#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/94/4309470.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_4309470
loop_
_publ_author_name
'Andrew P. Bassett'
'Rik Van Deun'
'Peter Nockemann'
'Peter B. Glover'
'Benson M. Kariuki'
'Kristof Van Hecke'
'Luc Van Meervelt'
'Zoe Pikramenou'
_publ_contact_author
;
Zoe Pikramenou,
School of Chemistry,
University of Birmingham,
Edgbaston, Birmingham, B15 2TT, UK
;
_publ_contact_author_email       z.pikramenou@bham.ac.uk
_publ_section_title
;
Long-Lived Near-Infrared Luminescent Lanthanide Complexes of
Imidodiphosphinate "Shell" Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6140
_journal_page_last               6142
_journal_paper_doi               10.1021/ic0482436
_journal_volume                  44
_journal_year                    2005
_chemical_formula_moiety         'C72 H60 Er N3 O6 P6, 0.5(H2 O1)'
_chemical_formula_sum            'C72 H61 Er N3 O6.5 P6'
_chemical_formula_weight         1425.32
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           148
_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            12
_cell_length_a                   23.4085(2)
_cell_length_b                   23.4085(2)
_cell_length_c                   43.2339(6)
_cell_measurement_reflns_used    7631
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      70.83
_cell_measurement_theta_min      2.41
_cell_volume                     20516.4(4)
_computing_cell_refinement       SAINTPLUS
_computing_data_collection       SMART
_computing_data_reduction        SAINTPLUS
_computing_structure_refinement  SHELXTL
_computing_structure_solution    SHELXTL
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker Smart 6000 CCD'
_diffrn_measurement_method       'CCD Slices'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0354
_diffrn_reflns_av_sigmaI/netI    0.0211
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       52
_diffrn_reflns_limit_l_min       -49
_diffrn_reflns_number            44491
_diffrn_reflns_theta_full        70.83
_diffrn_reflns_theta_max         70.83
_diffrn_reflns_theta_min         2.41
_exptl_absorpt_coefficient_mu    4.035
_exptl_absorpt_correction_T_max  0.4991
_exptl_absorpt_correction_T_min  0.4991
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Sadabs in SaintPlus'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.384
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             8688
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.545
_refine_diff_density_min         -0.572
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     536
_refine_ls_number_reflns         8654
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0337
_refine_ls_R_factor_gt           0.0283
_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)+(0.0447P)²+25.7116P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0755
_refine_ls_wR_factor_ref         0.0800
_reflns_number_gt                7631
_reflns_number_total             8654
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0482436si20041214_032630.cif
_cod_data_source_block           aber
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal' according
to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Empirical' changed to
'empirical' 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 
;
_cod_original_sg_symbol_H-M      'R -3'
_cod_original_formula_sum        'C72 H61 Er N3 O6.50 P6'
_cod_database_code               4309470
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
C1 C 0.30616(13) 0.46736(12) 0.00816(6) 0.0482(6) Uani 1 1 d . . .
C2 C 0.36925(16) 0.49892(17) -0.00397(8) 0.0676(8) Uani 1 1 d . . .
H2 H 0.3924 0.5446 -0.0060 0.081 Uiso 1 1 calc R . .
C3 C 0.3978(2) 0.4620(2) -0.01303(10) 0.0928(12) Uani 1 1 d . . .
H3 H 0.4403 0.4831 -0.0211 0.111 Uiso 1 1 calc R . .
C4 C 0.3641(3) 0.3951(3) -0.01023(11) 0.1039(15) Uani 1 1 d . . .
H4 H 0.3834 0.3708 -0.0167 0.125 Uiso 1 1 calc R . .
C5 C 0.3021(3) 0.3638(2) 0.00198(11) 0.1039(14) Uani 1 1 d . . .
H5 H 0.2793 0.3181 0.0040 0.125 Uiso 1 1 calc R . .
C6 C 0.27280(19) 0.39971(15) 0.01135(8) 0.0744(9) Uani 1 1 d . . .
H6 H 0.2306 0.3782 0.0198 0.089 Uiso 1 1 calc R . .
C7 C 0.22183(12) 0.51508(11) -0.01396(5) 0.0442(5) Uani 1 1 d . . .
C8 C 0.25390(15) 0.55506(16) -0.03891(7) 0.0627(7) Uani 1 1 d . . .
H8 H 0.2994 0.5825 -0.0384 0.075 Uiso 1 1 calc R . .
C9 C 0.2185(2) 0.5545(2) -0.06467(7) 0.0811(10) Uani 1 1 d . . .
H9 H 0.2405 0.5813 -0.0815 0.097 Uiso 1 1 calc R . .
C10 C 0.1516(2) 0.5148(2) -0.06555(8) 0.0811(10) Uani 1 1 d . . .
H10 H 0.1281 0.5143 -0.0830 0.097 Uiso 1 1 calc R . .
C11 C 0.11922(18) 0.47562(19) -0.04073(9) 0.0800(10) Uani 1 1 d . . .
H11 H 0.0736 0.4489 -0.0412 0.096 Uiso 1 1 calc R . .
C12 C 0.15417(15) 0.47563(15) -0.01494(7) 0.0633(7) Uani 1 1 d . . .
H12 H 0.1319 0.4488 0.0018 0.076 Uiso 1 1 calc R . .
C13 C 0.13177(13) 0.49134(15) 0.08545(6) 0.0543(6) Uani 1 1 d . . .
C14 C 0.11589(18) 0.5389(2) 0.07753(10) 0.0912(12) Uani 1 1 d . . .
H14 H 0.1484 0.5794 0.0699 0.109 Uiso 1 1 calc R . .
C15 C 0.0519(2) 0.5268(3) 0.08085(13) 0.1259(19) Uani 1 1 d . . .
H15 H 0.0415 0.5591 0.0757 0.151 Uiso 1 1 calc R . .
C16 C 0.0045(2) 0.4670(3) 0.09173(11) 0.1108(16) Uani 1 1 d . . .
H16 H -0.0386 0.4586 0.0937 0.133 Uiso 1 1 calc R . .
C17 C 0.01882(16) 0.4204(2) 0.09958(9) 0.0913(13) Uani 1 1 d . . .
H17 H -0.0143 0.3800 0.1070 0.110 Uiso 1 1 calc R . .
C18 C 0.08299(14) 0.43175(16) 0.09665(7) 0.0663(8) Uani 1 1 d . . .
H18 H 0.0928 0.3992 0.1023 0.080 Uiso 1 1 calc R . .
C19 C 0.23516(12) 0.46675(14) 0.10853(6) 0.0581(7) Uani 1 1 d . . .
C20 C 0.22761(17) 0.4751(2) 0.13943(7) 0.0878(11) Uani 1 1 d . . .
H20 H 0.2102 0.5013 0.1457 0.105 Uiso 1 1 calc R . .
C21 C 0.2470(2) 0.4431(3) 0.16177(9) 0.1008(14) Uani 1 1 d . . .
H21 H 0.2412 0.4473 0.1828 0.121 Uiso 1 1 calc R . .
C22 C 0.2734(2) 0.4069(2) 0.15230(12) 0.1106(17) Uani 1 1 d . . .
H22 H 0.2866 0.3869 0.1671 0.133 Uiso 1 1 calc R . .
C23 C 0.2817(2) 0.3983(2) 0.12220(12) 0.1128(16) Uani 1 1 d . . .
H23 H 0.3003 0.3729 0.1163 0.135 Uiso 1 1 calc R . .
C24 C 0.26194(19) 0.42794(17) 0.10010(9) 0.0815(10) Uani 1 1 d . . .
H24 H 0.2668 0.4216 0.0792 0.098 Uiso 1 1 calc R . .
C25 C 0.18261(12) 0.16966(11) 0.18791(6) 0.0451(5) Uani 1 1 d . . .
C26 C 0.16506(15) 0.15507(15) 0.21851(7) 0.0647(7) Uani 1 1 d . . .
H26 H 0.1209 0.1361 0.2242 0.078 Uiso 1 1 calc R . .
C27 C 0.21242(19) 0.16838(17) 0.24100(8) 0.0798(10) Uani 1 1 d . . .
H27 H 0.2000 0.1585 0.2616 0.096 Uiso 1 1 calc R . .
C28 C 0.27694(18) 0.19579(16) 0.23297(9) 0.0786(10) Uani 1 1 d . . .
H28 H 0.3085 0.2045 0.2481 0.094 Uiso 1 1 calc R . .
C29 C 0.29557(16) 0.21053(19) 0.20277(9) 0.0830(10) Uani 1 1 d . . .
H29 H 0.3398 0.2293 0.1973 0.100 Uiso 1 1 calc R . .
C30 C 0.24830(14) 0.19738(16) 0.18020(8) 0.0673(8) Uani 1 1 d . . .
H30 H 0.2612 0.2074 0.1596 0.081 Uiso 1 1 calc R . .
C31 C 0.07908(11) 0.19581(11) 0.16940(6) 0.0445(5) Uani 1 1 d . . .
C32 C 0.11025(16) 0.26315(14) 0.16569(10) 0.0819(11) Uani 1 1 d . . .
H32 H 0.1531 0.2858 0.1581 0.098 Uiso 1 1 calc R . .
C33 C 0.0782(2) 0.29751(18) 0.17320(12) 0.1006(14) Uani 1 1 d . . .
H33 H 0.0995 0.3430 0.1705 0.121 Uiso 1 1 calc R . .
C34 C 0.01540(18) 0.26486(18) 0.18463(10) 0.0829(10) Uani 1 1 d . . .
H34 H -0.0057 0.2882 0.1901 0.100 Uiso 1 1 calc R . .
C35 C -0.01624(16) 0.19824(17) 0.18803(9) 0.0770(9) Uani 1 1 d . . .
H35 H -0.0593 0.1759 0.1954 0.092 Uiso 1 1 calc R . .
C36 C 0.01531(14) 0.16333(14) 0.18052(7) 0.0599(7) Uani 1 1 d . . .
H36 H -0.0066 0.1178 0.1830 0.072 Uiso 1 1 calc R . .
C37 C 0.08685(12) 0.19544(11) 0.08015(5) 0.0429(5) Uani 1 1 d . . .
C38 C 0.12581(14) 0.26228(12) 0.07397(7) 0.0572(7) Uani 1 1 d . . .
H38 H 0.1714 0.2826 0.0761 0.069 Uiso 1 1 calc R . .
C39 C 0.09734(17) 0.29886(14) 0.06467(8) 0.0671(8) Uani 1 1 d . . .
H39 H 0.1237 0.3435 0.0602 0.081 Uiso 1 1 calc R . .
C40 C 0.03046(18) 0.26930(16) 0.06209(9) 0.0739(9) Uani 1 1 d . . .
H40 H 0.0112 0.2943 0.0567 0.089 Uiso 1 1 calc R . .
C41 C -0.00824(16) 0.20350(16) 0.06731(9) 0.0779(10) Uani 1 1 d . . .
H41 H -0.0537 0.1835 0.0648 0.094 Uiso 1 1 calc R . .
C42 C 0.01965(13) 0.16595(14) 0.07642(8) 0.0615(7) Uani 1 1 d . . .
H42 H -0.0070 0.1210 0.0800 0.074 Uiso 1 1 calc R . .
C43 C 0.18830(13) 0.16392(12) 0.06720(6) 0.0483(6) Uani 1 1 d . . .
C44 C 0.17248(17) 0.14114(17) 0.03744(7) 0.0701(8) Uani 1 1 d . . .
H44 H 0.1285 0.1170 0.0315 0.084 Uiso 1 1 calc R . .
C45 C 0.2218(2) 0.1539(2) 0.01623(9) 0.0939(12) Uani 1 1 d . . .
H45 H 0.2108 0.1378 -0.0039 0.113 Uiso 1 1 calc R . .
C46 C 0.2863(2) 0.1899(2) 0.02473(11) 0.0960(13) Uani 1 1 d . . .
H46 H 0.3193 0.1988 0.0103 0.115 Uiso 1 1 calc R . .
C47 C 0.30289(18) 0.2128(2) 0.05378(11) 0.0891(12) Uani 1 1 d . . .
H47 H 0.3471 0.2370 0.0594 0.107 Uiso 1 1 calc R . .
C48 C 0.25401(14) 0.20024(16) 0.07552(8) 0.0677(8) Uani 1 1 d . . .
H48 H 0.2656 0.2163 0.0956 0.081 Uiso 1 1 calc R . .
N1 N 0.21896(10) 0.47928(9) 0.04678(5) 0.0471(5) Uani 1 1 d . . .
N2 N 0.15860(9) 0.17692(9) 0.12691(5) 0.0449(4) Uani 1 1 d . . .
O1 O 0.32411(7) 0.58575(7) 0.02441(4) 0.0416(3) Uani 1 1 d . . .
O2 O 0.25963(8) 0.58291(8) 0.08323(4) 0.0488(4) Uani 1 1 d . . .
O3 O 0.06880(7) 0.07811(7) 0.16042(3) 0.0402(3) Uani 1 1 d . . .
O4 O 0.07075(7) 0.07638(7) 0.09383(3) 0.0392(3) Uani 1 1 d . . .
O5 O 0.0000 0.0000 0.21679(12) 0.083(2) Uani 0.655(9) 3 d SP . .
O6 O 0.0000 0.0000 0.0324(4) 0.160(10) Uani 0.345(9) 3 d SP . .
P1 P 0.26878(3) 0.51564(3) 0.019288(13) 0.03780(12) Uani 1 1 d . . .
P2 P 0.21555(3) 0.50936(3) 0.079134(13) 0.04218(13) Uani 1 1 d . . .
P3 P 0.12034(3) 0.15087(3) 0.158772(13) 0.03821(12) Uani 1 1 d . . .
P4 P 0.12375(3) 0.14878(3) 0.094421(13) 0.03755(12) Uani 1 1 d . . .
Er1 Er 0.3333 0.6667 0.055281(5) 0.03323(7) Uani 1 3 d S . .
Er2 Er 0.0000 0.0000 0.126954(5) 0.03176(7) Uani 1 3 d S . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Er Er -9.4367 3.9380 '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
C6 C1 C2 119.5(3) . . ?
C6 C1 P1 121.2(2) . . ?
C2 C1 P1 119.3(2) . . ?
C1 C2 C3 119.5(3) . . ?
C4 C3 C2 120.5(4) . . ?
C3 C4 C5 120.2(3) . . ?
C4 C5 C6 120.2(4) . . ?
C1 C6 C5 120.0(4) . . ?
C12 C7 C8 118.9(3) . . ?
C12 C7 P1 121.4(2) . . ?
C8 C7 P1 119.7(2) . . ?
C7 C8 C9 120.2(3) . . ?
C10 C9 C8 120.4(3) . . ?
C9 C10 C11 119.8(3) . . ?
C10 C11 C12 120.2(3) . . ?
C7 C12 C11 120.4(3) . . ?
C18 C13 C14 118.9(3) . . ?
C18 C13 P2 122.9(2) . . ?
C14 C13 P2 118.2(2) . . ?
C13 C14 C15 120.5(4) . . ?
C16 C15 C14 119.3(5) . . ?
C17 C16 C15 121.1(4) . . ?
C16 C17 C18 120.5(4) . . ?
C13 C18 C17 119.7(4) . . ?
C20 C19 C24 118.8(3) . . ?
C20 C19 P2 121.2(3) . . ?
C24 C19 P2 119.9(2) . . ?
C19 C20 C21 119.0(4) . . ?
C22 C21 C20 119.6(4) . . ?
C21 C22 C23 122.5(4) . . ?
C22 C23 C24 118.8(5) . . ?
C19 C24 C23 121.3(4) . . ?
C26 C25 C30 118.3(2) . . ?
C26 C25 P3 120.3(2) . . ?
C30 C25 P3 121.4(2) . . ?
C25 C26 C27 120.8(3) . . ?
C28 C27 C26 120.1(3) . . ?
C27 C28 C29 120.2(3) . . ?
C28 C29 C30 119.8(3) . . ?
C25 C30 C29 120.8(3) . . ?
C32 C31 C36 118.7(3) . . ?
C32 C31 P3 120.4(2) . . ?
C36 C31 P3 120.92(19) . . ?
C31 C32 C33 120.5(3) . . ?
C34 C33 C32 120.3(3) . . ?
C35 C34 C33 119.9(3) . . ?
C34 C35 C36 120.4(3) . . ?
C31 C36 C35 120.4(3) . . ?
C42 C37 C38 119.0(2) . . ?
C42 C37 P4 120.62(19) . . ?
C38 C37 P4 120.29(19) . . ?
C39 C38 C37 120.4(3) . . ?
C40 C39 C38 119.8(3) . . ?
C41 C40 C39 120.4(3) . . ?
C40 C41 C42 120.4(3) . . ?
C37 C42 C41 119.8(3) . . ?
C44 C43 C48 119.0(3) . . ?
C44 C43 P4 119.9(2) . . ?
C48 C43 P4 121.1(2) . . ?
C43 C44 C45 120.2(4) . . ?
C46 C45 C44 120.1(4) . . ?
C47 C46 C45 120.6(3) . . ?
C46 C47 C48 120.2(4) . . ?
C43 C48 C47 119.9(3) . . ?
P1 N1 P2 127.65(13) . . ?
P3 N2 P4 122.15(12) . . ?
P1 O1 Er1 132.27(9) . . ?
P2 O2 Er1 136.99(10) . . ?
P3 O3 Er2 136.40(9) . . ?
P4 O4 Er2 138.07(9) . . ?
O1 P1 N1 118.29(10) . . ?
O1 P1 C7 108.16(10) . . ?
N1 P1 C7 108.18(11) . . ?
O1 P1 C1 107.31(11) . . ?
N1 P1 C1 108.71(12) . . ?
C7 P1 C1 105.48(11) . . ?
O2 P2 N1 116.86(10) . . ?
O2 P2 C13 106.93(12) . . ?
N1 P2 C13 108.60(12) . . ?
O2 P2 C19 109.18(11) . . ?
N1 P2 C19 106.95(13) . . ?
C13 P2 C19 108.04(12) . . ?
O3 P3 N2 116.76(10) . . ?
O3 P3 C25 109.42(10) . . ?
N2 P3 C25 106.24(11) . . ?
O3 P3 C31 106.53(10) . . ?
N2 P3 C31 111.08(11) . . ?
C25 P3 C31 106.37(11) . . ?
O4 P4 N2 116.10(9) . . ?
O4 P4 C43 110.14(10) . . ?
N2 P4 C43 106.76(12) . . ?
O4 P4 C37 107.34(10) . . ?
N2 P4 C37 110.63(11) . . ?
C43 P4 C37 105.38(11) . . ?
O2 Er1 O2 93.03(6) 3_565 . ?
O2 Er1 O2 93.03(6) 3_565 2_665 ?
O2 Er1 O2 93.03(6) . 2_665 ?
O2 Er1 O1 82.71(6) 3_565 3_565 ?
O2 Er1 O1 96.96(6) . 3_565 ?
O2 Er1 O1 169.32(6) 2_665 3_565 ?
O2 Er1 O1 96.96(6) 3_565 2_665 ?
O2 Er1 O1 169.32(6) . 2_665 ?
O2 Er1 O1 82.71(6) 2_665 2_665 ?
O1 Er1 O1 88.06(6) 3_565 2_665 ?
O2 Er1 O1 169.32(6) 3_565 . ?
O2 Er1 O1 82.71(6) . . ?
O2 Er1 O1 96.96(6) 2_665 . ?
O1 Er1 O1 88.06(6) 3_565 . ?
O1 Er1 O1 88.06(6) 2_665 . ?
O4 Er2 O4 83.58(6) 2 3 ?
O4 Er2 O4 83.58(6) 2 . ?
O4 Er2 O4 83.58(6) 3 . ?
O4 Er2 O3 133.03(6) 2 . ?
O4 Er2 O3 136.61(6) 3 . ?
O4 Er2 O3 79.63(5) . . ?
O4 Er2 O3 136.61(6) 2 3 ?
O4 Er2 O3 79.63(5) 3 3 ?
O4 Er2 O3 133.03(6) . 3 ?
O3 Er2 O3 83.26(6) . 3 ?
O4 Er2 O3 79.63(5) 2 2 ?
O4 Er2 O3 133.03(6) 3 2 ?
O4 Er2 O3 136.61(6) . 2 ?
O3 Er2 O3 83.26(6) . 2 ?
O3 Er2 O3 83.26(6) 3 2 ?
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
C1 C6 1.378(4) . ?
C1 C2 1.382(4) . ?
C1 P1 1.806(2) . ?
C2 C3 1.388(4) . ?
C3 C4 1.361(6) . ?
C4 C5 1.364(7) . ?
C5 C6 1.384(5) . ?
C7 C12 1.379(4) . ?
C7 C8 1.379(4) . ?
C7 P1 1.805(2) . ?
C8 C9 1.384(4) . ?
C9 C10 1.365(5) . ?
C10 C11 1.368(5) . ?
C11 C12 1.383(4) . ?
C13 C18 1.375(4) . ?
C13 C14 1.383(5) . ?
C13 P2 1.809(3) . ?
C14 C15 1.385(5) . ?
C15 C16 1.364(7) . ?
C16 C17 1.338(7) . ?
C17 C18 1.394(5) . ?
C19 C20 1.374(5) . ?
C19 C24 1.386(5) . ?
C19 P2 1.811(3) . ?
C20 C21 1.429(6) . ?
C21 C22 1.339(7) . ?
C22 C23 1.345(7) . ?
C23 C24 1.389(5) . ?
C25 C26 1.377(4) . ?
C25 C30 1.378(4) . ?
C25 P3 1.807(2) . ?
C26 C27 1.388(4) . ?
C27 C28 1.358(5) . ?
C28 C29 1.365(5) . ?
C29 C30 1.390(4) . ?
C31 C32 1.376(4) . ?
C31 C36 1.379(4) . ?
C31 P3 1.808(2) . ?
C32 C33 1.385(5) . ?
C33 C34 1.366(5) . ?
C34 C35 1.359(5) . ?
C35 C36 1.386(4) . ?
C37 C42 1.375(4) . ?
C37 C38 1.387(3) . ?
C37 P4 1.806(2) . ?
C38 C39 1.382(4) . ?
C39 C40 1.363(5) . ?
C40 C41 1.360(5) . ?
C41 C42 1.388(4) . ?
C43 C44 1.371(4) . ?
C43 C48 1.382(4) . ?
C43 P4 1.805(2) . ?
C44 C45 1.385(5) . ?
C45 C46 1.362(6) . ?
C46 C47 1.344(6) . ?
C47 C48 1.394(4) . ?
N1 P1 1.583(2) . ?
N1 P2 1.586(2) . ?
N2 P3 1.589(2) . ?
N2 P4 1.592(2) . ?
O1 P1 1.5148(16) . ?
O1 Er1 2.2376(15) . ?
O2 P2 1.5112(17) . ?
O2 Er1 2.2131(15) . ?
O3 P3 1.5187(15) . ?
O3 Er2 2.2550(14) . ?
O4 P4 1.5198(15) . ?
O4 Er2 2.2427(14) . ?
Er1 O2 2.2131(15) 3_565 ?
Er1 O2 2.2131(15) 2_665 ?
Er1 O1 2.2376(15) 3_565 ?
Er1 O1 2.2376(15) 2_665 ?
Er2 O4 2.2427(14) 2 ?
Er2 O4 2.2427(14) 3 ?
Er2 O3 2.2550(14) 3 ?
Er2 O3 2.2550(14) 2 ?
