#------------------------------------------------------------------------------
#$Date: 2016-03-23 23:42:23 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179512 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/09/4340927.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_4340927
loop_
_publ_author_name
'Lannes, Anthony'
'Intissar, Mourad'
'Suffren, Yan'
'Reber, Christian'
'Luneau, Dominique'
_publ_section_title
;
 Terbium(III) and yttrium(III) complexes with pyridine-substituted
 nitronyl nitroxide radical and different β-diketonate ligands. Crystal
 structures and magnetic and luminescence properties.
;
_journal_issue                   18
_journal_name_full               'Inorganic chemistry'
_journal_page_first              9548
_journal_page_last               9560
_journal_paper_doi               10.1021/ic500779y
_journal_volume                  53
_journal_year                    2014
_chemical_compound_source        'Synthesized by the authors. See text'
_chemical_formula_moiety         '2(C27 H19 F18 N3 O8 Y), C7 H16'
_chemical_formula_sum            'C61 H54 F36 N6 O16 Y2'
_chemical_formula_weight         1988.92
_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                102.465(4)
_cell_angle_beta                 102.943(4)
_cell_angle_gamma                92.014(5)
_cell_formula_units_Z            2
_cell_length_a                   14.4468(13)
_cell_length_b                   15.0836(13)
_cell_length_c                   18.8539(17)
_cell_measurement_reflns_used    24026
_cell_measurement_temperature    100
_cell_measurement_theta_max      70.03
_cell_measurement_theta_min      2.47
_cell_volume                     3894.6(6)
_computing_cell_refinement       'SAINT V7.68A(Bruker AXS, 2009)'
_computing_data_collection       'APEX2  (Bruker AXS, 2009)'
_computing_data_reduction        'SAINT V7.68A(Bruker AXS, 2009)'
_computing_molecular_graphics    'SHELXTL v6.12 (Bruker AXS, 2001)'
_computing_publication_material  'UdMX (Maris, 2004)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.956
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_device_type  'Bruker APEX II'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  'Quazar MX'
_diffrn_radiation_source         'Incoatec I\muS Microsource '
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.065
_diffrn_reflns_av_sigmaI/netI    0.0376
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            102315
_diffrn_reflns_theta_full        71.67
_diffrn_reflns_theta_max         71.67
_diffrn_reflns_theta_min         2.47
_exptl_absorpt_coefficient_mu    3.387
_exptl_absorpt_correction_T_max  0.7626
_exptl_absorpt_correction_T_min  0.6231
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs (Sheldrick, 1996)'
_exptl_crystal_colour            'Dark Red'
_exptl_crystal_density_diffrn    1.696
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Chunk
_exptl_crystal_F_000             1984
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_refine_diff_density_max         2.182
_refine_diff_density_min         -1.082
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1135
_refine_ls_number_reflns         14567
_refine_ls_number_restraints     3268
_refine_ls_restrained_S_all      1.279
_refine_ls_R_factor_all          0.0901
_refine_ls_R_factor_gt           0.0788
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1165P)²+13.6515P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2118
_refine_ls_wR_factor_ref         0.2194
_reflns_number_gt                11754
_reflns_number_total             14567
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ic500779y_si_003.cif
_cod_data_source_block           rebe28
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/home/saulius/struct/COD-crude-data--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 4340923--4340927.cif.
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4340927
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
Y1 Y 0.02419(4) 0.75533(4) 0.18095(3) 0.04072(19) Uani 1 1 d . . .
O11 O 0.1295(3) 0.7452(4) 0.1079(3) 0.0460(12) Uani 1 1 d . . .
O12 O 0.4364(4) 0.6963(4) 0.2204(4) 0.0614(15) Uani 1 1 d . . .
O13 O 0.1567(4) 0.8302(4) 0.2715(3) 0.0526(13) Uani 1 1 d . . .
O14 O 0.0010(4) 0.7365(4) 0.2953(3) 0.0532(13) Uani 1 1 d . . .
O15 O -0.1229(3) 0.8098(3) 0.1886(3) 0.0458(11) Uani 1 1 d . . .
O16 O 0.0331(3) 0.9047(3) 0.1678(3) 0.0451(11) Uani 1 1 d . . .
O17 O -0.0606(4) 0.6154(3) 0.1335(3) 0.0442(11) Uani 1 1 d . . .
O18 O -0.0573(4) 0.7515(3) 0.0565(3) 0.0455(11) Uani 1 1 d . . .
N11 N 0.2216(4) 0.7496(4) 0.1304(4) 0.0467(14) Uani 1 1 d D . .
N12 N 0.3660(4) 0.7243(4) 0.1797(4) 0.0481(15) Uani 1 1 d D . .
N13 N 0.1423(4) 0.6348(4) 0.2129(3) 0.0443(14) Uani 1 1 d . . .
C11 C 0.2714(5) 0.7017(5) 0.1740(4) 0.0418(15) Uani 1 1 d . . .
C12 C 0.2343(5) 0.6331(5) 0.2076(4) 0.0418(15) Uani 1 1 d . . .
C13 C 0.2922(5) 0.5676(5) 0.2318(4) 0.0468(17) Uani 1 1 d . . .
H13 H 0.3564 0.5677 0.2272 0.056 Uiso 1 1 calc R . .
C14 C 0.2558(5) 0.5036(5) 0.2619(5) 0.0500(18) Uani 1 1 d . . .
H14 H 0.2942 0.4587 0.2784 0.060 Uiso 1 1 calc R . .
C15 C 0.1622(5) 0.5052(5) 0.2681(5) 0.0508(18) Uani 1 1 d . . .
H15 H 0.1348 0.4619 0.2890 0.061 Uiso 1 1 calc R . .
C16 C 0.1095(5) 0.5721(5) 0.2427(4) 0.0474(17) Uani 1 1 d . . .
H16 H 0.0452 0.5728 0.2469 0.057 Uiso 1 1 calc R . .
C17 C 0.2811(5) 0.8180(5) 0.1093(5) 0.0525(19) Uani 1 1 d D . .
C18 C 0.3789(5) 0.7806(5) 0.1262(5) 0.055(2) Uani 1 1 d D . .
C19 C 0.2745(6) 0.9109(6) 0.1610(6) 0.065(2) Uani 1 1 d D . .
H19A H 0.3068 0.9594 0.1458 0.098 Uiso 1 1 calc R . .
H19B H 0.3051 0.9102 0.2128 0.098 Uiso 1 1 calc R . .
H19C H 0.2073 0.9221 0.1572 0.098 Uiso 1 1 calc R . .
C110 C 0.2417(7) 0.8207(7) 0.0275(5) 0.068(2) Uani 1 1 d D . .
H11A H 0.2441 0.7608 -0.0047 0.102 Uiso 1 1 calc R . .
H11B H 0.2802 0.8666 0.0143 0.102 Uiso 1 1 calc R . .
H11C H 0.1755 0.8364 0.0204 0.102 Uiso 1 1 calc R . .
C111 C 0.4628(6) 0.8522(6) 0.1629(7) 0.074(3) Uani 1 1 d D . .
H11D H 0.4584 0.8806 0.2138 0.111 Uiso 1 1 calc R . .
H11E H 0.4612 0.8988 0.1337 0.111 Uiso 1 1 calc R . .
H11F H 0.5226 0.8231 0.1648 0.111 Uiso 1 1 calc R . .
C112 C 0.4034(8) 0.7148(6) 0.0597(6) 0.072(3) Uani 1 1 d D . .
H11G H 0.4569 0.6810 0.0782 0.108 Uiso 1 1 calc R . .
H11H H 0.4212 0.7496 0.0258 0.108 Uiso 1 1 calc R . .
H11I H 0.3478 0.6719 0.0329 0.108 Uiso 1 1 calc R . .
C113 C 0.2888(7) 0.8800(8) 0.3705(5) 0.077(3) Uani 1 1 d D . .
F11 F 0.3246(5) 0.8818(6) 0.4419(3) 0.112(3) Uani 1 1 d D . .
F12 F 0.2920(4) 0.9651(4) 0.3623(4) 0.092(2) Uani 1 1 d D . .
F13 F 0.3499(4) 0.8369(5) 0.3326(3) 0.0883(19) Uani 1 1 d D . .
C114 C 0.1900(6) 0.8319(7) 0.3392(5) 0.064(2) Uani 1 1 d . . .
C115 C 0.1434(8) 0.7967(8) 0.3864(5) 0.073(3) Uani 1 1 d . . .
H115 H 0.1753 0.8020 0.4372 0.088 Uiso 1 1 calc R . .
C116 C 0.0524(7) 0.7545(7) 0.3604(5) 0.064(2) Uani 1 1 d . A .
C117 C 0.0060(8) 0.7208(8) 0.4178(5) 0.093(4) Uani 1 1 d D . .
F14 F -0.0894(8) 0.7025(11) 0.3964(7) 0.0974(19) Uani 0.648(17) 1 d PD A 1
F15 F 0.0323(10) 0.6422(8) 0.4293(8) 0.0974(19) Uani 0.648(17) 1 d PD A 1
F16 F 0.0290(10) 0.7807(9) 0.4854(5) 0.0974(19) Uani 0.648(17) 1 d PD A 1
F34 F -0.0811(13) 0.7469(19) 0.4108(12) 0.0974(19) Uani 0.352(17) 1 d PD A 2
F35 F 0.0086(18) 0.6300(11) 0.3971(13) 0.0974(19) Uani 0.352(17) 1 d PD A 2
F36 F 0.0577(16) 0.7469(19) 0.4879(8) 0.0974(19) Uani 0.352(17) 1 d PD A 2
C118 C -0.2728(6) 0.8653(6) 0.1591(5) 0.057(2) Uani 1 1 d D . .
F17 F -0.3152(3) 0.9366(4) 0.1394(4) 0.0801(17) Uani 1 1 d D . .
F18 F -0.2893(3) 0.8624(4) 0.2254(3) 0.0684(14) Uani 1 1 d D . .
F19 F -0.3161(4) 0.7905(4) 0.1110(3) 0.0744(15) Uani 1 1 d D . .
C119 C -0.1657(5) 0.8723(5) 0.1626(4) 0.0464(17) Uani 1 1 d . . .
C120 C -0.1274(6) 0.9414(5) 0.1373(4) 0.0491(17) Uani 1 1 d . . .
H120 H -0.1682 0.9818 0.1162 0.059 Uiso 1 1 calc R . .
C121 C -0.0299(5) 0.9526(5) 0.1425(4) 0.0432(16) Uani 1 1 d . . .
C122 C 0.0092(5) 1.0352(5) 0.1201(4) 0.0485(17) Uani 1 1 d D . .
F110 F -0.0586(3) 1.0756(3) 0.0812(3) 0.0620(12) Uani 1 1 d D . .
F111 F 0.0712(4) 1.0125(4) 0.0790(3) 0.0709(15) Uani 1 1 d D . .
F112 F 0.0534(4) 1.0977(4) 0.1804(3) 0.0777(16) Uani 1 1 d D . .
C123 C -0.1314(6) 0.4714(5) 0.0652(4) 0.057(2) Uani 1 1 d D . .
F113 F -0.0740(11) 0.4396(9) 0.1188(8) 0.0697(14) Uani 0.408(12) 1 d PD B 1
F114 F -0.2177(10) 0.4734(10) 0.0858(9) 0.0697(14) Uani 0.408(12) 1 d PD B 1
F115 F -0.1422(13) 0.4162(12) 0.0002(8) 0.0697(14) Uani 0.408(12) 1 d PD B 1
F313 F -0.0520(7) 0.4280(6) 0.0862(7) 0.0697(14) Uani 0.592(12) 1 d PD B 2
F314 F -0.1890(8) 0.4570(7) 0.1059(6) 0.0697(14) Uani 0.592(12) 1 d PD B 2
F315 F -0.1729(8) 0.4237(8) -0.0043(6) 0.0697(14) Uani 0.592(12) 1 d PD B 2
C124 C -0.1021(5) 0.5698(5) 0.0690(4) 0.0462(17) Uani 1 1 d . B .
C125 C -0.1242(7) 0.6010(6) 0.0034(4) 0.0546(19) Uani 1 1 d . . .
H125 H -0.1554 0.5599 -0.0422 0.066 Uiso 1 1 calc R B .
C126 C -0.1013(6) 0.6912(5) 0.0034(4) 0.0482(17) Uani 1 1 d . B .
C127 C -0.1380(7) 0.7231(6) -0.0683(4) 0.067(3) Uani 1 1 d D . .
F116 F -0.2018(13) 0.7818(12) -0.0575(10) 0.0831(16) Uani 0.376(14) 1 d PD B 1
F117 F -0.0659(13) 0.7707(13) -0.0836(10) 0.0831(16) Uani 0.376(14) 1 d PD B 1
F118 F -0.1595(17) 0.6534(10) -0.1272(8) 0.0831(16) Uani 0.376(14) 1 d PD B 1
F316 F -0.0677(8) 0.7331(9) -0.1004(6) 0.0831(16) Uani 0.624(14) 1 d PD B 2
F317 F -0.1699(10) 0.8061(7) -0.0572(6) 0.0831(16) Uani 0.624(14) 1 d PD B 2
F318 F -0.2117(9) 0.6696(7) -0.1183(5) 0.0831(16) Uani 0.624(14) 1 d PD B 2
Y2 Y 0.54327(4) 0.36332(4) 0.28418(3) 0.04237(19) Uani 1 1 d . . .
O21 O 0.6592(4) 0.3068(4) 0.2282(3) 0.0588(14) Uani 1 1 d . . .
O22 O 0.9510(5) 0.4757(5) 0.3145(4) 0.0768(19) Uani 1 1 d . . .
O23 O 0.6652(4) 0.4160(5) 0.3915(3) 0.0595(15) Uani 1 1 d . . .
O24 O 0.4927(3) 0.4905(3) 0.3527(3) 0.0430(11) Uani 1 1 d . . .
O25 O 0.4832(4) 0.2301(4) 0.1882(3) 0.0542(13) Uani 1 1 d . . .
O26 O 0.4585(4) 0.4098(3) 0.1822(3) 0.0439(11) Uani 1 1 d . . .
O27 O 0.5708(4) 0.2399(4) 0.3386(3) 0.0564(14) Uani 1 1 d . . .
O28 O 0.3997(4) 0.3166(3) 0.3051(3) 0.0464(12) Uani 1 1 d . . .
N21 N 0.7492(5) 0.3320(5) 0.2549(4) 0.0530(16) Uani 1 1 d D C .
N22 N 0.8862(5) 0.4095(5) 0.2921(4) 0.0533(16) Uani 1 1 d D . .
N23 N 0.6491(4) 0.4972(4) 0.2651(3) 0.0431(13) Uani 1 1 d . . .
C21 C 0.7898(6) 0.4149(6) 0.2712(4) 0.0490(18) Uani 1 1 d . . .
C22 C 0.7431(5) 0.4987(5) 0.2649(4) 0.0462(17) Uani 1 1 d . . .
C23 C 0.7946(5) 0.5740(6) 0.2579(5) 0.0527(19) Uani 1 1 d . . .
H23 H 0.8605 0.5726 0.2587 0.063 Uiso 1 1 calc R . .
C24 C 0.7487(6) 0.6512(6) 0.2496(5) 0.0515(18) Uani 1 1 d . . .
H24 H 0.7819 0.7037 0.2438 0.062 Uiso 1 1 calc R . .
C25 C 0.6529(6) 0.6502(6) 0.2499(5) 0.0529(19) Uani 1 1 d . . .
H25 H 0.6193 0.7025 0.2455 0.063 Uiso 1 1 calc R . .
C26 C 0.6076(5) 0.5726(5) 0.2568(4) 0.0476(17) Uani 1 1 d . . .
H26 H 0.5415 0.5726 0.2556 0.057 Uiso 1 1 calc R . .
C27 C 0.8188(7) 0.2618(6) 0.2651(6) 0.091(4) Uani 1 1 d D . .
C28 C 0.9108(6) 0.3144(6) 0.2882(5) 0.069(3) Uani 1 1 d D C .
C29 C 0.7896(12) 0.1674(9) 0.2144(9) 0.0673(17) Uani 0.560(7) 1 d PD C 1
H29A H 0.7232 0.1493 0.2127 0.101 Uiso 0.560(7) 1 calc PR C 1
H29B H 0.8309 0.1237 0.2338 0.101 Uiso 0.560(7) 1 calc PR C 1
H29C H 0.7959 0.1684 0.1638 0.101 Uiso 0.560(7) 1 calc PR C 1
C210 C 0.8058(12) 0.2415(12) 0.3468(9) 0.0673(17) Uani 0.560(7) 1 d PD C 1
H21A H 0.7455 0.2046 0.3385 0.101 Uiso 0.560(7) 1 calc PR C 1
H21B H 0.8056 0.2994 0.3822 0.101 Uiso 0.560(7) 1 calc PR C 1
H21C H 0.8589 0.2084 0.3671 0.101 Uiso 0.560(7) 1 calc PR C 1
C211 C 0.9987(11) 0.3002(12) 0.3442(9) 0.0673(17) Uani 0.560(7) 1 d PD C 1
H21D H 1.0504 0.3458 0.3475 0.101 Uiso 0.560(7) 1 calc PR C 1
H21E H 1.0183 0.2390 0.3280 0.101 Uiso 0.560(7) 1 calc PR C 1
H21F H 0.9844 0.3066 0.3934 0.101 Uiso 0.560(7) 1 calc PR C 1
C212 C 0.9436(12) 0.2953(12) 0.2097(8) 0.0673(17) Uani 0.560(7) 1 d PD C 1
H21G H 1.0055 0.3292 0.2168 0.101 Uiso 0.560(7) 1 calc PR C 1
H21H H 0.8961 0.3154 0.1718 0.101 Uiso 0.560(7) 1 calc PR C 1
H21I H 0.9492 0.2300 0.1929 0.101 Uiso 0.560(7) 1 calc PR C 1
C49 C 0.8255(16) 0.2402(15) 0.1756(10) 0.0673(17) Uani 0.440(7) 1 d PD C 2
H49A H 0.7694 0.2005 0.1445 0.101 Uiso 0.440(7) 1 calc PR C 2
H49B H 0.8833 0.2098 0.1706 0.101 Uiso 0.440(7) 1 calc PR C 2
H49C H 0.8277 0.2975 0.1594 0.101 Uiso 0.440(7) 1 calc PR C 2
C410 C 0.7698(14) 0.1750(12) 0.2697(13) 0.0673(17) Uani 0.440(7) 1 d PD C 2
H41A H 0.7020 0.1715 0.2449 0.101 Uiso 0.440(7) 1 calc PR C 2
H41B H 0.7764 0.1735 0.3223 0.101 Uiso 0.440(7) 1 calc PR C 2
H41C H 0.7989 0.1231 0.2450 0.101 Uiso 0.440(7) 1 calc PR C 2
C411 C 1.0085(12) 0.2986(15) 0.2774(13) 0.0673(17) Uani 0.440(7) 1 d PD C 2
H41D H 1.0504 0.3549 0.2994 0.101 Uiso 0.440(7) 1 calc PR C 2
H41E H 1.0059 0.2802 0.2238 0.101 Uiso 0.440(7) 1 calc PR C 2
H41F H 1.0333 0.2504 0.3018 0.101 Uiso 0.440(7) 1 calc PR C 2
C412 C 0.9181(15) 0.3202(15) 0.3765(9) 0.0673(17) Uani 0.440(7) 1 d PD C 2
H41G H 0.9777 0.3554 0.4063 0.101 Uiso 0.440(7) 1 calc PR C 2
H41H H 0.9172 0.2586 0.3854 0.101 Uiso 0.440(7) 1 calc PR C 2
H41I H 0.8639 0.3502 0.3911 0.101 Uiso 0.440(7) 1 calc PR C 2
C213 C 0.7792(7) 0.4905(9) 0.4952(5) 0.109(5) Uani 1 1 d D . .
F21 F 0.8149(14) 0.4245(15) 0.5238(14) 0.107(2) Uani 0.37(2) 1 d PD D 1
F22 F 0.7711(15) 0.5560(16) 0.5559(10) 0.107(2) Uani 0.37(2) 1 d PD D 1
F23 F 0.8327(13) 0.531(2) 0.4602(11) 0.107(2) Uani 0.37(2) 1 d PD D 1
F41 F 0.7881(9) 0.4079(10) 0.5173(8) 0.107(2) Uani 0.63(2) 1 d PD D 2
F42 F 0.8508(7) 0.4887(14) 0.4592(6) 0.107(2) Uani 0.63(2) 1 d PD D 2
F43 F 0.8017(9) 0.5481(10) 0.5582(6) 0.107(2) Uani 0.63(2) 1 d PD D 2
C214 C 0.6796(6) 0.4823(8) 0.4436(5) 0.065(2) Uani 1 1 d . D .
C215 C 0.6176(7) 0.5503(7) 0.4602(5) 0.067(2) Uani 1 1 d . . .
H215 H 0.6373 0.5983 0.5037 0.080 Uiso 1 1 calc R D .
C216 C 0.5280(5) 0.5472(5) 0.4131(4) 0.0453(16) Uani 1 1 d . D .
C217 C 0.4629(6) 0.6219(5) 0.4337(4) 0.058(2) Uani 1 1 d D . .
F24 F 0.4585(6) 0.6792(4) 0.3886(3) 0.090(2) Uani 1 1 d D D .
F25 F 0.3746(4) 0.5871(4) 0.4244(3) 0.0737(15) Uani 1 1 d D D .
F26 F 0.4920(5) 0.6695(4) 0.5040(3) 0.0793(16) Uani 1 1 d D D .
C218 C 0.4522(8) 0.1200(6) 0.0768(5) 0.074(3) Uani 1 1 d D . .
F27 F 0.5271(15) 0.0788(12) 0.1104(10) 0.106(2) Uani 0.361(10) 1 d PD E 1
F28 F 0.4546(19) 0.1033(16) 0.0055(8) 0.106(2) Uani 0.361(10) 1 d PD E 1
F29 F 0.3768(14) 0.0689(11) 0.0790(13) 0.106(2) Uani 0.361(10) 1 d PD E 1
F47 F 0.4986(10) 0.1106(9) 0.0236(7) 0.106(2) Uani 0.639(10) 1 d PD E 2
F48 F 0.4674(12) 0.0597(6) 0.1176(6) 0.106(2) Uani 0.639(10) 1 d PD E 2
F49 F 0.3598(9) 0.0915(7) 0.0361(7) 0.106(2) Uani 0.639(10) 1 d PD E 2
C219 C 0.4579(6) 0.2174(5) 0.1193(5) 0.0527(19) Uani 1 1 d . E .
C220 C 0.4348(6) 0.2838(5) 0.0783(4) 0.0498(18) Uani 1 1 d . . .
H220 H 0.4181 0.2663 0.0253 0.060 Uiso 1 1 calc R E .
C221 C 0.4356(5) 0.3745(5) 0.1133(4) 0.0434(16) Uani 1 1 d . E .
C222 C 0.4119(6) 0.4434(5) 0.0649(4) 0.056(2) Uani 1 1 d D . .
F210 F 0.3829(4) 0.4055(3) -0.0081(3) 0.0693(14) Uani 1 1 d D E .
F211 F 0.3436(4) 0.4939(4) 0.0839(3) 0.0710(14) Uani 1 1 d D E .
F212 F 0.4874(4) 0.5014(4) 0.0744(3) 0.0721(15) Uani 1 1 d D E .
C223 C 0.5697(8) 0.0911(7) 0.3564(6) 0.093(4) Uani 1 1 d D . .
F213 F 0.6578(10) 0.1264(10) 0.4046(8) 0.0970(18) Uani 0.531(17) 1 d PD F 1
F214 F 0.5890(14) 0.0514(12) 0.2913(7) 0.0970(18) Uani 0.531(17) 1 d PD F 1
F215 F 0.5328(11) 0.0486(11) 0.3976(10) 0.0970(18) Uani 0.531(17) 1 d PD F 1
F413 F 0.6399(12) 0.1055(12) 0.4131(9) 0.0970(18) Uani 0.469(17) 1 d PD F 2
F414 F 0.6080(15) 0.0459(14) 0.3023(9) 0.0970(18) Uani 0.469(17) 1 d PD F 2
F415 F 0.5065(10) 0.0190(10) 0.3542(12) 0.0970(18) Uani 0.469(17) 1 d PD F 2
C224 C 0.5175(7) 0.1746(6) 0.3403(5) 0.060(2) Uani 1 1 d . F .
C225 C 0.4195(7) 0.1680(6) 0.3290(5) 0.054(2) Uani 1 1 d . . .
H225 H 0.3869 0.1135 0.3318 0.065 Uiso 1 1 calc R F .
C226 C 0.3676(6) 0.2419(5) 0.3135(4) 0.0489(17) Uani 1 1 d . F .
C227 C 0.2612(6) 0.2334(5) 0.3089(5) 0.064(2) Uani 1 1 d D . .
F216 F 0.2125(11) 0.2549(11) 0.2469(8) 0.0856(18) Uani 0.496(12) 1 d PD F 1
F217 F 0.2166(10) 0.1591(9) 0.3173(10) 0.0856(18) Uani 0.496(12) 1 d PD F 1
F218 F 0.2398(9) 0.2997(9) 0.3630(7) 0.0856(18) Uani 0.496(12) 1 d PD F 1
F416 F 0.2113(11) 0.2860(10) 0.2732(9) 0.0856(18) Uani 0.504(12) 1 d PD F 2
F417 F 0.2305(10) 0.1461(8) 0.2882(9) 0.0856(18) Uani 0.504(12) 1 d PD F 2
F418 F 0.2482(9) 0.2566(10) 0.3797(7) 0.0856(18) Uani 0.504(12) 1 d PD F 2
C31 C 0.3826(18) 0.142(2) 0.5350(18) 0.113(10) Uani 0.576(19) 1 d PDU G 1
H31A H 0.4323 0.1711 0.5795 0.170 Uiso 0.576(19) 1 calc PR G 1
H31B H 0.3898 0.1681 0.4929 0.170 Uiso 0.576(19) 1 calc PR G 1
H31C H 0.3885 0.0764 0.5226 0.170 Uiso 0.576(19) 1 calc PR G 1
C32 C 0.2850(15) 0.1592(15) 0.5504(15) 0.097(7) Uani 0.576(19) 1 d PDU G 1
H32A H 0.2903 0.2166 0.5889 0.116 Uiso 0.576(19) 1 calc PR G 1
H32B H 0.2406 0.1665 0.5041 0.116 Uiso 0.576(19) 1 calc PR G 1
C33 C 0.2454(17) 0.0818(19) 0.5770(19) 0.085(8) Uani 0.576(19) 1 d PDU G 1
H33A H 0.2426 0.0247 0.5388 0.102 Uiso 0.576(19) 1 calc PR G 1
H33B H 0.2905 0.0755 0.6233 0.102 Uiso 0.576(19) 1 calc PR G 1
C34 C 0.1487(12) 0.0916(12) 0.5925(12) 0.080(6) Uani 0.576(19) 1 d PDU G 1
H34A H 0.1039 0.0994 0.5465 0.096 Uiso 0.576(19) 1 calc PR G 1
H34B H 0.1519 0.1479 0.6317 0.096 Uiso 0.576(19) 1 calc PR G 1
C35 C 0.1089(12) 0.0129(15) 0.6174(13) 0.072(6) Uani 0.576(19) 1 d PDU G 1
H35A H 0.1087 -0.0440 0.5795 0.086 Uiso 0.576(19) 1 calc PR G 1
H35B H 0.1516 0.0072 0.6649 0.086 Uiso 0.576(19) 1 calc PR G 1
C36 C 0.0103(12) 0.0224(13) 0.6285(13) 0.079(6) Uani 0.576(19) 1 d PDU G 1
H36A H 0.0116 0.0773 0.6685 0.095 Uiso 0.576(19) 1 calc PR G 1
H36B H -0.0312 0.0322 0.5819 0.095 Uiso 0.576(19) 1 calc PR G 1
C37 C -0.0329(15) -0.0572(15) 0.6485(13) 0.076(6) Uani 0.576(19) 1 d PDU G 1
H37A H -0.0351 -0.0410 0.7013 0.114 Uiso 0.576(19) 1 calc PR G 1
H37B H 0.0057 -0.1088 0.6401 0.114 Uiso 0.576(19) 1 calc PR G 1
H37C H -0.0978 -0.0740 0.6173 0.114 Uiso 0.576(19) 1 calc PR G 1
C41 C 0.342(4) 0.153(5) 0.519(3) 0.18(2) Uani 0.424(19) 1 d PDU G 2
H41J H 0.4053 0.1867 0.5375 0.263 Uiso 0.424(19) 1 calc PR G 2
H41K H 0.2967 0.1917 0.4960 0.263 Uiso 0.424(19) 1 calc PR G 2
H41L H 0.3453 0.0978 0.4816 0.263 Uiso 0.424(19) 1 calc PR G 2
C42 C 0.309(2) 0.128(2) 0.5837(18) 0.108(12) Uani 0.424(19) 1 d PDU G 2
H42A H 0.3566 0.0909 0.6082 0.130 Uiso 0.424(19) 1 calc PR G 2
H42B H 0.3055 0.1836 0.6212 0.130 Uiso 0.424(19) 1 calc PR G 2
C43 C 0.213(2) 0.073(3) 0.5574(17) 0.100(13) Uani 0.424(19) 1 d PDU G 2
H43A H 0.1681 0.1075 0.5276 0.120 Uiso 0.424(19) 1 calc PR G 2
H43B H 0.2190 0.0149 0.5236 0.120 Uiso 0.424(19) 1 calc PR G 2
C44 C 0.1698(18) 0.053(3) 0.6179(15) 0.100(10) Uani 0.424(19) 1 d PDU G 2
H44A H 0.1673 0.1116 0.6533 0.120 Uiso 0.424(19) 1 calc PR G 2
H44B H 0.2127 0.0160 0.6456 0.120 Uiso 0.424(19) 1 calc PR G 2
C45 C 0.0711(19) 0.0041(19) 0.5921(12) 0.071(8) Uani 0.424(19) 1 d PDU G 2
H45A H 0.0304 0.0363 0.5580 0.086 Uiso 0.424(19) 1 calc PR G 2
H45B H 0.0752 -0.0581 0.5631 0.086 Uiso 0.424(19) 1 calc PR G 2
C46 C 0.0242(18) -0.003(3) 0.6536(14) 0.087(9) Uani 0.424(19) 1 d PDU G 2
H46A H 0.0636 -0.0375 0.6864 0.105 Uiso 0.424(19) 1 calc PR G 2
H46B H 0.0231 0.0592 0.6839 0.105 Uiso 0.424(19) 1 calc PR G 2
C47 C -0.075(2) -0.048(3) 0.629(2) 0.109(13) Uani 0.424(19) 1 d PDU G 2
H47A H -0.0998 -0.0486 0.6732 0.163 Uiso 0.424(19) 1 calc PR G 2
H47B H -0.0744 -0.1100 0.6007 0.163 Uiso 0.424(19) 1 calc PR G 2
H47C H -0.1150 -0.0133 0.5976 0.163 Uiso 0.424(19) 1 calc PR G 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -0.2670 2.0244 '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_publ_flag
O11 Y1 O17 100.36(18) y
O11 Y1 O16 80.55(18) y
O17 Y1 O16 143.89(17) y
O11 Y1 O13 81.92(19) y
O17 Y1 O13 142.21(18) y
O16 Y1 O13 73.89(18) y
O11 Y1 O14 144.39(18) y
O17 Y1 O14 84.7(2) y
O16 Y1 O14 115.59(19) y
O13 Y1 O14 73.6(2) y
O11 Y1 O15 140.68(18) y
O17 Y1 O15 85.13(18) y
O16 Y1 O15 73.24(18) y
O13 Y1 O15 116.92(18) y
O14 Y1 O15 74.57(18) y
O11 Y1 O18 70.41(18) y
O17 Y1 O18 72.71(17) y
O16 Y1 O18 73.77(18) y
O13 Y1 O18 140.2(2) y
O14 Y1 O18 142.77(19) y
O15 Y1 O18 74.38(18) y
O11 Y1 N13 70.69(19) y
O17 Y1 N13 73.62(18) y
O16 Y1 N13 137.50(19) y
O13 Y1 N13 71.68(19) y
O14 Y1 N13 77.24(18) y
O15 Y1 N13 145.99(19) y
O18 Y1 N13 121.72(19) y
N11 O11 Y1 126.2(4) y
C114 O13 Y1 134.8(6) y
C116 O14 Y1 133.8(6) y
C119 O15 Y1 131.2(5) y
C121 O16 Y1 131.5(5) y
C124 O17 Y1 135.2(5) y
C126 O18 Y1 134.5(5) y
O11 N11 C11 127.0(6) y
O11 N11 C17 119.0(6) y
C11 N11 C17 113.9(6) y
O12 N12 C11 126.1(6) y
O12 N12 C18 122.1(6) y
C11 N12 C18 111.6(6) y
C16 N13 C12 116.9(6) y
C16 N13 Y1 115.2(4) y
C12 N13 Y1 127.7(5) y
N11 C11 N12 107.3(6) y
N11 C11 C12 127.3(6) y
N12 C11 C12 125.4(6) y
N13 C12 C13 121.9(7) y
N13 C12 C11 117.5(6) y
C13 C12 C11 120.6(7) y
C14 C13 C12 119.6(7) y
C14 C13 H13 120.2 ?
C12 C13 H13 120.2 ?
C13 C14 C15 119.0(7) y
C13 C14 H14 120.5 ?
C15 C14 H14 120.5 ?
C14 C15 C16 117.9(7) y
C14 C15 H15 121.0 ?
C16 C15 H15 121.0 ?
N13 C16 C15 124.8(7) y
N13 C16 H16 117.6 ?
C15 C16 H16 117.6 ?
N11 C17 C110 109.9(7) y
N11 C17 C18 100.5(5) y
C110 C17 C18 115.1(7) y
N11 C17 C19 106.2(6) y
C110 C17 C19 110.2(7) y
C18 C17 C19 114.1(7) y
N12 C18 C111 109.4(7) y
N12 C18 C17 101.4(6) y
C111 C18 C17 115.3(6) y
N12 C18 C112 105.9(6) y
C111 C18 C112 108.8(7) y
C17 C18 C112 115.2(7) y
C17 C19 H19A 109.5 ?
C17 C19 H19B 109.5 ?
H19A C19 H19B 109.5 ?
C17 C19 H19C 109.5 ?
H19A C19 H19C 109.5 ?
H19B C19 H19C 109.5 ?
C17 C110 H11A 109.5 ?
C17 C110 H11B 109.5 ?
H11A C110 H11B 109.5 ?
C17 C110 H11C 109.5 ?
H11A C110 H11C 109.5 ?
H11B C110 H11C 109.5 ?
C18 C111 H11D 109.5 ?
C18 C111 H11E 109.5 ?
H11D C111 H11E 109.5 ?
C18 C111 H11F 109.5 ?
H11D C111 H11F 109.5 ?
H11E C111 H11F 109.5 ?
C18 C112 H11G 109.5 ?
C18 C112 H11H 109.5 ?
H11G C112 H11H 109.5 ?
C18 C112 H11I 109.5 ?
H11G C112 H11I 109.5 ?
H11H C112 H11I 109.5 ?
F11 C113 F12 108.0(9) y
F11 C113 F13 106.3(7) y
F12 C113 F13 106.4(9) y
F11 C113 C114 114.4(9) y
F12 C113 C114 111.8(8) y
F13 C113 C114 109.5(8) y
O13 C114 C115 126.4(9) y
O13 C114 C113 114.0(9) y
C115 C114 C113 119.5(8) y
C116 C115 C114 121.2(8) y
C116 C115 H115 119.4 ?
C114 C115 H115 119.4 ?
O14 C116 C115 128.9(9) y
O14 C116 C117 113.9(9) y
C115 C116 C117 117.1(8) y
F34 C117 F36 112.1(14) y
F34 C117 F35 113.6(16) y
F36 C117 F35 106.7(13) y
F15 C117 F14 100.7(11) y
F15 C117 F16 106.7(9) y
F14 C117 F16 109.0(10) y
F15 C117 C116 113.3(10) y
F34 C117 C116 108.9(13) y
F36 C117 C116 113.4(14) y
F35 C117 C116 101.8(12) y
F14 C117 C116 115.1(8) y
F16 C117 C116 111.2(10) y
F19 C118 F18 107.3(7) y
F19 C118 F17 108.2(7) y
F18 C118 F17 106.3(7) y
F19 C118 C119 110.9(7) y
F18 C118 C119 111.4(6) y
F17 C118 C119 112.5(7) y
O15 C119 C120 127.9(7) y
O15 C119 C118 113.0(7) y
C120 C119 C118 119.1(6) y
C119 C120 C121 120.9(7) y
C119 C120 H120 119.5 ?
C121 C120 H120 119.5 ?
O16 C121 C120 127.4(7) y
O16 C121 C122 114.1(7) y
C120 C121 C122 118.4(6) y
F111 C122 F112 107.6(7) y
F111 C122 F110 107.4(6) y
F112 C122 F110 106.7(6) y
F111 C122 C121 111.4(6) y
F112 C122 C121 110.4(6) y
F110 C122 C121 113.1(6) y
F115 C123 F113 111.2(10) y
F314 C123 F315 105.4(9) y
F314 C123 F313 107.0(8) y
F315 C123 F313 104.3(8) y
F115 C123 F114 109.3(11) y
F113 C123 F114 103.5(10) y
F314 C123 C124 116.6(7) y
F115 C123 C124 115.5(11) y
F113 C123 C124 111.7(8) y
F315 C123 C124 113.4(8) y
F313 C123 C124 109.2(7) y
F114 C123 C124 104.7(8) y
O17 C124 C125 127.2(7) y
O17 C124 C123 114.6(6) y
C125 C124 C123 118.2(7) y
C126 C125 C124 121.1(8) y
C126 C125 H125 119.5 ?
C124 C125 H125 119.5 ?
O18 C126 C125 127.4(7) y
O18 C126 C127 114.4(7) y
C125 C126 C127 118.1(7) y
F116 C127 F118 119.2(13) y
F316 C127 F317 103.2(8) y
F316 C127 F318 109.8(8) y
F317 C127 F318 104.0(9) y
F116 C127 F117 105.4(11) y
F118 C127 F117 101.8(11) y
F316 C127 C126 109.9(9) y
F116 C127 C126 109.0(10) y
F118 C127 C126 111.1(10) y
F317 C127 C126 113.8(8) y
F318 C127 C126 115.2(7) y
F117 C127 C126 109.7(10) y
O21 Y2 O26 95.0(2) y
O21 Y2 O24 145.9(2) y
O26 Y2 O24 84.63(17) y
O21 Y2 O28 140.4(2) y
O26 Y2 O28 88.14(18) y
O24 Y2 O28 73.75(18) y
O21 Y2 O27 81.6(2) y
O26 Y2 O27 144.4(2) y
O24 Y2 O27 117.42(19) y
O28 Y2 O27 73.51(19) y
O21 Y2 O23 86.2(2) y
O26 Y2 O23 141.0(2) y
O24 Y2 O23 73.67(19) y
O28 Y2 O23 115.17(19) y
O27 Y2 O23 74.4(2) y
O21 Y2 O25 68.9(2) y
O26 Y2 O25 72.58(18) y
O24 Y2 O25 141.23(19) y
O28 Y2 O25 74.5(2) y
O27 Y2 O25 73.3(2) y
O23 Y2 O25 141.4(2) y
O21 Y2 N23 70.0(2) y
O26 Y2 N23 73.25(18) y
O24 Y2 N23 77.39(18) y
O28 Y2 N23 146.92(17) y
O27 Y2 N23 135.8(2) y
O23 Y2 N23 70.6(2) y
O25 Y2 N23 122.74(19) y
N21 O21 Y2 123.8(5) y
C214 O23 Y2 134.7(6) y
C216 O24 Y2 135.1(5) y
C219 O25 Y2 132.3(5) y
C221 O26 Y2 133.7(4) y
C224 O27 Y2 132.2(5) y
C226 O28 Y2 132.4(5) y
O21 N21 C21 126.7(7) y
O21 N21 C27 119.8(7) y
C21 N21 C27 113.3(7) y
O22 N22 C21 127.0(7) y
O22 N22 C28 120.8(6) y
C21 N22 C28 112.2(7) y
C26 N23 C22 116.1(7) y
C26 N23 Y2 116.9(5) y
C22 N23 Y2 126.9(5) y
N21 C21 N22 107.2(7) y
N21 C21 C22 127.3(7) y
N22 C21 C22 125.4(8) y
N23 C22 C23 123.1(7) y
N23 C22 C21 117.1(7) y
C23 C22 C21 119.8(7) y
C24 C23 C22 118.9(7) y
C24 C23 H23 120.5 ?
C22 C23 H23 120.5 ?
C23 C24 C25 118.2(8) y
C23 C24 H24 120.9 ?
C25 C24 H24 120.9 ?
C26 C25 C24 118.8(7) y
C26 C25 H25 120.6 ?
C24 C25 H25 120.6 ?
N23 C26 C25 124.8(7) y
N23 C26 H26 117.6 ?
C25 C26 H26 117.6 ?
C28 C27 C410 142.0(12) y
C28 C27 N21 103.7(7) y
C410 C27 N21 110.9(10) y
C28 C27 C29 129.6(10) y
N21 C27 C29 116.3(9) y
C28 C27 C49 91.0(11) y
C410 C27 C49 102.3(12) y
N21 C27 C49 93.1(9) y
C28 C27 C210 101.2(10) y
N21 C27 C210 100.6(8) y
C29 C27 C210 100.3(10) y
C49 C27 C210 158.8(11) y
C27 C28 N22 103.6(7) y
C27 C28 C411 135.8(12) y
N22 C28 C411 114.1(11) y
C27 C28 C211 128.2(10) y
N22 C28 C211 116.7(10) y
C27 C28 C212 100.6(10) y
N22 C28 C212 99.0(8) y
C211 C28 C212 103.5(10) y
C27 C28 C412 93.2(11) y
N22 C28 C412 94.3(9) y
C411 C28 C412 105.5(12) y
C27 C29 H29A 109.5 ?
C27 C29 H29B 109.5 ?
H29A C29 H29B 109.5 ?
C27 C29 H29C 109.5 ?
H29A C29 H29C 109.5 ?
H29B C29 H29C 109.5 ?
C27 C210 H21A 109.5 ?
C27 C210 H21B 109.5 ?
H21A C210 H21B 109.5 ?
C27 C210 H21C 109.5 ?
H21A C210 H21C 109.5 ?
H21B C210 H21C 109.5 ?
C28 C211 H21D 109.5 ?
C28 C211 H21E 109.5 ?
H21D C211 H21E 109.5 ?
C28 C211 H21F 109.5 ?
H21D C211 H21F 109.5 ?
H21E C211 H21F 109.5 ?
C28 C212 H21G 109.5 ?
C28 C212 H21H 109.5 ?
H21G C212 H21H 109.5 ?
C28 C212 H21I 109.5 ?
H21G C212 H21I 109.5 ?
H21H C212 H21I 109.5 ?
C27 C49 H49A 109.5 ?
C27 C49 H49B 109.5 ?
H49A C49 H49B 109.5 ?
C27 C49 H49C 109.5 ?
H49A C49 H49C 109.5 ?
H49B C49 H49C 109.5 ?
C27 C410 H41A 109.5 ?
C27 C410 H41B 109.5 ?
H41A C410 H41B 109.5 ?
C27 C410 H41C 109.5 ?
H41A C410 H41C 109.5 ?
H41B C410 H41C 109.5 ?
C28 C411 H41D 109.5 ?
C28 C411 H41E 109.5 ?
H41D C411 H41E 109.5 ?
C28 C411 H41F 109.5 ?
H41D C411 H41F 109.5 ?
H41E C411 H41F 109.5 ?
C28 C412 H41G 109.5 ?
C28 C412 H41H 109.5 ?
H41G C412 H41H 109.5 ?
C28 C412 H41I 109.5 ?
H41G C412 H41I 109.5 ?
H41H C412 H41I 109.5 ?
F21 C213 F23 116.5(13) y
F43 C213 F42 110.9(12) y
F21 C213 F22 104.2(14) y
F23 C213 F22 105.8(16) y
F43 C213 F41 101.6(11) y
F42 C213 F41 100.0(11) y
F43 C213 C214 121.4(10) y
F21 C213 C214 123.6(14) y
F23 C213 C214 102.7(11) y
F42 C213 C214 113.8(9) y
F22 C213 C214 102.0(11) y
F41 C213 C214 105.9(9) y
O23 C214 C215 128.3(8) y
O23 C214 C213 113.1(9) y
C215 C214 C213 118.6(9) y
C216 C215 C214 120.3(8) y
C216 C215 H215 119.9 ?
C214 C215 H215 119.9 ?
O24 C216 C215 127.6(7) y
O24 C216 C217 113.9(7) y
C215 C216 C217 118.4(7) y
F25 C217 F24 106.3(7) y
F25 C217 F26 107.6(7) y
F24 C217 F26 108.5(7) y
F25 C217 C216 111.3(6) y
F24 C217 C216 109.9(7) y
F26 C217 C216 113.0(7) y
F48 C218 F47 114.6(10) y
F28 C218 F29 105.0(14) y
F28 C218 F27 105.1(14) y
F29 C218 F27 103.2(13) y
F48 C218 F49 100.8(10) y
F47 C218 F49 101.5(10) y
F48 C218 C219 115.7(8) y
F47 C218 C219 112.4(9) y
F28 C218 C219 118.8(12) y
F29 C218 C219 114.2(10) y
F27 C218 C219 109.1(11) y
F49 C218 C219 110.1(8) y
O25 C219 C220 126.6(7) y
O25 C219 C218 115.4(7) y
C220 C219 C218 118.0(7) y
C221 C220 C219 121.5(7) y
C221 C220 H220 119.2 ?
C219 C220 H220 119.2 ?
O26 C221 C220 127.7(7) y
O26 C221 C222 113.7(6) y
C220 C221 C222 118.5(7) y
F212 C222 F211 106.0(7) y
F212 C222 F210 107.5(7) y
F211 C222 F210 107.1(6) y
F212 C222 C221 110.6(6) y
F211 C222 C221 111.5(6) y
F210 C222 C221 113.7(6) y
F413 C223 F414 102.0(13) y
F215 C223 F214 124.8(14) y
F413 C223 F415 112.7(10) y
F414 C223 F415 95.3(14) y
F215 C223 F213 101.2(11) y
F214 C223 F213 105.7(12) y
F413 C223 C224 116.7(11) y
F215 C223 C224 113.4(9) y
F414 C223 C224 116.3(9) y
F214 C223 C224 104.5(9) y
F415 C223 C224 111.7(9) y
F213 C223 C224 105.6(10) y
O27 C224 C225 128.3(8) y
O27 C224 C223 114.2(8) y
C225 C224 C223 117.5(8) y
C224 C225 C226 120.2(8) y
C224 C225 H225 119.9 ?
C226 C225 H225 119.9 ?
O28 C226 C225 127.5(8) y
O28 C226 C227 115.1(6) y
C225 C226 C227 117.4(7) y
F416 C227 F417 115.8(11) y
F217 C227 F216 108.2(10) y
F416 C227 F418 105.3(10) y
F417 C227 F418 102.2(10) y
F217 C227 F218 102.0(10) y
F216 C227 F218 101.5(10) y
F416 C227 C226 115.8(9) y
F417 C227 C226 108.4(9) y
F217 C227 C226 122.4(9) y
F216 C227 C226 110.5(10) y
F418 C227 C226 108.2(8) y
F218 C227 C226 109.9(8) y
C32 C31 H31A 109.5 ?
C32 C31 H31B 109.5 ?
H31A C31 H31B 109.5 ?
C32 C31 H31C 109.5 ?
H31A C31 H31C 109.5 ?
H31B C31 H31C 109.5 ?
C33 C32 C31 111.5(17) y
C33 C32 H32A 109.3 ?
C31 C32 H32A 109.3 ?
C33 C32 H32B 109.3 ?
C31 C32 H32B 109.3 ?
H32A C32 H32B 108.0 ?
C34 C33 C32 115.4(17) y
C34 C33 H33A 108.4 ?
C32 C33 H33A 108.4 ?
C34 C33 H33B 108.4 ?
C32 C33 H33B 108.4 ?
H33A C33 H33B 107.5 ?
C33 C34 C35 115.0(15) y
C33 C34 H34A 108.5 ?
C35 C34 H34A 108.5 ?
C33 C34 H34B 108.5 ?
C35 C34 H34B 108.5 ?
H34A C34 H34B 107.5 ?
C36 C35 C34 113.7(14) y
C36 C35 H35A 108.8 ?
C34 C35 H35A 108.8 ?
C36 C35 H35B 108.8 ?
C34 C35 H35B 108.8 ?
H35A C35 H35B 107.7 ?
C37 C36 C35 114.8(14) y
C37 C36 H36A 108.6 ?
C35 C36 H36A 108.6 ?
C37 C36 H36B 108.6 ?
C35 C36 H36B 108.6 ?
H36A C36 H36B 107.5 ?
C36 C37 H37A 109.5 ?
C36 C37 H37B 109.5 ?
H37A C37 H37B 109.5 ?
C36 C37 H37C 109.5 ?
H37A C37 H37C 109.5 ?
H37B C37 H37C 109.5 ?
C42 C41 H41J 109.5 ?
C42 C41 H41K 109.5 ?
H41J C41 H41K 109.5 ?
C42 C41 H41L 109.5 ?
H41J C41 H41L 109.5 ?
H41K C41 H41L 109.5 ?
C43 C42 C41 111(2) y
C43 C42 H42A 109.4 ?
C41 C42 H42A 109.4 ?
C43 C42 H42B 109.4 ?
C41 C42 H42B 109.4 ?
H42A C42 H42B 108.0 ?
C44 C43 C42 115(2) y
C44 C43 H43A 108.4 ?
C42 C43 H43A 108.4 ?
C44 C43 H43B 108.4 ?
C42 C43 H43B 108.4 ?
H43A C43 H43B 107.5 ?
C43 C44 C45 115.5(19) y
C43 C44 H44A 108.4 ?
C45 C44 H44A 108.4 ?
C43 C44 H44B 108.4 ?
C45 C44 H44B 108.4 ?
H44A C44 H44B 107.5 ?
C46 C45 C44 114.5(17) y
C46 C45 H45A 108.6 ?
C44 C45 H45A 108.6 ?
C46 C45 H45B 108.6 ?
C44 C45 H45B 108.6 ?
H45A C45 H45B 107.6 ?
C47 C46 C45 115.2(19) y
C47 C46 H46A 108.5 ?
C45 C46 H46A 108.5 ?
C47 C46 H46B 108.5 ?
C45 C46 H46B 108.5 ?
H46A C46 H46B 107.5 ?
C46 C47 H47A 109.5 ?
C46 C47 H47B 109.5 ?
H47A C47 H47B 109.5 ?
C46 C47 H47C 109.5 ?
H47A C47 H47C 109.5 ?
H47B C47 H47C 109.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Y1 O11 2.258(5) y
Y1 O17 2.296(5) y
Y1 O16 2.321(5) y
Y1 O13 2.325(5) y
Y1 O14 2.328(5) y
Y1 O15 2.328(5) y
Y1 O18 2.365(5) y
Y1 N13 2.609(6) y
O11 N11 1.298(7) y
O12 N12 1.274(8) y
O13 C114 1.254(10) y
O14 C116 1.252(10) y
O15 C119 1.271(9) y
O16 C121 1.257(8) y
O17 C124 1.263(9) y
O18 C126 1.230(9) y
N11 C11 1.320(9) y
N11 C17 1.494(9) y
N12 C11 1.372(9) y
N12 C18 1.488(9) y
N13 C16 1.324(10) y
N13 C12 1.356(9) y
C11 C12 1.469(10) y
C12 C13 1.402(10) y
C13 C14 1.366(11) y
C13 H13 0.9500 ?
C14 C15 1.384(11) y
C14 H14 0.9500 ?
C15 C16 1.387(10) y
C15 H15 0.9500 ?
C16 H16 0.9500 ?
C17 C110 1.530(10) y
C17 C18 1.532(10) y
C17 C19 1.543(10) y
C18 C111 1.524(11) y
C18 C112 1.538(10) y
C19 H19a 0.9800 ?
C19 H19b 0.9800 ?
C19 H19c 0.9800 ?
C110 H11a 0.9800 ?
C110 H11b 0.9800 ?
C110 H11c 0.9800 ?
C111 H11d 0.9800 ?
C111 H11e 0.9800 ?
C111 H11f 0.9800 ?
C112 H11g 0.9800 ?
C112 H11h 0.9800 ?
C112 H11i 0.9800 ?
C113 F11 1.322(10) y
C113 F12 1.327(11) y
C113 F13 1.355(10) y
C113 C114 1.509(14) y
C114 C115 1.406(15) y
C115 C116 1.375(15) y
C115 H115 0.9500 ?
C116 C117 1.555(15) y
C117 F15 1.303(12) y
C117 F34 1.319(15) y
C117 F36 1.330(14) y
C117 F35 1.344(15) y
C117 F14 1.347(13) y
C117 F16 1.358(12) y
C118 F19 1.320(9) y
C118 F18 1.333(9) y
C118 F17 1.337(8) y
C118 C119 1.533(10) y
C119 C120 1.382(11) y
C120 C121 1.392(11) y
C120 H120 0.9500 ?
C121 C122 1.527(11) y
C122 F111 1.317(8) y
C122 F112 1.326(8) y
C122 F110 1.336(8) y
C123 F314 1.293(11) y
C123 F115 1.298(13) y
C123 F113 1.343(12) y
C123 F315 1.343(11) y
C123 F313 1.366(11) y
C123 F114 1.386(13) y
C123 C124 1.512(11) y
C124 C125 1.392(11) y
C125 C126 1.389(11) y
C125 H125 0.9500 ?
C126 C127 1.523(11) y
C127 F316 1.313(12) y
C127 F116 1.319(14) y
C127 F118 1.324(13) y
C127 F317 1.338(12) y
C127 F318 1.355(11) y
C127 F117 1.360(14) y
Y2 O21 2.270(5) y
Y2 O26 2.297(5) y
Y2 O24 2.309(5) y
Y2 O28 2.310(5) y
Y2 O27 2.317(5) y
Y2 O23 2.332(6) y
Y2 O25 2.381(6) y
Y2 N23 2.625(6) y
O21 N21 1.295(9) y
O22 N22 1.275(10) y
O23 C214 1.216(12) y
O24 C216 1.256(9) y
O25 C219 1.238(10) y
O26 C221 1.256(9) y
O27 C224 1.239(11) y
O28 C226 1.259(9) y
N21 C21 1.305(11) y
N21 C27 1.498(10) y
N22 C21 1.370(10) y
N22 C28 1.481(10) y
N23 C26 1.327(9) y
N23 C22 1.357(9) y
C21 C22 1.469(11) y
C22 C23 1.382(12) y
C23 C24 1.381(11) y
C23 H23 0.9500 ?
C24 C25 1.384(11) y
C24 H24 0.9500 ?
C25 C26 1.365(12) y
C25 H25 0.9500 ?
C26 H26 0.9500 ?
C27 C28 1.450(13) y
C27 C410 1.495(15) y
C27 C29 1.519(14) y
C27 C49 1.672(15) y
C27 C210 1.682(14) y
C28 C411 1.491(14) y
C28 C211 1.514(13) y
C28 C212 1.626(14) y
C28 C412 1.627(15) y
C29 H29a 0.9800 ?
C29 H29b 0.9800 ?
C29 H29c 0.9800 ?
C210 H21a 0.9800 ?
C210 H21b 0.9800 ?
C210 H21c 0.9800 ?
C211 H21d 0.9800 ?
C211 H21e 0.9800 ?
C211 H21f 0.9800 ?
C212 H21g 0.9800 ?
C212 H21h 0.9800 ?
C212 H21i 0.9800 ?
C49 H49a 0.9800 ?
C49 H49b 0.9800 ?
C49 H49c 0.9800 ?
C410 H41a 0.9800 ?
C410 H41b 0.9800 ?
C410 H41c 0.9800 ?
C411 H41d 0.9800 ?
C411 H41e 0.9800 ?
C411 H41f 0.9800 ?
C412 H41g 0.9800 ?
C412 H41h 0.9800 ?
C412 H41i 0.9800 ?
C213 F43 1.278(13) y
C213 F21 1.300(15) y
C213 F23 1.328(15) y
C213 F42 1.357(12) y
C213 F22 1.370(15) y
C213 F41 1.397(14) y
C213 C214 1.530(13) y
C214 C215 1.416(14) y
C215 C216 1.389(12) y
C215 H215 0.9500 ?
C216 C217 1.534(11) y
C217 F25 1.322(9) y
C217 F24 1.331(9) y
C217 F26 1.331(8) y
C218 F48 1.306(11) y
C218 F47 1.312(12) y
C218 F28 1.322(15) y
C218 F29 1.326(14) y
C218 F27 1.366(14) y
C218 F49 1.384(12) y
C218 C219 1.502(12) y
C219 C220 1.398(11) y
C220 C221 1.382(10) y
C220 H220 0.9500 ?
C221 C222 1.524(10) y
C222 F212 1.329(9) y
C222 F211 1.332(9) y
C222 F210 1.336(8) y
C223 F413 1.272(14) y
C223 F215 1.295(12) y
C223 F414 1.336(14) y
C223 F214 1.337(14) y
C223 F415 1.383(13) y
C223 F213 1.398(14) y
C223 C224 1.542(12) y
C224 C225 1.381(13) y
C225 C226 1.412(11) y
C225 H225 0.9500 ?
C226 C227 1.520(12) y
C227 F416 1.287(13) y
C227 F417 1.320(13) y
C227 F217 1.329(12) y
C227 F216 1.334(13) y
C227 F418 1.362(13) y
C227 F218 1.364(13) y
C31 C32 1.520(17) y
C31 H31a 0.9800 ?
C31 H31b 0.9800 ?
C31 H31c 0.9800 ?
C32 C33 1.510(16) y
C32 H32a 0.9900 ?
C32 H32b 0.9900 ?
C33 C34 1.495(16) y
C33 H33a 0.9900 ?
C33 H33b 0.9900 ?
C34 C35 1.509(15) y
C34 H34a 0.9900 ?
C34 H34b 0.9900 ?
C35 C36 1.493(15) y
C35 H35a 0.9900 ?
C35 H35b 0.9900 ?
C36 C37 1.490(15) y
C36 H36a 0.9900 ?
C36 H36b 0.9900 ?
C37 H37a 0.9800 ?
C37 H37b 0.9800 ?
C37 H37c 0.9800 ?
C41 C42 1.52(2) y
C41 H41j 0.9800 ?
C41 H41k 0.9800 ?
C41 H41l 0.9800 ?
C42 C43 1.514(19) y
C42 H42a 0.9900 ?
C42 H42b 0.9900 ?
C43 C44 1.494(19) y
C43 H43a 0.9900 ?
C43 H43b 0.9900 ?
C44 C45 1.511(17) y
C44 H44a 0.9900 ?
C44 H44b 0.9900 ?
C45 C46 1.488(17) y
C45 H45a 0.9900 ?
C45 H45b 0.9900 ?
C46 C47 1.486(18) y
C46 H46a 0.9900 ?
C46 H46b 0.9900 ?
C47 H47a 0.9800 ?
C47 H47b 0.9800 ?
C47 H47c 0.9800 ?
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_publ_flag
O17 Y1 O11 N11 -118.9(5) y
O16 Y1 O11 N11 97.8(5) y
O13 Y1 O11 N11 22.9(5) y
O14 Y1 O11 N11 -23.5(7) y
O15 Y1 O11 N11 146.1(5) y
O18 Y1 O11 N11 173.8(6) y
N13 Y1 O11 N11 -50.5(5) y
O11 Y1 O13 C114 -141.1(7) y
O17 Y1 O13 C114 -44.6(8) y
O16 Y1 O13 C114 136.4(7) y
O14 Y1 O13 C114 12.8(7) y
O15 Y1 O13 C114 75.3(7) y
O18 Y1 O13 C114 173.2(6) y
N13 Y1 O13 C114 -68.9(7) y
O11 Y1 O14 C116 40.4(9) y
O17 Y1 O14 C116 140.8(8) y
O16 Y1 O14 C116 -70.5(8) y
O13 Y1 O14 C116 -8.0(7) y
O15 Y1 O14 C116 -132.8(8) y
O18 Y1 O14 C116 -167.2(7) y
N13 Y1 O14 C116 66.4(8) y
O11 Y1 O15 C119 -24.8(8) y
O17 Y1 O15 C119 -125.2(7) y
O16 Y1 O15 C119 25.5(6) y
O13 Y1 O15 C119 87.0(7) y
O14 Y1 O15 C119 149.0(7) y
O18 Y1 O15 C119 -51.8(6) y
N13 Y1 O15 C119 -176.0(6) y
O11 Y1 O16 C121 121.9(6) y
O17 Y1 O16 C121 27.3(7) y
O13 Y1 O16 C121 -153.8(6) y
O14 Y1 O16 C121 -91.5(6) y
O15 Y1 O16 C121 -28.4(6) y
O18 Y1 O16 C121 49.7(6) y
N13 Y1 O16 C121 169.2(6) y
O11 Y1 O17 C124 -50.7(6) y
O16 Y1 O17 C124 37.5(7) y
O13 Y1 O17 C124 -140.8(6) y
O14 Y1 O17 C124 164.9(6) y
O15 Y1 O17 C124 90.0(6) y
O18 Y1 O17 C124 14.9(6) y
N13 Y1 O17 C124 -116.8(6) y
O11 Y1 O18 C126 96.7(7) y
O17 Y1 O18 C126 -11.4(7) y
O16 Y1 O18 C126 -177.8(7) y
O13 Y1 O18 C126 145.4(6) y
O14 Y1 O18 C126 -66.7(8) y
O15 Y1 O18 C126 -101.1(7) y
N13 Y1 O18 C126 45.9(7) y
Y1 O11 N11 C11 51.6(9) y
Y1 O11 N11 C17 -125.3(6) y
O11 Y1 N13 C16 -155.5(6) y
O17 Y1 N13 C16 -47.9(5) y
O16 Y1 N13 C16 154.3(5) y
O13 Y1 N13 C16 116.9(6) y
O14 Y1 N13 C16 40.2(5) y
O15 Y1 N13 C16 5.7(7) y
O18 Y1 N13 C16 -104.8(5) y
O11 Y1 N13 C12 29.7(6) y
O17 Y1 N13 C12 137.2(6) y
O16 Y1 N13 C12 -20.5(7) y
O13 Y1 N13 C12 -58.0(6) y
O14 Y1 N13 C12 -134.6(6) y
O15 Y1 N13 C12 -169.2(5) y
O18 Y1 N13 C12 80.3(6) y
O11 N11 C11 N12 176.4(7) y
C17 N11 C11 N12 -6.5(9) y
O11 N11 C11 C12 -0.6(12) y
C17 N11 C11 C12 176.5(7) y
O12 N12 C11 N11 175.7(7) y
C18 N12 C11 N11 -9.6(9) y
O12 N12 C11 C12 -7.2(12) y
C18 N12 C11 C12 167.4(7) y
C16 N13 C12 C13 0.5(11) y
Y1 N13 C12 C13 175.3(5) y
C16 N13 C12 C11 179.4(7) y
Y1 N13 C12 C11 -5.8(9) y
N11 C11 C12 N13 -19.7(11) y
N12 C11 C12 N13 163.8(7) y
N11 C11 C12 C13 159.2(7) y
N12 C11 C12 C13 -17.3(11) y
N13 C12 C13 C14 -0.3(12) y
C11 C12 C13 C14 -179.1(7) y
C12 C13 C14 C15 -0.2(12) y
C13 C14 C15 C16 0.3(12) y
C12 N13 C16 C15 -0.4(12) y
Y1 N13 C16 C15 -175.8(7) y
C14 C15 C16 N13 -0.1(13) y
O11 N11 C17 C110 -42.3(9) y
C11 N11 C17 C110 140.4(7) y
O11 N11 C17 C18 -164.0(6) y
C11 N11 C17 C18 18.7(8) y
O11 N11 C17 C19 76.9(8) y
C11 N11 C17 C19 -100.4(7) y
O12 N12 C18 C111 -42.3(10) y
C11 N12 C18 C111 142.7(7) y
O12 N12 C18 C17 -164.5(7) y
C11 N12 C18 C17 20.5(8) y
O12 N12 C18 C112 74.8(9) y
C11 N12 C18 C112 -100.1(8) y
N11 C17 C18 N12 -21.5(7) y
C110 C17 C18 N12 -139.5(7) y
C19 C17 C18 N12 91.7(8) y
N11 C17 C18 C111 -139.5(8) y
C110 C17 C18 C111 102.5(9) y
C19 C17 C18 C111 -26.3(10) y
N11 C17 C18 C112 92.4(8) y
C110 C17 C18 C112 -25.6(10) y
C19 C17 C18 C112 -154.4(7) y
Y1 O13 C114 C115 -12.2(13) y
Y1 O13 C114 C113 169.9(5) y
F11 C113 C114 O13 -179.8(8) y
F12 C113 C114 O13 57.0(10) y
F13 C113 C114 O13 -60.6(10) y
F11 C113 C114 C115 2.1(13) y
F12 C113 C114 C115 -121.0(9) y
F13 C113 C114 C115 121.4(9) y
O13 C114 C115 C116 0.5(15) y
C113 C114 C115 C116 178.3(9) y
Y1 O14 C116 C115 2.6(15) y
Y1 O14 C116 C117 -175.1(6) y
C114 C115 C116 O14 4.3(17) y
C114 C115 C116 C117 -178.1(9) y
O14 C116 C117 F15 96.3(12) y
C115 C116 C117 F15 -81.7(13) y
O14 C116 C117 F34 -49.2(17) y
C115 C116 C117 F34 132.9(15) y
O14 C116 C117 F36 -174.7(15) y
C115 C116 C117 F36 7.4(18) y
O14 C116 C117 F35 71.1(14) y
C115 C116 C117 F35 -106.9(15) y
O14 C116 C117 F14 -18.9(14) y
C115 C116 C117 F14 163.1(11) y
O14 C116 C117 F16 -143.5(10) y
C115 C116 C117 F16 38.5(13) y
Y1 O15 C119 C120 -17.5(12) y
Y1 O15 C119 C118 161.5(5) y
F19 C118 C119 O15 -65.5(9) y
F18 C118 C119 O15 53.9(9) y
F17 C118 C119 O15 173.1(7) y
F19 C118 C119 C120 113.5(8) y
F18 C118 C119 C120 -127.0(8) y
F17 C118 C119 C120 -7.8(11) y
O15 C119 C120 C121 -3.9(13) y
C118 C119 C120 C121 177.2(7) y
Y1 O16 C121 C120 23.2(11) y
Y1 O16 C121 C122 -160.9(4) y
C119 C120 C121 O16 1.1(12) y
C119 C120 C121 C122 -174.7(7) y
O16 C121 C122 F111 47.6(8) y
C120 C121 C122 F111 -136.1(7) y
O16 C121 C122 F112 -71.9(8) y
C120 C121 C122 F112 104.4(8) y
O16 C121 C122 F110 168.6(6) y
C120 C121 C122 F110 -15.1(9) y
Y1 O17 C124 C125 -13.2(12) y
Y1 O17 C124 C123 168.0(5) y
F314 C123 C124 O17 59.2(11) y
F115 C123 C124 O17 -156.5(10) y
F113 C123 C124 O17 -28.2(12) y
F315 C123 C124 O17 -178.1(8) y
F313 C123 C124 O17 -62.2(9) y
F114 C123 C124 O17 83.2(10) y
F314 C123 C124 C125 -119.8(10) y
F115 C123 C124 C125 24.5(13) y
F113 C123 C124 C125 152.9(10) y
F315 C123 C124 C125 2.9(11) y
F313 C123 C124 C125 118.9(9) y
F114 C123 C124 C125 -95.7(11) y
O17 C124 C125 C126 -0.4(13) y
C123 C124 C125 C126 178.4(7) y
Y1 O18 C126 C125 6.1(13) y
Y1 O18 C126 C127 -177.2(5) y
C124 C125 C126 O18 3.7(14) y
C124 C125 C126 C127 -172.9(8) y
O18 C126 C127 F316 76.9(10) y
C125 C126 C127 F316 -106.0(10) y
O18 C126 C127 F116 -64.8(13) y
C125 C126 C127 F116 112.2(12) y
O18 C126 C127 F118 162.0(13) y
C125 C126 C127 F118 -21.0(15) y
O18 C126 C127 F317 -38.3(12) y
C125 C126 C127 F317 138.7(10) y
O18 C126 C127 F318 -158.4(9) y
C125 C126 C127 F318 18.6(13) y
O18 C126 C127 F117 50.2(13) y
C125 C126 C127 F117 -132.8(12) y
O26 Y2 O21 N21 124.2(6) y
O24 Y2 O21 N21 36.3(8) y
O28 Y2 O21 N21 -142.6(5) y
O27 Y2 O21 N21 -91.5(6) y
O23 Y2 O21 N21 -16.7(6) y
O25 Y2 O21 N21 -166.7(7) y
N23 Y2 O21 N21 54.1(6) y
O21 Y2 O23 C214 146.6(9) y
O26 Y2 O23 C214 53.4(10) y
O24 Y2 O23 C214 -5.5(9) y
O28 Y2 O23 C214 -68.2(9) y
O27 Y2 O23 C214 -131.0(9) y
O25 Y2 O23 C214 -164.9(8) y
N23 Y2 O23 C214 76.5(9) y
O21 Y2 O24 C216 -54.3(8) y
O26 Y2 O24 C216 -145.4(7) y
O28 Y2 O24 C216 125.0(7) y
O27 Y2 O24 C216 64.0(7) y
O23 Y2 O24 C216 1.9(7) y
O25 Y2 O24 C216 161.3(6) y
N23 Y2 O24 C216 -71.3(7) y
O21 Y2 O25 C219 -79.3(8) y
O26 Y2 O25 C219 23.4(7) y
O24 Y2 O25 C219 80.2(8) y
O28 Y2 O25 C219 116.4(8) y
O27 Y2 O25 C219 -166.6(8) y
O23 Y2 O25 C219 -132.5(7) y
N23 Y2 O25 C219 -32.5(8) y
O21 Y2 O26 C221 42.5(7) y
O24 Y2 O26 C221 -171.7(7) y
O28 Y2 O26 C221 -97.9(7) y
O27 Y2 O26 C221 -40.1(8) y
O23 Y2 O26 C221 132.6(6) y
O25 Y2 O26 C221 -23.5(6) y
N23 Y2 O26 C221 109.8(7) y
O21 Y2 O27 C224 -123.5(7) y
O26 Y2 O27 C224 -36.6(9) y
O24 Y2 O27 C224 86.4(7) y
O28 Y2 O27 C224 25.3(7) y
O23 Y2 O27 C224 148.2(8) y
O25 Y2 O27 C224 -53.1(7) y
N23 Y2 O27 C224 -173.2(7) y
O21 Y2 O28 C226 31.0(8) y
O26 Y2 O28 C226 126.7(7) y
O24 Y2 O28 C226 -148.4(7) y
O27 Y2 O28 C226 -22.5(6) y
O23 Y2 O28 C226 -85.8(7) y
O25 Y2 O28 C226 54.2(6) y
N23 Y2 O28 C226 -178.6(6) y
Y2 O21 N21 C21 -56.6(10) y
Y2 O21 N21 C27 127.5(7) y
O21 Y2 N23 C26 151.4(6) y
O26 Y2 N23 C26 49.4(5) y
O24 Y2 N23 C26 -38.7(5) y
O28 Y2 N23 C26 -9.0(7) y
O27 Y2 N23 C26 -155.2(5) y
O23 Y2 N23 C26 -115.6(6) y
O25 Y2 N23 C26 105.0(5) y
O21 Y2 N23 C22 -30.7(6) y
O26 Y2 N23 C22 -132.7(6) y
O24 Y2 N23 C22 139.2(6) y
O28 Y2 N23 C22 168.9(5) y
O27 Y2 N23 C22 22.6(7) y
O23 Y2 N23 C22 62.3(6) y
O25 Y2 N23 C22 -77.1(6) y
O21 N21 C21 N22 -175.3(7) y
C27 N21 C21 N22 0.8(10) y
O21 N21 C21 C22 1.7(13) y
C27 N21 C21 C22 177.8(8) y
O22 N22 C21 N21 -177.7(8) y
C28 N22 C21 N21 0.7(9) y
O22 N22 C21 C22 5.3(13) y
C28 N22 C21 C22 -176.4(7) y
C26 N23 C22 C23 1.0(11) y
Y2 N23 C22 C23 -176.9(6) y
C26 N23 C22 C21 -177.8(7) y
Y2 N23 C22 C21 4.4(9) y
N21 C21 C22 N23 22.2(12) y
N22 C21 C22 N23 -161.3(7) y
N21 C21 C22 C23 -156.6(8) y
N22 C21 C22 C23 19.9(12) y
N23 C22 C23 C24 -0.8(12) y
C21 C22 C23 C24 177.9(8) y
C22 C23 C24 C25 1.0(13) y
C23 C24 C25 C26 -1.4(13) y
C22 N23 C26 C25 -1.4(12) y
Y2 N23 C26 C25 176.7(6) y
C24 C25 C26 N23 1.6(13) y
O21 N21 C27 C28 174.5(8) y
C21 N21 C27 C28 -1.9(11) y
O21 N21 C27 C410 -21.7(15) y
C21 N21 C27 C410 161.9(12) y
O21 N21 C27 C29 26.1(14) y
C21 N21 C27 C29 -150.3(10) y
O21 N21 C27 C49 82.7(11) y
C21 N21 C27 C49 -93.7(11) y
O21 N21 C27 C210 -81.1(10) y
C21 N21 C27 C210 102.6(10) y
C410 C27 C28 N22 -152.9(18) y
N21 C27 C28 N22 2.0(10) y
C29 C27 C28 N22 144.5(12) y
C49 C27 C28 N22 95.5(9) y
C210 C27 C28 N22 -101.9(8) y
C410 C27 C28 C411 59(3) y
N21 C27 C28 C411 -146.5(14) y
C29 C27 C28 C411 -4(2) y
C49 C27 C28 C411 -53.0(17) y
C210 C27 C28 C411 109.5(16) y
C410 C27 C28 C211 -12(3) y
N21 C27 C28 C211 143.3(11) y
C29 C27 C28 C211 -74.3(19) y
C49 C27 C28 C211 -123.3(13) y
C210 C27 C28 C211 39.3(14) y
C410 C27 C28 C212 105(2) y
N21 C27 C28 C212 -100.0(9) y
C29 C27 C28 C212 42.5(15) y
C49 C27 C28 C212 -6.5(10) y
C210 C27 C28 C212 156.0(9) y
C410 C27 C28 C412 -58(2) y
N21 C27 C28 C412 97.3(10) y
C29 C27 C28 C412 -120.2(15) y
C49 C27 C28 C412 -169.2(11) y
C210 C27 C28 C412 -6.7(10) y
O22 N22 C28 C27 176.6(8) y
C21 N22 C28 C27 -1.8(10) y
O22 N22 C28 C411 -26.8(15) y
C21 N22 C28 C411 154.7(12) y
O22 N22 C28 C211 30.1(13) y
C21 N22 C28 C211 -148.4(10) y
O22 N22 C28 C212 -80.1(11) y
C21 N22 C28 C212 101.4(9) y
O22 N22 C28 C412 82.3(11) y
C21 N22 C28 C412 -96.2(10) y
Y2 O23 C214 C215 6.4(17) y
Y2 O23 C214 C213 -172.4(6) y
F43 C213 C214 O23 -169.8(12) y
F21 C213 C214 O23 -51.4(18) y
F23 C213 C214 O23 82.9(16) y
F42 C213 C214 O23 53.7(16) y
F22 C213 C214 O23 -167.7(15) y
F41 C213 C214 O23 -55.1(12) y
F43 C213 C214 C215 11.2(17) y
F21 C213 C214 C215 129.6(16) y
F23 C213 C214 C215 -96.1(16) y
F42 C213 C214 C215 -125.2(13) y
F22 C213 C214 C215 13.4(18) y
F41 C213 C214 C215 126.0(11) y
O23 C214 C215 C216 -1.3(17) y
C213 C214 C215 C216 177.5(9) y
Y2 O24 C216 C215 1.0(13) y
Y2 O24 C216 C217 179.2(5) y
C214 C215 C216 O24 -2.5(15) y
C214 C215 C216 C217 179.4(8) y
O24 C216 C217 F25 45.7(9) y
C215 C216 C217 F25 -136.0(8) y
O24 C216 C217 F24 -71.8(9) y
C215 C216 C217 F24 106.5(9) y
O24 C216 C217 F26 166.9(7) y
C215 C216 C217 F26 -14.8(11) y
Y2 O25 C219 C220 -17.6(14) y
Y2 O25 C219 C218 162.2(6) y
F48 C218 C219 O25 5.2(15) y
F47 C218 C219 O25 -129.0(11) y
F28 C218 C219 O25 -159.7(16) y
F29 C218 C219 O25 75.5(16) y
F27 C218 C219 O25 -39.3(15) y
F49 C218 C219 O25 118.6(10) y
F48 C218 C219 C220 -175.0(11) y
F47 C218 C219 C220 50.8(14) y
F28 C218 C219 C220 20.2(19) y
F29 C218 C219 C220 -104.6(15) y
F27 C218 C219 C220 140.6(13) y
F49 C218 C219 C220 -61.5(11) y
O25 C219 C220 C221 -2.0(14) y
C218 C219 C220 C221 178.1(8) y
Y2 O26 C221 C220 18.0(12) y
Y2 O26 C221 C222 -158.3(5) y
C219 C220 C221 O26 2.4(13) y
C219 C220 C221 C222 178.5(8) y
O26 C221 C222 F212 62.1(8) y
C220 C221 C222 F212 -114.5(8) y
O26 C221 C222 F211 -55.6(9) y
C220 C221 C222 F211 127.8(8) y
O26 C221 C222 F210 -176.8(7) y
C220 C221 C222 F210 6.5(11) y
Y2 O27 C224 C225 -21.1(14) y
Y2 O27 C224 C223 158.1(6) y
F413 C223 C224 O27 51.2(14) y
F215 C223 C224 O27 143.4(13) y
F414 C223 C224 O27 -69.3(16) y
F214 C223 C224 O27 -77.7(14) y
F415 C223 C224 O27 -177.2(11) y
F213 C223 C224 O27 33.5(12) y
F413 C223 C224 C225 -129.5(13) y
F215 C223 C224 C225 -37.3(15) y
F414 C223 C224 C225 110.0(15) y
F214 C223 C224 C225 101.6(14) y
F415 C223 C224 C225 2.1(14) y
F213 C223 C224 C225 -147.2(10) y
O27 C224 C225 C226 -0.2(14) y
C223 C224 C225 C226 -179.4(8) y
Y2 O28 C226 C225 15.5(12) y
Y2 O28 C226 C227 -167.0(5) y
C224 C225 C226 O28 3.1(13) y
C224 C225 C226 C227 -174.4(8) y
O28 C226 C227 F416 22.7(13) y
C225 C226 C227 F416 -159.5(11) y
O28 C226 C227 F417 154.8(10) y
C225 C226 C227 F417 -27.4(12) y
O28 C226 C227 F217 -179.4(11) y
C225 C226 C227 F217 -1.5(15) y
O28 C226 C227 F216 51.3(12) y
C225 C226 C227 F216 -130.9(11) y
O28 C226 C227 F418 -95.2(10) y
C225 C226 C227 F418 82.6(11) y
O28 C226 C227 F218 -59.9(11) y
C225 C226 C227 F218 117.9(10) y
C31 C32 C33 C34 -179(2) y
C32 C33 C34 C35 179(2) y
C33 C34 C35 C36 -177(2) y
C34 C35 C36 C37 176.4(19) y
C41 C42 C43 C44 -174(4) y
C42 C43 C44 C45 177(3) y
C43 C44 C45 C46 -171(3) y
C44 C45 C46 C47 177(3) y
