#------------------------------------------------------------------------------
#$Date: 2015-06-12 02:17:57 +0300 (Fri, 12 Jun 2015) $
#$Revision: 139087 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/32/4343288.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_4343288
loop_
_publ_author_name
'Moreno Pineda, Eufemio'
'Heesing, Christian'
'Tuna, Floriana'
'Zheng, Yan-Zhen'
'McInnes, Eric J. L.'
'Schnack, Jürgen'
'Winpenny, Richard E. P.'
_publ_section_title
;
 Copper Lanthanide Phosphonate Cages: Highly Symmetric {Cu3Ln9P6} and
 {Cu6Ln6P6} Clusters with C3v and D3h Symmetry.
;
_journal_name_full               'Inorganic chemistry'
_journal_page_first              150610150327001
_journal_paper_doi               10.1021/acs.inorgchem.5b00649
_journal_year                    2015
_chemical_formula_moiety         'C99 H189 Cu3 Er9 O55 P6, C8 H12 Cu1 N4'
_chemical_formula_sum            'C107 H201 Cu4 Er9 N4 O55 P6'
_chemical_formula_weight         4369.02
_space_group_crystal_system      trigonal
_space_group_IT_number           146
_space_group_name_Hall           'R 3'
_space_group_name_H-M_alt        'R 3'
_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
_audit_creation_date             2015-03-11
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3151 for OlexSys, GUI svn.r4998)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   20.5114(3)
_cell_length_b                   20.5114(3)
_cell_length_c                   32.7097(5)
_cell_measurement_reflns_used    5765
_cell_measurement_temperature    150.1(1)
_cell_measurement_theta_max      29.1980
_cell_measurement_theta_min      3.0890
_cell_volume                     11917.8(3)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      150.1(1)
_diffrn_detector_area_resol_mean 10.3705
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_details
;
  1 omega  -38.00   51.00   1.0000   10.2500
omega____ theta____ kappa____ phi______ frames
    -      -11.6555   19.0000    0.0000 89
;
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0223375333
_diffrn_orient_matrix_UB_12      -0.0175135333
_diffrn_orient_matrix_UB_13      -0.0002690333
_diffrn_orient_matrix_UB_21      -0.0078164333
_diffrn_orient_matrix_UB_22      -0.0080015667
_diffrn_orient_matrix_UB_23      -0.0211091667
_diffrn_orient_matrix_UB_31      0.0321506000
_diffrn_orient_matrix_UB_32      0.0349776000
_diffrn_orient_matrix_UB_33      -0.0049442000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0236
_diffrn_reflns_av_unetI/netI     0.0513
_diffrn_reflns_laue_measured_fraction_full 0.993
_diffrn_reflns_laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            9342
_diffrn_reflns_point_group_measured_fraction_full 0.679
_diffrn_reflns_point_group_measured_fraction_max 0.660
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         2.742
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    5.354
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85529
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear blue'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.826
_exptl_crystal_description       hexagonal
_exptl_crystal_F_000             6387
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.108
_refine_diff_density_min         -0.818
_refine_diff_density_rms         0.186
_refine_ls_abs_structure_details
;
 Flack x determined using 1670 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.025(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.117
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     579
_refine_ls_number_reflns         7154
_refine_ls_number_restraints     37
_refine_ls_restrained_S_all      1.117
_refine_ls_R_factor_all          0.0374
_refine_ls_R_factor_gt           0.0324
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+166.6583P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0632
_refine_ls_wR_factor_ref         0.0673
_reflns_Friedel_coverage         0.332
_reflns_friedel_fraction_full    0.366
_reflns_friedel_fraction_max     0.329
_reflns_number_gt                6742
_reflns_number_total             7154
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ic5b00649_si_002.cif
_cod_data_source_block           Cu3Er9P6
_cod_original_cell_volume        11917.9(4)
_cod_database_code               4343288
_shelxl_version_number           2014/6
_chemical_oxdiff_formula         Cu3Er9O32P6C100H100
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_reflns_odcompleteness_completeness 99.15
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C15) \\sim Ueq, Uanis(C5) \\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(C2) \\sim
Ueq, Uanis(C13) \\sim Ueq, Uanis(C3P) \\sim Ueq: with sigma of 0.01 and sigma
for terminal atoms of 0.02
3. Others
 Fixed Sof: H29A(0.33333) H29B(0.33333) H29C(0.33333)
4.a Idealised Me refined as rotating group:
 C2P(H2PA,H2PB,H2PC), C3(H3A,H3B,H3C), C3P(H3PA,H3PB,H3PC), C4(H4A,H4B,H4C),
 C4P(H4PA,H4PB,H4PC), C5(H5A,H5B,H5C), C6P(H6PA,H6PB,H6PC), C7P(H7PA,H7PB,H7PC),
  C8(H8A,H8B,H8C), C8P(H8PA,H8PB,H8PC), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C),
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C18(H18A,H18B,
 H18C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C23(H23A,H23B,H23C), C24(H24A,
 H24B,H24C), C25(H25A,H25B,H25C), C27(H27A,H27B,H27C), C29(H29A,H29B,H29C)
;
_olex2_date_sample_data_collection 2013-10-19
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Er1 Er -0.41013(3) -0.33282(3) -0.15191(2) 0.01787(13) Uani 1 1 d . . . . .
Er2 Er -0.54441(3) -0.24890(3) -0.15084(2) 0.01597(12) Uani 1 1 d . . . . .
Er3 Er -0.45051(3) -0.04641(3) -0.12861(2) 0.01864(13) Uani 1 1 d . . . . .
Cu1 Cu -0.35645(9) -0.14788(9) -0.17029(5) 0.0217(3) Uani 1 1 d . . . . .
P1 P -0.53935(19) -0.38861(18) -0.08883(9) 0.0181(7) Uani 1 1 d . . . . .
P8 P -0.58040(18) -0.15449(18) -0.20769(9) 0.0169(7) Uani 1 1 d . . . . .
O1 O -0.4683(5) 0.0310(5) -0.1692(3) 0.023(2) Uani 1 1 d . . . . .
O1OH O -0.4248(5) -0.1449(5) -0.1288(2) 0.0171(19) Uani 1 1 d . . . . .
O1P O -0.5058(5) -0.3137(5) -0.1117(2) 0.021(2) Uani 1 1 d . . . . .
O2 O -0.3877(5) -0.4285(5) -0.1655(3) 0.026(2) Uani 1 1 d . . . . .
O2OH O -0.4432(4) -0.2448(4) -0.1836(2) 0.0167(18) Uani 1 1 d . . . . .
O2P O -0.5721(5) -0.0702(5) -0.1060(2) 0.025(2) Uani 1 1 d . . . . .
O3 O -0.3197(5) -0.2724(5) -0.1999(2) 0.024(2) Uani 1 1 d . . . . .
O3OH O -0.6667 -0.3333 -0.1261(4) 0.012(3) Uani 1 3 d S T P . .
O3P O -0.5609(5) -0.1851(5) -0.0969(2) 0.021(2) Uani 1 1 d . . . . .
O4 O -0.3021(5) -0.1589(5) -0.2166(3) 0.030(2) Uani 1 1 d . . . . .
O4P O -0.5084(4) -0.1306(4) -0.1814(2) 0.0200(19) Uani 1 1 d . . . . .
O5 O -0.3058(5) -0.2987(5) -0.1069(2) 0.024(2) Uani 1 1 d . . . . .
O5P O -0.6116(4) -0.1031(4) -0.2036(2) 0.0172(18) Uani 1 1 d . . . . .
O6 O -0.3378(5) -0.2147(5) -0.1193(2) 0.022(2) Uani 1 1 d . . . . .
O6P O -0.6349(4) -0.2360(5) -0.1929(2) 0.0155(18) Uani 1 1 d . . . . .
O7 O -0.2736(5) -0.0465(5) -0.1651(3) 0.032(2) Uani 1 1 d . . . . .
O8 O -0.3372(5) 0.0134(5) -0.1584(3) 0.030(2) Uani 1 1 d . . . . .
O9 O -0.3942(6) -0.0398(6) -0.0653(3) 0.035(2) Uani 1 1 d . . . . .
O10 O -0.4098(6) 0.0546(5) -0.0825(3) 0.037(2) Uani 1 1 d . . . . .
C1 C -0.4310(7) -0.4962(7) -0.1755(3) 0.020(3) Uani 1 1 d . . . . .
C1P C -0.5193(7) -0.3688(7) -0.0347(3) 0.021(3) Uani 1 1 d . . . . .
C2 C -0.3962(8) -0.5389(8) -0.1967(4) 0.032(3) Uani 1 1 d . U . . .
C2P C -0.5560(8) -0.3244(9) -0.0203(4) 0.032(4) Uani 1 1 d . . . . .
H2PA H -0.5366 -0.2787 -0.0358 0.049 Uiso 1 1 calc GR . . . .
H2PB H -0.5452 -0.3124 0.0082 0.049 Uiso 1 1 calc GR . . . .
H2PC H -0.6095 -0.3540 -0.0241 0.049 Uiso 1 1 calc GR . . . .
C3 C -0.4418(11) -0.5751(13) -0.2350(5) 0.078(7) Uani 1 1 d . . . . .
H3A H -0.4942 -0.6045 -0.2280 0.118 Uiso 1 1 calc GR . . . .
H3B H -0.4254 -0.6071 -0.2471 0.118 Uiso 1 1 calc GR . . . .
H3C H -0.4348 -0.5366 -0.2541 0.118 Uiso 1 1 calc GR . . . .
C3P C -0.4335(7) -0.3201(8) -0.0285(4) 0.027(3) Uani 1 1 d . U . . .
H3PA H -0.4086 -0.3422 -0.0429 0.040 Uiso 1 1 calc GR . . . .
H3PB H -0.4220 -0.3172 0.0001 0.040 Uiso 1 1 calc GR . . . .
H3PC H -0.4165 -0.2703 -0.0389 0.040 Uiso 1 1 calc GR . . . .
C4 C -0.4086(14) -0.6010(12) -0.1686(6) 0.087(7) Uani 1 1 d . U . . .
H4A H -0.3781 -0.5804 -0.1446 0.131 Uiso 1 1 calc GR . . . .
H4B H -0.3952 -0.6341 -0.1821 0.131 Uiso 1 1 calc GR . . . .
H4C H -0.4607 -0.6287 -0.1608 0.131 Uiso 1 1 calc GR . . . .
C4P C -0.5492(9) -0.4425(8) -0.0110(4) 0.037(4) Uani 1 1 d . . . . .
H4PA H -0.6026 -0.4727 -0.0151 0.056 Uiso 1 1 calc GR . . . .
H4PB H -0.5388 -0.4317 0.0176 0.056 Uiso 1 1 calc GR . . . .
H4PC H -0.5251 -0.4693 -0.0207 0.056 Uiso 1 1 calc GR . . . .
C5 C -0.3157(11) -0.4904(11) -0.2059(7) 0.092(7) Uani 1 1 d . U . . .
H5A H -0.3089 -0.4494 -0.2230 0.139 Uiso 1 1 calc GR . . . .
H5B H -0.2973 -0.5192 -0.2198 0.139 Uiso 1 1 calc GR . . . .
H5C H -0.2883 -0.4708 -0.1809 0.139 Uiso 1 1 calc GR . . . .
C5P C -0.5521(6) -0.1515(7) -0.2607(3) 0.018(3) Uani 1 1 d . . . . .
C6 C -0.2983(8) -0.2179(7) -0.2240(4) 0.029(3) Uani 1 1 d . . . . .
C6P C -0.4997(7) -0.1831(7) -0.2646(4) 0.025(3) Uani 1 1 d . . . . .
H6PA H -0.4555 -0.1536 -0.2483 0.037 Uiso 1 1 calc GR . . . .
H6PB H -0.4854 -0.1814 -0.2927 0.037 Uiso 1 1 calc GR . . . .
H6PC H -0.5248 -0.2343 -0.2552 0.037 Uiso 1 1 calc GR . . . .
C7 C -0.2691(8) -0.2221(8) -0.2659(4) 0.028(3) Uani 1 1 d . . . . .
C7P C -0.6207(7) -0.1965(8) -0.2872(3) 0.029(3) Uani 1 1 d . . . . .
H7PA H -0.6448 -0.2486 -0.2795 0.043 Uiso 1 1 calc GR . . . .
H7PB H -0.6058 -0.1913 -0.3153 0.043 Uiso 1 1 calc GR . . . .
H7PC H -0.6552 -0.1782 -0.2835 0.043 Uiso 1 1 calc GR . . . .
C8 C -0.3283(10) -0.2300(11) -0.2961(4) 0.054(5) Uani 1 1 d . . . . .
H8A H -0.3755 -0.2738 -0.2894 0.081 Uiso 1 1 calc GR . . . .
H8B H -0.3134 -0.2352 -0.3232 0.081 Uiso 1 1 calc GR . . . .
H8C H -0.3336 -0.1861 -0.2948 0.081 Uiso 1 1 calc GR . . . .
C8P C -0.5101(8) -0.0682(7) -0.2734(4) 0.033(3) Uani 1 1 d . . . . .
H8PA H -0.5439 -0.0486 -0.2721 0.050 Uiso 1 1 calc GR . . . .
H8PB H -0.4916 -0.0637 -0.3008 0.050 Uiso 1 1 calc GR . . . .
H8PC H -0.4686 -0.0402 -0.2551 0.050 Uiso 1 1 calc GR . . . .
C9 C -0.1949(9) -0.1507(10) -0.2744(4) 0.051(5) Uani 1 1 d . . . . .
H9A H -0.2020 -0.1080 -0.2728 0.077 Uiso 1 1 calc GR . . . .
H9B H -0.1775 -0.1534 -0.3013 0.077 Uiso 1 1 calc GR . . . .
H9C H -0.1582 -0.1456 -0.2545 0.077 Uiso 1 1 calc GR . . . .
C10 C -0.2608(11) -0.2911(9) -0.2698(5) 0.052(5) Uani 1 1 d . . . . .
H10A H -0.2231 -0.2874 -0.2510 0.078 Uiso 1 1 calc GR . . . .
H10B H -0.2460 -0.2945 -0.2972 0.078 Uiso 1 1 calc GR . . . .
H10C H -0.3080 -0.3353 -0.2636 0.078 Uiso 1 1 calc GR . . . .
C11 C -0.2911(7) -0.2329(7) -0.1048(3) 0.016(3) Uani 1 1 d . . . . .
C12 C -0.2172(8) -0.1693(9) -0.0873(4) 0.037(4) Uani 1 1 d . . . . .
C13 C -0.1848(10) -0.2036(10) -0.0570(5) 0.057(5) Uani 1 1 d . U . . .
H13A H -0.2156 -0.2201 -0.0329 0.085 Uiso 1 1 calc GR . . . .
H13B H -0.1344 -0.1662 -0.0497 0.085 Uiso 1 1 calc GR . . . .
H13C H -0.1844 -0.2456 -0.0695 0.085 Uiso 1 1 calc GR . . . .
C14 C -0.2306(10) -0.1106(8) -0.0653(4) 0.046(4) Uani 1 1 d . . . . .
H14A H -0.2448 -0.0851 -0.0849 0.070 Uiso 1 1 calc GR . . . .
H14B H -0.1852 -0.0747 -0.0517 0.070 Uiso 1 1 calc GR . . . .
H14C H -0.2702 -0.1355 -0.0455 0.070 Uiso 1 1 calc GR . . . .
C15 C -0.1643(8) -0.1321(10) -0.1231(5) 0.051(5) Uani 1 1 d . U . . .
H15A H -0.1612 -0.1697 -0.1391 0.077 Uiso 1 1 calc GR . . . .
H15B H -0.1152 -0.0964 -0.1131 0.077 Uiso 1 1 calc GR . . . .
H15C H -0.1830 -0.1065 -0.1398 0.077 Uiso 1 1 calc GR . . . .
C16 C -0.2794(8) 0.0112(7) -0.1664(4) 0.027(3) Uani 1 1 d . . . . .
C17 C -0.2090(8) 0.0840(7) -0.1800(5) 0.037(4) Uani 1 1 d . . . . .
C18 C -0.1867(10) 0.1411(9) -0.1461(6) 0.060(5) Uani 1 1 d . . . . .
H18A H -0.2272 0.1508 -0.1408 0.090 Uiso 1 1 calc GR . . . .
H18B H -0.1426 0.1871 -0.1541 0.090 Uiso 1 1 calc GR . . . .
H18C H -0.1760 0.1219 -0.1218 0.090 Uiso 1 1 calc GR . . . .
C19 C -0.2337(10) 0.1120(9) -0.2175(5) 0.055(5) Uani 1 1 d . . . . .
H19A H -0.2527 0.0738 -0.2383 0.082 Uiso 1 1 calc GR . . . .
H19B H -0.1913 0.1569 -0.2280 0.082 Uiso 1 1 calc GR . . . .
H19C H -0.2724 0.1227 -0.2096 0.082 Uiso 1 1 calc GR . . . .
C20 C -0.1456(8) 0.0699(9) -0.1918(6) 0.055(5) Uani 1 1 d . . . . .
H20A H -0.1269 0.0578 -0.1678 0.083 Uiso 1 1 calc GR . . . .
H20B H -0.1058 0.1143 -0.2043 0.083 Uiso 1 1 calc GR . . . .
H20C H -0.1641 0.0287 -0.2107 0.083 Uiso 1 1 calc GR . . . .
C21 C -0.3821(8) 0.0263(8) -0.0590(4) 0.036(4) Uani 1 1 d . . . . .
C22 C -0.3337(10) 0.0716(9) -0.0226(5) 0.050(5) Uani 1 1 d . . . . .
C23 C -0.2728(13) 0.1456(13) -0.0384(6) 0.130(12) Uani 1 1 d . . . . .
H23A H -0.2334 0.1393 -0.0501 0.194 Uiso 1 1 calc GR . . . .
H23B H -0.2527 0.1810 -0.0163 0.194 Uiso 1 1 calc GR . . . .
H23C H -0.2931 0.1640 -0.0588 0.194 Uiso 1 1 calc GR . . . .
C24 C -0.3160(16) 0.0274(14) 0.0040(7) 0.130(12) Uani 1 1 d . . . . .
H24A H -0.3616 -0.0170 0.0120 0.195 Uiso 1 1 calc GR . . . .
H24B H -0.2907 0.0563 0.0278 0.195 Uiso 1 1 calc GR . . . .
H24C H -0.2839 0.0132 -0.0100 0.195 Uiso 1 1 calc GR . . . .
C25 C -0.3818(14) 0.0966(14) 0.0042(6) 0.101(9) Uani 1 1 d . . . . .
H25A H -0.4056 0.1161 -0.0133 0.151 Uiso 1 1 calc GR . . . .
H25B H -0.3494 0.1348 0.0232 0.151 Uiso 1 1 calc GR . . . .
H25C H -0.4196 0.0539 0.0190 0.151 Uiso 1 1 calc GR . . . .
Cu2 Cu -0.3333 -0.6667 -0.03038(10) 0.0394(8) Uani 1 3 d S T P . .
N1 N -0.2380(7) -0.6608(7) -0.0498(4) 0.040(3) Uani 1 1 d . . . . .
N2 N -0.3333 -0.6667 0.0306(7) 0.042(6) Uani 1 3 d S T P . .
C26 C -0.1829(9) -0.6552(8) -0.0592(4) 0.038(4) Uani 1 1 d . . . . .
C27 C -0.1125(9) -0.6476(10) -0.0720(5) 0.053(5) Uani 1 1 d . . . . .
H27A H -0.1171 -0.6659 -0.0994 0.080 Uiso 1 1 calc GR . . . .
H27B H -0.0992 -0.6762 -0.0541 0.080 Uiso 1 1 calc GR . . . .
H27C H -0.0740 -0.5955 -0.0710 0.080 Uiso 1 1 calc GR . . . .
C28 C -0.3333 -0.6667 0.0648(9) 0.034(6) Uani 1 3 d S T P . .
C29 C -0.3333 -0.6667 0.1097(9) 0.065(9) Uani 1 3 d S T P . .
H29A H -0.3190 -0.7019 0.1195 0.097 Uiso 0.3333 1 calc GR . . A -1
H29B H -0.3828 -0.6810 0.1195 0.097 Uiso 0.3333 1 calc GR . . A -1
H29C H -0.2981 -0.6172 0.1195 0.097 Uiso 0.3333 1 calc GR . . A -1
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'
Cu Cu 0.3201 1.2651 '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'
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'
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
Cu1 Er1 Er2 54.73(3) . .
P1 Er1 Er2 59.66(6) . .
P1 Er1 Cu1 105.54(7) . .
O1P Er1 Er2 33.09(18) . .
O1P Er1 Cu1 76.51(19) . .
O1P Er1 P1 29.5(2) . .
O1P Er1 C11 93.5(3) . .
O2 Er1 Er2 150.8(2) . .
O2 Er1 Cu1 145.9(2) . .
O2 Er1 P1 108.5(2) . .
O2 Er1 O1P 137.5(3) . .
O2 Er1 O2OH 143.4(3) . .
O2 Er1 O2P 79.4(3) . 3_445
O2 Er1 O5 80.5(3) . .
O2 Er1 O6 132.7(3) . .
O2 Er1 C11 105.4(3) . .
O2OH Er1 Er2 33.41(19) . .
O2OH Er1 Cu1 33.57(18) . .
O2OH Er1 P1 93.1(2) . .
O2OH Er1 O1P 65.7(3) . .
O2OH Er1 C11 99.1(3) . .
O2P Er1 Er2 86.8(2) 3_445 .
O2P Er1 Cu1 134.5(2) 3_445 .
O2P Er1 P1 29.2(2) 3_445 .
O2P Er1 O1P 58.7(3) 3_445 .
O2P Er1 O2OH 119.3(3) 3_445 .
O2P Er1 C11 106.3(3) 3_445 .
O3 Er1 Er2 109.2(2) . .
O3 Er1 Cu1 63.4(2) . .
O3 Er1 P1 168.5(2) . .
O3 Er1 O1P 139.0(3) . .
O3 Er1 O2 82.7(3) . .
O3 Er1 O2OH 75.9(3) . .
O3 Er1 O2P 162.1(3) . 3_445
O3 Er1 O5 84.2(3) . .
O3 Er1 O6 80.3(3) . .
O3 Er1 C11 78.6(3) . .
O5 Er1 Er2 126.1(2) . .
O5 Er1 Cu1 92.2(2) . .
O5 Er1 P1 100.0(2) . .
O5 Er1 O1P 106.4(3) . .
O5 Er1 O2OH 125.5(3) . .
O5 Er1 O2P 92.9(3) . 3_445
O5 Er1 C11 26.6(3) . .
O5P Er1 Er2 73.8(2) 3_445 .
O5P Er1 Cu1 100.1(2) 3_445 .
O5P Er1 P1 91.8(2) 3_445 .
O5P Er1 O1P 91.9(3) 3_445 .
O5P Er1 O2 80.4(3) 3_445 .
O5P Er1 O2OH 69.3(3) 3_445 .
O5P Er1 O2P 89.6(3) 3_445 3_445
O5P Er1 O3 87.3(3) 3_445 .
O5P Er1 O5 160.0(3) 3_445 .
O5P Er1 O6 141.7(3) 3_445 .
O5P Er1 C11 163.7(3) 3_445 .
O6 Er1 Er2 76.4(2) . .
O6 Er1 Cu1 42.1(2) . .
O6 Er1 P1 93.4(2) . .
O6 Er1 O1P 75.3(3) . .
O6 Er1 O2OH 72.5(3) . .
O6 Er1 O2P 112.3(3) . 3_445
O6 Er1 O5 54.1(3) . .
O6 Er1 C11 27.8(3) . .
C11 Er1 Er2 103.0(2) . .
C11 Er1 Cu1 66.4(3) . .
C11 Er1 P1 100.3(2) . .
Er3 Er2 Er2 99.82(2) . 2_455
Cu1 Er2 Er2 157.34(3) . 2_455
Cu1 Er2 Er3 63.54(3) . .
P8 Er2 Er2 64.47(6) . 2_455
P8 Er2 Er3 63.66(6) . .
P8 Er2 Cu1 93.44(7) . .
O1OH Er2 Er2 136.35(19) . 2_455
O1OH Er2 Er3 38.43(19) . .
O1OH Er2 Cu1 34.74(18) . .
O1OH Er2 P8 94.7(2) . .
O1OH Er2 O6P 142.5(3) . 3_445
O1OH Er2 O6P 124.4(3) . .
O1P Er2 Er2 121.4(2) . 2_455
O1P Er2 Er3 114.4(2) . .
O1P Er2 Cu1 80.8(2) . .
O1P Er2 P8 174.0(2) . .
O1P Er2 O1OH 81.4(3) . .
O1P Er2 O2OH 73.1(3) . .
O1P Er2 O3OH 86.0(3) . .
O1P Er2 O3P 95.4(3) . .
O1P Er2 O4P 145.1(3) . .
O1P Er2 O6P 154.0(3) . .
O1P Er2 O6P 83.3(3) . 3_445
O2OH Er2 Er2 150.50(19) . 2_455
O2OH Er2 Er3 95.59(19) . .
O2OH Er2 Cu1 33.20(19) . .
O2OH Er2 P8 101.2(2) . .
O2OH Er2 O1OH 66.9(3) . .
O2OH Er2 O3OH 142.5(2) . .
O2OH Er2 O3P 135.8(3) . .
O2OH Er2 O4P 87.3(3) . .
O2OH Er2 O6P 117.2(3) . .
O2OH Er2 O6P 76.0(3) . 3_445
O3OH Er2 Er2 35.53(14) . 2_455
O3OH Er2 Er3 121.64(13) . .
O3OH Er2 Cu1 166.71(19) . .
O3OH Er2 P8 99.78(18) . .
O3OH Er2 O1OH 141.2(3) . .
O3OH Er2 O4P 124.5(2) . .
O3OH Er2 O6P 71.7(3) . .
O3OH Er2 O6P 70.8(3) . 3_445
O3P Er2 Er2 71.8(2) . 2_455
O3P Er2 Er3 49.7(2) . .
O3P Er2 Cu1 103.8(2) . .
O3P Er2 P8 87.4(2) . .
O3P Er2 O1OH 69.2(3) . .
O3P Er2 O3OH 75.7(3) . .
O3P Er2 O4P 78.6(3) . .
O3P Er2 O6P 92.0(3) . .
O3P Er2 O6P 146.5(3) . 3_445
O4P Er2 Er2 89.7(2) . 2_455
O4P Er2 Er3 37.71(18) . .
O4P Er2 Cu1 67.7(2) . .
O4P Er2 P8 30.59(19) . .
O4P Er2 O1OH 64.2(3) . .
O4P Er2 O6P 60.9(3) . .
O4P Er2 O6P 120.3(3) . 3_445
O6P Er2 Er2 38.83(18) . 2_455
O6P Er2 Er2 80.36(18) 3_445 2_455
O6P Er2 Er3 157.67(18) 3_445 .
O6P Er2 Er3 89.22(19) . .
O6P Er2 Cu1 121.50(18) . .
O6P Er2 Cu1 108.98(18) 3_445 .
O6P Er2 P8 30.58(19) . .
O6P Er2 P8 97.26(19) 3_445 .
O6P Er2 O6P 76.9(4) . 3_445
P1 Er3 Er2 62.53(6) 2_455 .
O1 Er3 Er2 120.4(2) . .
O1 Er3 P1 103.8(2) . 2_455
O1 Er3 O1OH 143.3(3) . .
O1 Er3 O2P 78.8(3) . .
O1 Er3 O3P 127.2(3) . .
O1 Er3 O4P 83.1(3) . .
O1 Er3 O8 81.1(3) . .
O1 Er3 O9 137.3(3) . .
O1 Er3 O10 82.4(3) . .
O1 Er3 C21 109.5(4) . .
O1OH Er3 Er2 40.2(2) . .
O1OH Er3 P1 91.5(2) . 2_455
O1OH Er3 O2P 119.1(3) . .
O1OH Er3 O3P 62.5(3) . .
O1OH Er3 O9 74.6(3) . .
O1OH Er3 O10 129.1(3) . .
O1OH Er3 C21 101.6(4) . .
O2P Er3 Er2 85.8(2) . .
O2P Er3 P1 27.8(2) . 2_455
O2P Er3 O3P 56.7(3) . .
O2P Er3 C21 93.0(4) . .
O3P Er3 Er2 39.15(16) . .
O3P Er3 P1 28.97(18) . 2_455
O4P Er3 Er2 39.0(2) . .
O4P Er3 P1 80.2(2) . 2_455
O4P Er3 O1OH 66.7(3) . .
O4P Er3 O2P 89.1(3) . .
O4P Er3 O3P 70.4(2) . .
O4P Er3 O9 139.5(3) . .
O4P Er3 O10 164.1(3) . .
O4P Er3 C21 167.4(4) . .
O8 Er3 Er2 110.3(2) . .
O8 Er3 P1 172.7(2) . 2_455
O8 Er3 O1OH 81.4(3) . .
O8 Er3 O2P 158.8(3) . .
O8 Er3 O3P 143.9(3) . .
O8 Er3 O4P 95.1(3) . .
O8 Er3 O9 90.4(3) . .
O8 Er3 O10 89.0(4) . .
O8 Er3 C21 87.4(4) . .
O9 Er3 Er2 101.9(2) . .
O9 Er3 P1 89.6(3) . 2_455
O9 Er3 O2P 99.9(3) . .
O9 Er3 O3P 81.7(3) . .
O9 Er3 O10 55.5(3) . .
O9 Er3 C21 28.0(4) . .
O10 Er3 Er2 151.3(2) . .
O10 Er3 P1 97.0(3) . 2_455
O10 Er3 O2P 81.8(3) . .
O10 Er3 O3P 114.1(3) . .
O10 Er3 C21 27.7(4) . .
C21 Er3 Er2 128.8(3) . .
C21 Er3 P1 96.0(3) . 2_455
C21 Er3 O3P 100.5(3) . .
Er2 Cu1 Er1 69.79(3) . .
O1OH Cu1 Er1 94.2(2) . .
O1OH Cu1 Er2 44.3(2) . .
O1OH Cu1 O6 81.5(3) . .
O2OH Cu1 Er1 44.3(2) . .
O2OH Cu1 Er2 40.5(2) . .
O2OH Cu1 O1OH 83.4(3) . .
O2OH Cu1 O4 89.5(4) . .
O2OH Cu1 O6 83.9(3) . .
O4 Cu1 Er1 83.9(3) . .
O4 Cu1 Er2 127.7(3) . .
O4 Cu1 O1OH 171.4(4) . .
O4 Cu1 O6 102.6(3) . .
O6 Cu1 Er1 43.5(2) . .
O6 Cu1 Er2 88.7(2) . .
O7 Cu1 Er1 143.1(3) . .
O7 Cu1 Er2 139.5(3) . .
O7 Cu1 O1OH 99.4(4) . .
O7 Cu1 O2OH 171.0(4) . .
O7 Cu1 O4 87.0(4) . .
O7 Cu1 O6 105.0(3) . .
Er1 P1 Er3 84.91(8) . 3_445
O1P P1 Er1 55.2(3) . .
O1P P1 Er3 126.2(3) . 3_445
O1P P1 O2P 105.0(5) . 3_445
O1P P1 O3P 112.5(5) . 3_445
O1P P1 C1P 108.3(5) . .
O2P P1 Er1 49.9(3) 3_445 .
O2P P1 Er3 46.9(4) 3_445 3_445
O2P P1 O3P 108.5(5) 3_445 3_445
O2P P1 C1P 110.5(5) 3_445 .
O3P P1 Er1 127.3(3) 3_445 .
O3P P1 Er3 61.8(3) 3_445 3_445
O3P P1 C1P 111.8(5) 3_445 .
C1P P1 Er1 120.7(4) . .
C1P P1 Er3 123.7(4) . 3_445
O4P P8 Er2 50.9(3) . .
O4P P8 C5P 106.2(5) . .
O5P P8 Er2 136.5(3) . .
O5P P8 O4P 113.7(5) . .
O5P P8 O6P 113.7(5) . .
O5P P8 C5P 107.8(5) . .
O6P P8 Er2 52.8(3) . .
O6P P8 O4P 103.1(4) . .
O6P P8 C5P 112.2(5) . .
C5P P8 Er2 115.5(4) . .
C1 O1 Er3 147.1(8) 2_455 .
Er3 O1OH Er2 101.3(3) . .
Cu1 O1OH Er2 101.0(3) . .
Cu1 O1OH Er3 120.1(4) . .
Er2 O1P Er1 108.8(3) . .
P1 O1P Er1 95.3(4) . .
P1 O1P Er2 139.1(5) . .
C1 O2 Er1 131.8(8) . .
Er2 O2OH Er1 110.6(3) . .
Cu1 O2OH Er1 102.1(3) . .
Cu1 O2OH Er2 106.3(3) . .
Er3 O2P Er1 123.2(3) . 2_455
P1 O2P Er1 100.9(4) 2_455 2_455
P1 O2P Er3 105.2(5) 2_455 .
C6 O3 Er1 138.4(9) . .
Er2 O3OH Er2 108.9(3) 2_455 .
Er2 O3OH Er2 108.9(3) . 3_445
Er2 O3OH Er2 108.9(3) 2_455 3_445
Er2 O3P Er3 91.2(3) . .
P1 O3P Er2 135.2(5) 2_455 .
P1 O3P Er3 89.2(4) 2_455 .
C6 O4 Cu1 124.3(9) . .
Er3 O4P Er2 103.3(3) . .
P8 O4P Er2 98.5(4) . .
P8 O4P Er3 134.4(5) . .
C11 O5 Er1 92.8(7) . .
P8 O5P Er1 133.2(4) . 2_455
Cu1 O6 Er1 94.4(3) . .
C11 O6 Er1 92.6(7) . .
C11 O6 Cu1 144.1(7) . .
Er2 O6P Er2 103.3(3) . 2_455
P8 O6P Er2 134.4(5) . 2_455
P8 O6P Er2 96.6(4) . .
C16 O7 Cu1 124.7(9) . .
C16 O8 Er3 145.5(9) . .
C21 O9 Er3 91.8(8) . .
C21 O10 Er3 91.6(8) . .
O1 C1 O2 124.6(12) 3_445 .
O1 C1 C2 117.4(11) 3_445 .
O2 C1 C2 118.0(12) . .
C2P C1P P1 108.2(9) . .
C2P C1P C3P 108.5(11) . .
C2P C1P C4P 111.1(11) . .
C3P C1P P1 109.3(8) . .
C4P C1P P1 109.8(9) . .
C4P C1P C3P 109.8(11) . .
C3 C2 C1 107.5(12) . .
C4 C2 C1 106.1(12) . .
C4 C2 C3 107.0(15) . .
C5 C2 C1 112.9(12) . .
C5 C2 C3 111.8(15) . .
C5 C2 C4 111.1(16) . .
C6P C5P P8 110.3(8) . .
C6P C5P C8P 109.3(10) . .
C7P C5P P8 109.9(8) . .
C7P C5P C6P 109.6(10) . .
C7P C5P C8P 111.0(10) . .
C8P C5P P8 106.6(9) . .
O3 C6 O4 124.7(13) . .
O3 C6 C7 119.2(12) . .
O4 C6 C7 116.0(12) . .
C6 C7 C9 110.2(12) . .
C8 C7 C6 106.1(11) . .
C8 C7 C9 110.3(12) . .
C8 C7 C10 107.8(13) . .
C10 C7 C6 111.3(11) . .
C10 C7 C9 111.1(13) . .
O5 C11 Er1 60.7(6) . .
O5 C11 O6 119.4(11) . .
O5 C11 C12 123.4(11) . .
O6 C11 Er1 59.6(6) . .
O6 C11 C12 117.1(11) . .
C12 C11 Er1 167.7(9) . .
C11 C12 C13 108.7(12) . .
C11 C12 C14 110.6(12) . .
C14 C12 C13 109.8(12) . .
C15 C12 C11 107.2(11) . .
C15 C12 C13 111.3(14) . .
C15 C12 C14 109.2(13) . .
O7 C16 C17 116.3(13) . .
O8 C16 O7 125.2(13) . .
O8 C16 C17 118.5(12) . .
C16 C17 C19 105.5(12) . .
C18 C17 C16 108.5(13) . .
C18 C17 C19 109.0(13) . .
C18 C17 C20 112.3(14) . .
C20 C17 C16 111.5(11) . .
C20 C17 C19 109.8(13) . .
O9 C21 Er3 60.2(7) . .
O9 C21 C22 119.7(14) . .
O10 C21 Er3 60.7(7) . .
O10 C21 O9 120.3(12) . .
O10 C21 C22 120.0(14) . .
C22 C21 Er3 172.6(11) . .
C21 C22 C25 107.9(15) . .
C23 C22 C21 107.9(13) . .
C23 C22 C25 101.7(18) . .
C24 C22 C21 112.5(15) . .
C24 C22 C23 120(2) . .
C24 C22 C25 105.3(17) . .
N1 Cu2 N1 110.4(3) . 2_445
N1 Cu2 N1 110.4(3) . 3_545
N1 Cu2 N1 110.4(3) 3_545 2_445
N2 Cu2 N1 108.5(3) . 3_545
N2 Cu2 N1 108.5(3) . .
N2 Cu2 N1 108.5(3) . 2_445
C26 N1 Cu2 176.7(14) . .
C28 N2 Cu2 180.0 . .
N1 C26 C27 178.9(18) . .
N2 C28 C29 180.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Er1 Er2 3.9104(8) .
Er1 Cu1 3.4331(16) .
Er1 P1 3.092(3) .
Er1 O1P 2.550(9) .
Er1 O2 2.273(9) .
Er1 O2OH 2.454(8) .
Er1 O2P 2.407(9) 3_445
Er1 O3 2.269(8) .
Er1 O5 2.395(8) .
Er1 O5P 2.245(7) 3_445
Er1 O6 2.370(8) .
Er1 C11 2.745(12) .
Er2 Er2 3.8514(9) 2_455
Er2 Er3 3.6728(8) .
Er2 Cu1 3.4020(16) .
Er2 P8 3.030(3) .
Er2 O1OH 2.420(8) .
Er2 O1P 2.255(9) .
Er2 O2OH 2.301(8) .
Er2 O3OH 2.366(4) .
Er2 O3P 2.319(8) .
Er2 O4P 2.376(8) .
Er2 O6P 2.429(8) .
Er2 O6P 2.481(8) 3_445
Er3 P1 3.178(3) 2_455
Er3 O1 2.235(8) .
Er3 O1OH 2.328(8) .
Er3 O2P 2.406(9) .
Er3 O3P 2.801(9) .
Er3 O4P 2.308(8) .
Er3 O8 2.237(9) .
Er3 O9 2.341(8) .
Er3 O10 2.353(9) .
Er3 C21 2.698(14) .
Cu1 O1OH 1.975(8) .
Cu1 O2OH 1.941(8) .
Cu1 O4 1.960(9) .
Cu1 O6 2.309(8) .
Cu1 O7 1.926(9) .
P1 Er3 3.178(3) 3_445
P1 O1P 1.529(9) .
P1 O2P 1.538(9) 3_445
P1 O3P 1.540(9) 3_445
P1 C1P 1.817(12) .
P8 O4P 1.559(8) .
P8 O5P 1.487(8) .
P8 O6P 1.552(8) .
P8 C5P 1.821(12) .
O1 C1 1.256(15) 2_455
O2 C1 1.260(14) .
O2P Er1 2.407(9) 2_455
O2P P1 1.538(9) 2_455
O3 C6 1.253(15) .
O3OH Er2 2.366(4) 2_455
O3OH Er2 2.366(4) 3_445
O3P P1 1.539(9) 2_455
O4 C6 1.273(15) .
O5 C11 1.229(14) .
O5P Er1 2.245(7) 2_455
O6 C11 1.281(14) .
O6P Er2 2.482(8) 2_455
O7 C16 1.248(15) .
O8 C16 1.237(16) .
O9 C21 1.266(16) .
O10 C21 1.255(17) .
C1 O1 1.256(15) 3_445
C1 C2 1.545(18) .
C1P C2P 1.520(17) .
C1P C3P 1.541(17) .
C1P C4P 1.527(17) .
C2 C3 1.52(2) .
C2 C4 1.49(2) .
C2 C5 1.47(2) .
C5P C6P 1.513(16) .
C5P C7P 1.511(16) .
C5P C8P 1.537(16) .
C6 C7 1.516(18) .
C7 C8 1.510(19) .
C7 C9 1.52(2) .
C7 C10 1.513(19) .
C11 C12 1.532(18) .
C12 C13 1.54(2) .
C12 C14 1.54(2) .
C12 C15 1.52(2) .
C16 C17 1.535(18) .
C17 C18 1.51(2) .
C17 C19 1.54(2) .
C17 C20 1.52(2) .
C21 C22 1.532(19) .
C22 C23 1.49(3) .
C22 C24 1.43(2) .
C22 C25 1.59(3) .
Cu2 N1 2.002(13) .
Cu2 N1 2.002(13) 3_545
Cu2 N1 2.002(13) 2_445
Cu2 N2 1.99(2) .
N1 C26 1.119(18) .
N2 C28 1.12(3) .
C26 C27 1.44(2) .
C28 C29 1.47(4) .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
Er1 P1 O1P Er2 126.9(8) . .
Er1 P1 C1P C2P 120.7(9) . .
Er1 P1 C1P C3P 2.7(10) . .
Er1 P1 C1P C4P -117.9(9) . .
Er1 O2 C1 O1 -21.0(18) . 3_445
Er1 O2 C1 C2 159.3(8) . .
Er1 O3 C6 O4 33(2) . .
Er1 O3 C6 C7 -144.0(10) . .
Er1 O5 C11 O6 10.7(11) . .
Er1 O5 C11 C12 -166.4(11) . .
Er1 O6 C11 O5 -10.8(11) . .
Er1 O6 C11 C12 166.5(10) . .
Er1 C11 C12 C13 -131(4) . .
Er1 C11 C12 C14 108(4) . .
Er1 C11 C12 C15 -11(5) . .
Er2 P8 O4P Er3 -118.2(7) . .
Er2 P8 O5P Er1 -10.5(10) . 2_455
Er2 P8 O6P Er2 116.0(7) . 2_455
Er2 P8 C5P C6P -12.9(10) . .
Er2 P8 C5P C7P 108.1(8) . .
Er2 P8 C5P C8P -131.5(8) . .
Er3 P1 O1P Er1 -50.1(4) 3_445 .
Er3 P1 O1P Er2 76.9(8) 3_445 .
Er3 P1 C1P C2P -133.5(8) 3_445 .
Er3 P1 C1P C3P 108.5(8) 3_445 .
Er3 P1 C1P C4P -12.0(12) 3_445 .
Er3 O8 C16 O7 17(3) . .
Er3 O8 C16 C17 -164.5(11) . .
Er3 O9 C21 O10 8.7(14) . .
Er3 O9 C21 C22 -171.4(13) . .
Er3 O10 C21 O9 -8.7(14) . .
Er3 O10 C21 C22 171.5(13) . .
Cu1 O4 C6 O3 -10.2(19) . .
Cu1 O4 C6 C7 166.7(9) . .
Cu1 O6 C11 Er1 -101.1(12) . .
Cu1 O6 C11 O5 -111.9(13) . .
Cu1 O6 C11 C12 65.4(17) . .
Cu1 O7 C16 O8 24.1(19) . .
Cu1 O7 C16 C17 -154.7(9) . .
O1 C1 C2 C3 50.9(16) 3_445 .
O1 C1 C2 C4 -63.3(17) 3_445 .
O1 C1 C2 C5 174.7(14) 3_445 .
O1P P1 C1P C2P 60.8(10) . .
O1P P1 C1P C3P -57.2(10) . .
O1P P1 C1P C4P -177.7(9) . .
O2 C1 C2 C3 -129.3(14) . .
O2 C1 C2 C4 116.5(15) . .
O2 C1 C2 C5 -5.5(19) . .
O2P P1 O1P Er1 -2.9(5) 3_445 .
O2P P1 O1P Er2 124.0(7) 3_445 .
O2P P1 C1P C2P 175.3(9) 3_445 .
O2P P1 C1P C3P 57.3(10) 3_445 .
O2P P1 C1P C4P -63.2(11) 3_445 .
O3 C6 C7 C8 109.2(14) . .
O3 C6 C7 C9 -131.4(13) . .
O3 C6 C7 C10 -7.8(19) . .
O3P P1 O1P Er1 -120.7(4) 3_445 .
O3P P1 O1P Er2 6.2(9) 3_445 .
O3P P1 C1P C2P -63.6(10) 3_445 .
O3P P1 C1P C3P 178.4(8) 3_445 .
O3P P1 C1P C4P 57.8(11) 3_445 .
O4 C6 C7 C8 -67.9(16) . .
O4 C6 C7 C9 51.5(16) . .
O4 C6 C7 C10 175.1(13) . .
O4P P8 O5P Er1 -67.9(8) . 2_455
O4P P8 O6P Er2 -7.9(4) . .
O4P P8 O6P Er2 108.1(6) . 2_455
O4P P8 C5P C6P 41.0(10) . .
O4P P8 C5P C7P 162.0(9) . .
O4P P8 C5P C8P -77.6(9) . .
O5 C11 C12 C13 -25.5(18) . .
O5 C11 C12 C14 -146.1(12) . .
O5 C11 C12 C15 94.9(15) . .
O5P P8 O4P Er2 131.7(4) . .
O5P P8 O4P Er3 13.5(8) . .
O5P P8 O6P Er2 -15.5(8) . 2_455
O5P P8 O6P Er2 -131.4(4) . .
O5P P8 C5P C6P 163.1(8) . .
O5P P8 C5P C7P -75.9(10) . .
O5P P8 C5P C8P 44.5(10) . .
O6 C11 C12 C13 157.4(12) . .
O6 C11 C12 C14 36.7(16) . .
O6 C11 C12 C15 -82.2(15) . .
O6P P8 O4P Er2 8.1(5) . .
O6P P8 O4P Er3 -110.1(6) . .
O6P P8 O5P Er1 49.7(8) . 2_455
O6P P8 C5P C6P -70.9(9) . .
O6P P8 C5P C7P 50.1(10) . .
O6P P8 C5P C8P 170.5(8) . .
O7 C16 C17 C18 -120.7(14) . .
O7 C16 C17 C19 122.6(13) . .
O7 C16 C17 C20 3.4(19) . .
O8 C16 C17 C18 60.5(17) . .
O8 C16 C17 C19 -56.2(16) . .
O8 C16 C17 C20 -175.4(13) . .
O9 C21 C22 C23 126.8(19) . .
O9 C21 C22 C24 -8(3) . .
O9 C21 C22 C25 -124.0(17) . .
O10 C21 C22 C23 -53(2) . .
O10 C21 C22 C24 171.5(19) . .
O10 C21 C22 C25 56(2) . .
C1P P1 O1P Er1 115.2(5) . .
C1P P1 O1P Er2 -117.9(8) . .
C5P P8 O4P Er2 -110.0(5) . .
C5P P8 O4P Er3 131.8(6) . .
C5P P8 O5P Er1 174.7(6) . 2_455
C5P P8 O6P Er2 -138.1(6) . 2_455
C5P P8 O6P Er2 105.9(5) . .
