 
data_28
  
_audit_creation_method            'SHELXL-2018/3' 
_shelx_SHELXL_version_number      '2018/3' 
_chemical_name_systematic         ? 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety
 'C38 H41 N6 O11 Y' 
_chemical_formula_sum 
 'C38 H41 N6 O11 Y' 
_chemical_formula_weight          846.68 
  
loop_ 
 _atom_type_symbol 
 _atom_type_description 
 _atom_type_scat_dispersion_real 
 _atom_type_scat_dispersion_imag 
 _atom_type_scat_source 
 'C'  'C'   0.0181   0.0091 
 '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'   0.0311   0.0180 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'O'  'O'   0.0492   0.0322 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'Y'  'Y'  -0.2670   2.0244 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
  
_space_group_crystal_system       orthorhombic 
_space_group_IT_number            61 
_space_group_name_H-M_alt         'P b c a' 
_space_group_name_Hall            '-P 2ac 2ab' 
  
_shelx_space_group_comment 
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
; 
  
loop_ 
 _space_group_symop_operation_xyz 
 'x, y, z' 
 '-x+1/2, -y, z+1/2' 
 '-x, y+1/2, -z+1/2' 
 'x+1/2, -y+1/2, -z' 
 '-x, -y, -z' 
 'x-1/2, y, -z-1/2' 
 'x, -y-1/2, z-1/2' 
 '-x-1/2, y-1/2, z' 
  
_cell_length_a                    17.14288(10) 
_cell_length_b                    17.05613(14) 
_cell_length_c                    26.44498(17) 
_cell_angle_alpha                 90 
_cell_angle_beta                  90 
_cell_angle_gamma                 90 
_cell_volume                      7732.28(9) 
_cell_formula_units_Z             8 
_cell_measurement_temperature     173(2) 
_cell_measurement_reflns_used     40757 
_cell_measurement_theta_min       3.9700 
_cell_measurement_theta_max       73.4250 
  
_exptl_crystal_description        tablets 
_exptl_crystal_colour             Colourless 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_method     ? 
_exptl_crystal_density_diffrn     1.455 
_exptl_crystal_F_000              3504 
_exptl_transmission_factor_min    ? 
_exptl_transmission_factor_max    ? 
_exptl_crystal_size_max           0.373 
_exptl_crystal_size_mid           0.342 
_exptl_crystal_size_min           0.076 
_exptl_absorpt_coefficient_mu     2.703 
_shelx_estimated_absorpt_T_min    ? 
_shelx_estimated_absorpt_T_max    ? 
_exptl_absorpt_correction_type    analytical 
_exptl_absorpt_correction_T_min   0.495 
_exptl_absorpt_correction_T_max   0.852 
_exptl_absorpt_process_details     
; 
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015) 
Analytical numeric absorption correction using a multifaceted crystal 
model based on expressions derived by R.C. Clark & J.S. Reid. 
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) 
Empirical absorption correction using spherical harmonics, 
implemented in SCALE3 ABSPACK scaling algorithm. 
; 
_exptl_absorpt_special_details    ? 
_diffrn_ambient_temperature       173(2) 
_diffrn_radiation_wavelength      1.54184 
_diffrn_radiation_type            CuK\a 
_diffrn_source                    'Enhance Ultra (Cu) X-ray Source' 
_diffrn_measurement_device_type   'Agilent Xcalibur PX Ultra A' 
_diffrn_measurement_method        'omega scans' 
_diffrn_detector_area_resol_mean  10.4115 
_diffrn_reflns_number             118226 
_diffrn_reflns_av_unetI/netI      0.0160 
_diffrn_reflns_av_R_equivalents   0.0485 
_diffrn_reflns_limit_h_min        -21 
_diffrn_reflns_limit_h_max        21 
_diffrn_reflns_limit_k_min        -21 
_diffrn_reflns_limit_k_max        20 
_diffrn_reflns_limit_l_min        -32 
_diffrn_reflns_limit_l_max        32 
_diffrn_reflns_theta_min          3.342 
_diffrn_reflns_theta_max          73.811 
_diffrn_reflns_theta_full         67.684 
_diffrn_measured_fraction_theta_max   0.996 
_diffrn_measured_fraction_theta_full  1.000 
_diffrn_reflns_Laue_measured_fraction_max    0.996 
_diffrn_reflns_Laue_measured_fraction_full   1.000 
_diffrn_reflns_point_group_measured_fraction_max   0.996 
_diffrn_reflns_point_group_measured_fraction_full  1.000 
_reflns_number_total              7798 
_reflns_number_gt                 6598 
_reflns_threshold_expression      'I > 2σ(I)' 
_reflns_Friedel_coverage          0.000 
_reflns_Friedel_fraction_max      . 
_reflns_Friedel_fraction_full     . 
  
_reflns_special_details 
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
; 
  
_computing_data_collection        'CrysAlisPro, Rigaku OD' 
_computing_cell_refinement        'CrysAlisPro, Rigaku OD' 
_computing_data_reduction         'CrysAlisPro, Rigaku OD' 
_computing_structure_solution     'SHELXS-2014 (Sheldrick, 2017)' 
_computing_structure_refinement 'SHELXL-2018/3 (Sheldrick, 2018)' 
_computing_molecular_graphics     'Bruker SHELXTL' 
_computing_publication_material   'CIFTAB-2014 (Sheldrick, 2017)' 
_refine_special_details           ? 
_refine_ls_structure_factor_coef  Fsqd 
_refine_ls_matrix_type            full 
_refine_ls_weighting_scheme       calc 
_refine_ls_weighting_details 
'w=1/[σ²(Fo²)+(0.0639P)²+9.0945P] where P=(Fo²+2Fc²)/3' 
_atom_sites_solution_primary      ? 
_atom_sites_solution_secondary    ? 
_atom_sites_solution_hydrogens    mixed 
_refine_ls_hydrogen_treatment     mixed 
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        . 
_refine_ls_number_reflns          7798 
_refine_ls_number_parameters      518 
_refine_ls_number_restraints      2 
_refine_ls_R_factor_all           0.0495 
_refine_ls_R_factor_gt            0.0407 
_refine_ls_wR_factor_ref          0.1203 
_refine_ls_wR_factor_gt           0.1096 
_refine_ls_goodness_of_fit_ref    1.053 
_refine_ls_restrained_S_all       1.053 
_refine_ls_shift/su_max           0.002 
_refine_ls_shift/su_mean          0.000 
  
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_site_symmetry_order 
 _atom_site_calc_flag 
 _atom_site_refinement_flags_posn 
 _atom_site_refinement_flags_adp 
 _atom_site_refinement_flags_occupancy 
 _atom_site_disorder_assembly 
 _atom_site_disorder_group 
Y1 Y 0.63537(2) 0.64672(2) 0.26727(2) 0.02750(9) Uani 1 1 d . . . . . 
N1 N 0.33745(12) 0.52461(14) 0.27494(9) 0.0339(5) Uani 1 1 d . . . . . 
N2 N 0.40259(12) 0.53545(13) 0.30569(8) 0.0309(4) Uani 1 1 d . . . . . 
C3 C 0.46604(14) 0.56083(15) 0.27778(10) 0.0313(5) Uani 1 1 d . . . . . 
O3 O 0.53289(10) 0.57357(12) 0.29659(7) 0.0372(4) Uani 1 1 d . . . . . 
C4 C 0.43945(15) 0.56576(16) 0.22765(10) 0.0314(5) Uani 1 1 d . . . . . 
C5 C 0.36067(14) 0.54334(16) 0.22929(10) 0.0319(6) Uani 1 1 d . . . . . 
H5A H 0.327745 0.541903 0.200407 0.038 Uiso 1 1 calc R U . . . 
C6 C 0.39742(15) 0.52295(16) 0.35843(10) 0.0329(5) Uani 1 1 d . . . . . 
C7 C 0.33873(18) 0.47622(19) 0.37826(12) 0.0442(7) Uani 1 1 d . . . . . 
H7A H 0.302436 0.451313 0.356372 0.053 Uiso 1 1 calc R U . . . 
C8 C 0.3332(2) 0.4660(2) 0.43009(12) 0.0514(8) Uani 1 1 d . . . . . 
H8A H 0.292868 0.433966 0.443473 0.062 Uiso 1 1 calc R U . . . 
C9 C 0.38526(19) 0.5014(2) 0.46261(11) 0.0470(7) Uani 1 1 d . . . . . 
H9A H 0.380798 0.494288 0.498123 0.056 Uiso 1 1 calc R U . . . 
C10 C 0.44432(18) 0.5476(2) 0.44254(11) 0.0448(7) Uani 1 1 d . . . . . 
H10A H 0.481113 0.571420 0.464563 0.054 Uiso 1 1 calc R U . . . 
C11 C 0.45035(16) 0.55942(18) 0.39096(10) 0.0389(6) Uani 1 1 d . . . . . 
H11A H 0.490271 0.592162 0.377735 0.047 Uiso 1 1 calc R U . . . 
C12 C 0.48742(15) 0.59526(15) 0.18799(10) 0.0326(5) Uani 1 1 d . . . . . 
O12 O 0.55352(10) 0.62235(12) 0.19521(7) 0.0346(4) Uani 1 1 d . . . . . 
O13 O 0.45629(11) 0.59107(13) 0.14195(7) 0.0403(4) Uani 1 1 d . . . . . 
C14 C 0.5046(2) 0.6196(2) 0.10018(11) 0.0501(8) Uani 1 1 d . . . . . 
H14A H 0.560007 0.605616 0.105764 0.060 Uiso 1 1 calc R U . . . 
H14B H 0.500525 0.677347 0.097237 0.060 Uiso 1 1 calc R U . . . 
C15 C 0.4743(3) 0.5809(3) 0.05341(14) 0.0795(13) Uani 1 1 d . . . . . 
H15A H 0.506786 0.595760 0.024473 0.119 Uiso 1 1 calc R U . . . 
H15B H 0.420403 0.597588 0.047385 0.119 Uiso 1 1 calc R U . . . 
H15C H 0.475826 0.523807 0.057725 0.119 Uiso 1 1 calc R U . . . 
N21 N 0.93445(13) 0.77062(14) 0.26135(9) 0.0372(5) Uani 1 1 d . . . . . 
N22 N 0.87274(12) 0.75984(13) 0.29508(9) 0.0332(5) Uani 1 1 d . . . . . 
C23 C 0.80781(14) 0.73043(15) 0.27087(10) 0.0307(5) Uani 1 1 d . . . . . 
O23 O 0.74363(10) 0.71510(12) 0.29300(7) 0.0370(4) Uani 1 1 d . . . . . 
C24 C 0.82927(15) 0.72335(15) 0.22004(10) 0.0321(5) Uani 1 1 d . . . . . 
C25 C 0.90690(15) 0.74820(16) 0.21679(11) 0.0359(6) Uani 1 1 d . . . . . 
H25A H 0.936297 0.748930 0.186340 0.043 Uiso 1 1 calc R U . . . 
C26 C 0.88238(16) 0.78073(17) 0.34665(11) 0.0377(6) Uani 1 1 d . . . . . 
C27 C 0.9412(2) 0.8327(2) 0.36035(14) 0.0509(8) Uani 1 1 d . . . . . 
H27A H 0.973781 0.855321 0.335183 0.061 Uiso 1 1 calc R U . . . 
C28 C 0.9521(2) 0.8512(2) 0.41029(16) 0.0633(10) Uani 1 1 d . . . . . 
H28A H 0.993213 0.885599 0.419648 0.076 Uiso 1 1 calc R U . . . 
C29 C 0.9039(3) 0.8204(2) 0.44725(14) 0.0635(10) Uani 1 1 d . . . . . 
H29A H 0.911225 0.834203 0.481730 0.076 Uiso 1 1 calc R U . . . 
C30 C 0.8451(2) 0.7693(3) 0.43350(13) 0.0612(9) Uani 1 1 d . . . . . 
H30A H 0.811748 0.747983 0.458651 0.073 Uiso 1 1 calc R U . . . 
C31 C 0.83445(19) 0.7490(2) 0.38298(12) 0.0505(8) Uani 1 1 d . . . . . 
H31A H 0.794328 0.713367 0.373669 0.061 Uiso 1 1 calc R U . . . 
C32 C 0.77762(14) 0.69150(15) 0.18275(9) 0.0310(5) Uani 1 1 d . . . . . 
O32 O 0.71345(10) 0.66233(11) 0.19293(7) 0.0333(4) Uani 1 1 d . . . . . 
O33 O 0.80413(11) 0.69543(13) 0.13561(7) 0.0413(4) Uani 1 1 d . . . . . 
C34 C 0.7521(2) 0.6678(2) 0.09585(11) 0.0504(8) Uani 1 1 d . . . . . 
H34A H 0.723778 0.620711 0.107732 0.061 Uiso 1 1 calc R U . . . 
H34B H 0.783124 0.652931 0.065776 0.061 Uiso 1 1 calc R U . . . 
C35 C 0.6953(3) 0.7295(3) 0.08177(17) 0.0798(13) Uani 1 1 d . . . . . 
H35A H 0.663254 0.711091 0.053456 0.120 Uiso 1 1 calc R U . . . 
H35B H 0.723327 0.777069 0.071754 0.120 Uiso 1 1 calc R U . . . 
H35C H 0.661639 0.741065 0.110790 0.120 Uiso 1 1 calc R U . . . 
N41 N 0.5820(2) 0.74132(19) 0.46434(10) 0.0601(8) Uani 1 1 d . . . . . 
N42 N 0.56350(16) 0.76287(17) 0.41472(9) 0.0482(6) Uani 1 1 d . . . . . 
C43 C 0.59740(16) 0.71381(18) 0.37972(11) 0.0397(6) Uani 1 1 d . . . . . 
O43 O 0.58636(11) 0.72155(12) 0.33223(7) 0.0397(4) Uani 1 1 d . . . . . 
C44 C 0.64034(18) 0.6589(2) 0.40830(12) 0.0437(7) Uani 1 1 d . . . . . 
C45 C 0.6287(2) 0.6814(2) 0.45907(12) 0.0524(8) Uani 1 1 d . . . . . 
H45A H 0.652693 0.655520 0.486810 0.063 Uiso 1 1 calc R U . . . 
C46 C 0.5054(2) 0.81942(19) 0.40553(12) 0.0490(7) Uani 1 1 d . . . . . 
C47 C 0.4418(2) 0.8245(3) 0.43863(16) 0.0691(10) Uani 1 1 d . . . . . 
H47A H 0.438827 0.790975 0.467235 0.083 Uiso 1 1 calc R U . . . 
C48 C 0.3835(3) 0.8785(3) 0.4295(2) 0.0838(13) Uani 1 1 d . . . . . 
H48A H 0.341237 0.883013 0.452535 0.101 Uiso 1 1 calc R U . . . 
C49 C 0.3859(3) 0.9258(3) 0.3876(2) 0.0766(12) Uani 1 1 d . . . . . 
H49A H 0.344883 0.961791 0.380852 0.092 Uiso 1 1 calc R U . . . 
C50 C 0.4484(2) 0.9203(2) 0.35563(17) 0.0665(10) Uani 1 1 d . . . . . 
H50A H 0.450142 0.952636 0.326396 0.080 Uiso 1 1 calc R U . . . 
C51 C 0.5090(2) 0.86896(19) 0.36482(13) 0.0488(7) Uani 1 1 d . . . . . 
H51A H 0.553022 0.867980 0.343011 0.059 Uiso 1 1 calc R U . . . 
C52 C 0.68167(16) 0.59514(18) 0.38751(11) 0.0400(6) Uani 1 1 d . . . . . 
O52 O 0.68601(11) 0.58033(12) 0.34184(7) 0.0396(4) Uani 1 1 d . . . . . 
O53 O 0.71783(13) 0.54928(14) 0.42314(8) 0.0506(5) Uani 1 1 d . . . . . 
C54 C 0.7583(2) 0.4808(2) 0.40511(13) 0.0620(10) Uani 1 1 d . . . . . 
H54A H 0.800362 0.496029 0.381444 0.074 Uiso 1 1 calc R U . . . 
H54B H 0.721698 0.445491 0.387185 0.074 Uiso 1 1 calc R U . . . 
C55 C 0.7921(3) 0.4401(3) 0.45102(16) 0.0704(11) Uani 1 1 d . . . . . 
H55A H 0.824368 0.395781 0.440091 0.106 Uiso 1 1 calc R U . . . 
H55B H 0.749642 0.420941 0.472531 0.106 Uiso 1 1 calc R U . . . 
H55C H 0.824257 0.477208 0.470159 0.106 Uiso 1 1 calc R U . . . 
O60 O 0.59208(9) 0.76554(11) 0.23064(7) 0.0351(4) Uani 1 1 d D . . . . 
H60 H 0.53972(13) 0.767(2) 0.2285(10) 0.051(10) Uiso 1 1 d D . . . . 
C61 C 0.6247(2) 0.84127(19) 0.23743(15) 0.0534(9) Uani 1 1 d . . . . . 
H61A H 0.662032 0.851937 0.210232 0.080 Uiso 1 1 calc R U . . . 
H61B H 0.651528 0.843581 0.270121 0.080 Uiso 1 1 calc R U . . . 
H61C H 0.583031 0.880598 0.236647 0.080 Uiso 1 1 calc R U . . . 
O70 O 0.68071(9) 0.52230(11) 0.23952(7) 0.0338(4) Uani 1 1 d D . . . . 
H70 H 0.72980(18) 0.522(2) 0.2274(3) 0.052(10) Uiso 1 1 d D . . . . 
C71 C 0.66730(19) 0.44657(18) 0.26160(12) 0.0460(7) Uani 1 1 d . . . . . 
H71A H 0.665172 0.406890 0.234830 0.069 Uiso 1 1 calc R U . . . 
H71B H 0.617711 0.447073 0.280040 0.069 Uiso 1 1 calc R U . . . 
H71C H 0.709845 0.434055 0.284996 0.069 Uiso 1 1 calc R U . . . 
  
  
_geom_special_details 
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
; 
  
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 
Y1 O3 2.2899(18) . ? 
Y1 O23 2.2952(18) . ? 
Y1 O43 2.2992(19) . ? 
Y1 O60 2.3656(18) . ? 
Y1 O70 2.3761(19) . ? 
Y1 O32 2.3933(18) . ? 
Y1 O12 2.4026(18) . ? 
Y1 O52 2.4340(19) . ? 
N1 C5 1.311(3) . ? 
N1 N2 1.394(3) . ? 
N2 C3 1.384(3) . ? 
N2 C6 1.414(3) . ? 
C3 O3 1.268(3) . ? 
C3 C4 1.404(4) . ? 
C4 C5 1.404(3) . ? 
C4 C12 1.425(4) . ? 
C6 C7 1.387(4) . ? 
C6 C11 1.397(4) . ? 
C7 C8 1.385(4) . ? 
C8 C9 1.378(5) . ? 
C9 C10 1.388(5) . ? 
C10 C11 1.383(4) . ? 
C12 O12 1.239(3) . ? 
C12 O13 1.331(3) . ? 
O13 C14 1.464(4) . ? 
C14 C15 1.496(5) . ? 
N21 C25 1.326(4) . ? 
N21 N22 1.396(3) . ? 
N22 C23 1.379(3) . ? 
N22 C26 1.419(4) . ? 
C23 O23 1.273(3) . ? 
C23 C24 1.399(4) . ? 
C24 C25 1.399(4) . ? 
C24 C32 1.432(4) . ? 
C26 C31 1.375(4) . ? 
C26 C27 1.391(4) . ? 
C27 C28 1.371(5) . ? 
C28 C29 1.383(6) . ? 
C29 C30 1.381(5) . ? 
C30 C31 1.392(4) . ? 
C32 O32 1.237(3) . ? 
C32 O33 1.329(3) . ? 
O33 C34 1.457(4) . ? 
C34 C35 1.481(6) . ? 
N41 C45 1.305(5) . ? 
N41 N42 1.399(4) . ? 
N42 C43 1.376(4) . ? 
N42 C46 1.408(4) . ? 
C43 O43 1.277(3) . ? 
C43 C44 1.411(4) . ? 
C44 C52 1.409(4) . ? 
C44 C45 1.411(4) . ? 
C46 C51 1.370(5) . ? 
C46 C47 1.400(5) . ? 
C47 C48 1.380(6) . ? 
C48 C49 1.372(7) . ? 
C49 C50 1.367(6) . ? 
C50 C51 1.381(5) . ? 
C52 O52 1.236(3) . ? 
C52 O53 1.372(4) . ? 
O53 C54 1.439(4) . ? 
C54 C55 1.514(5) . ? 
O60 C61 1.419(4) . ? 
O70 C71 1.436(3) . ? 
  
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 
O3 Y1 O23 142.83(7) . . ? 
O3 Y1 O43 76.65(7) . . ? 
O23 Y1 O43 77.98(7) . . ? 
O3 Y1 O60 111.39(6) . . ? 
O23 Y1 O60 86.54(7) . . ? 
O43 Y1 O60 73.49(7) . . ? 
O3 Y1 O70 82.47(6) . . ? 
O23 Y1 O70 106.31(6) . . ? 
O43 Y1 O70 147.79(7) . . ? 
O60 Y1 O70 137.84(6) . . ? 
O3 Y1 O32 140.16(7) . . ? 
O23 Y1 O32 74.62(6) . . ? 
O43 Y1 O32 139.15(7) . . ? 
O60 Y1 O32 75.15(6) . . ? 
O70 Y1 O32 70.29(6) . . ? 
O3 Y1 O12 74.12(6) . . ? 
O23 Y1 O12 142.68(6) . . ? 
O43 Y1 O12 118.38(7) . . ? 
O60 Y1 O12 68.91(6) . . ? 
O70 Y1 O12 77.97(6) . . ? 
O32 Y1 O12 72.20(6) . . ? 
O3 Y1 O52 75.28(6) . . ? 
O23 Y1 O52 73.01(7) . . ? 
O43 Y1 O52 77.48(7) . . ? 
O60 Y1 O52 147.37(7) . . ? 
O70 Y1 O52 73.62(7) . . ? 
O32 Y1 O52 121.18(6) . . ? 
O12 Y1 O52 140.39(7) . . ? 
C5 N1 N2 105.2(2) . . ? 
C3 N2 N1 111.1(2) . . ? 
C3 N2 C6 128.5(2) . . ? 
N1 N2 C6 120.4(2) . . ? 
O3 C3 N2 123.7(2) . . ? 
O3 C3 C4 130.8(2) . . ? 
N2 C3 C4 105.5(2) . . ? 
C3 O3 Y1 130.84(17) . . ? 
C5 C4 C3 105.5(2) . . ? 
C5 C4 C12 132.4(2) . . ? 
C3 C4 C12 121.9(2) . . ? 
N1 C5 C4 112.8(2) . . ? 
C7 C6 C11 119.6(3) . . ? 
C7 C6 N2 120.3(2) . . ? 
C11 C6 N2 120.0(2) . . ? 
C8 C7 C6 119.7(3) . . ? 
C9 C8 C7 121.2(3) . . ? 
C8 C9 C10 118.8(3) . . ? 
C11 C10 C9 121.0(3) . . ? 
C10 C11 C6 119.6(3) . . ? 
O12 C12 O13 121.8(2) . . ? 
O12 C12 C4 123.1(2) . . ? 
O13 C12 C4 115.0(2) . . ? 
C12 O12 Y1 136.14(17) . . ? 
C12 O13 C14 116.4(2) . . ? 
O13 C14 C15 106.3(3) . . ? 
C25 N21 N22 105.1(2) . . ? 
C23 N22 N21 111.3(2) . . ? 
C23 N22 C26 129.2(2) . . ? 
N21 N22 C26 119.5(2) . . ? 
O23 C23 N22 124.0(2) . . ? 
O23 C23 C24 130.6(2) . . ? 
N22 C23 C24 105.4(2) . . ? 
C23 O23 Y1 131.82(16) . . ? 
C23 C24 C25 106.4(2) . . ? 
C23 C24 C32 122.1(2) . . ? 
C25 C24 C32 131.3(2) . . ? 
N21 C25 C24 111.8(2) . . ? 
C31 C26 C27 120.2(3) . . ? 
C31 C26 N22 120.2(2) . . ? 
C27 C26 N22 119.6(3) . . ? 
C28 C27 C26 119.7(3) . . ? 
C27 C28 C29 120.8(3) . . ? 
C30 C29 C28 119.3(3) . . ? 
C29 C30 C31 120.4(4) . . ? 
C26 C31 C30 119.6(3) . . ? 
O32 C32 O33 121.9(2) . . ? 
O32 C32 C24 123.5(2) . . ? 
O33 C32 C24 114.5(2) . . ? 
C32 O32 Y1 136.13(17) . . ? 
C32 O33 C34 116.8(2) . . ? 
O33 C34 C35 110.8(3) . . ? 
C45 N41 N42 104.1(3) . . ? 
C43 N42 N41 112.0(3) . . ? 
C43 N42 C46 126.8(3) . . ? 
N41 N42 C46 120.2(3) . . ? 
O43 C43 N42 122.4(3) . . ? 
O43 C43 C44 132.3(3) . . ? 
N42 C43 C44 105.3(3) . . ? 
C43 O43 Y1 128.57(19) . . ? 
C52 C44 C45 130.8(3) . . ? 
C52 C44 C43 124.5(3) . . ? 
C45 C44 C43 104.8(3) . . ? 
N41 C45 C44 113.7(3) . . ? 
C51 C46 C47 119.2(3) . . ? 
C51 C46 N42 121.8(3) . . ? 
C47 C46 N42 119.0(3) . . ? 
C48 C47 C46 119.7(4) . . ? 
C49 C48 C47 120.8(4) . . ? 
C50 C49 C48 118.8(4) . . ? 
C49 C50 C51 121.6(4) . . ? 
C46 C51 C50 119.7(4) . . ? 
O52 C52 O53 121.8(3) . . ? 
O52 C52 C44 124.7(3) . . ? 
O53 C52 C44 113.5(3) . . ? 
C52 O52 Y1 132.5(2) . . ? 
C52 O53 C54 116.9(2) . . ? 
O53 C54 C55 106.9(3) . . ? 
C61 O60 Y1 127.19(18) . . ? 
C71 O70 Y1 128.70(16) . . ? 
  
loop_ 
 _geom_hbond_atom_site_label_D 
 _geom_hbond_atom_site_label_H 
 _geom_hbond_atom_site_label_A 
 _geom_hbond_distance_DH 
 _geom_hbond_distance_HA 
 _geom_hbond_distance_DA 
 _geom_hbond_angle_DHA 
 _geom_hbond_site_symmetry_A 
 _geom_hbond_publ_flag 
O60 H60 N21  0.9000(1) 1.825(6) 2.712(3) 168(3) 6_556 yes 
O70 H70 N1  0.9000(2) 1.847(4) 2.714(3) 161.2(8) 6_656 yes 
  
_refine_diff_density_max    0.878 
_refine_diff_density_min   -0.415 
_refine_diff_density_rms    0.069 
  
  
  
#===END

