#------------------------------------------------------------------------------
#$Date: 2019-11-23 20:48:43 +0200 (Sat, 23 Nov 2019) $
#$Revision: 234926 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/96/4349628.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_4349628
loop_
_publ_author_name
'Tu, Hao-Ran'
'Sun, Wen-Bin'
'Li, Hong-Feng'
'Chen, Peng'
'Tian, Yong-Mei'
'Zhang, Wan-Ying'
'Zhang, Yi-Quan'
'Yan, Peng-Fei'
_publ_section_title
;
 Complementation and joint contribution of appropriate intramolecular
 coupling and local ion symmetry to improve magnetic relaxation in a
 series of dinuclear Dy2 single-molecule magnets
;
_journal_issue                   3
_journal_name_full               'Inorganic Chemistry Frontiers'
_journal_page_first              499
_journal_paper_doi               10.1039/C6QI00508J
_journal_volume                  4
_journal_year                    2017
_chemical_formula_moiety         'C72 H50 Er2 F12 O14'
_chemical_formula_sum            'C72 H50 Er2 F12 O14'
_chemical_formula_weight         1701.64
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2016-01-08
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_audit_update_record
;
2016-03-10 deposited with the CCDC.
2016-12-28 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 105.158(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   26.1533(5)
_cell_length_b                   14.2224(3)
_cell_length_c                   18.6514(5)
_cell_measurement_reflns_used    5561
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.6875
_cell_measurement_theta_min      3.0980
_cell_volume                     6696.3(3)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_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    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'Image Plate'
_diffrn_detector_area_resol_mean 16.1954
_diffrn_detector_type            'Rigaku IP'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.875
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   59.00  108.00   1.0000   23.0000
omega____ theta____ kappa____ phi______ frames
    -       25.4268  178.0000   90.0000 49

#__ type_ start__ end____ width___ exp.time_
  2 omega  -60.00   49.00   1.0000   23.0000
omega____ theta____ kappa____ phi______ frames
    -      -26.6768   77.0000  -90.0000 109

#__ type_ start__ end____ width___ exp.time_
  3 omega  -10.00   16.00   1.0000   23.0000
omega____ theta____ kappa____ phi______ frames
    -      -26.6768  -99.0000  -30.0000 26

#__ type_ start__ end____ width___ exp.time_
  4 omega  -47.00   54.00   1.0000   23.0000
omega____ theta____ kappa____ phi______ frames
    -      -26.6768    0.0000 -120.0000 101
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku R-AXIS SPIDER IP'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0115500000
_diffrn_orient_matrix_UB_12      0.0213799000
_diffrn_orient_matrix_UB_13      0.0348399000
_diffrn_orient_matrix_UB_21      0.0054129000
_diffrn_orient_matrix_UB_22      -0.0450537000
_diffrn_orient_matrix_UB_23      0.0165581000
_diffrn_orient_matrix_UB_31      0.0250385000
_diffrn_orient_matrix_UB_32      -0.0001112000
_diffrn_orient_matrix_UB_33      -0.0080566000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0278
_diffrn_reflns_av_unetI/netI     0.0422
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            17264
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         29.75
_diffrn_reflns_theta_min         3.10
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Mo
_exptl_absorpt_coefficient_mu    2.588
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.98430
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.688
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3352
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.081
_refine_diff_density_min         -0.730
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.973
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     572
_refine_ls_number_reflns         8364
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.973
_refine_ls_R_factor_all          0.0708
_refine_ls_R_factor_gt           0.0412
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0430P)²+15.5390P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0870
_refine_ls_wR_factor_ref         0.1054
_reflns_number_gt                5857
_reflns_number_total             8364
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6qi00508j4.cif
_cod_data_source_block           exp_11161
_cod_database_code               4349628
_reflns_odcompleteness_completeness 99.76
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.50
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Sof(F0AB)=Sof(F1A)=Sof(F3A)=1-FVAR(1)
 Sof(F4)=Sof(F6)=Sof(F5)=FVAR(1)
 Sof(C3AB)=Sof(H3AB)=Sof(C1AB)=Sof(C2AB)=Sof(H2AB)=Sof(C5A)=Sof(H5A)=Sof(C4AB)=
 Sof(C4A)=Sof(C1A)=Sof(H1A)=Sof(C2A)=Sof(H2A)=Sof(C6A)=Sof(H6A)=Sof(C3A)=
 Sof(H3A)=1-FVAR(2)
 Sof(C9)=Sof(C8)=Sof(H8)=Sof(C10)=Sof(H10)=Sof(C5)=Sof(C7)=Sof(H7)=Sof(C6)=
 Sof(C1)=Sof(H1)=Sof(C2)=Sof(H2)=Sof(C4)=Sof(H4)=Sof(C3)=Sof(H3)=FVAR(2)
3.a Aromatic/amide H refined with riding coordinates:
 C34(H34), C22(H22), C26(H26), C12(H12), C33(H33), C21(H21), C24(H24),
 C32(H32), C17(H17), C18(H18), C15(H15), C16(H16), C8(H8), C10(H10), C7(H7),
 C1(H1), C2(H2), C4(H4), C3(H3), C3AB(H3AB), C2AB(H2AB), C5A(H5A), C1A(H1A),
 C2A(H2A), C6A(H6A), C3A(H3A)
3.b Idealised Me refined as rotating group:
 C36(H36a,H36b,H36c), C29(H29a,H29b,H29c)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y, -z+1/2'
3 'x+1/2, y+1/2, z'
4 '-x+1/2, y+1/2, -z+1/2'
5 '-x, -y, -z'
6 'x, -y, z-1/2'
7 '-x+1/2, -y+1/2, -z'
8 '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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
Er1 Er 0.478529(7) 0.376756(15) 0.468974(12) 0.05271(8) Uani 1 d . . .
O1 O 0.51044(11) 0.4716(2) 0.56627(16) 0.0516(7) Uani 1 d . . .
O3 O 0.56318(13) 0.3678(2) 0.4550(2) 0.0625(8) Uani 1 d . . .
O5 O 0.42181(12) 0.2968(3) 0.5230(2) 0.0689(9) Uani 1 d . . .
O7 O 0.53745(16) 0.6003(3) 0.6721(2) 0.0770(11) Uani 1 d . . .
O6 O 0.39302(12) 0.4251(3) 0.4141(2) 0.0724(10) Uani 1 d B . .
O2 O 0.52788(13) 0.2910(2) 0.5899(2) 0.0669(9) Uani 1 d . . .
O4 O 0.48662(15) 0.2298(3) 0.4260(2) 0.0754(10) Uani 1 d . . .
C35 C 0.54187(19) 0.3491(4) 0.6512(3) 0.0629(13) Uani 1 d . . .
C25 C 0.5920(2) 0.3083(4) 0.4357(3) 0.0626(12) Uani 1 d . . .
C31 C 0.5469(2) 0.5072(5) 0.6934(3) 0.0710(14) Uani 1 d . . .
C30 C 0.53264(17) 0.4423(4) 0.6363(3) 0.0563(12) Uani 1 d . . .
C23 C 0.64524(19) 0.3404(4) 0.4310(3) 0.0642(13) Uani 1 d . . .
C13 C 0.37261(19) 0.2850(4) 0.5067(3) 0.0658(13) Uani 1 d A . .
C34 C 0.5642(2) 0.3184(5) 0.7241(3) 0.0851(19) Uani 1 d . . .
H34 H 0.5707 0.2549 0.7344 0.102 Uiso 1 calc . . R
C11 C 0.3463(2) 0.4045(4) 0.4125(3) 0.0739(16) Uani 1 d . . .
F2 F 0.4786(3) 0.0462(3) 0.4197(4) 0.196(3) Uani 1 d . . .
C22 C 0.6581(2) 0.4346(4) 0.4443(4) 0.0870(19) Uani 1 d . . .
H22 H 0.6336 0.4754 0.4556 0.104 Uiso 1 calc . . R
C26 C 0.5747(3) 0.2152(4) 0.4164(4) 0.0832(17) Uani 1 d . . .
H26 H 0.5986 0.1727 0.4056 0.100 Uiso 1 calc . . R
C12 C 0.33453(19) 0.3334(5) 0.4574(3) 0.0813(18) Uani 1 d A . .
H12 H 0.2992 0.3188 0.4533 0.098 Uiso 1 calc . . R
C27 C 0.5254(3) 0.1851(4) 0.4129(4) 0.0813(17) Uani 1 d . . .
C33 C 0.5763(3) 0.3839(6) 0.7798(4) 0.103(3) Uani 1 d . . .
H33 H 0.5901 0.3638 0.8284 0.124 Uiso 1 calc . . R
C36 C 0.5224(2) 0.1934(4) 0.6036(4) 0.091(2) Uani 1 d . . .
H36A H 0.4992 0.1856 0.6355 0.136 Uiso 1 calc . . GR
H36B H 0.5565 0.1673 0.6272 0.136 Uiso 1 calc . . GR
H36C H 0.5077 0.1615 0.5574 0.136 Uiso 1 calc . . GR
C19 C 0.7318(2) 0.3146(5) 0.4104(3) 0.0807(17) Uani 1 d . . .
C21 C 0.7063(3) 0.4680(5) 0.4411(5) 0.112(3) Uani 1 d . . .
H21 H 0.7141 0.5314 0.4503 0.134 Uiso 1 calc . . R
F1 F 0.5496(3) 0.0309(5) 0.3985(9) 0.332(8) Uani 1 d . . .
C24 C 0.6818(2) 0.2815(5) 0.4134(3) 0.0793(16) Uani 1 d . . .
H24 H 0.6732 0.2186 0.4033 0.095 Uiso 1 calc . . R
C32 C 0.5686(3) 0.4778(6) 0.7660(3) 0.096(2) Uani 1 d . . .
H32 H 0.5777 0.5213 0.8045 0.115 Uiso 1 calc . . R
C17 C 0.8185(3) 0.2884(8) 0.3926(5) 0.124(3) Uani 1 d . . .
H17 H 0.8438 0.2484 0.3824 0.148 Uiso 1 calc . . R
C18 C 0.7701(3) 0.2531(6) 0.3941(5) 0.115(3) Uani 1 d . . .
H18 H 0.7624 0.1898 0.3845 0.138 Uiso 1 calc . . R
C20 C 0.7442(2) 0.4088(5) 0.4241(4) 0.0878(18) Uani 1 d . . .
F3 F 0.4893(6) 0.0762(7) 0.3238(5) 0.305(8) Uani 1 d . . .
C15 C 0.8303(3) 0.3815(7) 0.4061(6) 0.128(3) Uani 1 d . . .
H15 H 0.8634 0.4041 0.4046 0.154 Uiso 1 calc . . R
C28 C 0.5103(5) 0.0850(6) 0.3900(8) 0.141(4) Uani 1 d . . .
C16 C 0.7946(3) 0.4402(7) 0.4212(5) 0.128(3) Uani 1 d . . .
H16 H 0.8033 0.5033 0.4301 0.153 Uiso 1 calc . . R
C29 C 0.5638(4) 0.6691(6) 0.7249(4) 0.122(3) Uani 1 d . . .
H29A H 0.6008 0.6538 0.7418 0.183 Uiso 1 calc . . GR
H29B H 0.5485 0.6697 0.7664 0.183 Uiso 1 calc . . GR
H29C H 0.5599 0.7300 0.7019 0.183 Uiso 1 calc . . GR
F4 F 0.3783(15) 0.204(2) 0.6176(7) 0.176(17) Uani 0.53(2) d A 1 .
F6 F 0.3056(4) 0.1855(16) 0.5281(17) 0.152(13) Uani 0.53(2) d A 1 .
F5 F 0.3765(8) 0.1218(8) 0.5265(11) 0.131(5) Uani 0.53(2) d A 1 .
C14 C 0.3545(3) 0.2072(6) 0.5519(5) 0.099(2) Uani 1 d . . .
F0AB F 0.3890(7) 0.171(2) 0.601(2) 0.164(17) Uani 0.47(2) d A 2 .
F1A F 0.3246(11) 0.2487(12) 0.5962(15) 0.140(7) Uani 0.47(2) d A 2 .
F3A F 0.3257(17) 0.150(2) 0.5175(11) 0.171(14) Uani 0.47(2) d A 2 .
C9 C 0.3078(13) 0.448(3) 0.353(2) 0.081(8) Uani 0.513(12) d B 1 .
C8 C 0.3220(10) 0.526(2) 0.3037(14) 0.086(6) Uani 0.513(12) d B 1 .
H8 H 0.3577 0.5376 0.3085 0.103 Uiso 0.513(12) calc B 1 R
C10 C 0.2478(10) 0.433(3) 0.3472(17) 0.139(12) Uani 0.513(12) d B 1 .
H10 H 0.2336 0.3849 0.3699 0.167 Uiso 0.513(12) calc B 1 R
C5 C 0.2166(7) 0.5097(16) 0.2977(14) 0.093(6) Uani 0.513(12) d B 1 .
C7 C 0.2865(9) 0.578(2) 0.2541(12) 0.103(7) Uani 0.513(12) d B 1 .
H7 H 0.2980 0.6209 0.2240 0.124 Uiso 0.513(12) calc B 1 R
C6 C 0.2329(9) 0.5682(14) 0.2480(10) 0.086(5) Uani 0.513(12) d B 1 .
C1 C 0.1931(10) 0.625(2) 0.1989(15) 0.110(7) Uani 0.513(12) d B 1 .
H1 H 0.2029 0.6693 0.1683 0.133 Uiso 0.513(12) calc B 1 R
C2 C 0.1437(7) 0.6137(16) 0.1973(11) 0.125(7) Uani 0.513(12) d B 1 .
H2 H 0.1187 0.6474 0.1621 0.150 Uiso 0.513(12) calc B 1 R
C4 C 0.1610(5) 0.5042(15) 0.2934(11) 0.156(9) Uani 0.513(12) d B 1 .
H4 H 0.1493 0.4643 0.3253 0.187 Uiso 0.513(12) calc B 1 R
C3 C 0.1258(6) 0.5559(17) 0.2438(12) 0.169(10) Uani 0.513(12) d B 1 .
H3 H 0.0898 0.5524 0.2412 0.203 Uiso 0.513(12) calc B 1 R
C3AB C 0.3097(9) 0.518(2) 0.3231(13) 0.070(5) Uani 0.487(12) d B 2 .
H3AB H 0.3445 0.5240 0.3199 0.084 Uiso 0.487(12) calc B 2 R
C1AB C 0.2996(10) 0.469(2) 0.3678(15) 0.060(5) Uani 0.487(12) d B 2 .
C2AB C 0.2542(10) 0.4596(16) 0.370(2) 0.121(11) Uani 0.487(12) d B 2 .
H2AB H 0.2508 0.4272 0.4117 0.145 Uiso 0.487(12) calc B 2 R
C5A C 0.2048(7) 0.4875(19) 0.3224(18) 0.166(14) Uani 0.487(12) d B 2 .
H5A H 0.1717 0.4631 0.3217 0.200 Uiso 0.487(12) calc B 2 R
C4AB C 0.2154(10) 0.556(2) 0.2781(15) 0.099(7) Uani 0.487(12) d B 2 .
C4A C 0.2668(10) 0.5694(17) 0.2724(12) 0.085(5) Uani 0.487(12) d B 2 .
C1A C 0.1738(10) 0.6075(19) 0.2316(15) 0.142(9) Uani 0.487(12) d B 2 .
H1A H 0.1391 0.5970 0.2336 0.170 Uiso 0.487(12) calc B 2 R
C2A C 0.1838(12) 0.671(3) 0.1845(15) 0.144(11) Uani 0.487(12) d B 2 .
H2A H 0.1559 0.7034 0.1532 0.173 Uiso 0.487(12) calc B 2 R
C6A C 0.2350(7) 0.6894(15) 0.1813(10) 0.137(8) Uani 0.487(12) d B 2 .
H6A H 0.2420 0.7374 0.1513 0.165 Uiso 0.487(12) calc B 2 R
C3A C 0.2757(7) 0.6353(14) 0.2235(10) 0.122(7) Uani 0.487(12) d B 2 .
H3A H 0.3099 0.6438 0.2186 0.147 Uiso 0.487(12) calc B 2 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'
F F 0.0171 0.0103 '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'
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 Er1 34.24(7) . 5_666
O1 Er1 Er1 33.31(7) 5_666 5_666
O1 Er1 O1 67.54(11) . 5_666
O1 Er1 O3 87.69(11) . .
O1 Er1 O3 79.78(11) 5_666 .
O1 Er1 O5 95.13(12) . .
O1 Er1 O5 137.23(12) 5_666 .
O1 Er1 O7 65.61(12) 5_666 5_666
O1 Er1 O7 132.70(11) . 5_666
O1 Er1 O6 76.86(11) 5_666 .
O1 Er1 O6 106.98(13) . .
O1 Er1 O2 65.35(12) . .
O1 Er1 O2 128.32(11) 5_666 .
O1 Er1 O4 142.35(13) . .
O3 Er1 Er1 82.42(8) . 5_666
O3 Er1 O5 140.59(12) . .
O3 Er1 O7 78.16(13) . 5_666
O3 Er1 O6 144.72(12) . .
O3 Er1 O2 78.33(11) . .
O5 Er1 Er1 120.00(10) . 5_666
O5 Er1 O7 124.00(13) . 5_666
O5 Er1 O6 71.35(12) . .
O5 Er1 O2 67.53(11) . .
O7 Er1 Er1 98.72(9) 5_666 5_666
O7 Er1 O2 149.30(13) 5_666 .
O6 Er1 Er1 92.01(10) . 5_666
O6 Er1 O7 68.26(13) . 5_666
O6 Er1 O2 136.92(11) . .
O2 Er1 Er1 97.45(8) . 5_666
O4 Er1 Er1 156.58(9) . 5_666
O4 Er1 O1 137.27(12) . 5_666
O4 Er1 O3 74.17(13) . .
O4 Er1 O5 80.17(13) . .
O4 Er1 O7 76.17(13) . 5_666
O4 Er1 O6 106.70(14) . .
O4 Er1 O2 78.62(13) . .
Er1 O1 Er1 112.46(11) . 5_666
C30 O1 Er1 125.0(3) . .
C30 O1 Er1 120.9(3) . 5_666
C25 O3 Er1 138.0(3) . .
C13 O5 Er1 134.4(3) . .
C31 O7 Er1 112.5(3) . 5_666
C31 O7 C29 116.0(5) . .
C29 O7 Er1 122.5(4) . 5_666
C11 O6 Er1 140.3(4) . .
C35 O2 Er1 113.8(3) . .
C35 O2 C36 116.8(4) . .
C36 O2 Er1 124.3(4) . .
C27 O4 Er1 132.9(4) . .
O2 C35 C34 124.8(5) . .
C30 C35 O2 114.7(4) . .
C30 C35 C34 120.5(6) . .
O3 C25 C23 116.9(5) . .
O3 C25 C26 122.0(5) . .
C26 C25 C23 121.0(5) . .
O7 C31 C32 124.3(6) . .
C30 C31 O7 115.1(4) . .
C30 C31 C32 120.6(6) . .
O1 C30 C35 120.4(5) . .
O1 C30 C31 120.0(5) . .
C35 C30 C31 119.5(5) . .
C22 C23 C25 118.3(5) . .
C24 C23 C25 123.0(5) . .
C24 C23 C22 118.7(5) . .
O5 C13 C12 128.5(5) . .
O5 C13 C14 114.0(5) . .
C12 C13 C14 117.5(5) . .
C35 C34 H34 120.7 . .
C33 C34 C35 118.6(6) . .
C33 C34 H34 120.7 . .
O6 C11 C12 121.5(5) . .
O6 C11 C9 113.7(18) . .
O6 C11 C1AB 119.5(13) . .
C12 C11 C9 124.0(18) . .
C12 C11 C1AB 118.4(13) . .
C9 C11 C1AB 17.6(15) . .
C23 C22 H22 119.6 . .
C21 C22 C23 120.9(6) . .
C21 C22 H22 119.6 . .
C25 C26 H26 118.3 . .
C27 C26 C25 123.4(5) . .
C27 C26 H26 118.3 . .
C13 C12 C11 122.5(5) . .
C13 C12 H12 118.7 . .
C11 C12 H12 118.7 . .
O4 C27 C26 129.3(6) . .
O4 C27 C28 111.3(7) . .
C26 C27 C28 119.4(7) . .
C34 C33 H33 119.0 . .
C32 C33 C34 122.0(6) . .
C32 C33 H33 119.0 . .
O2 C36 H36A 109.5 . .
O2 C36 H36B 109.5 . .
O2 C36 H36C 109.5 . .
H36A C36 H36B 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
C24 C19 C18 121.2(7) . .
C20 C19 C24 119.4(5) . .
C20 C19 C18 119.4(6) . .
C22 C21 H21 119.4 . .
C22 C21 C20 121.2(7) . .
C20 C21 H21 119.4 . .
C23 C24 C19 121.2(6) . .
C23 C24 H24 119.4 . .
C19 C24 H24 119.4 . .
C31 C32 H32 120.6 . .
C33 C32 C31 118.7(7) . .
C33 C32 H32 120.6 . .
C18 C17 H17 119.4 . .
C15 C17 H17 119.4 . .
C15 C17 C18 121.2(8) . .
C19 C18 H18 120.5 . .
C17 C18 C19 119.0(8) . .
C17 C18 H18 120.5 . .
C19 C20 C21 118.6(6) . .
C19 C20 C16 118.4(6) . .
C21 C20 C16 123.0(7) . .
C17 C15 H15 119.8 . .
C16 C15 C17 120.4(8) . .
C16 C15 H15 119.8 . .
F2 C28 C27 116.7(8) . .
F2 C28 F1 106.8(12) . .
F1 C28 C27 113.3(11) . .
F3 C28 F2 103.3(12) . .
F3 C28 C27 113.6(11) . .
F3 C28 F1 101.6(11) . .
C20 C16 H16 119.2 . .
C15 C16 C20 121.6(9) . .
C15 C16 H16 119.2 . .
O7 C29 H29A 109.5 . .
O7 C29 H29B 109.5 . .
O7 C29 H29C 109.5 . .
H29A C29 H29B 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
F4 C14 C13 115.5(10) . .
F4 C14 F6 122.6(17) . .
F4 C14 F5 98.6(17) . .
F4 C14 F0AB 31.0(18) . .
F4 C14 F1A 69.2(15) . .
F6 C14 C13 114.0(12) . .
F6 C14 F5 97.4(12) . .
F6 C14 F1A 69.2(11) . .
F5 C14 C13 102.5(8) . .
F0AB C14 C13 116.4(10) . .
F0AB C14 F6 129.5(14) . .
F0AB C14 F5 68.0(18) . .
F0AB C14 F1A 98.4(16) . .
F1A C14 C13 108.4(9) . .
F1A C14 F5 149.1(9) . .
F3A C14 C13 116.4(12) . .
F3A C14 F4 126.9(15) . .
F3A C14 F6 37.4(17) . .
F3A C14 F5 60.1(19) . .
F3A C14 F0AB 111.1(19) . .
F3A C14 F1A 103.6(16) . .
C11 C9 C8 123(3) . .
C11 C9 C10 119(3) . .
C8 C9 C10 117(3) . .
C9 C8 H8 117.6 . .
C7 C8 C9 125(2) . .
C7 C8 H8 117.6 . .
C9 C10 H10 126.0 . .
C5 C10 C9 108(3) . .
C5 C10 H10 126.0 . .
C6 C5 C10 128.6(19) . .
C6 C5 C4 118.5(18) . .
C4 C5 C10 112(2) . .
C8 C7 H7 119.9 . .
C8 C7 C6 120(2) . .
C6 C7 H7 119.9 . .
C5 C6 C1 117(2) . .
C7 C6 C5 119.1(17) . .
C7 C6 C1 123(2) . .
C6 C1 H1 120.1 . .
C2 C1 C6 120(3) . .
C2 C1 H1 120.1 . .
C1 C2 H2 117.7 . .
C1 C2 C3 125(2) . .
C3 C2 H2 117.7 . .
C5 C4 H4 119.7 . .
C3 C4 C5 120.7(16) . .
C3 C4 H4 119.7 . .
C2 C3 H3 120.6 . .
C4 C3 C2 118.8(15) . .
C4 C3 H3 120.6 . .
C1AB C3AB H3AB 120.6 . .
C1AB C3AB C4A 119(2) . .
C4A C3AB H3AB 120.6 . .
C3AB C1AB C11 116(2) . .
C3AB C1AB C2AB 120(3) . .
C2AB C1AB C11 124(3) . .
C1AB C2AB H2AB 113.0 . .
C1AB C2AB C5A 134(3) . .
C5A C2AB H2AB 113.0 . .
C2AB C5A H5A 126.7 . .
C4AB C5A C2AB 107(2) . .
C4AB C5A H5A 126.7 . .
C5A C4AB C4A 120(2) . .
C5A C4AB C1A 120(2) . .
C4A C4AB C1A 120(3) . .
C4AB C4A C3AB 118.6(17) . .
C3A C4A C3AB 123(2) . .
C3A C4A C4AB 119(2) . .
C4AB C1A H1A 119.9 . .
C2A C1A C4AB 120(3) . .
C2A C1A H1A 119.9 . .
C1A C2A H2A 119.4 . .
C1A C2A C6A 121(3) . .
C6A C2A H2A 119.4 . .
C2A C6A H6A 120.6 . .
C2A C6A C3A 118.8(18) . .
C3A C6A H6A 120.6 . .
C4A C3A C6A 121.4(17) . .
C4A C3A H3A 119.3 . .
C6A C3A H3A 119.3 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Er1 Er1 3.7697(4) 5_666
Er1 O1 2.240(3) .
Er1 O1 2.295(3) 5_666
Er1 O3 2.300(3) .
Er1 O5 2.300(3) .
Er1 O7 2.574(4) 5_666
Er1 O6 2.307(3) .
Er1 O2 2.592(3) .
Er1 O4 2.267(4) .
O1 Er1 2.295(3) 5_666
O1 C30 1.348(5) .
O3 C25 1.248(6) .
O5 C13 1.254(5) .
O7 Er1 2.574(4) 5_666
O7 C31 1.385(7) .
O7 C29 1.432(7) .
O6 C11 1.250(6) .
O2 C35 1.380(7) .
O2 C36 1.427(6) .
O4 C27 1.274(7) .
C35 C30 1.364(7) .
C35 C34 1.400(7) .
C25 C23 1.489(7) .
C25 C26 1.414(7) .
C31 C30 1.384(7) .
C31 C32 1.390(7) .
C23 C22 1.387(8) .
C23 C24 1.373(7) .
C13 C12 1.354(7) .
C13 C14 1.538(8) .
C34 H34 0.9300 .
C34 C33 1.370(10) .
C11 C12 1.397(8) .
C11 C9 1.43(3) .
C11 C1AB 1.58(2) .
F2 C28 1.241(10) .
C22 H22 0.9300 .
C22 C21 1.363(8) .
C26 H26 0.9300 .
C26 C27 1.344(8) .
C12 H12 0.9300 .
C27 C28 1.509(10) .
C33 H33 0.9300 .
C33 C32 1.364(10) .
C36 H36A 0.9600 .
C36 H36B 0.9600 .
C36 H36C 0.9600 .
C19 C24 1.406(8) .
C19 C18 1.421(8) .
C19 C20 1.386(9) .
C21 H21 0.9300 .
C21 C20 1.398(9) .
F1 C28 1.262(12) .
C24 H24 0.9300 .
C32 H32 0.9300 .
C17 H17 0.9300 .
C17 C18 1.368(10) .
C17 C15 1.367(11) .
C18 H18 0.9300 .
C20 C16 1.407(9) .
F3 C28 1.220(15) .
C15 H15 0.9300 .
C15 C16 1.337(11) .
C16 H16 0.9300 .
C29 H29A 0.9600 .
C29 H29B 0.9600 .
C29 H29C 0.9600 .
F4 C14 1.222(18) .
F6 C14 1.279(15) .
F5 C14 1.473(18) .
C14 F0AB 1.22(2) .
C14 F1A 1.407(16) .
C14 F3A 1.181(16) .
C9 C8 1.54(5) .
C9 C10 1.56(4) .
C8 H8 0.9300 .
C8 C7 1.35(3) .
C10 H10 0.9300 .
C10 C5 1.52(4) .
C5 C6 1.39(3) .
C5 C4 1.44(2) .
C7 H7 0.9300 .
C7 C6 1.38(2) .
C6 C1 1.44(3) .
C1 H1 0.9300 .
C1 C2 1.30(3) .
C2 H2 0.9300 .
C2 C3 1.36(3) .
C4 H4 0.9300 .
C4 C3 1.34(2) .
C3 H3 0.9300 .
C3AB H3AB 0.9300 .
C3AB C1AB 1.17(4) .
C3AB C4A 1.46(3) .
C1AB C2AB 1.21(4) .
C2AB H2AB 0.9300 .
C2AB C5A 1.42(3) .
C5A H5A 0.9300 .
C5A C4AB 1.36(3) .
C4AB C4A 1.39(3) .
C4AB C1A 1.40(3) .
C4A C3A 1.37(3) .
C1A H1A 0.9300 .
C1A C2A 1.33(3) .
C2A H2A 0.9300 .
C2A C6A 1.38(3) .
C6A H6A 0.9300 .
C6A C3A 1.38(2) .
C3A H3A 0.9300 .
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 Er1 O1 C30 -165.2(4) 5_666 .
Er1 Er1 O3 C25 178.8(5) 5_666 .
Er1 Er1 O5 C13 94.9(5) 5_666 .
Er1 Er1 O6 C11 -129.9(6) 5_666 .
Er1 Er1 O2 C35 19.3(3) 5_666 .
Er1 Er1 O2 C36 173.1(4) 5_666 .
Er1 Er1 O4 C27 6.4(7) 5_666 .
Er1 O1 C30 C35 6.5(6) . .
Er1 O1 C30 C35 -157.5(3) 5_666 .
Er1 O1 C30 C31 -174.5(3) . .
Er1 O1 C30 C31 21.5(5) 5_666 .
Er1 O3 C25 C23 176.0(3) . .
Er1 O3 C25 C26 -1.8(9) . .
Er1 O5 C13 C12 -15.2(10) . .
Er1 O5 C13 C14 167.2(5) . .
Er1 O7 C31 C30 -16.3(6) 5_666 .
Er1 O7 C31 C32 164.3(5) 5_666 .
Er1 O6 C11 C12 4.0(11) . .
Er1 O6 C11 C9 -166.3(12) . .
Er1 O6 C11 C1AB 175.1(11) . .
Er1 O2 C35 C30 -6.8(5) . .
Er1 O2 C35 C34 173.6(4) . .
Er1 O4 C27 C26 -4.8(11) . .
Er1 O4 C27 C28 175.7(7) . .
O1 Er1 O1 Er1 0.0 5_666 5_666
O1 Er1 O1 C30 -165.2(4) 5_666 .
O1 Er1 O3 C25 144.8(5) . .
O1 Er1 O3 C25 -147.6(5) 5_666 .
O1 Er1 O5 C13 119.9(5) . .
O1 Er1 O5 C13 57.8(6) 5_666 .
O1 Er1 O6 C11 -98.6(6) . .
O1 Er1 O6 C11 -159.8(7) 5_666 .
O1 Er1 O2 C35 7.1(3) . .
O1 Er1 O2 C35 33.2(3) 5_666 .
O1 Er1 O2 C36 160.9(4) . .
O1 Er1 O2 C36 -173.0(4) 5_666 .
O1 Er1 O4 C27 59.6(6) 5_666 .
O1 Er1 O4 C27 -59.2(6) . .
O3 Er1 O1 Er1 79.90(13) . 5_666
O3 Er1 O1 C30 -85.3(3) . .
O3 Er1 O5 C13 -147.5(5) . .
O3 Er1 O6 C11 150.4(6) . .
O3 Er1 O2 C35 99.9(3) . .
O3 Er1 O2 C36 -106.2(4) . .
O3 Er1 O4 C27 4.9(5) . .
O3 C25 C23 C22 -3.4(8) . .
O3 C25 C23 C24 177.3(5) . .
O3 C25 C26 C27 4.2(10) . .
O5 Er1 O1 Er1 -139.50(13) . 5_666
O5 Er1 O1 C30 55.3(3) . .
O5 Er1 O3 C25 49.6(6) . .
O5 Er1 O6 C11 -8.8(6) . .
O5 Er1 O2 C35 -100.1(3) . .
O5 Er1 O2 C36 53.7(4) . .
O5 Er1 O4 C27 -144.9(5) . .
O5 C13 C12 C11 3.6(11) . .
O5 C13 C14 F4 40(3) . .
O5 C13 C14 F6 -170.2(17) . .
O5 C13 C14 F5 -66.1(12) . .
O5 C13 C14 F0AB 5(3) . .
O5 C13 C14 F1A 115.0(16) . .
O5 C13 C14 F3A -129(3) . .
O7 Er1 O1 Er1 8.4(2) 5_666 5_666
O7 Er1 O1 C30 -156.8(3) 5_666 .
O7 Er1 O3 C25 -80.6(5) 5_666 .
O7 Er1 O5 C13 -32.0(6) 5_666 .
O7 Er1 O6 C11 131.5(7) 5_666 .
O7 Er1 O2 C35 140.6(3) 5_666 .
O7 Er1 O2 C36 -65.5(5) 5_666 .
O7 Er1 O4 C27 86.3(5) 5_666 .
O7 C31 C30 O1 -1.0(7) . .
O7 C31 C30 C35 178.0(4) . .
O7 C31 C32 C33 -179.7(6) . .
O6 Er1 O1 Er1 -67.45(14) . 5_666
O6 Er1 O1 C30 127.4(3) . .
O6 Er1 O3 C25 -98.5(5) . .
O6 Er1 O5 C13 13.7(5) . .
O6 Er1 O2 C35 -81.7(3) . .
O6 Er1 O2 C36 72.1(5) . .
O6 Er1 O4 C27 148.1(5) . .
O6 C11 C12 C13 2.2(11) . .
O6 C11 C9 C8 -9(3) . .
O6 C11 C9 C10 -176.9(18) . .
O6 C11 C1AB C3AB 19(3) . .
O6 C11 C1AB C2AB -172(2) . .
O2 Er1 O1 Er1 158.11(16) . 5_666
O2 Er1 O1 C30 -7.1(3) . .
O2 Er1 O3 C25 79.5(5) . .
O2 Er1 O5 C13 -179.5(5) . .
O2 Er1 O6 C11 -26.8(7) . .
O2 Er1 O4 C27 -76.0(5) . .
O2 C35 C30 O1 1.4(6) . .
O2 C35 C30 C31 -177.7(4) . .
O2 C35 C34 C33 179.9(5) . .
O4 Er1 O1 Er1 139.94(17) . 5_666
O4 Er1 O1 C30 -25.2(4) . .
O4 Er1 O3 C25 -1.8(5) . .
O4 Er1 O5 C13 -97.8(5) . .
O4 Er1 O6 C11 64.3(7) . .
O4 Er1 O2 C35 175.9(3) . .
O4 Er1 O2 C36 -30.3(4) . .
O4 C27 C28 F2 -34.6(15) . .
O4 C27 C28 F1 -159.4(13) . .
O4 C27 C28 F3 85.4(12) . .
C35 C34 C33 C32 -2.0(11) . .
C25 C23 C22 C21 179.8(6) . .
C25 C23 C24 C19 -179.3(5) . .
C25 C26 C27 O4 -0.9(12) . .
C25 C26 C27 C28 178.5(8) . .
C30 C35 C34 C33 0.4(8) . .
C30 C31 C32 C33 1.0(9) . .
C23 C25 C26 C27 -173.5(6) . .
C23 C22 C21 C20 0.1(12) . .
C34 C35 C30 O1 -179.1(4) . .
C34 C35 C30 C31 1.9(7) . .
C34 C33 C32 C31 1.3(11) . .
C11 C9 C8 C7 -171(2) . .
C11 C9 C10 C5 162(2) . .
C11 C1AB C2AB C5A -159(3) . .
C22 C23 C24 C19 1.4(9) . .
C22 C21 C20 C19 0.2(12) . .
C22 C21 C20 C16 -179.1(8) . .
C26 C25 C23 C22 174.4(6) . .
C26 C25 C23 C24 -4.8(8) . .
C26 C27 C28 F2 145.8(11) . .
C26 C27 C28 F1 21.1(18) . .
C26 C27 C28 F3 -94.1(14) . .
C12 C13 C14 F4 -138(2) . .
C12 C13 C14 F6 12.0(19) . .
C12 C13 C14 F5 116.0(11) . .
C12 C13 C14 F0AB -173(3) . .
C12 C13 C14 F1A -62.9(17) . .
C12 C13 C14 F3A 53(3) . .
C12 C11 C9 C8 -179.1(18) . .
C12 C11 C9 C10 13(3) . .
C12 C11 C1AB C3AB -169(2) . .
C12 C11 C1AB C2AB -1(3) . .
C36 O2 C35 C30 -162.8(4) . .
C36 O2 C35 C34 17.7(7) . .
C19 C20 C16 C15 -0.4(13) . .
C21 C20 C16 C15 178.9(9) . .
C24 C23 C22 C21 -0.9(10) . .
C24 C19 C18 C17 -179.2(7) . .
C24 C19 C20 C21 0.3(10) . .
C24 C19 C20 C16 179.6(7) . .
C32 C31 C30 O1 178.4(5) . .
C32 C31 C30 C35 -2.6(8) . .
C17 C15 C16 C20 0.2(16) . .
C18 C19 C24 C23 178.3(6) . .
C18 C19 C20 C21 -179.1(7) . .
C18 C19 C20 C16 0.2(11) . .
C18 C17 C15 C16 0.3(17) . .
C20 C19 C24 C23 -1.1(9) . .
C20 C19 C18 C17 0.2(11) . .
C15 C17 C18 C19 -0.5(14) . .
C29 O7 C31 C30 -164.4(5) . .
C29 O7 C31 C32 16.3(9) . .
C14 C13 C12 C11 -178.9(7) . .
C9 C11 C12 C13 171.4(13) . .
C9 C11 C1AB C3AB -56(8) . .
C9 C11 C1AB C2AB 113(11) . .
C9 C8 C7 C6 4(5) . .
C9 C10 C5 C6 18(4) . .
C9 C10 C5 C4 -176(2) . .
C8 C9 C10 C5 -7(3) . .
C8 C7 C6 C5 5(4) . .
C8 C7 C6 C1 177(3) . .
C10 C9 C8 C7 -3(4) . .
C10 C5 C6 C7 -18(4) . .
C10 C5 C6 C1 170(2) . .
C10 C5 C4 C3 -170(2) . .
C5 C6 C1 C2 -6(4) . .
C5 C4 C3 C2 0(4) . .
C7 C6 C1 C2 -178(2) . .
C6 C5 C4 C3 -2(4) . .
C6 C1 C2 C3 5(4) . .
C1 C2 C3 C4 -2(4) . .
C4 C5 C6 C7 177(2) . .
C4 C5 C6 C1 4(3) . .
C3AB C1AB C2AB C5A 9(5) . .
C3AB C4A C3A C6A -174(2) . .
C1AB C11 C12 C13 -169.0(12) . .
C1AB C11 C9 C8 104(10) . .
C1AB C11 C9 C10 -64(9) . .
C1AB C3AB C4A C4AB -2(4) . .
C1AB C3AB C4A C3A 173(3) . .
C1AB C2AB C5A C4AB -18(5) . .
C2AB C5A C4AB C4A 16(5) . .
C2AB C5A C4AB C1A -171(3) . .
C5A C4AB C4A C3AB -9(4) . .
C5A C4AB C4A C3A 176(3) . .
C5A C4AB C1A C2A -175(4) . .
C4AB C4A C3A C6A 1(4) . .
C4AB C1A C2A C6A -1(6) . .
C4A C3AB C1AB C11 171(2) . .
C4A C3AB C1AB C2AB 2(5) . .
C4A C4AB C1A C2A -3(5) . .
C1A C4AB C4A C3AB 178(3) . .
C1A C4AB C4A C3A 3(4) . .
C1A C2A C6A C3A 5(5) . .
C2A C6A C3A C4A -5(4) . .
