#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/30/4513093.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_4513093
loop_
_publ_author_name
'Xu, Bing'
'Chen, Qing'
'Hu, Huai-Ming'
'An, Ran'
'Wang, Xiaofang'
'Xue, Ganglin'
_publ_section_title
;
 Hydrothermal Syntheses, Crystal Structures, and Luminescence Properties
 of Lanthanide-Based Coordination Polymers Constructed by Sulfonate
 Functionalized Imidazophenanthroline Derivative Ligand
;
_journal_issue                   5
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              2318
_journal_paper_doi               10.1021/acs.cgd.5b00117
_journal_volume                  15
_journal_year                    2015
_chemical_formula_moiety         'C21 H18 N4 O11 S2 Y, H2 O'
_chemical_formula_sum            'C21 H20 N4 O12 S2 Y'
_chemical_formula_weight         673.44
_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                110.607(2)
_cell_angle_beta                 101.531(2)
_cell_angle_gamma                93.7250(10)
_cell_formula_units_Z            2
_cell_length_a                   8.1559(11)
_cell_length_b                   11.6473(11)
_cell_length_c                   14.3976(16)
_cell_measurement_reflns_used    893
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      20.84
_cell_measurement_theta_min      2.58
_cell_volume                     1240.6(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω 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  0.0412
_diffrn_reflns_av_sigmaI/netI    0.0947
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            6276
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         1.95
_exptl_absorpt_coefficient_mu    2.593
_exptl_absorpt_correction_T_max  0.787
_exptl_absorpt_correction_T_min  0.648
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.803
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             682
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.687
_refine_diff_density_min         -0.470
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     385
_refine_ls_number_reflns         4341
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0808
_refine_ls_R_factor_gt           0.0525
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0476P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1067
_refine_ls_wR_factor_ref         0.1220
_reflns_number_gt                3120
_reflns_number_total             4341
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg5b00117_si_010.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/current/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 3271 2015-04-21 07:52:19Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4513093
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 0.44534(7) 0.76787(5) 0.91820(4) 0.02062(17) Uani 1 1 d .
S1 S -0.00036(17) -0.00801(13) 0.29352(11) 0.0251(4) Uani 1 1 d .
S2 S 0.39467(18) -0.33672(12) 0.11780(10) 0.0234(3) Uani 1 1 d .
N1 N 0.2643(6) 0.5644(4) 0.8014(3) 0.0241(11) Uani 1 1 d .
N2 N 0.5462(5) 0.6464(4) 0.7595(3) 0.0203(10) Uani 1 1 d .
N3 N 0.2369(6) 0.1742(4) 0.5087(3) 0.0234(11) Uani 1 1 d .
H3A H 0.1445 0.1280 0.5008 0.028 Uiso 1 1 calc R
N4 N 0.4834(6) 0.2343(4) 0.4843(3) 0.0238(11) Uani 1 1 d .
O1 O 0.0150(5) 0.1127(3) 0.2855(3) 0.0362(11) Uani 1 1 d .
O2 O -0.0421(5) -0.0034(4) 0.3884(3) 0.0357(11) Uani 1 1 d .
O3 O -0.1080(5) -0.1042(4) 0.2045(3) 0.0361(11) Uani 1 1 d .
O4 O 0.2848(5) -0.4340(3) 0.1255(3) 0.0365(11) Uani 1 1 d .
O5 O 0.3337(5) -0.3171(3) 0.0227(3) 0.0257(9) Uani 1 1 d .
O6 O 0.5716(5) -0.3519(3) 0.1347(3) 0.0309(10) Uani 1 1 d .
O7 O 0.2526(5) 0.8960(3) 0.9754(3) 0.0283(10) Uani 1 1 d .
O8 O 0.3755(4) 1.0796(3) 1.0928(3) 0.0259(9) Uani 1 1 d .
C1 C 0.1169(7) 0.5279(5) 0.8181(4) 0.0267(14) Uani 1 1 d .
H1 H 0.0818 0.5804 0.8737 0.032 Uiso 1 1 calc R
C2 C 0.0155(7) 0.4179(5) 0.7579(4) 0.0302(14) Uani 1 1 d .
H2 H -0.0878 0.3988 0.7711 0.036 Uiso 1 1 calc R
C3 C 0.0664(7) 0.3365(5) 0.6785(4) 0.0276(14) Uani 1 1 d .
H3 H 0.0000 0.2603 0.6386 0.033 Uiso 1 1 calc R
C4 C 0.2191(7) 0.3686(5) 0.6577(4) 0.0193(12) Uani 1 1 d .
C5 C 0.2917(7) 0.2930(5) 0.5793(4) 0.0226(13) Uani 1 1 d .
C6 C 0.4421(7) 0.3277(5) 0.5623(4) 0.0221(13) Uani 1 1 d .
C7 C 0.5349(7) 0.4503(5) 0.6203(4) 0.0241(13) Uani 1 1 d .
C8 C 0.6836(7) 0.4991(5) 0.6023(4) 0.0289(14) Uani 1 1 d .
H8 H 0.7316 0.4503 0.5514 0.035 Uiso 1 1 calc R
C9 C 0.7555(7) 0.6182(5) 0.6602(4) 0.0288(14) Uani 1 1 d .
H9 H 0.8515 0.6521 0.6480 0.035 Uiso 1 1 calc R
C10 C 0.6849(7) 0.6889(5) 0.7378(4) 0.0283(14) Uani 1 1 d .
H10 H 0.7365 0.7700 0.7767 0.034 Uiso 1 1 calc R
C11 C 0.4697(6) 0.5284(5) 0.7001(4) 0.0197(12) Uani 1 1 d .
C12 C 0.3144(6) 0.4867(5) 0.7209(4) 0.0195(12) Uani 1 1 d .
C13 C 0.3557(7) 0.1435(5) 0.4541(4) 0.0219(13) Uani 1 1 d .
C14 C 0.3511(7) 0.0223(4) 0.3721(4) 0.0199(12) Uani 1 1 d .
C15 C 0.2051(6) -0.0520(5) 0.2985(4) 0.0184(12) Uani 1 1 d .
C16 C 0.2213(6) -0.1600(5) 0.2220(4) 0.0200(12) Uani 1 1 d .
H16 H 0.1255 -0.2083 0.1732 0.024 Uiso 1 1 calc R
C17 C 0.3801(7) -0.1976(5) 0.2172(4) 0.0221(13) Uani 1 1 d .
C18 C 0.5226(7) -0.1281(5) 0.2903(4) 0.0254(13) Uani 1 1 d .
H18 H 0.6280 -0.1537 0.2883 0.030 Uiso 1 1 calc R
C19 C 0.5069(7) -0.0200(5) 0.3665(4) 0.0275(14) Uani 1 1 d .
H19 H 0.6033 0.0264 0.4157 0.033 Uiso 1 1 calc R
C20 C 0.2450(7) 1.0045(5) 1.0335(4) 0.0213(12) Uani 1 1 d .
C21 C 0.0745(7) 1.0478(5) 1.0344(5) 0.0303(15) Uani 1 1 d .
H21A H 0.0603 1.0749 1.1038 0.036 Uiso 1 1 calc R
H21B H 0.0739 1.1192 1.0145 0.036 Uiso 1 1 calc R
O9 O 0.5857(5) 0.8959(4) 1.0884(3) 0.0305(10) Uani 1 1 d D
H9A H 0.549(7) 0.962(3) 1.116(4) 0.037 Uiso 1 1 d D
H9B H 0.679(4) 0.889(5) 1.124(4) 0.037 Uiso 1 1 d D
O10 O 0.6717(5) 0.6735(4) 0.9705(3) 0.0310(10) Uani 1 1 d D
H10A H 0.680(7) 0.605(3) 0.926(3) 0.037 Uiso 1 1 d D
H10B H 0.673(8) 0.671(5) 1.028(2) 0.037 Uiso 1 1 d D
O11 O 0.2847(6) 0.8111(4) 0.7845(3) 0.0380(11) Uani 1 1 d D
H11A H 0.198(5) 0.848(5) 0.791(5) 0.046 Uiso 1 1 d D
H11B H 0.278(8) 0.776(5) 0.7214(18) 0.046 Uiso 1 1 d D
O12 O 0.2171(6) 0.7443(5) 0.5800(4) 0.0577(15) Uani 1 1 d D
H12A H 0.302(6) 0.777(6) 0.567(5) 0.069 Uiso 1 1 d D
H12B H 0.178(9) 0.675(4) 0.576(6) 0.069 Uiso 1 1 d 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'
S S 0.1246 0.1234 '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
O8 Y1 O7 94.95(13) 2_677 .
O8 Y1 O11 77.69(15) 2_677 .
O7 Y1 O11 69.53(14) . .
O8 Y1 O10 91.89(14) 2_677 .
O7 Y1 O10 143.76(14) . .
O11 Y1 O10 146.48(14) . .
O8 Y1 O5 148.12(13) 2_677 1_566
O7 Y1 O5 76.20(13) . 1_566
O11 Y1 O5 124.98(15) . 1_566
O10 Y1 O5 79.33(14) . 1_566
O8 Y1 O9 73.67(14) 2_677 .
O7 Y1 O9 75.76(14) . .
O11 Y1 O9 132.25(14) . .
O10 Y1 O9 72.17(14) . .
O5 Y1 O9 74.47(14) 1_566 .
O8 Y1 N1 138.53(14) 2_677 .
O7 Y1 N1 104.03(14) . .
O11 Y1 N1 75.15(15) . .
O10 Y1 N1 93.78(14) . .
O5 Y1 N1 73.06(13) 1_566 .
O9 Y1 N1 146.49(15) . .
O8 Y1 N2 78.87(13) 2_677 .
O7 Y1 N2 143.67(14) . .
O11 Y1 N2 74.19(14) . .
O10 Y1 N2 72.55(14) . .
O5 Y1 N2 125.85(13) 1_566 .
O9 Y1 N2 133.93(14) . .
N1 Y1 N2 63.96(14) . .
O3 S1 O1 113.9(3) . .
O3 S1 O2 112.9(2) . .
O1 S1 O2 112.5(3) . .
O3 S1 C15 104.8(2) . .
O1 S1 C15 105.5(2) . .
O2 S1 C15 106.3(2) . .
O4 S2 O6 114.0(2) . .
O4 S2 O5 111.5(2) . .
O6 S2 O5 112.3(2) . .
O4 S2 C17 106.3(2) . .
O6 S2 C17 106.3(2) . .
O5 S2 C17 105.7(2) . .
C1 N1 C12 117.5(4) . .
C1 N1 Y1 121.4(3) . .
C12 N1 Y1 121.0(3) . .
C10 N2 C11 117.5(4) . .
C10 N2 Y1 122.3(3) . .
C11 N2 Y1 119.8(3) . .
C13 N3 C5 107.2(4) . .
C13 N3 H3A 126.4 . .
C5 N3 H3A 126.4 . .
C13 N4 C6 104.2(4) . .
S2 O5 Y1 137.8(2) . 1_544
C20 O7 Y1 141.4(4) . .
C20 O8 Y1 135.1(4) . 2_677
N1 C1 C2 123.6(5) . .
N1 C1 H1 118.2 . .
C2 C1 H1 118.2 . .
C3 C2 C1 119.8(5) . .
C3 C2 H2 120.1 . .
C1 C2 H2 120.1 . .
C2 C3 C4 119.3(5) . .
C2 C3 H3 120.4 . .
C4 C3 H3 120.4 . .
C3 C4 C12 117.8(5) . .
C3 C4 C5 126.1(5) . .
C12 C4 C5 116.0(5) . .
C6 C5 N3 105.0(5) . .
C6 C5 C4 124.2(5) . .
N3 C5 C4 130.8(5) . .
C5 C6 N4 111.4(4) . .
C5 C6 C7 120.8(5) . .
N4 C6 C7 127.7(5) . .
C8 C7 C11 117.7(5) . .
C8 C7 C6 125.2(5) . .
C11 C7 C6 117.1(5) . .
C9 C8 C7 119.3(5) . .
C9 C8 H8 120.4 . .
C7 C8 H8 120.4 . .
C8 C9 C10 119.7(5) . .
C8 C9 H9 120.1 . .
C10 C9 H9 120.1 . .
N2 C10 C9 123.5(5) . .
N2 C10 H10 118.3 . .
C9 C10 H10 118.3 . .
N2 C11 C7 122.3(5) . .
N2 C11 C12 116.7(4) . .
C7 C11 C12 121.0(5) . .
N1 C12 C4 121.9(5) . .
N1 C12 C11 117.6(4) . .
C4 C12 C11 120.6(5) . .
N4 C13 N3 112.2(4) . .
N4 C13 C14 122.2(5) . .
N3 C13 C14 125.6(5) . .
C19 C14 C15 117.8(4) . .
C19 C14 C13 116.2(4) . .
C15 C14 C13 126.0(5) . .
C16 C15 C14 119.7(5) . .
C16 C15 S1 117.3(4) . .
C14 C15 S1 122.9(4) . .
C15 C16 C17 120.8(5) . .
C15 C16 H16 119.6 . .
C17 C16 H16 119.6 . .
C18 C17 C16 120.1(5) . .
C18 C17 S2 120.6(4) . .
C16 C17 S2 119.2(4) . .
C17 C18 C19 119.2(5) . .
C17 C18 H18 120.4 . .
C19 C18 H18 120.4 . .
C18 C19 C14 122.3(5) . .
C18 C19 H19 118.8 . .
C14 C19 H19 118.8 . .
O7 C20 O8 122.7(5) . .
O7 C20 C21 119.2(5) . .
O8 C20 C21 118.1(5) . .
C21 C21 C20 115.1(6) 2_577 .
C21 C21 H21A 108.5 2_577 .
C20 C21 H21A 108.5 . .
C21 C21 H21B 108.5 2_577 .
C20 C21 H21B 108.5 . .
H21A C21 H21B 107.5 . .
Y1 O9 H9A 118(4) . .
Y1 O9 H9B 128(4) . .
H9A O9 H9B 114(6) . .
Y1 O10 H10A 114(4) . .
Y1 O10 H10B 111(4) . .
H10A O10 H10B 114(6) . .
Y1 O11 H11A 122(4) . .
Y1 O11 H11B 128(4) . .
H11A O11 H11B 107(6) . .
H12A O12 H12B 137(8) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Y1 O8 2.296(4) 2_677
Y1 O7 2.309(4) .
Y1 O11 2.331(4) .
Y1 O10 2.339(4) .
Y1 O5 2.356(4) 1_566
Y1 O9 2.372(4) .
Y1 N1 2.524(4) .
Y1 N2 2.554(4) .
S1 O3 1.442(4) .
S1 O1 1.450(4) .
S1 O2 1.457(4) .
S1 C15 1.780(5) .
S2 O4 1.447(4) .
S2 O6 1.448(4) .
S2 O5 1.462(4) .
S2 C17 1.775(5) .
N1 C1 1.343(7) .
N1 C12 1.352(6) .
N2 C10 1.342(6) .
N2 C11 1.362(6) .
N3 C13 1.355(6) .
N3 C5 1.377(6) .
N3 H3A 0.8600 .
N4 C13 1.321(6) .
N4 C6 1.378(6) .
O5 Y1 2.356(4) 1_544
O7 C20 1.260(6) .
O8 C20 1.271(6) .
O8 Y1 2.296(4) 2_677
C1 C2 1.368(7) .
C1 H1 0.9300 .
C2 C3 1.363(7) .
C2 H2 0.9300 .
C3 C4 1.396(7) .
C3 H3 0.9300 .
C4 C12 1.422(7) .
C4 C5 1.427(7) .
C5 C6 1.361(7) .
C6 C7 1.441(7) .
C7 C8 1.414(7) .
C7 C11 1.415(7) .
C8 C9 1.359(7) .
C8 H8 0.9300 .
C9 C10 1.388(7) .
C9 H9 0.9300 .
C10 H10 0.9300 .
C11 C12 1.451(7) .
C13 C14 1.480(7) .
C14 C19 1.399(7) .
C14 C15 1.417(7) .
C15 C16 1.384(7) .
C16 C17 1.401(7) .
C16 H16 0.9300 .
C17 C18 1.379(7) .
C18 C19 1.382(7) .
C18 H18 0.9300 .
C19 H19 0.9300 .
C20 C21 1.511(7) .
C21 C21 1.505(10) 2_577
C21 H21A 0.9700 .
C21 H21B 0.9700 .
O9 H9A 0.84(2) .
O9 H9B 0.85(2) .
O10 H10A 0.85(2) .
O10 H10B 0.84(2) .
O11 H11A 0.86(2) .
O11 H11B 0.84(2) .
O12 H12A 0.85(2) .
O12 H12B 0.83(2) .
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
O8 Y1 N1 C1 -146.2(4) 2_677 .
O7 Y1 N1 C1 -31.5(4) . .
O11 Y1 N1 C1 -95.5(4) . .
O10 Y1 N1 C1 116.6(4) . .
O5 Y1 N1 C1 39.0(4) 1_566 .
O9 Y1 N1 C1 53.8(5) . .
N2 Y1 N1 C1 -174.9(5) . .
O8 Y1 N1 C12 35.4(5) 2_677 .
O7 Y1 N1 C12 150.1(4) . .
O11 Y1 N1 C12 86.1(4) . .
O10 Y1 N1 C12 -61.8(4) . .
O5 Y1 N1 C12 -139.4(4) 1_566 .
O9 Y1 N1 C12 -124.6(4) . .
N2 Y1 N1 C12 6.7(4) . .
O8 Y1 N2 C10 17.4(4) 2_677 .
O7 Y1 N2 C10 100.6(5) . .
O11 Y1 N2 C10 97.6(4) . .
O10 Y1 N2 C10 -78.2(4) . .
O5 Y1 N2 C10 -140.3(4) 1_566 .
O9 Y1 N2 C10 -36.6(5) . .
N1 Y1 N2 C10 178.5(5) . .
O8 Y1 N2 C11 -170.1(4) 2_677 .
O7 Y1 N2 C11 -87.0(4) . .
O11 Y1 N2 C11 -89.9(4) . .
O10 Y1 N2 C11 94.3(4) . .
O5 Y1 N2 C11 32.1(4) 1_566 .
O9 Y1 N2 C11 135.8(4) . .
N1 Y1 N2 C11 -9.0(3) . .
O4 S2 O5 Y1 -158.2(3) . 1_544
O6 S2 O5 Y1 -28.7(4) . 1_544
C17 S2 O5 Y1 86.7(4) . 1_544
O8 Y1 O7 C20 -38.6(6) 2_677 .
O11 Y1 O7 C20 -113.5(6) . .
O10 Y1 O7 C20 61.4(7) . .
O5 Y1 O7 C20 110.3(6) 1_566 .
O9 Y1 O7 C20 33.1(6) . .
N1 Y1 O7 C20 178.5(6) . .
N2 Y1 O7 C20 -116.6(6) . .
C12 N1 C1 C2 -0.6(9) . .
Y1 N1 C1 C2 -179.1(4) . .
N1 C1 C2 C3 2.8(9) . .
C1 C2 C3 C4 -2.2(9) . .
C2 C3 C4 C12 -0.4(8) . .
C2 C3 C4 C5 178.4(6) . .
C13 N3 C5 C6 0.4(6) . .
C13 N3 C5 C4 -177.6(6) . .
C3 C4 C5 C6 -179.3(6) . .
C12 C4 C5 C6 -0.4(8) . .
C3 C4 C5 N3 -1.7(10) . .
C12 C4 C5 N3 177.2(5) . .
N3 C5 C6 N4 -0.4(7) . .
C4 C5 C6 N4 177.7(5) . .
N3 C5 C6 C7 177.6(5) . .
C4 C5 C6 C7 -4.3(9) . .
C13 N4 C6 C5 0.3(6) . .
C13 N4 C6 C7 -177.5(5) . .
C5 C6 C7 C8 -173.9(6) . .
N4 C6 C7 C8 3.8(10) . .
C5 C6 C7 C11 4.9(8) . .
N4 C6 C7 C11 -177.4(5) . .
C11 C7 C8 C9 -1.2(8) . .
C6 C7 C8 C9 177.6(6) . .
C7 C8 C9 C10 1.7(9) . .
C11 N2 C10 C9 -1.7(9) . .
Y1 N2 C10 C9 171.0(4) . .
C8 C9 C10 N2 -0.3(10) . .
C10 N2 C11 C7 2.2(8) . .
Y1 N2 C11 C7 -170.6(4) . .
C10 N2 C11 C12 -176.5(5) . .
Y1 N2 C11 C12 10.7(6) . .
C8 C7 C11 N2 -0.8(8) . .
C6 C7 C11 N2 -179.7(5) . .
C8 C7 C11 C12 177.8(5) . .
C6 C7 C11 C12 -1.1(8) . .
C1 N1 C12 C4 -2.1(8) . .
Y1 N1 C12 C4 176.3(4) . .
C1 N1 C12 C11 177.3(5) . .
Y1 N1 C12 C11 -4.3(6) . .
C3 C4 C12 N1 2.6(8) . .
C5 C4 C12 N1 -176.3(5) . .
C3 C4 C12 C11 -176.7(5) . .
C5 C4 C12 C11 4.3(8) . .
N2 C11 C12 N1 -4.3(7) . .
C7 C11 C12 N1 177.0(5) . .
N2 C11 C12 C4 175.1(5) . .
C7 C11 C12 C4 -3.6(8) . .
C6 N4 C13 N3 -0.1(6) . .
C6 N4 C13 C14 -178.3(5) . .
C5 N3 C13 N4 -0.2(6) . .
C5 N3 C13 C14 177.9(5) . .
N4 C13 C14 C19 34.3(8) . .
N3 C13 C14 C19 -143.6(6) . .
N4 C13 C14 C15 -144.1(6) . .
N3 C13 C14 C15 37.9(9) . .
C19 C14 C15 C16 -2.4(8) . .
C13 C14 C15 C16 176.0(5) . .
C19 C14 C15 S1 -178.0(4) . .
C13 C14 C15 S1 0.5(8) . .
O3 S1 C15 C16 0.6(5) . .
O1 S1 C15 C16 -119.9(4) . .
O2 S1 C15 C16 120.4(4) . .
O3 S1 C15 C14 176.2(5) . .
O1 S1 C15 C14 55.7(5) . .
O2 S1 C15 C14 -64.0(5) . .
C14 C15 C16 C17 0.8(8) . .
S1 C15 C16 C17 176.5(4) . .
C15 C16 C17 C18 1.2(8) . .
C15 C16 C17 S2 -180.0(4) . .
O4 S2 C17 C18 122.0(5) . .
O6 S2 C17 C18 0.2(5) . .
O5 S2 C17 C18 -119.3(5) . .
O4 S2 C17 C16 -56.7(5) . .
O6 S2 C17 C16 -178.6(4) . .
O5 S2 C17 C16 61.9(5) . .
C16 C17 C18 C19 -1.5(8) . .
S2 C17 C18 C19 179.8(4) . .
C17 C18 C19 C14 -0.3(9) . .
C15 C14 C19 C18 2.2(8) . .
C13 C14 C19 C18 -176.3(5) . .
Y1 O7 C20 O8 -7.7(10) . .
Y1 O7 C20 C21 173.0(4) . .
Y1 O8 C20 O7 93.4(6) 2_677 .
Y1 O8 C20 C21 -87.3(6) 2_677 .
O7 C20 C21 C21 1.8(10) . 2_577
O8 C20 C21 C21 -177.6(6) . 2_577
