#------------------------------------------------------------------------------
#$Date: 2016-03-21 15:06:22 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178737 $
#$URL: svn://www.crystallography.net/cod/cif/4/08/48/4084827.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_4084827
loop_
_publ_author_name
'Zeng, Tinghua'
'Wang, Yaorong'
'Shen, Qi'
'Yao, Yingming'
'Luo, Yunjie'
'Cui, Dongmei'
_publ_section_title
;
 Synthesis and Characterization of Amine-Bridged Bis(phenolate) Yttrium
 Guanidinates and Their Application in the Ring-Opening Polymerization of
 1,4-Dioxan-2-one
;
_journal_issue                   23
_journal_name_full               Organometallics
_journal_page_first              6803
_journal_paper_doi               10.1021/om5008242
_journal_volume                  33
_journal_year                    2014
_chemical_formula_moiety         'C53 H90 N5 O2 Y, 0.5(C6H14)'
_chemical_formula_sum            'C56 H97 N5 O2 Y'
_chemical_formula_weight         961.30
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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                87.832(10)
_cell_angle_beta                 79.535(8)
_cell_angle_gamma                62.203(6)
_cell_formula_units_Z            2
_cell_length_a                   12.0354(4)
_cell_length_b                   12.2623(7)
_cell_length_c                   22.059(2)
_cell_measurement_reflns_used    12366
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     2827.8(4)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.7.0'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_detector_area_resol_mean 14.63
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0610
_diffrn_reflns_av_sigmaI/netI    0.1126
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            25968
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         3.12
_exptl_absorpt_coefficient_mu    1.073
_exptl_absorpt_correction_T_max  0.8141
_exptl_absorpt_correction_T_min  0.8141
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.129
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1046
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.323
_refine_diff_density_min         -0.916
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     623
_refine_ls_number_reflns         12713
_refine_ls_number_restraints     115
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.1543
_refine_ls_R_factor_gt           0.1089
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1253P)²+4.4864P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2491
_refine_ls_wR_factor_ref         0.2843
_reflns_number_gt                8473
_reflns_number_total             12713
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om5008242_si_002.cif
_cod_data_source_block           shelxl-02
_cod_depositor_comments
'Adding full bibliography for 4084826--4084829.cif.'
_cod_original_cell_volume        2827.9(3)
_cod_database_code               4084827
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Y1 Y 0.49951(5) 0.27953(5) 0.25448(2) 0.0393(2) Uani 1 1 d . A .
N1 N 0.6328(4) 0.2668(5) 0.1477(2) 0.0436(11) Uani 1 1 d DU . .
N2 N 0.7025(5) 0.2895(7) 0.2685(3) 0.0686(18) Uani 1 1 d D . .
N3 N 0.3052(4) 0.2797(4) 0.2777(2) 0.0364(10) Uani 1 1 d . . .
N4 N 0.3884(4) 0.2964(5) 0.3580(2) 0.0483(12) Uani 1 1 d D . .
N5 N 0.1840(5) 0.2947(5) 0.3792(3) 0.0568(15) Uani 1 1 d D . .
O1 O 0.4160(4) 0.4672(4) 0.2291(2) 0.0539(11) Uani 1 1 d . . .
O2 O 0.6085(4) 0.0845(4) 0.23394(18) 0.0515(11) Uani 1 1 d . . .
C1 C 0.4402(7) 0.5459(6) 0.1910(3) 0.0563(17) Uani 1 1 d . A .
C2 C 0.3921(9) 0.6712(7) 0.2075(3) 0.069(2) Uani 1 1 d . . .
C3 C 0.4368(10) 0.7388(7) 0.1671(3) 0.083(3) Uani 1 1 d . A .
H3 H 0.4069 0.8223 0.1784 0.099 Uiso 1 1 calc R . .
C4 C 0.5216(10) 0.6923(8) 0.1118(3) 0.080(3) Uani 1 1 d D . .
C5 C 0.5578(8) 0.5698(7) 0.0946(3) 0.0643(19) Uani 1 1 d . A .
H5 H 0.6103 0.5357 0.0561 0.077 Uiso 1 1 calc R . .
C6 C 0.5181(7) 0.4977(6) 0.1332(3) 0.0572(17) Uani 1 1 d . . .
C7 C 0.7137(6) -0.0021(7) 0.1964(3) 0.0576(18) Uani 1 1 d . A .
C8 C 0.7877(6) -0.1231(7) 0.2151(3) 0.071(2) Uani 1 1 d . . .
C9 C 0.9001(7) -0.1976(8) 0.1739(3) 0.091(3) Uani 1 1 d . A .
H9 H 0.9509 -0.2776 0.1858 0.109 Uiso 1 1 calc R . .
C10 C 0.9430(7) -0.1657(8) 0.1181(3) 0.084(3) Uani 1 1 d D . .
C11 C 0.8629(6) -0.0493(7) 0.0997(3) 0.068(2) Uani 1 1 d . A .
H11 H 0.8859 -0.0248 0.0606 0.082 Uiso 1 1 calc R . .
C12 C 0.7504(5) 0.0308(6) 0.1378(3) 0.0506(15) Uani 1 1 d . . .
C13 C 0.5520(6) 0.3693(5) 0.1119(3) 0.0465(14) Uani 1 1 d . A .
H13A H 0.4723 0.3652 0.1127 0.056 Uiso 1 1 calc R . .
H13B H 0.5964 0.3550 0.0689 0.056 Uiso 1 1 calc R . .
C14 C 0.6614(6) 0.1509(6) 0.1139(3) 0.0493(15) Uani 1 1 d . A .
H14A H 0.6982 0.1539 0.0708 0.059 Uiso 1 1 calc R . .
H14B H 0.5803 0.1501 0.1141 0.059 Uiso 1 1 calc R . .
C15 C 0.757(2) 0.263(4) 0.150(2) 0.064(6) Uani 0.50 1 d PDU A 1
H15A H 0.7847 0.2985 0.1137 0.077 Uiso 0.50 1 calc PR A 1
H15B H 0.8234 0.1775 0.1520 0.077 Uiso 0.50 1 calc PR A 1
C16 C 0.7314(18) 0.3467(19) 0.2149(7) 0.086(5) Uani 0.50 1 d PDU A 1
H16A H 0.8077 0.3553 0.2168 0.104 Uiso 0.50 1 calc PR A 1
H16B H 0.6602 0.4295 0.2138 0.104 Uiso 0.50 1 calc PR A 1
C15A C 0.746(3) 0.280(4) 0.156(2) 0.066(6) Uani 0.50 1 d PDU A 2
H15C H 0.8196 0.2170 0.1284 0.079 Uiso 0.50 1 calc PR A 2
H15D H 0.7331 0.3601 0.1415 0.079 Uiso 0.50 1 calc PR A 2
C16A C 0.7774(17) 0.271(2) 0.2092(7) 0.086(5) Uani 0.50 1 d PDU A 2
H16C H 0.8142 0.3278 0.2090 0.104 Uiso 0.50 1 calc PR A 2
H16D H 0.8490 0.1880 0.2082 0.104 Uiso 0.50 1 calc PR A 2
C17 C 0.6812(14) 0.3682(19) 0.3246(7) 0.080(4) Uani 0.50 1 d PD A 1
H17A H 0.6560 0.3332 0.3614 0.120 Uiso 0.50 1 calc PR A 1
H17B H 0.6142 0.4513 0.3215 0.120 Uiso 0.50 1 calc PR A 1
H17C H 0.7596 0.3708 0.3270 0.120 Uiso 0.50 1 calc PR A 1
C17A C 0.6758(14) 0.4241(14) 0.2779(8) 0.080(4) Uani 0.50 1 d PD A 2
H17D H 0.6167 0.4599 0.3165 0.120 Uiso 0.50 1 calc PR A 2
H17E H 0.6387 0.4714 0.2441 0.120 Uiso 0.50 1 calc PR A 2
H17F H 0.7553 0.4256 0.2791 0.120 Uiso 0.50 1 calc PR A 2
C18 C 0.8085(14) 0.1638(17) 0.2770(8) 0.100(5) Uani 0.50 1 d PD A 1
H18A H 0.7829 0.1320 0.3149 0.149 Uiso 0.50 1 calc PR A 1
H18B H 0.8850 0.1704 0.2793 0.149 Uiso 0.50 1 calc PR A 1
H18C H 0.8260 0.1083 0.2424 0.149 Uiso 0.50 1 calc PR A 1
C18A C 0.7546(16) 0.234(2) 0.3213(7) 0.100(5) Uani 0.50 1 d PD A 2
H18D H 0.6885 0.2668 0.3580 0.149 Uiso 0.50 1 calc PR A 2
H18E H 0.8238 0.2513 0.3250 0.149 Uiso 0.50 1 calc PR A 2
H18F H 0.7868 0.1452 0.3170 0.149 Uiso 0.50 1 calc PR A 2
C19 C 0.2950(8) 0.7318(6) 0.2678(3) 0.077(3) Uani 1 1 d D A .
C20 C 0.175(3) 0.715(4) 0.2739(17) 0.072(5) Uani 0.50 1 d PD A 1
H20A H 0.1180 0.7545 0.3126 0.108 Uiso 0.50 1 calc PR A 1
H20B H 0.1989 0.6277 0.2731 0.108 Uiso 0.50 1 calc PR A 1
H20C H 0.1311 0.7523 0.2398 0.108 Uiso 0.50 1 calc PR A 1
C21 C 0.353(4) 0.674(3) 0.3238(15) 0.072(5) Uani 0.50 1 d PD A 1
H21A H 0.2911 0.7137 0.3611 0.108 Uiso 0.50 1 calc PR A 1
H21B H 0.4280 0.6856 0.3238 0.108 Uiso 0.50 1 calc PR A 1
H21C H 0.3785 0.5868 0.3223 0.108 Uiso 0.50 1 calc PR A 1
C22 C 0.2156(19) 0.8775(14) 0.2668(10) 0.072(5) Uani 0.50 1 d PD A 1
H22A H 0.1569 0.9099 0.3059 0.108 Uiso 0.50 1 calc PR A 1
H22B H 0.1677 0.8986 0.2335 0.108 Uiso 0.50 1 calc PR A 1
H22C H 0.2736 0.9130 0.2606 0.108 Uiso 0.50 1 calc PR A 1
C20A C 0.183(2) 0.709(3) 0.2635(14) 0.084(10) Uani 0.50 1 d PD A 2
H20D H 0.1180 0.7445 0.3003 0.126 Uiso 0.50 1 calc PR A 2
H20E H 0.2124 0.6206 0.2602 0.126 Uiso 0.50 1 calc PR A 2
H20F H 0.1480 0.7464 0.2274 0.126 Uiso 0.50 1 calc PR A 2
C21A C 0.359(5) 0.681(4) 0.3233(15) 0.115(13) Uani 0.50 1 d PD A 2
H21D H 0.2982 0.7197 0.3610 0.173 Uiso 0.50 1 calc PR A 2
H21E H 0.4307 0.6986 0.3211 0.173 Uiso 0.50 1 calc PR A 2
H21F H 0.3903 0.5924 0.3232 0.173 Uiso 0.50 1 calc PR A 2
C22A C 0.2763(19) 0.8614(13) 0.2769(9) 0.065(5) Uani 0.50 1 d PD A 2
H22D H 0.2158 0.9000 0.3149 0.098 Uiso 0.50 1 calc PR A 2
H22E H 0.2435 0.9093 0.2424 0.098 Uiso 0.50 1 calc PR A 2
H22F H 0.3574 0.8580 0.2795 0.098 Uiso 0.50 1 calc PR A 2
C23 C 0.580(2) 0.766(2) 0.0724(9) 0.102(3) Uani 0.50 1 d PD A 1
C24 C 0.729(2) 0.7134(18) 0.0759(9) 0.102(3) Uani 0.50 1 d PD A 1
H24A H 0.7764 0.6280 0.0602 0.154 Uiso 0.50 1 calc PR A 1
H24B H 0.7376 0.7185 0.1184 0.154 Uiso 0.50 1 calc PR A 1
H24C H 0.7628 0.7622 0.0511 0.154 Uiso 0.50 1 calc PR A 1
C25 C 0.519(2) 0.899(2) 0.0962(11) 0.102(3) Uani 0.50 1 d PD A 1
H25A H 0.5129 0.9028 0.1406 0.154 Uiso 0.50 1 calc PR A 1
H25B H 0.4335 0.9433 0.0865 0.154 Uiso 0.50 1 calc PR A 1
H25C H 0.5699 0.9375 0.0767 0.154 Uiso 0.50 1 calc PR A 1
C26 C 0.596(2) 0.743(3) 0.0036(9) 0.102(3) Uani 0.50 1 d PD A 1
H26A H 0.6374 0.6546 -0.0063 0.154 Uiso 0.50 1 calc PR A 1
H26B H 0.6478 0.7779 -0.0187 0.154 Uiso 0.50 1 calc PR A 1
H26C H 0.5125 0.7810 -0.0082 0.154 Uiso 0.50 1 calc PR A 1
C23A C 0.577(3) 0.764(2) 0.0695(9) 0.102(3) Uani 0.50 1 d PD A 2
C24A C 0.728(2) 0.679(2) 0.0555(9) 0.102(3) Uani 0.50 1 d PD A 2
H24D H 0.7611 0.6701 0.0934 0.154 Uiso 0.50 1 calc PR A 2
H24E H 0.7671 0.7162 0.0254 0.154 Uiso 0.50 1 calc PR A 2
H24F H 0.7479 0.5978 0.0394 0.154 Uiso 0.50 1 calc PR A 2
C25A C 0.572(2) 0.872(2) 0.1014(11) 0.102(3) Uani 0.50 1 d PD A 2
H25D H 0.6034 0.8474 0.1397 0.154 Uiso 0.50 1 calc PR A 2
H25E H 0.4840 0.9373 0.1102 0.154 Uiso 0.50 1 calc PR A 2
H25F H 0.6242 0.9021 0.0749 0.154 Uiso 0.50 1 calc PR A 2
C26A C 0.536(2) 0.774(3) 0.0094(9) 0.102(3) Uani 0.50 1 d PD A 2
H26D H 0.5495 0.6945 -0.0048 0.154 Uiso 0.50 1 calc PR A 2
H26E H 0.5851 0.8028 -0.0205 0.154 Uiso 0.50 1 calc PR A 2
H26F H 0.4457 0.8331 0.0142 0.154 Uiso 0.50 1 calc PR A 2
C27 C 0.7431(6) -0.1687(7) 0.2756(3) 0.084(3) Uani 1 1 d D A .
C28 C 0.611(2) -0.156(4) 0.2825(11) 0.079(2) Uani 0.50 1 d PD A 1
H28A H 0.5894 -0.1864 0.3218 0.119 Uiso 0.50 1 calc PR A 1
H28B H 0.6079 -0.2036 0.2492 0.119 Uiso 0.50 1 calc PR A 1
H28C H 0.5497 -0.0698 0.2809 0.119 Uiso 0.50 1 calc PR A 1
C29 C 0.733(2) -0.0776(14) 0.3270(7) 0.079(2) Uani 0.50 1 d PD A 1
H29A H 0.8172 -0.0869 0.3277 0.119 Uiso 0.50 1 calc PR A 1
H29B H 0.6981 -0.0963 0.3668 0.119 Uiso 0.50 1 calc PR A 1
H29C H 0.6772 0.0066 0.3181 0.119 Uiso 0.50 1 calc PR A 1
C30 C 0.8132(17) -0.3166(13) 0.2762(8) 0.079(2) Uani 0.50 1 d PD A 1
H30A H 0.9048 -0.3470 0.2712 0.119 Uiso 0.50 1 calc PR A 1
H30B H 0.7950 -0.3506 0.2425 0.119 Uiso 0.50 1 calc PR A 1
H30C H 0.7824 -0.3417 0.3151 0.119 Uiso 0.50 1 calc PR A 1
C28A C 0.609(2) -0.152(4) 0.2718(11) 0.079(2) Uani 0.50 1 d PD A 2
H28D H 0.6149 -0.2004 0.2364 0.119 Uiso 0.50 1 calc PR A 2
H28E H 0.5518 -0.0655 0.2675 0.119 Uiso 0.50 1 calc PR A 2
H28F H 0.5751 -0.1795 0.3092 0.119 Uiso 0.50 1 calc PR A 2
C29A C 0.750(2) -0.1146(14) 0.3323(7) 0.079(2) Uani 0.50 1 d PD A 2
H29D H 0.8354 -0.1255 0.3301 0.119 Uiso 0.50 1 calc PR A 2
H29E H 0.7285 -0.1555 0.3676 0.119 Uiso 0.50 1 calc PR A 2
H29F H 0.6893 -0.0273 0.3365 0.119 Uiso 0.50 1 calc PR A 2
C30A C 0.8489(16) -0.2915(14) 0.2905(8) 0.079(2) Uani 0.50 1 d PD A 2
H30D H 0.9254 -0.2835 0.2905 0.119 Uiso 0.50 1 calc PR A 2
H30E H 0.8670 -0.3548 0.2597 0.119 Uiso 0.50 1 calc PR A 2
H30F H 0.8217 -0.3143 0.3310 0.119 Uiso 0.50 1 calc PR A 2
C31 C 1.0779(15) -0.232(2) 0.0775(9) 0.099(6) Uani 0.50 1 d PD A 1
C32 C 1.1583(18) -0.358(3) 0.1007(14) 0.099(6) Uani 0.50 1 d PD A 1
H32A H 1.1662 -0.3489 0.1429 0.148 Uiso 0.50 1 calc PR A 1
H32B H 1.2426 -0.3968 0.0748 0.148 Uiso 0.50 1 calc PR A 1
H32C H 1.1173 -0.4098 0.0991 0.148 Uiso 0.50 1 calc PR A 1
C33 C 1.0642(17) -0.245(2) 0.0109(9) 0.099(6) Uani 0.50 1 d PD A 1
H33A H 1.0137 -0.1634 -0.0034 0.148 Uiso 0.50 1 calc PR A 1
H33B H 1.0221 -0.2949 0.0090 0.148 Uiso 0.50 1 calc PR A 1
H33C H 1.1482 -0.2835 -0.0152 0.148 Uiso 0.50 1 calc PR A 1
C34 C 1.1589(16) -0.165(2) 0.0807(8) 0.099(6) Uani 0.50 1 d PD A 1
H34A H 1.1181 -0.0840 0.0646 0.148 Uiso 0.50 1 calc PR A 1
H34B H 1.2436 -0.2129 0.0562 0.148 Uiso 0.50 1 calc PR A 1
H34C H 1.1657 -0.1571 0.1232 0.148 Uiso 0.50 1 calc PR A 1
C31A C 1.062(2) -0.263(2) 0.0737(12) 0.122(8) Uani 0.50 1 d PD A 2
C32A C 1.128(2) -0.386(3) 0.1023(15) 0.122(8) Uani 0.50 1 d PD A 2
H32D H 1.1509 -0.3738 0.1404 0.183 Uiso 0.50 1 calc PR A 2
H32E H 1.2046 -0.4410 0.0738 0.183 Uiso 0.50 1 calc PR A 2
H32F H 1.0707 -0.4225 0.1108 0.183 Uiso 0.50 1 calc PR A 2
C33A C 1.029(2) -0.290(2) 0.0146(11) 0.122(8) Uani 0.50 1 d PD A 2
H33D H 0.9866 -0.2141 -0.0057 0.183 Uiso 0.50 1 calc PR A 2
H33E H 0.9730 -0.3276 0.0244 0.183 Uiso 0.50 1 calc PR A 2
H33F H 1.1070 -0.3467 -0.0127 0.183 Uiso 0.50 1 calc PR A 2
C34A C 1.152(2) -0.206(2) 0.0572(10) 0.122(8) Uani 0.50 1 d PD A 2
H34D H 1.1067 -0.1254 0.0413 0.183 Uiso 0.50 1 calc PR A 2
H34E H 1.2240 -0.2593 0.0259 0.183 Uiso 0.50 1 calc PR A 2
H34F H 1.1823 -0.1983 0.0937 0.183 Uiso 0.50 1 calc PR A 2
C35 C 0.2928(5) 0.2894(5) 0.3385(2) 0.0355(11) Uani 1 1 d . A .
C36 C 0.2100(8) 0.2763(9) 0.2477(4) 0.0831(11) Uani 1 1 d . A .
H36 H 0.1430 0.2721 0.2796 0.100 Uiso 1 1 calc R . .
C37 C 0.1477(8) 0.3928(9) 0.2121(4) 0.0831(11) Uani 1 1 d . . .
H37A H 0.1075 0.4654 0.2409 0.100 Uiso 1 1 calc R A .
H37B H 0.2139 0.3997 0.1815 0.100 Uiso 1 1 calc R . .
C38 C 0.0475(8) 0.3909(9) 0.1794(4) 0.0831(11) Uani 1 1 d . A .
H38A H 0.0150 0.4634 0.1546 0.100 Uiso 1 1 calc R . .
H38B H -0.0243 0.3947 0.2101 0.100 Uiso 1 1 calc R . .
C39 C 0.1054(8) 0.2727(9) 0.1375(4) 0.0831(11) Uani 1 1 d . . .
H39A H 0.0374 0.2692 0.1204 0.100 Uiso 1 1 calc R A .
H39B H 0.1676 0.2760 0.1030 0.100 Uiso 1 1 calc R . .
C40 C 0.1692(8) 0.1596(9) 0.1706(4) 0.0831(11) Uani 1 1 d . A .
H40A H 0.2112 0.0879 0.1412 0.100 Uiso 1 1 calc R . .
H40B H 0.1048 0.1494 0.2010 0.100 Uiso 1 1 calc R . .
C41 C 0.2676(8) 0.1641(9) 0.2033(4) 0.0831(11) Uani 1 1 d . . .
H41A H 0.3365 0.1657 0.1724 0.100 Uiso 1 1 calc R A .
H41B H 0.3048 0.0892 0.2261 0.100 Uiso 1 1 calc R . .
C42 C 0.3911(12) 0.3243(11) 0.4234(5) 0.040(3) Uani 0.50 1 d PD A 1
H42 H 0.3147 0.3253 0.4497 0.048 Uiso 0.50 1 calc PR A 1
C43 C 0.3882(15) 0.4484(13) 0.4374(6) 0.058(3) Uani 0.50 1 d PD A 1
H43A H 0.4628 0.4505 0.4120 0.069 Uiso 0.50 1 calc PR A 1
H43B H 0.3115 0.5161 0.4259 0.069 Uiso 0.50 1 calc PR A 1
C44 C 0.3882(14) 0.4689(14) 0.5053(6) 0.067(4) Uani 0.50 1 d PD A 1
H44A H 0.3099 0.4743 0.5308 0.081 Uiso 0.50 1 calc PR A 1
H44B H 0.3897 0.5470 0.5113 0.081 Uiso 0.50 1 calc PR A 1
C45 C 0.5050(15) 0.3625(14) 0.5253(7) 0.079(5) Uani 0.50 1 d PD A 1
H45A H 0.5003 0.3734 0.5697 0.095 Uiso 0.50 1 calc PR A 1
H45B H 0.5829 0.3634 0.5033 0.095 Uiso 0.50 1 calc PR A 1
C46 C 0.511(2) 0.2373(18) 0.5115(7) 0.086(7) Uani 0.50 1 d PD A 1
H46A H 0.5890 0.1703 0.5220 0.104 Uiso 0.50 1 calc PR A 1
H46B H 0.4377 0.2328 0.5374 0.104 Uiso 0.50 1 calc PR A 1
C47 C 0.5081(13) 0.2194(13) 0.4442(6) 0.056(4) Uani 0.50 1 d PD A 1
H47A H 0.5077 0.1409 0.4379 0.067 Uiso 0.50 1 calc PR A 1
H47B H 0.5859 0.2149 0.4186 0.067 Uiso 0.50 1 calc PR A 1
C42A C 0.3908(15) 0.2730(13) 0.4233(6) 0.0476(14) Uani 0.50 1 d PD A 2
H42A H 0.3167 0.2603 0.4419 0.057 Uiso 0.50 1 calc PR A 2
C43A C 0.3795(13) 0.3890(14) 0.4536(6) 0.0476(14) Uani 0.50 1 d PD A 2
H43C H 0.2984 0.4603 0.4490 0.057 Uiso 0.50 1 calc PR A 2
H43D H 0.4493 0.4052 0.4332 0.057 Uiso 0.50 1 calc PR A 2
C44A C 0.3853(11) 0.3714(12) 0.5221(5) 0.0476(14) Uani 0.50 1 d PD A 2
H44C H 0.3809 0.4451 0.5406 0.057 Uiso 0.50 1 calc PR A 2
H44D H 0.3110 0.3625 0.5429 0.057 Uiso 0.50 1 calc PR A 2
C45A C 0.5059(14) 0.2595(13) 0.5324(7) 0.0476(14) Uani 0.50 1 d PD A 2
H45C H 0.5028 0.2483 0.5768 0.057 Uiso 0.50 1 calc PR A 2
H45D H 0.5800 0.2725 0.5161 0.057 Uiso 0.50 1 calc PR A 2
C46A C 0.5208(12) 0.1436(12) 0.5005(5) 0.0476(14) Uani 0.50 1 d PD A 2
H46C H 0.6034 0.0738 0.5043 0.057 Uiso 0.50 1 calc PR A 2
H46D H 0.4534 0.1239 0.5209 0.057 Uiso 0.50 1 calc PR A 2
C47A C 0.5128(13) 0.1620(13) 0.4328(6) 0.0476(14) Uani 0.50 1 d PD A 2
H47C H 0.5178 0.0881 0.4142 0.057 Uiso 0.50 1 calc PR A 2
H47D H 0.5860 0.1723 0.4115 0.057 Uiso 0.50 1 calc PR A 2
C48 C 0.0861(7) 0.4041(7) 0.4100(4) 0.074(2) Uani 1 1 d D A .
H48 H 0.1157 0.3997 0.4494 0.089 Uiso 1 1 calc R B 1
C49 C 0.100(3) 0.5165(19) 0.3829(19) 0.068(2) Uani 0.50 1 d PD A 1
H49A H 0.1893 0.4954 0.3725 0.102 Uiso 0.50 1 calc PR A 1
H49B H 0.0557 0.5856 0.4132 0.102 Uiso 0.50 1 calc PR A 1
H49C H 0.0621 0.5391 0.3460 0.102 Uiso 0.50 1 calc PR A 1
C50 C -0.0477(11) 0.4384(13) 0.4327(8) 0.068(2) Uani 0.50 1 d PD A 1
H50A H -0.0941 0.4652 0.3988 0.102 Uiso 0.50 1 calc PR A 1
H50B H -0.0835 0.5052 0.4640 0.102 Uiso 0.50 1 calc PR A 1
H50C H -0.0548 0.3678 0.4503 0.102 Uiso 0.50 1 calc PR A 1
C49A C 0.079(3) 0.5240(19) 0.3872(19) 0.068(2) Uani 0.50 1 d PD A 2
H49D H 0.1530 0.5302 0.3945 0.102 Uiso 0.50 1 calc PR A 2
H49E H 0.0018 0.5924 0.4091 0.102 Uiso 0.50 1 calc PR A 2
H49F H 0.0778 0.5267 0.3433 0.102 Uiso 0.50 1 calc PR A 2
C50A C -0.0315(12) 0.3930(13) 0.3877(8) 0.068(2) Uani 0.50 1 d PD A 2
H50D H -0.0128 0.3786 0.3432 0.102 Uiso 0.50 1 calc PR A 2
H50E H -0.1103 0.4691 0.3995 0.102 Uiso 0.50 1 calc PR A 2
H50F H -0.0407 0.3248 0.4073 0.102 Uiso 0.50 1 calc PR A 2
C51 C 0.2126(18) 0.1738(14) 0.4104(8) 0.067(5) Uani 0.50 1 d PD A 1
H51 H 0.1374 0.1633 0.4066 0.080 Uiso 0.50 1 calc PR A 1
C52 C 0.320(4) 0.063(3) 0.3729(17) 0.089(11) Uani 0.50 1 d PD A 1
H52A H 0.4015 0.0569 0.3777 0.133 Uiso 0.50 1 calc PR A 1
H52B H 0.3130 0.0709 0.3297 0.133 Uiso 0.50 1 calc PR A 1
H52C H 0.3161 -0.0113 0.3872 0.133 Uiso 0.50 1 calc PR A 1
C53 C 0.212(2) 0.1635(15) 0.4799(7) 0.089(6) Uani 0.50 1 d PD A 1
H53A H 0.2812 0.1757 0.4897 0.134 Uiso 0.50 1 calc PR A 1
H53B H 0.2241 0.0822 0.4916 0.134 Uiso 0.50 1 calc PR A 1
H53C H 0.1312 0.2259 0.5025 0.134 Uiso 0.50 1 calc PR A 1
C51A C 0.1640(14) 0.1851(12) 0.3942(7) 0.042(3) Uani 0.50 1 d PD A 2
H51A H 0.1343 0.1926 0.4395 0.051 Uiso 0.50 1 calc PR A 2
C52A C 0.292(3) 0.070(3) 0.3824(12) 0.064(9) Uani 0.50 1 d PD A 2
H52D H 0.3249 0.0556 0.3383 0.096 Uiso 0.50 1 calc PR A 2
H52E H 0.2817 -0.0002 0.3984 0.096 Uiso 0.50 1 calc PR A 2
H52F H 0.3514 0.0807 0.4028 0.096 Uiso 0.50 1 calc PR A 2
C53A C 0.0637(12) 0.1708(12) 0.3667(7) 0.054(3) Uani 0.50 1 d PD A 2
H53D H -0.0144 0.2487 0.3718 0.082 Uiso 0.50 1 calc PR A 2
H53E H 0.0464 0.1078 0.3876 0.082 Uiso 0.50 1 calc PR A 2
H53F H 0.0954 0.1468 0.3230 0.082 Uiso 0.50 1 calc PR A 2
C57 C -0.088(3) 1.113(3) 0.510(2) 0.182(6) Uiso 0.50 1 d PD . .
C55 C 0.077(3) 0.953(3) 0.5029(15) 0.182(6) Uiso 0.50 1 d PD . .
C59 C 0.044(4) 0.913(3) 0.465(2) 0.182(6) Uiso 0.50 1 d PD . .
C56 C 0.025(4) 1.071(3) 0.5467(18) 0.182(6) Uiso 0.50 1 d PD . .
C54 C 0.137(4) 0.871(3) 0.5515(17) 0.182(6) Uiso 0.50 1 d PD . .
C58 C -0.070(4) 1.033(4) 0.4529(16) 0.182(6) Uiso 0.50 1 d PD . .
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
O1 Y1 O2 153.00(16) . .
O1 Y1 N3 92.96(16) . .
O2 Y1 N3 94.97(16) . .
O1 Y1 N4 102.20(17) . .
O2 Y1 N4 103.80(17) . .
N3 Y1 N4 57.20(16) . .
O1 Y1 N1 77.26(16) . .
O2 Y1 N1 77.54(16) . .
N3 Y1 N1 128.10(15) . .
N4 Y1 N1 174.60(16) . .
O1 Y1 N2 90.7(2) . .
O2 Y1 N2 90.4(2) . .
N3 Y1 N2 160.58(17) . .
N4 Y1 N2 103.39(17) . .
N1 Y1 N2 71.29(16) . .
O1 Y1 C35 98.85(15) . .
O2 Y1 C35 100.34(15) . .
N3 Y1 C35 28.36(16) . .
N4 Y1 C35 28.84(16) . .
N1 Y1 C35 156.46(16) . .
N2 Y1 C35 132.23(17) . .
C15A N1 C15 9(3) . .
C15A N1 C13 110.5(19) . .
C15 N1 C13 114(2) . .
C15A N1 C14 115.7(18) . .
C15 N1 C14 107.2(16) . .
C13 N1 C14 105.7(4) . .
C15A N1 Y1 108.1(17) . .
C15 N1 Y1 113.4(18) . .
C13 N1 Y1 108.2(3) . .
C14 N1 Y1 108.5(4) . .
C16A N2 C16 34.0(11) . .
C16A N2 C18A 123.1(12) . .
C16 N2 C18A 139.7(11) . .
C16A N2 C17 132.3(12) . .
C16 N2 C17 108.5(12) . .
C18A N2 C17 59.7(11) . .
C16A N2 C18 82.7(12) . .
C16 N2 C18 114.3(11) . .
C18A N2 C18 48.0(10) . .
C17 N2 C18 105.5(10) . .
C16A N2 C17A 94.7(12) . .
C16 N2 C17A 63.6(10) . .
C18A N2 C17A 102.6(12) . .
C17 N2 C17A 46.7(9) . .
C18 N2 C17A 135.7(9) . .
C16A N2 Y1 106.5(8) . .
C16 N2 Y1 104.0(8) . .
C18A N2 Y1 116.1(8) . .
C17 N2 Y1 112.9(6) . .
C18 N2 Y1 111.8(8) . .
C17A N2 Y1 111.2(6) . .
C35 N3 C36 123.3(5) . .
C35 N3 Y1 96.1(3) . .
C36 N3 Y1 140.5(5) . .
C35 N4 C42A 113.5(7) . .
C35 N4 C42 126.2(6) . .
C42A N4 C42 24.6(6) . .
C35 N4 Y1 91.7(3) . .
C42A N4 Y1 149.9(7) . .
C42 N4 Y1 141.5(6) . .
C48 N5 C35 122.9(5) . .
C48 N5 C51A 113.3(8) . .
C35 N5 C51A 123.8(7) . .
C48 N5 C51 118.1(9) . .
C35 N5 C51 112.5(8) . .
C51A N5 C51 26.7(7) . .
C1 O1 Y1 142.3(4) . .
C7 O2 Y1 142.4(4) . .
O1 C1 C6 117.5(6) . .
O1 C1 C2 122.9(6) . .
C6 C1 C2 119.6(6) . .
C3 C2 C1 117.0(6) . .
C3 C2 C19 121.5(6) . .
C1 C2 C19 121.6(6) . .
C4 C3 C2 125.1(7) . .
C4 C3 H3 117.5 . .
C2 C3 H3 117.5 . .
C3 C4 C5 115.8(6) . .
C3 C4 C23A 125.2(11) . .
C5 C4 C23A 119.0(11) . .
C3 C4 C23 123.2(10) . .
C5 C4 C23 120.9(10) . .
C23A C4 C23 3.4(15) . .
C6 C5 C4 121.6(6) . .
C6 C5 H5 119.2 . .
C4 C5 H5 119.2 . .
C5 C6 C1 120.5(6) . .
C5 C6 C13 120.3(6) . .
C1 C6 C13 119.1(6) . .
O2 C7 C12 118.2(6) . .
O2 C7 C8 122.4(6) . .
C12 C7 C8 119.4(6) . .
C9 C8 C7 115.6(7) . .
C9 C8 C27 122.9(7) . .
C7 C8 C27 121.4(5) . .
C10 C9 C8 126.3(7) . .
C10 C9 H9 116.8 . .
C8 C9 H9 116.8 . .
C9 C10 C11 116.0(6) . .
C9 C10 C31 128.1(10) . .
C11 C10 C31 115.1(11) . .
C9 C10 C31A 120.7(13) . .
C11 C10 C31A 122.4(12) . .
C31 C10 C31A 19.1(19) . .
C12 C11 C10 121.4(7) . .
C12 C11 H11 119.3 . .
C10 C11 H11 119.3 . .
C11 C12 C7 120.9(6) . .
C11 C12 C14 119.5(6) . .
C7 C12 C14 119.5(5) . .
N1 C13 C6 116.7(5) . .
N1 C13 H13A 108.1 . .
C6 C13 H13A 108.1 . .
N1 C13 H13B 108.1 . .
C6 C13 H13B 108.1 . .
H13A C13 H13B 107.3 . .
N1 C14 C12 117.1(5) . .
N1 C14 H14A 108.0 . .
C12 C14 H14A 108.0 . .
N1 C14 H14B 108.0 . .
C12 C14 H14B 108.0 . .
H14A C14 H14B 107.3 . .
N1 C15 C16 106(2) . .
N1 C15 H15A 110.6 . .
C16 C15 H15A 110.6 . .
N1 C15 H15B 110.6 . .
C16 C15 H15B 110.6 . .
H15A C15 H15B 108.8 . .
N2 C16 C15 111(2) . .
N2 C16 H16A 109.4 . .
C15 C16 H16A 109.4 . .
N2 C16 H16B 109.4 . .
C15 C16 H16B 109.4 . .
H16A C16 H16B 108.0 . .
C16A C15A N1 122(3) . .
C16A C15A H15C 106.9 . .
N1 C15A H15C 106.9 . .
C16A C15A H15D 106.9 . .
N1 C15A H15D 106.9 . .
H15C C15A H15D 106.7 . .
C15A C16A N2 129.5(18) . .
C15A C16A H16C 104.9 . .
N2 C16A H16C 104.9 . .
C15A C16A H16D 104.9 . .
N2 C16A H16D 104.9 . .
H16C C16A H16D 105.8 . .
N2 C17 H17A 109.5 . .
N2 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
N2 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
N2 C17A H17D 109.5 . .
N2 C17A H17E 109.5 . .
H17D C17A H17E 109.5 . .
N2 C17A H17F 109.5 . .
H17D C17A H17F 109.5 . .
H17E C17A H17F 109.5 . .
N2 C18 H18A 109.5 . .
N2 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
N2 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
N2 C18A H18D 109.5 . .
N2 C18A H18E 109.5 . .
H18D C18A H18E 109.5 . .
N2 C18A H18F 109.5 . .
H18D C18A H18F 109.5 . .
H18E C18A H18F 109.5 . .
C22A C19 C20A 121.1(17) . .
C22A C19 C21 99.8(16) . .
C20A C19 C21 111(2) . .
C22A C19 C21A 96(2) . .
C20A C19 C21A 116(3) . .
C21 C19 C21A 5(4) . .
C22A C19 C20 117.5(16) . .
C20A C19 C20 9(2) . .
C21 C19 C20 105(2) . .
C21A C19 C20 110(3) . .
C22A C19 C2 108.9(9) . .
C20A C19 C2 104.9(11) . .
C21 C19 C2 110.8(19) . .
C21A C19 C2 110(2) . .
C20 C19 C2 113.4(14) . .
C22A C19 C22 27.4(8) . .
C20A C19 C22 94.7(16) . .
C21 C19 C22 119.6(16) . .
C21A C19 C22 117(2) . .
C20 C19 C22 92.6(17) . .
C2 C19 C22 113.5(9) . .
C19 C20 H20A 109.5 . .
C19 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C19 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C19 C21 H21A 109.5 . .
C19 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C19 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C19 C22 H22A 109.5 . .
C19 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C19 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C19 C20A H20D 109.5 . .
C19 C20A H20E 109.5 . .
H20D C20A H20E 109.5 . .
C19 C20A H20F 109.5 . .
H20D C20A H20F 109.5 . .
H20E C20A H20F 109.5 . .
C19 C21A H21D 109.5 . .
C19 C21A H21E 109.5 . .
H21D C21A H21E 109.5 . .
C19 C21A H21F 109.5 . .
H21D C21A H21F 109.5 . .
H21E C21A H21F 109.5 . .
C19 C22A H22D 109.5 . .
C19 C22A H22E 109.5 . .
H22D C22A H22E 109.5 . .
C19 C22A H22F 109.5 . .
H22D C22A H22F 109.5 . .
H22E C22A H22F 109.5 . .
C26 C23 C25 116.8(19) . .
C26 C23 C4 113.1(15) . .
C25 C23 C4 111.9(16) . .
C26 C23 C24 98.1(17) . .
C25 C23 C24 104.2(13) . .
C4 C23 C24 111.5(16) . .
C23 C24 H24A 109.5 . .
C23 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C23 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C23 C25 H25A 109.5 . .
C23 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
C23 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
C23 C26 H26A 109.5 . .
C23 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C23 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
C26A C23A C25A 121(2) . .
C26A C23A C4 109.0(15) . .
C25A C23A C4 113.8(16) . .
C26A C23A C24A 105.8(19) . .
C25A C23A C24A 98.9(17) . .
C4 C23A C24A 106.3(16) . .
C23A C24A H24D 109.5 . .
C23A C24A H24E 109.5 . .
H24D C24A H24E 109.5 . .
C23A C24A H24F 109.5 . .
H24D C24A H24F 109.5 . .
H24E C24A H24F 109.5 . .
C23A C25A H25D 109.5 . .
C23A C25A H25E 109.5 . .
H25D C25A H25E 109.5 . .
C23A C25A H25F 109.5 . .
H25D C25A H25F 109.5 . .
H25E C25A H25F 109.5 . .
C23A C26A H26D 109.5 . .
C23A C26A H26E 109.5 . .
H26D C26A H26E 109.5 . .
C23A C26A H26F 109.5 . .
H26D C26A H26F 109.5 . .
H26E C26A H26F 109.5 . .
C29A C27 C28 107.6(16) . .
C29A C27 C30A 87.9(10) . .
C28 C27 C30A 117.8(16) . .
C29A C27 C8 115.6(11) . .
C28 C27 C8 114.4(9) . .
C30A C27 C8 110.9(8) . .
C29A C27 C28A 114.7(16) . .
C28 C27 C28A 8.9(15) . .
C30A C27 C28A 121.9(17) . .
C8 C27 C28A 105.7(9) . .
C29A C27 C29 15.6(9) . .
C28 C27 C29 105.1(17) . .
C30A C27 C29 102.3(10) . .
C8 C27 C29 104.3(10) . .
C28A C27 C29 110.4(17) . .
C29A C27 C30 110.4(9) . .
C28 C27 C30 95.0(17) . .
C30A C27 C30 27.5(10) . .
C8 C27 C30 112.0(8) . .
C28A C27 C30 97.0(16) . .
C29 C27 C30 125.9(10) . .
C27 C28 H28A 109.5 . .
C27 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
C27 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
C27 C29 H29A 109.5 . .
C27 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
C27 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
C27 C30 H30A 109.5 . .
C27 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
C27 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
C27 C28A H28D 109.5 . .
C27 C28A H28E 109.5 . .
H28D C28A H28E 109.5 . .
C27 C28A H28F 109.5 . .
H28D C28A H28F 109.5 . .
H28E C28A H28F 109.5 . .
C27 C29A H29D 109.5 . .
C27 C29A H29E 109.5 . .
H29D C29A H29E 109.5 . .
C27 C29A H29F 109.5 . .
H29D C29A H29F 109.5 . .
H29E C29A H29F 109.5 . .
C27 C30A H30D 109.5 . .
C27 C30A H30E 109.5 . .
H30D C30A H30E 109.5 . .
C27 C30A H30F 109.5 . .
H30D C30A H30F 109.5 . .
H30E C30A H30F 109.5 . .
C32 C31 C33 110.3(17) . .
C32 C31 C34 102.5(16) . .
C33 C31 C34 110.6(16) . .
C32 C31 C10 111.5(14) . .
C33 C31 C10 108.8(14) . .
C34 C31 C10 113.1(15) . .
C31 C32 H32A 109.5 . .
C31 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
C31 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
C31 C33 H33A 109.5 . .
C31 C33 H33B 109.5 . .
H33A C33 H33B 109.5 . .
C31 C33 H33C 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
C31 C34 H34A 109.5 . .
C31 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
C31 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
C32A C31A C33A 106.0(19) . .
C32A C31A C34A 110.5(19) . .
C33A C31A C34A 109(2) . .
C32A C31A C10 113.0(17) . .
C33A C31A C10 112.7(17) . .
C34A C31A C10 105.9(17) . .
C31A C32A H32D 109.5 . .
C31A C32A H32E 109.5 . .
H32D C32A H32E 109.5 . .
C31A C32A H32F 109.5 . .
H32D C32A H32F 109.5 . .
H32E C32A H32F 109.5 . .
C31A C33A H33D 109.5 . .
C31A C33A H33E 109.5 . .
H33D C33A H33E 109.5 . .
C31A C33A H33F 109.5 . .
H33D C33A H33F 109.5 . .
H33E C33A H33F 109.5 . .
C31A C34A H34D 109.5 . .
C31A C34A H34E 109.5 . .
H34D C34A H34E 109.5 . .
C31A C34A H34F 109.5 . .
H34D C34A H34F 109.5 . .
H34E C34A H34F 109.5 . .
N3 C35 N4 115.0(5) . .
N3 C35 N5 121.9(5) . .
N4 C35 N5 123.1(5) . .
N3 C35 Y1 55.5(3) . .
N4 C35 Y1 59.5(3) . .
N5 C35 Y1 177.4(4) . .
N3 C36 C41 111.2(7) . .
N3 C36 C37 111.0(7) . .
C41 C36 C37 108.9(7) . .
N3 C36 H36 108.6 . .
C41 C36 H36 108.6 . .
C37 C36 H36 108.6 . .
C38 C37 C36 112.0(7) . .
C38 C37 H37A 109.2 . .
C36 C37 H37A 109.2 . .
C38 C37 H37B 109.2 . .
C36 C37 H37B 109.2 . .
H37A C37 H37B 107.9 . .
C37 C38 C39 110.5(7) . .
C37 C38 H38A 109.6 . .
C39 C38 H38A 109.6 . .
C37 C38 H38B 109.6 . .
C39 C38 H38B 109.6 . .
H38A C38 H38B 108.1 . .
C40 C39 C38 112.6(7) . .
C40 C39 H39A 109.1 . .
C38 C39 H39A 109.1 . .
C40 C39 H39B 109.1 . .
C38 C39 H39B 109.1 . .
H39A C39 H39B 107.8 . .
C39 C40 C41 111.8(8) . .
C39 C40 H40A 109.2 . .
C41 C40 H40A 109.2 . .
C39 C40 H40B 109.2 . .
C41 C40 H40B 109.2 . .
H40A C40 H40B 107.9 . .
C40 C41 C36 112.1(7) . .
C40 C41 H41A 109.2 . .
C36 C41 H41A 109.2 . .
C40 C41 H41B 109.2 . .
C36 C41 H41B 109.2 . .
H41A C41 H41B 107.9 . .
N4 C42 C47 109.8(9) . .
N4 C42 C43 117.2(8) . .
C47 C42 C43 108.6(10) . .
N4 C42 H42 106.9 . .
C47 C42 H42 106.9 . .
C43 C42 H42 106.9 . .
C44 C43 C42 113.0(12) . .
C44 C43 H43A 109.0 . .
C42 C43 H43A 109.0 . .
C44 C43 H43B 109.0 . .
C42 C43 H43B 109.0 . .
H43A C43 H43B 107.8 . .
C43 C44 C45 110.3(11) . .
C43 C44 H44A 109.6 . .
C45 C44 H44A 109.6 . .
C43 C44 H44B 109.6 . .
C45 C44 H44B 109.6 . .
H44A C44 H44B 108.1 . .
C44 C45 C46 110.6(13) . .
C44 C45 H45A 109.5 . .
C46 C45 H45A 109.5 . .
C44 C45 H45B 109.5 . .
C46 C45 H45B 109.5 . .
H45A C45 H45B 108.1 . .
C47 C46 C45 111.9(13) . .
C47 C46 H46A 109.2 . .
C45 C46 H46A 109.2 . .
C47 C46 H46B 109.2 . .
C45 C46 H46B 109.2 . .
H46A C46 H46B 107.9 . .
C46 C47 C42 112.3(12) . .
C46 C47 H47A 109.1 . .
C42 C47 H47A 109.1 . .
C46 C47 H47B 109.1 . .
C42 C47 H47B 109.1 . .
H47A C47 H47B 107.9 . .
N4 C42A C47A 112.0(11) . .
N4 C42A C43A 106.2(9) . .
C47A C42A C43A 109.9(11) . .
N4 C42A H42A 109.5 . .
C47A C42A H42A 109.5 . .
C43A C42A H42A 109.5 . .
C42A C43A C44A 110.0(11) . .
C42A C43A H43C 109.7 . .
C44A C43A H43C 109.7 . .
C42A C43A H43D 109.7 . .
C44A C43A H43D 109.7 . .
H43C C43A H43D 108.2 . .
C45A C44A C43A 112.2(11) . .
C45A C44A H44C 109.2 . .
C43A C44A H44C 109.2 . .
C45A C44A H44D 109.2 . .
C43A C44A H44D 109.2 . .
H44C C44A H44D 107.9 . .
C44A C45A C46A 110.8(11) . .
C44A C45A H45C 109.5 . .
C46A C45A H45C 109.5 . .
C44A C45A H45D 109.5 . .
C46A C45A H45D 109.5 . .
H45C C45A H45D 108.1 . .
C47A C46A C45A 111.1(11) . .
C47A C46A H46C 109.4 . .
C45A C46A H46C 109.4 . .
C47A C46A H46D 109.4 . .
C45A C46A H46D 109.4 . .
H46C C46A H46D 108.0 . .
C46A C47A C42A 112.3(11) . .
C46A C47A H47C 109.2 . .
C42A C47A H47C 109.2 . .
C46A C47A H47D 109.2 . .
C42A C47A H47D 109.2 . .
H47C C47A H47D 107.9 . .
N5 C48 C50 129.6(9) . .
N5 C48 C49A 117.8(13) . .
C50 C48 C49A 102.1(13) . .
N5 C48 C49 110.3(12) . .
C50 C48 C49 110.2(13) . .
C49A C48 C49 8.2(19) . .
N5 C48 C50A 96.1(7) . .
C50 C48 C50A 40.9(8) . .
C49A C48 C50A 106.1(16) . .
C49 C48 C50A 111.4(16) . .
N5 C48 H48 100.4 . .
C50 C48 H48 100.4 . .
C49A C48 H48 101.5 . .
C49 C48 H48 100.4 . .
C50A C48 H48 136.1 . .
C48 C49 H49A 109.5 . .
C48 C49 H49B 109.5 . .
C48 C49 H49C 109.5 . .
C48 C50 H50A 109.5 . .
C48 C50 H50B 109.5 . .
C48 C50 H50C 109.5 . .
C48 C49A H49D 109.5 . .
C48 C49A H49E 109.5 . .
H49D C49A H49E 109.5 . .
C48 C49A H49F 109.5 . .
H49D C49A H49F 109.5 . .
H49E C49A H49F 109.5 . .
C48 C50A H50D 109.5 . .
C48 C50A H50E 109.5 . .
H50D C50A H50E 109.5 . .
C48 C50A H50F 109.5 . .
H50D C50A H50F 109.5 . .
H50E C50A H50F 109.5 . .
C52 C51 N5 113.1(19) . .
C52 C51 C53 113(2) . .
N5 C51 C53 121.8(13) . .
C52 C51 H51 101.9 . .
N5 C51 H51 101.9 . .
C53 C51 H51 101.9 . .
N5 C51A C52A 109.0(19) . .
N5 C51A C53A 118.5(10) . .
C52A C51A C53A 112.0(18) . .
N5 C51A H51A 105.5 . .
C52A C51A H51A 105.5 . .
C53A C51A H51A 105.5 . .
C51A C52A H52D 109.5 . .
C51A C52A H52E 109.5 . .
H52D C52A H52E 109.5 . .
C51A C52A H52F 109.5 . .
H52D C52A H52F 109.5 . .
H52E C52A H52F 109.5 . .
C51A C53A H53D 109.5 . .
C51A C53A H53E 109.5 . .
H53D C53A H53E 109.5 . .
C51A C53A H53F 109.5 . .
H53D C53A H53F 109.5 . .
H53E C53A H53F 109.5 . .
C59 C57 C55 97(6) 2_576 2_576
C59 C57 C58 122(5) 2_576 .
C55 C57 C58 33(4) 2_576 .
C59 C57 C54 161(6) 2_576 2_576
C55 C57 C54 69(3) 2_576 2_576
C58 C57 C54 40.7(18) . 2_576
C59 C57 C56 16(6) 2_576 .
C55 C57 C56 102(4) 2_576 .
C58 C57 C56 119(2) . .
C54 C57 C56 150(3) 2_576 .
C57 C55 C58 120(6) 2_576 2_576
C57 C55 C54 80(4) 2_576 .
C58 C55 C54 47(3) 2_576 .
C57 C55 C56 160(6) 2_576 .
C58 C55 C56 46(3) 2_576 .
C54 C55 C56 91(2) . .
C57 C55 C59 138(6) 2_576 2_576
C58 C55 C59 64(3) 2_576 2_576
C54 C55 C59 110(3) . 2_576
C56 C55 C59 30.1(18) . 2_576
C57 C55 C55 101(5) 2_576 2_576
C58 C55 C55 98(4) 2_576 2_576
C54 C55 C55 132(4) . 2_576
C56 C55 C55 71(2) . 2_576
C59 C55 C55 41.4(16) 2_576 2_576
C57 C55 C56 53(3) 2_576 2_576
C58 C55 C56 135(5) 2_576 2_576
C54 C55 C56 126(3) . 2_576
C56 C55 C56 122(2) . 2_576
C59 C55 C56 92(2) 2_576 2_576
C55 C55 C56 51.1(17) 2_576 2_576
C57 C59 C56 149(10) 2_576 2_576
C57 C59 C58 139(5) 2_576 .
C56 C59 C58 47(3) 2_576 .
C57 C59 C55 105(5) 2_576 2_576
C56 C59 C55 68(3) 2_576 2_576
C58 C59 C55 35.1(16) . 2_576
C59 C56 C58 100(4) 2_576 2_576
C59 C56 C57 15(5) 2_576 .
C58 C56 C57 106(3) 2_576 .
C59 C56 C55 82(4) 2_576 .
C58 C56 C55 38(2) 2_576 .
C57 C56 C55 80.4(16) . .
C59 C56 C55 25(3) 2_576 2_576
C58 C56 C55 82(3) 2_576 2_576
C57 C56 C55 24.7(16) . 2_576
C55 C56 C55 58(2) . 2_576
C58 C54 C55 41(2) 2_576 .
C58 C54 C57 70(3) 2_576 2_576
C55 C54 C57 31(2) . 2_576
C55 C58 C54 92(4) 2_576 2_576
C55 C58 C56 96(4) 2_576 2_576
C54 C58 C56 162(5) 2_576 2_576
C55 C58 C59 81(3) 2_576 .
C54 C58 C59 165(5) 2_576 .
C56 C58 C59 33(3) 2_576 .
C55 C58 C57 27(3) 2_576 .
C54 C58 C57 70(3) 2_576 .
C56 C58 C57 122(3) 2_576 .
C59 C58 C57 99(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Y1 O1 2.137(4) .
Y1 O2 2.141(4) .
Y1 N3 2.300(4) .
Y1 N4 2.391(5) .
Y1 N1 2.563(5) .
Y1 N2 2.576(5) .
Y1 C35 2.775(5) .
N1 C15A 1.483(14) .
N1 C15 1.487(14) .
N1 C13 1.487(8) .
N1 C14 1.491(8) .
N2 C16A 1.407(13) .
N2 C16 1.422(15) .
N2 C18A 1.423(15) .
N2 C17 1.508(13) .
N2 C18 1.507(16) .
N2 C17A 1.541(15) .
N3 C35 1.326(7) .
N3 C36 1.440(9) .
N4 C35 1.339(7) .
N4 C42A 1.461(12) .
N4 C42 1.504(11) .
N5 C48 1.398(8) .
N5 C35 1.422(7) .
N5 C51A 1.489(11) .
N5 C51 1.524(14) .
O1 C1 1.353(8) .
O2 C7 1.360(7) .
C1 C6 1.401(9) .
C1 C2 1.402(9) .
C2 C3 1.399(9) .
C2 C19 1.544(10) .
C3 C4 1.383(10) .
C3 H3 0.9400 .
C4 C5 1.400(10) .
C4 C23A 1.529(15) .
C4 C23 1.542(15) .
C5 C6 1.387(9) .
C5 H5 0.9400 .
C6 C13 1.501(8) .
C7 C12 1.395(9) .
C7 C8 1.422(10) .
C8 C9 1.398(9) .
C8 C27 1.532(10) .
C9 C10 1.363(11) .
C9 H9 0.9400 .
C10 C11 1.394(10) .
C10 C31 1.547(14) .
C10 C31A 1.552(15) .
C11 C12 1.384(8) .
C11 H11 0.9400 .
C12 C14 1.506(9) .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C15 C16 1.69(4) .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C15A C16A 1.28(4) .
C15A H15C 0.9800 .
C15A H15D 0.9800 .
C16A H16C 0.9800 .
C16A H16D 0.9800 .
C17 H17A 0.9700 .
C17 H17B 0.9700 .
C17 H17C 0.9700 .
C17A H17D 0.9700 .
C17A H17E 0.9700 .
C17A H17F 0.9700 .
C18 H18A 0.9700 .
C18 H18B 0.9700 .
C18 H18C 0.9700 .
C18A H18D 0.9700 .
C18A H18E 0.9700 .
C18A H18F 0.9700 .
C19 C22A 1.514(13) .
C19 C20A 1.516(17) .
C19 C21 1.519(17) .
C19 C21A 1.526(18) .
C19 C20 1.538(16) .
C19 C22 1.586(15) .
C20 H20A 0.9700 .
C20 H20B 0.9700 .
C20 H20C 0.9700 .
C21 H21A 0.9700 .
C21 H21B 0.9700 .
C21 H21C 0.9700 .
C22 H22A 0.9700 .
C22 H22B 0.9700 .
C22 H22C 0.9700 .
C20A H20D 0.9700 .
C20A H20E 0.9700 .
C20A H20F 0.9700 .
C21A H21D 0.9700 .
C21A H21E 0.9700 .
C21A H21F 0.9700 .
C22A H22D 0.9700 .
C22A H22E 0.9700 .
C22A H22F 0.9700 .
C23 C26 1.515(17) .
C23 C25 1.516(16) .
C23 C24 1.612(17) .
C24 H24A 0.9700 .
C24 H24B 0.9700 .
C24 H24C 0.9700 .
C25 H25A 0.9700 .
C25 H25B 0.9700 .
C25 H25C 0.9700 .
C26 H26A 0.9700 .
C26 H26B 0.9700 .
C26 H26C 0.9700 .
C23A C26A 1.477(17) .
C23A C25A 1.498(17) .
C23A C24A 1.593(18) .
C24A H24D 0.9700 .
C24A H24E 0.9700 .
C24A H24F 0.9700 .
C25A H25D 0.9700 .
C25A H25E 0.9700 .
C25A H25F 0.9700 .
C26A H26D 0.9700 .
C26A H26E 0.9700 .
C26A H26F 0.9700 .
C27 C29A 1.468(16) .
C27 C28 1.505(17) .
C27 C30A 1.524(13) .
C27 C28A 1.551(17) .
C27 C29 1.570(16) .
C27 C30 1.605(14) .
C28 H28A 0.9700 .
C28 H28B 0.9700 .
C28 H28C 0.9700 .
C29 H29A 0.9700 .
C29 H29B 0.9700 .
C29 H29C 0.9700 .
C30 H30A 0.9700 .
C30 H30B 0.9700 .
C30 H30C 0.9700 .
C28A H28D 0.9700 .
C28A H28E 0.9700 .
C28A H28F 0.9700 .
C29A H29D 0.9700 .
C29A H29E 0.9700 .
C29A H29F 0.9700 .
C30A H30D 0.9700 .
C30A H30E 0.9700 .
C30A H30F 0.9700 .
C31 C32 1.524(16) .
C31 C33 1.530(16) .
C31 C34 1.548(17) .
C32 H32A 0.9700 .
C32 H32B 0.9700 .
C32 H32C 0.9700 .
C33 H33A 0.9700 .
C33 H33B 0.9700 .
C33 H33C 0.9700 .
C34 H34A 0.9700 .
C34 H34B 0.9700 .
C34 H34C 0.9700 .
C31A C32A 1.520(17) .
C31A C33A 1.521(17) .
C31A C34A 1.524(18) .
C32A H32D 0.9700 .
C32A H32E 0.9700 .
C32A H32F 0.9700 .
C33A H33D 0.9700 .
C33A H33E 0.9700 .
C33A H33F 0.9700 .
C34A H34D 0.9700 .
C34A H34E 0.9700 .
C34A H34F 0.9700 .
C36 C41 1.517(11) .
C36 C37 1.532(13) .
C36 H36 0.9900 .
C37 C38 1.522(10) .
C37 H37A 0.9800 .
C37 H37B 0.9800 .
C38 C39 1.538(11) .
C38 H38A 0.9800 .
C38 H38B 0.9800 .
C39 C40 1.477(12) .
C39 H39A 0.9800 .
C39 H39B 0.9800 .
C40 C41 1.515(10) .
C40 H40A 0.9800 .
C40 H40B 0.9800 .
C41 H41A 0.9800 .
C41 H41B 0.9800 .
C42 C47 1.533(13) .
C42 C43 1.546(14) .
C42 H42 0.9900 .
C43 C44 1.527(14) .
C43 H43A 0.9800 .
C43 H43B 0.9800 .
C44 C45 1.532(15) .
C44 H44A 0.9800 .
C44 H44B 0.9800 .
C45 C46 1.545(17) .
C45 H45A 0.9800 .
C45 H45B 0.9800 .
C46 C47 1.515(14) .
C46 H46A 0.9800 .
C46 H46B 0.9800 .
C47 H47A 0.9800 .
C47 H47B 0.9800 .
C42A C47A 1.509(14) .
C42A C43A 1.533(14) .
C42A H42A 0.9900 .
C43A C44A 1.527(13) .
C43A H43C 0.9800 .
C43A H43D 0.9800 .
C44A C45A 1.510(14) .
C44A H44C 0.9800 .
C44A H44D 0.9800 .
C45A C46A 1.530(14) .
C45A H45C 0.9800 .
C45A H45D 0.9800 .
C46A C47A 1.516(13) .
C46A H46C 0.9800 .
C46A H46D 0.9800 .
C47A H47C 0.9800 .
C47A H47D 0.9800 .
C48 C50 1.453(13) .
C48 C49A 1.504(17) .
C48 C49 1.547(17) .
C48 C50A 1.642(13) .
C48 H48 0.9900 .
C49 H49A 0.9700 .
C49 H49B 0.9700 .
C49 H49C 0.9700 .
C50 H50A 0.9700 .
C50 H50B 0.9700 .
C50 H50C 0.9700 .
C49A H49D 0.9700 .
C49A H49E 0.9700 .
C49A H49F 0.9700 .
C50A H50D 0.9700 .
C50A H50E 0.9700 .
C50A H50F 0.9700 .
C51 C52 1.507(18) .
C51 C53 1.533(16) .
C51 H51 0.9900 .
C52 H52A 0.9700 .
C52 H52B 0.9700 .
C52 H52C 0.9700 .
C53 H53A 0.9700 .
C53 H53B 0.9700 .
C53 H53C 0.9700 .
C51A C52A 1.512(17) .
C51A C53A 1.526(14) .
C51A H51A 0.9900 .
C52A H52D 0.9700 .
C52A H52E 0.9700 .
C52A H52F 0.9700 .
C53A H53D 0.9700 .
C53A H53E 0.9700 .
C53A H53F 0.9700 .
C57 C59 0.78(5) 2_576
C57 C55 0.82(5) 2_576
C57 C58 1.556(19) .
C57 C54 1.56(5) 2_576
C57 C56 1.570(19) .
C55 C57 0.82(5) 2_576
C55 C58 0.98(5) 2_576
C55 C54 1.478(19) .
C55 C56 1.569(19) .
C55 C59 1.68(5) 2_576
C55 C55 1.70(6) 2_576
C55 C56 1.91(5) 2_576
C59 C57 0.78(5) 2_576
C59 C56 0.85(5) 2_576
C59 C58 1.527(19) .
C59 C55 1.68(5) 2_576
C56 C59 0.85(5) 2_576
C56 C58 1.13(4) 2_576
C56 C55 1.91(5) 2_576
C54 C58 1.08(4) 2_576
C54 C57 1.56(5) 2_576
C58 C55 0.98(5) 2_576
C58 C54 1.08(4) 2_576
C58 C56 1.13(4) 2_576
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
O1 Y1 N1 C15A 92.0(19) . .
O2 Y1 N1 C15A -97.8(19) . .
N3 Y1 N1 C15A 175.7(19) . .
N4 Y1 N1 C15A 7(3) . .
N2 Y1 N1 C15A -3.1(19) . .
C35 Y1 N1 C15A 174.9(19) . .
O1 Y1 N1 C15 99(2) . .
O2 Y1 N1 C15 -91(2) . .
N3 Y1 N1 C15 -177(2) . .
N4 Y1 N1 C15 14(3) . .
N2 Y1 N1 C15 4(2) . .
C35 Y1 N1 C15 -178(2) . .
O1 Y1 N1 C13 -27.7(3) . .
O2 Y1 N1 C13 142.5(4) . .
N3 Y1 N1 C13 56.0(4) . .
N4 Y1 N1 C13 -112.5(17) . .
N2 Y1 N1 C13 -122.8(4) . .
C35 Y1 N1 C13 55.2(6) . .
O1 Y1 N1 C14 -141.8(4) . .
O2 Y1 N1 C14 28.4(3) . .
N3 Y1 N1 C14 -58.2(4) . .
N4 Y1 N1 C14 133.3(17) . .
N2 Y1 N1 C14 123.1(4) . .
C35 Y1 N1 C14 -58.9(6) . .
O1 Y1 N2 C16A -81.4(11) . .
O2 Y1 N2 C16A 71.7(11) . .
N3 Y1 N2 C16A 177.8(11) . .
N4 Y1 N2 C16A 175.9(11) . .
N1 Y1 N2 C16A -5.0(11) . .
C35 Y1 N2 C16A 176.0(11) . .
O1 Y1 N2 C16 -46.2(9) . .
O2 Y1 N2 C16 106.8(9) . .
N3 Y1 N2 C16 -147.0(9) . .
N4 Y1 N2 C16 -148.9(9) . .
N1 Y1 N2 C16 30.1(9) . .
C35 Y1 N2 C16 -148.8(8) . .
O1 Y1 N2 C18A 137.4(11) . .
O2 Y1 N2 C18A -69.6(11) . .
N3 Y1 N2 C18A 36.5(14) . .
N4 Y1 N2 C18A 34.7(12) . .
N1 Y1 N2 C18A -146.3(12) . .
C35 Y1 N2 C18A 34.7(12) . .
O1 Y1 N2 C17 71.2(10) . .
O2 Y1 N2 C17 -135.8(10) . .
N3 Y1 N2 C17 -29.6(13) . .
N4 Y1 N2 C17 -31.5(10) . .
N1 Y1 N2 C17 147.5(10) . .
C35 Y1 N2 C17 -31.4(11) . .
O1 Y1 N2 C18 -170.0(8) . .
O2 Y1 N2 C18 -17.0(8) . .
N3 Y1 N2 C18 89.2(10) . .
N4 Y1 N2 C18 87.3(8) . .
N1 Y1 N2 C18 -93.7(8) . .
C35 Y1 N2 C18 87.4(8) . .
O1 Y1 N2 C17A 20.6(7) . .
O2 Y1 N2 C17A 173.6(7) . .
N3 Y1 N2 C17A -80.3(10) . .
N4 Y1 N2 C17A -82.1(7) . .
N1 Y1 N2 C17A 96.9(7) . .
C35 Y1 N2 C17A -82.1(8) . .
O1 Y1 N3 C35 -103.2(3) . .
O2 Y1 N3 C35 102.6(3) . .
N4 Y1 N3 C35 -0.6(3) . .
N1 Y1 N3 C35 -179.3(3) . .
N2 Y1 N3 C35 -2.8(7) . .
O1 Y1 N3 C36 74.5(7) . .
O2 Y1 N3 C36 -79.7(7) . .
N4 Y1 N3 C36 177.1(8) . .
N1 Y1 N3 C36 -1.6(8) . .
N2 Y1 N3 C36 174.9(8) . .
C35 Y1 N3 C36 177.7(9) . .
O1 Y1 N4 C35 86.2(3) . .
O2 Y1 N4 C35 -86.4(3) . .
N3 Y1 N4 C35 0.6(3) . .
N1 Y1 N4 C35 169.9(16) . .
N2 Y1 N4 C35 179.9(3) . .
O1 Y1 N4 C42A -125.8(13) . .
O2 Y1 N4 C42A 61.6(13) . .
N3 Y1 N4 C42A 148.6(14) . .
N1 Y1 N4 C42A -42(3) . .
N2 Y1 N4 C42A -32.2(13) . .
C35 Y1 N4 C42A 148.0(15) . .
O1 Y1 N4 C42 -84.0(9) . .
O2 Y1 N4 C42 103.4(9) . .
N3 Y1 N4 C42 -169.6(9) . .
N1 Y1 N4 C42 0(2) . .
N2 Y1 N4 C42 9.7(9) . .
C35 Y1 N4 C42 -170.2(10) . .
O2 Y1 O1 C1 -42.0(8) . .
N3 Y1 O1 C1 -149.0(7) . .
N4 Y1 O1 C1 153.9(6) . .
N1 Y1 O1 C1 -20.6(6) . .
N2 Y1 O1 C1 50.1(7) . .
C35 Y1 O1 C1 -176.9(6) . .
O1 Y1 O2 C7 38.8(8) . .
N3 Y1 O2 C7 145.3(6) . .
N4 Y1 O2 C7 -157.2(6) . .
N1 Y1 O2 C7 17.4(6) . .
N2 Y1 O2 C7 -53.3(6) . .
C35 Y1 O2 C7 173.5(6) . .
Y1 O1 C1 C6 33.1(11) . .
Y1 O1 C1 C2 -146.1(6) . .
O1 C1 C2 C3 172.4(8) . .
C6 C1 C2 C3 -6.8(12) . .
O1 C1 C2 C19 -7.1(12) . .
C6 C1 C2 C19 173.7(7) . .
C1 C2 C3 C4 1.8(14) . .
C19 C2 C3 C4 -178.7(9) . .
C2 C3 C4 C5 3.9(15) . .
C2 C3 C4 C23A -176.0(14) . .
C2 C3 C4 C23 -172.7(14) . .
C3 C4 C5 C6 -4.7(13) . .
C23A C4 C5 C6 175.3(13) . .
C23 C4 C5 C6 172.0(13) . .
C4 C5 C6 C1 -0.2(12) . .
C4 C5 C6 C13 176.3(7) . .
O1 C1 C6 C5 -173.1(7) . .
C2 C1 C6 C5 6.2(11) . .
O1 C1 C6 C13 10.3(10) . .
C2 C1 C6 C13 -170.4(7) . .
Y1 O2 C7 C12 -29.7(10) . .
Y1 O2 C7 C8 149.4(6) . .
O2 C7 C8 C9 -173.9(8) . .
C12 C7 C8 C9 5.2(12) . .
O2 C7 C8 C27 8.3(12) . .
C12 C7 C8 C27 -172.6(7) . .
C7 C8 C9 C10 -1.0(15) . .
C27 C8 C9 C10 176.7(10) . .
C8 C9 C10 C11 -3.3(16) . .
C8 C9 C10 C31 165.4(16) . .
C8 C9 C10 C31A -173.1(16) . .
C9 C10 C11 C12 3.5(14) . .
C31 C10 C11 C12 -166.7(13) . .
C31A C10 C11 C12 173.2(16) . .
C10 C11 C12 C7 0.5(12) . .
C10 C11 C12 C14 -174.6(8) . .
O2 C7 C12 C11 174.0(7) . .
C8 C7 C12 C11 -5.1(11) . .
O2 C7 C12 C14 -10.8(10) . .
C8 C7 C12 C14 170.1(7) . .
C15A N1 C13 C6 -49.2(19) . .
C15 N1 C13 C6 -57.8(18) . .
C14 N1 C13 C6 -175.0(5) . .
Y1 N1 C13 C6 69.0(6) . .
C5 C6 C13 N1 117.8(7) . .
C1 C6 C13 N1 -65.6(9) . .
C15A N1 C14 C12 53(2) . .
C15 N1 C14 C12 55(2) . .
C13 N1 C14 C12 175.9(5) . .
Y1 N1 C14 C12 -68.2(6) . .
C11 C12 C14 N1 -120.4(7) . .
C7 C12 C14 N1 64.4(9) . .
C15A N1 C15 C16 21(23) . .
C13 N1 C15 C16 92(3) . .
C14 N1 C15 C16 -152(2) . .
Y1 N1 C15 C16 -32(3) . .
C16A N2 C16 C15 38.9(19) . .
C18A N2 C16 C15 115(2) . .
C17 N2 C16 C15 179.7(14) . .
C18 N2 C16 C15 62.3(17) . .
C17A N2 C16 C15 -166.9(18) . .
Y1 N2 C16 C15 -59.9(15) . .
N1 C15 C16 N2 65(3) . .
C15 N1 C15A C16A -116(28) . .
C13 N1 C15A C16A 131(3) . .
C14 N1 C15A C16A -109(4) . .
Y1 N1 C15A C16A 13(4) . .
N1 C15A C16A N2 -23(6) . .
C16 N2 C16A C15A -74(4) . .
C18A N2 C16A C15A 155(3) . .
C17 N2 C16A C15A -128(3) . .
C18 N2 C16A C15A 128(4) . .
C17A N2 C16A C15A -97(4) . .
Y1 N2 C16A C15A 17(4) . .
C3 C2 C19 C22A -7.5(14) . .
C1 C2 C19 C22A 172.0(10) . .
C3 C2 C19 C20A 123.5(17) . .
C1 C2 C19 C20A -57.0(18) . .
C3 C2 C19 C21 -116.3(18) . .
C1 C2 C19 C21 63.2(18) . .
C3 C2 C19 C21A -111(2) . .
C1 C2 C19 C21A 68(2) . .
C3 C2 C19 C20 125(2) . .
C1 C2 C19 C20 -55(2) . .
C3 C2 C19 C22 21.5(14) . .
C1 C2 C19 C22 -159.0(10) . .
C3 C4 C23 C26 -143.2(18) . .
C5 C4 C23 C26 40(3) . .
C23A C4 C23 C26 -16(30) . .
C3 C4 C23 C25 -9(2) . .
C5 C4 C23 C25 174.7(13) . .
C23A C4 C23 C25 118(33) . .
C3 C4 C23 C24 107.3(16) . .
C5 C4 C23 C24 -69.1(17) . .
C23A C4 C23 C24 -126(32) . .
C3 C4 C23A C26A -117.6(19) . .
C5 C4 C23A C26A 62(2) . .
C23 C4 C23A C26A -172(33) . .
C3 C4 C23A C25A 21(3) . .
C5 C4 C23A C25A -158.9(16) . .
C23 C4 C23A C25A -34(31) . .
C3 C4 C23A C24A 128.8(15) . .
C5 C4 C23A C24A -51.1(17) . .
C23 C4 C23A C24A 74(32) . .
C9 C8 C27 C29A 110.5(12) . .
C7 C8 C27 C29A -71.9(12) . .
C9 C8 C27 C28 -123.7(19) . .
C7 C8 C27 C28 54(2) . .
C9 C8 C27 C30A 12.5(14) . .
C7 C8 C27 C30A -169.9(11) . .
C9 C8 C27 C28A -121.6(17) . .
C7 C8 C27 C28A 56.0(18) . .
C9 C8 C27 C29 122.0(11) . .
C7 C8 C27 C29 -60.4(11) . .
C9 C8 C27 C30 -17.1(13) . .
C7 C8 C27 C30 160.4(10) . .
C9 C10 C31 C32 11(2) . .
C11 C10 C31 C32 -179.7(15) . .
C31A C10 C31 C32 -62(6) . .
C9 C10 C31 C33 133.4(16) . .
C11 C10 C31 C33 -57.8(19) . .
C31A C10 C31 C33 60(5) . .
C9 C10 C31 C34 -103.4(19) . .
C11 C10 C31 C34 65.5(19) . .
C31A C10 C31 C34 -177(7) . .
C9 C10 C31A C32A -6(3) . .
C11 C10 C31A C32A -175.3(16) . .
C31 C10 C31A C32A 112(6) . .
C9 C10 C31A C33A 114.1(19) . .
C11 C10 C31A C33A -55(2) . .
C31 C10 C31A C33A -128(7) . .
C9 C10 C31A C34A -127.3(17) . .
C11 C10 C31A C34A 64(2) . .
C31 C10 C31A C34A -9(4) . .
C36 N3 C35 N4 -177.3(6) . .
Y1 N3 C35 N4 1.0(5) . .
C36 N3 C35 N5 1.4(9) . .
Y1 N3 C35 N5 179.6(4) . .
C36 N3 C35 Y1 -178.3(7) . .
C42A N4 C35 N3 -164.1(7) . .
C42 N4 C35 N3 171.5(7) . .
Y1 N4 C35 N3 -1.0(5) . .
C42A N4 C35 N5 17.3(9) . .
C42 N4 C35 N5 -7.1(10) . .
Y1 N4 C35 N5 -179.6(4) . .
C42A N4 C35 Y1 -163.1(8) . .
C42 N4 C35 Y1 172.4(8) . .
C48 N5 C35 N3 -104.1(8) . .
C51A N5 C35 N3 77.1(10) . .
C51 N5 C35 N3 104.7(9) . .
C48 N5 C35 N4 74.4(9) . .
C51A N5 C35 N4 -104.4(9) . .
C51 N5 C35 N4 -76.8(9) . .
C48 N5 C35 Y1 -97(8) . .
C51A N5 C35 Y1 84(8) . .
C51 N5 C35 Y1 111(8) . .
O1 Y1 C35 N3 79.7(3) . .
O2 Y1 C35 N3 -81.2(3) . .
N4 Y1 C35 N3 178.9(5) . .
N1 Y1 C35 N3 1.3(6) . .
N2 Y1 C35 N3 178.7(3) . .
O1 Y1 C35 N4 -99.2(3) . .
O2 Y1 C35 N4 99.9(3) . .
N3 Y1 C35 N4 -178.9(5) . .
N1 Y1 C35 N4 -177.6(4) . .
N2 Y1 C35 N4 -0.2(4) . .
O1 Y1 C35 N5 73(8) . .
O2 Y1 C35 N5 -88(8) . .
N3 Y1 C35 N5 -7(8) . .
N4 Y1 C35 N5 172(8) . .
N1 Y1 C35 N5 -6(8) . .
N2 Y1 C35 N5 172(8) . .
C35 N3 C36 C41 -126.2(7) . .
Y1 N3 C36 C41 56.5(11) . .
C35 N3 C36 C37 112.4(7) . .
Y1 N3 C36 C37 -64.9(9) . .
N3 C36 C37 C38 179.5(6) . .
C41 C36 C37 C38 56.7(9) . .
C36 C37 C38 C39 -54.6(10) . .
C37 C38 C39 C40 52.9(10) . .
C38 C39 C40 C41 -53.6(10) . .
C39 C40 C41 C36 56.4(11) . .
N3 C36 C41 C40 -179.4(7) . .
C37 C36 C41 C40 -56.8(10) . .
C35 N4 C42 C47 123.1(9) . .
C42A N4 C42 C47 57(2) . .
Y1 N4 C42 C47 -69.1(13) . .
C35 N4 C42 C43 -112.4(11) . .
C42A N4 C42 C43 -178(3) . .
Y1 N4 C42 C43 55.4(13) . .
N4 C42 C43 C44 178.7(10) . .
C47 C42 C43 C44 -56.2(14) . .
C42 C43 C44 C45 57.0(17) . .
C43 C44 C45 C46 -54.7(18) . .
C44 C45 C46 C47 55(2) . .
C45 C46 C47 C42 -56(2) . .
N4 C42 C47 C46 -175.4(12) . .
C43 C42 C47 C46 55.2(16) . .
C35 N4 C42A C47A 118.7(11) . .
C42 N4 C42A C47A -115(3) . .
Y1 N4 C42A C47A -26(2) . .
C35 N4 C42A C43A -121.3(10) . .
C42 N4 C42A C43A 5.4(16) . .
Y1 N4 C42A C43A 94.1(14) . .
N4 C42A C43A C44A -178.3(10) . .
C47A C42A C43A C44A -56.9(14) . .
C42A C43A C44A C45A 56.9(16) . .
C43A C44A C45A C46A -55.1(16) . .
C44A C45A C46A C47A 53.6(16) . .
C45A C46A C47A C42A -55.7(16) . .
N4 C42A C47A C46A 175.2(11) . .
C43A C42A C47A C46A 57.3(15) . .
C35 N5 C48 C50 153.6(11) . .
C51A N5 C48 C50 -27.4(15) . .
C51 N5 C48 C50 -56.7(15) . .
C35 N5 C48 C49A 16(2) . .
C51A N5 C48 C49A -165(2) . .
C51 N5 C48 C49A 165(2) . .
C35 N5 C48 C49 12(2) . .
C51A N5 C48 C49 -169.1(19) . .
C51 N5 C48 C49 161.7(19) . .
C35 N5 C48 C50A 127.5(8) . .
C51A N5 C48 C50A -53.6(10) . .
C51 N5 C48 C50A -82.8(11) . .
C48 N5 C51 C52 -180(2) . .
C35 N5 C51 C52 -27(2) . .
C51A N5 C51 C52 94(4) . .
C48 N5 C51 C53 -41(2) . .
C35 N5 C51 C53 112.2(16) . .
C51A N5 C51 C53 -127(4) . .
C48 N5 C51A C52A -156.2(13) . .
C35 N5 C51A C52A 22.8(16) . .
C51 N5 C51A C52A -50(2) . .
C48 N5 C51A C53A 74.3(14) . .
C35 N5 C51A C53A -106.8(13) . .
C51 N5 C51A C53A -179(3) . .
C55 C57 C56 C59 -74(15) 2_576 2_576
C58 C57 C56 C59 -105(15) . 2_576
C54 C57 C56 C59 -143(17) 2_576 2_576
C59 C57 C56 C58 66(13) 2_576 2_576
C55 C57 C56 C58 -8(6) 2_576 2_576
C58 C57 C56 C58 -38(6) . 2_576
C54 C57 C56 C58 -76(8) 2_576 2_576
C59 C57 C56 C55 95(14) 2_576 .
C55 C57 C56 C55 20(6) 2_576 .
C58 C57 C56 C55 -10(4) . .
C54 C57 C56 C55 -48(7) 2_576 .
C59 C57 C56 C55 74(15) 2_576 2_576
C58 C57 C56 C55 -30(4) . 2_576
C54 C57 C56 C55 -68(6) 2_576 2_576
C57 C55 C56 C59 -67(12) 2_576 2_576
C58 C55 C56 C59 -118(7) 2_576 2_576
C54 C55 C56 C59 -130(5) . 2_576
C55 C55 C56 C59 5(5) 2_576 2_576
C56 C55 C56 C59 5(5) 2_576 2_576
C57 C55 C56 C58 51(11) 2_576 2_576
C54 C55 C56 C58 -12(5) . 2_576
C59 C55 C56 C58 118(7) 2_576 2_576
C55 C55 C56 C58 123(6) 2_576 2_576
C56 C55 C56 C58 123(6) 2_576 2_576
C57 C55 C56 C57 -82(12) 2_576 .
C58 C55 C56 C57 -133(5) 2_576 .
C54 C55 C56 C57 -145(3) . .
C59 C55 C56 C57 -15(5) 2_576 .
C55 C55 C56 C57 -10(3) 2_576 .
C56 C55 C56 C57 -10(3) 2_576 .
C57 C55 C56 C55 -72(12) 2_576 2_576
C58 C55 C56 C55 -123(6) 2_576 2_576
C54 C55 C56 C55 -135(4) . 2_576
C59 C55 C56 C55 -5(5) 2_576 2_576
C56 C55 C56 C55 0.000(4) 2_576 2_576
C57 C55 C54 C58 -150(8) 2_576 2_576
C56 C55 C54 C58 12(5) . 2_576
C59 C55 C54 C58 -12(5) 2_576 2_576
C55 C55 C54 C58 -54(5) 2_576 2_576
C56 C55 C54 C58 -121(6) 2_576 2_576
C58 C55 C54 C57 150(8) 2_576 2_576
C56 C55 C54 C57 162(6) . 2_576
C59 C55 C54 C57 138(7) 2_576 2_576
C55 C55 C54 C57 96(8) 2_576 2_576
C56 C55 C54 C57 29(4) 2_576 2_576
C57 C59 C58 C55 -19(12) 2_576 2_576
C56 C59 C58 C55 116(7) 2_576 2_576
C57 C59 C58 C54 41(24) 2_576 2_576
C56 C59 C58 C54 177(19) 2_576 2_576
C55 C59 C58 C54 60(16) 2_576 2_576
C57 C59 C58 C56 -136(15) 2_576 2_576
C55 C59 C58 C56 -116(7) 2_576 2_576
C57 C59 C58 C57 1(14) 2_576 .
C56 C59 C58 C57 136(6) 2_576 .
C55 C59 C58 C57 20(4) 2_576 .
C59 C57 C58 C55 47(9) 2_576 2_576
C54 C57 C58 C55 -143(9) 2_576 2_576
C56 C57 C58 C55 65(8) . 2_576
C59 C57 C58 C54 -170(9) 2_576 2_576
C55 C57 C58 C54 143(9) 2_576 2_576
C56 C57 C58 C54 -152(5) . 2_576
C59 C57 C58 C56 26(10) 2_576 2_576
C55 C57 C58 C56 -21(7) 2_576 2_576
C54 C57 C58 C56 -164(7) 2_576 2_576
C56 C57 C58 C56 44(7) . 2_576
C59 C57 C58 C59 -1(11) 2_576 .
C55 C57 C58 C59 -48(7) 2_576 .
C54 C57 C58 C59 170(5) 2_576 .
C56 C57 C58 C59 18(5) . .
