#------------------------------------------------------------------------------
#$Date: 2016-03-23 20:58:01 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179433 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/30/4333045.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# 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_4333045
loop_
_publ_author_name
'Du, Zi-Yi'
'Xu, Hai-Bing'
'Mao, Jiang-Gao'
_publ_section_title
;
 Rational Design of 0D, 1D, and 3D Open Frameworks Based on Tetranuclear
 Lanthanide(III) Sulfonate−Phosphonate Clusters
;
_journal_issue                   24
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9780
_journal_page_last               9788
_journal_paper_doi               10.1021/ic0613255
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'C36 H40 Er2 N4 O20 P2 S2'
_chemical_formula_weight         1309.30
_chemical_name_systematic
; 
 ? 
;
_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                112.3560(10)
_cell_angle_beta                 108.382(2)
_cell_angle_gamma                98.416(2)
_cell_formula_units_Z            2
_cell_length_a                   12.174(3)
_cell_length_b                   14.274(4)
_cell_length_c                   15.326(4)
_cell_measurement_temperature    293(2)
_cell_volume                     2227.2(10)
_computing_cell_refinement       'CrystalClear (Rigaku Corp., 2000)'
_computing_data_collection       'CrystalClear (Rigaku Corp., 2000)'
_computing_data_reduction        'CrystalClear (Rigaku Corp., 2000)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 14.6306
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Mercury70 (2x2 bin mode)'
_diffrn_measurement_method       CCD_Profile_fitting
_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  0.0228
_diffrn_reflns_av_sigmaI/netI    0.0390
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            17298
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.38
_diffrn_standards_decay_%        <1.0%
_exptl_absorpt_coefficient_mu    3.992
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.803
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.952
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       brick
_exptl_crystal_F_000             1284
_exptl_crystal_size_max          0.2000
_exptl_crystal_size_mid          0.1500
_exptl_crystal_size_min          0.1000
_refine_diff_density_max         2.587
_refine_diff_density_min         -1.902
_refine_diff_density_rms         0.161
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     601
_refine_ls_number_reflns         10052
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0504
_refine_ls_R_factor_gt           0.0409
_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)+(0.0499P)²+8.3815P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0985
_refine_ls_wR_factor_ref         0.1077
_reflns_number_gt                8503
_reflns_number_total             10052
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0613255sup4.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        2227.2(9)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4333045
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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_group
Er1 Er 0.85485(2) 0.410672(17) 0.483739(16) 0.01799(7) Uani 1 1 d . .
Er2 Er 0.77841(2) 0.30300(2) 0.094120(17) 0.02438(8) Uani 1 1 d . .
P1 P 0.99224(12) 0.67113(10) 0.67944(10) 0.0192(3) Uani 1 1 d . .
P2 P 0.81343(12) 0.51153(11) 0.33518(10) 0.0200(3) Uani 1 1 d . .
S1 S 0.6671(2) 0.88041(18) 0.7754(2) 0.0749(8) Uani 1 1 d D .
S2 S 0.66861(14) 0.80222(13) 0.20272(12) 0.0320(3) Uani 1 1 d . .
N1 N 0.8543(4) 0.2700(4) 0.5430(4) 0.0273(10) Uani 1 1 d . .
N2 N 0.7050(4) 0.3920(4) 0.5601(4) 0.0279(10) Uani 1 1 d . .
N3 N 0.7632(5) 0.4121(4) -0.0038(4) 0.0341(11) Uani 1 1 d . .
N4 N 0.9254(5) 0.3019(4) 0.0093(4) 0.0345(12) Uani 1 1 d . .
C1 C 0.9431(5) 0.7894(4) 0.7112(4) 0.0209(10) Uani 1 1 d . .
C2 C 0.8348(5) 0.7876(4) 0.7243(4) 0.0274(12) Uani 1 1 d . .
H2A H 0.7836 0.7244 0.7117 0.033 Uiso 1 1 calc R .
C3 C 0.8037(5) 0.8818(5) 0.7567(5) 0.0317(13) Uani 1 1 d . .
C4 C 0.8784(6) 0.9766(5) 0.7765(5) 0.0378(14) Uani 1 1 d . .
H4A H 0.8582 1.0392 0.8003 0.045 Uiso 1 1 calc R .
C5 C 0.9839(6) 0.9768(5) 0.7602(5) 0.0374(14) Uani 1 1 d . .
H5A H 1.0337 1.0394 0.7706 0.045 Uiso 1 1 calc R .
C6 C 1.0156(5) 0.8841(5) 0.7286(5) 0.0301(12) Uani 1 1 d . .
H6A H 1.0873 0.8856 0.7189 0.036 Uiso 1 1 calc R .
C7 C 0.7774(5) 0.6348(4) 0.3577(4) 0.0219(10) Uani 1 1 d . .
C8 C 0.7823(5) 0.6986(5) 0.4545(4) 0.0284(12) Uani 1 1 d . .
H8A H 0.8008 0.6761 0.5054 0.034 Uiso 1 1 calc R .
C9 C 0.7599(6) 0.7958(5) 0.4756(4) 0.0367(15) Uani 1 1 d . .
H9A H 0.7660 0.8388 0.5413 0.044 Uiso 1 1 calc R .
C10 C 0.7282(6) 0.8295(5) 0.3996(4) 0.0309(13) Uani 1 1 d . .
H10A H 0.7136 0.8948 0.4137 0.037 Uiso 1 1 calc R .
C11 C 0.7189(5) 0.7634(4) 0.3024(4) 0.0242(11) Uani 1 1 d . .
C12 C 0.7438(5) 0.6676(5) 0.2805(4) 0.0265(11) Uani 1 1 d . .
H12A H 0.7381 0.6252 0.2148 0.032 Uiso 1 1 calc R .
C13 C 0.8435(8) 0.1100(6) 0.6033(6) 0.054(2) Uani 1 1 d . .
H13A H 0.8418 0.0574 0.6250 0.065 Uiso 1 1 calc R .
C14 C 0.7626(7) 0.1683(6) 0.6114(5) 0.0434(17) Uani 1 1 d . .
C15 C 0.6748(8) 0.1562(7) 0.6550(8) 0.062(2) Uani 1 1 d . .
H15A H 0.6718 0.1065 0.6803 0.074 Uiso 1 1 calc R .
C16 C 0.6009(7) 0.2121(7) 0.6599(6) 0.058(2) Uani 1 1 d . .
H16A H 0.5429 0.1980 0.6845 0.070 Uiso 1 1 calc R .
C17 C 0.6044(6) 0.2962(6) 0.6286(5) 0.0406(16) Uani 1 1 d . .
C18 C 0.5314(7) 0.3631(7) 0.6388(6) 0.052(2) Uani 1 1 d . .
H18A H 0.4738 0.3543 0.6653 0.062 Uiso 1 1 calc R .
C19 C 0.5455(6) 0.4425(7) 0.6092(6) 0.0499(19) Uani 1 1 d . .
H19A H 0.4976 0.4878 0.6152 0.060 Uiso 1 1 calc R .
C20 C 0.6335(6) 0.4533(5) 0.5700(5) 0.0380(14) Uani 1 1 d . .
H20A H 0.6422 0.5067 0.5497 0.046 Uiso 1 1 calc R .
C21 C 0.6916(5) 0.3135(5) 0.5891(4) 0.0285(12) Uani 1 1 d . .
C22 C 0.7713(6) 0.2495(5) 0.5800(4) 0.0304(13) Uani 1 1 d . .
C23 C 0.9272(6) 0.2100(5) 0.5339(5) 0.0395(15) Uani 1 1 d . .
H23A H 0.9824 0.2227 0.5063 0.047 Uiso 1 1 calc R .
C24 C 0.9262(7) 0.1286(6) 0.5635(6) 0.0503(19) Uani 1 1 d . .
H24A H 0.9794 0.0885 0.5565 0.060 Uiso 1 1 calc R .
C25 C 0.7332(10) 0.5155(6) -0.1280(6) 0.070(3) Uani 1 1 d . .
H25A H 0.7224 0.5507 -0.1687 0.084 Uiso 1 1 calc R .
C26 C 0.8189(8) 0.4587(6) -0.1256(5) 0.059(2) Uani 1 1 d . .
C27 C 0.8960(10) 0.4522(7) -0.1795(5) 0.072(3) Uani 1 1 d . .
H27A H 0.8925 0.4886 -0.2189 0.086 Uiso 1 1 calc R .
C28 C 0.9738(9) 0.3947(8) -0.1747(6) 0.064(3) Uani 1 1 d . .
H28A H 1.0210 0.3902 -0.2126 0.077 Uiso 1 1 calc R .
C29 C 0.9856(7) 0.3405(6) -0.1129(5) 0.049(2) Uani 1 1 d . .
C30 C 1.0687(8) 0.2825(7) -0.1024(7) 0.065(3) Uani 1 1 d . .
H30A H 1.1162 0.2742 -0.1403 0.077 Uiso 1 1 calc R .
C31 C 1.0792(7) 0.2391(7) -0.0376(6) 0.056(2) Uani 1 1 d . .
H31A H 1.1346 0.2012 -0.0299 0.068 Uiso 1 1 calc R .
C32 C 1.0072(6) 0.2507(6) 0.0181(5) 0.0445(16) Uani 1 1 d . .
H32A H 1.0170 0.2211 0.0636 0.053 Uiso 1 1 calc R .
C33 C 0.9145(6) 0.3471(5) -0.0554(4) 0.0360(14) Uani 1 1 d . .
C34 C 0.8290(6) 0.4073(5) -0.0613(4) 0.0382(15) Uani 1 1 d . .
C35 C 0.6850(7) 0.4682(6) -0.0102(6) 0.0476(17) Uani 1 1 d . .
H35A H 0.6397 0.4733 0.0293 0.057 Uiso 1 1 calc R .
C36 C 0.6674(9) 0.5190(6) -0.0717(6) 0.063(3) Uani 1 1 d . .
H36A H 0.6101 0.5556 -0.0743 0.076 Uiso 1 1 calc R .
O1W O 0.6765(4) 0.2496(3) 0.3586(3) 0.0299(9) Uani 1 1 d . .
O2W O 0.8121(5) 0.1228(4) 0.0457(4) 0.0536(13) Uani 1 1 d . .
O3W O 0.6595(4) 0.1791(4) -0.0855(4) 0.0504(13) Uani 1 1 d . .
O4W O 0.5731(4) 0.3064(5) 0.0510(3) 0.0482(13) Uani 1 1 d . .
O5W O 0.6960(4) 0.2164(4) 0.1707(3) 0.0430(11) Uani 1 1 d . .
O6W O 0.5034(15) 0.0506(15) 0.0698(12) 0.113(7) Uani 0.50 1 d P .
O7W O 0.6804(12) -0.0284(13) 0.0827(13) 0.107(7) Uani 0.50 1 d P .
O8W O 0.6334(14) 0.0565(12) 0.3448(11) 0.060(4) Uiso 0.50 1 d P .
O8W' O 0.6008(14) 0.0544(12) 0.3574(11) 0.062(4) Uiso 0.50 1 d P .
O9W O 0.4949(4) 0.3591(4) 0.2042(4) 0.0479(12) Uani 1 1 d . .
O11 O 1.0854(3) 0.6890(3) 0.6359(3) 0.0231(8) Uani 1 1 d . .
O12 O 0.8811(3) 0.5756(3) 0.6026(3) 0.0224(8) Uani 1 1 d . .
O13 O 1.0483(3) 0.6703(3) 0.7828(3) 0.0249(8) Uani 1 1 d . .
O21 O 0.7284(3) 0.4473(3) 0.3618(3) 0.0260(8) Uani 1 1 d . .
O22 O 0.9422(3) 0.5362(3) 0.4139(3) 0.0250(8) Uani 1 1 d . .
O23 O 0.7948(4) 0.4584(3) 0.2228(3) 0.0262(8) Uani 1 1 d . .
O31 O 0.6358(10) 0.9731(8) 0.7676(9) 0.050(3) Uiso 0.50 1 d PD 1
O32 O 0.7137(15) 0.9192(15) 0.8932(12) 0.095(5) Uiso 0.50 1 d PD 1
O31' O 0.6625(11) 0.9744(9) 0.8276(9) 0.057(3) Uiso 0.50 1 d PD 2
O32' O 0.6841(19) 0.8387(17) 0.8631(15) 0.117(6) Uiso 0.50 1 d PD 2
O33 O 0.5820(5) 0.7830(4) 0.7090(6) 0.0711(19) Uani 1 1 d D .
O41 O 0.7615(7) 0.8930(7) 0.2287(7) 0.111(3) Uani 1 1 d . .
O42 O 0.6413(8) 0.7113(6) 0.1067(4) 0.093(3) Uani 1 1 d . .
O43 O 0.5624(5) 0.8319(6) 0.2072(5) 0.0700(19) Uani 1 1 d . .
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'
P P 0.1023 0.0942 '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'
Er Er -0.2586 4.9576 '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
O11 Er1 O12 146.46(13) 2_766 .
O11 Er1 O22 81.94(13) 2_766 2_766
O12 Er1 O22 78.43(13) . 2_766
O11 Er1 O21 89.14(14) 2_766 .
O12 Er1 O21 87.53(14) . .
O22 Er1 O21 137.93(14) 2_766 .
O11 Er1 N2 140.33(15) 2_766 .
O12 Er1 N2 73.21(15) . .
O22 Er1 N2 118.95(15) 2_766 .
O21 Er1 N2 93.67(15) . .
O11 Er1 O1W 74.06(13) 2_766 .
O12 Er1 O1W 135.02(13) . .
O22 Er1 O1W 142.74(14) 2_766 .
O21 Er1 O1W 70.57(14) . .
N2 Er1 O1W 69.73(15) . .
O11 Er1 N1 87.18(15) 2_766 .
O12 Er1 N1 116.12(15) . .
O22 Er1 N1 81.51(15) 2_766 .
O21 Er1 N1 139.27(14) . .
N2 Er1 N1 65.46(16) . .
O1W Er1 N1 69.42(14) . .
O11 Er1 O22 73.07(13) 2_766 .
O12 Er1 O22 76.83(13) . .
O22 Er1 O22 79.71(13) 2_766 .
O21 Er1 O22 58.43(12) . .
N2 Er1 O22 139.69(14) . .
O1W Er1 O22 118.40(12) . .
N1 Er1 O22 154.37(14) . .
O11 Er1 P2 77.48(10) 2_766 .
O12 Er1 P2 83.84(10) . .
O22 Er1 P2 109.62(10) 2_766 .
O21 Er1 P2 28.74(10) . .
N2 Er1 P2 119.33(12) . .
O1W Er1 P2 92.71(10) . .
N1 Er1 P2 159.24(11) . .
O22 Er1 P2 29.92(8) . .
O11 Er1 Er1 73.27(9) 2_766 2_766
O12 Er1 Er1 73.75(9) . 2_766
O22 Er1 Er1 43.49(10) 2_766 2_766
O21 Er1 Er1 94.57(10) . 2_766
N2 Er1 Er1 145.50(11) . 2_766
O1W Er1 Er1 144.17(9) . 2_766
N1 Er1 Er1 122.82(11) . 2_766
O22 Er1 Er1 36.22(8) . 2_766
P2 Er1 Er1 66.14(3) . 2_766
O13 Er2 O23 78.65(14) 2_766 .
O13 Er2 O5W 83.32(16) 2_766 .
O23 Er2 O5W 87.59(16) . .
O13 Er2 O4W 146.47(15) 2_766 .
O23 Er2 O4W 76.86(16) . .
O5W Er2 O4W 73.14(18) . .
O13 Er2 O3W 137.60(16) 2_766 .
O23 Er2 O3W 143.39(15) . .
O5W Er2 O3W 99.78(18) . .
O4W Er2 O3W 71.30(17) . .
O13 Er2 N4 77.29(15) 2_766 .
O23 Er2 N4 118.68(16) . .
O5W Er2 N4 142.72(19) . .
O4W Er2 N4 135.09(16) . .
O3W Er2 N4 75.30(17) . .
O13 Er2 O2W 74.82(16) 2_766 .
O23 Er2 O2W 146.83(15) . .
O5W Er2 O2W 69.99(19) . .
O4W Er2 O2W 116.96(19) . .
O3W Er2 O2W 67.00(18) . .
N4 Er2 O2W 74.32(18) . .
O13 Er2 N3 121.19(16) 2_766 .
O23 Er2 N3 82.19(15) . .
O5W Er2 N3 150.48(18) . .
O4W Er2 N3 77.58(18) . .
O3W Er2 N3 73.84(18) . .
N4 Er2 N3 64.75(18) . .
O2W Er2 N3 128.87(17) . .
O12 P1 O13 112.7(2) . .
O12 P1 O11 113.3(2) . .
O13 P1 O11 112.6(2) . .
O12 P1 C1 108.1(2) . .
O13 P1 C1 103.6(2) . .
O11 P1 C1 105.7(2) . .
O23 P2 O21 113.7(2) . .
O23 P2 O22 115.4(2) . .
O21 P2 O22 105.5(2) . .
O23 P2 C7 106.5(2) . .
O21 P2 C7 106.7(2) . .
O22 P2 C7 108.7(2) . .
O23 P2 Er1 126.56(16) . .
O21 P2 Er1 46.16(14) . .
O22 P2 Er1 59.91(15) . .
C7 P2 Er1 125.92(18) . .
O31' S1 O33 134.5(6) . .
O31' S1 O31 35.8(6) . .
O33 S1 O31 117.0(6) . .
O31' S1 O32 65.0(8) . .
O33 S1 O32 119.9(8) . .
O31 S1 O32 100.8(8) . .
O31' S1 O32' 98.5(9) . .
O33 S1 O32' 85.3(8) . .
O31 S1 O32' 133.0(9) . .
O32 S1 O32' 37.2(8) . .
O31' S1 C3 113.2(6) . .
O33 S1 C3 109.8(3) . .
O31 S1 C3 106.1(5) . .
O32 S1 C3 101.5(7) . .
O32' S1 C3 103.3(8) . .
O41 S2 O43 109.3(5) . .
O41 S2 O42 115.5(6) . .
O43 S2 O42 111.9(5) . .
O41 S2 C11 106.8(3) . .
O43 S2 C11 105.6(3) . .
O42 S2 C11 107.1(3) . .
C23 N1 C22 118.3(5) . .
C23 N1 Er1 122.6(4) . .
C22 N1 Er1 119.0(4) . .
C20 N2 C21 118.1(5) . .
C20 N2 Er1 122.3(4) . .
C21 N2 Er1 119.5(4) . .
C35 N3 C34 116.6(6) . .
C35 N3 Er2 123.6(5) . .
C34 N3 Er2 119.5(4) . .
C32 N4 C33 117.8(6) . .
C32 N4 Er2 122.3(5) . .
C33 N4 Er2 119.6(4) . .
C6 C1 C2 118.8(5) . .
C6 C1 P1 120.7(4) . .
C2 C1 P1 120.5(4) . .
C1 C2 C3 119.3(5) . .
C4 C3 C2 121.4(6) . .
C4 C3 S1 119.1(5) . .
C2 C3 S1 119.5(5) . .
C3 C4 C5 118.7(6) . .
C6 C5 C4 120.2(6) . .
C1 C6 C5 121.5(6) . .
C8 C7 C12 119.0(5) . .
C8 C7 P2 118.9(4) . .
C12 C7 P2 122.1(4) . .
C9 C8 C7 120.4(5) . .
C8 C9 C10 120.7(5) . .
C11 C10 C9 118.2(5) . .
C12 C11 C10 122.0(5) . .
C12 C11 S2 119.7(4) . .
C10 C11 S2 118.3(4) . .
C11 C12 C7 119.6(5) . .
C24 C13 C14 120.9(6) . .
C13 C14 C22 117.3(7) . .
C13 C14 C15 124.7(7) . .
C22 C14 C15 117.9(7) . .
C16 C15 C14 122.1(7) . .
C15 C16 C17 122.7(7) . .
C18 C17 C21 118.4(7) . .
C18 C17 C16 124.6(7) . .
C21 C17 C16 117.0(7) . .
C19 C18 C17 119.3(6) . .
C18 C19 C20 118.5(7) . .
N2 C20 C19 123.7(7) . .
N2 C21 C17 121.9(6) . .
N2 C21 C22 117.4(5) . .
C17 C21 C22 120.7(6) . .
N1 C22 C14 122.1(6) . .
N1 C22 C21 118.5(5) . .
C14 C22 C21 119.4(6) . .
N1 C23 C24 123.8(7) . .
C13 C24 C23 117.5(7) . .
C36 C25 C26 120.3(7) . .
C25 C26 C34 115.9(8) . .
C25 C26 C27 125.0(8) . .
C34 C26 C27 119.1(9) . .
C28 C27 C26 121.3(8) . .
C27 C28 C29 121.5(8) . .
C33 C29 C30 116.9(7) . .
C33 C29 C28 119.5(9) . .
C30 C29 C28 123.6(8) . .
C31 C30 C29 119.7(7) . .
C30 C31 C32 119.9(8) . .
N4 C32 C31 122.9(8) . .
N4 C33 C29 122.7(7) . .
N4 C33 C34 117.7(6) . .
C29 C33 C34 119.6(7) . .
N3 C34 C26 123.5(7) . .
N3 C34 C33 117.5(6) . .
C26 C34 C33 119.0(7) . .
N3 C35 C36 124.0(8) . .
C25 C36 C35 119.7(9) . .
Er1 O1W O8W 129.2(4) . .
Er2 O4W O9W 117.2(2) . .
Er2 O5W O6W 124.1(4) . .
O7W O6W O7W 132.9(7) 2_655 .
O7W O6W O5W 122.9(9) 2_655 .
O7W O6W O5W 76.0(6) . .
P1 O11 Er1 137.3(2) . 2_766
P1 O12 Er1 133.4(2) . .
P1 O13 Er2 143.9(2) . 2_766
P2 O21 Er1 105.1(2) . .
P2 O22 Er1 169.5(3) . 2_766
P2 O22 Er1 90.18(18) . .
Er1 O22 Er1 100.29(13) 2_766 .
P2 O23 Er2 143.3(2) . .
S1 O31 O3W 134.0(6) . 1_566
S1 O32 O2W 128.0(10) . 1_566
S1 O32 O7W 153.2(10) . 1_566
O2W O32 O7W 60.7(5) 1_566 1_566
S1 O32 O6W 101.8(8) . 2_666
O2W O32 O6W 81.4(6) 1_566 2_666
O7W O32 O6W 52.0(5) 1_566 2_666
S2 O41 O7W 108.8(5) . 1_565
S2 O42 O4W 110.7(4) . 2_665
S2 O43 O3W 141.9(4) . 2_665
S2 O43 O8W 109.1(5) . 1_565
O3W O43 O8W 95.7(4) 2_665 1_565
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Er1 O11 2.253(4) 2_766
Er1 O12 2.262(4) .
Er1 O22 2.289(4) 2_766
Er1 O21 2.302(4) .
Er1 N2 2.492(5) .
Er1 O1W 2.497(4) .
Er1 N1 2.499(5) .
Er1 O22 2.666(4) .
Er1 P2 3.0810(14) .
Er1 Er1 3.8113(9) 2_766
Er2 O13 2.205(4) 2_766
Er2 O23 2.268(4) .
Er2 O5W 2.323(4) .
Er2 O4W 2.388(5) .
Er2 O3W 2.416(5) .
Er2 N4 2.520(5) .
Er2 O2W 2.527(5) .
Er2 N3 2.530(5) .
P1 O12 1.519(4) .
P1 O13 1.520(4) .
P1 O11 1.522(4) .
P1 C1 1.816(5) .
P2 O23 1.517(4) .
P2 O21 1.535(4) .
P2 O22 1.537(4) .
P2 C7 1.808(5) .
S1 O31' 1.295(11) .
S1 O33 1.371(6) .
S1 O31 1.467(11) .
S1 O32 1.545(15) .
S1 O32' 1.635(17) .
S1 C3 1.773(6) .
S2 O41 1.418(7) .
S2 O43 1.432(6) .
S2 O42 1.440(6) .
S2 C11 1.780(5) .
N1 C23 1.324(8) .
N1 C22 1.353(8) .
N2 C20 1.324(8) .
N2 C21 1.361(8) .
N3 C35 1.334(9) .
N3 C34 1.356(9) .
N4 C32 1.323(9) .
N4 C33 1.358(8) .
C1 C6 1.380(8) .
C1 C2 1.394(8) .
C2 C3 1.399(8) .
C3 C4 1.380(9) .
C4 C5 1.383(9) .
C5 C6 1.383(9) .
C7 C8 1.391(8) .
C7 C12 1.399(7) .
C8 C9 1.388(8) .
C9 C10 1.392(8) .
C10 C11 1.384(8) .
C11 C12 1.381(8) .
C13 C24 1.374(12) .
C13 C14 1.384(12) .
C14 C22 1.416(8) .
C14 C15 1.450(11) .
C15 C16 1.288(13) .
C16 C17 1.453(11) .
C17 C18 1.396(11) .
C17 C21 1.413(8) .
C18 C19 1.378(12) .
C19 C20 1.401(10) .
C21 C22 1.429(9) .
C23 C24 1.399(9) .
C25 C36 1.343(14) .
C25 C26 1.412(14) .
C26 C34 1.422(9) .
C26 C27 1.425(13) .
C27 C28 1.345(15) .
C28 C29 1.420(12) .
C29 C33 1.406(9) .
C29 C30 1.408(13) .
C30 C31 1.341(13) .
C31 C32 1.390(11) .
C33 C34 1.446(10) .
C35 C36 1.379(11) .
O1W O8W 2.643(15) .
O4W O9W 2.694(7) .
O5W O6W 2.607(15) .
O6W O7W 2.55(2) 2_655
O6W O7W 2.56(3) .
O11 Er1 2.253(4) 2_766
O13 Er2 2.205(4) 2_766
O22 Er1 2.289(4) 2_766
O31 O3W 2.846(12) 1_566
O32 O2W 2.719(18) 1_566
O32 O7W 2.89(2) 1_566
O32 O6W 2.93(2) 2_666
O41 O7W 2.843(12) 1_565
O42 O4W 2.843(8) 2_665
O43 O3W 2.698(7) 2_665
O43 O8W 2.892(16) 1_565
