#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:37:47 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179757 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/53/7005329.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_7005329
loop_
_publ_author_name
'Lazarides, Theodore'
'Alamiry, Mohammed A. H.'
'Adams, Harry'
'Pope, Simon J. A.'
'Faulkner, Stephen'
'Weinstein, Julia A.'
'Ward, Michael D.'
_publ_section_title
;
 Anthracene as a sensitiser for near-infrared luminescence in complexes
 of Nd(III), Er(III) and Yb(III): an unexpected sensitisation mechanism
 based on electron transfer.
;
_journal_issue                   15
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1484
_journal_page_last               1491
_journal_paper_doi               10.1039/b700714k
_journal_year                    2007
_chemical_formula_sum            'C42 H22 Er F18 N3 O6'
_chemical_formula_weight         1173.89
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                101.129(5)
_cell_angle_beta                 101.725(5)
_cell_angle_gamma                91.392(5)
_cell_formula_units_Z            2
_cell_length_a                   12.810(4)
_cell_length_b                   12.924(4)
_cell_length_c                   13.320(4)
_cell_measurement_reflns_used    8687
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      56.754
_cell_measurement_theta_min      4.398
_cell_volume                     2114.0(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.872
_diffrn_measurement_device_type  'Bruker SMART CCD area detector'
_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  0.0475
_diffrn_reflns_av_sigmaI/netI    0.0715
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            18158
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.53
_diffrn_reflns_theta_min         1.59
_exptl_absorpt_coefficient_mu    2.117
_exptl_absorpt_correction_T_max  0.6648
_exptl_absorpt_correction_T_min  0.4629
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            clear
_exptl_crystal_density_diffrn    1.844
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1146
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.21
_refine_diff_density_max         3.008
_refine_diff_density_min         -3.230
_refine_diff_density_rms         0.195
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     612
_refine_ls_number_reflns         9387
_refine_ls_number_restraints     275
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0812
_refine_ls_R_factor_gt           0.0623
_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)+(0.1170P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1574
_refine_ls_wR_factor_ref         0.1702
_reflns_number_gt                7433
_reflns_number_total             9387
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b700714k.txt
_cod_data_source_block           imw362m
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_exptl_absorpt_correction_type' tag value 'multi-scans' was replaced
with 'multi-scan' value.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        2113.9(12)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7005329
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Er1 Er 0.19923(2) 0.213155(19) 0.29156(2) 0.02698(12) Uani 1 1 d . . .
F1 F 0.1975(4) 0.1042(4) -0.1426(3) 0.0581(12) Uani 1 1 d . . .
F2 F 0.0580(4) 0.0587(5) -0.0922(4) 0.0674(14) Uani 1 1 d . . .
F3 F 0.1059(5) 0.2238(4) -0.0739(4) 0.0775(17) Uani 1 1 d . . .
F4 F 0.4757(5) -0.0453(5) 0.1034(7) 0.110(3) Uani 1 1 d . . .
F5 F 0.5106(7) 0.0305(8) 0.2576(5) 0.140(4) Uani 1 1 d . . .
F6 F 0.5427(5) 0.1052(6) 0.1393(9) 0.142(4) Uani 1 1 d . . .
F7 F 0.3957(8) 0.1720(8) 0.6960(7) 0.083(3) Uiso 0.521(7) 1 d PDU A 1
F8 F 0.4389(7) 0.0771(7) 0.5681(8) 0.073(3) Uiso 0.521(7) 1 d PDU A 1
F9 F 0.3040(8) 0.0324(7) 0.6203(9) 0.083(3) Uiso 0.521(7) 1 d PDU A 1
F7' F 0.4494(7) 0.1593(9) 0.6470(9) 0.086(3) Uiso 0.479(7) 1 d PDU A 2
F8' F 0.3725(10) 0.0216(7) 0.5475(9) 0.086(3) Uiso 0.479(7) 1 d PDU A 2
F9' F 0.3142(8) 0.0887(7) 0.6787(7) 0.060(2) Uiso 0.479(7) 1 d PDU A 2
F10 F 0.0965(6) 0.3720(6) 0.6852(5) 0.106(2) Uani 1 1 d . A .
F11 F -0.0183(5) 0.3548(5) 0.5483(6) 0.0881(19) Uani 1 1 d . A .
F12 F 0.1045(5) 0.4782(4) 0.5837(6) 0.090(2) Uani 1 1 d . A .
F13 F -0.2143(5) 0.1723(6) 0.3466(6) 0.106(2) Uani 1 1 d . . .
F14 F -0.2188(5) 0.1454(6) 0.1827(6) 0.099(2) Uani 1 1 d . . .
F15 F -0.1664(6) 0.2964(5) 0.2758(7) 0.108(3) Uani 1 1 d . . .
F16 F -0.0091(7) -0.1114(5) 0.4114(6) 0.110(3) Uani 1 1 d . . .
F17 F 0.1558(7) -0.0942(7) 0.4317(8) 0.149(4) Uani 1 1 d . . .
F18 F 0.0593(6) -0.1647(4) 0.2804(5) 0.091(2) Uani 1 1 d . . .
O1 O 0.1568(4) 0.1640(4) 0.1126(4) 0.0346(10) Uani 1 1 d . . .
O2 O 0.3402(4) 0.1267(3) 0.2408(4) 0.0331(10) Uani 1 1 d . . .
O3 O 0.0122(4) 0.2065(4) 0.2532(4) 0.0375(11) Uani 1 1 d . . .
O4 O 0.1382(4) 0.0468(4) 0.3034(4) 0.0450(12) Uani 1 1 d . . .
O5 O 0.1435(4) 0.3145(4) 0.4329(4) 0.0395(11) Uani 1 1 d . . .
O6 O 0.2958(4) 0.1676(4) 0.4435(4) 0.0372(11) Uani 1 1 d . . .
N1 N 0.1593(4) 0.3774(4) 0.2197(4) 0.0313(12) Uani 1 1 d . . .
N2 N 0.3476(4) 0.3484(4) 0.3433(4) 0.0279(11) Uani 1 1 d . . .
N3 N 0.4279(4) 0.4980(4) 0.3251(4) 0.0315(12) Uani 1 1 d . . .
C1 C 0.0646(6) 0.3909(6) 0.1641(6) 0.0409(13) Uani 1 1 d U . .
H1 H 0.0167 0.3306 0.1333 0.049 Uiso 1 1 calc R . .
C2 C 0.0319(6) 0.4902(6) 0.1487(6) 0.0409(11) Uani 1 1 d U . .
H2 H -0.0349 0.4965 0.1047 0.049 Uiso 1 1 calc R . .
C3 C 0.0967(6) 0.5765(6) 0.1973(6) 0.0399(11) Uani 1 1 d U . .
H3 H 0.0737 0.6448 0.1912 0.048 Uiso 1 1 calc R . .
C4 C 0.1976(5) 0.5660(5) 0.2565(6) 0.0364(10) Uani 1 1 d U . .
H4 H 0.2440 0.6261 0.2923 0.044 Uiso 1 1 calc R . .
C5 C 0.2277(5) 0.4638(5) 0.2611(6) 0.0324(10) Uani 1 1 d U . .
C6 C 0.3339(5) 0.4380(5) 0.3092(5) 0.0303(11) Uani 1 1 d U . .
C7 C 0.5070(5) 0.4428(5) 0.3751(5) 0.0340(10) Uani 1 1 d U . .
C8 C 0.6167(5) 0.4670(6) 0.4108(6) 0.0378(11) Uani 1 1 d U . .
H8 H 0.6505 0.5307 0.4037 0.045 Uiso 1 1 calc R . .
C9 C 0.6736(6) 0.3919(6) 0.4576(6) 0.0416(11) Uani 1 1 d U . .
H9 H 0.7484 0.4053 0.4841 0.050 Uiso 1 1 calc R . .
C10 C 0.6240(6) 0.2972(6) 0.4670(6) 0.0413(11) Uani 1 1 d U . .
H10 H 0.6661 0.2478 0.4984 0.050 Uiso 1 1 calc R . .
C11 C 0.5161(6) 0.2744(6) 0.4318(6) 0.0377(11) Uani 1 1 d U . .
H11 H 0.4826 0.2103 0.4382 0.045 Uiso 1 1 calc R . .
C12 C 0.4573(5) 0.3494(5) 0.3861(5) 0.0334(10) Uani 1 1 d U . .
C13 C 0.4535(6) 0.5877(5) 0.2787(6) 0.0380(12) Uani 1 1 d U B .
H13A H 0.5313 0.5920 0.2817 0.046 Uiso 1 1 calc R . .
H13B H 0.4366 0.6535 0.3224 0.046 Uiso 1 1 calc R . .
C14 C 0.3954(6) 0.5830(5) 0.1659(6) 0.0396(11) Uiso 1 1 d U . .
C15 C 0.4051(14) 0.4820(12) 0.0864(15) 0.0384(14) Uiso 0.545(8) 1 d PU B 1
C16 C 0.4763(13) 0.4044(14) 0.1146(15) 0.0391(17) Uiso 0.545(8) 1 d PU B 1
H16 H 0.5199 0.4149 0.1830 0.047 Uiso 0.545(8) 1 calc PR B 1
C17 C 0.4814(12) 0.3139(11) 0.0421(12) 0.0400(17) Uiso 0.545(8) 1 d PU B 1
H17 H 0.5286 0.2623 0.0618 0.048 Uiso 0.545(8) 1 calc PR B 1
C18 C 0.4191(13) 0.2958(12) -0.0599(13) 0.0423(17) Uiso 0.545(8) 1 d PU B 1
H18 H 0.4238 0.2326 -0.1084 0.051 Uiso 0.545(8) 1 calc PR B 1
C19 C 0.3520(13) 0.3694(13) -0.0886(12) 0.0401(17) Uiso 0.545(8) 1 d PU B 1
H19 H 0.3083 0.3568 -0.1571 0.048 Uiso 0.545(8) 1 calc PR B 1
C20 C 0.3462(12) 0.4684(11) -0.0150(12) 0.0390(15) Uiso 0.545(8) 1 d PU B 1
C21 C 0.2793(12) 0.5441(12) -0.0480(12) 0.0390(16) Uiso 0.545(8) 1 d PU B 1
H21 H 0.2366 0.5306 -0.1170 0.047 Uiso 0.545(8) 1 calc PR B 1
C22 C 0.2749(11) 0.6366(13) 0.0177(14) 0.0381(15) Uiso 0.545(8) 1 d PU B 1
C23 C 0.2089(11) 0.7216(11) -0.0128(13) 0.0421(16) Uiso 0.545(8) 1 d PU B 1
H23 H 0.1700 0.7136 -0.0829 0.051 Uiso 0.545(8) 1 calc PR B 1
C24 C 0.2028(12) 0.8116(14) 0.0578(14) 0.0438(17) Uiso 0.545(8) 1 d PU B 1
H24 H 0.1553 0.8621 0.0360 0.053 Uiso 0.545(8) 1 calc PR B 1
C25 C 0.2608(12) 0.8329(11) 0.1575(14) 0.0439(16) Uiso 0.545(8) 1 d PU B 1
H25 H 0.2559 0.8973 0.2043 0.053 Uiso 0.545(8) 1 calc PR B 1
C26 C 0.3276(12) 0.7566(11) 0.1886(13) 0.0409(16) Uiso 0.545(8) 1 d PU B 1
H26 H 0.3718 0.7719 0.2569 0.049 Uiso 0.545(8) 1 calc PR B 1
C27 C 0.3331(12) 0.6584(11) 0.1241(12) 0.0375(15) Uiso 0.545(8) 1 d PU B 1
C15' C 0.3900(16) 0.5018(14) 0.0909(18) 0.0386(15) Uiso 0.455(8) 1 d PU B 2
C16' C 0.4518(15) 0.4083(17) 0.0995(18) 0.0387(16) Uiso 0.455(8) 1 d PU B 2
H16' H 0.4964 0.4056 0.1652 0.046 Uiso 0.455(8) 1 calc PR B 2
C17' C 0.4484(15) 0.3286(14) 0.0210(16) 0.0406(16) Uiso 0.455(8) 1 d PU B 2
H17' H 0.4914 0.2713 0.0320 0.049 Uiso 0.455(8) 1 calc PR B 2
C18' C 0.3848(16) 0.3246(16) -0.0773(15) 0.0408(18) Uiso 0.455(8) 1 d PU B 2
H18' H 0.3844 0.2659 -0.1328 0.049 Uiso 0.455(8) 1 calc PR B 2
C19' C 0.3218(15) 0.4079(14) -0.0929(14) 0.0411(17) Uiso 0.455(8) 1 d PU B 2
H19' H 0.2766 0.4041 -0.1598 0.049 Uiso 0.455(8) 1 calc PR B 2
C20' C 0.3215(14) 0.5008(14) -0.0120(14) 0.0390(15) Uiso 0.455(8) 1 d PU B 2
C21' C 0.2658(14) 0.5857(16) -0.0265(16) 0.0389(17) Uiso 0.455(8) 1 d PU B 2
H21' H 0.2196 0.5842 -0.0924 0.047 Uiso 0.455(8) 1 calc PR B 2
C22' C 0.2739(13) 0.6755(14) 0.0523(15) 0.0392(15) Uiso 0.455(8) 1 d PU B 2
C23' C 0.2046(14) 0.7611(16) 0.0325(17) 0.0424(18) Uiso 0.455(8) 1 d PU B 2
H23' H 0.1574 0.7557 -0.0335 0.051 Uiso 0.455(8) 1 calc PR B 2
C24' C 0.2082(15) 0.8480(14) 0.1089(17) 0.0443(18) Uiso 0.455(8) 1 d PU B 2
H24' H 0.1643 0.9042 0.0959 0.053 Uiso 0.455(8) 1 calc PR B 2
C25' C 0.2796(14) 0.8556(14) 0.2116(16) 0.0433(18) Uiso 0.455(8) 1 d PU B 2
H25' H 0.2841 0.9182 0.2635 0.052 Uiso 0.455(8) 1 calc PR B 2
C26' C 0.3400(15) 0.7733(13) 0.2332(16) 0.0411(17) Uiso 0.455(8) 1 d PU B 2
H26' H 0.3833 0.7786 0.3012 0.049 Uiso 0.455(8) 1 calc PR B 2
C27' C 0.3392(15) 0.6816(13) 0.1575(15) 0.0385(15) Uiso 0.455(8) 1 d PU B 2
C28 C 0.1418(6) 0.1285(6) -0.0681(6) 0.0425(13) Uani 1 1 d U . .
C29 C 0.2065(6) 0.1293(6) 0.0428(6) 0.0380(11) Uani 1 1 d U . .
C30 C 0.3068(6) 0.0915(6) 0.0544(6) 0.0391(11) Uani 1 1 d U . .
H30 H 0.3355 0.0652 -0.0052 0.047 Uiso 1 1 calc R . .
C31 C 0.3661(6) 0.0925(6) 0.1557(6) 0.0399(11) Uani 1 1 d U . .
C32 C 0.4765(6) 0.0479(6) 0.1654(6) 0.0446(13) Uani 1 1 d U . .
C33 C 0.3556(5) 0.1129(5) 0.6032(5) 0.0474(14) Uani 1 1 d DU . .
C34 C 0.2859(7) 0.1737(7) 0.5333(6) 0.0477(12) Uani 1 1 d U A .
C35 C 0.2192(7) 0.2432(7) 0.5823(7) 0.0509(12) Uani 1 1 d U . .
H35 H 0.2200 0.2472 0.6545 0.061 Uiso 1 1 calc R A .
C36 C 0.1526(7) 0.3055(7) 0.5272(6) 0.0483(12) Uani 1 1 d U A .
C37 C 0.0825(7) 0.3796(7) 0.5866(6) 0.0485(14) Uani 1 1 d U . .
C38 C -0.1629(7) 0.1950(7) 0.2752(7) 0.0551(15) Uani 1 1 d U . .
C39 C -0.0515(7) 0.1578(7) 0.2879(7) 0.0532(13) Uani 1 1 d U . .
C40 C -0.0334(7) 0.0660(7) 0.3328(7) 0.0542(13) Uani 1 1 d U . .
H40 H -0.0860 0.0393 0.3640 0.065 Uiso 1 1 calc R . .
C41 C 0.0600(7) 0.0167(7) 0.3307(7) 0.0544(13) Uani 1 1 d U . .
C42 C 0.0639(8) -0.0907(7) 0.3639(7) 0.0558(15) Uani 1 1 d U . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Er Er -0.2586 4.9576 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Er1 O2 72.80(16) . . ?
O1 Er1 O4 89.52(18) . . ?
O2 Er1 O4 84.10(18) . . ?
O1 Er1 O5 142.48(16) . . ?
O2 Er1 O5 143.94(17) . . ?
O4 Er1 O5 99.77(19) . . ?
O1 Er1 O6 143.69(16) . . ?
O2 Er1 O6 75.19(16) . . ?
O4 Er1 O6 70.45(18) . . ?
O5 Er1 O6 72.57(17) . . ?
O1 Er1 O3 76.88(17) . . ?
O2 Er1 O3 141.54(17) . . ?
O4 Er1 O3 72.45(17) . . ?
O5 Er1 O3 71.65(17) . . ?
O6 Er1 O3 121.94(16) . . ?
O1 Er1 N2 109.26(17) . . ?
O2 Er1 N2 75.83(16) . . ?
O4 Er1 N2 146.47(18) . . ?
O5 Er1 N2 82.29(17) . . ?
O6 Er1 N2 78.52(17) . . ?
O3 Er1 N2 137.66(16) . . ?
O1 Er1 N1 72.46(17) . . ?
O2 Er1 N1 114.61(16) . . ?
O4 Er1 N1 147.33(18) . . ?
O5 Er1 N1 80.88(18) . . ?
O6 Er1 N1 138.20(18) . . ?
O3 Er1 N1 76.95(16) . . ?
N2 Er1 N1 66.19(17) . . ?
C29 O1 Er1 135.5(5) . . ?
C31 O2 Er1 135.7(5) . . ?
C39 O3 Er1 129.1(5) . . ?
C41 O4 Er1 131.7(6) . . ?
C36 O5 Er1 132.3(5) . . ?
C34 O6 Er1 136.8(5) . . ?
C1 N1 C5 118.0(6) . . ?
C1 N1 Er1 122.5(4) . . ?
C5 N1 Er1 117.4(4) . . ?
C6 N2 C12 105.8(5) . . ?
C6 N2 Er1 118.1(4) . . ?
C12 N2 Er1 134.7(4) . . ?
C6 N3 C7 106.3(5) . . ?
C6 N3 C13 130.1(6) . . ?
C7 N3 C13 121.9(5) . . ?
N1 C1 C2 122.7(7) . . ?
N1 C1 H1 118.6 . . ?
C2 C1 H1 118.6 . . ?
C3 C2 C1 119.0(7) . . ?
C3 C2 H2 120.5 . . ?
C1 C2 H2 120.5 . . ?
C2 C3 C4 120.1(6) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 H3 119.9 . . ?
C5 C4 C3 117.4(6) . . ?
C5 C4 H4 121.3 . . ?
C3 C4 H4 121.3 . . ?
N1 C5 C4 122.4(6) . . ?
N1 C5 C6 113.1(5) . . ?
C4 C5 C6 124.6(6) . . ?
N2 C6 N3 112.6(6) . . ?
N2 C6 C5 120.5(6) . . ?
N3 C6 C5 126.9(6) . . ?
N3 C7 C8 131.1(6) . . ?
N3 C7 C12 106.9(6) . . ?
C8 C7 C12 122.1(6) . . ?
C9 C8 C7 115.8(6) . . ?
C9 C8 H8 122.1 . . ?
C7 C8 H8 122.1 . . ?
C8 C9 C10 122.1(7) . . ?
C8 C9 H9 118.9 . . ?
C10 C9 H9 118.9 . . ?
C11 C10 C9 121.5(7) . . ?
C11 C10 H10 119.2 . . ?
C9 C10 H10 119.2 . . ?
C10 C11 C12 117.2(7) . . ?
C10 C11 H11 121.4 . . ?
C12 C11 H11 121.4 . . ?
C7 C12 C11 121.2(6) . . ?
C7 C12 N2 108.5(5) . . ?
C11 C12 N2 130.3(6) . . ?
N3 C13 C14 115.6(6) . . ?
N3 C13 H13A 108.4 . . ?
C14 C13 H13A 108.4 . . ?
N3 C13 H13B 108.4 . . ?
C14 C13 H13B 108.4 . . ?
H13A C13 H13B 107.4 . . ?
C15' C14 C27 106.8(12) . . ?
C15' C14 C27' 125.4(13) . . ?
C27 C14 C27' 18.6(9) . . ?
C15' C14 C13 124.4(11) . . ?
C27 C14 C13 128.7(8) . . ?
C27' C14 C13 110.1(9) . . ?
C15' C14 C15 8.8(13) . . ?
C27 C14 C15 114.9(10) . . ?
C27' C14 C15 133.5(11) . . ?
C13 C14 C15 116.4(8) . . ?
C20 C15 C16 119.7(15) . . ?
C20 C15 C14 119.2(11) . . ?
C16 C15 C14 121.1(15) . . ?
C17 C16 C15 119.6(16) . . ?
C17 C16 H16 120.2 . . ?
C15 C16 H16 120.2 . . ?
C16 C17 C18 122.0(14) . . ?
C16 C17 H17 119.0 . . ?
C18 C17 H17 119.0 . . ?
C19 C18 C17 119.3(14) . . ?
C19 C18 H18 120.4 . . ?
C17 C18 H18 120.4 . . ?
C18 C19 C20 120.7(14) . . ?
C18 C19 H19 119.7 . . ?
C20 C19 H19 119.7 . . ?
C15 C20 C21 122.0(13) . . ?
C15 C20 C19 118.6(13) . . ?
C21 C20 C19 119.3(14) . . ?
C22 C21 C20 120.2(14) . . ?
C22 C21 H21 119.9 . . ?
C20 C21 H21 119.9 . . ?
C21 C22 C27 121.9(13) . . ?
C21 C22 C23 123.2(16) . . ?
C27 C22 C23 114.8(15) . . ?
C24 C23 C22 121.1(15) . . ?
C24 C23 H23 119.5 . . ?
C22 C23 H23 119.5 . . ?
C25 C24 C23 123.6(15) . . ?
C25 C24 H24 118.2 . . ?
C23 C24 H24 118.2 . . ?
C24 C25 C26 117.3(16) . . ?
C24 C25 H25 121.4 . . ?
C26 C25 H25 121.4 . . ?
C25 C26 C27 123.2(15) . . ?
C25 C26 H26 118.4 . . ?
C27 C26 H26 118.4 . . ?
C26 C27 C14 118.9(13) . . ?
C26 C27 C22 119.7(13) . . ?
C14 C27 C22 121.4(11) . . ?
C14 C15' C20' 119.9(14) . . ?
C14 C15' C16' 124.2(19) . . ?
C20' C15' C16' 115.9(17) . . ?
C17' C16' C15' 123.2(19) . . ?
C17' C16' H16' 118.4 . . ?
C15' C16' H16' 118.4 . . ?
C16' C17' C18' 122.7(17) . . ?
C16' C17' H17' 118.6 . . ?
C18' C17' H17' 118.6 . . ?
C19' C18' C17' 118.5(17) . . ?
C19' C18' H18' 120.7 . . ?
C17' C18' H18' 120.7 . . ?
C18' C19' C20' 123.1(17) . . ?
C18' C19' H19' 118.5 . . ?
C20' C19' H19' 118.5 . . ?
C21' C20' C19' 124.4(19) . . ?
C21' C20' C15' 119.0(16) . . ?
C19' C20' C15' 116.6(15) . . ?
C20' C21' C22' 121.9(17) . . ?
C20' C21' H21' 119.1 . . ?
C22' C21' H21' 119.1 . . ?
C21' C22' C27' 122.2(15) . . ?
C21' C22' C23' 118.3(17) . . ?
C27' C22' C23' 119.0(17) . . ?
C24' C23' C22' 119.7(17) . . ?
C24' C23' H23' 120.2 . . ?
C22' C23' H23' 120.2 . . ?
C23' C24' C25' 120.3(17) . . ?
C23' C24' H24' 119.9 . . ?
C25' C24' H24' 119.9 . . ?
C26' C25' C24' 120.6(17) . . ?
C26' C25' H25' 119.7 . . ?
C24' C25' H25' 119.7 . . ?
C25' C26' C27' 121.5(19) . . ?
C25' C26' H26' 119.3 . . ?
C27' C26' H26' 119.3 . . ?
C26' C27' C22' 118.6(16) . . ?
C26' C27' C14 129.8(16) . . ?
C22' C27' C14 111.5(13) . . ?
F1 C28 F2 107.1(6) . . ?
F1 C28 F3 106.7(6) . . ?
F2 C28 F3 108.1(7) . . ?
F1 C28 C29 113.9(6) . . ?
F2 C28 C29 110.6(6) . . ?
F3 C28 C29 110.2(6) . . ?
O1 C29 C30 128.2(7) . . ?
O1 C29 C28 112.8(6) . . ?
C30 C29 C28 118.9(6) . . ?
C29 C30 C31 119.0(7) . . ?
C29 C30 H30 120.5 . . ?
C31 C30 H30 120.5 . . ?
O2 C31 C30 127.7(7) . . ?
O2 C31 C32 114.8(6) . . ?
C30 C31 C32 117.5(6) . . ?
F6 C32 F5 111.7(9) . . ?
F6 C32 F4 104.2(8) . . ?
F5 C32 F4 104.0(8) . . ?
F6 C32 C31 112.4(7) . . ?
F5 C32 C31 110.9(7) . . ?
F4 C32 C31 113.1(7) . . ?
F7' C33 F9 132.0(10) . . ?
F7' C33 F8 61.0(5) . . ?
F9 C33 F8 106.9(6) . . ?
F7' C33 F9' 106.5(6) . . ?
F9 C33 F9' 42.3(5) . . ?
F8 C33 F9' 129.6(9) . . ?
F7' C33 F8' 106.1(6) . . ?
F9 C33 F8' 66.0(5) . . ?
F8 C33 F8' 47.4(5) . . ?
F9' C33 F8' 104.9(6) . . ?
F7' C33 F7 46.7(5) . . ?
F9 C33 F7 105.9(6) . . ?
F8 C33 F7 104.7(6) . . ?
F9' C33 F7 66.0(5) . . ?
F8' C33 F7 137.7(10) . . ?
F7' C33 C34 114.3(8) . . ?
F9 C33 C34 112.7(8) . . ?
F8 C33 C34 114.2(7) . . ?
F9' C33 C34 115.0(7) . . ?
F8' C33 C34 109.3(8) . . ?
F7 C33 C34 111.8(8) . . ?
O6 C34 C35 124.4(7) . . ?
O6 C34 C33 119.8(7) . . ?
C35 C34 C33 115.5(7) . . ?
C36 C35 C34 121.3(8) . . ?
C36 C35 H35 119.4 . . ?
C34 C35 H35 119.4 . . ?
O5 C36 C35 128.8(7) . . ?
O5 C36 C37 113.1(7) . . ?
C35 C36 C37 118.1(7) . . ?
F11 C37 F12 109.6(7) . . ?
F11 C37 F10 104.9(7) . . ?
F12 C37 F10 107.9(8) . . ?
F11 C37 C36 111.4(7) . . ?
F12 C37 C36 110.8(7) . . ?
F10 C37 C36 112.1(7) . . ?
F15 C38 F14 106.5(9) . . ?
F15 C38 F13 108.7(8) . . ?
F14 C38 F13 106.7(8) . . ?
F15 C38 C39 113.3(7) . . ?
F14 C38 C39 108.1(7) . . ?
F13 C38 C39 113.2(8) . . ?
O3 C39 C40 127.4(8) . . ?
O3 C39 C38 116.0(8) . . ?
C40 C39 C38 116.4(7) . . ?
C41 C40 C39 119.8(8) . . ?
C41 C40 H40 120.1 . . ?
C39 C40 H40 120.1 . . ?
O4 C41 C40 127.7(8) . . ?
O4 C41 C42 116.6(8) . . ?
C40 C41 C42 115.7(8) . . ?
F16 C42 F18 109.5(8) . . ?
F16 C42 F17 104.8(9) . . ?
F18 C42 F17 109.0(9) . . ?
F16 C42 C41 115.4(9) . . ?
F18 C42 C41 108.3(7) . . ?
F17 C42 C41 109.7(8) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Er1 O1 2.292(5) . ?
Er1 O2 2.295(4) . ?
Er1 O4 2.315(5) . ?
Er1 O5 2.326(5) . ?
Er1 O6 2.334(5) . ?
Er1 O3 2.342(5) . ?
Er1 N2 2.446(5) . ?
Er1 N1 2.515(5) . ?
F1 C28 1.331(8) . ?
F2 C28 1.331(9) . ?
F3 C28 1.336(9) . ?
F4 C32 1.320(10) . ?
F5 C32 1.282(10) . ?
F6 C32 1.257(10) . ?
F7 C33 1.317(6) . ?
F8 C33 1.310(6) . ?
F9 C33 1.301(6) . ?
F7' C33 1.300(6) . ?
F8' C33 1.315(6) . ?
F9' C33 1.312(6) . ?
F10 C37 1.312(10) . ?
F11 C37 1.296(10) . ?
F12 C37 1.309(10) . ?
F13 C38 1.333(10) . ?
F14 C38 1.325(11) . ?
F15 C38 1.311(10) . ?
F16 C42 1.281(11) . ?
F17 C42 1.338(11) . ?
F18 C42 1.310(11) . ?
O1 C29 1.251(8) . ?
O2 C31 1.248(8) . ?
O3 C39 1.232(9) . ?
O4 C41 1.213(10) . ?
O5 C36 1.266(9) . ?
O6 C34 1.217(9) . ?
N1 C1 1.321(9) . ?
N1 C5 1.355(8) . ?
N2 C6 1.327(8) . ?
N2 C12 1.403(8) . ?
N3 C6 1.372(8) . ?
N3 C7 1.387(8) . ?
N3 C13 1.475(8) . ?
C1 C2 1.399(9) . ?
C1 H1 0.9500 . ?
C2 C3 1.345(11) . ?
C2 H2 0.9500 . ?
C3 C4 1.396(10) . ?
C3 H3 0.9500 . ?
C4 C5 1.394(9) . ?
C4 H4 0.9500 . ?
C5 C6 1.457(9) . ?
C7 C8 1.396(9) . ?
C7 C12 1.397(9) . ?
C8 C9 1.395(10) . ?
C8 H8 0.9500 . ?
C9 C10 1.403(10) . ?
C9 H9 0.9500 . ?
C10 C11 1.372(10) . ?
C10 H10 0.9500 . ?
C11 C12 1.398(9) . ?
C11 H11 0.9500 . ?
C13 C14 1.523(10) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15' 1.29(2) . ?
C14 C27 1.401(16) . ?
C14 C27' 1.491(18) . ?
C14 C15 1.539(17) . ?
C15 C20 1.38(2) . ?
C15 C16 1.43(2) . ?
C16 C17 1.38(2) . ?
C16 H16 0.9500 . ?
C17 C18 1.40(2) . ?
C17 H17 0.9500 . ?
C18 C19 1.35(2) . ?
C18 H18 0.9500 . ?
C19 C20 1.47(2) . ?
C19 H19 0.9500 . ?
C20 C21 1.393(19) . ?
C21 C22 1.348(19) . ?
C21 H21 0.9500 . ?
C22 C27 1.43(2) . ?
C22 C23 1.470(19) . ?
C23 C24 1.36(2) . ?
C23 H23 0.9500 . ?
C24 C25 1.36(2) . ?
C24 H24 0.9500 . ?
C25 C26 1.39(2) . ?
C25 H25 0.9500 . ?
C26 C27 1.401(19) . ?
C26 H26 0.9500 . ?
C15' C20' 1.47(3) . ?
C15' C16' 1.47(2) . ?
C16' C17' 1.31(3) . ?
C16' H16' 0.9500 . ?
C17' C18' 1.39(3) . ?
C17' H17' 0.9500 . ?
C18' C19' 1.38(2) . ?
C18' H18' 0.9500 . ?
C19' C20' 1.45(2) . ?
C19' H19' 0.9500 . ?
C20' C21' 1.35(2) . ?
C21' C22' 1.39(2) . ?
C21' H21' 0.9500 . ?
C22' C27' 1.46(3) . ?
C22' C23' 1.47(2) . ?
C23' C24' 1.35(3) . ?
C23' H23' 0.9500 . ?
C24' C25' 1.47(3) . ?
C24' H24' 0.9500 . ?
C25' C26' 1.37(2) . ?
C25' H25' 0.9500 . ?
C26' C27' 1.40(2) . ?
C26' H26' 0.9500 . ?
C28 C29 1.538(10) . ?
C29 C30 1.375(10) . ?
C30 C31 1.405(10) . ?
C30 H30 0.9500 . ?
C31 C32 1.530(10) . ?
C33 C34 1.502(11) . ?
C34 C35 1.415(11) . ?
C35 C36 1.387(11) . ?
C35 H35 0.9500 . ?
C36 C37 1.546(11) . ?
C38 C39 1.505(12) . ?
C39 C40 1.431(12) . ?
C40 C41 1.372(12) . ?
C40 H40 0.9500 . ?
C41 C42 1.536(12) . ?
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 Er1 O1 C29 -12.0(6) . . . . ?
O4 Er1 O1 C29 -95.9(7) . . . . ?
O5 Er1 O1 C29 158.5(6) . . . . ?
O6 Er1 O1 C29 -41.2(8) . . . . ?
O3 Er1 O1 C29 -168.0(7) . . . . ?
N2 Er1 O1 C29 55.7(7) . . . . ?
N1 Er1 O1 C29 111.7(7) . . . . ?
O1 Er1 O2 C31 8.4(6) . . . . ?
O4 Er1 O2 C31 99.7(7) . . . . ?
O5 Er1 O2 C31 -161.8(6) . . . . ?
O6 Er1 O2 C31 171.0(7) . . . . ?
O3 Er1 O2 C31 47.9(7) . . . . ?
N2 Er1 O2 C31 -107.4(7) . . . . ?
N1 Er1 O2 C31 -52.4(7) . . . . ?
O1 Er1 O3 C39 126.2(7) . . . . ?
O2 Er1 O3 C39 87.7(7) . . . . ?
O4 Er1 O3 C39 32.5(6) . . . . ?
O5 Er1 O3 C39 -74.5(7) . . . . ?
O6 Er1 O3 C39 -19.8(7) . . . . ?
N2 Er1 O3 C39 -129.4(6) . . . . ?
N1 Er1 O3 C39 -159.0(7) . . . . ?
O1 Er1 O4 C41 -109.5(8) . . . . ?
O2 Er1 O4 C41 177.8(8) . . . . ?
O5 Er1 O4 C41 34.0(8) . . . . ?
O6 Er1 O4 C41 101.4(8) . . . . ?
O3 Er1 O4 C41 -33.1(7) . . . . ?
N2 Er1 O4 C41 124.8(7) . . . . ?
N1 Er1 O4 C41 -54.3(9) . . . . ?
O1 Er1 O5 C36 150.6(6) . . . . ?
O2 Er1 O5 C36 -45.0(8) . . . . ?
O4 Er1 O5 C36 48.4(7) . . . . ?
O6 Er1 O5 C36 -17.4(7) . . . . ?
O3 Er1 O5 C36 116.1(7) . . . . ?
N2 Er1 O5 C36 -97.7(7) . . . . ?
N1 Er1 O5 C36 -164.7(7) . . . . ?
O1 Er1 O6 C34 -146.4(7) . . . . ?
O2 Er1 O6 C34 -175.2(8) . . . . ?
O4 Er1 O6 C34 -86.3(8) . . . . ?
O5 Er1 O6 C34 21.1(8) . . . . ?
O3 Er1 O6 C34 -33.1(8) . . . . ?
N2 Er1 O6 C34 106.6(8) . . . . ?
N1 Er1 O6 C34 74.2(8) . . . . ?
O1 Er1 N1 C1 62.4(5) . . . . ?
O2 Er1 N1 C1 123.3(5) . . . . ?
O4 Er1 N1 C1 3.0(7) . . . . ?
O5 Er1 N1 C1 -90.9(6) . . . . ?
O6 Er1 N1 C1 -141.5(5) . . . . ?
O3 Er1 N1 C1 -17.7(5) . . . . ?
N2 Er1 N1 C1 -176.4(6) . . . . ?
O1 Er1 N1 C5 -134.3(5) . . . . ?
O2 Er1 N1 C5 -73.4(5) . . . . ?
O4 Er1 N1 C5 166.3(4) . . . . ?
O5 Er1 N1 C5 72.4(5) . . . . ?
O6 Er1 N1 C5 21.8(6) . . . . ?
O3 Er1 N1 C5 145.5(5) . . . . ?
N2 Er1 N1 C5 -13.1(4) . . . . ?
O1 Er1 N2 C6 59.8(5) . . . . ?
O2 Er1 N2 C6 125.5(5) . . . . ?
O4 Er1 N2 C6 -179.4(4) . . . . ?
O5 Er1 N2 C6 -83.4(5) . . . . ?
O6 Er1 N2 C6 -157.1(5) . . . . ?
O3 Er1 N2 C6 -31.7(6) . . . . ?
N1 Er1 N2 C6 0.0(4) . . . . ?
O1 Er1 N2 C12 -104.5(6) . . . . ?
O2 Er1 N2 C12 -38.8(5) . . . . ?
O4 Er1 N2 C12 16.2(7) . . . . ?
O5 Er1 N2 C12 112.3(6) . . . . ?
O6 Er1 N2 C12 38.6(5) . . . . ?
O3 Er1 N2 C12 164.0(5) . . . . ?
N1 Er1 N2 C12 -164.3(6) . . . . ?
C5 N1 C1 C2 -1.6(11) . . . . ?
Er1 N1 C1 C2 161.7(6) . . . . ?
N1 C1 C2 C3 -3.9(12) . . . . ?
C1 C2 C3 C4 4.0(11) . . . . ?
C2 C3 C4 C5 1.1(11) . . . . ?
C1 N1 C5 C4 7.0(10) . . . . ?
Er1 N1 C5 C4 -157.0(5) . . . . ?
C1 N1 C5 C6 -172.6(6) . . . . ?
Er1 N1 C5 C6 23.3(7) . . . . ?
C3 C4 C5 N1 -6.8(10) . . . . ?
C3 C4 C5 C6 172.8(6) . . . . ?
C12 N2 C6 N3 0.8(7) . . . . ?
Er1 N2 C6 N3 -167.7(4) . . . . ?
C12 N2 C6 C5 -179.0(6) . . . . ?
Er1 N2 C6 C5 12.5(8) . . . . ?
C7 N3 C6 N2 -1.1(7) . . . . ?
C13 N3 C6 N2 163.8(6) . . . . ?
C7 N3 C6 C5 178.6(6) . . . . ?
C13 N3 C6 C5 -16.4(11) . . . . ?
N1 C5 C6 N2 -24.1(9) . . . . ?
C4 C5 C6 N2 156.2(7) . . . . ?
N1 C5 C6 N3 156.1(6) . . . . ?
C4 C5 C6 N3 -23.5(11) . . . . ?
C6 N3 C7 C8 -179.3(7) . . . . ?
C13 N3 C7 C8 14.3(11) . . . . ?
C6 N3 C7 C12 0.9(7) . . . . ?
C13 N3 C7 C12 -165.5(6) . . . . ?
N3 C7 C8 C9 -179.5(7) . . . . ?
C12 C7 C8 C9 0.3(10) . . . . ?
C7 C8 C9 C10 0.9(11) . . . . ?
C8 C9 C10 C11 -1.1(12) . . . . ?
C9 C10 C11 C12 0.0(11) . . . . ?
N3 C7 C12 C11 178.5(6) . . . . ?
C8 C7 C12 C11 -1.3(10) . . . . ?
N3 C7 C12 N2 -0.5(7) . . . . ?
C8 C7 C12 N2 179.7(6) . . . . ?
C10 C11 C12 C7 1.1(10) . . . . ?
C10 C11 C12 N2 179.8(6) . . . . ?
C6 N2 C12 C7 -0.2(7) . . . . ?
Er1 N2 C12 C7 165.5(4) . . . . ?
C6 N2 C12 C11 -179.1(7) . . . . ?
Er1 N2 C12 C11 -13.4(11) . . . . ?
C6 N3 C13 C14 -33.5(9) . . . . ?
C7 N3 C13 C14 129.5(6) . . . . ?
N3 C13 C14 C15' -49.6(15) . . . . ?
N3 C13 C14 C27 125.6(10) . . . . ?
N3 C13 C14 C27' 125.8(9) . . . . ?
N3 C13 C14 C15 -54.0(11) . . . . ?
C15' C14 C15 C20 18(9) . . . . ?
C27 C14 C15 C20 -5.7(19) . . . . ?
C27' C14 C15 C20 -6(2) . . . . ?
C13 C14 C15 C20 173.9(12) . . . . ?
C15' C14 C15 C16 -164(11) . . . . ?
C27 C14 C15 C16 172.2(15) . . . . ?
C27' C14 C15 C16 172.1(16) . . . . ?
C13 C14 C15 C16 -8(2) . . . . ?
C20 C15 C16 C17 -3(3) . . . . ?
C14 C15 C16 C17 178.7(14) . . . . ?
C15 C16 C17 C18 1(3) . . . . ?
C16 C17 C18 C19 0(2) . . . . ?
C17 C18 C19 C20 2(2) . . . . ?
C16 C15 C20 C21 -177.0(16) . . . . ?
C14 C15 C20 C21 1(2) . . . . ?
C16 C15 C20 C19 5(2) . . . . ?
C14 C15 C20 C19 -176.9(12) . . . . ?
C18 C19 C20 C15 -4(2) . . . . ?
C18 C19 C20 C21 177.7(14) . . . . ?
C15 C20 C21 C22 4(2) . . . . ?
C19 C20 C21 C22 -178.4(13) . . . . ?
C20 C21 C22 C27 -4(2) . . . . ?
C20 C21 C22 C23 177.8(14) . . . . ?
C21 C22 C23 C24 176.6(14) . . . . ?
C27 C22 C23 C24 -2(2) . . . . ?
C22 C23 C24 C25 4(2) . . . . ?
C23 C24 C25 C26 -2(2) . . . . ?
C24 C25 C26 C27 -3(2) . . . . ?
C25 C26 C27 C14 -174.0(13) . . . . ?
C25 C26 C27 C22 6(2) . . . . ?
C15' C14 C27 C26 -178.0(15) . . . . ?
C27' C14 C27 C26 6(3) . . . . ?
C13 C14 C27 C26 6.1(19) . . . . ?
C15 C14 C27 C26 -174.3(13) . . . . ?
C15' C14 C27 C22 2.4(19) . . . . ?
C27' C14 C27 C22 -174(5) . . . . ?
C13 C14 C27 C22 -173.5(10) . . . . ?
C15 C14 C27 C22 6.1(18) . . . . ?
C21 C22 C27 C26 178.6(14) . . . . ?
C23 C22 C27 C26 -3(2) . . . . ?
C21 C22 C27 C14 -2(2) . . . . ?
C23 C22 C27 C14 177.0(12) . . . . ?
C27 C14 C15' C20' -3(2) . . . . ?
C27' C14 C15' C20' -2(3) . . . . ?
C13 C14 C15' C20' 172.7(13) . . . . ?
C15 C14 C15' C20' -161(11) . . . . ?
C27 C14 C15' C16' 174.4(19) . . . . ?
C27' C14 C15' C16' 175.8(17) . . . . ?
C13 C14 C15' C16' -9(3) . . . . ?
C15 C14 C15' C16' 17(8) . . . . ?
C14 C15' C16' C17' -177.1(19) . . . . ?
C20' C15' C16' C17' 1(3) . . . . ?
C15' C16' C17' C18' -1(3) . . . . ?
C16' C17' C18' C19' 0(3) . . . . ?
C17' C18' C19' C20' 2(3) . . . . ?
C18' C19' C20' C21' 176.0(17) . . . . ?
C18' C19' C20' C15' -2(3) . . . . ?
C14 C15' C20' C21' 1(3) . . . . ?
C16' C15' C20' C21' -177.5(18) . . . . ?
C14 C15' C20' C19' 178.5(16) . . . . ?
C16' C15' C20' C19' 0(3) . . . . ?
C19' C20' C21' C22' -175.8(16) . . . . ?
C15' C20' C21' C22' 2(3) . . . . ?
C20' C21' C22' C27' -3(3) . . . . ?
C20' C21' C22' C23' -175.5(16) . . . . ?
C21' C22' C23' C24' 177.9(16) . . . . ?
C27' C22' C23' C24' 5(3) . . . . ?
C22' C23' C24' C25' -1(3) . . . . ?
C23' C24' C25' C26' -3(3) . . . . ?
C24' C25' C26' C27' 3(3) . . . . ?
C25' C26' C27' C22' 1(3) . . . . ?
C25' C26' C27' C14 -177.8(17) . . . . ?
C21' C22' C27' C26' -177.7(17) . . . . ?
C23' C22' C27' C26' -5(2) . . . . ?
C21' C22' C27' C14 2(2) . . . . ?
C23' C22' C27' C14 173.9(14) . . . . ?
C15' C14 C27' C26' -179.8(19) . . . . ?
C27 C14 C27' C26' -176(5) . . . . ?
C13 C14 C27' C26' 5(2) . . . . ?
C15 C14 C27' C26' -175.4(17) . . . . ?
C15' C14 C27' C22' 1(2) . . . . ?
C27 C14 C27' C22' 5(3) . . . . ?
C13 C14 C27' C22' -174.4(11) . . . . ?
C15 C14 C27' C22' 5(2) . . . . ?
Er1 O1 C29 C30 12.0(12) . . . . ?
Er1 O1 C29 C28 -169.6(4) . . . . ?
F1 C28 C29 O1 172.2(6) . . . . ?
F2 C28 C29 O1 -67.2(8) . . . . ?
F3 C28 C29 O1 52.3(9) . . . . ?
F1 C28 C29 C30 -9.2(10) . . . . ?
F2 C28 C29 C30 111.4(8) . . . . ?
F3 C28 C29 C30 -129.1(7) . . . . ?
O1 C29 C30 C31 -1.8(12) . . . . ?
C28 C29 C30 C31 179.8(7) . . . . ?
Er1 O2 C31 C30 -4.5(12) . . . . ?
Er1 O2 C31 C32 174.9(5) . . . . ?
C29 C30 C31 O2 -1.8(12) . . . . ?
C29 C30 C31 C32 178.8(7) . . . . ?
O2 C31 C32 F6 -110.1(9) . . . . ?
C30 C31 C32 F6 69.3(11) . . . . ?
O2 C31 C32 F5 15.8(11) . . . . ?
C30 C31 C32 F5 -164.8(9) . . . . ?
O2 C31 C32 F4 132.2(8) . . . . ?
C30 C31 C32 F4 -48.4(10) . . . . ?
Er1 O6 C34 C35 -20.1(14) . . . . ?
Er1 O6 C34 C33 166.5(4) . . . . ?
F7' C33 C34 O6 82.8(9) . . . . ?
F9 C33 C34 O6 -107.2(8) . . . . ?
F8 C33 C34 O6 15.1(10) . . . . ?
F9' C33 C34 O6 -153.5(8) . . . . ?
F8' C33 C34 O6 -35.9(10) . . . . ?
F7 C33 C34 O6 133.7(8) . . . . ?
F7' C33 C34 C35 -91.2(9) . . . . ?
F9 C33 C34 C35 78.9(9) . . . . ?
F8 C33 C34 C35 -158.8(7) . . . . ?
F9' C33 C34 C35 32.5(10) . . . . ?
F8' C33 C34 C35 150.2(8) . . . . ?
F7 C33 C34 C35 -40.3(9) . . . . ?
O6 C34 C35 C36 4.9(14) . . . . ?
C33 C34 C35 C36 178.6(8) . . . . ?
Er1 O5 C36 C35 15.0(14) . . . . ?
Er1 O5 C36 C37 -168.2(5) . . . . ?
C34 C35 C36 O5 -3.2(15) . . . . ?
C34 C35 C36 C37 -179.8(8) . . . . ?
O5 C36 C37 F11 65.4(10) . . . . ?
C35 C36 C37 F11 -117.4(9) . . . . ?
O5 C36 C37 F12 -56.8(10) . . . . ?
C35 C36 C37 F12 120.3(9) . . . . ?
O5 C36 C37 F10 -177.4(8) . . . . ?
C35 C36 C37 F10 -0.3(12) . . . . ?
Er1 O3 C39 C40 -22.9(13) . . . . ?
Er1 O3 C39 C38 161.4(5) . . . . ?
F15 C38 C39 O3 -30.2(12) . . . . ?
F14 C38 C39 O3 87.6(9) . . . . ?
F13 C38 C39 O3 -154.5(8) . . . . ?
F15 C38 C39 C40 153.7(8) . . . . ?
F14 C38 C39 C40 -88.6(9) . . . . ?
F13 C38 C39 C40 29.4(12) . . . . ?
O3 C39 C40 C41 -6.8(15) . . . . ?
C38 C39 C40 C41 168.9(8) . . . . ?
Er1 O4 C41 C40 22.1(14) . . . . ?
Er1 O4 C41 C42 -159.9(5) . . . . ?
C39 C40 C41 O4 7.9(15) . . . . ?
C39 C40 C41 C42 -170.2(8) . . . . ?
O4 C41 C42 F16 166.8(9) . . . . ?
C40 C41 C42 F16 -14.9(13) . . . . ?
O4 C41 C42 F18 -70.0(11) . . . . ?
C40 C41 C42 F18 108.2(10) . . . . ?
O4 C41 C42 F17 48.8(12) . . . . ?
C40 C41 C42 F17 -132.9(10) . . . . ?
