5 no
H2A N2 H2C . . 109.5 no
H2B N2 H2C . . 109.5 no
O2 C1 O1 . . 125.9(11) no
O2 C1 C2 . . 124(2) no
O1 C1 C2 . . 110.1(19) no
N1 C2 C1 . . 111.4(17) no
N1 C2 C3 . . 112.2(17) no
C1 C2 C3 . . 110.2(9) no
N1 C2 H2 . . 107.6 no
C1 C2 H2 . . 107.6 no
C3 C2 H2 . . 107.6 no
C4 C3 C5 . . 111(2) no
C4 C3 C2 . . 113.6(19) no
C5 C3 C2 . . 111.8(11) no
C4 C3 H3 . . 106.7 no
C5 C3 H3 . . 106.6 no
C2 C3 H3 . . 106.7 no
C3 C4 H4A . . 109.5 no
C3 C4 H4B . . 109.5 no
H4A C4 H4B . . 109.5 no
C3 C4 H4C . . 109.5 no
H4A C4 H4C . . 109.5 no
H4B C4 H4C . . 109.5 no
C3 C5 C6 . . 111.2(14) no
C3 C5 H5A . . 109.4 no
C6 C5 H5A . . 109.4 no
C3 C5 H5B . . 109.4 no
C6 C5 H5B . . 109.4 no
H5A C5 H5B . . 108.0 no
C5 C6 H6A . . 109.5 no
C5 C6 H6B . . 109.5 no
H6A C6 H6B . . 109.5 no
C5 C6 H6C . . 109.5 no
H6A C6 H6C . . 109.5 no
H6B C6 H6C . . 109.5 no
O4 C7 O3 . . 125.4(11) no
O4 C7 C8 . . 117.7(16) no
O3 C7 C8 . . 116.8(17) no
N2 C8 C7 . . 111.2(17) no
N2 C8 C9 . . 112.5(11) no
C7 C8 C9 . . 109.8(11) no
N2 C8 H8 . . 107.7 no
C7 C8 H8 . . 107.7 no
C9 C8 H8 . . 107.7 no
C8 C9 C10 . . 109.7(11) no
C8 C9 C11 . . 110.8(14) no
C10 C9 C11 . . 109.4(13) no
C8 C9 H9 . . 109.0 no
C10 C9 H9 . . 109.0 no
C11 C9 H9 . . 109.0 no
C9 C10 H10A . . 109.5 no
C9 C10 H10B . . 109.5 no
H10A C10 H10B . . 109.5 no
C9 C10 H10C . . 109.5 no
H10A C10 H10C . . 109.5 no
H10B C10 H10C . . 109.5 no
C12 C11 C9 . . 111.3(18) no
C12 C11 H11A . . 109.4 no
C9 C11 H11A . . 109.4 no
C12 C11 H11B . . 109.4 no
C9 C11 H11B . . 109.4 no
H11A C11 H11B . . 108.0 no
C11 C12 H12A . . 109.5 no
C11 C12 H12B . . 109.5 no
H12A C12 H12B . . 109.5 no
C11 C12 H12C . . 109.5 no
H12A C12 H12C . . 109.5 no
H12B C12 H12C . . 109.5 no
O8 Cl1 O7 . . 113.9(10) no
O8 Cl1 O5 . . 117.7(10) no
O7 Cl1 O5 . . 109.7(8) no
O8 Cl1 O6 . . 107.1(11) no
O7 Cl1 O6 . . 103.6(9) no
O5 Cl1 O6 . . 103.3(9) no
O12 Cl2 O10 . . 112.9(12) no
O12 Cl2 O9 . . 109.8(10) no
O10 Cl2 O9 . . 108.3(8) no
O12 Cl2 O11 . . 109.0(11) no
O10 Cl2 O11 . . 107.9(12) no
O9 Cl2 O11 . . 108.9(10) no
O14 Cl3 O13 . . 114.8(13) no
O14 Cl3 O15 . . 108.0(12) no
O13 Cl3 O15 . . 109.5(13) no
O14 Cl3 O16 . . 109.4(12) no
O13 Cl3 O16 . . 111.1(11) no
O15 Cl3 O16 . . 103.3(10) no
O13' Cl3' O16' . . 105.5(16) no
O13' Cl3' O15' . . 114.0(17) no
O16' Cl3' O15' . . 105.6(16) no
O13' Cl3' O14' . . 113.3(17) no
O16' Cl3' O14' . . 105.0(16) no
O15' Cl3' O14' . . 112.3(17) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Sm1 O3 2_656 2.310(10) no
Sm1 O3 . 2.310(10) yes
Sm1 OW2 2_656 2.445(12) no
Sm1 OW2 . 2.445(12) yes
Sm1 O1 2_656 2.411(12) no
Sm1 O1 . 2.411(12) yes
Sm1 OW1 . 2.474(13) yes
Sm1 OW1 2_656 2.474(13) no
Sm2 O2 . 2.279(13) yes
Sm2 O2 2_656 2.279(13) no
Sm2 O4 2_656 2.412(9) no
Sm2 O4 . 2.412(9) yes
Sm2 OW3 2_656 2.446(12) no
Sm2 OW3 . 2.446(12) yes
Sm2 OW4 . 2.505(13) yes
Sm2 OW4 2_656 2.505(13) no
O1 C1 . 1.34(3) no
O2 C1 . 1.20(2) no
O3 C7 . 1.23(2) no
O4 C7 . 1.25(3) no
N1 C2 . 1.46(3) no
N1 H1A . 0.8900 no
N1 H1B . 0.8900 no
N1 H1C . 0.8900 no
N2 C8 . 1.47(3) no
N2 H2A . 0.8900 no
N2 H2B . 0.8900 no
N2 H2C . 0.8900 no
C1 C2 . 1.507(14) no
C2 C3 . 1.550(14) no
C2 H2 . 0.9800 no
C3 C4 . 1.43(3) no
C3 C5 . 1.568(19) no
C3 H3 . 0.9800 no
C4 H4A . 0.9600 no
C4 H4B . 0.9600 no
C4 H4C . 0.9600 no
C5 C6 . 1.49(3) no
C5 H5A . 0.9700 no
C5 H5B . 0.9700 no
C6 H6A . 0.9600 no
C6 H6B . 0.9600 no
C6 H6C . 0.9600 no
C7 C8 . 1.518(15) no
C8 C9 . 1.57(2) no
C8 H8 . 0.9800 no
C9 C10 . 1.59(2) no
C9 C11 . 1.52(2) no
C9 H9 . 0.9800 no
C10 H10A . 0.9600 no
C10 H10B . 0.9600 no
C10 H10C . 0.9600 no
C11 C12 . 1.51(3) no
C11 H11A . 0.9700 no
C11 H11B . 0.9700 no
C12 H12A . 0.9600 no
C12 H12B . 0.9600 no
C12 H12C . 0.9600 no
Cl1 O8 . 1.385(12) no
Cl1 O7 . 1.424(9) no
Cl1 O5 . 1.417(11) no
Cl1 O6 . 1.509(13) no
Cl2 O12 . 1.413(11) no
Cl2 O10 . 1.450(13) no
Cl2 O9 . 1.428(11) no
Cl2 O11 . 1.443(12) no
Cl3 O14 . 1.408(14) no
Cl3 O13 . 1.388(14) no
Cl3 O15 . 1.481(13) no
Cl3 O16 . 1.476(14) no
Cl3' O13' . 1.418(18) no
Cl3' O16' . 1.503(17) no
Cl3' O15' . 1.425(18) no
Cl3' O14' . 1.426(19) no
