#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:15:46 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179565 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/34/4503414.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_4503414
loop_
_publ_author_name
'Zhu, Xiandong'
'Lü, Jian'
'Li, Xiaoju'
'Gao, Shuiying'
'Li, Guoliang'
'Xiao, Fuxian'
'Cao, Rong'
_publ_section_title
;
 Syntheses, Structures, Near-Infrared, and Visible Luminescence of
 Lanthanide-Organic Frameworks with Flexible Macrocyclic Polyamine Ligands
;
_journal_issue                   6
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              1897
_journal_paper_doi               10.1021/cg701098t
_journal_volume                  8
_journal_year                    2008
_chemical_formula_sum            'C18 H34 N5 O13 Y'
_chemical_formula_weight         617.41
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                101.7800(10)
_cell_angle_beta                 108.9730(10)
_cell_angle_gamma                111.2600(10)
_cell_formula_units_Z            2
_cell_length_a                   8.9506(5)
_cell_length_b                   12.1202(6)
_cell_length_c                   13.5301(7)
_cell_measurement_reflns_used    3782
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4797
_cell_measurement_theta_min      2.4977
_cell_volume                     1204.12(11)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker XSCANS'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Siemens SMART CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0212
_diffrn_reflns_av_sigmaI/netI    0.0345
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            6645
_diffrn_reflns_theta_full        25.68
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_min         1.71
_exptl_absorpt_coefficient_mu    2.500
_exptl_absorpt_correction_T_max  0.878
_exptl_absorpt_correction_T_min  0.442
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.703
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             640
_exptl_crystal_size_max          0.3200
_exptl_crystal_size_mid          0.2000
_exptl_crystal_size_min          0.0520
_refine_diff_density_max         2.398
_refine_diff_density_min         -0.975
_refine_diff_density_rms         0.224
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.141
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     346
_refine_ls_number_reflns         4527
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.141
_refine_ls_R_factor_all          0.0651
_refine_ls_R_factor_gt           0.0566
_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)+(0.0778P)²+5.7625P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1486
_refine_ls_wR_factor_ref         0.1617
_reflns_number_gt                4151
_reflns_number_total             4527
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg701098t-file002.cif
_cod_data_source_block           CCDC_661347_Y
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4503414
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
Y1 Y 0.25601(5) -0.00116(4) 0.50968(3) 0.01425(17) Uani 1 1 d .
O1 O 0.1568(4) -0.0514(3) 0.6462(3) 0.0212(7) Uani 1 1 d .
O2 O -0.1248(4) -0.0921(3) 0.6115(3) 0.0210(7) Uani 1 1 d .
O3 O 0.4999(4) -0.0457(3) 1.3261(3) 0.0210(7) Uani 1 1 d .
O4 O 0.2330(5) -0.0976(3) 1.3286(3) 0.0217(7) Uani 1 1 d .
O5 O 0.0388(4) 0.1427(3) 0.5872(3) 0.0229(8) Uani 1 1 d .
O6 O 0.3258(5) 0.2003(3) 0.6371(3) 0.0223(7) Uani 1 1 d .
O7 O 0.2306(5) 0.7873(3) 0.4897(3) 0.0218(7) Uani 1 1 d .
O8 O 0.5027(5) 0.8611(4) 0.4998(3) 0.0254(8) Uani 1 1 d .
O9 O 0.1450(11) 0.2797(10) 0.1024(9) 0.134(4) Uani 1 1 d .
O10 O 0.3895(17) 0.3965(17) 0.1627(17) 0.275(11) Uani 1 1 d .
O11 O 0.217(4) 0.416(2) 0.045(2) 0.342(17) Uani 1 1 d .
N1 N 0.2521(6) 0.0229(4) 0.8792(3) 0.0214(9) Uani 1 1 d .
N2 N 0.3622(6) -0.1189(4) 1.0995(3) 0.0203(9) Uani 1 1 d .
N3 N 0.1266(7) 0.4038(5) 0.6642(5) 0.0352(12) Uani 1 1 d .
N4 N 0.1699(6) 0.5379(4) 0.3910(5) 0.0312(11) Uani 1 1 d .
N5 N 0.2477(12) 0.3671(8) 0.1037(9) 0.074(2) Uani 1 1 d .
C1 C 0.0318(6) -0.0670(4) 0.6740(4) 0.0168(9) Uani 1 1 d .
C2 C 0.0680(7) -0.0623(6) 0.7936(4) 0.0256(11) Uani 1 1 d .
H2A H -0.0108 -0.0361 0.8151 0.031 Uiso 1 1 calc R
H2B H 0.0375 -0.1477 0.7937 0.031 Uiso 1 1 calc R
C3 C 0.2672(7) 0.0059(5) 0.9858(4) 0.0262(11) Uani 1 1 d .
H3A H 0.1637 0.0017 0.9967 0.031 Uiso 1 1 calc R
H3B H 0.3724 0.0779 1.0476 0.031 Uiso 1 1 calc R
C4 C 0.2804(7) -0.1170(5) 0.9841(4) 0.0258(11) Uani 1 1 d .
H4A H 0.1620 -0.1887 0.9421 0.031 Uiso 1 1 calc R
H4B H 0.3515 -0.1271 0.9454 0.031 Uiso 1 1 calc R
C5 C 0.2462(7) -0.1130(6) 1.1570(4) 0.0261(11) Uani 1 1 d .
H5A H 0.1391 -0.1940 1.1227 0.031 Uiso 1 1 calc R
H5B H 0.2106 -0.0484 1.1451 0.031 Uiso 1 1 calc R
C6 C 0.3356(6) -0.0834(5) 1.2823(4) 0.0178(10) Uani 1 1 d .
C7 C 0.2934(8) 0.1553(5) 0.8902(5) 0.0281(12) Uani 1 1 d .
H7A H 0.2267 0.1807 0.9257 0.034 Uiso 1 1 calc R
H7B H 0.2526 0.1587 0.8157 0.034 Uiso 1 1 calc R
C8 C 0.4900(8) 0.2506(6) 0.9576(5) 0.0296(12) Uani 1 1 d .
H8A H 0.5012 0.3355 0.9696 0.036 Uiso 1 1 calc R
H8B H 0.5315 0.2436 1.0307 0.036 Uiso 1 1 calc R
C9 C 0.6123(8) 0.2367(5) 0.9057(5) 0.0284(12) Uani 1 1 d .
H9A H 0.5650 0.2361 0.8300 0.034 Uiso 1 1 calc R
H9B H 0.7282 0.3110 0.9484 0.034 Uiso 1 1 calc R
C10 C 0.1993(6) 0.2208(5) 0.6385(4) 0.0180(10) Uani 1 1 d .
C11 C 0.2441(8) 0.3507(6) 0.7142(6) 0.0372(15) Uani 1 1 d .
H11A H 0.2372 0.3444 0.7831 0.045 Uiso 1 1 calc R
H11B H 0.3661 0.4095 0.7338 0.045 Uiso 1 1 calc R
C12 C 0.1948(10) 0.4760(7) 0.5992(7) 0.0483(17) Uani 1 1 d .
H12A H 0.3168 0.5408 0.6476 0.058 Uiso 1 1 calc R
H12B H 0.1244 0.5188 0.5759 0.058 Uiso 1 1 calc R
C13 C 0.1897(11) 0.3933(7) 0.4959(7) 0.0487(18) Uani 1 1 d .
H13A H 0.2615 0.3514 0.5193 0.058 Uiso 1 1 calc R
H13B H 0.0680 0.3278 0.4480 0.058 Uiso 1 1 calc R
C14 C 0.2530(16) 0.4622(10) 0.4329(9) 0.075(3) Uani 1 1 d .
H14A H 0.2428 0.4019 0.3685 0.090 Uiso 1 1 calc R
H14B H 0.3791 0.5192 0.4789 0.090 Uiso 1 1 calc R
C15 C 0.3023(12) 0.6468(7) 0.3850(10) 0.070(3) Uani 1 1 d .
H15A H 0.2566 0.6472 0.3096 0.084 Uiso 1 1 calc R
H15B H 0.4093 0.6370 0.3989 0.084 Uiso 1 1 calc R
C16 C 0.3511(7) 0.7733(5) 0.4677(5) 0.0242(11) Uani 1 1 d .
C17 C 0.0133(11) 0.4567(9) 0.2860(7) 0.058(2) Uani 1 1 d .
H17A H -0.0548 0.3791 0.2944 0.069 Uiso 1 1 calc R
H17B H 0.0514 0.4334 0.2290 0.069 Uiso 1 1 calc R
C18 C -0.1076(11) 0.5136(8) 0.2447(6) 0.0513(19) Uani 1 1 d .
H18A H -0.2249 0.4451 0.1918 0.062 Uiso 1 1 calc R
H18B H -0.0626 0.5645 0.2044 0.062 Uiso 1 1 calc R
H1C H 0.355(10) 0.240(7) 0.258(6) 0.03(2) Uiso 1 1 d .
H2C H 0.587(10) 0.179(7) 0.258(6) 0.02(2) Uiso 1 1 d .
H2N H 0.460(8) -0.057(6) 1.136(5) 0.016(14) Uiso 1 1 d .
OW1 O 0.3858(9) 0.2196(7) 0.3007(7) 0.072(2) Uani 1 1 d .
OW2 O 0.6375(7) 0.1710(5) 0.2404(4) 0.0414(12) Uani 1 1 d .
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
O5 Y1 O8 145.33(13) 2_556 2_666
O5 Y1 O3 138.51(13) 2_556 2_657
O8 Y1 O3 74.92(13) 2_666 2_657
O5 Y1 O1 73.75(12) 2_556 .
O8 Y1 O1 139.89(13) 2_666 .
O3 Y1 O1 70.35(12) 2_657 .
O5 Y1 O4 77.76(13) 2_556 1_554
O8 Y1 O4 74.50(13) 2_666 1_554
O3 Y1 O4 121.05(12) 2_657 1_554
O1 Y1 O4 141.85(12) . 1_554
O5 Y1 O6 115.64(13) 2_556 .
O8 Y1 O6 76.72(13) 2_666 .
O3 Y1 O6 74.15(12) 2_657 .
O1 Y1 O6 75.04(12) . .
O4 Y1 O6 141.50(13) 1_554 .
O5 Y1 O2 74.33(12) 2_556 2_556
O8 Y1 O2 78.08(13) 2_666 2_556
O3 Y1 O2 143.51(13) 2_657 2_556
O1 Y1 O2 121.03(12) . 2_556
O4 Y1 O2 73.37(12) 1_554 2_556
O6 Y1 O2 76.11(12) . 2_556
O5 Y1 O7 72.71(12) 2_556 1_545
O8 Y1 O7 116.27(13) 2_666 1_545
O3 Y1 O7 79.15(12) 2_657 1_545
O1 Y1 O7 76.31(12) . 1_545
O4 Y1 O7 71.31(12) 1_554 1_545
O6 Y1 O7 145.93(12) . 1_545
O2 Y1 O7 135.65(12) 2_556 1_545
C1 O1 Y1 142.9(3) . .
C1 O2 Y1 135.2(3) . 2_556
C6 O3 Y1 144.1(3) . 2_657
C6 O4 Y1 136.4(3) . 1_556
C10 O5 Y1 178.8(3) . 2_556
C10 O6 Y1 118.0(3) . .
C16 O7 Y1 112.2(3) . 1_565
C16 O8 Y1 159.2(4) . 2_666
C3 N1 C2 108.2(4) . .
C3 N1 C7 110.6(4) . .
C2 N1 C7 109.2(4) . .
C5 N2 C4 109.4(4) . .
C5 N2 C9 110.4(4) . 2_657
C4 N2 C9 111.2(4) . 2_657
C5 N2 H2N 109(4) . .
C4 N2 H2N 109(4) . .
C9 N2 H2N 107(4) 2_657 .
C11 N3 C12 110.9(5) . .
C11 N3 C18 110.1(5) . 2_566
C12 N3 C18 111.2(5) . 2_566
C17 N4 C15 114.5(7) . .
C17 N4 C14 109.2(7) . .
C15 N4 C14 109.2(7) . .
O11 N5 O9 123(2) . .
O11 N5 O10 121(2) . .
O9 N5 O10 115.1(16) . .
O1 C1 O2 126.6(4) . .
O1 C1 C2 117.5(4) . .
O2 C1 C2 115.8(4) . .
N1 C2 C1 115.5(4) . .
N1 C2 H2A 108.4 . .
C1 C2 H2A 108.4 . .
N1 C2 H2B 108.4 . .
C1 C2 H2B 108.4 . .
H2A C2 H2B 107.5 . .
N1 C3 C4 109.6(4) . .
N1 C3 H3A 109.8 . .
C4 C3 H3A 109.8 . .
N1 C3 H3B 109.8 . .
C4 C3 H3B 109.8 . .
H3A C3 H3B 108.2 . .
N2 C4 C3 113.1(4) . .
N2 C4 H4A 109.0 . .
C3 C4 H4A 109.0 . .
N2 C4 H4B 109.0 . .
C3 C4 H4B 109.0 . .
H4A C4 H4B 107.8 . .
N2 C5 C6 113.8(4) . .
N2 C5 H5A 108.8 . .
C6 C5 H5A 108.8 . .
N2 C5 H5B 108.8 . .
C6 C5 H5B 108.8 . .
H5A C5 H5B 107.7 . .
O3 C6 O4 128.6(4) . .
O3 C6 C5 116.8(4) . .
O4 C6 C5 114.6(4) . .
N1 C7 C8 114.6(4) . .
N1 C7 H7A 108.6 . .
C8 C7 H7A 108.6 . .
N1 C7 H7B 108.6 . .
C8 C7 H7B 108.6 . .
H7A C7 H7B 107.6 . .
C9 C8 C7 116.1(5) . .
C9 C8 H8A 108.3 . .
C7 C8 H8A 108.3 . .
C9 C8 H8B 108.3 . .
C7 C8 H8B 108.3 . .
H8A C8 H8B 107.4 . .
N2 C9 C8 115.5(4) 2_657 .
N2 C9 H9A 108.4 2_657 .
C8 C9 H9A 108.4 . .
N2 C9 H9B 108.4 2_657 .
C8 C9 H9B 108.4 . .
H9A C9 H9B 107.5 . .
O5 C10 O6 126.1(5) . .
O5 C10 C11 116.1(4) . .
O6 C10 C11 117.8(4) . .
N3 C11 C10 114.4(5) . .
N3 C11 H11A 108.7 . .
C10 C11 H11A 108.7 . .
N3 C11 H11B 108.7 . .
C10 C11 H11B 108.7 . .
H11A C11 H11B 107.6 . .
N3 C12 C13 113.4(6) . .
N3 C12 H12A 108.9 . .
C13 C12 H12A 108.9 . .
N3 C12 H12B 108.9 . .
C13 C12 H12B 108.9 . .
H12A C12 H12B 107.7 . .
C14 C13 C12 113.4(6) . .
C14 C13 H13A 108.9 . .
C12 C13 H13A 108.9 . .
C14 C13 H13B 108.9 . .
C12 C13 H13B 108.9 . .
H13A C13 H13B 107.7 . .
C13 C14 N4 119.4(7) . .
C13 C14 H14A 107.5 . .
N4 C14 H14A 107.5 . .
C13 C14 H14B 107.5 . .
N4 C14 H14B 107.5 . .
H14A C14 H14B 107.0 . .
N4 C15 C16 113.7(6) . .
N4 C15 H15A 108.8 . .
C16 C15 H15A 108.8 . .
N4 C15 H15B 108.8 . .
C16 C15 H15B 108.8 . .
H15A C15 H15B 107.7 . .
O8 C16 O7 124.0(5) . .
O8 C16 C15 117.0(5) . .
O7 C16 C15 118.5(5) . .
N4 C17 C18 115.3(6) . .
N4 C17 H17A 108.5 . .
C18 C17 H17A 108.5 . .
N4 C17 H17B 108.5 . .
C18 C17 H17B 108.5 . .
H17A C17 H17B 107.5 . .
C17 C18 N3 115.0(6) . 2_566
C17 C18 H18A 108.5 . .
N3 C18 H18A 108.5 2_566 .
C17 C18 H18B 108.5 . .
N3 C18 H18B 108.5 2_566 .
H18A C18 H18B 107.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Y1 O5 2.275(3) 2_556
Y1 O8 2.275(4) 2_666
Y1 O3 2.337(3) 2_657
Y1 O1 2.389(3) .
Y1 O4 2.396(3) 1_554
Y1 O6 2.409(4) .
Y1 O2 2.411(3) 2_556
Y1 O7 2.440(3) 1_545
O1 C1 1.257(6) .
O2 C1 1.260(6) .
O2 Y1 2.411(3) 2_556
O3 C6 1.249(6) .
O3 Y1 2.337(3) 2_657
O4 C6 1.253(6) .
O4 Y1 2.396(3) 1_556
O5 C10 1.241(6) .
O5 Y1 2.275(3) 2_556
O6 C10 1.248(6) .
O7 C16 1.266(6) .
O7 Y1 2.440(3) 1_565
O8 C16 1.242(6) .
O8 Y1 2.275(3) 2_666
O9 N5 1.115(11) .
O10 N5 1.127(18) .
O11 N5 1.112(17) .
N1 C3 1.468(6) .
N1 C2 1.469(7) .
N1 C7 1.473(7) .
N2 C5 1.498(6) .
N2 C4 1.502(6) .
N2 C9 1.517(7) 2_657
N2 H2N 0.81(6) .
N3 C11 1.477(7) .
N3 C12 1.478(9) .
N3 C18 1.519(8) 2_566
N4 C17 1.445(9) .
N4 C15 1.457(9) .
N4 C14 1.465(9) .
C1 C2 1.528(7) .
C2 H2A 0.9700 .
C2 H2B 0.9700 .
C3 C4 1.533(8) .
C3 H3A 0.9700 .
C3 H3B 0.9700 .
C4 H4A 0.9700 .
C4 H4B 0.9700 .
C5 C6 1.518(7) .
C5 H5A 0.9700 .
C5 H5B 0.9700 .
C7 C8 1.522(8) .
C7 H7A 0.9700 .
C7 H7B 0.9700 .
C8 C9 1.518(8) .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C9 N2 1.517(7) 2_657
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C10 C11 1.519(7) .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C12 C13 1.522(10) .
C12 H12A 0.9700 .
C12 H12B 0.9700 .
C13 C14 1.417(11) .
C13 H13A 0.9700 .
C13 H13B 0.9700 .
C14 H14A 0.9700 .
C14 H14B 0.9700 .
C15 C16 1.513(9) .
C15 H15A 0.9700 .
C15 H15B 0.9700 .
C17 C18 1.505(10) .
C17 H17A 0.9700 .
C17 H17B 0.9700 .
C18 N3 1.519(8) 2_566
C18 H18A 0.9700 .
C18 H18B 0.9700 .
OW1 H1C 0.69(7) .
OW2 H2C 0.60(7) .
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
O5 Y1 O1 C1 -43.7(5) 2_556 .
O8 Y1 O1 C1 126.0(5) 2_666 .
O3 Y1 O1 C1 157.5(6) 2_657 .
O4 Y1 O1 C1 -86.9(6) 1_554 .
O6 Y1 O1 C1 79.3(5) . .
O2 Y1 O1 C1 16.1(6) 2_556 .
O7 Y1 O1 C1 -119.3(5) 1_545 .
O5 Y1 O6 C10 -4.8(4) 2_556 .
O8 Y1 O6 C10 140.7(4) 2_666 .
O3 Y1 O6 C10 -141.5(4) 2_657 .
O1 Y1 O6 C10 -68.1(3) . .
O4 Y1 O6 C10 98.2(4) 1_554 .
O2 Y1 O6 C10 59.9(3) 2_556 .
O7 Y1 O6 C10 -101.7(4) 1_545 .
Y1 O1 C1 O2 20.7(9) . .
Y1 O1 C1 C2 -162.7(4) . .
Y1 O2 C1 O1 -53.3(7) 2_556 .
Y1 O2 C1 C2 130.1(4) 2_556 .
C3 N1 C2 C1 -174.3(4) . .
C7 N1 C2 C1 65.2(6) . .
O1 C1 C2 N1 31.9(7) . .
O2 C1 C2 N1 -151.2(4) . .
C2 N1 C3 C4 77.5(5) . .
C7 N1 C3 C4 -162.9(4) . .
C5 N2 C4 C3 62.8(6) . .
C9 N2 C4 C3 -175.0(4) 2_657 .
N1 C3 C4 N2 158.7(4) . .
C4 N2 C5 C6 -166.4(5) . .
C9 N2 C5 C6 70.8(6) 2_657 .
Y1 O3 C6 O4 10.7(9) 2_657 .
Y1 O3 C6 C5 -171.0(4) 2_657 .
Y1 O4 C6 O3 29.9(8) 1_556 .
Y1 O4 C6 C5 -148.3(4) 1_556 .
N2 C5 C6 O3 12.2(7) . .
N2 C5 C6 O4 -169.3(4) . .
C3 N1 C7 C8 73.2(6) . .
C2 N1 C7 C8 -167.8(4) . .
N1 C7 C8 C9 66.5(6) . .
C7 C8 C9 N2 -68.8(6) . 2_657
Y1 O5 C10 O6 -96(18) 2_556 .
Y1 O5 C10 C11 88(18) 2_556 .
Y1 O6 C10 O5 6.8(7) . .
Y1 O6 C10 C11 -176.6(4) . .
C12 N3 C11 C10 -87.8(7) . .
C18 N3 C11 C10 148.7(6) 2_566 .
O5 C10 C11 N3 -43.6(8) . .
O6 C10 C11 N3 139.5(5) . .
C11 N3 C12 C13 66.0(8) . .
C18 N3 C12 C13 -171.2(6) 2_566 .
N3 C12 C13 C14 179.2(7) . .
C12 C13 C14 N4 -56.5(12) . .
C17 N4 C14 C13 -84.4(10) . .
C15 N4 C14 C13 149.7(9) . .
C17 N4 C15 C16 124.5(8) . .
C14 N4 C15 C16 -112.8(8) . .
Y1 O8 C16 O7 -117.8(9) 2_666 .
Y1 O8 C16 C15 53.8(13) 2_666 .
Y1 O7 C16 O8 30.2(7) 1_565 .
Y1 O7 C16 C15 -141.2(6) 1_565 .
N4 C15 C16 O8 152.4(6) . .
N4 C15 C16 O7 -35.5(11) . .
C15 N4 C17 C18 -69.5(9) . .
C14 N4 C17 C18 167.7(7) . .
N4 C17 C18 N3 -37.6(10) . 2_566
