#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:27:31 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179791 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/87/7008781.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_7008781
loop_
_publ_author_name
'Albrecht, Markus'
'Osetska, Olga'
'Fröhlich, Roland'
_publ_section_title
;
 2-[(8-Hydroxyquinolinyl)methylene]hydrazinecarboxamide: expanding the
 coordination sphere of 8-hydroxyquinoline for coordination of
 rare-earth metal(iii) ions
;
_journal_issue                   23
_journal_name_full               'Dalton Transactions'
_journal_page_first              3757
_journal_paper_doi               10.1039/b507621h
_journal_year                    2005
_chemical_formula_sum            'C29 H39 N8 O8 Y'
_chemical_formula_weight         716.59
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   'at N from difmap, other geom'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 106.87(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.147(1)
_cell_length_b                   11.664(1)
_cell_length_c                   18.932(1)
_cell_measurement_temperature    198(2)
_cell_volume                     3412.2(4)
_computing_cell_refinement       'Collect (Nonius B.V., 1998)'
_computing_data_collection       'Collect (Nonius B.V., 1998)'
_computing_data_reduction        'Denzo-SMN (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'SCHAKAL (Keller, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      198(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode Nonius FR591'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0865
_diffrn_reflns_av_sigmaI/netI    0.0719
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            26738
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.08
_exptl_absorpt_coefficient_mu    1.767
_exptl_absorpt_correction_T_max  0.9168
_exptl_absorpt_correction_T_min  0.7775
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SORTAV (Blessing, 1995 & 1997)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.395
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1488
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.400
_refine_diff_density_min         -0.776
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     418
_refine_ls_number_reflns         5998
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0957
_refine_ls_R_factor_gt           0.0582
_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)+(0.0675P)²+7.8766P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1363
_refine_ls_wR_factor_ref         0.1531
_reflns_number_gt                4325
_reflns_number_total             5998
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b507621h.txt
_cod_data_source_block           fro3203
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7008781
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
Y Y 0.16882(3) 0.18446(4) 0.07327(2) 0.02399(16) Uani 1 1 d . . .
N11 N 0.3010(3) 0.0830(3) 0.0731(2) 0.0274(9) Uani 1 1 d . . .
C12 C 0.2980(3) 0.0156(4) 0.0141(3) 0.0296(11) Uani 1 1 d . . .
C13 C 0.2172(3) 0.0130(4) -0.0421(3) 0.0310(12) Uani 1 1 d . . .
O13 O 0.1521(2) 0.0724(3) -0.03185(17) 0.0303(8) Uani 1 1 d . . .
C14 C 0.2130(4) -0.0531(5) -0.1033(3) 0.0433(14) Uani 1 1 d . . .
H14 H 0.1607 -0.0558 -0.1426 0.052 Uiso 1 1 calc R . .
C15 C 0.2851(4) -0.1165(6) -0.1085(4) 0.0553(17) Uani 1 1 d . . .
H15 H 0.2795 -0.1624 -0.1510 0.066 Uiso 1 1 calc R . .
C16 C 0.3626(4) -0.1149(6) -0.0550(4) 0.0538(17) Uani 1 1 d . . .
H16 H 0.4102 -0.1582 -0.0605 0.065 Uiso 1 1 calc R . .
C17 C 0.3709(3) -0.0477(5) 0.0088(3) 0.0396(13) Uani 1 1 d . . .
C18 C 0.4467(4) -0.0357(5) 0.0679(3) 0.0471(15) Uani 1 1 d . . .
H18 H 0.4971 -0.0769 0.0671 0.056 Uiso 1 1 calc R . .
C19 C 0.4493(3) 0.0336(5) 0.1262(3) 0.0428(14) Uani 1 1 d . . .
H19 H 0.5011 0.0415 0.1655 0.051 Uiso 1 1 calc R . .
C20 C 0.3742(3) 0.0934(4) 0.1274(3) 0.0306(12) Uani 1 1 d . . .
C21 C 0.3698(3) 0.1673(4) 0.1881(3) 0.0320(12) Uani 1 1 d . . .
H21 H 0.4190 0.1815 0.2291 0.038 Uiso 1 1 calc R . .
N22 N 0.2955(3) 0.2124(3) 0.1834(2) 0.0279(9) Uani 1 1 d . . .
N23 N 0.2876(3) 0.2815(4) 0.2390(2) 0.0348(10) Uani 1 1 d . . .
C24 C 0.2052(3) 0.3167(5) 0.2241(3) 0.0331(12) Uani 1 1 d . . .
N25 N 0.1897(4) 0.3905(5) 0.2737(3) 0.0523(15) Uani 1 1 d . . .
H25A H 0.229(4) 0.410(5) 0.306(3) 0.046(19) Uiso 1 1 d . . .
H25B H 0.135(4) 0.411(5) 0.271(3) 0.048(18) Uiso 1 1 d . . .
O26 O 0.1430(2) 0.2868(3) 0.16930(18) 0.0334(8) Uani 1 1 d . . .
N31 N 0.0576(2) 0.3054(3) -0.0087(2) 0.0268(9) Uani 1 1 d . . .
C32 C 0.0857(3) 0.3974(4) -0.0384(3) 0.0300(12) Uani 1 1 d . . .
C33 C 0.1775(3) 0.4141(4) -0.0160(3) 0.0323(12) Uani 1 1 d . . .
O33 O 0.2262(2) 0.3378(3) 0.02988(18) 0.0327(8) Uani 1 1 d . . .
C34 C 0.2083(4) 0.5087(5) -0.0435(3) 0.0427(14) Uani 1 1 d . . .
H34 H 0.2688 0.5232 -0.0298 0.051 Uiso 1 1 calc R . .
C35 C 0.1506(4) 0.5852(5) -0.0924(3) 0.0484(15) Uani 1 1 d . . .
H35 H 0.1740 0.6495 -0.1109 0.058 Uiso 1 1 calc R . .
C36 C 0.0638(4) 0.5701(5) -0.1137(3) 0.0460(15) Uani 1 1 d . . .
H36 H 0.0270 0.6234 -0.1460 0.055 Uiso 1 1 calc R . .
C37 C 0.0283(4) 0.4735(4) -0.0871(3) 0.0354(13) Uani 1 1 d . . .
C38 C -0.0603(4) 0.4481(5) -0.1039(3) 0.0408(14) Uani 1 1 d . . .
H38 H -0.1011 0.4969 -0.1364 0.049 Uiso 1 1 calc R . .
C39 C -0.0890(3) 0.3545(5) -0.0742(3) 0.0363(13) Uani 1 1 d . . .
H39 H -0.1490 0.3371 -0.0864 0.044 Uiso 1 1 calc R . .
C40 C -0.0272(3) 0.2848(4) -0.0251(3) 0.0268(11) Uani 1 1 d . . .
C41 C -0.0502(3) 0.1839(4) 0.0114(3) 0.0286(11) Uani 1 1 d . . .
H41 H -0.1086 0.1610 0.0038 0.034 Uiso 1 1 calc R . .
N42 N 0.0132(2) 0.1287(3) 0.0543(2) 0.0251(9) Uani 1 1 d . . .
N43 N -0.0018(3) 0.0348(4) 0.0910(2) 0.0267(9) Uani 1 1 d . . .
H43 H -0.053(4) 0.005(6) 0.078(3) 0.07(2) Uiso 1 1 d . . .
C44 C 0.0718(3) -0.0199(4) 0.1313(2) 0.0261(11) Uani 1 1 d . . .
N45 N 0.0603(4) -0.1133(4) 0.1676(3) 0.0363(11) Uani 1 1 d . . .
H45A H 0.009(4) -0.124(4) 0.173(3) 0.027(14) Uiso 1 1 d . . .
H45B H 0.101(5) -0.145(6) 0.197(4) 0.06(2) Uiso 1 1 d . . .
O46 O 0.1453(2) 0.0160(3) 0.13303(17) 0.0291(8) Uani 1 1 d . . .
O51 O 0.3927(3) 0.3449(4) 0.0336(2) 0.0611(12) Uani 1 1 d . . .
H51 H 0.3422 0.3494 0.0372 0.092 Uiso 1 1 calc R . .
C52 C 0.3909(5) 0.2901(6) -0.0327(4) 0.0662(19) Uani 1 1 d . . .
H52A H 0.4466 0.3009 -0.0427 0.099 Uiso 1 1 calc R . .
H52B H 0.3446 0.3232 -0.0732 0.099 Uiso 1 1 calc R . .
H52C H 0.3801 0.2081 -0.0287 0.099 Uiso 1 1 calc R . .
O53 O -0.0755(3) -0.2004(7) 0.2166(3) 0.101(2) Uani 1 1 d . . .
H53 H -0.0648 -0.1946 0.2626 0.151 Uiso 1 1 calc R . .
C54 C -0.1508(5) -0.2589(9) 0.1888(4) 0.090(3) Uani 1 1 d . . .
H54A H -0.1908 -0.2400 0.2173 0.135 Uiso 1 1 calc R . .
H54B H -0.1391 -0.3414 0.1921 0.135 Uiso 1 1 calc R . .
H54C H -0.1768 -0.2373 0.1371 0.135 Uiso 1 1 calc R . .
O55 O 0.4559(3) -0.3316(5) -0.1368(3) 0.0677(13) Uani 1 1 d . . .
H55 H 0.5083 -0.3421 -0.1139 0.101 Uiso 1 1 calc R . .
C56 C 0.4050(5) -0.4148(8) -0.1147(5) 0.094(3) Uani 1 1 d . . .
H56A H 0.4412 -0.4806 -0.0932 0.140 Uiso 1 1 calc R . .
H56B H 0.3583 -0.4399 -0.1577 0.140 Uiso 1 1 calc R . .
H56C H 0.3801 -0.3815 -0.0780 0.140 Uiso 1 1 calc R . .
O61 O 0.5014(7) 0.7195(10) 0.1901(6) 0.191(4) Uiso 1 1 d D . .
C62 C 0.5864(8) 0.7352(11) 0.2285(7) 0.140(4) Uiso 1 1 d D . .
H62A H 0.5883 0.7321 0.2812 0.169 Uiso 1 1 calc R . .
H62B H 0.6164 0.6653 0.2192 0.169 Uiso 1 1 calc R . .
C63 C 0.6380(11) 0.8220(16) 0.2234(10) 0.245(10) Uiso 1 1 d D . .
H63A H 0.6348 0.8343 0.1715 0.368 Uiso 1 1 calc R . .
H63B H 0.6977 0.8038 0.2515 0.368 Uiso 1 1 calc R . .
H63C H 0.6193 0.8917 0.2434 0.368 Uiso 1 1 calc R . .
C64 C 0.4457(13) 0.6304(15) 0.1830(11) 0.267(10) Uiso 1 1 d D . .
H64A H 0.4784 0.5625 0.1747 0.321 Uiso 1 1 calc R . .
H64B H 0.4380 0.6203 0.2326 0.321 Uiso 1 1 calc R . .
C65 C 0.3670(11) 0.6181(15) 0.1363(10) 0.214(7) Uiso 1 1 d D . .
H65A H 0.3397 0.6935 0.1246 0.322 Uiso 1 1 calc R . .
H65B H 0.3319 0.5700 0.1589 0.322 Uiso 1 1 calc R . .
H65C H 0.3713 0.5817 0.0908 0.322 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'
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_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O33 Y O26 93.65(13) . . ?
O33 Y O13 95.21(12) . . ?
O26 Y O13 163.46(12) . . ?
O33 Y O46 165.90(11) . . ?
O26 Y O46 87.82(12) . . ?
O13 Y O46 86.98(12) . . ?
O33 Y N11 86.13(13) . . ?
O26 Y N11 127.49(12) . . ?
O13 Y N11 67.15(12) . . ?
O46 Y N11 81.89(12) . . ?
O33 Y N31 67.62(12) . . ?
O26 Y N31 86.25(12) . . ?
O13 Y N31 84.26(12) . . ?
O46 Y N31 126.48(12) . . ?
N11 Y N31 139.32(13) . . ?
O33 Y N22 82.96(12) . . ?
O26 Y N22 64.17(12) . . ?
O13 Y N22 130.85(12) . . ?
O46 Y N22 85.08(12) . . ?
N11 Y N22 63.72(13) . . ?
N31 Y N22 136.89(13) . . ?
O33 Y N42 130.22(12) . . ?
O26 Y N42 81.12(12) . . ?
O13 Y N42 82.49(12) . . ?
O46 Y N42 63.86(12) . . ?
N11 Y N42 135.32(13) . . ?
N31 Y N42 62.66(13) . . ?
N22 Y N42 134.33(12) . . ?
C20 N11 C12 120.2(4) . . ?
C20 N11 Y 122.4(3) . . ?
C12 N11 Y 117.4(3) . . ?
N11 C12 C17 121.9(4) . . ?
N11 C12 C13 115.8(4) . . ?
C17 C12 C13 122.3(5) . . ?
O13 C13 C14 124.8(5) . . ?
O13 C13 C12 118.3(4) . . ?
C14 C13 C12 116.8(5) . . ?
C13 O13 Y 121.4(3) . . ?
C13 C14 C15 120.9(5) . . ?
C16 C15 C14 122.8(5) . . ?
C15 C16 C17 118.8(5) . . ?
C18 C17 C16 125.5(5) . . ?
C18 C17 C12 116.1(5) . . ?
C16 C17 C12 118.3(5) . . ?
C19 C18 C17 121.4(5) . . ?
C18 C19 C20 119.1(5) . . ?
N11 C20 C19 121.3(5) . . ?
N11 C20 C21 115.4(4) . . ?
C19 C20 C21 123.3(5) . . ?
N22 C21 C20 116.4(4) . . ?
C21 N22 N23 118.8(4) . . ?
C21 N22 Y 121.9(3) . . ?
N23 N22 Y 119.2(3) . . ?
C24 N23 N22 109.2(4) . . ?
O26 C24 N23 126.1(5) . . ?
O26 C24 N25 118.9(5) . . ?
N23 C24 N25 114.9(5) . . ?
C24 O26 Y 120.4(3) . . ?
C40 N31 C32 119.5(4) . . ?
C40 N31 Y 123.9(3) . . ?
C32 N31 Y 116.7(3) . . ?
N31 C32 C37 122.4(5) . . ?
N31 C32 C33 115.4(4) . . ?
C37 C32 C33 122.2(5) . . ?
O33 C33 C34 125.2(5) . . ?
O33 C33 C32 117.8(4) . . ?
C34 C33 C32 117.0(5) . . ?
C33 O33 Y 122.5(3) . . ?
C33 C34 C35 120.7(5) . . ?
C36 C35 C34 122.6(5) . . ?
C35 C36 C37 119.2(5) . . ?
C38 C37 C32 116.5(5) . . ?
C38 C37 C36 125.2(5) . . ?
C32 C37 C36 118.3(5) . . ?
C39 C38 C37 121.3(5) . . ?
C38 C39 C40 118.2(5) . . ?
N31 C40 C39 122.2(5) . . ?
N31 C40 C41 114.7(4) . . ?
C39 C40 C41 123.1(5) . . ?
N42 C41 C40 115.9(4) . . ?
C41 N42 N43 120.1(4) . . ?
C41 N42 Y 122.8(3) . . ?
N43 N42 Y 117.0(3) . . ?
N42 N43 C44 114.1(4) . . ?
O46 C44 N45 122.3(5) . . ?
O46 C44 N43 121.5(4) . . ?
N45 C44 N43 116.3(5) . . ?
C44 O46 Y 123.4(3) . . ?
C64 O61 C62 133.7(15) . . ?
C63 C62 O61 128.0(13) . . ?
C65 C64 O61 128.9(15) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Y O33 2.274(3) . ?
Y O26 2.311(3) . ?
Y O13 2.330(3) . ?
Y O46 2.353(3) . ?
Y N11 2.442(4) . ?
Y N31 2.451(4) . ?
Y N22 2.483(4) . ?
Y N42 2.518(4) . ?
N11 C20 1.328(6) . ?
N11 C12 1.355(6) . ?
C12 C17 1.418(7) . ?
C12 C13 1.425(7) . ?
C13 O13 1.320(6) . ?
C13 C14 1.376(7) . ?
C14 C15 1.406(8) . ?
C15 C16 1.362(9) . ?
C16 C17 1.412(8) . ?
C17 C18 1.405(8) . ?
C18 C19 1.358(8) . ?
C19 C20 1.405(7) . ?
C20 C21 1.455(7) . ?
C21 N22 1.289(6) . ?
N22 N23 1.361(6) . ?
N23 C24 1.343(6) . ?
C24 O26 1.266(6) . ?
C24 N25 1.349(7) . ?
N31 C40 1.335(6) . ?
N31 C32 1.350(6) . ?
C32 C37 1.414(7) . ?
C32 C33 1.433(7) . ?
C33 O33 1.330(6) . ?
C33 C34 1.373(7) . ?
C34 C35 1.421(8) . ?
C35 C36 1.353(8) . ?
C36 C37 1.420(8) . ?
C37 C38 1.405(8) . ?
C38 C39 1.369(8) . ?
C39 C40 1.408(7) . ?
C40 C41 1.466(7) . ?
C41 N42 1.280(6) . ?
N42 N43 1.356(6) . ?
N43 C44 1.368(6) . ?
C44 O46 1.251(6) . ?
C44 N45 1.329(7) . ?
O51 C52 1.401(8) . ?
O53 C54 1.360(8) . ?
O55 C56 1.411(8) . ?
O61 C64 1.354(12) . ?
O61 C62 1.366(11) . ?
C62 C63 1.332(15) . ?
C64 C65 1.329(15) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O33 Y N11 C20 81.8(4) . . . . ?
O26 Y N11 C20 -9.8(4) . . . . ?
O13 Y N11 C20 179.1(4) . . . . ?
O46 Y N11 C20 -90.7(4) . . . . ?
N31 Y N11 C20 130.2(4) . . . . ?
N22 Y N11 C20 -2.2(3) . . . . ?
N42 Y N11 C20 -129.8(4) . . . . ?
O33 Y N11 C12 -97.2(3) . . . . ?
O26 Y N11 C12 171.2(3) . . . . ?
O13 Y N11 C12 0.1(3) . . . . ?
O46 Y N11 C12 90.3(3) . . . . ?
N31 Y N11 C12 -48.8(4) . . . . ?
N22 Y N11 C12 178.8(4) . . . . ?
N42 Y N11 C12 51.2(4) . . . . ?
C20 N11 C12 C17 1.5(7) . . . . ?
Y N11 C12 C17 -179.5(4) . . . . ?
C20 N11 C12 C13 -178.2(4) . . . . ?
Y N11 C12 C13 0.8(6) . . . . ?
N11 C12 C13 O13 -1.9(7) . . . . ?
C17 C12 C13 O13 178.4(5) . . . . ?
N11 C12 C13 C14 178.7(5) . . . . ?
C17 C12 C13 C14 -1.0(8) . . . . ?
C14 C13 O13 Y -178.5(4) . . . . ?
C12 C13 O13 Y 2.2(6) . . . . ?
O33 Y O13 C13 82.3(3) . . . . ?
O26 Y O13 C13 -155.5(4) . . . . ?
O46 Y O13 C13 -83.7(3) . . . . ?
N11 Y O13 C13 -1.2(3) . . . . ?
N31 Y O13 C13 149.2(4) . . . . ?
N22 Y O13 C13 -2.8(4) . . . . ?
N42 Y O13 C13 -147.7(4) . . . . ?
O13 C13 C14 C15 -177.9(5) . . . . ?
C12 C13 C14 C15 1.4(8) . . . . ?
C13 C14 C15 C16 -1.3(10) . . . . ?
C14 C15 C16 C17 0.7(10) . . . . ?
C15 C16 C17 C18 -178.8(6) . . . . ?
C15 C16 C17 C12 -0.3(9) . . . . ?
N11 C12 C17 C18 -0.6(8) . . . . ?
C13 C12 C17 C18 179.1(5) . . . . ?
N11 C12 C17 C16 -179.2(5) . . . . ?
C13 C12 C17 C16 0.4(8) . . . . ?
C16 C17 C18 C19 178.1(6) . . . . ?
C12 C17 C18 C19 -0.5(9) . . . . ?
C17 C18 C19 C20 0.6(9) . . . . ?
C12 N11 C20 C19 -1.4(7) . . . . ?
Y N11 C20 C19 179.7(4) . . . . ?
C12 N11 C20 C21 -179.6(4) . . . . ?
Y N11 C20 C21 1.5(6) . . . . ?
C18 C19 C20 N11 0.3(8) . . . . ?
C18 C19 C20 C21 178.3(5) . . . . ?
N11 C20 C21 N22 1.4(7) . . . . ?
C19 C20 C21 N22 -176.8(5) . . . . ?
C20 C21 N22 N23 179.5(4) . . . . ?
C20 C21 N22 Y -3.6(6) . . . . ?
O33 Y N22 C21 -86.1(4) . . . . ?
O26 Y N22 C21 176.4(4) . . . . ?
O13 Y N22 C21 4.7(5) . . . . ?
O46 Y N22 C21 86.4(4) . . . . ?
N11 Y N22 C21 3.1(4) . . . . ?
N31 Y N22 C21 -132.2(4) . . . . ?
N42 Y N22 C21 131.8(4) . . . . ?
O33 Y N22 N23 90.9(3) . . . . ?
O26 Y N22 N23 -6.6(3) . . . . ?
O13 Y N22 N23 -178.3(3) . . . . ?
O46 Y N22 N23 -96.6(3) . . . . ?
N11 Y N22 N23 -180.0(4) . . . . ?
N31 Y N22 N23 44.8(4) . . . . ?
N42 Y N22 N23 -51.2(4) . . . . ?
C21 N22 N23 C24 -178.4(5) . . . . ?
Y N22 N23 C24 4.5(5) . . . . ?
N22 N23 C24 O26 3.3(7) . . . . ?
N22 N23 C24 N25 -177.0(5) . . . . ?
N23 C24 O26 Y -10.2(7) . . . . ?
N25 C24 O26 Y 170.2(4) . . . . ?
O33 Y O26 C24 -72.2(4) . . . . ?
O13 Y O26 C24 165.4(4) . . . . ?
O46 Y O26 C24 93.7(4) . . . . ?
N11 Y O26 C24 15.7(4) . . . . ?
N31 Y O26 C24 -139.5(4) . . . . ?
N22 Y O26 C24 8.1(4) . . . . ?
N42 Y O26 C24 157.6(4) . . . . ?
O33 Y N31 C40 -178.9(4) . . . . ?
O26 Y N31 C40 -83.4(4) . . . . ?
O13 Y N31 C40 83.0(4) . . . . ?
O46 Y N31 C40 1.1(4) . . . . ?
N11 Y N31 C40 127.3(4) . . . . ?
N22 Y N31 C40 -128.3(4) . . . . ?
N42 Y N31 C40 -1.5(3) . . . . ?
O33 Y N31 C32 1.3(3) . . . . ?
O26 Y N31 C32 96.8(3) . . . . ?
O13 Y N31 C32 -96.8(3) . . . . ?
O46 Y N31 C32 -178.7(3) . . . . ?
N11 Y N31 C32 -52.5(4) . . . . ?
N22 Y N31 C32 51.9(4) . . . . ?
N42 Y N31 C32 178.7(4) . . . . ?
C40 N31 C32 C37 -0.4(7) . . . . ?
Y N31 C32 C37 179.4(4) . . . . ?
C40 N31 C32 C33 178.4(4) . . . . ?
Y N31 C32 C33 -1.8(5) . . . . ?
N31 C32 C33 O33 1.3(7) . . . . ?
C37 C32 C33 O33 -179.9(4) . . . . ?
N31 C32 C33 C34 -178.2(4) . . . . ?
C37 C32 C33 C34 0.6(7) . . . . ?
C34 C33 O33 Y 179.4(4) . . . . ?
C32 C33 O33 Y -0.1(6) . . . . ?
O26 Y O33 C33 -85.0(4) . . . . ?
O13 Y O33 C33 81.0(4) . . . . ?
O46 Y O33 C33 179.4(4) . . . . ?
N11 Y O33 C33 147.6(4) . . . . ?
N31 Y O33 C33 -0.6(3) . . . . ?
N22 Y O33 C33 -148.4(4) . . . . ?
N42 Y O33 C33 -3.6(4) . . . . ?
O33 C33 C34 C35 180.0(5) . . . . ?
C32 C33 C34 C35 -0.5(8) . . . . ?
C33 C34 C35 C36 0.6(9) . . . . ?
C34 C35 C36 C37 -0.7(9) . . . . ?
N31 C32 C37 C38 -0.5(7) . . . . ?
C33 C32 C37 C38 -179.2(5) . . . . ?
N31 C32 C37 C36 178.0(5) . . . . ?
C33 C32 C37 C36 -0.7(7) . . . . ?
C35 C36 C37 C38 179.1(5) . . . . ?
C35 C36 C37 C32 0.8(8) . . . . ?
C32 C37 C38 C39 0.1(8) . . . . ?
C36 C37 C38 C39 -178.3(5) . . . . ?
C37 C38 C39 C40 1.1(8) . . . . ?
C32 N31 C40 C39 1.7(7) . . . . ?
Y N31 C40 C39 -178.1(4) . . . . ?
C32 N31 C40 C41 -178.8(4) . . . . ?
Y N31 C40 C41 1.4(6) . . . . ?
C38 C39 C40 N31 -2.0(8) . . . . ?
C38 C39 C40 C41 178.5(5) . . . . ?
N31 C40 C41 N42 0.1(6) . . . . ?
C39 C40 C41 N42 179.6(5) . . . . ?
C40 C41 N42 N43 179.4(4) . . . . ?
C40 C41 N42 Y -1.5(6) . . . . ?
O33 Y N42 C41 4.7(4) . . . . ?
O26 Y N42 C41 91.9(4) . . . . ?
O13 Y N42 C41 -85.8(4) . . . . ?
O46 Y N42 C41 -176.2(4) . . . . ?
N11 Y N42 C41 -132.2(4) . . . . ?
N31 Y N42 C41 1.6(3) . . . . ?
N22 Y N42 C41 131.6(3) . . . . ?
O33 Y N42 N43 -176.2(3) . . . . ?
O26 Y N42 N43 -88.9(3) . . . . ?
O13 Y N42 N43 93.3(3) . . . . ?
O46 Y N42 N43 3.0(3) . . . . ?
N11 Y N42 N43 47.0(4) . . . . ?
N31 Y N42 N43 -179.3(3) . . . . ?
N22 Y N42 N43 -49.2(4) . . . . ?
C41 N42 N43 C44 176.3(4) . . . . ?
Y N42 N43 C44 -2.9(5) . . . . ?
N42 N43 C44 O46 0.3(6) . . . . ?
N42 N43 C44 N45 -179.3(4) . . . . ?
N45 C44 O46 Y -177.6(3) . . . . ?
N43 C44 O46 Y 2.9(6) . . . . ?
O33 Y O46 C44 174.4(5) . . . . ?
O26 Y O46 C44 78.1(4) . . . . ?
O13 Y O46 C44 -86.2(3) . . . . ?
N11 Y O46 C44 -153.5(4) . . . . ?
N31 Y O46 C44 -5.6(4) . . . . ?
N22 Y O46 C44 142.4(4) . . . . ?
N42 Y O46 C44 -3.1(3) . . . . ?
C64 O61 C62 C63 170(2) . . . . ?
C62 O61 C64 C65 -169.8(19) . . . . ?
