#------------------------------------------------------------------------------
#$Date: 2016-03-25 23:37:57 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180047 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/41/7034131.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_7034131
loop_
_publ_author_name
'Sobieray, Miriam'
'Gode, Jens'
'Seidel, Christiane'
'Poß, Marieke'
'Feldmann, Claus'
'Ruschewitz, Uwe'
_publ_section_title
;
 Bright luminescence in lanthanide coordination polymers with
 tetrafluoroterephthalate as a bridging ligand.
;
_journal_issue                   13
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6249
_journal_page_last               6259
_journal_paper_doi               10.1039/c4dt03733b
_journal_volume                  44
_journal_year                    2015
_chemical_formula_sum            'C17 H21 F4 N4 O10 Tm'
_chemical_formula_weight         686.31
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2013-08-28 deposited with the CCDC.
2015-02-20 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 111.459(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   22.007(2)
_cell_length_b                   11.2742(10)
_cell_length_c                   20.484(2)
_cell_measurement_temperature    293(2)
_cell_volume                     4730.0(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.741
_diffrn_measured_fraction_theta_max 0.741
_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  0.0886
_diffrn_reflns_av_sigmaI/netI    0.0514
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            17808
_diffrn_reflns_theta_full        27.22
_diffrn_reflns_theta_max         27.22
_diffrn_reflns_theta_min         2.06
_exptl_absorpt_coefficient_mu    3.842
_exptl_absorpt_correction_T_max  0.5370
_exptl_absorpt_correction_T_min  0.2283
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'X-Red, X-Shape'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.928
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2687
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.30
_refine_diff_density_max         1.395
_refine_diff_density_min         -1.412
_refine_diff_density_rms         0.130
_refine_ls_extinction_coef       0.00158(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     336
_refine_ls_number_reflns         3914
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0325
_refine_ls_R_factor_gt           0.0289
_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)+(0.0504P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0766
_refine_ls_wR_factor_ref         0.0790
_reflns_number_gt                3493
_reflns_number_total             3914
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c4dt03733b2.cif
_cod_data_source_block           ms094
_cod_depositor_comments
'Adding full bibliography for 7034127--7034136.cif.'
_cod_original_sg_symbol_H-M      'C2 /c'
_cod_database_code               7034131
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Tm1 Tm 0.403400(6) 0.462550(12) 0.697793(7) 0.01959(9) Uani 1 1 d .
F3 F 0.42353(17) 0.0802(3) 0.8063(2) 0.0518(8) Uani 1 1 d .
F4 F 0.42210(16) -0.1539(2) 0.8044(2) 0.0548(8) Uani 1 1 d .
F9 F 0.49648(15) 0.6909(2) 0.57872(12) 0.0490(7) Uani 1 1 d .
F10 F 0.54418(13) 0.2877(2) 0.56100(12) 0.0438(6) Uani 1 1 d .
O1 O 0.44530(11) 0.2731(2) 0.72866(15) 0.0296(6) Uani 1 1 d .
O6 O 0.44503(13) -0.3468(2) 0.72344(16) 0.0321(6) Uani 1 1 d .
O7A O 0.50178(15) 0.4641(2) 0.67981(16) 0.0277(6) Uani 1 1 d .
O7B O 0.60271(15) 0.4761(3) 0.68761(17) 0.0418(8) Uani 1 1 d .
O11 O 0.31191(15) 0.5804(3) 0.67372(18) 0.0373(7) Uani 1 1 d .
O14 O 0.31462(16) 0.3423(3) 0.6891(2) 0.0441(8) Uani 1 1 d .
O17 O 0.3520(4) -0.0813(7) 0.5966(4) 0.118(2) Uani 1 1 d .
O21 O 0.3778(2) 0.3495(3) 0.59003(17) 0.0605(11) Uani 1 1 d .
O22 O 0.3552(2) 0.4222(5) 0.48608(17) 0.0650(11) Uani 1 1 d .
O23 O 0.3735(2) 0.5365(3) 0.5767(2) 0.0491(10) Uani 1 1 d .
N11 N 0.22841(17) 0.6987(3) 0.61020(19) 0.0386(8) Uani 1 1 d .
N14 N 0.25432(17) 0.1784(3) 0.6823(2) 0.0375(9) Uani 1 1 d .
N17 N 0.3713(3) 0.0532(5) 0.5252(3) 0.0704(16) Uani 1 1 d .
N20 N 0.36804(19) 0.4354(4) 0.5487(2) 0.0409(9) Uani 1 1 d .
C1 C 0.5000 0.2250(4) 0.7500 0.0226(10) Uani 1 2 d S
C2 C 0.5000 0.0890(4) 0.7500 0.0248(10) Uani 1 2 d S
C3 C 0.4615(2) 0.0242(3) 0.7766(3) 0.0298(9) Uani 1 1 d .
C4 C 0.46066(19) -0.0990(3) 0.7763(2) 0.0309(8) Uani 1 1 d .
C5 C 0.5000 -0.1633(4) 0.7500 0.0264(11) Uani 1 2 d S
C6 C 0.5000 -0.2987(5) 0.7500 0.0278(11) Uani 1 2 d S
C7 C 0.5434(2) 0.4764(3) 0.6523(2) 0.0262(8) Uani 1 1 d .
C8 C 0.52115(18) 0.4888(4) 0.57371(19) 0.0254(7) Uani 1 1 d .
C9 C 0.4978(2) 0.5953(4) 0.54026(19) 0.0306(8) Uani 1 1 d .
C10 C 0.52244(18) 0.3943(3) 0.53147(19) 0.0292(7) Uani 1 1 d .
C11 C 0.2905(2) 0.6656(4) 0.6334(2) 0.0371(9) Uani 1 1 d .
H11 H 0.3194 0.7083 0.6188 0.066(10) Uiso 1 1 calc R
C12 C 0.1810(2) 0.6361(6) 0.6311(3) 0.0586(14) Uani 1 1 d .
H12A H 0.2015 0.5691 0.6596 0.107(7) Uiso 1 1 calc R
H12B H 0.1458 0.6091 0.5901 0.107(7) Uiso 1 1 calc R
H12C H 0.1642 0.6884 0.6575 0.107(7) Uiso 1 1 calc R
C13 C 0.2038(3) 0.7953(5) 0.5607(3) 0.0623(15) Uani 1 1 d .
H13A H 0.2395 0.8335 0.5529 0.107(7) Uiso 1 1 calc R
H13B H 0.1817 0.8516 0.5793 0.107(7) Uiso 1 1 calc R
H13C H 0.1738 0.7645 0.5171 0.107(7) Uiso 1 1 calc R
C14 C 0.3072(2) 0.2328(4) 0.6833(2) 0.0377(10) Uani 1 1 d .
H14 H 0.3411 0.1873 0.6796 0.066(10) Uiso 1 1 calc R
C15 C 0.2487(3) 0.0498(4) 0.6773(3) 0.0522(14) Uani 1 1 d .
H15A H 0.2891 0.0166 0.6778 0.107(7) Uiso 1 1 calc R
H15B H 0.2141 0.0284 0.6344 0.107(7) Uiso 1 1 calc R
H15C H 0.2394 0.0196 0.7164 0.107(7) Uiso 1 1 calc R
C16 C 0.1984(2) 0.2416(5) 0.6846(3) 0.0575(14) Uani 1 1 d .
H16A H 0.2099 0.3230 0.6966 0.107(7) Uiso 1 1 calc R
H16B H 0.1842 0.2063 0.7193 0.107(7) Uiso 1 1 calc R
H16C H 0.1637 0.2375 0.6395 0.107(7) Uiso 1 1 calc R
C17 C 0.3873(4) -0.0331(7) 0.5710(5) 0.085(3) Uani 1 1 d .
H17 H 0.4301 -0.0603 0.5855 0.066(10) Uiso 1 1 calc R
C18 C 0.4182(4) 0.1134(9) 0.5016(6) 0.113(3) Uani 1 1 d .
H18A H 0.4163 0.1972 0.5088 0.107(7) Uiso 1 1 calc R
H18B H 0.4078 0.0977 0.4527 0.107(7) Uiso 1 1 calc R
H18C H 0.4613 0.0848 0.5279 0.107(7) Uiso 1 1 calc R
C19 C 0.3045(3) 0.0970(7) 0.4978(5) 0.086(2) Uani 1 1 d .
H19A H 0.2878 0.0925 0.4475 0.107(7) Uiso 1 1 calc R
H19B H 0.3037 0.1780 0.5120 0.107(7) Uiso 1 1 calc R
H19C H 0.2780 0.0495 0.5157 0.107(7) 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'
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'
Tm Tm -0.3139 5.2483 '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'
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
O11 Tm1 O6 75.91(11) . 1_565
O11 Tm1 O1 144.68(11) . .
O6 Tm1 O1 134.94(9) 1_565 .
O11 Tm1 O7A 138.68(11) . .
O6 Tm1 O7A 73.46(10) 1_565 .
O1 Tm1 O7A 75.53(9) . .
O11 Tm1 O14 71.19(13) . .
O6 Tm1 O14 143.79(11) 1_565 .
O1 Tm1 O14 73.96(10) . .
O7A Tm1 O14 142.68(11) . .
O11 Tm1 O7B 79.41(12) . 2_656
O6 Tm1 O7B 83.02(12) 1_565 2_656
O1 Tm1 O7B 87.20(11) . 2_656
O7A Tm1 O7B 122.82(10) . 2_656
O14 Tm1 O7B 76.54(13) . 2_656
O11 Tm1 O21 102.34(14) . .
O6 Tm1 O21 129.25(12) 1_565 .
O1 Tm1 O21 72.64(12) . .
O7A Tm1 O21 77.28(13) . .
O14 Tm1 O21 73.51(14) . .
O7B Tm1 O21 147.46(12) 2_656 .
O11 Tm1 O23 72.56(13) . .
O6 Tm1 O23 81.52(11) 1_565 .
O1 Tm1 O23 121.20(11) . .
O7A Tm1 O23 76.06(12) . .
O14 Tm1 O23 102.24(14) . .
O7B Tm1 O23 150.52(12) 2_656 .
O21 Tm1 O23 51.38(11) . .
O11 Tm1 O7A 121.95(11) . 2_656
O6 Tm1 O7A 70.45(9) 1_565 2_656
O1 Tm1 O7A 69.29(9) . 2_656
O7A Tm1 O7A 71.85(12) . 2_656
O14 Tm1 O7A 115.52(12) . 2_656
O7B Tm1 O7A 51.13(10) 2_656 2_656
O21 Tm1 O7A 135.58(13) . 2_656
O23 Tm1 O7A 142.06(12) . 2_656
O11 Tm1 C7 100.38(12) . 2_656
O6 Tm1 C7 74.58(11) 1_565 2_656
O1 Tm1 C7 78.00(10) . 2_656
O7A Tm1 C7 97.49(12) . 2_656
O14 Tm1 C7 96.68(14) . 2_656
O7B Tm1 C7 25.36(12) 2_656 2_656
O21 Tm1 C7 150.56(12) . 2_656
O23 Tm1 C7 156.09(12) . 2_656
O7A Tm1 C7 25.80(12) 2_656 2_656
O11 Tm1 N20 87.62(12) . .
O6 Tm1 N20 105.64(12) 1_565 .
O1 Tm1 N20 96.75(12) . .
O7A Tm1 N20 74.85(11) . .
O14 Tm1 N20 87.89(14) . .
O7B Tm1 N20 162.25(12) 2_656 .
O21 Tm1 N20 25.54(12) . .
O23 Tm1 N20 25.85(11) . .
O7A Tm1 N20 146.16(11) 2_656 .
C7 Tm1 N20 171.72(12) 2_656 .
C1 O1 Tm1 137.2(3) . .
C6 O6 Tm1 137.5(3) . 1_545
C7 O7A Tm1 162.4(3) . .
C7 O7A Tm1 88.5(2) . 2_656
Tm1 O7A Tm1 108.14(12) . 2_656
C7 O7B Tm1 98.5(3) . 2_656
C11 O11 Tm1 132.6(3) . .
C14 O14 Tm1 131.4(3) . .
N20 O21 Tm1 97.7(3) . .
N20 O23 Tm1 95.6(3) . .
C11 N11 C12 121.1(4) . .
C11 N11 C13 122.3(4) . .
C12 N11 C13 116.5(4) . .
C14 N14 C16 122.3(4) . .
C14 N14 C15 121.3(4) . .
C16 N14 C15 116.4(4) . .
C17 N17 C19 119.9(7) . .
C17 N17 C18 123.2(8) . .
C19 N17 C18 116.9(7) . .
O22 N20 O21 122.3(5) . .
O22 N20 O23 122.4(5) . .
O21 N20 O23 115.3(4) . .
O22 N20 Tm1 177.7(4) . .
O21 N20 Tm1 56.8(2) . .
O23 N20 Tm1 58.5(2) . .
O1 C1 O1 128.4(5) 2_656 .
O1 C1 C2 115.8(2) 2_656 .
O1 C1 C2 115.8(2) . .
C3 C2 C3 115.8(5) 2_656 .
C3 C2 C1 122.1(2) 2_656 .
C3 C2 C1 122.1(2) . .
F3 C3 C2 120.1(4) . .
F3 C3 C4 117.4(4) . .
C2 C3 C4 122.6(4) . .
F4 C4 C5 120.8(4) . .
F4 C4 C3 118.0(4) . .
C5 C4 C3 121.2(4) . .
C4 C5 C4 116.7(5) 2_656 .
C4 C5 C6 121.7(2) 2_656 .
C4 C5 C6 121.7(2) . .
O6 C6 O6 128.7(5) 2_656 .
O6 C6 C5 115.6(2) 2_656 .
O6 C6 C5 115.6(2) . .
O7B C7 O7A 121.8(4) . .
O7B C7 C8 119.0(4) . .
O7A C7 C8 119.2(4) . .
O7B C7 Tm1 56.2(2) . 2_656
O7A C7 Tm1 65.7(2) . 2_656
C8 C7 Tm1 174.8(3) . 2_656
C10 C8 C9 116.6(3) . .
C10 C8 C7 121.6(4) . .
C9 C8 C7 121.7(4) . .
F9 C9 C10 119.3(4) . 5_666
F9 C9 C8 119.3(3) . .
C10 C9 C8 121.3(4) 5_666 .
F10 C10 C9 118.5(4) . 5_666
F10 C10 C8 119.4(3) . .
C9 C10 C8 122.0(4) 5_666 .
O11 C11 N11 123.2(4) . .
O11 C11 H11 118.4 . .
N11 C11 H11 118.4 . .
N11 C12 H12A 109.5 . .
N11 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
N11 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
N11 C13 H13A 109.5 . .
N11 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
N11 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
O14 C14 N14 123.4(4) . .
O14 C14 H14 118.3 . .
N14 C14 H14 118.3 . .
N14 C15 H15A 109.5 . .
N14 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
N14 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
N14 C16 H16A 109.5 . .
N14 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
N14 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
O17 C17 N17 126.7(9) . .
O17 C17 H17 116.6 . .
N17 C17 H17 116.6 . .
N17 C18 H18A 109.5 . .
N17 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
N17 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
N17 C19 H19A 109.5 . .
N17 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
N17 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Tm1 O11 2.310(3) .
Tm1 O6 2.320(3) 1_565
Tm1 O1 2.321(2) .
Tm1 O7A 2.325(3) .
Tm1 O14 2.331(3) .
Tm1 O7B 2.405(3) 2_656
Tm1 O21 2.430(3) .
Tm1 O23 2.468(4) .
Tm1 O7A 2.610(3) 2_656
Tm1 C7 2.863(4) 2_656
Tm1 N20 2.879(4) .
Tm1 Tm1 3.9998(5) 2_656
F3 C3 1.355(5) .
F4 C4 1.338(5) .
F9 C9 1.342(5) .
F10 C10 1.351(4) .
O1 C1 1.245(3) .
O6 C6 1.254(3) .
O6 Tm1 2.320(2) 1_545
O7A C7 1.247(6) .
O7A Tm1 2.610(3) 2_656
O7B C7 1.240(5) .
O7B Tm1 2.405(3) 2_656
O11 C11 1.242(5) .
O14 C14 1.245(6) .
O17 C17 1.212(11) .
O21 N20 1.253(6) .
O22 N20 1.217(5) .
O23 N20 1.261(5) .
N11 C11 1.324(5) .
N11 C12 1.448(7) .
N11 C13 1.452(6) .
N14 C14 1.309(6) .
N14 C16 1.438(6) .
N14 C15 1.456(6) .
N17 C17 1.308(10) .
N17 C19 1.455(9) .
N17 C18 1.456(10) .
C1 O1 1.245(3) 2_656
C1 C2 1.533(7) .
C2 C3 1.375(5) 2_656
C2 C3 1.375(5) .
C3 C4 1.389(6) .
C4 C5 1.380(5) .
C5 C4 1.380(5) 2_656
C5 C6 1.527(6) .
C6 O6 1.254(3) 2_656
C7 C8 1.507(5) .
C7 Tm1 2.863(4) 2_656
C8 C10 1.380(6) .
C8 C9 1.384(6) .
C9 C10 1.375(5) 5_666
C10 C9 1.375(5) 5_666
C11 H11 0.9300 .
C12 H12A 0.9600 .
C12 H12B 0.9600 .
C12 H12C 0.9600 .
C13 H13A 0.9600 .
C13 H13B 0.9600 .
C13 H13C 0.9600 .
C14 H14 0.9300 .
C15 H15A 0.9600 .
C15 H15B 0.9600 .
C15 H15C 0.9600 .
C16 H16A 0.9600 .
C16 H16B 0.9600 .
C16 H16C 0.9600 .
C17 H17 0.9300 .
C18 H18A 0.9600 .
C18 H18B 0.9600 .
C18 H18C 0.9600 .
C19 H19A 0.9600 .
C19 H19B 0.9600 .
C19 H19C 0.9600 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
O11 Tm1 O1 C1 -166.8(2) . .
O6 Tm1 O1 C1 -22.3(4) 1_565 .
O7A Tm1 O1 C1 25.4(3) . .
O14 Tm1 O1 C1 -176.4(3) . .
O7B Tm1 O1 C1 -99.6(3) 2_656 .
O21 Tm1 O1 C1 106.3(3) . .
O23 Tm1 O1 C1 88.8(3) . .
O7A Tm1 O1 C1 -50.4(3) 2_656 .
C7 Tm1 O1 C1 -75.7(3) 2_656 .
N20 Tm1 O1 C1 97.8(3) . .
O11 Tm1 O7A C7 -41.7(9) . .
O6 Tm1 O7A C7 -85.5(9) 1_565 .
O1 Tm1 O7A C7 127.6(9) . .
O14 Tm1 O7A C7 91.7(9) . .
O7B Tm1 O7A C7 -155.4(9) 2_656 .
O21 Tm1 O7A C7 52.6(9) . .
O23 Tm1 O7A C7 -0.3(9) . .
O7A Tm1 O7A C7 -159.8(9) 2_656 .
C7 Tm1 O7A C7 -156.9(9) 2_656 .
N20 Tm1 O7A C7 26.4(9) . .
O11 Tm1 O7A Tm1 118.91(16) . 2_656
O6 Tm1 O7A Tm1 75.17(11) 1_565 2_656
O1 Tm1 O7A Tm1 -71.72(10) . 2_656
O14 Tm1 O7A Tm1 -107.71(19) . 2_656
O7B Tm1 O7A Tm1 5.19(16) 2_656 2_656
O21 Tm1 O7A Tm1 -146.79(13) . 2_656
O23 Tm1 O7A Tm1 160.31(13) . 2_656
O7A Tm1 O7A Tm1 0.83(12) 2_656 2_656
C7 Tm1 O7A Tm1 3.76(12) 2_656 2_656
N20 Tm1 O7A Tm1 -173.00(14) . 2_656
O6 Tm1 O11 C11 58.0(4) 1_565 .
O1 Tm1 O11 C11 -147.1(4) . .
O7A Tm1 O11 C11 14.9(5) . .
O14 Tm1 O11 C11 -137.4(4) . .
O7B Tm1 O11 C11 143.4(4) 2_656 .
O21 Tm1 O11 C11 -69.8(4) . .
O23 Tm1 O11 C11 -27.4(4) . .
O7A Tm1 O11 C11 113.7(4) 2_656 .
C7 Tm1 O11 C11 129.0(4) 2_656 .
N20 Tm1 O11 C11 -48.8(4) . .
O11 Tm1 O14 C14 166.2(5) . .
O6 Tm1 O14 C14 -168.0(4) 1_565 .
O1 Tm1 O14 C14 -19.7(5) . .
O7A Tm1 O14 C14 16.6(6) . .
O7B Tm1 O14 C14 -110.6(5) 2_656 .
O21 Tm1 O14 C14 56.5(5) . .
O23 Tm1 O14 C14 99.6(5) . .
O7A Tm1 O14 C14 -76.6(5) 2_656 .
C7 Tm1 O14 C14 -95.1(5) 2_656 .
N20 Tm1 O14 C14 78.0(5) . .
O11 Tm1 O21 N20 56.2(3) . .
O6 Tm1 O21 N20 -25.6(4) 1_565 .
O1 Tm1 O21 N20 -160.0(3) . .
O7A Tm1 O21 N20 -81.4(3) . .
O14 Tm1 O21 N20 122.1(3) . .
O7B Tm1 O21 N20 145.8(3) 2_656 .
O23 Tm1 O21 N20 0.8(3) . .
O7A Tm1 O21 N20 -128.1(3) 2_656 .
C7 Tm1 O21 N20 -164.1(3) 2_656 .
O11 Tm1 O23 N20 -123.3(3) . .
O6 Tm1 O23 N20 158.9(3) 1_565 .
O1 Tm1 O23 N20 20.8(3) . .
O7A Tm1 O23 N20 84.0(3) . .
O14 Tm1 O23 N20 -57.7(3) . .
O7B Tm1 O23 N20 -142.0(3) 2_656 .
O21 Tm1 O23 N20 -0.7(3) . .
O7A Tm1 O23 N20 116.8(3) 2_656 .
C7 Tm1 O23 N20 160.8(3) 2_656 .
Tm1 O21 N20 O22 177.6(4) . .
Tm1 O21 N20 O23 -1.3(5) . .
Tm1 O23 N20 O22 -177.6(4) . .
Tm1 O23 N20 O21 1.3(5) . .
O11 Tm1 N20 O21 -125.7(3) . .
O6 Tm1 N20 O21 159.7(3) 1_565 .
O1 Tm1 N20 O21 19.2(3) . .
O7A Tm1 N20 O21 92.1(3) . .
O14 Tm1 N20 O21 -54.4(3) . .
O7B Tm1 N20 O21 -82.9(5) 2_656 .
O23 Tm1 N20 O21 -178.6(5) . .
O7A Tm1 N20 O21 81.6(4) 2_656 .
O11 Tm1 N20 O23 53.0(3) . .
O6 Tm1 N20 O23 -21.7(3) 1_565 .
O1 Tm1 N20 O23 -162.2(3) . .
O7A Tm1 N20 O23 -89.2(3) . .
O14 Tm1 N20 O23 124.2(3) . .
O7B Tm1 N20 O23 95.8(5) 2_656 .
O21 Tm1 N20 O23 178.6(5) . .
O7A Tm1 N20 O23 -99.8(3) 2_656 .
Tm1 O1 C1 O1 10.86(19) . 2_656
Tm1 O1 C1 C2 -169.14(19) . .
O1 C1 C2 C3 -47.1(3) 2_656 2_656
O1 C1 C2 C3 132.9(3) . 2_656
O1 C1 C2 C3 132.9(3) 2_656 .
O1 C1 C2 C3 -47.1(3) . .
C3 C2 C3 F3 177.7(5) 2_656 .
C1 C2 C3 F3 -2.3(5) . .
C3 C2 C3 C4 -0.6(3) 2_656 .
C1 C2 C3 C4 179.4(3) . .
F3 C3 C4 F4 0.8(6) . .
C2 C3 C4 F4 179.1(4) . .
F3 C3 C4 C5 -177.1(4) . .
C2 C3 C4 C5 1.2(6) . .
F4 C4 C5 C4 -178.4(5) . 2_656
C3 C4 C5 C4 -0.6(3) . 2_656
F4 C4 C5 C6 1.6(5) . .
C3 C4 C5 C6 179.4(3) . .
Tm1 O6 C6 O6 -4.1(2) 1_545 2_656
Tm1 O6 C6 C5 175.9(2) 1_545 .
C4 C5 C6 O6 51.9(3) 2_656 2_656
C4 C5 C6 O6 -128.1(3) . 2_656
C4 C5 C6 O6 -128.1(3) 2_656 .
C4 C5 C6 O6 51.9(3) . .
Tm1 O7B C7 O7A -3.9(4) 2_656 .
Tm1 O7B C7 C8 177.6(3) 2_656 .
Tm1 O7A C7 O7B 165.2(6) . .
Tm1 O7A C7 O7B 3.5(4) 2_656 .
Tm1 O7A C7 C8 -16.3(11) . .
Tm1 O7A C7 C8 -178.0(3) 2_656 .
Tm1 O7A C7 Tm1 161.6(9) . 2_656
O7B C7 C8 C10 78.5(5) . .
O7A C7 C8 C10 -100.1(5) . .
O7B C7 C8 C9 -102.1(5) . .
O7A C7 C8 C9 79.3(5) . .
C10 C8 C9 F9 -178.9(4) . .
C7 C8 C9 F9 1.7(6) . .
C10 C8 C9 C10 -0.5(7) . 5_666
C7 C8 C9 C10 -179.9(4) . 5_666
C9 C8 C10 F10 -179.5(3) . .
C7 C8 C10 F10 0.0(6) . .
C9 C8 C10 C9 0.5(7) . 5_666
C7 C8 C10 C9 179.9(4) . 5_666
Tm1 O11 C11 N11 158.1(3) . .
C12 N11 C11 O11 0.2(7) . .
C13 N11 C11 O11 -177.2(5) . .
Tm1 O14 C14 N14 176.7(3) . .
C16 N14 C14 O14 2.7(8) . .
C15 N14 C14 O14 -178.4(5) . .
C19 N17 C17 O17 -2.6(14) . .
C18 N17 C17 O17 174.4(10) . .
