#------------------------------------------------------------------------------
#$Date: 2016-03-22 12:15:05 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178943 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/72/4117269.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_4117269
loop_
_publ_author_name
'Yan-Zhen Zheng'
'Marco Evangelisti'
'Floriana Tuna'
'Richard E. P. Winpenny'
_publ_section_title
;
 Co-Ln Mixed-Metal Phosphonate Grids and Cages as Molecular Magnetic
 Refrigerants
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1057
_journal_page_last               1065
_journal_paper_doi               10.1021/ja208367k
_journal_volume                  134
_journal_year                    2012
_chemical_formula_sum            'C104 H214 Co6 Er8 N0 O62 P6'
_chemical_formula_weight         4334.23
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_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                 105.356(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   29.342(4)
_cell_length_b                   17.0426(17)
_cell_length_c                   34.304(3)
_cell_measurement_temperature    100(2)
_cell_volume                     16542(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.1083
_diffrn_reflns_av_sigmaI/netI    0.0905
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            49319
_diffrn_reflns_theta_full        23.25
_diffrn_reflns_theta_max         23.25
_diffrn_reflns_theta_min         1.73
_exptl_absorpt_coefficient_mu    4.727
_exptl_absorpt_correction_T_max  0.4516
_exptl_absorpt_correction_T_min  0.1884
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.740
_exptl_crystal_description       plate
_exptl_crystal_F_000             8520
_exptl_crystal_size_max          0.53
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.20
_refine_diff_density_max         2.420
_refine_diff_density_min         -2.113
_refine_diff_density_rms         0.244
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.169
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     911
_refine_ls_number_reflns         11763
_refine_ls_number_restraints     1073
_refine_ls_restrained_S_all      1.140
_refine_ls_R_factor_all          0.1117
_refine_ls_R_factor_gt           0.0887
_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)+(0.0484P)²+992.4385P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1767
_refine_ls_wR_factor_ref         0.1870
_reflns_number_gt                9625
_reflns_number_total             11763
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja208367k_si_002.cif
_cod_data_source_block           c
_cod_database_code               4117269
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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 0.50525(3) 0.52782(5) 0.19611(2) 0.0224(2) Uani 1 1 d U . .
Er2 Er 0.38611(3) 0.80293(5) 0.27481(2) 0.0221(2) Uani 1 1 d U . .
Er3 Er 0.39014(3) 0.79608(5) 0.15925(2) 0.0207(2) Uani 1 1 d U A .
Er4 Er 0.45906(3) 0.76422(5) 0.08073(2) 0.0270(2) Uani 1 1 d U A .
Co1 Co 0.44403(8) 0.66413(13) 0.23304(6) 0.0174(5) Uani 1 1 d U . .
Co2 Co 0.52295(10) 0.62597(19) 0.04838(8) 0.0468(8) Uani 1 1 d U A .
Co3 Co 0.57777(8) 0.75061(13) 0.11159(6) 0.0196(5) Uani 1 1 d U . .
P1 P 0.40615(16) 0.6268(3) 0.13617(13) 0.0239(9) Uani 1 1 d U . .
P2 P 0.39335(16) 0.6351(3) 0.30564(13) 0.0230(10) Uani 1 1 d U . .
P3 P 0.50895(15) 0.8620(3) 0.15381(13) 0.0191(9) Uani 1 1 d U A .
O1 O 0.5025(4) 0.6616(6) 0.2118(3) 0.020(2) Uani 1 1 d U . .
H1A H 0.5046 0.7005 0.1905 0.024 Uiso 1 1 calc R . .
O2 O 0.4534(4) 0.5417(6) 0.2366(3) 0.023(2) Uani 1 1 d U . .
H2D H 0.4237 0.5102 0.2279 0.027 Uiso 1 1 calc R . .
O3 O 0.4288(4) 0.7843(6) 0.2265(3) 0.0200(18) Uani 1 1 d U A .
H3D H 0.4585 0.8161 0.2333 0.024 Uiso 1 1 calc R . .
O4 O 0.5191(4) 0.6724(7) 0.1010(4) 0.0281(19) Uani 1 1 d U . .
H4D H 0.5173 0.6355 0.1232 0.034 Uiso 1 1 calc R . .
O5 O 0.3968(4) 0.6623(7) 0.1749(3) 0.0214(18) Uani 1 1 d U A .
O6 O 0.4111(4) 0.6993(7) 0.1112(3) 0.0258(17) Uani 1 1 d U A .
O7 O 0.4475(4) 0.5703(7) 0.1435(3) 0.028(2) Uani 1 1 d U A .
O8 O 0.3919(4) 0.6676(7) 0.2627(3) 0.0218(18) Uani 1 1 d U A .
O9 O 0.3943(4) 0.7125(7) 0.3299(3) 0.023(2) Uani 1 1 d U . .
O10 O 0.4579(4) 0.8289(7) 0.1451(3) 0.0273(18) Uani 1 1 d U . .
O11 O 0.5245(4) 0.8317(7) 0.1169(3) 0.0254(18) Uani 1 1 d U . .
O12 O 0.3941(4) 0.8379(7) 0.0561(3) 0.030(2) Uani 1 1 d U . .
O13 O 0.3507(5) 0.8466(8) 0.0993(4) 0.037(2) Uani 1 1 d U . .
O14 O 0.3829(4) 0.9197(7) 0.1807(3) 0.030(2) Uani 1 1 d U . .
O15 O 0.3782(4) 0.9220(7) 0.2431(3) 0.030(2) Uani 1 1 d U . .
O16 O 0.3207(4) 0.7809(8) 0.1737(4) 0.037(2) Uani 1 1 d U . .
O17 O 0.3126(4) 0.7878(8) 0.2361(4) 0.039(2) Uani 1 1 d U . .
O18 O 0.3573(5) 0.8666(8) 0.3191(4) 0.040(3) Uani 1 1 d U . .
O19 O 0.4731(15) 0.4075(19) 0.1850(13) 0.063(4) Uani 0.481(15) 1 d PU A 1
O20 O 0.5048(14) 0.437(2) 0.1448(12) 0.063(4) Uani 0.481(15) 1 d PU A 1
C48 C 0.4729(15) 0.390(2) 0.1541(13) 0.068(4) Uani 0.481(15) 1 d PDU A 1
C49 C 0.4574(11) 0.3128(19) 0.1326(10) 0.077(6) Uani 0.481(15) 1 d PDU A 1
C50 C 0.4931(17) 0.249(2) 0.1517(15) 0.093(9) Uani 0.481(15) 1 d PDU A 1
H50A H 0.5249 0.2667 0.1517 0.140 Uiso 0.481(15) 1 calc PR A 1
H50B H 0.4855 0.2007 0.1362 0.140 Uiso 0.481(15) 1 calc PR A 1
H50C H 0.4918 0.2402 0.1796 0.140 Uiso 0.481(15) 1 calc PR A 1
C51 C 0.4084(13) 0.292(3) 0.1374(15) 0.086(9) Uani 0.481(15) 1 d PDU A 1
H51A H 0.3980 0.2418 0.1239 0.129 Uiso 0.481(15) 1 calc PR A 1
H51B H 0.3859 0.3332 0.1251 0.129 Uiso 0.481(15) 1 calc PR A 1
H51C H 0.4098 0.2874 0.1662 0.129 Uiso 0.481(15) 1 calc PR A 1
C52 C 0.4553(18) 0.322(3) 0.0878(10) 0.081(9) Uani 0.481(15) 1 d PDU A 1
H52A H 0.4874 0.3286 0.0848 0.122 Uiso 0.481(15) 1 calc PR A 1
H52B H 0.4365 0.3690 0.0771 0.122 Uiso 0.481(15) 1 calc PR A 1
H52C H 0.4406 0.2760 0.0729 0.122 Uiso 0.481(15) 1 calc PR A 1
O2W O 0.5704(17) 0.400(2) 0.2251(13) 0.087(8) Uani 0.481(15) 1 d PU A 1
H2WA H 0.6006 0.4046 0.2202 0.104 Uiso 0.481(15) 1 d PR A 1
H2WB H 0.5617 0.3533 0.2368 0.104 Uiso 0.481(15) 1 d PR A 1
O19' O 0.5477(14) 0.4187(18) 0.2126(11) 0.075(5) Uani 0.519(15) 1 d PDU A 2
O20' O 0.5215(14) 0.4194(18) 0.1543(10) 0.068(4) Uani 0.519(15) 1 d PDU A 2
C48' C 0.5298(14) 0.3740(18) 0.1839(9) 0.075(4) Uani 0.519(15) 1 d PDU A 2
C49' C 0.5425(11) 0.2875(18) 0.1876(8) 0.089(6) Uani 0.519(15) 1 d PDU A 2
C50' C 0.5347(19) 0.256(2) 0.1449(11) 0.101(8) Uani 0.519(15) 1 d PDU A 2
H50D H 0.5401 0.1997 0.1458 0.151 Uiso 0.519(15) 1 calc PR A 2
H50E H 0.5569 0.2820 0.1320 0.151 Uiso 0.519(15) 1 calc PR A 2
H50F H 0.5022 0.2677 0.1294 0.151 Uiso 0.519(15) 1 calc PR A 2
C51' C 0.5099(17) 0.249(3) 0.2096(14) 0.104(9) Uani 0.519(15) 1 d PDU A 2
H51D H 0.5094 0.1924 0.2052 0.156 Uiso 0.519(15) 1 calc PR A 2
H51E H 0.4779 0.2703 0.1992 0.156 Uiso 0.519(15) 1 calc PR A 2
H51F H 0.5212 0.2602 0.2386 0.156 Uiso 0.519(15) 1 calc PR A 2
C52' C 0.5939(12) 0.283(3) 0.2115(15) 0.110(10) Uani 0.519(15) 1 d PDU A 2
H52D H 0.6049 0.2284 0.2114 0.165 Uiso 0.519(15) 1 calc PR A 2
H52E H 0.5969 0.2992 0.2395 0.165 Uiso 0.519(15) 1 calc PR A 2
H52F H 0.6130 0.3170 0.1992 0.165 Uiso 0.519(15) 1 calc PR A 2
O2W' O 0.4525(14) 0.4134(17) 0.1936(11) 0.063(5) Uani 0.519(15) 1 d PU A 2
H2WC H 0.4265 0.4207 0.1996 0.076 Uiso 0.519(15) 1 d PR A 2
H2WD H 0.4580 0.3691 0.1836 0.076 Uiso 0.519(15) 1 d PR A 2
O22 O 0.4352(4) 0.5821(7) 0.3234(3) 0.027(2) Uani 1 1 d U . .
O23 O 0.4782(5) 0.6369(10) -0.0078(4) 0.054(3) Uani 1 1 d U . .
O24 O 0.4341(5) 0.6762(8) 0.0309(4) 0.042(3) Uani 1 1 d U . .
O25 O 0.5857(5) 0.6057(9) 0.0393(4) 0.050(3) Uani 1 1 d U . .
O26 O 0.6248(4) 0.6749(8) 0.0928(4) 0.039(3) Uani 1 1 d U . .
O27 O 0.5418(5) 0.7596(9) 0.0468(4) 0.052(2) Uani 1 1 d U . .
O28 O 0.4793(5) 0.8334(10) 0.0297(4) 0.052(3) Uani 1 1 d U . .
O29 O 0.6276(5) 0.8374(8) 0.1160(4) 0.048(3) Uani 1 1 d U . .
O30 O 0.5394(4) 0.8341(6) 0.1940(3) 0.023(2) Uani 1 1 d U . .
O1W O 0.4964(5) 0.5072(9) 0.0576(4) 0.058(3) Uani 1 1 d U . .
H31D H 0.4747 0.5000 0.0695 0.069 Uiso 1 1 d R A .
H31E H 0.5104 0.4674 0.0507 0.069 Uiso 1 1 d R . .
C1 C 0.3535(7) 0.5748(13) 0.1102(6) 0.038(3) Uani 1 1 d U A .
C2 C 0.3117(7) 0.6308(14) 0.0969(7) 0.053(5) Uani 1 1 d U . .
H2A H 0.2834 0.6012 0.0830 0.079 Uiso 1 1 calc R A .
H2B H 0.3186 0.6702 0.0785 0.079 Uiso 1 1 calc R . .
H2C H 0.3061 0.6569 0.1207 0.079 Uiso 1 1 calc R . .
C3 C 0.3618(7) 0.5314(13) 0.0737(6) 0.044(5) Uani 1 1 d U . .
H3A H 0.3334 0.5015 0.0603 0.067 Uiso 1 1 calc R A .
H3B H 0.3886 0.4954 0.0827 0.067 Uiso 1 1 calc R . .
H3C H 0.3687 0.5694 0.0546 0.067 Uiso 1 1 calc R . .
C4 C 0.3425(8) 0.5112(14) 0.1401(6) 0.055(5) Uani 1 1 d U . .
H4A H 0.3144 0.4811 0.1263 0.082 Uiso 1 1 calc R A .
H4B H 0.3368 0.5374 0.1638 0.082 Uiso 1 1 calc R . .
H4C H 0.3696 0.4756 0.1488 0.082 Uiso 1 1 calc R . .
C5 C 0.3389(7) 0.5806(12) 0.3016(6) 0.038(3) Uani 1 1 d U A .
C6 C 0.3273(8) 0.5338(14) 0.2635(6) 0.054(5) Uani 1 1 d U . .
H6A H 0.2980 0.5046 0.2613 0.082 Uiso 1 1 calc R A .
H6B H 0.3531 0.4970 0.2640 0.082 Uiso 1 1 calc R . .
H6C H 0.3233 0.5692 0.2403 0.082 Uiso 1 1 calc R . .
C7 C 0.2995(7) 0.6404(13) 0.3025(7) 0.046(4) Uani 1 1 d U . .
H7A H 0.2702 0.6123 0.3019 0.069 Uiso 1 1 calc R A .
H7B H 0.2943 0.6750 0.2789 0.069 Uiso 1 1 calc R . .
H7C H 0.3091 0.6718 0.3273 0.069 Uiso 1 1 calc R . .
C8 C 0.3454(8) 0.5217(12) 0.3380(6) 0.046(5) Uani 1 1 d U . .
H8A H 0.3154 0.4949 0.3364 0.069 Uiso 1 1 calc R A .
H8B H 0.3553 0.5507 0.3636 0.069 Uiso 1 1 calc R . .
H8C H 0.3697 0.4829 0.3368 0.069 Uiso 1 1 calc R . .
C9 C 0.5065(7) 0.9670(10) 0.1527(5) 0.029(3) Uani 1 1 d U . .
C10 C 0.4626(7) 0.9947(11) 0.1190(5) 0.034(4) Uani 1 1 d U A .
H10A H 0.4611 1.0522 0.1189 0.052 Uiso 1 1 calc R . .
H10B H 0.4339 0.9733 0.1243 0.052 Uiso 1 1 calc R . .
H10C H 0.4653 0.9762 0.0927 0.052 Uiso 1 1 calc R . .
C11 C 0.5533(7) 1.0019(12) 0.1474(6) 0.040(4) Uani 1 1 d U A .
H11A H 0.5517 1.0593 0.1479 0.061 Uiso 1 1 calc R . .
H11B H 0.5580 0.9847 0.1215 0.061 Uiso 1 1 calc R . .
H11C H 0.5798 0.9838 0.1695 0.061 Uiso 1 1 calc R . .
C12 C 0.4992(7) 0.9963(11) 0.1936(6) 0.038(4) Uani 1 1 d U A .
H12A H 0.4984 1.0538 0.1937 0.056 Uiso 1 1 calc R . .
H12B H 0.5254 0.9779 0.2159 0.056 Uiso 1 1 calc R . .
H12C H 0.4693 0.9757 0.1970 0.056 Uiso 1 1 calc R . .
C13 C 0.3729(5) 0.9539(8) 0.2100(4) 0.029(3) Uani 1 1 d DU A .
C14 C 0.3527(4) 1.0364(8) 0.2030(3) 0.034(3) Uani 1 1 d DU . .
C15 C 0.3065(5) 1.0336(12) 0.1702(5) 0.055(5) Uani 1 1 d DU A .
H15A H 0.2928 1.0864 0.1659 0.083 Uiso 1 1 calc R . .
H15B H 0.2844 0.9982 0.1785 0.083 Uiso 1 1 calc R . .
H15C H 0.3123 1.0144 0.1450 0.083 Uiso 1 1 calc R . .
C16 C 0.3874(6) 1.0890(9) 0.1899(6) 0.058(5) Uani 1 1 d DU A .
H16A H 0.3748 1.1426 0.1861 0.087 Uiso 1 1 calc R . .
H16B H 0.3923 1.0696 0.1645 0.087 Uiso 1 1 calc R . .
H16C H 0.4175 1.0891 0.2108 0.087 Uiso 1 1 calc R . .
C17 C 0.3437(6) 1.0673(10) 0.2416(5) 0.047(5) Uani 1 1 d DU A .
H17A H 0.3314 1.1209 0.2373 0.070 Uiso 1 1 calc R . .
H17B H 0.3734 1.0672 0.2631 0.070 Uiso 1 1 calc R . .
H17C H 0.3206 1.0336 0.2495 0.070 Uiso 1 1 calc R . .
C18 C 0.2948(7) 0.7820(12) 0.1975(6) 0.036(3) Uani 1 1 d U A .
C19 C 0.2422(7) 0.7786(13) 0.1812(7) 0.046(3) Uani 1 1 d U . .
C20 C 0.2298(8) 0.6925(14) 0.1800(8) 0.063(5) Uani 1 1 d U A .
H20A H 0.2431 0.6658 0.1603 0.094 Uiso 1 1 calc R . .
H20B H 0.1953 0.6866 0.1721 0.094 Uiso 1 1 calc R . .
H20C H 0.2427 0.6694 0.2068 0.094 Uiso 1 1 calc R . .
C21 C 0.2271(8) 0.8153(16) 0.1404(7) 0.067(6) Uani 1 1 d U A .
H21A H 0.2424 0.7883 0.1221 0.100 Uiso 1 1 calc R . .
H21B H 0.2362 0.8707 0.1424 0.100 Uiso 1 1 calc R . .
H21C H 0.1927 0.8109 0.1300 0.100 Uiso 1 1 calc R . .
C22 C 0.2185(8) 0.8223(16) 0.2091(8) 0.069(6) Uani 1 1 d U A .
H22A H 0.1841 0.8202 0.1979 0.103 Uiso 1 1 calc R . .
H22B H 0.2289 0.8771 0.2115 0.103 Uiso 1 1 calc R . .
H22C H 0.2271 0.7977 0.2359 0.103 Uiso 1 1 calc R . .
C23 C 0.3575(7) 0.8584(12) 0.0653(5) 0.035(3) Uani 1 1 d U A .
C24 C 0.3195(7) 0.9067(13) 0.0350(6) 0.041(3) Uani 1 1 d U . .
C25 C 0.3281(8) 0.9033(15) -0.0065(6) 0.051(5) Uani 1 1 d U A .
H25A H 0.3245 0.8492 -0.0164 0.077 Uiso 1 1 calc R . .
H25B H 0.3602 0.9217 -0.0049 0.077 Uiso 1 1 calc R . .
H25C H 0.3052 0.9370 -0.0251 0.077 Uiso 1 1 calc R . .
C26 C 0.2727(8) 0.8799(17) 0.0339(7) 0.066(5) Uani 1 1 d U A .
H26A H 0.2686 0.8259 0.0239 0.099 Uiso 1 1 calc R . .
H26B H 0.2493 0.9138 0.0158 0.099 Uiso 1 1 calc R . .
H26C H 0.2681 0.8820 0.0611 0.099 Uiso 1 1 calc R . .
C27 C 0.3290(10) 0.9914(14) 0.0504(7) 0.066(6) Uani 1 1 d U A .
H27A H 0.3234 0.9958 0.0772 0.099 Uiso 1 1 calc R . .
H27B H 0.3078 1.0272 0.0317 0.099 Uiso 1 1 calc R . .
H27C H 0.3619 1.0053 0.0521 0.099 Uiso 1 1 calc R . .
C28 C 0.5206(7) 0.8139(12) 0.0274(5) 0.056(3) Uani 1 1 d DU A .
C29 C 0.5458(6) 0.8655(8) 0.0036(4) 0.076(4) Uani 1 1 d DU . .
C30 C 0.5895(8) 0.8244(15) -0.0014(9) 0.116(7) Uani 1 1 d DU A .
H30A H 0.5803 0.7830 -0.0218 0.174 Uiso 1 1 calc R . .
H30B H 0.6067 0.8013 0.0245 0.174 Uiso 1 1 calc R . .
H30C H 0.6098 0.8624 -0.0101 0.174 Uiso 1 1 calc R . .
C31 C 0.5131(9) 0.8826(11) -0.0376(5) 0.111(8) Uani 1 1 d DU A .
H31A H 0.5016 0.8331 -0.0513 0.167 Uiso 1 1 calc R . .
H31B H 0.5303 0.9121 -0.0538 0.167 Uiso 1 1 calc R . .
H31C H 0.4862 0.9137 -0.0345 0.167 Uiso 1 1 calc RD . .
C32 C 0.5603(9) 0.9420(9) 0.0258(8) 0.100(7) Uani 1 1 d DU A .
H32A H 0.5748 0.9763 0.0095 0.151 Uiso 1 1 calc R . .
H32B H 0.5831 0.9314 0.0518 0.151 Uiso 1 1 calc R . .
H32C H 0.5324 0.9678 0.0305 0.151 Uiso 1 1 calc R . .
C33 C 0.6521(8) 0.8691(12) 0.1469(6) 0.056(4) Uani 1 1 d DU . .
C34 C 0.6975(8) 0.9085(10) 0.1459(4) 0.072(4) Uani 1 1 d DU . .
C36 C 0.6990(8) 0.9278(15) 0.1046(7) 0.093(7) Uani 1 1 d DU A .
H36A H 0.7235 0.9674 0.1055 0.140 Uiso 1 1 calc R . .
H36B H 0.6682 0.9484 0.0895 0.140 Uiso 1 1 calc R . .
H36C H 0.7063 0.8803 0.0913 0.140 Uiso 1 1 calc R . .
C37 C 0.7386(7) 0.8584(16) 0.1634(8) 0.103(7) Uani 1 1 d DU A .
H37A H 0.7677 0.8864 0.1630 0.154 Uiso 1 1 calc R . .
H37B H 0.7363 0.8100 0.1475 0.154 Uiso 1 1 calc R . .
H37C H 0.7393 0.8452 0.1914 0.154 Uiso 1 1 calc R . .
C38 C 0.6232(6) 0.6360(12) 0.0612(5) 0.049(3) Uani 1 1 d DU A .
C39 C 0.6689(5) 0.6279(9) 0.0490(4) 0.063(4) Uani 1 1 d DU . .
C40 C 0.7012(7) 0.5722(14) 0.0777(7) 0.097(7) Uani 1 1 d DU A .
H40A H 0.7285 0.5596 0.0674 0.145 Uiso 1 1 calc R . .
H40B H 0.6840 0.5238 0.0800 0.145 Uiso 1 1 calc R . .
H40C H 0.7122 0.5968 0.1044 0.145 Uiso 1 1 calc R . .
C41 C 0.6588(8) 0.5967(15) 0.0067(5) 0.089(7) Uani 1 1 d DU A .
H41A H 0.6532 0.6405 -0.0124 0.134 Uiso 1 1 calc R . .
H41B H 0.6307 0.5631 0.0013 0.134 Uiso 1 1 calc R . .
H41C H 0.6859 0.5659 0.0037 0.134 Uiso 1 1 calc R . .
C42 C 0.6924(8) 0.7068(13) 0.0513(8) 0.103(7) Uani 1 1 d DU A .
H42A H 0.6694 0.7480 0.0523 0.154 Uiso 1 1 calc R . .
H42B H 0.7042 0.7144 0.0274 0.154 Uiso 1 1 calc R . .
H42C H 0.7188 0.7095 0.0757 0.154 Uiso 1 1 calc R . .
C43 C 0.4393(7) 0.6605(13) -0.0033(6) 0.044(3) Uani 1 1 d U A .
C44 C 0.3970(7) 0.6703(14) -0.0418(6) 0.046(3) Uani 1 1 d U . .
C45 C 0.4013(9) 0.7540(14) -0.0573(7) 0.058(5) Uani 1 1 d U A .
H45A H 0.3989 0.7919 -0.0364 0.088 Uiso 1 1 calc R . .
H45B H 0.3757 0.7634 -0.0818 0.088 Uiso 1 1 calc R . .
H45C H 0.4318 0.7600 -0.0634 0.088 Uiso 1 1 calc R . .
C46 C 0.4001(8) 0.6084(15) -0.0726(6) 0.058(6) Uani 1 1 d U A .
H46A H 0.4316 0.6095 -0.0772 0.087 Uiso 1 1 calc R . .
H46B H 0.3762 0.6189 -0.0980 0.087 Uiso 1 1 calc R . .
H46C H 0.3944 0.5566 -0.0624 0.087 Uiso 1 1 calc R . .
C47 C 0.3526(7) 0.6656(15) -0.0278(6) 0.054(5) Uani 1 1 d U A .
H47A H 0.3532 0.7064 -0.0075 0.082 Uiso 1 1 calc R . .
H47B H 0.3507 0.6139 -0.0158 0.082 Uiso 1 1 calc R . .
H47C H 0.3250 0.6733 -0.0509 0.082 Uiso 1 1 calc R . .
C35 C 0.7048(9) 0.9817(13) 0.1693(8) 0.104(7) Uani 1 1 d DU A .
H35A H 0.7323 1.0094 0.1650 0.155 Uiso 1 1 calc R . .
H35B H 0.7101 0.9696 0.1981 0.155 Uiso 1 1 calc R . .
H35C H 0.6767 1.0150 0.1604 0.155 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'
Co Co 0.3494 0.9721 '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
O19' Er1 O22 89.5(12) . 2_655
O19' Er1 O7 136.6(8) . .
O22 Er1 O7 96.3(4) 2_655 .
O19' Er1 O19 57.5(14) . .
O22 Er1 O19 130.8(11) 2_655 .
O7 Er1 O19 87.9(11) . .
O19' Er1 O20 62.0(13) . .
O22 Er1 O20 84.0(11) 2_655 .
O7 Er1 O20 75.8(10) . .
O19 Er1 O20 49.5(15) . .
O19' Er1 O2 73.9(8) . 2_655
O22 Er1 O2 90.7(4) 2_655 2_655
O7 Er1 O2 148.5(4) . 2_655
O19 Er1 O2 110.4(12) . 2_655
O20 Er1 O2 135.6(10) . 2_655
O19' Er1 O2 110.1(12) . .
O22 Er1 O2 145.6(4) 2_655 .
O7 Er1 O2 88.5(4) . .
O19 Er1 O2 83.3(11) . .
O20 Er1 O2 129.9(11) . .
O2 Er1 O2 69.4(4) 2_655 .
O19' Er1 O1 143.4(8) . .
O22 Er1 O1 75.2(4) 2_655 .
O7 Er1 O1 78.9(4) . .
O19 Er1 O1 152.4(11) . .
O20 Er1 O1 145.1(10) . .
O2 Er1 O1 73.3(4) 2_655 .
O2 Er1 O1 72.4(4) . .
O19' Er1 O2W' 69.8(13) . .
O22 Er1 O2W' 148.0(9) 2_655 .
O7 Er1 O2W' 83.9(9) . .
O19 Er1 O2W' 17.4(11) . .
O20 Er1 O2W' 64.9(14) . .
O2 Er1 O2W' 105.8(9) 2_655 .
O2 Er1 O2W' 66.4(9) . .
O1 Er1 O2W' 135.5(9) . .
O19' Er1 O20' 48.7(11) . .
O22 Er1 O20' 81.3(10) 2_655 .
O7 Er1 O20' 89.7(9) . .
O19 Er1 O20' 49.7(15) . .
O20 Er1 O20' 13.9(12) . .
O2 Er1 O20' 121.7(8) 2_655 .
O2 Er1 O20' 133.0(10) . .
O1 Er1 O20' 152.3(9) . .
O2W' Er1 O20' 66.7(13) . .
O19' Er1 C48' 26.0(6) . .
O22 Er1 C48' 95.2(9) 2_655 .
O7 Er1 C48' 110.7(7) . .
O19 Er1 C48' 39.5(13) . .
O20 Er1 C48' 38.1(12) . .
O2 Er1 C48' 99.1(7) 2_655 .
O2 Er1 C48' 115.0(9) . .
O1 Er1 C48' 167.4(9) . .
O2W' Er1 C48' 55.8(12) . .
O20' Er1 C48' 26.6(4) . .
O19' Er1 C48 61.3(12) . .
O22 Er1 C48 112.3(10) 2_655 .
O7 Er1 C48 76.9(9) . .
O19 Er1 C48 22.1(14) . .
O20 Er1 C48 28.5(14) . .
O2 Er1 C48 128.2(9) 2_655 .
O2 Er1 C48 102.0(10) . .
O1 Er1 C48 155.3(9) . .
O2W' Er1 C48 36.4(12) . .
O20' Er1 C48 32.7(13) . .
C48' Er1 C48 36.3(11) . .
O18 Er2 O17 88.9(5) . .
O18 Er2 O30 93.3(5) . 2_655
O17 Er2 O30 170.2(4) . 2_655
O18 Er2 O15 83.2(4) . .
O17 Er2 O15 81.9(5) . .
O30 Er2 O15 88.8(4) 2_655 .
O18 Er2 O3 157.6(5) . .
O17 Er2 O3 100.2(4) . .
O30 Er2 O3 74.5(4) 2_655 .
O15 Er2 O3 77.9(4) . .
O18 Er2 O8 131.3(4) . .
O17 Er2 O8 83.4(4) . .
O30 Er2 O8 102.2(4) 2_655 .
O15 Er2 O8 142.0(4) . .
O3 Er2 O8 70.5(4) . .
O18 Er2 O9 75.6(4) . .
O17 Er2 O9 105.9(4) . .
O30 Er2 O9 83.9(4) 2_655 .
O15 Er2 O9 157.1(4) . .
O3 Er2 O9 120.5(4) . .
O8 Er2 O9 60.9(4) . .
O18 Er2 P2 103.2(3) . .
O17 Er2 P2 93.8(3) . .
O30 Er2 P2 95.0(3) 2_655 .
O15 Er2 P2 172.3(3) . .
O3 Er2 P2 96.7(3) . .
O8 Er2 P2 30.5(3) . .
O9 Er2 P2 30.5(3) . .
O18 Er2 Co1 161.1(3) . .
O17 Er2 Co1 100.3(3) . .
O30 Er2 Co1 80.5(3) 2_655 .
O15 Er2 Co1 114.3(3) . .
O3 Er2 Co1 36.7(3) . .
O8 Er2 Co1 35.6(3) . .
O9 Er2 Co1 85.9(3) . .
P2 Er2 Co1 60.04(9) . .
O16 Er3 O10 172.2(4) . .
O16 Er3 O13 88.2(5) . .
O10 Er3 O13 88.8(5) . .
O16 Er3 O14 82.3(5) . .
O10 Er3 O14 90.1(4) . .
O13 Er3 O14 82.5(4) . .
O16 Er3 O3 90.2(4) . .
O10 Er3 O3 90.5(4) . .
O13 Er3 O3 162.1(4) . .
O14 Er3 O3 79.6(4) . .
O16 Er3 O5 82.1(4) . .
O10 Er3 O5 105.5(4) . .
O13 Er3 O5 125.1(4) . .
O14 Er3 O5 147.5(4) . .
O3 Er3 O5 72.2(4) . .
O16 Er3 O6 117.6(4) . .
O10 Er3 O6 68.8(4) . .
O13 Er3 O6 78.9(4) . .
O14 Er3 O6 152.0(4) . .
O3 Er3 O6 117.3(4) . .
O5 Er3 O6 59.5(4) . .
O16 Er3 P1 99.2(3) . .
O10 Er3 P1 88.5(3) . .
O13 Er3 P1 101.6(3) . .
O14 Er3 P1 175.6(3) . .
O3 Er3 P1 96.2(3) . .
O5 Er3 P1 29.7(3) . .
O6 Er3 P1 29.9(3) . .
O16 Er3 Co1 91.7(3) . .
O10 Er3 Co1 93.5(3) . .
O13 Er3 Co1 161.5(3) . .
O14 Er3 Co1 115.7(3) . .
O3 Er3 Co1 36.4(3) . .
O5 Er3 Co1 36.9(3) . .
O6 Er3 Co1 84.8(3) . .
P1 Er3 Co1 60.15(9) . .
O16 Er3 Er4 145.6(3) . .
O10 Er3 Er4 38.3(3) . .
O13 Er3 Er4 69.5(3) . .
O14 Er3 Er4 118.4(3) . .
O3 Er3 Er4 119.0(3) . .
O5 Er3 Er4 89.7(3) . .
O6 Er3 Er4 34.7(3) . .
P1 Er3 Er4 62.38(9) . .
Co1 Er3 Er4 101.56(4) . .
O24 Er4 O12 90.8(5) . .
O24 Er4 O6 84.7(5) . .
O12 Er4 O6 82.9(4) . .
O24 Er4 O11 143.3(4) . .
O12 Er4 O11 115.3(4) . .
O6 Er4 O11 122.0(4) . .
O24 Er4 O28 82.0(5) . .
O12 Er4 O28 78.1(5) . .
O6 Er4 O28 156.6(4) . .
O11 Er4 O28 79.0(5) . .
O24 Er4 O4 81.2(4) . .
O12 Er4 O4 171.2(4) . .
O6 Er4 O4 92.7(4) . .
O11 Er4 O4 73.5(4) . .
O28 Er4 O4 104.1(5) . .
O24 Er4 O10 153.8(5) . .
O12 Er4 O10 82.9(4) . .
O6 Er4 O10 69.3(4) . .
O11 Er4 O10 60.2(4) . .
O28 Er4 O10 121.0(5) . .
O4 Er4 O10 102.8(4) . .
O24 Er4 P3 168.9(3) . .
O12 Er4 P3 100.3(3) . .
O6 Er4 P3 96.3(3) . .
O11 Er4 P3 29.7(3) . .
O28 Er4 P3 100.4(4) . .
O4 Er4 P3 87.8(3) . .
O10 Er4 P3 30.6(3) . .
O24 Er4 Co3 107.1(3) . .
O12 Er4 Co3 149.1(3) . .
O6 Er4 Co3 122.8(3) . .
O11 Er4 Co3 38.6(3) . .
O28 Er4 Co3 79.7(3) . .
O4 Er4 Co3 38.8(3) . .
O10 Er4 Co3 90.4(3) . .
P3 Er4 Co3 63.08(9) . .
O24 Er4 Co2 51.8(3) . .
O12 Er4 Co2 138.9(3) . .
O6 Er4 Co2 106.2(3) . .
O11 Er4 Co2 94.0(3) . .
O28 Er4 Co2 80.3(4) . .
O4 Er4 Co2 35.4(3) . .
O10 Er4 Co2 138.0(3) . .
P3 Er4 Co2 117.72(10) . .
Co3 Er4 Co2 55.77(6) . .
O24 Er4 Er3 120.4(4) . .
O12 Er4 Er3 68.4(3) . .
O6 Er4 Er3 39.5(3) . .
O11 Er4 Er3 94.1(3) . .
O28 Er4 Er3 138.8(4) . .
O4 Er4 Er3 112.8(3) . .
O10 Er4 Er3 34.0(3) . .
P3 Er4 Er3 64.48(8) . .
Co3 Er4 Er3 119.05(4) . .
Co2 Er4 Er3 140.93(7) . .
O1 Co1 O8 171.6(4) . .
O1 Co1 O3 99.2(4) . .
O8 Co1 O3 81.9(4) . .
O1 Co1 O2 83.6(4) . .
O8 Co1 O2 96.0(4) . .
O3 Co1 O2 175.1(4) . .
O1 Co1 O5 93.8(4) . .
O8 Co1 O5 94.6(4) . .
O3 Co1 O5 81.0(4) . .
O2 Co1 O5 94.7(4) . .
O1 Co1 O1 79.9(5) . 2_655
O8 Co1 O1 91.7(4) . 2_655
O3 Co1 O1 101.7(4) . 2_655
O2 Co1 O1 82.7(4) . 2_655
O5 Co1 O1 173.4(4) . 2_655
O1 Co1 Er1 43.0(3) . .
O8 Co1 Er1 138.2(3) . .
O3 Co1 Er1 138.6(3) . .
O2 Co1 Er1 42.7(3) . .
O5 Co1 Er1 85.2(3) . .
O1 Co1 Er1 88.8(3) 2_655 .
O1 Co1 Er1 89.4(3) . 2_655
O8 Co1 Er1 84.7(3) . 2_655
O3 Co1 Er1 141.6(3) . 2_655
O2 Co1 Er1 42.0(3) . 2_655
O5 Co1 Er1 136.0(3) . 2_655
O1 Co1 Er1 42.9(3) 2_655 2_655
Er1 Co1 Er1 67.90(5) . 2_655
O1 Co1 Er2 136.1(3) . .
O8 Co1 Er2 42.0(3) . .
O3 Co1 Er2 42.1(3) . .
O2 Co1 Er2 136.9(3) . .
O5 Co1 Er2 97.5(3) . .
O1 Co1 Er2 88.4(3) 2_655 .
Er1 Co1 Er2 177.24(7) . .
Er1 Co1 Er2 110.03(6) 2_655 .
O1 Co1 Er3 91.0(3) . .
O8 Co1 Er3 95.1(3) . .
O3 Co1 Er3 40.4(3) . .
O2 Co1 Er3 135.9(3) . .
O5 Co1 Er3 41.8(3) . .
O1 Co1 Er3 139.4(3) 2_655 .
Er1 Co1 Er3 111.07(6) . .
Er1 Co1 Er3 177.74(8) 2_655 .
Er2 Co1 Er3 71.07(5) . .
O25 Co2 O4 119.2(5) . .
O25 Co2 O23 105.2(6) . .
O4 Co2 O23 129.9(5) . .
O25 Co2 O1W 103.8(6) . .
O4 Co2 O1W 97.3(5) . .
O23 Co2 O1W 93.2(6) . .
O25 Co2 O27 86.1(6) . .
O4 Co2 O27 72.9(5) . .
O23 Co2 O27 89.2(6) . .
O1W Co2 O27 168.8(5) . .
O25 Co2 Er4 142.7(4) . .
O4 Co2 Er4 42.1(3) . .
O23 Co2 Er4 88.4(4) . .
O1W Co2 Er4 110.1(4) . .
O27 Co2 Er4 59.0(4) . .
O29 Co3 O9 93.7(5) . 2_655
O29 Co3 O26 87.3(5) . .
O9 Co3 O26 89.0(5) 2_655 .
O29 Co3 O11 92.9(5) . .
O9 Co3 O11 103.4(4) 2_655 .
O26 Co3 O11 167.6(5) . .
O29 Co3 O4 171.4(6) . .
O9 Co3 O4 93.6(5) 2_655 .
O26 Co3 O4 97.5(5) . .
O11 Co3 O4 80.9(4) . .
O29 Co3 O27 99.6(6) . .
O9 Co3 O27 165.2(5) 2_655 .
O26 Co3 O27 85.0(5) . .
O11 Co3 O27 82.7(5) . .
O4 Co3 O27 73.8(5) . .
O29 Co3 Er4 129.0(5) . .
O9 Co3 Er4 116.0(3) 2_655 .
O26 Co3 Er4 130.7(3) . .
O11 Co3 Er4 42.4(3) . .
O4 Co3 Er4 42.9(3) . .
O27 Co3 Er4 59.8(4) . .
O7 P1 O6 114.5(7) . .
O7 P1 O5 114.9(6) . .
O6 P1 O5 103.2(6) . .
O7 P1 C1 108.3(9) . .
O6 P1 C1 108.4(8) . .
O5 P1 C1 107.1(8) . .
O7 P1 Er3 136.6(5) . .
O6 P1 Er3 55.1(4) . .
O5 P1 Er3 48.4(4) . .
C1 P1 Er3 114.9(7) . .
O22 P2 O9 113.1(7) . .
O22 P2 O8 114.1(6) . .
O9 P2 O8 101.2(6) . .
O22 P2 C5 109.0(8) . .
O9 P2 C5 111.4(8) . .
O8 P2 C5 107.7(8) . .
O22 P2 Er2 132.6(5) . .
O9 P2 Er2 51.5(4) . .
O8 P2 Er2 49.9(4) . .
C5 P2 Er2 118.3(7) . .
O30 P3 O11 114.3(7) . .
O30 P3 O10 111.6(7) . .
O11 P3 O10 101.5(6) . .
O30 P3 C9 110.2(8) . .
O11 P3 C9 109.6(7) . .
O10 P3 C9 109.2(8) . .
O30 P3 Er4 128.3(5) . .
O11 P3 Er4 47.4(4) . .
O10 P3 Er4 54.2(4) . .
C9 P3 Er4 121.5(6) . .
Co1 O1 Co1 100.1(5) . 2_655
Co1 O1 Er1 100.7(4) . .
Co1 O1 Er1 99.4(4) 2_655 .
Co1 O2 Er1 100.6(4) . 2_655
Co1 O2 Er1 99.4(4) . .
Er1 O2 Er1 109.4(4) 2_655 .
Co1 O3 Er3 103.2(4) . .
Co1 O3 Er2 101.2(4) . .
Er3 O3 Er2 119.0(5) . .
Co2 O4 Co3 99.5(5) . .
Co2 O4 Er4 102.5(5) . .
Co3 O4 Er4 98.3(5) . .
P1 O5 Co1 126.7(7) . .
P1 O5 Er3 102.0(5) . .
Co1 O5 Er3 101.4(4) . .
P1 O6 Er4 144.9(7) . .
P1 O6 Er3 95.0(5) . .
Er4 O6 Er3 105.8(5) . .
P1 O7 Er1 137.6(7) . .
P2 O8 Co1 128.2(7) . .
P2 O8 Er2 99.6(5) . .
Co1 O8 Er2 102.3(5) . .
P2 O9 Co3 137.2(7) . 2_655
P2 O9 Er2 98.1(5) . .
Co3 O9 Er2 119.7(5) 2_655 .
P3 O10 Er3 156.3(7) . .
P3 O10 Er4 95.3(5) . .
Er3 O10 Er4 107.7(5) . .
P3 O11 Co3 132.0(7) . .
P3 O11 Er4 103.0(6) . .
Co3 O11 Er4 99.0(5) . .
C23 O12 Er4 139.5(12) . .
C23 O13 Er3 138.1(12) . .
C13 O14 Er3 138.7(10) . .
C13 O15 Er2 143.4(11) . .
C18 O16 Er3 152.5(13) . .
C18 O17 Er2 133.2(12) . .
C33 O18 Er2 149.8(13) 2_655 .
C48 O19 Er1 108(3) . .
C48 O20 Er1 95(3) . .
O19 C48 O20 104(4) . .
O19 C48 C49 129(4) . .
O20 C48 C49 123(3) . .
O19 C48 Er1 50(3) . .
O20 C48 Er1 57(2) . .
C49 C48 Er1 177(2) . .
C48 C49 C50 108.8(18) . .
C48 C49 C52 108.6(18) . .
C50 C49 C52 110.4(18) . .
C48 C49 C51 108.6(18) . .
C50 C49 C51 110.3(18) . .
C52 C49 C51 110.0(18) . .
C48' O19' Er1 103(3) . .
C48' O20' Er1 91(2) . .
O20' C48' O19' 102(3) . .
O20' C48' C49' 131(3) . .
O19' C48' C49' 119(3) . .
O20' C48' Er1 62(2) . .
O19' C48' Er1 51(2) . .
C49' C48' Er1 166.1(18) . .
C51' C49' C50' 112.1(16) . .
C51' C49' C52' 112.1(16) . .
C50' C49' C52' 112.2(16) . .
C51' C49' C48' 106.7(18) . .
C50' C49' C48' 106.7(18) . .
C52' C49' C48' 106.6(18) . .
P2 O22 Er1 137.8(7) . 2_655
C43 O23 Co2 107.0(12) . .
C43 O24 Er4 139.4(15) . .
C38 O25 Co2 122.4(11) . .
C38 O26 Co3 134.7(12) . .
C28 O27 Co3 130.5(14) . .
C28 O27 Co2 131.6(14) . .
Co3 O27 Co2 87.9(5) . .
C28 O28 Er4 110.6(12) . .
C33 O29 Co3 128.3(13) . .
P3 O30 Er2 141.6(7) . 2_655
C2 C1 C3 110.4(17) . .
C2 C1 C4 109.6(18) . .
C3 C1 C4 107.6(18) . .
C2 C1 P1 111.0(15) . .
C3 C1 P1 110.0(14) . .
C4 C1 P1 108.1(13) . .
C6 C5 C7 111.9(18) . .
C6 C5 C8 107.9(18) . .
C7 C5 C8 109.7(16) . .
C6 C5 P2 109.4(14) . .
C7 C5 P2 107.9(14) . .
C8 C5 P2 110.1(13) . .
C11 C9 C10 112.4(15) . .
C11 C9 C12 108.7(15) . .
C10 C9 C12 106.7(15) . .
C11 C9 P3 110.8(13) . .
C10 C9 P3 109.8(13) . .
C12 C9 P3 108.4(12) . .
O15 C13 O14 122.1(13) . .
O15 C13 C14 120.2(11) . .
O14 C13 C14 117.7(11) . .
C16 C14 C17 109.9(8) . .
C16 C14 C15 109.9(8) . .
C17 C14 C15 109.3(8) . .
C16 C14 C13 109.3(8) . .
C17 C14 C13 109.5(8) . .
C15 C14 C13 108.9(8) . .
O16 C18 O17 121.2(17) . .
O16 C18 C19 119.8(18) . .
O17 C18 C19 118.9(17) . .
C21 C19 C18 111.0(18) . .
C21 C19 C20 112(2) . .
C18 C19 C20 105.4(17) . .
C21 C19 C22 108(2) . .
C18 C19 C22 110.2(19) . .
C20 C19 C22 110(2) . .
O12 C23 O13 123.6(17) . .
O12 C23 C24 119.7(16) . .
O13 C23 C24 116.6(16) . .
C26 C24 C25 111.0(19) . .
C26 C24 C27 113(2) . .
C25 C24 C27 107.4(19) . .
C26 C24 C23 111.4(19) . .
C25 C24 C23 110.0(16) . .
C27 C24 C23 103.7(17) . .
O27 C28 O28 121.3(18) . .
O27 C28 C29 119.1(16) . .
O28 C28 C29 119.1(15) . .
C30 C29 C31 109.4(11) . .
C30 C29 C32 108.8(11) . .
C31 C29 C32 109.2(11) . .
C30 C29 C28 109.9(11) . .
C31 C29 C28 109.6(11) . .
C32 C29 C28 109.9(11) . .
O29 C33 O18 123.6(19) . 2_655
O29 C33 C34 119.8(15) . .
O18 C33 C34 116.5(14) 2_655 .
C36 C34 C35 107.5(12) . .
C36 C34 C37 107.1(12) . .
C35 C34 C37 106.6(12) . .
C36 C34 C33 112.1(12) . .
C35 C34 C33 111.7(12) . .
C37 C34 C33 111.6(12) . .
O26 C38 O25 123.6(15) . .
O26 C38 C39 116.7(13) . .
O25 C38 C39 119.7(13) . .
C41 C39 C42 109.8(10) . .
C41 C39 C40 109.7(10) . .
C42 C39 C40 109.3(10) . .
C41 C39 C38 109.6(10) . .
C42 C39 C38 109.3(10) . .
C40 C39 C38 109.1(10) . .
O24 C43 O23 121.6(17) . .
O24 C43 C44 120.1(18) . .
O23 C43 C44 118.2(17) . .
C47 C44 C46 113.8(19) . .
C47 C44 C45 108.4(19) . .
C46 C44 C45 112.4(19) . .
C47 C44 C43 106.5(17) . .
C46 C44 C43 109.6(17) . .
C45 C44 C43 105.7(18) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Er1 O19' 2.23(3) .
Er1 O22 2.232(11) 2_655
Er1 O7 2.244(11) .
Er1 O19 2.25(3) .
Er1 O20 2.34(4) .
Er1 O2 2.319(11) 2_655
Er1 O2 2.327(11) .
Er1 O1 2.348(11) .
Er1 O2W' 2.48(3) .
Er1 O20' 2.46(3) .
Er1 C48' 2.78(3) .
Er1 C48 2.78(3) .
Er2 O18 2.208(12) .
Er2 O17 2.227(13) .
Er2 O30 2.227(12) 2_655
Er2 O15 2.286(12) .
Er2 O3 2.349(11) .
Er2 O8 2.357(11) .
Er2 O9 2.399(11) .
Er2 P2 3.037(5) .
Er2 Co1 3.439(2) .
Er3 O16 2.235(12) .
Er3 O10 2.238(11) .
Er3 O13 2.246(12) .
Er3 O14 2.259(12) .
Er3 O3 2.293(10) .
Er3 O5 2.339(11) .
Er3 O6 2.520(11) .
Er3 P1 3.061(5) .
Er3 Co1 3.442(2) .
Er3 Er4 3.8112(12) .
Er4 O24 2.247(12) .
Er4 O12 2.253(12) .
Er4 O6 2.254(12) .
Er4 O11 2.298(12) .
Er4 O28 2.315(14) .
Er4 O4 2.320(12) .
Er4 O10 2.478(11) .
Er4 P3 3.044(4) .
Er4 Co3 3.370(2) .
Er4 Co2 3.376(3) .
Co1 O1 2.035(11) .
Co1 O8 2.051(11) .
Co1 O3 2.096(11) .
Co1 O2 2.103(11) .
Co1 O5 2.106(10) .
Co1 O1 2.114(11) 2_655
Co1 Er1 3.406(2) 2_655
Co2 O25 1.976(13) .
Co2 O4 2.002(12) .
Co2 O23 2.032(13) .
Co2 O1W 2.221(17) .
Co2 O27 2.348(17) .
Co3 O29 2.056(13) .
Co3 O9 2.063(11) 2_655
Co3 O26 2.112(13) .
Co3 O11 2.130(12) .
Co3 O4 2.131(12) .
Co3 O27 2.197(13) .
P1 O7 1.516(13) .
P1 O6 1.532(12) .
P1 O5 1.549(12) .
P1 C1 1.799(19) .
P2 O22 1.516(12) .
P2 O9 1.555(12) .
P2 O8 1.563(11) .
P2 C5 1.821(19) .
P3 O30 1.508(12) .
P3 O11 1.545(12) .
P3 O10 1.554(12) .
P3 C9 1.790(18) .
O1 Co1 2.114(11) 2_655
O2 Er1 2.319(11) 2_655
O9 Co3 2.063(11) 2_655
O12 C23 1.25(2) .
O13 C23 1.25(2) .
O14 C13 1.263(18) .
O15 C13 1.232(17) .
O16 C18 1.26(2) .
O17 C18 1.29(2) .
O18 C33 1.27(2) 2_655
O19 C48 1.10(5) .
O20 C48 1.33(6) .
C48 C49 1.523(10) .
C49 C50 1.526(10) .
C49 C52 1.530(14) .
C49 C51 1.532(14) .
O19' C48' 1.247(10) .
O20' C48' 1.247(10) .
C48' C49' 1.518(10) .
C49' C51' 1.514(14) .
C49' C50' 1.515(10) .
C49' C52' 1.515(14) .
O22 Er1 2.232(11) 2_655
O23 C43 1.26(2) .
O24 C43 1.25(2) .
O25 C38 1.27(2) .
O26 C38 1.262(19) .
O27 C28 1.21(2) .
O28 C28 1.28(2) .
O29 C33 1.24(2) .
O30 Er2 2.227(12) 2_655
C1 C2 1.52(3) .
C1 C3 1.53(3) .
C1 C4 1.58(3) .
C5 C6 1.49(3) .
C5 C7 1.55(3) .
C5 C8 1.57(3) .
C9 C11 1.55(3) .
C9 C10 1.56(2) .
C9 C12 1.56(2) .
C13 C14 1.520(9) .
C14 C16 1.510(11) .
C14 C17 1.513(11) .
C14 C15 1.516(8) .
C18 C19 1.50(3) .
C19 C21 1.49(3) .
C19 C20 1.51(3) .
C19 C22 1.52(3) .
C23 C24 1.54(3) .
C24 C26 1.44(3) .
C24 C25 1.51(3) .
C24 C27 1.54(3) .
C28 C29 1.518(10) .
C29 C30 1.509(12) .
C29 C31 1.511(9) .
C29 C32 1.512(12) .
C33 O18 1.27(2) 2_655
C33 C34 1.50(3) .
C34 C36 1.465(18) .
C34 C35 1.468(18) .
C34 C37 1.472(18) .
C38 C39 1.514(10) .
C39 C41 1.500(12) .
C39 C42 1.504(12) .
C39 C40 1.508(9) .
C43 C44 1.57(3) .
C44 C47 1.51(3) .
C44 C46 1.51(3) .
C44 C45 1.54(3) .
