#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:36:34 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179853 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/49/7014941.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_7014941
loop_
_publ_author_name
'Chen, Zhen-Feng'
'Song, Xiao-Yan'
'Peng, Yan'
'Hong, Xue'
'Liu, Yan-Cheng'
'Liang, Hong'
_publ_section_title
;
 High cytotoxicity of dihalo-substituted 8-quinolinolato-lanthanides.
;
_journal_issue                   8
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1684
_journal_page_last               1692
_journal_paper_doi               10.1039/c0dt01310b
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety
'C27 H16 Cl6 Er N3 O5, C2 H6 O, 1/3(C2 H6 O), 1/3(H2 O)'
_chemical_formula_sum            'C29.67 H24.67 Cl6 Er N3 O6.67'
_chemical_formula_weight         909.82
_chemical_name_systematic
;
?
;
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_Int_Tables_number      148
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            18
_cell_length_a                   21.7263(14)
_cell_length_b                   21.7263(14)
_cell_length_c                   37.099(2)
_cell_measurement_reflns_used    9051
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     15165.8(16)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_detector_area_resol_mean 14.63
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0385
_diffrn_reflns_av_sigmaI/netI    0.0641
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            12475
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         3.07
_exptl_absorpt_coefficient_mu    3.015
_exptl_absorpt_correction_T_max  0.502
_exptl_absorpt_correction_T_min  0.333
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.793
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             8046
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.796
_refine_diff_density_min         -1.036
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     428
_refine_ls_number_reflns         6233
_refine_ls_number_restraints     11
_refine_ls_restrained_S_all      1.106
_refine_ls_R_factor_all          0.0715
_refine_ls_R_factor_gt           0.0534
_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)+(0.0565P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1217
_refine_ls_wR_factor_ref         0.1322
_reflns_number_gt                5016
_reflns_number_total             6233
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0DT01310B.TXT
_cod_data_source_block           Er
_cod_original_cell_volume        15165.9(17)
_cod_original_sg_symbol_H-M      'R -3:H'
_cod_database_code               7014941
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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
Er1 Er 0.462450(18) 0.488647(17) 0.428169(7) 0.04292(14) Uani 1 1 d . . .
Cl1 Cl 0.30574(13) 0.40357(13) 0.54781(5) 0.0727(6) Uani 1 1 d . . .
Cl2 Cl 0.20119(18) 0.13760(14) 0.50008(9) 0.1095(10) Uani 1 1 d . . .
Cl3 Cl 0.53056(13) 0.70632(11) 0.51518(5) 0.0647(6) Uani 1 1 d . . .
Cl4 Cl 0.68667(15) 0.87808(12) 0.40736(8) 0.0882(8) Uani 1 1 d . . .
Cl5 Cl 0.39282(11) 0.44792(12) 0.28857(4) 0.0622(5) Uani 1 1 d . . .
Cl6 Cl 0.21506(14) 0.54504(15) 0.31827(7) 0.0839(7) Uani 1 1 d . . .
O1 O 0.3889(3) 0.4447(3) 0.47833(11) 0.0481(12) Uani 1 1 d . . .
O2 O 0.5037(3) 0.5879(3) 0.46345(11) 0.0489(12) Uani 1 1 d . . .
O3 O 0.4246(3) 0.4668(3) 0.36832(11) 0.0468(12) Uani 1 1 d . . .
O4 O 0.5317(3) 0.4662(3) 0.46935(11) 0.0500(12) Uani 1 1 d D . .
H4A H 0.555(4) 0.500(3) 0.4830(17) 0.060 Uiso 1 1 d D . .
H4B H 0.520(4) 0.436(3) 0.4852(15) 0.060 Uiso 1 1 d D . .
O5 O 0.5401(4) 0.4592(4) 0.39859(12) 0.0658(16) Uani 1 1 d D . .
H5A H 0.538(5) 0.456(5) 0.3766(4) 0.079 Uiso 1 1 d D . .
H5B H 0.546(5) 0.435(4) 0.4139(17) 0.079 Uiso 1 1 d D . .
N1 N 0.3835(3) 0.3569(3) 0.42753(14) 0.0521(16) Uani 1 1 d . . .
N2 N 0.5470(3) 0.6045(3) 0.39582(14) 0.0473(14) Uani 1 1 d . . .
N3 N 0.3685(3) 0.5173(3) 0.41619(13) 0.0468(14) Uani 1 1 d . . .
C1 C 0.3449(4) 0.3761(4) 0.48342(16) 0.0429(16) Uani 1 1 d . . .
C2 C 0.3028(4) 0.3475(4) 0.51332(18) 0.0523(18) Uani 1 1 d . . .
C3 C 0.2593(4) 0.2748(5) 0.5186(2) 0.061(2) Uani 1 1 d . . .
H3 H 0.2332 0.2578 0.5401 0.074 Uiso 1 1 calc R . .
C4 C 0.2546(5) 0.2289(4) 0.4932(2) 0.068(2) Uani 1 1 d . . .
C5 C 0.2964(5) 0.2541(4) 0.4611(2) 0.059(2) Uani 1 1 d . . .
C6 C 0.2947(5) 0.2096(5) 0.4331(2) 0.072(3) Uani 1 1 d . . .
H6 H 0.2645 0.1601 0.4346 0.086 Uiso 1 1 calc R . .
C7 C 0.3374(5) 0.2392(5) 0.4037(2) 0.075(3) Uani 1 1 d . . .
H7 H 0.3373 0.2105 0.3847 0.090 Uiso 1 1 calc R . .
C8 C 0.3819(5) 0.3142(5) 0.4026(2) 0.071(2) Uani 1 1 d . . .
H8 H 0.4121 0.3342 0.3826 0.086 Uiso 1 1 calc R . .
C9 C 0.3413(4) 0.3267(4) 0.45680(17) 0.0451(17) Uani 1 1 d . . .
C10 C 0.5442(4) 0.6536(4) 0.45210(18) 0.0483(17) Uani 1 1 d . . .
C11 C 0.5654(4) 0.7153(4) 0.47219(18) 0.0516(18) Uani 1 1 d . . .
C12 C 0.6091(4) 0.7832(4) 0.4588(2) 0.0563(19) Uani 1 1 d . . .
H12 H 0.6221 0.8230 0.4736 0.068 Uiso 1 1 calc R . .
C13 C 0.6333(4) 0.7921(4) 0.4242(2) 0.060(2) Uani 1 1 d . . .
C14 C 0.6140(4) 0.7331(4) 0.40136(19) 0.0529(18) Uani 1 1 d . . .
C15 C 0.6339(5) 0.7372(5) 0.3645(2) 0.065(2) Uani 1 1 d . . .
H15 H 0.6622 0.7817 0.3536 0.079 Uiso 1 1 calc R . .
C16 C 0.6126(5) 0.6781(5) 0.3456(2) 0.067(2) Uani 1 1 d . . .
H16 H 0.6270 0.6807 0.3214 0.081 Uiso 1 1 calc R . .
C17 C 0.5689(5) 0.6124(5) 0.36148(19) 0.063(2) Uani 1 1 d . . .
H17 H 0.5538 0.5713 0.3474 0.075 Uiso 1 1 calc R . .
C18 C 0.5707(4) 0.6655(4) 0.41553(18) 0.0466(17) Uani 1 1 d . . .
C19 C 0.3776(4) 0.4830(4) 0.35652(16) 0.0413(15) Uani 1 1 d . . .
C20 C 0.3560(4) 0.4775(4) 0.32074(18) 0.0488(17) Uani 1 1 d . . .
C21 C 0.3059(4) 0.4961(4) 0.3094(2) 0.057(2) Uani 1 1 d . . .
H21 H 0.2930 0.4914 0.2850 0.068 Uiso 1 1 calc R . .
C22 C 0.2757(4) 0.5205(4) 0.3329(2) 0.060(2) Uani 1 1 d . . .
C23 C 0.2949(4) 0.5279(4) 0.37091(19) 0.0528(18) Uani 1 1 d . . .
C24 C 0.2672(4) 0.5535(4) 0.3976(2) 0.060(2) Uani 1 1 d . . .
H24 H 0.2333 0.5666 0.3915 0.073 Uiso 1 1 calc R . .
C25 C 0.2895(4) 0.5589(4) 0.4318(2) 0.058(2) Uani 1 1 d . . .
H25 H 0.2709 0.5751 0.4500 0.069 Uiso 1 1 calc R . .
C26 C 0.3403(4) 0.5403(4) 0.43984(19) 0.056(2) Uani 1 1 d . . .
H26 H 0.3555 0.5446 0.4639 0.067 Uiso 1 1 calc R . .
C27 C 0.3448(4) 0.5094(4) 0.38110(17) 0.0432(16) Uani 1 1 d . . .
O6 O 0.5163(4) 0.4333(4) 0.32984(19) 0.097(2) Uiso 1 1 d D . .
O7 O 0.3823(19) 0.7861(17) 0.5710(8) 0.063(6) Uiso 0.17 1 d PD . .
O7' O 0.4202(17) 0.7970(15) 0.5564(9) 0.063(6) Uiso 0.17 1 d PD . .
O8 O 0.358(3) 0.626(3) 0.2338(13) 0.107(11) Uiso 0.17 1 d P . .
O8' O 0.310(4) 0.628(2) 0.2323(12) 0.107(11) Uiso 0.17 1 d P . .
C28 C 0.512(2) 0.3850(18) 0.3013(9) 0.167(7) Uiso 0.50 1 d PD A 1
C28' C 0.4968(19) 0.3665(14) 0.3130(10) 0.167(7) Uiso 0.50 1 d PD A 2
C29 C 0.578(2) 0.400(2) 0.2804(10) 0.167(7) Uiso 0.50 1 d PD A 1
C29' C 0.5739(19) 0.386(2) 0.3032(10) 0.167(7) Uiso 0.50 1 d PD A 2
C30 C 0.377(3) 0.7235(15) 0.5539(11) 0.184(12) Uiso 0.33 1 d PD . .
C31 C 0.3333 0.6667 0.5280(9) 0.184(12) Uiso 1 3 d SD . .
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'
Er Er -0.2586 4.9576 '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'
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 Er1 O1 78.10(16) . . ?
O2 Er1 O3 131.95(16) . . ?
O1 Er1 O3 125.32(17) . . ?
O2 Er1 O5 121.8(2) . . ?
O1 Er1 O5 134.50(19) . . ?
O3 Er1 O5 74.26(17) . . ?
O2 Er1 O4 80.47(17) . . ?
O1 Er1 O4 77.04(17) . . ?
O3 Er1 O4 140.42(16) . . ?
O5 Er1 O4 68.16(17) . . ?
O2 Er1 N3 81.26(18) . . ?
O1 Er1 N3 76.14(17) . . ?
O3 Er1 N3 68.02(17) . . ?
O5 Er1 N3 141.69(17) . . ?
O4 Er1 N3 150.09(17) . . ?
O2 Er1 N1 143.83(17) . . ?
O1 Er1 N1 66.39(17) . . ?
O3 Er1 N1 77.72(17) . . ?
O5 Er1 N1 81.9(2) . . ?
O4 Er1 N1 85.01(19) . . ?
N3 Er1 N1 96.2(2) . . ?
O2 Er1 N2 65.80(17) . . ?
O1 Er1 N2 142.04(17) . . ?
O3 Er1 N2 76.12(17) . . ?
O5 Er1 N2 77.8(2) . . ?
O4 Er1 N2 106.80(19) . . ?
N3 Er1 N2 86.80(19) . . ?
N1 Er1 N2 150.36(17) . . ?
C1 O1 Er1 122.6(4) . . ?
C10 O2 Er1 125.0(4) . . ?
C19 O3 Er1 120.4(4) . . ?
Er1 O4 H4A 114(6) . . ?
Er1 O4 H4B 130(6) . . ?
H4A O4 H4B 94(7) . . ?
Er1 O5 H5A 117(7) . . ?
Er1 O5 H5B 102(6) . . ?
H5A O5 H5B 132(9) . . ?
C8 N1 C9 117.1(7) . . ?
C8 N1 Er1 125.7(6) . . ?
C9 N1 Er1 117.1(4) . . ?
C17 N2 C18 116.6(6) . . ?
C17 N2 Er1 127.3(5) . . ?
C18 N2 Er1 116.1(4) . . ?
C26 N3 C27 117.6(6) . . ?
C26 N3 Er1 125.8(5) . . ?
C27 N3 Er1 116.5(4) . . ?
O1 C1 C2 124.7(6) . . ?
O1 C1 C9 119.0(6) . . ?
C2 C1 C9 116.3(7) . . ?
C1 C2 C3 123.3(7) . . ?
C1 C2 Cl1 119.4(6) . . ?
C3 C2 Cl1 117.2(6) . . ?
C4 C3 C2 120.1(7) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C3 C4 C5 120.2(8) . . ?
C3 C4 Cl2 120.2(7) . . ?
C5 C4 Cl2 119.4(7) . . ?
C9 C5 C6 117.3(7) . . ?
C9 C5 C4 118.8(7) . . ?
C6 C5 C4 123.9(8) . . ?
C7 C6 C5 119.2(8) . . ?
C7 C6 H6 120.4 . . ?
C5 C6 H6 120.4 . . ?
C6 C7 C8 118.5(8) . . ?
C6 C7 H7 120.8 . . ?
C8 C7 H7 120.8 . . ?
N1 C8 C7 123.9(8) . . ?
N1 C8 H8 118.1 . . ?
C7 C8 H8 118.1 . . ?
N1 C9 C5 124.1(7) . . ?
N1 C9 C1 114.8(6) . . ?
C5 C9 C1 121.1(7) . . ?
O2 C10 C11 126.3(6) . . ?
O2 C10 C18 119.0(6) . . ?
C11 C10 C18 114.8(7) . . ?
C12 C11 C10 123.6(7) . . ?
C12 C11 Cl3 118.5(6) . . ?
C10 C11 Cl3 117.8(6) . . ?
C13 C12 C11 119.9(7) . . ?
C13 C12 H12 120.1 . . ?
C11 C12 H12 120.1 . . ?
C12 C13 C14 121.0(7) . . ?
C12 C13 Cl4 119.4(6) . . ?
C14 C13 Cl4 119.6(7) . . ?
C18 C14 C13 118.0(7) . . ?
C18 C14 C15 116.9(7) . . ?
C13 C14 C15 125.1(7) . . ?
C16 C15 C14 120.0(8) . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C15 C16 C17 119.8(7) . . ?
C15 C16 H16 120.1 . . ?
C17 C16 H16 120.1 . . ?
N2 C17 C16 123.4(8) . . ?
N2 C17 H17 118.3 . . ?
C16 C17 H17 118.3 . . ?
N2 C18 C14 123.2(6) . . ?
N2 C18 C10 113.9(6) . . ?
C14 C18 C10 122.8(7) . . ?
O3 C19 C20 124.8(6) . . ?
O3 C19 C27 120.2(6) . . ?
C20 C19 C27 115.0(6) . . ?
C19 C20 C21 122.6(7) . . ?
C19 C20 Cl5 119.3(6) . . ?
C21 C20 Cl5 118.1(5) . . ?
C22 C21 C20 121.3(7) . . ?
C22 C21 H21 119.4 . . ?
C20 C21 H21 119.4 . . ?
C21 C22 C23 120.1(7) . . ?
C21 C22 Cl6 120.7(6) . . ?
C23 C22 Cl6 119.2(6) . . ?
C27 C23 C24 118.2(7) . . ?
C27 C23 C22 117.0(7) . . ?
C24 C23 C22 124.8(8) . . ?
C25 C24 C23 119.6(8) . . ?
C25 C24 H24 120.2 . . ?
C23 C24 H24 120.2 . . ?
C24 C25 C26 118.9(7) . . ?
C24 C25 H25 120.6 . . ?
C26 C25 H25 120.6 . . ?
N3 C26 C25 124.3(7) . . ?
N3 C26 H26 117.8 . . ?
C25 C26 H26 117.8 . . ?
N3 C27 C23 121.4(6) . . ?
N3 C27 C19 114.7(6) . . ?
C23 C27 C19 123.9(6) . . ?
O7' O7 C30 68.1(17) . . ?
O7 O7' C30 74.5(19) . . ?
O8' O8 O8' 73(6) . 2_665 ?
O8 O8' O8 166(7) . 3_565 ?
O8 O8' O8' 54(5) . 2_665 ?
O8 O8' O8' 113(5) 3_565 2_665 ?
O8 O8' O8' 114(5) . 3_565 ?
O8 O8' O8' 53(5) 3_565 3_565 ?
O8' O8' O8' 60.000(11) 2_665 3_565 ?
O6 C28 C29 120(3) . . ?
O6 C28' C29' 96(2) . . ?
O7' C30 C31 142(4) . . ?
O7 C30 C31 142(4) . . ?
O7' C30 C30 139(5) . 2_665 ?
O7 C30 C30 106(5) . 2_665 ?
C31 C30 C30 49.0(14) . 2_665 ?
O7' C30 C30 160(5) . 3_565 ?
O7 C30 C30 152(3) . 3_565 ?
C31 C30 C30 49.0(14) . 3_565 ?
C30 C30 C30 60.000(6) 2_665 3_565 ?
C30 C31 C30 82(3) 2_665 . ?
C30 C31 C30 82(3) 2_665 3_565 ?
C30 C31 C30 82(3) . 3_565 ?
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
Er1 O2 2.288(4) . ?
Er1 O1 2.325(4) . ?
Er1 O3 2.333(4) . ?
Er1 O5 2.354(6) . ?
Er1 O4 2.360(5) . ?
Er1 N3 2.453(6) . ?
Er1 N1 2.496(6) . ?
Er1 N2 2.555(6) . ?
Cl1 C2 1.746(8) . ?
Cl2 C4 1.745(9) . ?
Cl3 C11 1.734(7) . ?
Cl4 C13 1.748(8) . ?
Cl5 C20 1.730(7) . ?
Cl6 C22 1.738(8) . ?
O1 C1 1.321(8) . ?
O2 C10 1.317(8) . ?
O3 C19 1.309(8) . ?
O4 H4A 0.83(6) . ?
O4 H4B 0.82(6) . ?
O5 H5A 0.817(10) . ?
O5 H5B 0.83(9) . ?
N1 C8 1.298(10) . ?
N1 C9 1.359(9) . ?
N2 C17 1.340(9) . ?
N2 C18 1.368(9) . ?
N3 C26 1.306(9) . ?
N3 C27 1.379(8) . ?
C1 C2 1.374(9) . ?
C1 C9 1.431(10) . ?
C2 C3 1.390(11) . ?
C3 C4 1.339(12) . ?
C3 H3 0.9400 . ?
C4 C5 1.430(11) . ?
C5 C9 1.389(10) . ?
C5 C6 1.408(11) . ?
C6 C7 1.365(12) . ?
C6 H6 0.9400 . ?
C7 C8 1.421(12) . ?
C7 H7 0.9400 . ?
C8 H8 0.9400 . ?
C10 C11 1.396(10) . ?
C10 C18 1.446(9) . ?
C11 C12 1.385(11) . ?
C12 C13 1.367(12) . ?
C12 H12 0.9400 . ?
C13 C14 1.414(11) . ?
C14 C18 1.391(10) . ?
C14 C15 1.423(10) . ?
C15 C16 1.328(12) . ?
C15 H15 0.9400 . ?
C16 C17 1.390(11) . ?
C16 H16 0.9400 . ?
C17 H17 0.9400 . ?
C19 C20 1.394(9) . ?
C19 C27 1.442(9) . ?
C20 C21 1.401(10) . ?
C21 C22 1.349(11) . ?
C21 H21 0.9400 . ?
C22 C23 1.454(10) . ?
C23 C27 1.385(10) . ?
C23 C24 1.409(10) . ?
C24 C25 1.342(10) . ?
C24 H24 0.9400 . ?
C25 C26 1.384(11) . ?
C25 H25 0.9400 . ?
C26 H26 0.9400 . ?
O6 C28' 1.437(18) . ?
O6 C28 1.457(18) . ?
O7 O7' 0.91(4) . ?
O7 C30 1.447(19) . ?
O7' C30 1.393(19) . ?
O8 O8' 1.07(7) . ?
O8 O8' 1.09(7) 2_665 ?
O8' O8 1.09(7) 3_565 ?
O8' O8' 1.28(7) 2_665 ?
O8' O8' 1.28(7) 3_565 ?
C28 C29 1.533(19) . ?
C28' C29' 1.553(19) . ?
C30 C31 1.473(18) . ?
C30 C30 1.93(6) 2_665 ?
C30 C30 1.93(6) 3_565 ?
C31 C30 1.473(18) 2_665 ?
C31 C30 1.473(18) 3_565 ?
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
O2 Er1 O1 C1 -170.8(5) . . . . ?
O3 Er1 O1 C1 55.8(5) . . . . ?
O5 Er1 O1 C1 -47.5(6) . . . . ?
O4 Er1 O1 C1 -88.0(5) . . . . ?
N3 Er1 O1 C1 105.4(5) . . . . ?
N1 Er1 O1 C1 2.2(5) . . . . ?
N2 Er1 O1 C1 171.2(4) . . . . ?
O1 Er1 O2 C10 -163.6(6) . . . . ?
O3 Er1 O2 C10 -36.3(6) . . . . ?
O5 Er1 O2 C10 61.0(6) . . . . ?
O4 Er1 O2 C10 117.8(6) . . . . ?
N3 Er1 O2 C10 -86.0(5) . . . . ?
N1 Er1 O2 C10 -174.5(5) . . . . ?
N2 Er1 O2 C10 4.4(5) . . . . ?
O2 Er1 O3 C19 -50.3(6) . . . . ?
O1 Er1 O3 C19 57.0(5) . . . . ?
O5 Er1 O3 C19 -169.2(5) . . . . ?
O4 Er1 O3 C19 172.2(4) . . . . ?
N3 Er1 O3 C19 4.0(5) . . . . ?
N1 Er1 O3 C19 105.9(5) . . . . ?
N2 Er1 O3 C19 -88.1(5) . . . . ?
O2 Er1 N1 C8 -167.5(6) . . . . ?
O1 Er1 N1 C8 -179.2(8) . . . . ?
O3 Er1 N1 C8 43.0(7) . . . . ?
O5 Er1 N1 C8 -32.6(7) . . . . ?
O4 Er1 N1 C8 -101.2(7) . . . . ?
N3 Er1 N1 C8 108.9(7) . . . . ?
N2 Er1 N1 C8 14.5(9) . . . . ?
O2 Er1 N1 C9 8.6(7) . . . . ?
O1 Er1 N1 C9 -3.1(5) . . . . ?
O3 Er1 N1 C9 -140.9(5) . . . . ?
O5 Er1 N1 C9 143.5(5) . . . . ?
O4 Er1 N1 C9 74.9(5) . . . . ?
N3 Er1 N1 C9 -75.1(5) . . . . ?
N2 Er1 N1 C9 -169.4(4) . . . . ?
O2 Er1 N2 C17 179.7(7) . . . . ?
O1 Er1 N2 C17 -160.9(6) . . . . ?
O3 Er1 N2 C17 -30.3(6) . . . . ?
O5 Er1 N2 C17 46.3(6) . . . . ?
O4 Er1 N2 C17 108.7(6) . . . . ?
N3 Er1 N2 C17 -98.4(7) . . . . ?
N1 Er1 N2 C17 -1.6(9) . . . . ?
O2 Er1 N2 C18 -2.5(5) . . . . ?
O1 Er1 N2 C18 16.8(7) . . . . ?
O3 Er1 N2 C18 147.5(5) . . . . ?
O5 Er1 N2 C18 -136.0(5) . . . . ?
O4 Er1 N2 C18 -73.6(5) . . . . ?
N3 Er1 N2 C18 79.3(5) . . . . ?
N1 Er1 N2 C18 176.2(5) . . . . ?
O2 Er1 N3 C26 -39.4(6) . . . . ?
O1 Er1 N3 C26 40.4(6) . . . . ?
O3 Er1 N3 C26 178.3(7) . . . . ?
O5 Er1 N3 C26 -171.1(6) . . . . ?
O4 Er1 N3 C26 13.5(9) . . . . ?
N1 Er1 N3 C26 104.2(6) . . . . ?
N2 Er1 N3 C26 -105.4(6) . . . . ?
O2 Er1 N3 C27 139.3(5) . . . . ?
O1 Er1 N3 C27 -140.9(5) . . . . ?
O3 Er1 N3 C27 -3.0(5) . . . . ?
O5 Er1 N3 C27 7.6(7) . . . . ?
O4 Er1 N3 C27 -167.8(4) . . . . ?
N1 Er1 N3 C27 -77.1(5) . . . . ?
N2 Er1 N3 C27 73.3(5) . . . . ?
Er1 O1 C1 C2 177.0(5) . . . . ?
Er1 O1 C1 C9 -1.2(8) . . . . ?
O1 C1 C2 C3 -177.1(7) . . . . ?
C9 C1 C2 C3 1.1(11) . . . . ?
O1 C1 C2 Cl1 -0.1(10) . . . . ?
C9 C1 C2 Cl1 178.1(5) . . . . ?
C1 C2 C3 C4 -3.0(13) . . . . ?
Cl1 C2 C3 C4 179.9(7) . . . . ?
C2 C3 C4 C5 2.5(13) . . . . ?
C2 C3 C4 Cl2 179.0(6) . . . . ?
C3 C4 C5 C9 -0.3(13) . . . . ?
Cl2 C4 C5 C9 -176.8(6) . . . . ?
C3 C4 C5 C6 -180.0(9) . . . . ?
Cl2 C4 C5 C6 3.4(13) . . . . ?
C9 C5 C6 C7 1.0(13) . . . . ?
C4 C5 C6 C7 -179.2(9) . . . . ?
C5 C6 C7 C8 -0.2(15) . . . . ?
C9 N1 C8 C7 2.2(13) . . . . ?
Er1 N1 C8 C7 178.3(7) . . . . ?
C6 C7 C8 N1 -1.6(15) . . . . ?
C8 N1 C9 C5 -1.3(11) . . . . ?
Er1 N1 C9 C5 -177.7(6) . . . . ?
C8 N1 C9 C1 -179.9(7) . . . . ?
Er1 N1 C9 C1 3.7(8) . . . . ?
C6 C5 C9 N1 -0.3(12) . . . . ?
C4 C5 C9 N1 179.9(7) . . . . ?
C6 C5 C9 C1 178.2(7) . . . . ?
C4 C5 C9 C1 -1.6(11) . . . . ?
O1 C1 C9 N1 -1.8(9) . . . . ?
C2 C1 C9 N1 179.8(6) . . . . ?
O1 C1 C9 C5 179.5(6) . . . . ?
C2 C1 C9 C5 1.2(10) . . . . ?
Er1 O2 C10 C11 174.5(6) . . . . ?
Er1 O2 C10 C18 -5.8(9) . . . . ?
O2 C10 C11 C12 178.9(7) . . . . ?
C18 C10 C11 C12 -0.7(11) . . . . ?
O2 C10 C11 Cl3 -5.2(10) . . . . ?
C18 C10 C11 Cl3 175.1(5) . . . . ?
C10 C11 C12 C13 0.5(13) . . . . ?
Cl3 C11 C12 C13 -175.4(6) . . . . ?
C11 C12 C13 C14 0.6(13) . . . . ?
C11 C12 C13 Cl4 178.4(6) . . . . ?
C12 C13 C14 C18 -1.3(12) . . . . ?
Cl4 C13 C14 C18 -179.1(6) . . . . ?
C12 C13 C14 C15 177.2(8) . . . . ?
Cl4 C13 C14 C15 -0.7(12) . . . . ?
C18 C14 C15 C16 -1.5(13) . . . . ?
C13 C14 C15 C16 -179.9(9) . . . . ?
C14 C15 C16 C17 2.1(14) . . . . ?
C18 N2 C17 C16 -0.8(12) . . . . ?
Er1 N2 C17 C16 176.9(6) . . . . ?
C15 C16 C17 N2 -0.9(14) . . . . ?
C17 N2 C18 C14 1.4(11) . . . . ?
Er1 N2 C18 C14 -176.6(6) . . . . ?
C17 N2 C18 C10 178.9(7) . . . . ?
Er1 N2 C18 C10 0.9(8) . . . . ?
C13 C14 C18 N2 178.3(7) . . . . ?
C15 C14 C18 N2 -0.3(11) . . . . ?
C13 C14 C18 C10 1.0(11) . . . . ?
C15 C14 C18 C10 -177.6(7) . . . . ?
O2 C10 C18 N2 2.8(10) . . . . ?
C11 C10 C18 N2 -177.5(6) . . . . ?
O2 C10 C18 C14 -179.7(7) . . . . ?
C11 C10 C18 C14 0.0(11) . . . . ?
Er1 O3 C19 C20 174.4(5) . . . . ?
Er1 O3 C19 C27 -4.7(8) . . . . ?
O3 C19 C20 C21 -179.5(7) . . . . ?
C27 C19 C20 C21 -0.3(10) . . . . ?
O3 C19 C20 Cl5 -0.3(10) . . . . ?
C27 C19 C20 Cl5 178.9(5) . . . . ?
C19 C20 C21 C22 0.1(12) . . . . ?
Cl5 C20 C21 C22 -179.1(7) . . . . ?
C20 C21 C22 C23 -0.1(13) . . . . ?
C20 C21 C22 Cl6 178.6(6) . . . . ?
C21 C22 C23 C27 0.5(12) . . . . ?
Cl6 C22 C23 C27 -178.3(6) . . . . ?
C21 C22 C23 C24 179.3(8) . . . . ?
Cl6 C22 C23 C24 0.6(11) . . . . ?
C27 C23 C24 C25 -0.2(12) . . . . ?
C22 C23 C24 C25 -179.1(8) . . . . ?
C23 C24 C25 C26 1.1(12) . . . . ?
C27 N3 C26 C25 -1.6(12) . . . . ?
Er1 N3 C26 C25 177.1(6) . . . . ?
C24 C25 C26 N3 -0.2(13) . . . . ?
C26 N3 C27 C23 2.4(10) . . . . ?
Er1 N3 C27 C23 -176.3(5) . . . . ?
C26 N3 C27 C19 -179.3(7) . . . . ?
Er1 N3 C27 C19 2.0(8) . . . . ?
C24 C23 C27 N3 -1.6(11) . . . . ?
C22 C23 C27 N3 177.4(7) . . . . ?
C24 C23 C27 C19 -179.7(7) . . . . ?
C22 C23 C27 C19 -0.7(11) . . . . ?
O3 C19 C27 N3 1.6(10) . . . . ?
C20 C19 C27 N3 -177.6(6) . . . . ?
O3 C19 C27 C23 179.9(6) . . . . ?
C20 C19 C27 C23 0.7(10) . . . . ?
O8' O8 O8' O8 -28(35) 2_665 . . 3_565 ?
O8' O8 O8' O8' -4(5) 2_665 . . 3_565 ?
C28' O6 C28 C29 -131(9) . . . . ?
C28 O6 C28' C29' 57(6) . . . . ?
O7 O7' C30 C31 117(7) . . . . ?
O7 O7' C30 C30 35(4) . . . 2_665 ?
O7 O7' C30 C30 -130(7) . . . 3_565 ?
O7' O7 C30 C31 -115(7) . . . . ?
O7' O7 C30 C30 -157(4) . . . 2_665 ?
O7' O7 C30 C30 147(10) . . . 3_565 ?
O7' C30 C31 C30 -121(9) . . . 2_665 ?
O7 C30 C31 C30 -58(8) . . . 2_665 ?
C30 C30 C31 C30 83(2) 3_565 . . 2_665 ?
O7' C30 C31 C30 156(8) . . . 3_565 ?
O7 C30 C31 C30 -141(6) . . . 3_565 ?
C30 C30 C31 C30 -83(2) 2_665 . . 3_565 ?
