#------------------------------------------------------------------------------
#$Date: 2019-11-17 12:16:55 +0200 (Sun, 17 Nov 2019) $
#$Revision: 229824 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/65/7046590.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_7046590
loop_
_publ_author_name
'Hickson, James R.'
'Horsewill, Samuel J.'
'Bamforth, Christopher'
'McGuire, Jake'
'Wilson, Claire'
'Sproules, Stephen'
'Farnaby, Joy H.'
_publ_section_title
;
 The modular synthesis of rare earth-transition metal heterobimetallic
 complexes utilizing a redox-active ligand.
;
_journal_issue                   31
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10692
_journal_page_last               10701
_journal_paper_doi               10.1039/c8dt01262h
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         'C27 H9 F18 N2 O8 Y, C7 H8'
_chemical_formula_sum            'C34 H17 F18 N2 O8 Y'
_chemical_formula_weight         1012.41
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2018-03-22
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2018-03-26 deposited with the CCDC.
2018-06-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.679(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.9792(9)
_cell_length_b                   16.4628(13)
_cell_length_c                   17.8859(13)
_cell_measurement_reflns_used    9995
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      2.474
_cell_volume                     3713.4(5)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       'APEX3 Ver. 2016.9-0 (Bruker-AXS, 2016)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100
_diffrn_detector                 'charge integrating pixel array detector'
_diffrn_detector_area_resol_mean 7.4074
_diffrn_detector_type            'Bruker PHOTON II'
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_collimation    'focusing mirrors'
_diffrn_radiation_monochromator  'multilayer mirror optics'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0321
_diffrn_reflns_av_unetI/netI     0.0357
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            31693
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.480
_diffrn_reflns_theta_min         2.344
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_type              'INCOATEC I\ms 3.0'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.716
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5704
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1250 before and 0.0517 after correction. The Ratio of minimum to maximum transmission is 0.7650. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.811
_exptl_crystal_description       plate
_exptl_crystal_F_000             2000
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.833
_refine_diff_density_min         -0.872
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     617
_refine_ls_number_reflns         8274
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0661
_refine_ls_R_factor_gt           0.0510
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0590P)²+10.0430P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1365
_refine_ls_wR_factor_ref         0.1437
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6690
_reflns_number_total             8274
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8dt01262h2.cif
_cod_data_source_block           1b
_cod_depositor_comments
'Adding full bibliography for 7046585--7046591.cif.'
_cod_original_cell_volume        3713.3(5)
_cod_database_code               7046590
_shelx_shelxl_version_number     2016/6
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 F3-C13 = F2A-C13 = F2-C13 = F3A-C13 = F1A-C13 = F1-C13 = F15A-C23 = F13A-C23 =
  F14A-C23 = F14-C23 = F13-C23 = F15-C23 = F16-C27A = F16-C27 = F18-C27 = F17A-
 C27A = F17-C27 = F18A-C27A = F9-C18 = F8A-C18 = F8-C18 = F7A-C18 = F7-C18 =
 F9A-C18
 1.336 with sigma of 0.02
 F14A-F15A \\sim F15-F13 \\sim F13A-F15A \\sim F13-F14
 with sigma of 0.02
3. Others
 Fixed Sof: F1(0.8) F2(0.8) F3(0.8) F7(0.8) F8(0.8) F9(0.8) F13(0.8) F14(0.8)
 F15(0.8) F17(0.8) F18(0.8) C27(0.8) F1A(0.2) F2A(0.2) F3A(0.2) F7A(0.2)
 F8A(0.2) F9A(0.2) F13A(0.2) F14A(0.2) F15A(0.2) F17A(0.2) F18A(0.2) C27A(0.2)
4.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C8(H8), C9(H9), C10(H10), C15(H15), C20(H20),
 C25(H25), C3T(H3T), C4T(H4T), C5T(H5T), C6T(H6T), C7T(H7T)
4.b Idealised Me refined as rotating group:
 C1T(H1TA,H1TB,H1TC)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Y1 Y 0.30112(3) 0.76542(2) 0.25659(2) 0.02152(11) Uani 1 1 d . . . .
F1 F 0.4761(4) 0.6703(3) 0.5145(2) 0.0550(10) Uani 0.8 1 d D P A 1
F2 F 0.5400(4) 0.7895(2) 0.5291(2) 0.0466(10) Uani 0.8 1 d D P A 1
F3 F 0.6385(3) 0.6893(3) 0.51436(18) 0.0542(10) Uani 0.8 1 d D P A 1
F4 F 0.6139(2) 0.64195(16) 0.19527(17) 0.0462(7) Uani 1 1 d . . . .
F5 F 0.73836(18) 0.69528(16) 0.28244(15) 0.0406(6) Uani 1 1 d . . . .
F6 F 0.65151(19) 0.76819(15) 0.18917(15) 0.0384(6) Uani 1 1 d . . . .
F7 F 0.3042(4) 0.9288(2) 0.0331(2) 0.0537(11) Uani 0.8 1 d D P B 1
F8 F 0.3275(4) 1.0419(3) 0.0912(2) 0.0688(14) Uani 0.8 1 d D P B 1
F9 F 0.1711(3) 0.9998(3) 0.0422(2) 0.0590(11) Uani 0.8 1 d D P B 1
F10 F 0.1331(2) 1.07266(16) 0.30314(17) 0.0521(7) Uani 1 1 d . . . .
F11 F 0.2750(2) 1.03930(15) 0.38648(15) 0.0443(6) Uani 1 1 d . . . .
F12 F 0.1317(2) 0.97091(16) 0.37863(15) 0.0451(7) Uani 1 1 d . . . .
F13 F 0.0401(3) 0.7663(2) 0.4324(2) 0.0552(10) Uani 0.8 1 d D P C 1
F14 F 0.1124(3) 0.6516(2) 0.43760(19) 0.0484(9) Uani 0.8 1 d D P C 1
F15 F -0.0500(3) 0.6640(5) 0.3738(3) 0.0533(14) Uani 0.8 1 d D P C 1
F16 F -0.1446(2) 0.7873(2) 0.12680(17) 0.0591(9) Uani 1 1 d D . . .
F17 F -0.0310(3) 0.8414(3) 0.0754(2) 0.0467(9) Uani 0.8 1 d D P D 1
F18 F -0.0546(3) 0.7129(2) 0.06681(19) 0.0504(9) Uani 0.8 1 d D P D 1
O1 O 0.4396(3) 0.44834(19) 0.04281(19) 0.0448(8) Uani 1 1 d . . . .
O2 O 0.5270(3) 0.40232(17) 0.19070(19) 0.0423(7) Uani 1 1 d . . . .
O3 O 0.4129(2) 0.75408(15) 0.37997(15) 0.0252(5) Uani 1 1 d . . . .
O4 O 0.4707(2) 0.74847(15) 0.23865(16) 0.0267(6) Uani 1 1 d . . . .
O5 O 0.3056(2) 0.86598(15) 0.16569(15) 0.0265(6) Uani 1 1 d . . . .
O6 O 0.2505(2) 0.88271(15) 0.30782(15) 0.0273(6) Uani 1 1 d . . . .
O7 O 0.1837(2) 0.72058(16) 0.32827(16) 0.0283(6) Uani 1 1 d . . . .
O8 O 0.1296(2) 0.77474(17) 0.17825(16) 0.0295(6) Uani 1 1 d . . . .
N1 N 0.2955(2) 0.68159(18) 0.13912(17) 0.0241(6) Uani 1 1 d . . . .
N2 N 0.3383(3) 0.61410(19) 0.27933(19) 0.0265(7) Uani 1 1 d . . . .
C1 C 0.2649(3) 0.7128(2) 0.0678(2) 0.0291(8) Uani 1 1 d . . . .
H1 H 0.227852 0.761616 0.061582 0.035 Uiso 1 1 calc R . . .
C2 C 0.2853(3) 0.6761(2) 0.0032(2) 0.0299(8) Uani 1 1 d . . . .
H2 H 0.262036 0.699652 -0.045119 0.036 Uiso 1 1 calc R . . .
C3 C 0.3408(3) 0.6041(2) 0.0119(2) 0.0308(8) Uani 1 1 d . . . .
H3 H 0.357923 0.579170 -0.030184 0.037 Uiso 1 1 calc R . . .
C4 C 0.3708(3) 0.5695(2) 0.0842(2) 0.0276(8) Uani 1 1 d . . . .
C5 C 0.4261(3) 0.4896(2) 0.0958(2) 0.0321(9) Uani 1 1 d . . . .
C6 C 0.4646(3) 0.4586(2) 0.1779(2) 0.0309(8) Uani 1 1 d . . . .
C7 C 0.4247(3) 0.4990(2) 0.2392(2) 0.0284(8) Uani 1 1 d . . . .
C8 C 0.4394(3) 0.4646(2) 0.3117(3) 0.0351(9) Uani 1 1 d . . . .
H8 H 0.475059 0.415531 0.322980 0.042 Uiso 1 1 calc R . . .
C9 C 0.4001(4) 0.5045(2) 0.3669(3) 0.0363(9) Uani 1 1 d . . . .
H9 H 0.406289 0.481864 0.415398 0.044 Uiso 1 1 calc R . . .
C10 C 0.3511(3) 0.5795(2) 0.3484(2) 0.0310(8) Uani 1 1 d . . . .
H10 H 0.326040 0.606793 0.386061 0.037 Uiso 1 1 calc R . . .
C11 C 0.3714(3) 0.5734(2) 0.2245(2) 0.0251(7) Uani 1 1 d . . . .
C12 C 0.3467(3) 0.6096(2) 0.1466(2) 0.0232(7) Uani 1 1 d . . . .
C13 C 0.5441(3) 0.7226(2) 0.4912(2) 0.0333(9) Uani 1 1 d D . . .
C14 C 0.5087(3) 0.7350(2) 0.4044(2) 0.0278(8) Uani 1 1 d . . . .
C15 C 0.5836(3) 0.7211(2) 0.3614(2) 0.0294(8) Uani 1 1 d . . . .
H15 H 0.652186 0.706332 0.386441 0.035 Uiso 1 1 calc R . . .
C16 C 0.5577(3) 0.7289(2) 0.2817(2) 0.0241(7) Uani 1 1 d . . . .
C17 C 0.6419(3) 0.7086(2) 0.2372(2) 0.0302(8) Uani 1 1 d . . . .
C18 C 0.2675(3) 0.9769(2) 0.0796(2) 0.0314(9) Uani 1 1 d D . . .
C19 C 0.2656(3) 0.9358(2) 0.1565(2) 0.0262(8) Uani 1 1 d . . . .
C20 C 0.2232(3) 0.9809(2) 0.2076(2) 0.0301(8) Uani 1 1 d . . . .
H20 H 0.194696 1.031912 0.192905 0.036 Uiso 1 1 calc R . . .
C21 C 0.2226(3) 0.9516(2) 0.2801(2) 0.0274(8) Uani 1 1 d . . . .
C22 C 0.1888(4) 1.0096(2) 0.3373(3) 0.0365(10) Uani 1 1 d . . . .
C23 C 0.0457(4) 0.6962(3) 0.3895(3) 0.0497(12) Uani 1 1 d D . . .
C24 C 0.0846(3) 0.7207(2) 0.3189(2) 0.0299(8) Uani 1 1 d . . . .
C25 C 0.0087(3) 0.7414(3) 0.2539(3) 0.0346(9) Uani 1 1 d . . . .
H25 H -0.062633 0.739470 0.254621 0.041 Uiso 1 1 calc R . . .
C26 C 0.0376(3) 0.7653(3) 0.1870(2) 0.0301(8) Uani 1 1 d . . . .
C27 C -0.0503(4) 0.7760(3) 0.1140(3) 0.0298(11) Uani 0.8 1 d D P D 1
F1A F 0.5282(17) 0.6506(10) 0.5117(12) 0.069(6) Uiso 0.2 1 d D P A 2
F2A F 0.6490(12) 0.7411(12) 0.5166(11) 0.065(5) Uiso 0.2 1 d D P A 2
F3A F 0.5018(17) 0.7717(12) 0.5323(13) 0.063(7) Uiso 0.2 1 d D P A 2
F7A F 0.2405(18) 0.9262(12) 0.0229(11) 0.077(7) Uiso 0.2 1 d D P B 2
F8A F 0.2162(14) 1.0459(9) 0.0659(10) 0.061(4) Uiso 0.2 1 d D P B 2
F9A F 0.3666(11) 0.9961(12) 0.0747(11) 0.064(5) Uiso 0.2 1 d D P B 2
F13A F 0.0915(13) 0.7069(12) 0.4535(8) 0.062(4) Uiso 0.2 1 d D P C 2
F14A F 0.0719(15) 0.6043(9) 0.3897(11) 0.075(5) Uiso 0.2 1 d D P C 2
F15A F -0.0584(12) 0.6867(18) 0.375(2) 0.068(11) Uiso 0.2 1 d D P C 2
F17A F -0.026(2) 0.8016(18) 0.0556(14) 0.101(10) Uiso 0.2 1 d D P D 2
F18A F -0.0363(18) 0.9023(12) 0.1252(13) 0.095(6) Uiso 0.2 1 d D P D 2
C27A C -0.0485(16) 0.8217(14) 0.1205(15) 0.048(6) Uiso 0.2 1 d D P D 2
C1T C 0.1037(6) 0.4894(4) 0.2903(4) 0.0756(18) Uani 1 1 d . . . .
H1TA H 0.110515 0.546097 0.303074 0.113 Uiso 1 1 calc GR . . .
H1TB H 0.153107 0.458794 0.328362 0.113 Uiso 1 1 calc GR . . .
H1TC H 0.032807 0.471774 0.289148 0.113 Uiso 1 1 calc GR . . .
C2T C 0.1268(4) 0.4760(3) 0.2117(3) 0.0505(12) Uani 1 1 d . . . .
C3T C 0.1009(4) 0.5328(3) 0.1533(4) 0.0570(15) Uani 1 1 d . . . .
H3T H 0.073227 0.582849 0.162682 0.068 Uiso 1 1 calc R . . .
C4T C 0.1161(4) 0.5155(4) 0.0813(4) 0.0595(16) Uani 1 1 d . . . .
H4T H 0.097457 0.553551 0.041986 0.071 Uiso 1 1 calc R . . .
C5T C 0.1582(5) 0.4428(4) 0.0674(4) 0.0651(16) Uani 1 1 d . . . .
H5T H 0.167677 0.431060 0.018574 0.078 Uiso 1 1 calc R . . .
C6T C 0.1861(5) 0.3878(4) 0.1247(4) 0.0679(17) Uani 1 1 d . . . .
H6T H 0.216288 0.338684 0.115450 0.082 Uiso 1 1 calc R . . .
C7T C 0.1703(4) 0.4038(3) 0.1965(4) 0.0597(15) Uani 1 1 d . . . .
H7T H 0.189355 0.365133 0.235257 0.072 Uiso 1 1 calc R . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
Y Y -2.7962 3.5667 '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_3
O3 Y1 O2 62.55(9) 2_655
O3 Y1 N1 129.46(9) .
O3 Y1 N2 73.77(9) .
O4 Y1 O2 59.94(9) 2_655
O4 Y1 O3 73.97(9) .
O4 Y1 O5 78.89(9) .
O4 Y1 O7 143.59(9) .
O4 Y1 O8 136.59(10) .
O4 Y1 N1 69.92(10) .
O4 Y1 N2 75.77(9) .
O5 Y1 O2 64.43(9) 2_655
O5 Y1 O3 126.95(9) .
O5 Y1 O7 137.38(9) .
O5 Y1 O8 73.30(10) .
O5 Y1 N1 78.84(9) .
O5 Y1 N2 140.31(10) .
O6 Y1 O2 61.93(9) 2_655
O6 Y1 O3 82.14(9) .
O6 Y1 O4 121.82(9) .
O6 Y1 O5 74.82(9) .
O6 Y1 O7 76.18(9) .
O6 Y1 O8 82.09(10) .
O6 Y1 N1 147.59(10) .
O6 Y1 N2 144.85(10) .
O7 Y1 O2 124.75(9) 2_655
O7 Y1 O3 78.28(9) .
O7 Y1 O8 72.35(9) .
O7 Y1 N1 113.24(10) .
O7 Y1 N2 74.16(10) .
O8 Y1 O2 129.65(9) 2_655
O8 Y1 O3 149.21(9) .
O8 Y1 N1 72.44(10) .
O8 Y1 N2 106.09(10) .
N1 Y1 O2 121.55(9) 2_655
N1 Y1 N2 64.02(10) .
N2 Y1 O2 123.78(9) 2_655
C14 O3 Y1 133.5(3) .
C16 O4 Y1 134.1(2) .
C19 O5 Y1 131.6(2) .
C21 O6 Y1 133.1(2) .
C24 O7 Y1 135.1(3) .
C26 O8 Y1 135.9(3) .
C1 N1 Y1 122.0(2) .
C1 N1 C12 117.2(3) .
C12 N1 Y1 119.1(2) .
C10 N2 Y1 122.8(3) .
C10 N2 C11 118.2(3) .
C11 N2 Y1 116.9(2) .
N1 C1 H1 118.2 .
N1 C1 C2 123.6(4) .
C2 C1 H1 118.2 .
C1 C2 H2 120.7 .
C3 C2 C1 118.6(4) .
C3 C2 H2 120.7 .
C2 C3 H3 120.5 .
C2 C3 C4 119.0(4) .
C4 C3 H3 120.5 .
C3 C4 C5 121.0(4) .
C3 C4 C12 119.1(4) .
C12 C4 C5 119.9(4) .
O1 C5 C4 122.7(4) .
O1 C5 C6 119.4(4) .
C4 C5 C6 117.9(3) .
O2 C6 C5 119.2(4) .
O2 C6 C7 122.6(4) .
C7 C6 C5 118.1(3) .
C8 C7 C6 121.1(4) .
C8 C7 C11 119.0(4) .
C11 C7 C6 119.9(4) .
C7 C8 H8 120.5 .
C9 C8 C7 118.9(4) .
C9 C8 H8 120.5 .
C8 C9 H9 120.7 .
C8 C9 C10 118.5(4) .
C10 C9 H9 120.7 .
N2 C10 C9 123.2(4) .
N2 C10 H10 118.4 .
C9 C10 H10 118.4 .
N2 C11 C7 122.0(4) .
N2 C11 C12 116.9(3) .
C7 C11 C12 121.1(3) .
N1 C12 C4 122.3(3) .
N1 C12 C11 116.0(3) .
C4 C12 C11 121.6(3) .
F1 C13 C14 109.5(3) .
F2 C13 F1 105.5(4) .
F2 C13 F3 109.8(4) .
F2 C13 C14 112.2(3) .
F3 C13 F1 105.1(4) .
F3 C13 C14 114.2(4) .
F1A C13 C14 112.8(10) .
F1A C13 F2A 109.2(13) .
F1A C13 F3A 107.3(14) .
F2A C13 C14 110.2(9) .
F3A C13 C14 115.3(12) .
F3A C13 F2A 101.2(13) .
O3 C14 C13 115.0(3) .
O3 C14 C15 127.7(4) .
C15 C14 C13 117.3(3) .
C14 C15 H15 119.3 .
C16 C15 C14 121.3(4) .
C16 C15 H15 119.3 .
O4 C16 C15 128.3(4) .
O4 C16 C17 112.8(3) .
C15 C16 C17 118.8(3) .
F4 C17 F5 107.3(3) .
F4 C17 C16 109.8(3) .
F5 C17 C16 113.7(3) .
F6 C17 F4 107.4(3) .
F6 C17 F5 107.2(3) .
F6 C17 C16 111.2(3) .
F7 C18 F9 106.9(4) .
F7 C18 C19 112.6(3) .
F8 C18 F7 107.5(4) .
F8 C18 F9 107.6(4) .
F8 C18 C19 110.6(3) .
F9 C18 C19 111.3(3) .
F7A C18 C19 111.0(11) .
F7A C18 F8A 112.3(13) .
F7A C18 F9A 100.7(13) .
F8A C18 C19 115.7(8) .
F8A C18 F9A 103.6(12) .
F9A C18 C19 112.3(8) .
O5 C19 C18 115.2(3) .
O5 C19 C20 128.3(4) .
C20 C19 C18 116.5(3) .
C19 C20 H20 119.3 .
C21 C20 C19 121.4(3) .
C21 C20 H20 119.3 .
O6 C21 C20 128.3(4) .
O6 C21 C22 113.5(3) .
C20 C21 C22 118.1(3) .
F10 C22 F11 107.2(4) .
F10 C22 C21 112.9(4) .
F11 C22 C21 109.7(3) .
F12 C22 F10 108.4(3) .
F12 C22 F11 107.4(4) .
F12 C22 C21 110.9(3) .
F13 C23 C24 107.9(4) .
F14 C23 F13 102.6(4) .
F14 C23 F15 111.2(6) .
F14 C23 C24 113.6(4) .
F15 C23 F13 106.3(5) .
F15 C23 C24 114.2(5) .
C24 C23 F14A 98.3(8) .
F13A C23 C24 125.4(9) .
F13A C23 F14A 94.9(13) .
F13A C23 F15A 117.8(16) .
F15A C23 C24 113.2(17) .
F15A C23 F14A 95.7(12) .
O7 C24 C23 114.8(4) .
O7 C24 C25 128.1(4) .
C25 C24 C23 117.1(4) .
C24 C25 H25 119.6 .
C24 C25 C26 120.8(4) .
C26 C25 H25 119.6 .
O8 C26 C25 127.0(4) .
O8 C26 C27 114.8(4) .
O8 C26 C27A 109.5(7) .
C25 C26 C27 118.0(4) .
C25 C26 C27A 119.3(7) .
F16 C27 F17 105.9(4) .
F16 C27 F18 108.7(4) .
F16 C27 C26 113.9(4) .
F17 C27 C26 110.0(4) .
F18 C27 F17 106.7(5) .
F18 C27 C26 111.3(4) .
F16 C27A C26 100.0(14) .
F17A C27A F16 111(2) .
F17A C27A C26 104(2) .
F17A C27A F18A 105(2) .
F18A C27A F16 119.4(19) .
F18A C27A C26 116.6(18) .
H1TA C1T H1TB 109.5 .
H1TA C1T H1TC 109.5 .
H1TB C1T H1TC 109.5 .
C2T C1T H1TA 109.5 .
C2T C1T H1TB 109.5 .
C2T C1T H1TC 109.5 .
C3T C2T C1T 122.2(5) .
C7T C2T C1T 119.4(6) .
C7T C2T C3T 118.3(5) .
C2T C3T H3T 119.9 .
C4T C3T C2T 120.2(5) .
C4T C3T H3T 119.9 .
C3T C4T H4T 119.9 .
C5T C4T C3T 120.3(5) .
C5T C4T H4T 119.9 .
C4T C5T H5T 120.1 .
C6T C5T C4T 119.8(6) .
C6T C5T H5T 120.1 .
C5T C6T H6T 119.7 .
C5T C6T C7T 120.6(6) .
C7T C6T H6T 119.7 .
C2T C7T C6T 120.8(5) .
C2T C7T H7T 119.6 .
C6T C7T H7T 119.6 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Y1 O2 3.155(3) 2_655
Y1 O3 2.344(3) .
Y1 O4 2.316(3) .
Y1 O5 2.331(2) .
Y1 O6 2.299(3) .
Y1 O7 2.332(3) .
Y1 O8 2.338(3) .
Y1 N1 2.501(3) .
Y1 N2 2.552(3) .
F1 C13 1.367(5) .
F2 C13 1.301(5) .
F3 C13 1.317(5) .
F4 C17 1.331(5) .
F5 C17 1.338(5) .
F6 C17 1.329(5) .
F7 C18 1.316(5) .
F8 C18 1.310(5) .
F9 C18 1.326(5) .
F10 C22 1.328(5) .
F11 C22 1.341(5) .
F12 C22 1.327(5) .
F13 C23 1.397(6) .
F14 C23 1.295(6) .
F15 C23 1.318(6) .
F16 C27 1.311(5) .
F16 C27A 1.398(17) .
F17 C27 1.333(6) .
F18 C27 1.332(6) .
O1 C5 1.213(5) .
O2 C6 1.216(5) .
O3 C14 1.256(5) .
O4 C16 1.249(5) .
O5 C19 1.257(4) .
O6 C21 1.256(4) .
O7 C24 1.257(5) .
O8 C26 1.251(5) .
N1 C1 1.345(5) .
N1 C12 1.350(5) .
N2 C10 1.335(5) .
N2 C11 1.340(5) .
C1 H1 0.9300 .
C1 C2 1.384(5) .
C2 H2 0.9300 .
C2 C3 1.377(6) .
C3 H3 0.9300 .
C3 C4 1.382(6) .
C4 C5 1.488(5) .
C4 C12 1.394(5) .
C5 C6 1.524(6) .
C6 C7 1.476(6) .
C7 C8 1.387(6) .
C7 C11 1.401(5) .
C8 H8 0.9300 .
C8 C9 1.380(6) .
C9 H9 0.9300 .
C9 C10 1.391(6) .
C10 H10 0.9300 .
C11 C12 1.479(5) .
C13 C14 1.525(6) .
C13 F1A 1.271(15) .
C13 F2A 1.364(14) .
C13 F3A 1.299(16) .
C14 C15 1.394(6) .
C15 H15 0.9300 .
C15 C16 1.390(5) .
C16 C17 1.533(5) .
C18 C19 1.538(5) .
C18 F7A 1.297(15) .
C18 F8A 1.309(13) .
C18 F9A 1.347(14) .
C19 C20 1.388(5) .
C20 H20 0.9300 .
C20 C21 1.385(5) .
C21 C22 1.538(6) .
C23 C24 1.521(6) .
C23 F13A 1.171(13) .
C23 F14A 1.550(14) .
C23 F15A 1.323(16) .
C24 C25 1.378(6) .
C25 H25 0.9300 .
C25 C26 1.391(6) .
C26 C27 1.528(6) .
C26 C27A 1.70(3) .
F17A C27A 1.303(18) .
F18A C27A 1.338(18) .
C1T H1TA 0.9600 .
C1T H1TB 0.9600 .
C1T H1TC 0.9600 .
C1T C2T 1.522(9) .
C2T C3T 1.384(8) .
C2T C7T 1.370(8) .
C3T H3T 0.9300 .
C3T C4T 1.378(9) .
C4T H4T 0.9300 .
C4T C5T 1.362(9) .
C5T H5T 0.9300 .
C5T C6T 1.352(9) .
C6T H6T 0.9300 .
C6T C7T 1.373(9) .
C7T H7T 0.9300 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
Y1 O3 C14 C13 -170.6(2)
Y1 O3 C14 C15 6.8(6)
Y1 O4 C16 C15 -9.9(6)
Y1 O4 C16 C17 167.5(2)
Y1 O5 C19 C18 -167.9(2)
Y1 O5 C19 C20 14.3(6)
Y1 O6 C21 C20 -6.6(6)
Y1 O6 C21 C22 176.3(3)
Y1 O7 C24 C23 -170.3(3)
Y1 O7 C24 C25 8.4(7)
Y1 O8 C26 C25 -2.3(7)
Y1 O8 C26 C27 -177.8(3)
Y1 O8 C26 C27A 154.1(8)
Y1 N1 C1 C2 163.1(3)
Y1 N1 C12 C4 -163.1(3)
Y1 N1 C12 C11 19.8(4)
Y1 N2 C10 C9 -161.1(3)
Y1 N2 C11 C7 159.9(3)
Y1 N2 C11 C12 -21.6(4)
F1 C13 C14 O3 51.3(5)
F1 C13 C14 C15 -126.4(4)
F2 C13 C14 O3 -65.5(5)
F2 C13 C14 C15 116.9(5)
F3 C13 C14 O3 168.9(4)
F3 C13 C14 C15 -8.8(6)
F7 C18 C19 O5 4.9(5)
F7 C18 C19 C20 -177.0(4)
F8 C18 C19 O5 -115.5(5)
F8 C18 C19 C20 62.6(5)
F9 C18 C19 O5 124.9(4)
F9 C18 C19 C20 -57.0(5)
F13 C23 C24 O7 88.9(4)
F13 C23 C24 C25 -89.9(5)
F14 C23 C24 O7 -24.1(6)
F14 C23 C24 C25 157.1(4)
F15 C23 C24 O7 -153.2(6)
F15 C23 C24 C25 28.0(8)
O1 C5 C6 O2 15.3(6)
O1 C5 C6 C7 -165.1(4)
O2 C6 C7 C8 -13.2(6)
O2 C6 C7 C11 166.5(4)
O3 C14 C15 C16 1.1(6)
O4 C16 C17 F4 -66.0(4)
O4 C16 C17 F5 173.8(3)
O4 C16 C17 F6 52.8(4)
O5 C19 C20 C21 1.2(7)
O6 C21 C22 F10 -162.6(4)
O6 C21 C22 F11 77.8(4)
O6 C21 C22 F12 -40.7(5)
O7 C24 C25 C26 0.7(7)
O8 C26 C27 F16 -163.0(4)
O8 C26 C27 F17 -44.3(6)
O8 C26 C27 F18 73.7(5)
O8 C26 C27A F16 165.5(9)
O8 C26 C27A F17A 50.9(18)
O8 C26 C27A F18A -64.2(19)
N1 C1 C2 C3 -0.6(6)
N2 C11 C12 N1 1.8(5)
N2 C11 C12 C4 -175.4(3)
C1 N1 C12 C4 2.2(5)
C1 N1 C12 C11 -175.0(3)
C1 C2 C3 C4 2.3(6)
C2 C3 C4 C5 176.8(4)
C2 C3 C4 C12 -1.8(6)
C3 C4 C5 O1 -6.2(6)
C3 C4 C5 C6 175.2(4)
C3 C4 C12 N1 -0.5(6)
C3 C4 C12 C11 176.5(3)
C4 C5 C6 O2 -165.9(4)
C4 C5 C6 C7 13.6(5)
C5 C4 C12 N1 -179.1(3)
C5 C4 C12 C11 -2.1(5)
C5 C6 C7 C8 167.3(4)
C5 C6 C7 C11 -13.0(5)
C6 C7 C8 C9 -179.7(4)
C6 C7 C11 N2 -176.7(3)
C6 C7 C11 C12 4.9(5)
C7 C8 C9 C10 -2.6(6)
C7 C11 C12 N1 -179.7(3)
C7 C11 C12 C4 3.1(5)
C8 C7 C11 N2 3.0(6)
C8 C7 C11 C12 -175.4(3)
C8 C9 C10 N2 1.3(6)
C10 N2 C11 C7 -4.3(5)
C10 N2 C11 C12 174.2(3)
C11 N2 C10 C9 2.2(6)
C11 C7 C8 C9 0.6(6)
C12 N1 C1 C2 -1.7(6)
C12 C4 C5 O1 172.5(4)
C12 C4 C5 C6 -6.2(5)
C13 C14 C15 C16 178.4(3)
C14 C15 C16 O4 0.4(6)
C14 C15 C16 C17 -176.9(3)
C15 C16 C17 F4 111.8(4)
C15 C16 C17 F5 -8.5(5)
C15 C16 C17 F6 -129.5(4)
C18 C19 C20 C21 -176.6(4)
C19 C20 C21 O6 -5.4(7)
C19 C20 C21 C22 171.6(4)
C20 C21 C22 F10 19.9(6)
C20 C21 C22 F11 -99.7(4)
C20 C21 C22 F12 141.9(4)
C23 C24 C25 C26 179.4(4)
C24 C25 C26 O8 -3.7(7)
C24 C25 C26 C27 171.6(4)
C24 C25 C26 C27A -158.1(9)
C25 C26 C27 F16 21.1(6)
C25 C26 C27 F17 139.8(4)
C25 C26 C27 F18 -102.2(5)
C25 C26 C27A F16 -36.0(15)
C25 C26 C27A F17A -150.6(16)
C25 C26 C27A F18A 94.3(17)
F1A C13 C14 O3 86.9(11)
F1A C13 C14 C15 -90.7(11)
F2A C13 C14 O3 -150.7(10)
F2A C13 C14 C15 31.6(10)
F3A C13 C14 O3 -36.9(11)
F3A C13 C14 C15 145.5(11)
F7A C18 C19 O5 43.6(12)
F7A C18 C19 C20 -138.3(11)
F8A C18 C19 O5 173.1(10)
F8A C18 C19 C20 -8.9(11)
F9A C18 C19 O5 -68.3(10)
F9A C18 C19 C20 109.8(10)
F13A C23 C24 O7 30.2(14)
F13A C23 C24 C25 -148.7(13)
F14A C23 C24 O7 -71.9(8)
F14A C23 C24 C25 109.3(8)
F15A C23 C24 O7 -171.8(13)
F15A C23 C24 C25 9.4(14)
C1T C2T C3T C4T -175.1(5)
C1T C2T C7T C6T 176.0(5)
C2T C3T C4T C5T -1.0(8)
C3T C2T C7T C6T -1.1(8)
C3T C4T C5T C6T -0.6(8)
C4T C5T C6T C7T 1.4(9)
C5T C6T C7T C2T -0.6(9)
C7T C2T C3T C4T 1.8(8)
