#------------------------------------------------------------------------------
#$Date: 2015-11-07 04:19:50 +0200 (Sat, 07 Nov 2015) $
#$Revision: 170162 $
#$URL: svn://www.crystallography.net/cod/cif/2/24/12/2241277.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_2241277
loop_
_publ_author_name
'Smith, Graham'
'Lynch, Daniel E.'
_publ_section_title
;
 Crystal structures of two erbium(III) complexes with 4-aminobenzoic acid
 and 4-chloro-3-nitrobenzoic acid
;
_journal_coeditor_code           WM5228
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1457
_journal_page_last               1461
_journal_paper_doi               10.1107/S2056989015020319
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          '[Er2 (C7 H3 Cl N O4)6 (C2 H6 O S)2]'
_chemical_formula_moiety         'C46 H30 Cl6 Er2 N6 O26 S2'
_chemical_formula_sum            'C46 H30 Cl6 Er2 N6 O26 S2'
_chemical_formula_weight         1694.10
_chemical_name_common
'erbium 4-chloro-3-nitrobenzoate dimethyl sulfoxide'
_chemical_name_systematic
'Poly[hexakis(μ₂-4-chloro-3-nitrobenzoato-κ²O:O')bis(dimethyl sulfoxide-κO)dierbium(III)]'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                111.443(6)
_cell_angle_beta                 98.063(4)
_cell_angle_gamma                96.684(4)
_cell_formula_units_Z            1
_cell_length_a                   8.2408(3)
_cell_length_b                   12.4040(8)
_cell_length_c                   15.3409(10)
_cell_measurement_reflns_used    4326
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      28.76
_cell_measurement_theta_min      3.62
_cell_volume                     1421.04(16)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2013)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2013)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2013)
;
_computing_molecular_graphics
;
PLATON (Spek, 2009)
;
_computing_publication_material
;
PLATON (Spek, 2009)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008) within WinGX (Farrugia, 2012)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 16.077
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Oxford Diffraction Gemini-S CCD-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  0.0552
_diffrn_reflns_av_sigmaI/netI    0.0766
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10041
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.09
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.381
_exptl_absorpt_correction_T_max  0.980
_exptl_absorpt_correction_T_min  0.494
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2013)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.980
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             826
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.04
_refine_diff_density_max         6.830
_refine_diff_density_min         -2.408
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         5566
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0761
_refine_ls_R_factor_gt           0.0666
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1243P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1722
_refine_ls_wR_factor_ref         0.1813
_reflns_number_gt                4814
_reflns_number_total             5566
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            wm5228sup1.cif
_cod_data_source_block           II
_cod_original_cell_volume        1421.04(14)
_cod_database_code               2241277
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
Er Er1 0.24949(4) 0.48443(3) 0.46092(2) 0.01750(10) Uani d . 1.000
Cl Cl4A 0.6408(5) 0.7116(4) 0.0335(3) 0.0699(16) Uani d . 1.000
Cl Cl4B 0.2887(4) -0.1334(3) 0.0200(2) 0.0627(10) Uani d . 1.000
Cl Cl4C -0.3399(4) -0.1283(2) 0.5158(2) 0.0452(9) Uani d . 1.000
S S1 0.0342(3) 0.4386(2) 0.23184(16) 0.0269(7) Uani d . 1.000
O O11 0.1349(8) 0.3972(6) 0.2999(5) 0.0294(19) Uani d . 1.000
O O11A 0.6659(7) 0.5633(6) 0.4105(4) 0.0250(19) Uani d . 1.000
O O11B 0.6883(7) 0.3352(5) 0.4066(4) 0.0256(17) Uani d . 1.000
O O11C 0.0768(7) 0.3102(6) 0.4347(5) 0.027(2) Uani d . 1.000
O O12A 0.3978(7) 0.5899(6) 0.3912(4) 0.0259(17) Uani d . 1.000
O O12B 0.4342(7) 0.3679(5) 0.4117(4) 0.0239(17) Uani d . 1.000
O O12C -0.0361(7) 0.4170(5) 0.5538(5) 0.0231(19) Uani d . 1.000
O O31A 0.1634(13) 0.6185(12) 0.0929(8) 0.079(5) Uani d . 1.000
O O31B -0.0284(11) 0.0741(13) 0.1852(10) 0.128(6) Uani d . 1.000
O O31C -0.1757(16) 0.1537(14) 0.7463(8) 0.112(6) Uani d . 1.000
O O32A 0.3085(15) 0.5798(10) -0.0175(7) 0.075(4) Uani d . 1.000
O O32B -0.0018(15) -0.0583(16) 0.0725(12) 0.174(7) Uani d . 1.000
O O32C -0.4244(12) 0.0843(11) 0.6745(8) 0.074(4) Uani d . 1.000
N N3A 0.2942(15) 0.6108(9) 0.0664(7) 0.050(4) Uani d . 1.000
N N3B 0.0575(12) 0.0190(9) 0.1417(8) 0.050(3) Uani d . 1.000
N N3C -0.2816(13) 0.1149(8) 0.6759(7) 0.043(3) Uani d . 1.000
C C1A 0.5617(11) 0.6222(8) 0.2856(6) 0.023(2) Uani d . 1.000
C C1B 0.4672(11) 0.1949(8) 0.2879(6) 0.023(3) Uani d . 1.000
C C1C -0.0974(10) 0.2075(8) 0.5005(6) 0.023(3) Uani d . 1.000
C C2A 0.4248(11) 0.6144(8) 0.2190(6) 0.025(3) Uani d . 1.000
C C2B 0.2996(11) 0.1571(9) 0.2529(7) 0.029(3) Uani d . 1.000
C C2C -0.1560(10) 0.2099(8) 0.5823(7) 0.024(3) Uani d . 1.000
C C3A 0.4480(14) 0.6353(9) 0.1384(7) 0.036(3) Uani d . 1.000
C C3B 0.2401(12) 0.0547(9) 0.1717(7) 0.033(3) Uani d . 1.000
C C3C -0.2293(12) 0.1085(9) 0.5859(7) 0.031(3) Uani d . 1.000
C C4A 0.6027(15) 0.6725(10) 0.1270(8) 0.038(3) Uani d . 1.000
C C4B 0.3490(13) -0.0081(9) 0.1221(7) 0.036(3) Uani d . 1.000
C C4C -0.2491(11) 0.0009(8) 0.5095(8) 0.029(3) Uani d . 1.000
C C5A 0.7399(13) 0.6842(10) 0.1966(8) 0.038(3) Uani d . 1.000
C C5B 0.5197(13) 0.0283(9) 0.1574(8) 0.036(3) Uani d . 1.000
C C5C -0.1928(13) -0.0026(8) 0.4290(8) 0.034(3) Uani d . 1.000
C C6A 0.7202(11) 0.6582(9) 0.2742(8) 0.033(3) Uani d . 1.000
C C6B 0.5809(12) 0.1291(8) 0.2402(7) 0.028(3) Uani d . 1.000
C C6C -0.1147(12) 0.1003(8) 0.4245(7) 0.026(3) Uani d . 1.000
C C11 0.0742(13) 0.3526(11) 0.1178(7) 0.041(4) Uani d . 1.000
C C11A 0.5391(10) 0.5897(7) 0.3704(6) 0.018(2) Uani d . 1.000
C C11B 0.5342(10) 0.3057(7) 0.3743(6) 0.018(3) Uani d . 1.000
C C11C -0.0137(10) 0.3191(8) 0.4954(6) 0.021(3) Uani d . 1.000
C C12 -0.1761(12) 0.3732(10) 0.2168(7) 0.035(3) Uani d . 1.000
H H2A 0.31540 0.59490 0.22840 0.0300 Uiso c R 1.000
H H2B 0.22320 0.20130 0.28450 0.0350 Uiso c R 1.000
H H2C -0.14440 0.28250 0.63530 0.0280 Uiso c R 1.000
H H5A 0.84870 0.71060 0.18990 0.0460 Uiso c R 1.000
H H5B 0.59520 -0.01580 0.12480 0.0430 Uiso c R 1.000
H H5C -0.20710 -0.07540 0.37600 0.0400 Uiso c R 1.000
H H6A 0.81490 0.66480 0.32030 0.0400 Uiso c R 1.000
H H6B 0.69750 0.15340 0.26440 0.0340 Uiso c R 1.000
H H6C -0.07290 0.09710 0.36910 0.0310 Uiso c R 1.000
H H111 0.18920 0.37880 0.11450 0.0610 Uiso c R 1.000
H H112 -0.00280 0.36250 0.06760 0.0610 Uiso c R 1.000
H H113 0.05800 0.26940 0.10880 0.0610 Uiso c R 1.000
H H121 -0.21770 0.41140 0.27530 0.0530 Uiso c R 1.000
H H122 -0.18320 0.28910 0.20350 0.0530 Uiso c R 1.000
H H123 -0.24380 0.38300 0.16330 0.0530 Uiso c R 1.000
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'
Er Er -0.2586 4.9576 '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'
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
O11 Er1 O11C . . 72.5(3) no
O11 Er1 O12A . . 74.7(2) no
O11 Er1 O12B . . 80.6(2) no
O11 Er1 O12C . 2_566 77.0(3) no
O11 Er1 O11A . 2_666 140.9(3) no
O11 Er1 O11B . 2_666 143.3(2) no
O11C Er1 O12A . . 145.4(2) no
O11C Er1 O12B . . 84.1(2) no
O11C Er1 O12C . 2_566 94.7(2) no
O11A Er1 O11C 2_666 . 73.9(2) no
O11B Er1 O11C 2_666 . 130.3(2) no
O12A Er1 O12B . . 80.0(2) no
O12A Er1 O12C . 2_566 88.4(2) no
O11A Er1 O12A 2_666 . 130.5(2) no
O11B Er1 O12A 2_666 . 83.5(2) no
O12B Er1 O12C . 2_566 156.8(2) no
O11A Er1 O12B 2_666 . 76.7(2) no
O11B Er1 O12B 2_666 . 124.6(2) no
O11A Er1 O12C 2_666 2_566 125.3(2) no
O11B Er1 O12C 2_666 2_566 73.2(2) no
O11A Er1 O11B 2_666 2_666 75.2(2) no
O11 S1 C11 . . 103.9(5) no
O11 S1 C12 . . 106.0(5) no
C11 S1 C12 . . 99.3(5) no
Er1 O11 S1 . . 133.1(4) no
Er1 O11A C11A 2_666 . 140.3(6) no
Er1 O11B C11B 2_666 . 110.9(5) no
Er1 O11C C11C . . 113.9(6) no
Er1 O12A C11A . . 132.8(6) no
Er1 O12B C11B . . 172.3(6) no
Er1 O12C C11C 2_566 . 128.2(6) no
O31A N3A O32A . . 124.3(12) no
O31A N3A C3A . . 118.5(10) no
O32A N3A C3A . . 117.1(12) no
O31B N3B O32B . . 118.3(13) no
O31B N3B C3B . . 120.3(12) no
O32B N3B C3B . . 121.2(11) no
O31C N3C O32C . . 124.1(12) no
O31C N3C C3C . . 116.7(11) no
O32C N3C C3C . . 119.2(10) no
C2A C1A C6A . . 119.6(9) no
C2A C1A C11A . . 120.3(8) no
C6A C1A C11A . . 120.1(8) no
C2B C1B C6B . . 119.5(9) no
C2B C1B C11B . . 121.6(8) no
C6B C1B C11B . . 118.9(8) no
C2C C1C C6C . . 119.0(9) no
C2C C1C C11C . . 120.7(8) no
C6C C1C C11C . . 120.3(8) no
C1A C2A C3A . . 119.6(9) no
C1B C2B C3B . . 120.6(9) no
C1C C2C C3C . . 119.8(9) no
N3A C3A C2A . . 115.0(10) no
N3A C3A C4A . . 123.6(10) no
C2A C3A C4A . . 121.4(10) no
N3B C3B C2B . . 116.5(9) no
N3B C3B C4B . . 122.7(10) no
C2B C3B C4B . . 120.7(9) no
N3C C3C C2C . . 117.7(9) no
N3C C3C C4C . . 120.7(10) no
C2C C3C C4C . . 121.5(9) no
Cl4A C4A C3A . . 124.2(9) no
Cl4A C4A C5A . . 117.3(9) no
C3A C4A C5A . . 118.5(11) no
Cl4B C4B C3B . . 124.4(8) no
Cl4B C4B C5B . . 116.3(8) no
C3B C4B C5B . . 119.3(10) no
Cl4C C4C C3C . . 121.1(8) no
Cl4C C4C C5C . . 119.7(9) no
C3C C4C C5C . . 119.2(10) no
C4A C5A C6A . . 121.0(10) no
C4B C5B C6B . . 120.5(10) no
C4C C5C C6C . . 120.1(10) no
C1A C6A C5A . . 119.9(9) no
C1B C6B C5B . . 119.3(9) no
C1C C6C C5C . . 120.3(9) no
O11A C11A O12A . . 127.7(8) no
O11A C11A C1A . . 116.0(7) no
O12A C11A C1A . . 116.3(8) no
O11B C11B O12B . . 121.6(8) no
O11B C11B C1B . . 119.8(8) no
O12B C11B C1B . . 118.6(8) no
O11C C11C O12C . . 123.6(9) no
O11C C11C C1C . . 118.1(8) no
O12C C11C C1C . . 118.3(8) no
C1A C2A H2A . . 120.00 no
C3A C2A H2A . . 120.00 no
C1B C2B H2B . . 120.00 no
C3B C2B H2B . . 120.00 no
C1C C2C H2C . . 120.00 no
C3C C2C H2C . . 120.00 no
C4A C5A H5A . . 119.00 no
C6A C5A H5A . . 120.00 no
C4B C5B H5B . . 120.00 no
C6B C5B H5B . . 120.00 no
C4C C5C H5C . . 120.00 no
C6C C5C H5C . . 120.00 no
C1A C6A H6A . . 120.00 no
C5A C6A H6A . . 120.00 no
C1B C6B H6B . . 120.00 no
C5B C6B H6B . . 120.00 no
C1C C6C H6C . . 120.00 no
C5C C6C H6C . . 120.00 no
S1 C11 H111 . . 109.00 no
S1 C11 H112 . . 109.00 no
S1 C11 H113 . . 109.00 no
H111 C11 H112 . . 109.00 no
H111 C11 H113 . . 110.00 no
H112 C11 H113 . . 110.00 no
S1 C12 H121 . . 109.00 no
S1 C12 H122 . . 109.00 no
S1 C12 H123 . . 109.00 no
H121 C12 H122 . . 110.00 no
H121 C12 H123 . . 109.00 no
H122 C12 H123 . . 109.00 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
Er1 O11 . 2.306(7) yes
Er1 O11C . 2.312(8) yes
Er1 O12A . 2.317(7) yes
Er1 O12B . 2.239(6) yes
Er1 O12C 2_566 2.287(6) yes
Er1 O11A 2_666 2.300(6) yes
Er1 O11B 2_666 2.348(6) yes
Cl4A C4A . 1.729(13) no
Cl4B C4B . 1.714(11) no
Cl4C C4C . 1.730(11) no
S1 O11 . 1.514(8) no
S1 C11 . 1.785(10) no
S1 C12 . 1.772(11) no
O11A C11A . 1.274(11) no
O11B C11B . 1.255(10) no
O11C C11C . 1.255(11) no
O12A C11A . 1.250(10) no
O12B C11B . 1.249(10) no
O12C C11C . 1.271(12) no
O31A N3A . 1.206(17) no
O31B N3B . 1.151(16) no
O31C N3C . 1.191(16) no
O32A N3A . 1.229(14) no
O32B N3B . 1.13(2) no
O32C N3C . 1.188(15) no
N3A C3A . 1.480(16) no
N3B C3B . 1.474(14) no
N3C C3C . 1.481(14) no
C1A C2A . 1.380(13) no
C1A C6A . 1.386(14) no
C1A C11A . 1.524(13) no
C1B C2B . 1.369(13) no
C1B C6B . 1.419(14) no
C1B C11B . 1.496(13) no
C1C C2C . 1.398(13) no
C1C C6C . 1.387(14) no
C1C C11C . 1.507(14) no
C2A C3A . 1.386(14) no
C2B C3B . 1.390(15) no
C2C C3C . 1.354(16) no
C3A C4A . 1.361(17) no
C3B C4B . 1.383(15) no
C3C C4C . 1.391(15) no
C4A C5A . 1.396(16) no
C4B C5B . 1.391(15) no
C4C C5C . 1.367(15) no
C5A C6A . 1.368(16) no
C5B C6B . 1.394(15) no
C5C C6C . 1.391(15) no
C2A H2A . 0.9500 no
C2B H2B . 0.9500 no
C2C H2C . 0.9500 no
C5A H5A . 0.9500 no
C5B H5B . 0.9500 no
C5C H5C . 0.9500 no
C6A H6A . 0.9500 no
C6B H6B . 0.9500 no
C6C H6C . 0.9500 no
C11 H111 . 0.9800 no
C11 H112 . 0.9800 no
C11 H113 . 0.9800 no
C12 H121 . 0.9800 no
C12 H122 . 0.9800 no
C12 H123 . 0.9800 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
C2A H2A S1 . 0.95 2.86 3.743(10) 155 yes
C2B H2B O11 . 0.95 2.56 3.298(13) 135 yes
C11 H111 Cl4A 2_665 0.98 2.79 3.486(11) 129 yes
C12 H123 O32A 2_565 0.98 2.44 3.376(15) 158 yes
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_site_symmetry_1
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
O11C Er1 O11 S1 . . . 123.8(6) no
O12A Er1 O11 S1 . . . -67.4(6) no
O12B Er1 O11 S1 . . . -149.5(6) no
O12C Er1 O11 S1 2_566 . . 24.6(5) no
O11A Er1 O11 S1 2_666 . . 155.6(4) no
O11B Er1 O11 S1 2_666 . . -11.7(8) no
O11 Er1 O11C C11C . . . -136.0(7) no
O12A Er1 O11C C11C . . . -155.2(6) no
O12B Er1 O11C C11C . . . 142.1(6) no
O12C Er1 O11C C11C 2_566 . . -61.2(6) no
O11A Er1 O11C C11C 2_666 . . 64.2(6) no
O11B Er1 O11C C11C 2_666 . . 10.6(7) no
O11 Er1 O12A C11A . . . -102.6(8) no
O11C Er1 O12A C11A . . . -83.6(8) no
O12B Er1 O12A C11A . . . -19.8(7) no
O12C Er1 O12A C11A 2_566 . . -179.6(8) no
O11A Er1 O12A C11A 2_666 . . 43.0(8) no
O11B Er1 O12A C11A 2_666 . . 107.2(8) no
O11 Er1 O12C C11C . 2_566 2_566 -162.8(8) no
O11C Er1 O12C C11C . 2_566 2_566 126.4(8) no
O12A Er1 O12C C11C . 2_566 2_566 -88.1(8) no
O12B Er1 O12C C11C . 2_566 2_566 -147.7(7) no
O11 Er1 O11A C11A . 2_666 2_666 85.7(10) no
O11C Er1 O11A C11A . 2_666 2_666 117.2(10) no
O12A Er1 O11A C11A . 2_666 2_666 -34.5(11) no
O12B Er1 O11A C11A . 2_666 2_666 29.6(9) no
O11 Er1 O11B C11B . 2_666 2_666 -118.1(6) no
O11C Er1 O11B C11B . 2_666 2_666 123.2(6) no
O12A Er1 O11B C11B . 2_666 2_666 -64.8(6) no
O12B Er1 O11B C11B . 2_666 2_666 8.3(7) no
C11 S1 O11 Er1 . . . 154.8(6) no
C12 S1 O11 Er1 . . . -101.1(6) no
Er1 O11A C11A O12A 2_666 . . -5.6(16) no
Er1 O11A C11A C1A 2_666 . . 175.9(7) no
Er1 O11B C11B O12B 2_666 . . -0.5(11) no
Er1 O11B C11B C1B 2_666 . . 178.3(7) no
Er1 O11C C11C O12C . . . 14.1(11) no
Er1 O11C C11C C1C . . . -164.6(6) no
Er1 O12A C11A O11A . . . -27.7(14) no
Er1 O12A C11A C1A . . . 150.8(6) no
Er1 O12C C11C O11C 2_566 . . 95.6(9) no
Er1 O12C C11C C1C 2_566 . . -85.7(9) no
O32A N3A C3A C2A . . . -150.4(12) no
O31A N3A C3A C4A . . . -154.6(14) no
O32A N3A C3A C4A . . . 27.9(18) no
O31A N3A C3A C2A . . . 27.2(17) no
O32B N3B C3B C4B . . . -5(2) no
O31B N3B C3B C2B . . . -0.8(19) no
O31B N3B C3B C4B . . . -179.9(14) no
O32B N3B C3B C2B . . . 174.1(16) no
O32C N3C C3C C4C . . . -62.2(16) no
O31C N3C C3C C4C . . . 119.4(14) no
O32C N3C C3C C2C . . . 120.3(13) no
O31C N3C C3C C2C . . . -58.0(16) no
C6A C1A C11A O11A . . . -20.4(13) no
C2A C1A C11A O11A . . . 158.7(9) no
C2A C1A C11A O12A . . . -20.0(13) no
C2A C1A C6A C5A . . . -0.8(16) no
C11A C1A C6A C5A . . . 178.3(10) no
C11A C1A C2A C3A . . . -175.0(9) no
C6A C1A C2A C3A . . . 4.1(15) no
C6A C1A C11A O12A . . . 160.9(9) no
C2B C1B C11B O12B . . . -4.0(14) no
C2B C1B C11B O11B . . . 177.2(9) no
C6B C1B C11B O11B . . . -4.2(14) no
C11B C1B C6B C5B . . . -177.4(9) no
C2B C1B C6B C5B . . . 1.2(15) no
C6B C1B C2B C3B . . . 0.5(16) no
C11B C1B C2B C3B . . . 179.1(10) no
C6B C1B C11B O12B . . . 174.7(9) no
C6C C1C C11C O11C . . . -18.6(13) no
C2C C1C C11C O11C . . . 160.3(8) no
C2C C1C C11C O12C . . . -18.5(12) no
C11C C1C C2C C3C . . . -179.3(9) no
C6C C1C C11C O12C . . . 162.7(9) no
C2C C1C C6C C5C . . . 1.5(14) no
C6C C1C C2C C3C . . . -0.5(14) no
C11C C1C C6C C5C . . . -179.6(9) no
C1A C2A C3A C4A . . . -5.3(17) no
C1A C2A C3A N3A . . . 173.0(10) no
C1B C2B C3B C4B . . . -3.0(17) no
C1B C2B C3B N3B . . . 177.8(10) no
C1C C2C C3C N3C . . . 177.0(9) no
C1C C2C C3C C4C . . . -0.4(15) no
C2A C3A C4A Cl4A . . . -174.7(9) no
C2A C3A C4A C5A . . . 2.9(18) no
N3A C3A C4A C5A . . . -175.2(11) no
N3A C3A C4A Cl4A . . . 7.2(18) no
N3B C3B C4B C5B . . . -177.1(11) no
C2B C3B C4B Cl4B . . . -178.6(9) no
C2B C3B C4B C5B . . . 3.8(17) no
N3B C3B C4B Cl4B . . . 0.6(17) no
N3C C3C C4C Cl4C . . . 1.6(14) no
N3C C3C C4C C5C . . . -177.1(10) no
C2C C3C C4C Cl4C . . . 178.9(8) no
C2C C3C C4C C5C . . . 0.2(15) no
Cl4A C4A C5A C6A . . . 178.2(10) no
C3A C4A C5A C6A . . . 0.5(19) no
Cl4B C4B C5B C6B . . . -179.9(9) no
C3B C4B C5B C6B . . . -2.0(17) no
Cl4C C4C C5C C6C . . . -177.9(8) no
C3C C4C C5C C6C . . . 0.9(16) no
C4A C5A C6A C1A . . . -1.5(18) no
C4B C5B C6B C1B . . . -0.5(16) no
C4C C5C C6C C1C . . . -1.7(16) no

_cod_database_fobs_code 2241277
