#------------------------------------------------------------------------------
#$Date: 2016-02-18 14:25:00 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176728 $
#$URL: svn://www.crystallography.net/cod/cif/8/00/02/8000203.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_8000203
loop_
_publ_author_name
'Peng, Yu'
'Ye, Huanqing'
'Li, Zhe'
'Motevalli, Majid'
'Hernández, Ignacio'
'Gillin, William P.'
'Wyatt, Peter B.'
_publ_section_title
;
 Visible-Range Sensitization of Er3+-Based Infrared Emission from
 Perfluorinated 2-Acylphenoxide Complexes
;
_journal_issue                   9
_journal_name_full               'The Journal of Physical Chemistry Letters'
_journal_page_first              1560
_journal_paper_doi               10.1021/jz500519e
_journal_volume                  5
_journal_year                    2014
_chemical_formula_moiety         'C56 Cs Er F28 O12'
_chemical_formula_sum            'C56 Cs Er F28 O12'
_chemical_formula_weight         1696.73
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                99.293(2)
_cell_angle_beta                 101.038(2)
_cell_angle_gamma                115.265(2)
_cell_formula_units_Z            2
_cell_length_a                   13.2677(13)
_cell_length_b                   14.9600(15)
_cell_length_c                   15.5993(16)
_cell_measurement_reflns_used    9917
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      27.81
_cell_measurement_theta_min      2.55
_cell_volume                     2643.1(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.(2)
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0492
_diffrn_reflns_av_sigmaI/netI    0.0487
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            32278
_diffrn_reflns_theta_full        24.41
_diffrn_reflns_theta_max         24.41
_diffrn_reflns_theta_min         1.38
_exptl_absorpt_coefficient_mu    2.433
_exptl_absorpt_correction_T_max  0.79
_exptl_absorpt_correction_T_min  0.53
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS Inc.)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.132
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1614
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         5.622
_refine_diff_density_min         -2.503
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_matrix_type           full
_refine_ls_number_parameters     754
_refine_ls_number_reflns         8593
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.1356
_refine_ls_R_factor_gt           0.0891
_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)+(0.1198P)²+88.7414P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2122
_refine_ls_wR_factor_ref         0.2717
_reflns_number_gt                6065
_reflns_number_total             8593
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jz500519e_si_002.cif
_cod_data_source_block           complex_E
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 8000200--8000203.cif.
;
_cod_database_code               8000203
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
C C1 0.1474(14) 0.0701(11) 0.3675(9) 0.038(3) Uani d . 1
C C2 0.2069(17) 0.0055(12) 0.3852(11) 0.047(4) Uani d . 1
C C3 0.1437(17) -0.0913(14) 0.3965(11) 0.049(4) Uani d . 1
C C4 0.0225(16) -0.1295(12) 0.3985(11) 0.046(4) Uani d . 1
C C5 -0.0341(13) -0.0628(11) 0.3863(9) 0.037(3) Uani d . 1
C C6 0.0314(15) 0.0353(11) 0.3730(9) 0.041(4) Uani d . 1
C C7 -0.0197(14) 0.1017(11) 0.3649(9) 0.037(3) Uani d . 1
C C8 -0.1336(16) 0.0647(13) 0.3759(12) 0.049(4) Uani d . 1
C C9 -0.1960(15) -0.0304(13) 0.3870(11) 0.047(4) Uani d . 1
C C10 -0.1433(16) -0.0939(12) 0.3929(10) 0.048(4) Uani d . 1
C C11 0.1986(18) -0.1518(14) 0.4084(15) 0.061(5) Uani d . 1
C C12 0.314(2) -0.1136(17) 0.4101(17) 0.072(6) Uani d . 1
C C13 0.3754(19) -0.0195(18) 0.399(2) 0.084(8) Uani d . 1
C C14 0.3196(16) 0.0402(13) 0.3862(14) 0.053(4) Uani d . 1
F F1 -0.1851(9) 0.1255(8) 0.3730(8) 0.064(3) Uani d . 1
F F2 -0.3036(9) -0.0620(8) 0.3937(8) 0.067(3) Uani d . 1
F F3 -0.2121(9) -0.1841(7) 0.4068(7) 0.058(3) Uani d . 1
F F4 0.1438(11) -0.2465(8) 0.4198(9) 0.076(4) Uani d . 1
F F5 0.3654(13) -0.1742(11) 0.4215(14) 0.112(6) Uani d . 1
F F6 0.4872(12) 0.0152(10) 0.4009(13) 0.105(5) Uani d . 1
F F7 0.3897(9) 0.1331(8) 0.3767(9) 0.066(3) Uani d . 1
O O1 0.2043(10) 0.1519(8) 0.3492(8) 0.046(3) Uani d . 1
O O2 0.0271(10) 0.1906(8) 0.3519(8) 0.045(3) Uani d . 1
O O3 -0.0346(12) -0.2146(9) 0.4081(9) 0.062(3) Uani d . 1
C C15 0.1878(15) 0.4300(11) 0.1534(10) 0.039(4) Uani d . 1
C C16 0.2297(17) 0.4562(13) 0.0731(11) 0.049(4) Uani d . 1
C C17 0.2039(15) 0.5247(13) 0.0334(11) 0.049(4) Uani d . 1
C C18 0.1290(17) 0.5661(14) 0.0643(13) 0.056(5) Uani d . 1
C C19 0.0918(15) 0.5412(12) 0.1460(11) 0.048(4) Uani d . 1
C C20 0.1193(15) 0.4715(12) 0.1872(10) 0.044(4) Uani d . 1
C C21 0.0801(15) 0.4461(12) 0.2642(10) 0.045(4) Uani d . 1
C C22 0.0212(12) 0.4995(13) 0.2932(9) 0.033(3) Uani d . 1
C C23 -0.0129(17) 0.5549(13) 0.2529(11) 0.052(4) Uani d . 1
C C24 0.0302(16) 0.5801(13) 0.1777(11) 0.050(4) Uani d . 1
C C25 0.2439(18) 0.5472(16) -0.0417(13) 0.064(5) Uani d . 1
C C26 0.3078(19) 0.5066(18) -0.0724(14) 0.068(6) Uani d . 1
C C27 0.3317(19) 0.4393(16) -0.0359(13) 0.064(5) Uani d . 1
C C28 0.2921(16) 0.4146(12) 0.0384(11) 0.048(4) Uani d . 1
F F8 -0.0262(10) 0.4687(8) 0.3622(6) 0.055(3) Uani d . 1
F F9 -0.0785(11) 0.5924(9) 0.2807(7) 0.064(3) Uani d . 1
F F10 -0.0012(10) 0.6460(8) 0.1432(7) 0.062(3) Uani d . 1
F F11 0.2205(10) 0.6106(11) -0.0842(9) 0.084(4) Uani d . 1
F F12 0.3444(13) 0.5291(12) -0.1461(9) 0.097(5) Uani d . 1
F F13 0.3938(12) 0.3986(11) -0.0667(9) 0.084(4) Uani d . 1
F F14 0.3218(11) 0.3493(9) 0.0716(8) 0.069(3) Uani d . 1
O O4 0.1009(10) 0.3866(8) 0.3074(7) 0.043(3) Uani d . 1
O O5 0.2143(11) 0.3698(8) 0.1856(7) 0.050(3) Uani d . 1
O O6 0.1004(13) 0.6178(11) 0.0239(9) 0.070(4) Uani d . 1
O O7 0.3601(11) 0.3320(9) 0.3066(8) 0.050(3) Uani d . 1
O O8 0.2659(10) 0.3624(8) 0.4360(8) 0.044(3) Uani d . 1
O O9 0.7476(13) 0.4064(11) 0.5532(12) 0.082(5) Uani d . 1
C C29 0.4445(16) 0.3445(10) 0.3666(13) 0.049(4) Uani d . 1
C C30 0.5375(14) 0.3289(12) 0.3374(13) 0.050(4) Uani d . 1
C C31 0.6356(16) 0.3382(13) 0.4011(15) 0.059(5) Uani d . 1
C C32 0.6535(17) 0.3749(13) 0.4996(15) 0.061(5) Uani d . 1
C C33 0.5513(16) 0.3757(13) 0.5273(13) 0.055(5) Uani d . 1
C C34 0.4519(14) 0.3624(12) 0.4616(12) 0.046(4) Uani d . 1
C C35 0.3601(14) 0.3724(11) 0.4877(11) 0.043(4) Uani d . 1
C C36 0.3746(16) 0.3980(12) 0.5822(12) 0.052(5) Uani d . 1
C C37 0.4708(16) 0.4068(13) 0.6444(12) 0.052(4) Uani d . 1
C C38 0.5555(17) 0.3955(13) 0.6183(14) 0.061(5) Uani d . 1
C C39 0.7140(19) 0.3159(19) 0.3709(19) 0.077(7) Uani d . 1
C C40 0.7022(19) 0.2810(19) 0.277(2) 0.080(7) Uani d . 1
C C41 0.6118(19) 0.2771(19) 0.2184(18) 0.076(7) Uani d . 1
C C42 0.5271(17) 0.3008(15) 0.2454(14) 0.058(5) Uani d . 1
F F15 0.2943(9) 0.4138(8) 0.6146(7) 0.056(2) Uani d . 1
F F16 0.4790(12) 0.4303(10) 0.7345(7) 0.079(4) Uani d . 1
F F17 0.6478(10) 0.4054(9) 0.6824(8) 0.077(4) Uani d . 1
F F18 0.8073(11) 0.3224(12) 0.4288(10) 0.088(4) Uani d . 1
F F19 0.7816(13) 0.2629(15) 0.2541(13) 0.116(6) Uani d . 1
F F20 0.5956(13) 0.2442(12) 0.1292(10) 0.096(4) Uani d . 1
F F21 0.4429(9) 0.2935(9) 0.1794(8) 0.065(3) Uani d . 1
O O10 0.1775(13) 0.1597(9) 0.1758(9) 0.065(4) Uani d . 1
O O11 -0.0008(13) 0.1944(10) 0.1672(8) 0.067(4) Uani d . 1
O O12 0.130(3) 0.107(3) -0.1730(15) 0.195(13) Uiso d D 1
C C43 0.1532(18) 0.1389(12) 0.0913(13) 0.070(7) Uani d DU 1
C C44 0.2182(11) 0.1012(10) 0.0410(12) 0.114(10) Uiso d GD 1
C C45 0.2056(15) 0.0897(15) -0.0513(12) 0.104(9) Uiso d GD 1
C C53 0.271(2) 0.0542(18) -0.0921(10) 0.110(9) Uiso d GD 1
C C54 0.3488(19) 0.0302(18) -0.0406(16) 0.23(3) Uiso d GD 1
C C55 0.3613(19) 0.042(2) 0.0517(15) 0.21(2) Uiso d GD 1
C C56 0.2960(17) 0.0772(15) 0.0924(9) 0.079(6) Uiso d GD 1
C C46 0.1217(18) 0.114(2) -0.0938(13) 0.127(11) Uiso d D 1
C C47 0.0437(13) 0.1335(13) -0.0549(10) 0.081(6) Uiso d GD 1
C C48 0.0608(11) 0.1498(12) 0.0382(9) 0.071(6) Uiso d G 1
C C49 -0.0150(13) 0.1709(12) 0.0774(7) 0.066(5) Uiso d G 1
C C50 -0.1080(12) 0.1757(13) 0.0236(10) 0.083(7) Uiso d GD 1
C C51 -0.1251(13) 0.1594(15) -0.0695(10) 0.095(8) Uiso d GD 1
C C52 -0.0493(15) 0.1383(15) -0.1088(7) 0.112(10) Uiso d GD 1
F F22 -0.1808(15) 0.1909(16) 0.0667(13) 0.143(7) Uiso d D 1
F F23 -0.2217(15) 0.162(2) -0.1127(16) 0.175(9) Uiso d D 1
F F24 -0.063(2) 0.131(2) -0.1981(8) 0.189(10) Uiso d D 1
F F25 0.247(2) 0.049(3) -0.1814(12) 0.273(17) Uiso d D 1
F F26 0.404(3) -0.001(3) -0.0937(18) 0.297(19) Uiso d D 1
F F27 0.444(2) 0.015(2) 0.0835(19) 0.200(11) Uiso d D 1
F F28 0.317(2) 0.0812(19) 0.1815(10) 0.167(8) Uiso d D 1
Cs Cs1 0.06452(9) 0.37399(7) 0.49462(6) 0.0404(3) Uani d . 1
Er Er1 0.16361(6) 0.27003(5) 0.28708(4) 0.0382(3) Uani d . 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'
O O 0.0106 0.0060 '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'
Cs Cs -0.3680 2.1192 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
O1 C1 C6 . . 123.9(14)
O1 C1 C2 . . 117.2(15)
C6 C1 C2 . . 118.9(13)
C14 C2 C3 . . 120.4(16)
C14 C2 C1 . . 120.0(14)
C3 C2 C1 . . 119.6(16)
C2 C3 C11 . . 118.8(17)
C2 C3 C4 . . 121.4(15)
C11 C3 C4 . . 119.8(15)
O3 C4 C3 . . 122.4(16)
O3 C4 C5 . . 118.9(16)
C3 C4 C5 . . 118.8(13)
C10 C5 C6 . . 121.2(15)
C10 C5 C4 . . 119.8(14)
C6 C5 C4 . . 118.9(15)
C1 C6 C5 . . 122.0(15)
C1 C6 C7 . . 118.3(13)
C5 C6 C7 . . 119.6(15)
O2 C7 C8 . . 117.5(14)
O2 C7 C6 . . 126.9(14)
C8 C7 C6 . . 115.6(13)
O2 C7 Cs1 . . 44.2(7)
C8 C7 Cs1 . . 91.0(10)
C6 C7 Cs1 . . 134.0(10)
F1 C8 C9 . . 117.4(16)
F1 C8 C7 . . 118.7(14)
C9 C8 C7 . . 123.9(16)
F2 C9 C8 . . 121.1(16)
F2 C9 C10 . . 120.4(15)
C8 C9 C10 . . 118.5(16)
F3 C10 C5 . . 126.1(16)
F3 C10 C9 . . 112.9(16)
C5 C10 C9 . . 121.0(14)
F4 C11 C12 . . 118.1(16)
F4 C11 C3 . . 122.6(17)
C12 C11 C3 . . 119.3(16)
C13 C12 F5 . . 119.6(19)
C13 C12 C11 . . 122.1(18)
F5 C12 C11 . . 118.3(17)
F6 C13 C12 . . 120.5(18)
F6 C13 C14 . . 121.3(18)
C12 C13 C14 . . 118.2(19)
C2 C14 F7 . . 125.5(15)
C2 C14 C13 . . 121.2(16)
F7 C14 C13 . . 113.2(16)
C8 F1 Cs1 . . 100.0(9)
C11 F4 Cs1 . 2_556 138.6(11)
C1 O1 Er1 . . 136.5(11)
C7 O2 Er1 . . 135.2(10)
C7 O2 Cs1 . . 118.8(9)
Er1 O2 Cs1 . . 99.6(4)
C4 O3 Cs1 . 2_556 151.4(13)
O5 C15 C20 . . 123.4(13)
O5 C15 C16 . . 115.9(15)
C20 C15 C16 . . 120.7(13)
C28 C16 C17 . . 119.6(15)
C28 C16 C15 . . 121.2(14)
C17 C16 C15 . . 119.2(16)
C16 C17 C25 . . 117.7(18)
C16 C17 C18 . . 121.6(15)
C25 C17 C18 . . 120.5(16)
O6 C18 C17 . . 120.0(16)
O6 C18 C19 . . 122.4(19)
C17 C18 C19 . . 117.6(14)
C24 C19 C20 . . 120.2(16)
C24 C19 C18 . . 119.4(15)
C20 C19 C18 . . 120.4(17)
C15 C20 C21 . . 120.2(14)
C15 C20 C19 . . 120.2(14)
C21 C20 C19 . . 119.6(16)
O4 C21 C22 . . 121.7(14)
O4 C21 C20 . . 125.2(16)
C22 C21 C20 . . 113.0(13)
C23 C22 F8 . . 117.0(14)
C23 C22 C21 . . 128.0(14)
F8 C22 C21 . . 113.4(12)
C22 C23 F9 . . 123.2(15)
C22 C23 C24 . . 116.5(17)
F9 C23 C24 . . 120.2(14)
C19 C24 F10 . . 124.8(16)
C19 C24 C23 . . 121.9(15)
F10 C24 C23 . . 113.3(16)
F11 C25 C26 . . 118.2(17)
F11 C25 C17 . . 121.(2)
C26 C25 C17 . . 120.8(16)
C25 C26 C27 . . 122.1(17)
C25 C26 F12 . . 119.4(17)
C27 C26 F12 . . 118.(2)
F13 C27 C26 . . 122.0(18)
F13 C27 C28 . . 119.6(17)
C26 C27 C28 . . 118.(2)
F14 C28 C16 . . 124.2(14)
F14 C28 C27 . . 114.4(17)
C16 C28 C27 . . 121.3(16)
C22 F8 Cs1 . . 124.3(8)
C22 F8 Cs1 . 2_566 120.6(8)
Cs1 F8 Cs1 . 2_566 98.4(3)
C23 F9 Cs1 . 2_566 116.3(8)
C21 O4 Er1 . . 138.2(10)
C21 O4 Cs1 . . 123.6(10)
Er1 O4 Cs1 . . 98.1(3)
C15 O5 Er1 . . 138.6(11)
C29 O7 Er1 . . 136.0(11)
C35 O8 Er1 . . 131.2(11)
C35 O8 Cs1 . . 126.9(10)
Er1 O8 Cs1 . . 97.3(4)
C32 O9 Cs1 . 2_666 106.4(11)
O7 C29 C34 . . 123.8(17)
O7 C29 C30 . . 117.5(17)
C34 C29 C30 . . 118.3(16)
C42 C30 C31 . . 118.5(18)
C42 C30 C29 . . 119.9(16)
C31 C30 C29 . . 121.6(18)
C39 C31 C30 . . 119.(2)
C39 C31 C32 . . 120.7(19)
C30 C31 C32 . . 119.8(18)
O9 C32 C31 . . 120.(2)
O9 C32 C33 . . 123.(2)
C31 C32 C33 . . 116.7(16)
C38 C33 C34 . . 118.8(19)
C38 C33 C32 . . 120.3(17)
C34 C33 C32 . . 120.8(18)
C35 C34 C33 . . 121.3(17)
C35 C34 C29 . . 117.6(15)
C33 C34 C29 . . 121.0(17)
O8 C35 C34 . . 127.8(15)
O8 C35 C36 . . 116.2(16)
C34 C35 C36 . . 115.9(15)
F15 C36 C37 . . 118.0(17)
F15 C36 C35 . . 120.7(15)
C37 C36 C35 . . 121.3(19)
F15 C36 Cs1 . . 40.0(7)
C37 C36 Cs1 . . 157.1(14)
C35 C36 Cs1 . . 81.0(10)
C38 C37 F16 . . 119.8(17)
C38 C37 C36 . . 121.7(18)
F16 C37 C36 . . 118.4(18)
C37 C38 F17 . . 119.0(19)
C37 C38 C33 . . 120.8(17)
F17 C38 C33 . . 120.(2)
F18 C39 C31 . . 121.(2)
F18 C39 C40 . . 115.(2)
C31 C39 C40 . . 123.(2)
F19 C40 C41 . . 125.(3)
F19 C40 C39 . . 119.(2)
C41 C40 C39 . . 116.(2)
C40 C41 F20 . . 118.(2)
C40 C41 C42 . . 124.(2)
F20 C41 C42 . . 118.(2)
F21 C42 C30 . . 124.6(17)
F21 C42 C41 . . 116.3(19)
C30 C42 C41 . . 119.1(19)
C36 F15 Cs1 . . 123.2(9)
C39 F18 Cs1 . 1_655 154.3(12)
C43 O10 Er1 . . 135.8(14)
C49 O11 Er1 . . 130.7(12)
O10 C43 C48 . . 121.3(18)
O10 C43 C44 . . 122.(2)
C48 C43 C44 . . 116.7(15)
C45 C44 C56 . . 120.0
C45 C44 C43 . . 124.4(16)
C56 C44 C43 . . 115.6(16)
C53 C45 C44 . . 120.0
C53 C45 C46 . . 127.0(17)
C44 C45 C46 . . 113.0(17)
F25 C53 C45 . . 111.(2)
F25 C53 C54 . . 129.(2)
C45 C53 C54 . . 120.0
F26 C54 C55 . . 130.(2)
F26 C54 C53 . . 110.(2)
C55 C54 C53 . . 120.0
F27 C55 C54 . . 107.(2)
F27 C55 C56 . . 133.(2)
C54 C55 C56 . . 120.0
F28 C56 C55 . . 112.2(18)
F28 C56 C44 . . 127.8(18)
C55 C56 C44 . . 120.0
O12 C46 C45 . . 103.3(19)
O12 C46 C47 . . 131.(2)
C45 C46 C47 . . 125.9(19)
C48 C47 C52 . . 120.0
C48 C47 C46 . . 119.7(13)
C52 C47 C46 . . 120.3(13)
C49 C48 C47 . . 120.0
C49 C48 C43 . . 121.0(12)
C47 C48 C43 . . 118.9(12)
O11 C49 C48 . . 124.1(12)
O11 C49 C50 . . 115.7(12)
C48 C49 C50 . . 120.0
F22 C50 C49 . . 115.9(14)
F22 C50 C51 . . 124.0(14)
C49 C50 C51 . . 120.0
F23 C51 C52 . . 127.1(16)
F23 C51 C50 . . 112.9(16)
C52 C51 C50 . . 120.0
F24 C52 C51 . . 118.6(16)
F24 C52 C47 . . 121.2(16)
C51 C52 C47 . . 120.0
O3 Cs1 F15 2_556 . 68.6(3)
O3 Cs1 F8 2_556 . 152.9(3)
F15 Cs1 F8 . . 138.5(3)
O3 Cs1 O2 2_556 . 75.9(3)
F15 Cs1 O2 . . 96.9(3)
F8 Cs1 O2 . . 95.7(3)
O3 Cs1 O8 2_556 . 93.2(3)
F15 Cs1 O8 . . 52.4(3)
F8 Cs1 O8 . . 104.3(3)
O2 Cs1 O8 . . 58.2(3)
O3 Cs1 O4 2_556 . 132.1(3)
F15 Cs1 O4 . . 105.7(3)
F8 Cs1 O4 . . 51.6(3)
O2 Cs1 O4 . . 57.1(3)
O8 Cs1 O4 . . 55.7(3)
O3 Cs1 F18 2_556 1_455 98.0(4)
F15 Cs1 F18 . 1_455 161.2(3)
F8 Cs1 F18 . 1_455 56.1(3)
O2 Cs1 F18 . 1_455 92.1(4)
O8 Cs1 F18 . 1_455 144.6(4)
O4 Cs1 F18 . 1_455 93.1(3)
O3 Cs1 F8 2_556 2_566 99.2(3)
F15 Cs1 F8 . 2_566 95.6(3)
F8 Cs1 F8 . 2_566 81.6(3)
O2 Cs1 F8 . 2_566 163.8(3)
O8 Cs1 F8 . 2_566 138.0(3)
O4 Cs1 F8 . 2_566 128.5(2)
F18 Cs1 F8 1_455 2_566 73.0(4)
O3 Cs1 F4 2_556 2_556 48.6(3)
F15 Cs1 F4 . 2_556 109.0(3)
F8 Cs1 F4 . 2_556 108.6(3)
O2 Cs1 F4 . 2_556 96.7(3)
O8 Cs1 F4 . 2_556 140.4(3)
O4 Cs1 F4 . 2_556 138.7(3)
F18 Cs1 F4 1_455 2_556 53.4(3)
F8 Cs1 F4 2_566 2_556 69.4(3)
O3 Cs1 F9 2_556 2_566 55.2(3)
F15 Cs1 F9 . 2_566 66.4(3)
F8 Cs1 F9 . 2_566 127.9(2)
O2 Cs1 F9 . 2_566 131.1(3)
O8 Cs1 F9 . 2_566 118.4(3)
O4 Cs1 F9 . 2_566 167.8(3)
F18 Cs1 F9 1_455 2_566 95.3(3)
F8 Cs1 F9 2_566 2_566 46.9(2)
F4 Cs1 F9 2_556 2_566 53.2(3)
O3 Cs1 O9 2_556 2_666 148.2(4)
F15 Cs1 O9 . 2_666 79.7(3)
F8 Cs1 O9 . 2_666 58.8(3)
O2 Cs1 O9 . 2_666 107.3(4)
O8 Cs1 O9 . 2_666 64.9(3)
O4 Cs1 O9 . 2_666 54.8(4)
F18 Cs1 O9 1_455 2_666 113.2(3)
F8 Cs1 O9 2_566 2_666 85.1(3)
F4 Cs1 O9 2_556 2_666 153.5(3)
F9 Cs1 O9 2_566 2_666 113.5(4)
O3 Cs1 F1 2_556 . 66.4(3)
F15 Cs1 F1 . . 127.0(2)
F8 Cs1 F1 . . 89.1(3)
O2 Cs1 F1 . . 46.1(3)
O8 Cs1 F1 . . 104.1(3)
O4 Cs1 F1 . . 85.4(3)
F18 Cs1 F1 1_455 . 52.0(3)
F8 Cs1 F1 2_566 . 117.7(3)
F4 Cs1 F1 2_556 . 55.9(3)
F9 Cs1 F1 2_566 . 106.8(3)
O9 Cs1 F1 2_666 . 138.6(3)
O2 Er1 O4 . . 81.6(4)
O2 Er1 O11 . . 78.4(5)
O4 Er1 O11 . . 79.9(4)
O2 Er1 O10 . . 113.3(4)
O4 Er1 O10 . . 141.8(4)
O11 Er1 O10 . . 69.9(5)
O2 Er1 O7 . . 140.7(4)
O4 Er1 O7 . . 116.7(4)
O11 Er1 O7 . . 136.3(5)
O10 Er1 O7 . . 74.8(5)
O2 Er1 O8 . . 81.4(4)
O4 Er1 O8 . . 78.1(4)
O11 Er1 O8 . . 151.9(5)
O10 Er1 O8 . . 136.9(5)
O7 Er1 O8 . . 70.2(4)
O2 Er1 O5 . . 145.8(4)
O4 Er1 O5 . . 71.7(4)
O11 Er1 O5 . . 76.3(5)
O10 Er1 O5 . . 78.8(4)
O7 Er1 O5 . . 72.3(4)
O8 Er1 O5 . . 112.4(4)
O2 Er1 O1 . . 70.9(4)
O4 Er1 O1 . . 145.2(4)
O11 Er1 O1 . . 113.5(4)
O10 Er1 O1 . . 70.9(4)
O7 Er1 O1 . . 76.7(4)
O8 Er1 O1 . . 77.2(4)
O5 Er1 O1 . . 141.2(4)
O2 Er1 Cs1 . . 47.6(3)
O4 Er1 Cs1 . . 48.7(2)
O11 Er1 Cs1 . . 103.7(4)
O10 Er1 Cs1 . . 160.6(3)
O7 Er1 Cs1 . . 117.6(3)
O8 Er1 Cs1 . . 48.3(3)
O5 Er1 Cs1 . . 118.2(3)
O1 Er1 Cs1 . . 96.5(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
C1 O1 . 1.247(18)
C1 C6 . 1.42(2)
C1 C2 . 1.51(2)
C2 C14 . 1.35(2)
C2 C3 . 1.39(2)
C3 C11 . 1.40(2)
C3 C4 . 1.47(3)
C4 O3 . 1.225(19)
C4 C5 . 1.50(2)
C5 C10 . 1.35(2)
C5 C6 . 1.42(2)
C6 C7 . 1.43(2)
C7 O2 . 1.275(17)
C7 C8 . 1.43(2)
C7 Cs1 . 3.810(15)
C8 F1 . 1.35(2)
C8 C9 . 1.37(2)
C9 F2 . 1.33(2)
C9 C10 . 1.40(3)
C10 F3 . 1.349(18)
C11 F4 . 1.349(19)
C11 C12 . 1.38(3)
C12 C13 . 1.35(3)
C12 F5 . 1.36(2)
C13 F6 . 1.34(2)
C13 C14 . 1.40(3)
C14 F7 . 1.355(19)
F1 Cs1 . 3.633(11)
F4 Cs1 2_556 3.285(11)
O1 Er1 . 2.350(10)
O2 Er1 . 2.228(11)
O2 Cs1 . 3.029(11)
O3 Cs1 2_556 2.955(11)
C15 O5 . 1.239(18)
C15 C20 . 1.43(2)
C15 C16 . 1.51(2)
C16 C28 . 1.37(3)
C16 C17 . 1.41(2)
C17 C25 . 1.41(3)
C17 C18 . 1.49(3)
C18 O6 . 1.21(2)
C18 C19 . 1.50(2)
C19 C24 . 1.31(3)
C19 C20 . 1.44(2)
C20 C21 . 1.44(2)
C21 O4 . 1.286(17)
C21 C22 . 1.42(2)
C22 C23 . 1.29(2)
C22 F8 . 1.392(15)
C23 F9 . 1.32(2)
C23 C24 . 1.44(2)
C24 F10 . 1.367(18)
C25 F11 . 1.34(2)
C25 C26 . 1.35(3)
C26 C27 . 1.35(3)
C26 F12 . 1.37(2)
C27 F13 . 1.33(2)
C27 C28 . 1.40(2)
C28 F14 . 1.339(19)
F8 Cs1 . 3.028(9)
F8 Cs1 2_566 3.247(9)
F9 Cs1 2_566 3.417(11)
O4 Er1 . 2.235(10)
O4 Cs1 . 3.072(10)
O5 Er1 . 2.345(10)
O7 C29 . 1.24(2)
O7 Er1 . 2.300(12)
O8 C35 . 1.285(19)
O8 Er1 . 2.303(11)
O8 Cs1 . 3.046(11)
O9 C32 . 1.20(2)
O9 Cs1 2_666 3.474(15)
C29 C34 . 1.44(3)
C29 C30 . 1.49(3)
C30 C42 . 1.39(3)
C30 C31 . 1.42(2)
C31 C39 . 1.36(3)
C31 C32 . 1.48(3)
C32 C33 . 1.50(3)
C33 C38 . 1.39(3)
C33 C34 . 1.42(2)
C34 C35 . 1.41(2)
C35 C36 . 1.42(2)
C36 F15 . 1.35(2)
C36 C37 . 1.39(2)
C36 Cs1 . 3.919(19)
C37 C38 . 1.33(3)
C37 F16 . 1.36(2)
C38 F17 . 1.36(2)
C39 F18 . 1.34(2)
C39 C40 . 1.43(4)
C40 F19 . 1.29(3)
C40 C41 . 1.33(3)
C41 F20 . 1.34(3)
C41 C42 . 1.43(3)
C42 F21 . 1.32(2)
F15 Cs1 . 3.010(10)
F18 Cs1 1_655 3.074(12)
O10 C43 . 1.25(2)
O10 Er1 . 2.286(12)
O11 C49 . 1.343(16)
O11 Er1 . 2.277(14)
O12 C46 . 1.251(10)
C43 C48 . 1.43(3)
C43 C44 . 1.49(2)
C44 C45 . 1.39
C44 C56 . 1.39
C45 C53 . 1.39
C45 C46 . 1.4000(11)
C53 F25 . 1.3501(11)
C53 C54 . 1.39
C54 F26 . 1.3500(11)
C54 C55 . 1.39
C55 F27 . 1.3498(11)
C55 C56 . 1.39
C56 F28 . 1.3495(11)
C46 C47 . 1.4001(11)
C47 C48 . 1.39
C47 C52 . 1.39
C48 C49 . 1.39
C49 C50 . 1.39
C50 F22 . 1.3503(11)
C50 C51 . 1.39
C51 F23 . 1.3502(11)
C51 C52 . 1.39
C52 F24 . 1.3500(11)
Cs1 O3 2_556 2.955(11)
Cs1 F18 1_455 3.074(12)
Cs1 F8 2_566 3.247(9)
Cs1 F4 2_556 3.285(11)
Cs1 F9 2_566 3.417(11)
Cs1 O9 2_666 3.474(15)
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_site_symmetry_1
_geom_torsion_site_symmetry_4
_geom_torsion
O1 C1 C2 C14 . . 4.(2)
C6 C1 C2 C14 . . -175.7(16)
O1 C1 C2 C3 . . -173.4(14)
C6 C1 C2 C3 . . 7.(2)
C14 C2 C3 C11 . . 0.(3)
C1 C2 C3 C11 . . 176.9(16)
C14 C2 C3 C4 . . 178.1(17)
C1 C2 C3 C4 . . -5.(2)
C2 C3 C4 O3 . . 179.8(16)
C11 C3 C4 O3 . . -2.(3)
C2 C3 C4 C5 . . 1.(2)
C11 C3 C4 C5 . . 179.5(16)
O3 C4 C5 C10 . . 5.(2)
C3 C4 C5 C10 . . -176.3(15)
O3 C4 C5 C6 . . -178.6(15)
C3 C4 C5 C6 . . 0.(2)
O1 C1 C6 C5 . . 174.5(14)
C2 C1 C6 C5 . . -6.(2)
O1 C1 C6 C7 . . -6.(2)
C2 C1 C6 C7 . . 173.9(13)
C10 C5 C6 C1 . . 178.9(14)
C4 C5 C6 C1 . . 2.(2)
C10 C5 C6 C7 . . -1.(2)
C4 C5 C6 C7 . . -177.4(13)
C1 C6 C7 O2 . . 1.(2)
C5 C6 C7 O2 . . -179.1(14)
C1 C6 C7 C8 . . -176.8(13)
C5 C6 C7 C8 . . 3.(2)
C1 C6 C7 Cs1 . . -57.5(18)
C5 C6 C7 Cs1 . . 122.3(13)
O2 C7 C8 F1 . . -1.(2)
C6 C7 C8 F1 . . 177.2(14)
Cs1 C7 C8 F1 . . 36.0(15)
O2 C7 C8 C9 . . 177.5(16)
C6 C7 C8 C9 . . -4.(2)
Cs1 C7 C8 C9 . . -145.6(16)
F1 C8 C9 F2 . . 1.(3)
C7 C8 C9 F2 . . -177.6(15)
F1 C8 C9 C10 . . -178.1(15)
C7 C8 C9 C10 . . 4.(3)
C6 C5 C10 F3 . . -179.0(14)
C4 C5 C10 F3 . . -3.(2)
C6 C5 C10 C9 . . 0.(2)
C4 C5 C10 C9 . . 176.3(14)
F2 C9 C10 F3 . . -1.(2)
C8 C9 C10 F3 . . 177.9(15)
F2 C9 C10 C5 . . -179.9(14)
C8 C9 C10 C5 . . -1.(2)
C2 C3 C11 F4 . . -180.0(18)
C4 C3 C11 F4 . . 2.(3)
C2 C3 C11 C12 . . 1.(3)
C4 C3 C11 C12 . . -177.4(19)
F4 C11 C12 C13 . . 180.(2)
C3 C11 C12 C13 . . -1.(4)
F4 C11 C12 F5 . . 1.(3)
C3 C11 C12 F5 . . -180.(2)
F5 C12 C13 F6 . . -1.(4)
C11 C12 C13 F6 . . -180.(2)
F5 C12 C13 C14 . . 179.(2)
C11 C12 C13 C14 . . 1.(4)
C3 C2 C14 F7 . . -179.4(17)
C1 C2 C14 F7 . . 3.(3)
C3 C2 C14 C13 . . 0.(3)
C1 C2 C14 C13 . . -177.(2)
F6 C13 C14 C2 . . -179.(2)
C12 C13 C14 C2 . . 0.(4)
F6 C13 C14 F7 . . 0.(4)
C12 C13 C14 F7 . . 179.(2)
C9 C8 F1 Cs1 . . 142.7(14)
C7 C8 F1 Cs1 . . -38.8(16)
C12 C11 F4 Cs1 . 2_556 148.7(16)
C3 C11 F4 Cs1 . 2_556 -30.(3)
C6 C1 O1 Er1 . . -16.(2)
C2 C1 O1 Er1 . . 164.6(10)
C8 C7 O2 Er1 . . -155.4(12)
C6 C7 O2 Er1 . . 27.(2)
Cs1 C7 O2 Er1 . . 145.2(18)
C8 C7 O2 Cs1 . . 59.4(16)
C6 C7 O2 Cs1 . . -118.3(14)
C3 C4 O3 Cs1 . 2_556 51.(3)
C5 C4 O3 Cs1 . 2_556 -130.(2)
O5 C15 C16 C28 . . 1.(2)
C20 C15 C16 C28 . . -177.9(16)
O5 C15 C16 C17 . . -179.4(15)
C20 C15 C16 C17 . . 2.(2)
C28 C16 C17 C25 . . 0.(3)
C15 C16 C17 C25 . . -179.8(16)
C28 C16 C17 C18 . . 175.5(17)
C15 C16 C17 C18 . . -5.(2)
C16 C17 C18 O6 . . -173.7(18)
C25 C17 C18 O6 . . 1.(3)
C16 C17 C18 C19 . . 6.(3)
C25 C17 C18 C19 . . -178.6(16)
O6 C18 C19 C24 . . -3.(3)
C17 C18 C19 C24 . . 177.0(16)
O6 C18 C19 C20 . . 174.4(18)
C17 C18 C19 C20 . . -6.(2)
O5 C15 C20 C21 . . 2.(2)
C16 C15 C20 C21 . . -179.8(15)
O5 C15 C20 C19 . . -179.9(15)
C16 C15 C20 C19 . . -2.(2)
C24 C19 C20 C15 . . -179.2(16)
C18 C19 C20 C15 . . 3.(2)
C24 C19 C20 C21 . . -1.(2)
C18 C19 C20 C21 . . -178.3(15)
C15 C20 C21 O4 . . -1.(3)
C19 C20 C21 O4 . . -178.8(15)
C15 C20 C21 C22 . . 175.4(14)
C19 C20 C21 C22 . . -3.(2)
O4 C21 C22 C23 . . -174.2(17)
C20 C21 C22 C23 . . 10.(3)
O4 C21 C22 F8 . . -9.(2)
C20 C21 C22 F8 . . 174.5(13)
F8 C22 C23 F9 . . 8.(3)
C21 C22 C23 F9 . . 172.4(16)
F8 C22 C23 C24 . . -175.7(14)
C21 C22 C23 C24 . . -11.(3)
C20 C19 C24 F10 . . -179.5(15)
C18 C19 C24 F10 . . -2.(3)
C20 C19 C24 C23 . . -1.(3)
C18 C19 C24 C23 . . 176.8(16)
C22 C23 C24 C19 . . 6.(3)
F9 C23 C24 C19 . . -177.4(17)
C22 C23 C24 F10 . . -174.7(15)
F9 C23 C24 F10 . . 2.(2)
C16 C17 C25 F11 . . 178.7(17)
C18 C17 C25 F11 . . 3.(3)
C16 C17 C25 C26 . . -2.(3)
C18 C17 C25 C26 . . -177.3(19)
F11 C25 C26 C27 . . -178.(2)
C17 C25 C26 C27 . . 3.(3)
F11 C25 C26 F12 . . -1.(3)
C17 C25 C26 F12 . . 179.4(18)
C25 C26 C27 F13 . . 179.(2)
F12 C26 C27 F13 . . 3.(3)
C25 C26 C27 C28 . . -3.(3)
F12 C26 C27 C28 . . -178.7(18)
C17 C16 C28 F14 . . 179.5(16)
C15 C16 C28 F14 . . 0.(3)
C17 C16 C28 C27 . . 0.(3)
C15 C16 C28 C27 . . -179.6(16)
F13 C27 C28 F14 . . 0.(3)
C26 C27 C28 F14 . . -178.5(18)
F13 C27 C28 C16 . . 178.9(18)
C26 C27 C28 C16 . . 1.(3)
C23 C22 F8 Cs1 . . -167.9(12)
C21 C22 F8 Cs1 . . 25.4(17)
C23 C22 F8 Cs1 . 2_566 -40.4(18)
C21 C22 F8 Cs1 . 2_566 153.0(10)
C22 C23 F9 Cs1 . 2_566 25.(2)
C24 C23 F9 Cs1 . 2_566 -151.4(13)
C22 C21 O4 Er1 . . 169.3(11)
C20 C21 O4 Er1 . . -15.(3)
C22 C21 O4 Cs1 . . -10.(2)
C20 C21 O4 Cs1 . . 165.5(12)
C20 C15 O5 Er1 . . 11.(3)
C16 C15 O5 Er1 . . -166.9(11)
Er1 O7 C29 C34 . . -28.(2)
Er1 O7 C29 C30 . . 145.2(12)
O7 C29 C30 C42 . . 0.(2)
C34 C29 C30 C42 . . 173.3(14)
O7 C29 C30 C31 . . -178.0(14)
C34 C29 C30 C31 . . -4.(2)
C42 C30 C31 C39 . . -3.(2)
C29 C30 C31 C39 . . 175.2(16)
C42 C30 C31 C32 . . 175.8(15)
C29 C30 C31 C32 . . -7.(2)
Cs1 O9 C32 C31 2_666 . 64.3(16)
Cs1 O9 C32 C33 2_666 . -112.4(15)
C39 C31 C32 O9 . . 16.(3)
C30 C31 C32 O9 . . -162.3(15)
C39 C31 C32 C33 . . -167.2(16)
C30 C31 C32 C33 . . 15.(2)
O9 C32 C33 C38 . . -12.(2)
C31 C32 C33 C38 . . 171.2(15)
O9 C32 C33 C34 . . 164.3(16)
C31 C32 C33 C34 . . -12.(2)
C38 C33 C34 C35 . . 2.(2)
C32 C33 C34 C35 . . -174.1(14)
C38 C33 C34 C29 . . 178.3(14)
C32 C33 C34 C29 . . 2.(2)
O7 C29 C34 C35 . . -4.(2)
C30 C29 C34 C35 . . -177.2(13)
O7 C29 C34 C33 . . 179.8(14)
C30 C29 C34 C33 . . 7.(2)
Er1 O8 C35 C34 . . 26.(2)
Cs1 O8 C35 C34 . . 176.6(11)
Er1 O8 C35 C36 . . -154.8(10)
Cs1 O8 C35 C36 . . -4.4(18)
C33 C34 C35 O8 . . -180.0(14)
C29 C34 C35 O8 . . 4.(2)
C33 C34 C35 C36 . . 1.(2)
C29 C34 C35 C36 . . -175.2(13)
O8 C35 C36 F15 . . -2.(2)
C34 C35 C36 F15 . . 177.1(13)
O8 C35 C36 C37 . . 177.5(14)
C34 C35 C36 C37 . . -3.(2)
O8 C35 C36 Cs1 . . 2.7(11)
C34 C35 C36 Cs1 . . -178.1(12)
F15 C36 C37 C38 . . -178.0(15)
C35 C36 C37 C38 . . 3.(3)
Cs1 C36 C37 C38 . . 169.(2)
F15 C36 C37 F16 . . 0.(2)
C35 C36 C37 F16 . . -179.1(14)
Cs1 C36 C37 F16 . . -13.(4)
F16 C37 C38 F17 . . 1.(2)
C36 C37 C38 F17 . . 179.8(14)
F16 C37 C38 C33 . . -177.3(15)
C36 C37 C38 C33 . . 1.(3)
C34 C33 C38 C37 . . -3.(3)
C32 C33 C38 C37 . . 173.1(16)
C34 C33 C38 F17 . . 177.9(14)
C32 C33 C38 F17 . . -6.(2)
C30 C31 C39 F18 . . -179.1(16)
C32 C31 C39 F18 . . 3.(3)
C30 C31 C39 C40 . . -1.(3)
C32 C31 C39 C40 . . -179.5(19)
F18 C39 C40 F19 . . -3.(3)
C31 C39 C40 F19 . . 179.(2)
F18 C39 C40 C41 . . -178.0(19)
C31 C39 C40 C41 . . 4.(3)
F19 C40 C41 F20 . . 6.(4)
C39 C40 C41 F20 . . -179.5(19)
F19 C40 C41 C42 . . -178.(2)
C39 C40 C41 C42 . . -3.(3)
C31 C30 C42 F21 . . -177.1(15)
C29 C30 C42 F21 . . 5.(3)
C31 C30 C42 C41 . . 3.(2)
C29 C30 C42 C41 . . -174.4(16)
C40 C41 C42 F21 . . 180.(2)
F20 C41 C42 F21 . . -4.(3)
C40 C41 C42 C30 . . 0.(3)
F20 C41 C42 C30 . . 176.0(17)
C37 C36 F15 Cs1 . . -172.2(10)
C35 C36 F15 Cs1 . . 7.3(18)
C31 C39 F18 Cs1 . 1_655 -141.(2)
C40 C39 F18 Cs1 . 1_655 41.(4)
Er1 O10 C43 C48 . . -29.(2)
Er1 O10 C43 C44 . . 151.2(12)
O10 C43 C44 C45 . . -171.1(13)
C48 C43 C44 C45 . . 9.2(15)
O10 C43 C44 C56 . . 8.6(15)
C48 C43 C44 C56 . . -171.1(14)
C56 C44 C45 C53 . . 0
C43 C44 C45 C53 . . 179.7(8)
C56 C44 C45 C46 . . 178.(2)
C43 C44 C45 C46 . . -2.(2)
C44 C45 C53 F25 . . -180.(2)
C46 C45 C53 F25 . . 2.(3)
C44 C45 C53 C54 . . 0
C46 C45 C53 C54 . . -178.(2)
F25 C53 C54 F26 . . 1.(3)
C45 C53 C54 F26 . . -179.(3)
F25 C53 C54 C55 . . 180.(3)
C45 C53 C54 C55 . . 0
F26 C54 C55 F27 . . 0.(3)
C53 C54 C55 F27 . . -179.(2)
F26 C54 C55 C56 . . 178.(3)
C53 C54 C55 C56 . . 0
F27 C55 C56 F28 . . -3.(3)
C54 C55 C56 F28 . . 178.(2)
F27 C55 C56 C44 . . 178.(3)
C54 C55 C56 C44 . . 0
C45 C44 C56 F28 . . -178.(2)
C43 C44 C56 F28 . . 2.(2)
C45 C44 C56 C55 . . 0
C43 C44 C56 C55 . . -179.7(8)
C53 C45 C46 O12 . . -7.(4)
C44 C45 C46 O12 . . 175.(2)
C53 C45 C46 C47 . . 168.7(19)
C44 C45 C46 C47 . . -9.(4)
O12 C46 C47 C48 . . -173.(3)
C45 C46 C47 C48 . . 13.(4)
O12 C46 C47 C52 . . 6.(5)
C45 C46 C47 C52 . . -168.(2)
C52 C47 C48 C49 . . 0
C46 C47 C48 C49 . . 179.(2)
C52 C47 C48 C43 . . 176.6(15)
C46 C47 C48 C43 . . -5.(2)
O10 C43 C48 C49 . . -9.(2)
C44 C43 C48 C49 . . 171.2(9)
O10 C43 C48 C47 . . 174.8(12)
C44 C43 C48 C47 . . -5.4(16)
Er1 O11 C49 C48 . . 27.5(19)
Er1 O11 C49 C50 . . -148.0(10)
C47 C48 C49 O11 . . -175.3(16)
C43 C48 C49 O11 . . 8.1(17)
C47 C48 C49 C50 . . 0
C43 C48 C49 C50 . . -176.6(15)
O11 C49 C50 F22 . . -7.9(18)
C48 C49 C50 F22 . . 176.4(17)
O11 C49 C50 C51 . . 175.7(15)
C48 C49 C50 C51 . . 0
F22 C50 C51 F23 . . 1.(2)
C49 C50 C51 F23 . . 177.(2)
F22 C50 C51 C52 . . -176.1(19)
C49 C50 C51 C52 . . 0
F23 C51 C52 F24 . . 8.(2)
C50 C51 C52 F24 . . -175.(2)
F23 C51 C52 C47 . . -177.(2)
C50 C51 C52 C47 . . 0
C48 C47 C52 F24 . . 175.(2)
C46 C47 C52 F24 . . -4.(3)
C48 C47 C52 C51 . . 0
C46 C47 C52 C51 . . -179.(2)
C36 F15 Cs1 O3 . 2_556 106.1(10)
C36 F15 Cs1 F8 . . -72.5(11)
C36 F15 Cs1 O2 . . 34.3(10)
C36 F15 Cs1 O8 . . -6.0(9)
C36 F15 Cs1 O4 . . -23.4(10)
C36 F15 Cs1 F18 . 1_455 152.5(12)
C36 F15 Cs1 F8 . 2_566 -156.1(10)
C36 F15 Cs1 F4 . 2_556 133.8(10)
C36 F15 Cs1 F9 . 2_566 166.3(11)
C36 F15 Cs1 O9 . 2_666 -72.2(10)
C36 F15 Cs1 F1 . . 72.7(11)
C22 F8 Cs1 O3 . 2_556 -129.8(11)
Cs1 F8 Cs1 O3 2_566 2_556 93.9(7)
C22 F8 Cs1 F15 . . 47.4(12)
Cs1 F8 Cs1 F15 2_566 . -88.9(4)
C22 F8 Cs1 O2 . . -59.8(11)
Cs1 F8 Cs1 O2 2_566 . 163.9(3)
C22 F8 Cs1 O8 . . -1.1(11)
Cs1 F8 Cs1 O8 2_566 . -137.5(3)
C22 F8 Cs1 O4 . . -20.6(10)
Cs1 F8 Cs1 O4 2_566 . -157.0(5)
C22 F8 Cs1 F18 . 1_455 -148.5(12)
Cs1 F8 Cs1 F18 2_566 1_455 75.2(4)
C22 F8 Cs1 F8 . 2_566 136.4(12)
Cs1 F8 Cs1 F8 2_566 2_566 0
C22 F8 Cs1 F4 . 2_556 -158.8(10)
Cs1 F8 Cs1 F4 2_566 2_556 64.9(4)
C22 F8 Cs1 F9 . 2_566 143.9(10)
Cs1 F8 Cs1 F9 2_566 2_566 7.6(5)
C22 F8 Cs1 O9 . 2_666 47.0(11)
Cs1 F8 Cs1 O9 2_566 2_666 -89.3(4)
C22 F8 Cs1 F1 . . -105.4(11)
Cs1 F8 Cs1 F1 2_566 . 118.2(3)
C7 O2 Cs1 O3 . 2_556 19.1(11)
Er1 O2 Cs1 O3 . 2_556 -136.8(5)
C7 O2 Cs1 F15 . . 85.0(11)
Er1 O2 Cs1 F15 . . -70.9(4)
C7 O2 Cs1 F8 . . -134.7(11)
Er1 O2 Cs1 F8 . . 69.4(4)
C7 O2 Cs1 O8 . . 122.0(12)
Er1 O2 Cs1 O8 . . -33.9(3)
C7 O2 Cs1 O4 . . -170.8(12)
Er1 O2 Cs1 O4 . . 33.3(3)
C7 O2 Cs1 F18 . 1_455 -78.5(11)
Er1 O2 Cs1 F18 . 1_455 125.5(4)
C7 O2 Cs1 F8 . 2_566 -55.2(16)
Er1 O2 Cs1 F8 . 2_566 148.9(7)
C7 O2 Cs1 F4 . 2_556 -25.2(11)
Er1 O2 Cs1 F4 . 2_556 178.9(4)
C7 O2 Cs1 F9 . 2_566 20.4(12)
Er1 O2 Cs1 F9 . 2_566 -135.5(3)
C7 O2 Cs1 O9 . 2_666 166.3(11)
Er1 O2 Cs1 O9 . 2_666 10.4(5)
C7 O2 Cs1 F1 . . -51.5(11)
Er1 O2 Cs1 F1 . . 152.6(5)
C35 O8 Cs1 O3 . 2_556 -54.3(11)
Er1 O8 Cs1 O3 . 2_556 103.7(4)
C35 O8 Cs1 F15 . . 5.4(10)
Er1 O8 Cs1 F15 . . 163.4(5)
C35 O8 Cs1 F8 . . 146.5(10)
Er1 O8 Cs1 F8 . . -55.4(4)
C35 O8 Cs1 O2 . . -125.6(11)
Er1 O8 Cs1 O2 . . 32.4(3)
C35 O8 Cs1 O4 . . 164.9(12)
Er1 O8 Cs1 O4 . . -37.0(3)
C35 O8 Cs1 F18 . 1_455 -162.9(10)
Er1 O8 Cs1 F18 . 1_455 -4.9(7)
C35 O8 Cs1 F8 . 2_566 53.2(12)
Er1 O8 Cs1 F8 . 2_566 -148.7(3)
C35 O8 Cs1 F4 . 2_556 -68.0(12)
Er1 O8 Cs1 F4 . 2_556 90.1(5)
C35 O8 Cs1 F9 . 2_566 -2.6(11)
Er1 O8 Cs1 F9 . 2_566 155.4(3)
C35 O8 Cs1 O9 . 2_666 101.8(11)
Er1 O8 Cs1 O9 . 2_666 -100.2(4)
C35 O8 Cs1 F1 . . -120.8(11)
Er1 O8 Cs1 F1 . . 37.2(3)
C21 O4 Cs1 O3 . 2_556 159.6(11)
Er1 O4 Cs1 O3 . 2_556 -20.0(6)
C21 O4 Cs1 F15 . . -125.3(12)
Er1 O4 Cs1 F15 . . 55.1(4)
C21 O4 Cs1 F8 . . 15.0(11)
Er1 O4 Cs1 F8 . . -164.6(6)
C21 O4 Cs1 O2 . . 146.6(13)
Er1 O4 Cs1 O2 . . -33.0(3)
C21 O4 Cs1 O8 . . -142.0(13)
Er1 O4 Cs1 O8 . . 38.4(3)
C21 O4 Cs1 F18 . 1_455 56.0(12)
Er1 O4 Cs1 F18 . 1_455 -123.6(4)
C21 O4 Cs1 F8 . 2_566 -14.6(13)
Er1 O4 Cs1 F8 . 2_566 165.8(3)
C21 O4 Cs1 F4 . 2_556 88.4(12)
Er1 O4 Cs1 F4 . 2_556 -91.2(5)
C21 O4 Cs1 F9 . 2_566 -77.7(18)
Er1 O4 Cs1 F9 . 2_566 102.8(11)
C21 O4 Cs1 O9 . 2_666 -60.5(12)
Er1 O4 Cs1 O9 . 2_666 119.9(5)
C21 O4 Cs1 F1 . . 107.5(12)
Er1 O4 Cs1 F1 . . -72.1(4)
C8 F1 Cs1 O3 . 2_556 -50.9(9)
C8 F1 Cs1 F15 . . -16.8(10)
C8 F1 Cs1 F8 . . 140.9(9)
C8 F1 Cs1 O2 . . 42.0(9)
C8 F1 Cs1 O8 . . 36.4(9)
C8 F1 Cs1 O4 . . 89.3(9)
C8 F1 Cs1 F18 . 1_455 -173.1(10)
C8 F1 Cs1 F8 . 2_566 -139.1(9)
C8 F1 Cs1 F4 . 2_556 -105.8(10)
C8 F1 Cs1 F9 . 2_566 -89.5(9)
C8 F1 Cs1 O9 . 2_666 104.2(10)
C7 O2 Er1 O4 . . 170.7(15)
Cs1 O2 Er1 O4 . . -39.8(4)
C7 O2 Er1 O11 . . 89.4(15)
Cs1 O2 Er1 O11 . . -121.1(4)
C7 O2 Er1 O10 . . 27.4(16)
Cs1 O2 Er1 O10 . . 176.9(4)
C7 O2 Er1 O7 . . -66.8(16)
Cs1 O2 Er1 O7 . . 82.7(6)
C7 O2 Er1 O8 . . -110.2(14)
Cs1 O2 Er1 O8 . . 39.3(3)
C7 O2 Er1 O5 . . 132.3(13)
Cs1 O2 Er1 O5 . . -78.2(7)
C7 O2 Er1 O1 . . -30.8(14)
Cs1 O2 Er1 O1 . . 118.7(4)
C7 O2 Er1 Cs1 . . -149.5(16)
C21 O4 Er1 O2 . . -140.5(16)
Cs1 O4 Er1 O2 . . 38.9(4)
C21 O4 Er1 O11 . . -61.0(16)
Cs1 O4 Er1 O11 . . 118.5(5)
C21 O4 Er1 O10 . . -23.3(19)
Cs1 O4 Er1 O10 . . 156.2(6)
C21 O4 Er1 O7 . . 76.2(16)
Cs1 O4 Er1 O7 . . -104.4(4)
C21 O4 Er1 O8 . . 136.5(16)
Cs1 O4 Er1 O8 . . -44.0(4)
C21 O4 Er1 O5 . . 17.9(15)
Cs1 O4 Er1 O5 . . -162.6(5)
C21 O4 Er1 O1 . . -178.0(14)
Cs1 O4 Er1 O1 . . 1.5(9)
C21 O4 Er1 Cs1 . . -179.5(18)
C49 O11 Er1 O2 . . -159.2(14)
C49 O11 Er1 O4 . . 117.4(14)
C49 O11 Er1 O10 . . -38.9(13)
C49 O11 Er1 O7 . . -1.0(16)
C49 O11 Er1 O8 . . 156.1(12)
C49 O11 Er1 O5 . . 44.0(13)
C49 O11 Er1 O1 . . -96.3(13)
C49 O11 Er1 Cs1 . . 160.2(13)
C43 O10 Er1 O2 . . 109.5(17)
C43 O10 Er1 O4 . . 3.(2)
C43 O10 Er1 O11 . . 42.5(17)
C43 O10 Er1 O7 . . -111.4(17)
C43 O10 Er1 O8 . . -147.8(15)
C43 O10 Er1 O5 . . -36.9(17)
C43 O10 Er1 O1 . . 167.7(18)
C43 O10 Er1 Cs1 . . 116.3(15)
C29 O7 Er1 O2 . . -8.2(18)
C29 O7 Er1 O4 . . 102.7(15)
C29 O7 Er1 O11 . . -153.3(14)
C29 O7 Er1 O10 . . -116.5(16)
C29 O7 Er1 O8 . . 37.9(15)
C29 O7 Er1 O5 . . 160.6(16)
C29 O7 Er1 O1 . . -43.0(15)
C29 O7 Er1 Cs1 . . 47.4(16)
C35 O8 Er1 O2 . . 117.7(12)
Cs1 O8 Er1 O2 . . -38.8(3)
C35 O8 Er1 O4 . . -159.1(12)
Cs1 O8 Er1 O4 . . 44.3(3)
C35 O8 Er1 O11 . . 161.9(12)
Cs1 O8 Er1 O11 . . 5.3(9)
C35 O8 Er1 O10 . . 2.8(15)
Cs1 O8 Er1 O10 . . -153.8(5)
C35 O8 Er1 O7 . . -34.7(12)
Cs1 O8 Er1 O7 . . 168.7(4)
C35 O8 Er1 O5 . . -94.9(12)
Cs1 O8 Er1 O5 . . 108.6(4)
C35 O8 Er1 O1 . . 45.5(12)
Cs1 O8 Er1 O1 . . -111.0(4)
C35 O8 Er1 Cs1 . . 156.6(13)
C15 O5 Er1 O2 . . 23.9(19)
C15 O5 Er1 O4 . . -16.5(15)
C15 O5 Er1 O11 . . 67.2(16)
C15 O5 Er1 O10 . . 139.0(16)
C15 O5 Er1 O7 . . -143.6(16)
C15 O5 Er1 O8 . . -84.7(16)
C15 O5 Er1 O1 . . 177.9(14)
C15 O5 Er1 Cs1 . . -31.2(17)
C1 O1 Er1 O2 . . 26.3(14)
C1 O1 Er1 O4 . . 65.8(17)
C1 O1 Er1 O11 . . -41.1(15)
C1 O1 Er1 O10 . . -97.9(15)
C1 O1 Er1 O7 . . -176.2(15)
C1 O1 Er1 O8 . . 111.5(15)
C1 O1 Er1 O5 . . -138.6(13)
C1 O1 Er1 Cs1 . . 67.0(14)
O3 Cs1 Er1 O2 2_556 . 42.5(5)
F15 Cs1 Er1 O2 . . 109.8(4)
F8 Cs1 Er1 O2 . . -110.5(4)
O8 Cs1 Er1 O2 . . 122.9(5)
O4 Cs1 Er1 O2 . . -122.6(5)
F18 Cs1 Er1 O2 1_455 . -60.1(5)
F8 Cs1 Er1 O2 2_566 . -155.8(7)
F4 Cs1 Er1 O2 2_556 . -1.4(5)
F9 Cs1 Er1 O2 2_566 . 79.9(5)
O9 Cs1 Er1 O2 2_666 . -169.7(4)
F1 Cs1 Er1 O2 . . -20.0(4)
O3 Cs1 Er1 O4 2_556 . 165.1(5)
F15 Cs1 Er1 O4 . . -127.6(4)
F8 Cs1 Er1 O4 . . 12.1(5)
O2 Cs1 Er1 O4 . . 122.6(6)
O8 Cs1 Er1 O4 . . -114.5(5)
F18 Cs1 Er1 O4 1_455 . 62.5(5)
F8 Cs1 Er1 O4 2_566 . -33.2(7)
F4 Cs1 Er1 O4 2_556 . 121.2(5)
F9 Cs1 Er1 O4 2_566 . -157.5(6)
O9 Cs1 Er1 O4 2_666 . -47.1(5)
F1 Cs1 Er1 O4 . . 102.6(4)
O3 Cs1 Er1 O11 2_556 . 102.1(4)
F15 Cs1 Er1 O11 . . 169.5(4)
F8 Cs1 Er1 O11 . . -50.8(4)
O2 Cs1 Er1 O11 . . 59.7(5)
O8 Cs1 Er1 O11 . . -177.4(5)
O4 Cs1 Er1 O11 . . -62.9(5)
F18 Cs1 Er1 O11 1_455 . -0.4(4)
F8 Cs1 Er1 O11 2_566 . -96.1(6)
F4 Cs1 Er1 O11 2_556 . 58.3(4)
F9 Cs1 Er1 O11 2_566 . 139.6(5)
O9 Cs1 Er1 O11 2_666 . -110.1(4)
F1 Cs1 Er1 O11 . . 39.7(4)
O3 Cs1 Er1 O10 2_556 . 33.9(12)
F15 Cs1 Er1 O10 . . 101.3(12)
F8 Cs1 Er1 O10 . . -119.0(12)
O2 Cs1 Er1 O10 . . -8.5(12)
O8 Cs1 Er1 O10 . . 114.4(12)
O4 Cs1 Er1 O10 . . -131.1(12)
F18 Cs1 Er1 O10 1_455 . -68.6(12)
F8 Cs1 Er1 O10 2_566 . -164.3(13)
F4 Cs1 Er1 O10 2_556 . -9.9(12)
F9 Cs1 Er1 O10 2_566 . 71.4(12)
O9 Cs1 Er1 O10 2_666 . -178.3(12)
F1 Cs1 Er1 O10 . . -28.5(12)
O3 Cs1 Er1 O7 2_556 . -92.4(4)
F15 Cs1 Er1 O7 . . -25.1(4)
F8 Cs1 Er1 O7 . . 114.6(4)
O2 Cs1 Er1 O7 . . -134.9(5)
O8 Cs1 Er1 O7 . . -12.0(4)
O4 Cs1 Er1 O7 . . 102.5(5)
F18 Cs1 Er1 O7 1_455 . 165.0(4)
F8 Cs1 Er1 O7 2_566 . 69.3(6)
F4 Cs1 Er1 O7 2_556 . -136.3(4)
F9 Cs1 Er1 O7 2_566 . -55.0(5)
O9 Cs1 Er1 O7 2_666 . 55.3(4)
F1 Cs1 Er1 O7 . . -154.9(3)
O3 Cs1 Er1 O8 2_556 . -80.4(4)
F15 Cs1 Er1 O8 . . -13.1(4)
F8 Cs1 Er1 O8 . . 126.6(4)
O2 Cs1 Er1 O8 . . -122.9(5)
O4 Cs1 Er1 O8 . . 114.5(5)
F18 Cs1 Er1 O8 1_455 . 177.0(4)
F8 Cs1 Er1 O8 2_566 . 81.3(6)
F4 Cs1 Er1 O8 2_556 . -124.3(4)
F9 Cs1 Er1 O8 2_566 . -43.0(5)
O9 Cs1 Er1 O8 2_666 . 67.4(4)
F1 Cs1 Er1 O8 . . -142.9(4)
O3 Cs1 Er1 O5 2_556 . -176.2(4)
F15 Cs1 Er1 O5 . . -108.9(4)
F8 Cs1 Er1 O5 . . 30.9(4)
O2 Cs1 Er1 O5 . . 141.4(5)
O8 Cs1 Er1 O5 . . -95.7(5)
O4 Cs1 Er1 O5 . . 18.8(5)
F18 Cs1 Er1 O5 1_455 . 81.3(4)
F8 Cs1 Er1 O5 2_566 . -14.4(6)
F4 Cs1 Er1 O5 2_556 . 140.0(4)
F9 Cs1 Er1 O5 2_566 . -138.7(5)
O9 Cs1 Er1 O5 2_666 . -28.4(4)
F1 Cs1 Er1 O5 . . 121.4(4)
O3 Cs1 Er1 O1 2_556 . -14.1(4)
F15 Cs1 Er1 O1 . . 53.2(3)
F8 Cs1 Er1 O1 . . -167.0(4)
O2 Cs1 Er1 O1 . . -56.5(5)
O8 Cs1 Er1 O1 . . 66.4(4)
O4 Cs1 Er1 O1 . . -179.1(5)
F18 Cs1 Er1 O1 1_455 . -116.6(4)
F8 Cs1 Er1 O1 2_566 . 147.7(6)
F4 Cs1 Er1 O1 2_556 . -57.9(4)
F9 Cs1 Er1 O1 2_566 . 23.4(5)
O9 Cs1 Er1 O1 2_666 . 133.7(4)
F1 Cs1 Er1 O1 . . -76.5(3)
