#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/88/4328849.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_4328849
loop_
_publ_author_name
'Allen Bowden'
'Simon J. Coles'
'Mateusz B. Pitak'
'Andrew W. G. Platt'
_publ_section_title
;
 Complexes of Lanthanide Nitrates with Tri Tert Butylphosphine Oxide
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4379
_journal_page_last               4389
_journal_paper_doi               10.1021/ic300142r
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety         'C32 H72 Er1.33 N4 O14.67 P2.67'
_chemical_formula_sum            'C32 H72 Er1.33 N4 O14.67 P2.67'
_chemical_formula_weight         1053.20
_chemical_name_common            Er
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           146
_symmetry_cell_setting           trigonal
_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            9
_cell_length_a                   28.2812(4)
_cell_length_b                   28.2812(4)
_cell_length_c                   15.0594(4)
_cell_measurement_reflns_used    24280
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.91
_cell_volume                     10431.2(3)
_computing_cell_refinement
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)'
_computing_data_collection       'COLLECT (Hooft, R.W.W., 1998)'
_computing_data_reduction
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type
'Bruker-Nonius Roper CCD camera on κ-goniostat'
_diffrn_measurement_method       'φ & ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Bruker-Nonius FR591 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0466
_diffrn_reflns_av_sigmaI/netI    0.0638
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            27280
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         3.18
_exptl_absorpt_coefficient_mu    2.559
_exptl_absorpt_correction_T_max  0.8215
_exptl_absorpt_correction_T_min  0.6559
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2007/2 (Sheldrick, G.M., 2007)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.509
_exptl_crystal_description       block
_exptl_crystal_F_000             4860
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.008
_refine_diff_density_min         -0.854
_refine_diff_density_rms         0.097
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.471(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     518
_refine_ls_number_reflns         10577
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0379
_refine_ls_R_factor_gt           0.0324
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0000P)²+16.5578P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0566
_refine_ls_wR_factor_ref         0.0587
_reflns_number_gt                9846
_reflns_number_total             10577
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            ic300142r_si_001_5.cif
_cod_data_source_block           Er
_cod_original_sg_symbol_Hall     'R 3 '
_cod_original_sg_symbol_H-M      'R 3'
_cod_database_code               4328849
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'
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
Er1 Er 0.712386(7) 0.864854(7) 0.853313(12) 0.01436(5) Uani 1 1 d .
P1 P 0.65852(4) 0.80382(4) 1.07435(7) 0.0137(2) Uani 1 1 d .
P2 P 0.67445(4) 0.85977(4) 0.61588(7) 0.0148(2) Uani 1 1 d .
O1 O 0.68414(11) 0.83006(11) 0.98687(19) 0.0156(7) Uani 1 1 d .
O2 O 0.69209(12) 0.86357(11) 0.71206(19) 0.0153(6) Uani 1 1 d .
O11 O 0.79172(11) 0.92040(11) 0.94022(19) 0.0200(7) Uani 1 1 d .
O12 O 0.79585(12) 0.94025(12) 0.8006(2) 0.0230(7) Uani 1 1 d .
O13 O 0.86873(11) 0.98433(11) 0.8836(2) 0.0225(7) Uani 1 1 d .
O21 O 0.69709(13) 0.93822(12) 0.8839(2) 0.0231(7) Uani 1 1 d .
O22 O 0.62401(12) 0.85925(13) 0.8626(2) 0.0203(7) Uani 1 1 d .
O23 O 0.61587(14) 0.92954(14) 0.9001(3) 0.0416(10) Uani 1 1 d .
O31 O 0.68219(12) 0.76981(12) 0.8190(2) 0.0241(7) Uani 1 1 d .
O32 O 0.73999(15) 0.74273(14) 0.7825(2) 0.0405(10) Uani 1 1 d .
O33 O 0.76931(13) 0.82650(12) 0.8268(2) 0.0283(8) Uani 1 1 d .
N11 N 0.82116(14) 0.95003(14) 0.8753(3) 0.0186(8) Uani 1 1 d .
N21 N 0.64429(16) 0.90959(16) 0.8824(3) 0.0250(9) Uani 1 1 d .
N31 N 0.73091(16) 0.77801(15) 0.8087(3) 0.0251(9) Uani 1 1 d .
C1 C 0.58278(16) 0.75948(17) 1.0574(3) 0.0166(9) Uani 1 1 d .
C2 C 0.57317(17) 0.73102(18) 0.9661(3) 0.0237(10) Uani 1 1 d .
H2A H 0.5919 0.7097 0.9645 0.035 Uiso 1 1 calc R
H2B H 0.5876 0.7586 0.9191 0.035 Uiso 1 1 calc R
H2C H 0.5339 0.7067 0.9570 0.035 Uiso 1 1 calc R
C3 C 0.55325(17) 0.79254(19) 1.0520(3) 0.0258(11) Uani 1 1 d .
H3A H 0.5149 0.7682 1.0361 0.039 Uiso 1 1 calc R
H3B H 0.5707 0.8210 1.0068 0.039 Uiso 1 1 calc R
H3C H 0.5553 0.8094 1.1098 0.039 Uiso 1 1 calc R
C4 C 0.55533(17) 0.71591(19) 1.1304(3) 0.0260(11) Uani 1 1 d .
H4A H 0.5624 0.7338 1.1885 0.039 Uiso 1 1 calc R
H4B H 0.5702 0.6912 1.1293 0.039 Uiso 1 1 calc R
H4C H 0.5159 0.6950 1.1199 0.039 Uiso 1 1 calc R
C5 C 0.69060(17) 0.76251(17) 1.1085(3) 0.0181(9) Uani 1 1 d .
C6 C 0.66957(19) 0.71160(17) 1.0487(3) 0.0247(11) Uani 1 1 d .
H6A H 0.6910 0.6936 1.0599 0.037 Uiso 1 1 calc R
H6B H 0.6734 0.7226 0.9862 0.037 Uiso 1 1 calc R
H6C H 0.6310 0.6862 1.0620 0.037 Uiso 1 1 calc R
C7 C 0.75284(17) 0.79615(19) 1.0902(3) 0.0231(10) Uani 1 1 d .
H7A H 0.7689 0.7727 1.0977 0.035 Uiso 1 1 calc R
H7B H 0.7698 0.8267 1.1321 0.035 Uiso 1 1 calc R
H7C H 0.7591 0.8103 1.0294 0.035 Uiso 1 1 calc R
C8 C 0.68180(18) 0.74462(19) 1.2066(3) 0.0256(10) Uani 1 1 d .
H8A H 0.6426 0.7243 1.2196 0.038 Uiso 1 1 calc R
H8B H 0.6997 0.7770 1.2448 0.038 Uiso 1 1 calc R
H8C H 0.6975 0.7212 1.2178 0.038 Uiso 1 1 calc R
C9 C 0.67429(17) 0.85978(17) 1.1552(3) 0.0203(10) Uani 1 1 d .
C10 C 0.73457(18) 0.88896(19) 1.1831(3) 0.0308(12) Uani 1 1 d .
H10A H 0.7577 0.9016 1.1301 0.046 Uiso 1 1 calc R
H10B H 0.7420 0.8636 1.2162 0.046 Uiso 1 1 calc R
H10C H 0.7424 0.9203 1.2208 0.046 Uiso 1 1 calc R
C11 C 0.66639(19) 0.90380(18) 1.1070(3) 0.0256(11) Uani 1 1 d .
H11A H 0.6751 0.9341 1.1478 0.038 Uiso 1 1 calc R
H11B H 0.6284 0.8877 1.0873 0.038 Uiso 1 1 calc R
H11C H 0.6907 0.9174 1.0553 0.038 Uiso 1 1 calc R
C12 C 0.6388(2) 0.8405(2) 1.2398(3) 0.0323(12) Uani 1 1 d .
H12A H 0.6434 0.8122 1.2693 0.048 Uiso 1 1 calc R
H12B H 0.6003 0.8256 1.2237 0.048 Uiso 1 1 calc R
H12C H 0.6500 0.8716 1.2802 0.048 Uiso 1 1 calc R
C13 C 0.59837(17) 0.82046(18) 0.6123(3) 0.0214(10) Uani 1 1 d .
C14 C 0.57469(19) 0.8555(2) 0.6472(3) 0.0290(11) Uani 1 1 d .
H14A H 0.5846 0.8862 0.6066 0.043 Uiso 1 1 calc R
H14B H 0.5896 0.8695 0.7063 0.043 Uiso 1 1 calc R
H14C H 0.5348 0.8332 0.6507 0.043 Uiso 1 1 calc R
C15 C 0.57787(19) 0.77134(19) 0.6771(3) 0.0301(12) Uani 1 1 d .
H15A H 0.5939 0.7845 0.7359 0.045 Uiso 1 1 calc R
H15B H 0.5887 0.7456 0.6548 0.045 Uiso 1 1 calc R
H15C H 0.5380 0.7529 0.6815 0.045 Uiso 1 1 calc R
C16 C 0.5747(2) 0.7986(2) 0.5192(3) 0.0299(12) Uani 1 1 d .
H16A H 0.5349 0.7820 0.5208 0.045 Uiso 1 1 calc R
H16B H 0.5843 0.7712 0.5011 0.045 Uiso 1 1 calc R
H16C H 0.5899 0.8289 0.4765 0.045 Uiso 1 1 calc R
C17 C 0.70570(18) 0.82414(18) 0.5550(3) 0.0197(10) Uani 1 1 d .
C18 C 0.6746(2) 0.76286(19) 0.5815(3) 0.0297(12) Uani 1 1 d .
H18A H 0.6939 0.7449 0.5578 0.045 Uiso 1 1 calc R
H18B H 0.6376 0.7453 0.5570 0.045 Uiso 1 1 calc R
H18C H 0.6727 0.7596 0.6463 0.045 Uiso 1 1 calc R
C19 C 0.7041(2) 0.8281(2) 0.4537(3) 0.0305(12) Uani 1 1 d .
H19A H 0.7182 0.8061 0.4265 0.046 Uiso 1 1 calc R
H19B H 0.7268 0.8663 0.4354 0.046 Uiso 1 1 calc R
H19C H 0.6664 0.8144 0.4343 0.046 Uiso 1 1 calc R
C20 C 0.76469(18) 0.8475(2) 0.5865(3) 0.0253(11) Uani 1 1 d .
H20A H 0.7660 0.8504 0.6514 0.038 Uiso 1 1 calc R
H20B H 0.7875 0.8838 0.5605 0.038 Uiso 1 1 calc R
H20C H 0.7783 0.8233 0.5677 0.038 Uiso 1 1 calc R
C21 C 0.70192(18) 0.93114(17) 0.5745(3) 0.0227(10) Uani 1 1 d .
C22 C 0.67501(19) 0.93450(19) 0.4882(3) 0.0271(11) Uani 1 1 d .
H22A H 0.6931 0.9724 0.4676 0.041 Uiso 1 1 calc R
H22B H 0.6363 0.9216 0.4990 0.041 Uiso 1 1 calc R
H22C H 0.6785 0.9116 0.4428 0.041 Uiso 1 1 calc R
C23 C 0.76415(18) 0.95872(19) 0.5602(3) 0.0331(12) Uani 1 1 d .
H23A H 0.7717 0.9419 0.5093 0.050 Uiso 1 1 calc R
H23B H 0.7813 0.9541 0.6135 0.050 Uiso 1 1 calc R
H23C H 0.7790 0.9977 0.5487 0.050 Uiso 1 1 calc R
C24 C 0.6942(2) 0.96490(18) 0.6482(3) 0.0282(11) Uani 1 1 d .
H24A H 0.7091 1.0027 0.6281 0.042 Uiso 1 1 calc R
H24B H 0.7135 0.9644 0.7020 0.042 Uiso 1 1 calc R
H24C H 0.6553 0.9490 0.6613 0.042 Uiso 1 1 calc R
Er2 Er 1.0000 1.0000 0.386840(19) 0.01347(7) Uani 1 3 d S
P3 P 1.0000 1.0000 0.63375(12) 0.0137(4) Uani 1 3 d S
P4 P 1.0000 1.0000 0.14003(12) 0.0119(4) Uani 1 3 d S
O3 O 1.0000 1.0000 0.5321(3) 0.0150(12) Uani 1 3 d S
O4 O 1.0000 1.0000 0.2410(3) 0.0151(11) Uani 1 3 d S
O41 O 1.08214(12) 0.99442(13) 0.3818(2) 0.0226(7) Uani 1 1 d .
O42 O 0.91124(13) 0.99295(13) 0.3901(2) 0.0301(8) Uani 1 1 d .
O43 O 1.08447(15) 0.91847(15) 0.3822(3) 0.0473(10) Uani 1 1 d .
N41 N 1.05892(17) 0.94259(16) 0.3845(3) 0.0249(9) Uani 1 1 d .
C25 C 0.97478(18) 1.04654(18) 0.6709(3) 0.0181(9) Uani 1 1 d .
C26 C 1.0014(2) 1.09801(18) 0.6112(3) 0.0283(11) Uani 1 1 d .
H26A H 0.9905 1.0874 0.5493 0.042 Uiso 1 1 calc R
H26B H 1.0412 1.1158 0.6160 0.042 Uiso 1 1 calc R
H26C H 0.9893 1.1234 0.6304 0.042 Uiso 1 1 calc R
C27 C 0.91276(18) 1.0207(2) 0.6546(3) 0.0285(11) Uani 1 1 d .
H27A H 0.9017 1.0479 0.6660 0.043 Uiso 1 1 calc R
H27B H 0.8928 0.9895 0.6945 0.043 Uiso 1 1 calc R
H27C H 0.9044 1.0083 0.5928 0.043 Uiso 1 1 calc R
C28 C 1.05965(16) 0.99297(17) 0.1027(3) 0.0158(9) Uani 1 1 d .
C29 C 1.04678(19) 0.93388(18) 0.1199(3) 0.0260(11) Uani 1 1 d .
H29A H 1.0175 0.9089 0.0800 0.039 Uiso 1 1 calc R
H29B H 1.0351 0.9239 0.1817 0.039 Uiso 1 1 calc R
H29C H 1.0796 0.9313 0.1090 0.039 Uiso 1 1 calc R
C30 C 1.10987(18) 1.0298(2) 0.1615(3) 0.0252(11) Uani 1 1 d .
H30A H 1.1398 1.0231 0.1470 0.038 Uiso 1 1 calc R
H30B H 1.1000 1.0212 0.2242 0.038 Uiso 1 1 calc R
H30C H 1.1215 1.0682 0.1505 0.038 Uiso 1 1 calc R
C31 C 1.07461(17) 1.00666(18) 0.0044(3) 0.0198(10) Uani 1 1 d .
H31A H 1.0853 1.0449 -0.0065 0.030 Uiso 1 1 calc R
H31B H 1.0430 0.9829 -0.0326 0.030 Uiso 1 1 calc R
H31C H 1.1051 1.0009 -0.0105 0.030 Uiso 1 1 calc R
C61 C 0.98775(19) 1.06389(18) 0.7684(3) 0.0226(10) Uani 1 1 d .
H61A H 1.0274 1.0866 0.7760 0.034 Uiso 1 1 calc R
H61B H 0.9740 1.0314 0.8060 0.034 Uiso 1 1 calc R
H61C H 0.9702 1.0848 0.7856 0.034 Uiso 1 1 calc 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'
P P 0.1023 0.0942 '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
O2 Er1 O1 147.29(10) . .
O2 Er1 O21 92.40(10) . .
O1 Er1 O21 91.71(11) . .
O2 Er1 O33 93.49(11) . .
O1 Er1 O33 97.24(11) . .
O21 Er1 O33 153.28(11) . .
O2 Er1 O11 133.91(10) . .
O1 Er1 O11 78.76(10) . .
O21 Er1 O11 80.79(11) . .
O33 Er1 O11 76.38(11) . .
O2 Er1 O12 80.02(10) . .
O1 Er1 O12 132.57(11) . .
O21 Er1 O12 79.30(11) . .
O33 Er1 O12 76.10(11) . .
O11 Er1 O12 53.89(10) . .
O2 Er1 O22 78.64(10) . .
O1 Er1 O22 77.70(10) . .
O21 Er1 O22 54.03(11) . .
O33 Er1 O22 152.62(10) . .
O11 Er1 O22 127.58(10) . .
O12 Er1 O22 127.05(10) . .
O2 Er1 O31 80.31(10) . .
O1 Er1 O31 81.50(11) . .
O21 Er1 O31 153.17(11) . .
O33 Er1 O31 53.52(10) . .
O11 Er1 O31 122.61(10) . .
O12 Er1 O31 123.99(10) . .
O22 Er1 O31 99.14(10) . .
O2 Er1 N21 85.78(11) . .
O1 Er1 N21 83.23(11) . .
O21 Er1 N21 27.19(10) . .
O33 Er1 N21 179.21(12) . .
O11 Er1 N21 104.36(11) . .
O12 Er1 N21 104.06(11) . .
O22 Er1 N21 26.87(10) . .
O31 Er1 N21 125.99(11) . .
O2 Er1 N11 106.95(11) . .
O1 Er1 N11 105.72(11) . .
O21 Er1 N11 80.09(10) . .
O33 Er1 N11 73.25(10) . .
O11 Er1 N11 26.96(10) . .
O12 Er1 N11 26.99(10) . .
O22 Er1 N11 134.12(10) . .
O31 Er1 N11 126.74(10) . .
N21 Er1 N11 107.25(11) . .
O2 Er1 N31 85.21(11) . .
O1 Er1 N31 90.69(11) . .
O21 Er1 N31 177.51(11) . .
O33 Er1 N31 26.68(10) . .
O11 Er1 N31 100.37(10) . .
O12 Er1 N31 99.57(11) . .
O22 Er1 N31 125.94(11) . .
O31 Er1 N31 26.91(10) . .
N21 Er1 N31 152.80(12) . .
N11 Er1 N31 99.93(11) . .
O1 P1 C9 107.49(19) . .
O1 P1 C5 106.44(18) . .
C9 P1 C5 111.4(2) . .
O1 P1 C1 108.46(18) . .
C9 P1 C1 111.32(19) . .
C5 P1 C1 111.49(19) . .
O2 P2 C13 108.06(19) . .
O2 P2 C21 107.28(18) . .
C13 P2 C21 111.5(2) . .
O2 P2 C17 106.11(18) . .
C13 P2 C17 112.2(2) . .
C21 P2 C17 111.3(2) . .
P1 O1 Er1 173.67(18) . .
P2 O2 Er1 176.4(2) . .
N11 O11 Er1 95.8(2) . .
N11 O12 Er1 95.5(2) . .
N21 O21 Er1 96.2(2) . .
N21 O22 Er1 93.8(2) . .
N31 O31 Er1 94.2(2) . .
N31 O33 Er1 96.8(2) . .
O13 N11 O11 122.8(4) . .
O13 N11 O12 122.6(4) . .
O11 N11 O12 114.5(3) . .
O13 N11 Er1 176.2(3) . .
O11 N11 Er1 57.23(19) . .
O12 N11 Er1 57.48(19) . .
O23 N21 O22 122.3(4) . .
O23 N21 O21 121.8(4) . .
O22 N21 O21 115.9(4) . .
O23 N21 Er1 176.2(3) . .
O22 N21 Er1 59.3(2) . .
O21 N21 Er1 56.6(2) . .
O32 N31 O33 122.3(4) . .
O32 N31 O31 122.6(4) . .
O33 N31 O31 115.1(3) . .
O32 N31 Er1 174.5(3) . .
O33 N31 Er1 56.5(2) . .
O31 N31 Er1 58.9(2) . .
C3 C1 C4 108.3(3) . .
C3 C1 C2 105.2(3) . .
C4 C1 C2 109.3(4) . .
C3 C1 P1 112.7(3) . .
C4 C1 P1 112.8(3) . .
C2 C1 P1 108.2(3) . .
C1 C2 H2A 109.5 . .
C1 C2 H2B 109.5 . .
H2A C2 H2B 109.5 . .
C1 C2 H2C 109.5 . .
H2A C2 H2C 109.5 . .
H2B C2 H2C 109.5 . .
C1 C3 H3A 109.5 . .
C1 C3 H3B 109.5 . .
H3A C3 H3B 109.5 . .
C1 C3 H3C 109.5 . .
H3A C3 H3C 109.5 . .
H3B C3 H3C 109.5 . .
C1 C4 H4A 109.5 . .
C1 C4 H4B 109.5 . .
H4A C4 H4B 109.5 . .
C1 C4 H4C 109.5 . .
H4A C4 H4C 109.5 . .
H4B C4 H4C 109.5 . .
C6 C5 C8 109.2(4) . .
C6 C5 C7 105.0(4) . .
C8 C5 C7 108.6(3) . .
C6 C5 P1 109.9(3) . .
C8 C5 P1 114.7(3) . .
C7 C5 P1 108.9(3) . .
C5 C6 H6A 109.5 . .
C5 C6 H6B 109.5 . .
H6A C6 H6B 109.5 . .
C5 C6 H6C 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
C5 C7 H7A 109.5 . .
C5 C7 H7B 109.5 . .
H7A C7 H7B 109.5 . .
C5 C7 H7C 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
C5 C8 H8A 109.5 . .
C5 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C5 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C10 C9 C12 108.4(4) . .
C10 C9 C11 105.3(4) . .
C12 C9 C11 109.9(4) . .
C10 C9 P1 111.4(3) . .
C12 C9 P1 113.7(3) . .
C11 C9 P1 107.8(3) . .
C9 C10 H10A 109.5 . .
C9 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C9 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
C9 C11 H11A 109.5 . .
C9 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
C9 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
C9 C12 H12A 109.5 . .
C9 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C9 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
C14 C13 C16 109.0(4) . .
C14 C13 C15 105.9(4) . .
C16 C13 C15 108.6(4) . .
C14 C13 P2 110.5(3) . .
C16 C13 P2 113.9(3) . .
C15 C13 P2 108.6(3) . .
C13 C14 H14A 109.5 . .
C13 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C13 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C13 C15 H15A 109.5 . .
C13 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C13 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C13 C16 H16A 109.5 . .
C13 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C13 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C20 C17 C19 110.0(4) . .
C20 C17 C18 106.8(4) . .
C19 C17 C18 108.4(4) . .
C20 C17 P2 108.7(3) . .
C19 C17 P2 114.1(3) . .
C18 C17 P2 108.5(3) . .
C17 C18 H18A 109.5 . .
C17 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C17 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C17 C19 H19A 109.5 . .
C17 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
C17 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
C17 C20 H20A 109.5 . .
C17 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C17 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C22 C21 C23 109.1(4) . .
C22 C21 C24 110.0(4) . .
C23 C21 C24 105.3(4) . .
C22 C21 P2 113.5(3) . .
C23 C21 P2 110.2(3) . .
C24 C21 P2 108.4(3) . .
C21 C22 H22A 109.5 . .
C21 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C21 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C21 C23 H23A 109.5 . .
C21 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
C21 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
C21 C24 H24A 109.5 . .
C21 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C21 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
O3 Er2 O4 180.000(3) . .
O3 Er2 O41 91.82(8) . 3_675
O4 Er2 O41 88.18(8) . 3_675
O3 Er2 O41 91.82(8) . 2_765
O4 Er2 O41 88.18(8) . 2_765
O41 Er2 O41 119.900(10) 3_675 2_765
O3 Er2 O41 91.82(8) . .
O4 Er2 O41 88.18(8) . .
O41 Er2 O41 119.900(9) 3_675 .
O41 Er2 O41 119.900(11) 2_765 .
O3 Er2 O42 88.83(9) . 3_675
O4 Er2 O42 91.17(9) . 3_675
O41 Er2 O42 172.62(11) 3_675 3_675
O41 Er2 O42 52.72(11) 2_765 3_675
O41 Er2 O42 67.41(11) . 3_675
O3 Er2 O42 88.83(9) . .
O4 Er2 O42 91.17(9) . .
O41 Er2 O42 52.72(11) 3_675 .
O41 Er2 O42 67.41(11) 2_765 .
O41 Er2 O42 172.62(11) . .
O42 Er2 O42 119.959(6) 3_675 .
O3 Er2 O42 88.83(9) . 2_765
O4 Er2 O42 91.17(9) . 2_765
O41 Er2 O42 67.41(11) 3_675 2_765
O41 Er2 O42 172.62(11) 2_765 2_765
O41 Er2 O42 52.72(11) . 2_765
O42 Er2 O42 119.959(8) 3_675 2_765
O42 Er2 O42 119.959(8) . 2_765
O3 Er2 N41 90.70(8) . 3_675
O4 Er2 N41 89.30(8) . 3_675
O41 Er2 N41 26.33(10) 3_675 3_675
O41 Er2 N41 93.66(10) 2_765 3_675
O41 Er2 N41 146.23(10) . 3_675
O42 Er2 N41 146.33(10) 3_675 3_675
O42 Er2 N41 26.40(10) . 3_675
O42 Er2 N41 93.68(11) 2_765 3_675
O3 Er2 N41 90.70(8) . 2_765
O4 Er2 N41 89.30(8) . 2_765
O41 Er2 N41 146.23(10) 3_675 2_765
O41 Er2 N41 26.33(10) 2_765 2_765
O41 Er2 N41 93.66(10) . 2_765
O42 Er2 N41 26.40(10) 3_675 2_765
O42 Er2 N41 93.68(10) . 2_765
O42 Er2 N41 146.33(11) 2_765 2_765
N41 Er2 N41 119.985(4) 3_675 2_765
O3 Er2 N41 90.70(8) . .
O4 Er2 N41 89.30(8) . .
O41 Er2 N41 93.66(10) 3_675 .
O41 Er2 N41 146.23(10) 2_765 .
O41 Er2 N41 26.33(10) . .
O42 Er2 N41 93.68(11) 3_675 .
O42 Er2 N41 146.33(11) . .
O42 Er2 N41 26.40(10) 2_765 .
N41 Er2 N41 119.985(4) 3_675 .
N41 Er2 N41 119.985(5) 2_765 .
O3 P3 C25 107.41(14) . 3_675
O3 P3 C25 107.41(14) . 2_765
C25 P3 C25 111.45(13) 3_675 2_765
O3 P3 C25 107.41(14) . .
C25 P3 C25 111.45(13) 3_675 .
C25 P3 C25 111.45(13) 2_765 .
O4 P4 C28 107.39(14) . 3_675
O4 P4 C28 107.39(14) . .
C28 P4 C28 111.47(13) 3_675 .
O4 P4 C28 107.39(14) . 2_765
C28 P4 C28 111.47(13) 3_675 2_765
C28 P4 C28 111.47(13) . 2_765
P3 O3 Er2 180.000(1) . .
P4 O4 Er2 180.0 . .
N41 O41 Er2 96.6(2) . .
N41 O42 Er2 96.1(2) 3_675 .
O43 N41 O41 122.4(4) . .
O43 N41 O42 123.1(4) . 2_765
O41 N41 O42 114.5(3) . 2_765
O43 N41 Er2 178.9(3) . .
O41 N41 Er2 57.0(2) . .
O42 N41 Er2 57.5(2) 2_765 .
C61 C25 C27 109.7(4) . .
C61 C25 C26 109.2(4) . .
C27 C25 C26 104.8(4) . .
C61 C25 P3 113.4(3) . .
C27 C25 P3 111.2(3) . .
C26 C25 P3 108.1(3) . .
C25 C26 H26A 109.5 . .
C25 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C25 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
C25 C27 H27A 109.5 . .
C25 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
C25 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
C31 C28 C29 108.7(3) . .
C31 C28 C30 109.7(3) . .
C29 C28 C30 105.7(3) . .
C31 C28 P4 114.2(3) . .
C29 C28 P4 109.0(3) . .
C30 C28 P4 109.1(3) . .
C28 C29 H29A 109.5 . .
C28 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
C28 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
C28 C30 H30A 109.5 . .
C28 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
C28 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
C28 C31 H31A 109.5 . .
C28 C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
C28 C31 H31C 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
C25 C61 H61A 109.5 . .
C25 C61 H61B 109.5 . .
H61A C61 H61B 109.5 . .
C25 C61 H61C 109.5 . .
H61A C61 H61C 109.5 . .
H61B C61 H61C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Er1 O2 2.199(3) .
Er1 O1 2.206(3) .
Er1 O21 2.367(3) .
Er1 O33 2.382(3) .
Er1 O11 2.385(3) .
Er1 O12 2.391(3) .
Er1 O22 2.428(3) .
Er1 O31 2.434(3) .
Er1 N21 2.817(4) .
Er1 N11 2.822(4) .
Er1 N31 2.836(4) .
P1 O1 1.508(3) .
P1 C9 1.866(4) .
P1 C5 1.874(4) .
P1 C1 1.881(4) .
P2 O2 1.518(3) .
P2 C13 1.864(4) .
P2 C21 1.870(4) .
P2 C17 1.878(4) .
O11 N11 1.286(4) .
O12 N11 1.287(4) .
O13 N11 1.209(4) .
O21 N21 1.295(5) .
O22 N21 1.276(5) .
O23 N21 1.220(5) .
O31 N31 1.287(5) .
O32 N31 1.214(4) .
O33 N31 1.283(4) .
C1 C3 1.536(6) .
C1 C4 1.540(6) .
C1 C2 1.547(6) .
C2 H2A 0.9800 .
C2 H2B 0.9800 .
C2 H2C 0.9800 .
C3 H3A 0.9800 .
C3 H3B 0.9800 .
C3 H3C 0.9800 .
C4 H4A 0.9800 .
C4 H4B 0.9800 .
C4 H4C 0.9800 .
C5 C6 1.543(6) .
C5 C8 1.542(6) .
C5 C7 1.550(6) .
C6 H6A 0.9800 .
C6 H6B 0.9800 .
C6 H6C 0.9800 .
C7 H7A 0.9800 .
C7 H7B 0.9800 .
C7 H7C 0.9800 .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C9 C10 1.535(6) .
C9 C12 1.543(6) .
C9 C11 1.551(6) .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C11 H11C 0.9800 .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
C13 C14 1.540(6) .
C13 C16 1.544(6) .
C13 C15 1.553(6) .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C17 C20 1.530(6) .
C17 C19 1.533(6) .
C17 C18 1.553(6) .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C19 H19A 0.9800 .
C19 H19B 0.9800 .
C19 H19C 0.9800 .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
C21 C22 1.533(6) .
C21 C23 1.542(6) .
C21 C24 1.549(6) .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C23 H23C 0.9800 .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
Er2 O3 2.187(5) .
Er2 O4 2.196(5) .
Er2 O41 2.407(3) 3_675
Er2 O41 2.407(3) 2_765
Er2 O41 2.407(3) .
Er2 O42 2.417(3) 3_675
Er2 O42 2.417(3) .
Er2 O42 2.417(3) 2_765
Er2 N41 2.849(4) 3_675
Er2 N41 2.849(4) 2_765
Er2 N41 2.849(4) .
P3 O3 1.531(6) .
P3 C25 1.869(4) 3_675
P3 C25 1.869(4) 2_765
P3 C25 1.869(4) .
P4 O4 1.521(5) .
P4 C28 1.881(4) 3_675
P4 C28 1.881(4) .
P4 C28 1.881(4) 2_765
O41 N41 1.272(5) .
O42 N41 1.274(5) 3_675
O43 N41 1.217(4) .
N41 O42 1.274(5) 2_765
C25 C61 1.534(6) .
C25 C27 1.546(6) .
C25 C26 1.549(6) .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
C28 C31 1.536(6) .
C28 C29 1.544(6) .
C28 C30 1.551(6) .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
C31 H31A 0.9800 .
C31 H31B 0.9800 .
C31 H31C 0.9800 .
C61 H61A 0.9800 .
C61 H61B 0.9800 .
C61 H61C 0.9800 .
