#------------------------------------------------------------------------------
#$Date: 2016-03-25 14:00:43 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179875 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/71/7017136.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_7017136
loop_
_publ_author_name
'Andrews, Philip C.'
'Gee, William J.'
'Junk, Peter C.'
'Maclellan, Jonathan G.'
_publ_section_title
;
 Systematic study of the formation of the lanthanoid cubane cluster motif
 mediated by steric modification of diketonate ligands.
;
_journal_issue                   45
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12169
_journal_page_last               12179
_journal_paper_doi               10.1039/c1dt10580a
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety         'C192 H184 Er9 O42, C6 H16 N'
_chemical_formula_sum            'C198 H200 Er9 N O42'
_chemical_formula_weight         4770.93
_chemical_name_systematic
;
?
;
_space_group_IT_number           79
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'I 4'
_symmetry_space_group_name_H-M   'I 4'
_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                90.00
_cell_formula_units_Z            2
_cell_length_a                   21.708(3)
_cell_length_b                   21.708(3)
_cell_length_c                   25.682(5)
_cell_measurement_reflns_used    22589
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.00
_cell_measurement_theta_min      1.23
_cell_volume                     12102(3)
_computing_cell_refinement       'DENZO-SMN (Otwinoski & Minor, 1997)'
_computing_data_collection       'Nonius Collect'
_computing_data_reduction        'DENZO-SMN (Otwinoski & Minor, 1997)'
_computing_molecular_graphics    'X-Seed / POV-Ray'
_computing_publication_material  'CIFTAB (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       'phi and omega scans'
_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  0.1029
_diffrn_reflns_av_sigmaI/netI    0.1255
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            22589
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         1.23
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.140
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.281
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             4568
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_platon_squeeze_details
;
;
_refine_diff_density_max         1.167
_refine_diff_density_min         -2.353
_refine_diff_density_rms         0.248
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.13(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     434
_refine_ls_number_reflns         10010
_refine_ls_number_restraints     66
_refine_ls_restrained_S_all      0.994
_refine_ls_R_factor_all          0.1035
_refine_ls_R_factor_gt           0.0660
_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)+(0.0900P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1572
_refine_ls_wR_factor_ref         0.1712
_reflns_number_gt                6500
_reflns_number_total             10010
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt10580a.txt
_cod_data_source_block           erpensq
_cod_original_cell_volume        12103(3)
_cod_database_code               7017136
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x, z'
'-x, -y, z'
'y, -x, z'
'x+1/2, y+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'y+1/2, -x+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
Er1 Er 0.96960(3) 0.11164(3) 0.52592(3) 0.03862(19) Uani 1 1 d .
Er2 Er 1.0000 0.0000 0.42174(5) 0.0365(4) Uani 1 4 d S
Er3 Er 1.10062(3) -0.05684(3) 0.31678(3) 0.0444(2) Uani 1 1 d .
O1 O 1.0460(5) 0.0827(4) 0.4705(4) 0.036(3) Uani 1 1 d .
H1 H 1.0651 0.1164 0.4495 0.044 Uiso 1 1 calc R
O2 O 1.0000 0.0000 0.5365(6) 0.031(5) Uani 1 4 d S
O3 O 1.0909(5) 0.0277(4) 0.3718(4) 0.040(3) Uani 1 1 d .
H3A H 1.1283 0.0385 0.3926 0.047 Uiso 1 1 calc R
O4 O 1.0000 0.0000 0.3083(8) 0.048(6) Uani 1 4 d S
O5 O 0.8884(5) 0.1740(5) 0.5489(4) 0.049(3) Uani 1 1 d .
O6 O 0.9493(5) 0.1719(5) 0.4531(4) 0.046(3) Uani 1 1 d .
O7 O 1.0137(5) 0.2053(5) 0.5495(4) 0.049(3) Uani 1 1 d .
O8 O 1.0497(5) 0.0907(5) 0.5841(4) 0.043(3) Uani 1 1 d .
O9 O 1.2019(5) -0.0468(5) 0.2949(3) 0.040(3) Uani 1 1 d .
O10 O 1.1583(5) -0.0858(5) 0.3896(4) 0.050(3) Uani 1 1 d .
O11 O 1.1559(5) 0.1324(6) 0.2938(4) 0.061(3) Uani 1 1 d .
O12 O 1.1007(6) 0.0284(5) 0.2575(4) 0.051(3) Uani 1 1 d .
C1 C 0.8633(8) 0.2206(7) 0.5315(6) 0.053(5) Uani 1 1 d .
C2 C 0.8184(4) 0.2510(4) 0.5691(3) 0.064(5) Uani 1 1 d G
C3 C 0.8374(5) 0.2582(4) 0.6205(3) 0.114(9) Uani 1 1 d G
H3 H 0.8779 0.2465 0.6304 0.136 Uiso 1 1 calc R
C4 C 0.7972(6) 0.2824(5) 0.6572(3) 0.20(2) Uani 1 1 d G
H4 H 0.8102 0.2872 0.6923 0.245 Uiso 1 1 calc R
C5 C 0.7379(5) 0.2994(6) 0.6427(4) 0.148(14) Uani 1 1 d G
H5 H 0.7104 0.3159 0.6679 0.177 Uiso 1 1 calc R
C6 C 0.7189(4) 0.2922(6) 0.5914(4) 0.23(2) Uani 1 1 d G
H6 H 0.6783 0.3039 0.5815 0.276 Uiso 1 1 calc R
C7 C 0.7591(4) 0.2681(5) 0.5546(4) 0.157(13) Uani 1 1 d G
H7 H 0.7461 0.2632 0.5195 0.188 Uiso 1 1 calc R
C8 C 0.8756(3) 0.2446(3) 0.4829(2) 0.044(4) Uani 1 1 d GD
C9 C 0.9169(4) 0.2202(4) 0.4476(3) 0.048(4) Uani 1 1 d GD
C10 C 0.9164(4) 0.2533(5) 0.3963(2) 0.046(4) Uani 1 1 d GD
H10A H 0.8964 0.2283 0.3689 0.055 Uiso 1 1 calc R
H10B H 0.9585 0.2645 0.3851 0.055 Uiso 1 1 calc R
C11 C 0.8789(4) 0.3094(5) 0.4096(3) 0.140(11) Uani 1 1 d GD
H11A H 0.9065 0.3454 0.4135 0.168 Uiso 1 1 calc R
H11B H 0.8496 0.3181 0.3810 0.168 Uiso 1 1 calc R
C12 C 0.8439(4) 0.2994(4) 0.4593(3) 0.095(8) Uani 1 1 d GD
H12A H 0.7999 0.2905 0.4523 0.114 Uiso 1 1 calc R
H12B H 0.8468 0.3359 0.4824 0.114 Uiso 1 1 calc R
C13 C 1.0439(4) 0.2250(8) 0.5876(4) 0.060(5) Uani 1 1 d G
C14 C 1.0483(4) 0.2912(3) 0.5885(3) 0.058(5) Uani 1 1 d G
C15 C 1.0031(5) 0.3259(4) 0.5637(3) 0.110(9) Uani 1 1 d G
H15 H 0.9695 0.3059 0.5472 0.132 Uiso 1 1 calc R
C16 C 1.0071(6) 0.3898(4) 0.5633(4) 0.120(10) Uani 1 1 d G
H16 H 0.9763 0.4135 0.5464 0.144 Uiso 1 1 calc R
C17 C 1.0564(7) 0.4190(3) 0.5875(4) 0.147(13) Uani 1 1 d G
H17 H 1.0591 0.4627 0.5872 0.176 Uiso 1 1 calc R
C18 C 1.1016(6) 0.3843(3) 0.6122(4) 0.174(16) Uani 1 1 d G
H18 H 1.1352 0.4043 0.6288 0.208 Uiso 1 1 calc R
C19 C 1.0975(4) 0.3204(3) 0.6127(3) 0.150(14) Uani 1 1 d G
H19 H 1.1284 0.2968 0.6296 0.180 Uiso 1 1 calc R
C20 C 1.0669(3) 0.1878(3) 0.6261(2) 0.053(5) Uani 1 1 d GD
C21 C 1.0701(4) 0.1246(3) 0.6234(3) 0.050(5) Uani 1 1 d GD
C22 C 1.0998(5) 0.0949(4) 0.6695(3) 0.059(5) Uani 1 1 d GD
H22A H 1.1427 0.0822 0.6621 0.070 Uiso 1 1 calc R
H22B H 1.0759 0.0591 0.6822 0.070 Uiso 1 1 calc R
C23 C 1.0970(5) 0.1498(4) 0.7078(2) 0.187(17) Uani 1 1 d GD
H23A H 1.0597 0.1467 0.7297 0.225 Uiso 1 1 calc R
H23B H 1.1336 0.1494 0.7308 0.225 Uiso 1 1 calc R
C24 C 1.0955(4) 0.2084(4) 0.6766(2) 0.117(10) Uani 1 1 d GD
H24A H 1.1375 0.2249 0.6710 0.140 Uiso 1 1 calc R
H24B H 1.0701 0.2402 0.6939 0.140 Uiso 1 1 calc R
C25 C 1.2541(8) -0.0567(6) 0.3156(5) 0.066(5) Uani 1 1 d G
C26 C 1.3098(4) -0.0421(3) 0.2787(3) 0.076(6) Uani 1 1 d G
C27 C 1.3610(3) -0.0092(4) 0.2955(4) 0.108(9) Uani 1 1 d G
H27 H 1.3631 0.0049 0.3305 0.130 Uiso 1 1 calc R
C28 C 1.4089(4) 0.0031(6) 0.2612(5) 0.119(10) Uani 1 1 d G
H28 H 1.4439 0.0257 0.2727 0.143 Uiso 1 1 calc R
C29 C 1.4058(5) -0.0175(6) 0.2101(5) 0.145(13) Uani 1 1 d G
H29 H 1.4385 -0.0091 0.1866 0.173 Uiso 1 1 calc R
C30 C 1.3546(6) -0.0505(6) 0.1932(4) 0.130(12) Uani 1 1 d G
H30 H 1.3524 -0.0646 0.1583 0.156 Uiso 1 1 calc R
C31 C 1.3066(5) -0.0628(5) 0.2275(3) 0.109(9) Uani 1 1 d G
H31 H 1.2717 -0.0853 0.2160 0.131 Uiso 1 1 calc R
C32 C 1.2622(3) -0.0833(3) 0.3630(3) 0.047(4) Uani 1 1 d GD
C33 C 1.2151(4) -0.0960(4) 0.3975(3) 0.064(5) Uani 1 1 d GD
C34 C 1.2374(5) -0.1195(5) 0.4494(3) 0.085(7) Uani 1 1 d GD
H34A H 1.2128 -0.1551 0.4616 0.103 Uiso 1 1 calc R
H34B H 1.2371 -0.0868 0.4763 0.103 Uiso 1 1 calc R
C35 C 1.3038(5) -0.1387(5) 0.4344(3) 0.108(9) Uani 1 1 d GD
H35A H 1.3319 -0.1338 0.4645 0.130 Uiso 1 1 calc R
H35B H 1.3048 -0.1822 0.4229 0.130 Uiso 1 1 calc R
C36 C 1.3224(4) -0.0964(4) 0.3905(3) 0.070(6) Uani 1 1 d GD
H36A H 1.3521 -0.1168 0.3669 0.084 Uiso 1 1 calc R
H36B H 1.3411 -0.0580 0.4040 0.084 Uiso 1 1 calc R
C37 C 1.1992(6) 0.1208(6) 0.2590(6) 0.074(6) Uani 1 1 d G
C38 C 1.2503(4) 0.1625(4) 0.2680(3) 0.071(6) Uani 1 1 d G
C39 C 1.2460(6) 0.2179(5) 0.2950(4) 0.096(8) Uani 1 1 d G
H39 H 1.2067 0.2336 0.3045 0.116 Uiso 1 1 calc R
C40 C 1.2990(6) 0.2502(5) 0.3080(4) 0.128(11) Uani 1 1 d G
H40 H 1.2960 0.2880 0.3264 0.153 Uiso 1 1 calc R
C41 C 1.3565(6) 0.2272(6) 0.2941(4) 0.124(11) Uani 1 1 d G
H41 H 1.3927 0.2493 0.3030 0.149 Uiso 1 1 calc R
C42 C 1.3609(4) 0.1719(6) 0.2672(5) 0.131(11) Uani 1 1 d G
H42 H 1.4001 0.1561 0.2577 0.157 Uiso 1 1 calc R
C43 C 1.3078(4) 0.1395(5) 0.2541(4) 0.090(7) Uani 1 1 d G
H43 H 1.3108 0.1017 0.2357 0.108 Uiso 1 1 calc R
C44 C 1.1902(4) 0.0814(4) 0.2217(3) 0.065(6) Uani 1 1 d GD
C45 C 1.1422(4) 0.0398(5) 0.2193(4) 0.076(7) Uani 1 1 d GD
C46 C 1.1410(5) -0.0021(5) 0.1728(4) 0.082(6) Uani 1 1 d GD
H46A H 1.0994 -0.0051 0.1571 0.099 Uiso 1 1 calc R
H46B H 1.1567 -0.0438 0.1809 0.099 Uiso 1 1 calc R
C47 C 1.1864(6) 0.0352(5) 0.1381(3) 0.117(10) Uani 1 1 d GD
H47A H 1.2113 0.0067 0.1165 0.141 Uiso 1 1 calc R
H47B H 1.1632 0.0627 0.1145 0.141 Uiso 1 1 calc R
C48 C 1.2280(5) 0.0726(5) 0.1726(3) 0.100(8) Uani 1 1 d GD
H48A H 1.2380 0.1127 0.1563 0.120 Uiso 1 1 calc R
H48B H 1.2667 0.0502 0.1801 0.120 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'
Er Er -0.2586 4.9576 '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'
N N 0.0061 0.0033 '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
O1 Er1 O5 151.9(4) . .
O1 Er1 O1 78.6(5) . 2_645
O5 Er1 O1 98.3(4) . 2_645
O1 Er1 O6 77.9(4) . .
O5 Er1 O6 74.3(4) . .
O1 Er1 O6 76.0(4) 2_645 .
O1 Er1 O7 95.9(4) . .
O5 Er1 O7 74.6(4) . .
O1 Er1 O7 154.2(4) 2_645 .
O6 Er1 O7 78.2(4) . .
O1 Er1 O8 78.7(3) . .
O5 Er1 O8 121.4(4) . .
O1 Er1 O8 129.7(4) 2_645 .
O6 Er1 O8 139.9(4) . .
O7 Er1 O8 72.4(4) . .
O1 Er1 O8 129.3(3) . 2_645
O5 Er1 O8 75.6(4) . 2_645
O1 Er1 O8 76.7(3) 2_645 2_645
O6 Er1 O8 135.5(4) . 2_645
O7 Er1 O8 123.5(3) . 2_645
O8 Er1 O8 84.2(5) . 2_645
O1 Er1 O2 67.1(4) . .
O5 Er1 O2 137.5(3) . .
O1 Er1 O2 66.6(4) 2_645 .
O6 Er1 O2 132.6(4) . .
O7 Er1 O2 134.6(3) . .
O8 Er1 O2 63.3(4) . .
O8 Er1 O2 62.5(4) 2_645 .
O1 Er1 Er1 39.6(3) . 4_665
O5 Er1 Er1 163.3(3) . 4_665
O1 Er1 Er1 96.9(2) 2_645 4_665
O6 Er1 Er1 116.4(3) . 4_665
O7 Er1 Er1 94.4(3) . 4_665
O8 Er1 Er1 42.1(3) . 4_665
O8 Er1 Er1 101.3(3) 2_645 4_665
O2 Er1 Er1 45.33(4) . 4_665
O1 Er1 Er1 97.0(2) . 2_645
O5 Er1 Er1 97.5(3) . 2_645
O1 Er1 Er1 38.9(3) 2_645 2_645
O6 Er1 Er1 113.3(3) . 2_645
O7 Er1 Er1 164.3(3) . 2_645
O8 Er1 Er1 101.6(3) . 2_645
O8 Er1 Er1 40.8(2) 2_645 2_645
O2 Er1 Er1 45.33(4) . 2_645
Er1 Er1 Er1 90.0 4_665 2_645
O1 Er1 Er2 39.7(2) . .
O5 Er1 Er2 135.5(3) . .
O1 Er1 Er2 39.9(2) 2_645 .
O6 Er1 Er2 79.6(3) . .
O7 Er1 Er2 133.8(3) . .
O8 Er1 Er2 101.8(3) . .
O8 Er1 Er2 100.5(3) 2_645 .
O2 Er1 Er2 53.0(4) . .
Er1 Er1 Er2 61.055(11) 4_665 .
Er1 Er1 Er2 61.055(11) 2_645 .
O1 Er2 O1 74.3(2) 4_665 3_755
O1 Er2 O1 74.3(2) 4_665 .
O1 Er2 O1 117.3(5) 3_755 .
O1 Er2 O1 117.3(5) 4_665 2_645
O1 Er2 O1 74.3(2) 3_755 2_645
O1 Er2 O1 74.3(2) . 2_645
O1 Er2 O3 75.7(3) 4_665 4_665
O1 Er2 O3 76.8(3) 3_755 4_665
O1 Er2 O3 141.1(3) . 4_665
O1 Er2 O3 142.8(3) 2_645 4_665
O1 Er2 O3 76.8(3) 4_665 .
O1 Er2 O3 142.8(3) 3_755 .
O1 Er2 O3 75.7(3) . .
O1 Er2 O3 141.1(3) 2_645 .
O3 Er2 O3 73.8(2) 4_665 .
O1 Er2 O3 141.1(3) 4_665 3_755
O1 Er2 O3 75.7(3) 3_755 3_755
O1 Er2 O3 142.8(3) . 3_755
O1 Er2 O3 76.8(3) 2_645 3_755
O3 Er2 O3 73.8(2) 4_665 3_755
O3 Er2 O3 116.3(5) . 3_755
O1 Er2 O3 142.8(3) 4_665 2_645
O1 Er2 O3 141.1(3) 3_755 2_645
O1 Er2 O3 76.8(3) . 2_645
O1 Er2 O3 75.7(3) 2_645 2_645
O3 Er2 O3 116.3(5) 4_665 2_645
O3 Er2 O3 73.8(2) . 2_645
O3 Er2 O3 73.8(2) 3_755 2_645
O1 Er2 Er1 37.1(2) 4_665 4_665
O1 Er2 Er1 91.7(2) 3_755 4_665
O1 Er2 Er1 38.0(2) . 4_665
O1 Er2 Er1 92.2(2) 2_645 4_665
O3 Er2 Er1 111.6(2) 4_665 4_665
O3 Er2 Er1 78.7(3) . 4_665
O3 Er2 Er1 165.0(3) 3_755 4_665
O3 Er2 Er1 113.7(2) 2_645 4_665
O1 Er2 Er1 38.0(2) 4_665 3_755
O1 Er2 Er1 37.1(2) 3_755 3_755
O1 Er2 Er1 92.2(2) . 3_755
O1 Er2 Er1 91.7(2) 2_645 3_755
O3 Er2 Er1 78.7(3) 4_665 3_755
O3 Er2 Er1 113.7(2) . 3_755
O3 Er2 Er1 111.6(2) 3_755 3_755
O3 Er2 Er1 165.0(3) 2_645 3_755
Er1 Er2 Er1 57.89(2) 4_665 3_755
O1 Er2 Er1 91.7(2) 4_665 .
O1 Er2 Er1 92.2(2) 3_755 .
O1 Er2 Er1 37.1(2) . .
O1 Er2 Er1 38.0(2) 2_645 .
O3 Er2 Er1 165.0(3) 4_665 .
O3 Er2 Er1 111.6(2) . .
O3 Er2 Er1 113.7(2) 3_755 .
O3 Er2 Er1 78.7(3) 2_645 .
Er1 Er2 Er1 57.89(2) 4_665 .
Er1 Er2 Er1 86.38(4) 3_755 .
O1 Er2 Er1 92.2(2) 4_665 2_645
O1 Er2 Er1 38.0(2) 3_755 2_645
O1 Er2 Er1 91.7(2) . 2_645
O1 Er2 Er1 37.1(2) 2_645 2_645
O3 Er2 Er1 113.7(2) 4_665 2_645
O3 Er2 Er1 165.0(3) . 2_645
O3 Er2 Er1 78.7(3) 3_755 2_645
O3 Er2 Er1 111.6(2) 2_645 2_645
Er1 Er2 Er1 86.38(4) 4_665 2_645
Er1 Er2 Er1 57.89(2) 3_755 2_645
Er1 Er2 Er1 57.89(2) . 2_645
O3 Er3 O9 150.0(3) 4_665 .
O3 Er3 O3 79.3(5) 4_665 .
O9 Er3 O3 99.3(4) . .
O3 Er3 O11 93.7(4) 4_665 4_665
O9 Er3 O11 75.0(4) . 4_665
O3 Er3 O11 155.1(4) . 4_665
O3 Er3 O10 77.6(4) 4_665 .
O9 Er3 O10 72.9(4) . .
O3 Er3 O10 76.9(4) . .
O11 Er3 O10 78.3(4) 4_665 .
O3 Er3 O12 78.9(3) 4_665 4_665
O9 Er3 O12 121.0(3) . 4_665
O3 Er3 O12 130.1(4) . 4_665
O11 Er3 O12 70.4(4) 4_665 4_665
O10 Er3 O12 139.1(4) . 4_665
O3 Er3 O12 130.9(4) 4_665 .
O9 Er3 O12 76.6(4) . .
O3 Er3 O12 77.1(3) . .
O11 Er3 O12 123.4(4) 4_665 .
O10 Er3 O12 135.7(4) . .
O12 Er3 O12 84.4(6) 4_665 .
O3 Er3 O4 66.7(4) 4_665 .
O9 Er3 O4 140.2(3) . .
O3 Er3 O4 65.7(4) . .
O11 Er3 O4 133.3(4) 4_665 .
O10 Er3 O4 131.8(5) . .
O12 Er3 O4 64.5(4) 4_665 .
O12 Er3 O4 64.4(4) . .
O3 Er3 Er3 39.9(2) 4_665 4_665
O9 Er3 Er3 162.7(2) . 4_665
O3 Er3 Er3 97.1(3) . 4_665
O11 Er3 Er3 92.2(3) 4_665 4_665
O10 Er3 Er3 116.4(3) . 4_665
O12 Er3 Er3 42.2(3) 4_665 4_665
O12 Er3 Er3 102.0(3) . 4_665
O4 Er3 Er3 45.22(4) . 4_665
O3 Er3 Er3 97.4(3) 4_665 2_645
O9 Er3 Er3 99.6(3) . 2_645
O3 Er3 Er3 38.3(3) . 2_645
O11 Er3 Er3 165.2(3) 4_665 2_645
O10 Er3 Er3 113.7(3) . 2_645
O12 Er3 Er3 102.0(3) 4_665 2_645
O12 Er3 Er3 42.0(3) . 2_645
O4 Er3 Er3 45.22(4) . 2_645
Er3 Er3 Er3 90.0 4_665 2_645
O3 Er3 Er2 39.8(3) 4_665 .
O9 Er3 Er2 136.1(2) . .
O3 Er3 Er2 40.3(3) . .
O11 Er3 Er2 132.0(3) 4_665 .
O10 Er3 Er2 79.7(3) . .
O12 Er3 Er2 102.2(3) 4_665 .
O12 Er3 Er2 102.0(3) . .
O4 Er3 Er2 52.0(4) . .
Er3 Er3 Er2 61.202(12) 4_665 .
Er3 Er3 Er2 61.202(12) 2_645 .
Er1 O1 Er1 101.5(4) . 4_665
Er1 O1 Er2 103.2(4) . .
Er1 O1 Er2 102.1(4) 4_665 .
Er1 O1 H1 115.9 . .
Er1 O1 H1 115.9 4_665 .
Er2 O1 H1 115.9 . .
Er1 O2 Er1 89.34(8) 3_755 4_665
Er1 O2 Er1 167.7(7) 3_755 .
Er1 O2 Er1 89.34(8) 4_665 .
Er1 O2 Er1 89.34(8) 3_755 2_645
Er1 O2 Er1 167.7(7) 4_665 2_645
Er1 O2 Er1 89.34(8) . 2_645
Er3 O3 Er3 101.7(4) 2_645 .
Er3 O3 Er2 103.8(4) 2_645 .
Er3 O3 Er2 101.5(4) . .
Er3 O3 H3A 115.9 2_645 .
Er3 O3 H3A 115.9 . .
Er2 O3 H3A 115.9 . .
Er3 O4 Er3 170.0(9) 4_665 2_645
Er3 O4 Er3 89.57(8) 4_665 .
Er3 O4 Er3 89.57(8) 2_645 .
Er3 O4 Er3 89.57(8) 4_665 3_755
Er3 O4 Er3 89.57(8) 2_645 3_755
Er3 O4 Er3 170.0(9) . 3_755
C1 O5 Er1 136.7(11) . .
C9 O6 Er1 131.3(8) . .
C13 O7 Er1 135.7(10) . .
C21 O8 Er1 128.9(7) . .
C21 O8 Er1 126.1(7) . 4_665
Er1 O8 Er1 97.1(4) . 4_665
C25 O9 Er3 137.7(9) . .
C33 O10 Er3 134.1(8) . .
C37 O11 Er3 140.4(12) . 2_645
C45 O12 Er3 127.5(8) . 2_645
C45 O12 Er3 127.0(8) . .
Er3 O12 Er3 95.8(4) 2_645 .
O5 C1 C8 123.6(14) . .
O5 C1 C2 114.1(13) . .
C8 C1 C2 122.3(11) . .
C3 C2 C7 120.0 . .
C3 C2 C1 117.4(6) . .
C7 C2 C1 122.5(6) . .
C2 C3 C4 120.0 . .
C2 C3 H3 120.0 . .
C4 C3 H3 120.0 . .
C5 C4 C3 120.0 . .
C5 C4 H4 120.0 . .
C3 C4 H4 120.0 . .
C4 C5 C6 120.0 . .
C4 C5 H5 120.0 . .
C6 C5 H5 120.0 . .
C5 C6 C7 120.0 . .
C5 C6 H6 120.0 . .
C7 C6 H6 120.0 . .
C6 C7 C2 120.0 . .
C6 C7 H7 120.0 . .
C2 C7 H7 120.0 . .
C1 C8 C9 125.1(7) . .
C1 C8 C12 125.2(7) . .
C9 C8 C12 109.6 . .
O6 C9 C8 127.0(6) . .
O6 C9 C10 119.8(6) . .
C8 C9 C10 112.9 . .
C9 C10 C11 101.1 . .
C9 C10 H10A 111.6 . .
C11 C10 H10A 111.6 . .
C9 C10 H10B 111.6 . .
C11 C10 H10B 111.6 . .
H10A C10 H10B 109.4 . .
C12 C11 C10 110.5 . .
C12 C11 H11A 109.5 . .
C10 C11 H11A 109.5 . .
C12 C11 H11B 109.5 . .
C10 C11 H11B 109.5 . .
H11A C11 H11B 108.1 . .
C11 C12 C8 103.0 . .
C11 C12 H12A 111.2 . .
C8 C12 H12A 111.2 . .
C11 C12 H12B 111.2 . .
C8 C12 H12B 111.2 . .
H12A C12 H12B 109.1 . .
O7 C13 C20 123.6(15) . .
O7 C13 C14 112.8(10) . .
C20 C13 C14 123.5(9) . .
C15 C14 C19 120.0 . .
C15 C14 C13 119.1(4) . .
C19 C14 C13 120.9(4) . .
C16 C15 C14 120.0 . .
C16 C15 H15 120.0 . .
C14 C15 H15 120.0 . .
C15 C16 C17 120.0 . .
C15 C16 H16 120.0 . .
C17 C16 H16 120.0 . .
C18 C17 C16 120.0 . .
C18 C17 H17 120.0 . .
C16 C17 H17 120.0 . .
C17 C18 C19 120.0 . .
C17 C18 H18 120.0 . .
C19 C18 H18 120.0 . .
C18 C19 C14 120.0 . .
C18 C19 H19 120.0 . .
C14 C19 H19 120.0 . .
C13 C20 C21 124.7(7) . .
C13 C20 C24 126.7(7) . .
C21 C20 C24 108.6 . .
O8 C21 C20 125.2(6) . .
O8 C21 C22 120.5(6) . .
C20 C21 C22 114.3 . .
C21 C22 C23 98.9 . .
C21 C22 H22A 112.0 . .
C23 C22 H22A 112.0 . .
C21 C22 H22B 112.0 . .
C23 C22 H22B 112.0 . .
H22A C22 H22B 109.7 . .
C24 C23 C22 108.3 . .
C24 C23 H23A 110.0 . .
C22 C23 H23A 110.0 . .
C24 C23 H23B 110.0 . .
C22 C23 H23B 110.0 . .
H23A C23 H23B 108.4 . .
C23 C24 C20 102.5 . .
C23 C24 H24A 111.3 . .
C20 C24 H24A 111.3 . .
C23 C24 H24B 111.3 . .
C20 C24 H24B 111.3 . .
H24A C24 H24B 109.2 . .
O9 C25 C32 124.3(12) . .
O9 C25 C26 113.5(12) . .
C32 C25 C26 121.9(13) . .
C27 C26 C31 120.0 . .
C27 C26 C25 122.0(6) . .
C31 C26 C25 117.9(6) . .
C26 C27 C28 120.0 . .
C26 C27 H27 120.0 . .
C28 C27 H27 120.0 . .
C29 C28 C27 120.0 . .
C29 C28 H28 120.0 . .
C27 C28 H28 120.0 . .
C28 C29 C30 120.0 . .
C28 C29 H29 120.0 . .
C30 C29 H29 120.0 . .
C31 C30 C29 120.0 . .
C31 C30 H30 120.0 . .
C29 C30 H30 120.0 . .
C30 C31 C26 120.0 . .
C30 C31 H31 120.0 . .
C26 C31 H31 120.0 . .
C25 C32 C33 124.3(7) . .
C25 C32 C36 127.6(7) . .
C33 C32 C36 107.6 . .
O10 C33 C32 125.5(6) . .
O10 C33 C34 120.9(6) . .
C32 C33 C34 113.4 . .
C33 C34 C35 99.8 . .
C33 C34 H34A 111.8 . .
C35 C34 H34A 111.8 . .
C33 C34 H34B 111.8 . .
C35 C34 H34B 111.8 . .
H34A C34 H34B 109.5 . .
C36 C35 C34 105.8 . .
C36 C35 H35A 110.6 . .
C34 C35 H35A 110.6 . .
C36 C35 H35B 110.6 . .
C34 C35 H35B 110.6 . .
H35A C35 H35B 108.7 . .
C35 C36 C32 103.4 . .
C35 C36 H36A 111.1 . .
C32 C36 H36A 111.1 . .
C35 C36 H36B 111.1 . .
C32 C36 H36B 111.1 . .
H36A C36 H36B 109.1 . .
C44 C37 O11 121.1(14) . .
C44 C37 C38 130.0(10) . .
O11 C37 C38 108.6(13) . .
C39 C38 C43 120.0 . .
C39 C38 C37 124.5(5) . .
C43 C38 C37 114.9(5) . .
C38 C39 C40 120.0 . .
C38 C39 H39 120.0 . .
C40 C39 H39 120.0 . .
C41 C40 C39 120.0 . .
C41 C40 H40 120.0 . .
C39 C40 H40 120.0 . .
C40 C41 C42 120.0 . .
C40 C41 H41 120.0 . .
C42 C41 H41 120.0 . .
C41 C42 C43 120.0 . .
C41 C42 H42 120.0 . .
C43 C42 H42 120.0 . .
C42 C43 C38 120.0 . .
C42 C43 H43 120.0 . .
C38 C43 H43 120.0 . .
C37 C44 C45 125.3(6) . .
C37 C44 C48 128.0(6) . .
C45 C44 C48 106.7 . .
O12 C45 C44 126.1(7) . .
O12 C45 C46 117.0(7) . .
C44 C45 C46 116.4 . .
C45 C46 C47 97.4 . .
C45 C46 H46A 112.3 . .
C47 C46 H46A 112.3 . .
C45 C46 H46B 112.3 . .
C47 C46 H46B 112.3 . .
H46A C46 H46B 109.9 . .
C48 C47 C46 108.9 . .
C48 C47 H47A 109.9 . .
C46 C47 H47A 109.9 . .
C48 C47 H47B 109.9 . .
C46 C47 H47B 109.9 . .
H47A C47 H47B 108.3 . .
C47 C48 C44 103.6 . .
C47 C48 H48A 111.0 . .
C44 C48 H48A 111.0 . .
C47 C48 H48B 111.0 . .
C44 C48 H48B 111.0 . .
H48A C48 H48B 109.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Er1 O1 2.275(10) .
Er1 O5 2.299(11) .
Er1 O1 2.311(10) 2_645
Er1 O6 2.324(9) .
Er1 O7 2.328(11) .
Er1 O8 2.338(10) .
Er1 O8 2.400(10) 2_645
Er1 O2 2.5265(18) .
Er1 Er1 3.5523(11) 4_665
Er1 Er1 3.5523(11) 2_645
Er1 Er2 3.6699(13) .
Er2 O1 2.406(10) 4_665
Er2 O1 2.406(10) 3_755
Er2 O1 2.406(10) .
Er2 O1 2.406(10) 2_645
Er2 O3 2.429(10) 4_665
Er2 O3 2.429(10) .
Er2 O3 2.429(10) 3_755
Er2 O3 2.429(10) 2_645
Er2 Er1 3.6699(13) 4_665
Er2 Er1 3.6699(13) 3_755
Er2 Er1 3.6699(13) 2_645
Er3 O3 2.248(10) 4_665
Er3 O9 2.280(11) .
Er3 O3 2.325(9) .
Er3 O11 2.334(11) 4_665
Er3 O10 2.337(11) .
Er3 O12 2.385(11) 4_665
Er3 O12 2.397(11) .
Er3 O4 2.5182(19) .
Er3 Er3 3.5478(11) 4_665
Er3 Er3 3.5478(11) 2_645
O1 Er1 2.311(10) 4_665
O1 H1 1.0000 .
O2 Er1 2.5265(18) 3_755
O2 Er1 2.5265(18) 4_665
O2 Er1 2.5265(18) 2_645
O3 Er3 2.248(10) 2_645
O3 H3A 1.0000 .
O4 Er3 2.5182(19) 4_665
O4 Er3 2.5182(19) 2_645
O4 Er3 2.5182(19) 3_755
O5 C1 1.234(17) .
O6 C9 1.272(13) .
O7 C13 1.253(13) .
O8 C21 1.324(13) .
O8 Er1 2.400(10) 4_665
O9 C25 1.271(19) .
O10 C33 1.269(14) .
O11 C37 1.322(15) .
O11 Er3 2.334(11) 2_645
O12 C45 1.353(14) .
O12 Er3 2.385(11) 2_645
C1 C8 1.378(18) .
C1 C2 1.524(17) .
C2 C3 1.3900 .
C2 C7 1.3900 .
C3 C4 1.3900 .
C3 H3 0.9500 .
C4 C5 1.3900 .
C4 H4 0.9500 .
C5 C6 1.3900 .
C5 H5 0.9500 .
C6 C7 1.3900 .
C6 H6 0.9500 .
C7 H7 0.9500 .
C8 C9 1.3804 .
C8 C12 1.5023 .
C9 C10 1.4982 .
C10 C11 1.5040 .
C10 H10A 0.9900 .
C10 H10B 0.9900 .
C11 C12 1.5006 .
C11 H11A 0.9900 .
C11 H11B 0.9900 .
C12 H12A 0.9900 .
C12 H12B 0.9900 .
C13 C20 1.370(12) .
C13 C14 1.442(18) .
C14 C15 1.3900 .
C14 C19 1.3900 .
C15 C16 1.3900 .
C15 H15 0.9500 .
C16 C17 1.3900 .
C16 H16 0.9500 .
C17 C18 1.3900 .
C17 H17 0.9500 .
C18 C19 1.3900 .
C18 H18 0.9500 .
C19 H19 0.9500 .
C20 C21 1.3763 .
C20 C24 1.5060 .
C21 C22 1.4935 .
C22 C23 1.5455 .
C22 H22A 0.9900 .
C22 H22B 0.9900 .
C23 C24 1.5041 .
C23 H23A 0.9900 .
C23 H23B 0.9900 .
C24 H24A 0.9900 .
C24 H24B 0.9900 .
C25 C32 1.357(17) .
C25 C26 1.569(14) .
C26 C27 1.3900 .
C26 C31 1.3900 .
C27 C28 1.3900 .
C27 H27 0.9500 .
C28 C29 1.3900 .
C28 H28 0.9500 .
C29 C30 1.3900 .
C29 H29 0.9500 .
C30 C31 1.3900 .
C30 H30 0.9500 .
C31 H31 0.9500 .
C32 C33 1.3826 .
C32 C36 1.5126 .
C33 C34 1.5060 .
C34 C35 1.5487 .
C34 H34A 0.9900 .
C34 H34B 0.9900 .
C35 C36 1.5103 .
C35 H35A 0.9900 .
C35 H35B 0.9900 .
C36 H36A 0.9900 .
C36 H36B 0.9900 .
C37 C44 1.298(19) .
C37 C38 1.451(19) .
C38 C39 1.3900 .
C38 C43 1.3900 .
C39 C40 1.3900 .
C39 H39 0.9500 .
C40 C41 1.3900 .
C40 H40 0.9500 .
C41 C42 1.3900 .
C41 H41 0.9500 .
C42 C43 1.3900 .
C42 H42 0.9500 .
C43 H43 0.9500 .
C44 C45 1.3825 .
C44 C48 1.5170 .
C45 C46 1.5023 .
C46 C47 1.5567 .
C46 H46A 0.9900 .
C46 H46B 0.9900 .
C47 C48 1.5025 .
C47 H47A 0.9900 .
C47 H47B 0.9900 .
C48 H48A 0.9900 .
C48 H48B 0.9900 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O3 H3A O6 1.00 1.84 2.776(16) 154.5 4_665
O1 H1 O10 1.00 1.84 2.785(16) 156.0 2_645
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.003 -0.001 -0.093 2129 1594 ' '
2 0.000 0.000 0.199 7 1 ' '
3 -0.032 0.495 0.407 2129 1594 ' '
4 0.500 0.500 0.699 7 1 ' '
