# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2015

  
data_2-Y 
  
_audit_creation_method            SHELXL-2013 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
 'C108 H112 N6 P4 Y2' 
_chemical_formula_weight          1794.82 
  
loop_ 
 _atom_type_symbol 
 _atom_type_description 
 _atom_type_scat_dispersion_real 
 _atom_type_scat_dispersion_imag 
 _atom_type_scat_source 
 'C'  'C'   0.0030   0.0020 
 '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'   0.0060   0.0030 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'P'  'P'   0.1020   0.0940 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'Y'  'Y'  -2.7960   3.5670 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
  
_space_group_crystal_system       orthorhombic 
_space_group_IT_number            23 
_space_group_name_H-M_alt         'I 2 2 2' 
_space_group_name_Hall            'I 2 2' 
  
_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, -y, z' 
 'x, -y, -z' 
 '-x, y, -z' 
 'x+1/2, y+1/2, z+1/2' 
 '-x+1/2, -y+1/2, z+1/2' 
 'x+1/2, -y+1/2, -z+1/2' 
 '-x+1/2, y+1/2, -z+1/2' 
  
_cell_length_a                    13.1802(19) 
_cell_length_b                    18.730(3) 
_cell_length_c                    19.619(2) 
_cell_angle_alpha                 90 
_cell_angle_beta                  90 
_cell_angle_gamma                 90 
_cell_volume                      4843.2(12) 
_cell_formula_units_Z             2 
_cell_measurement_temperature     173(2) 
_cell_measurement_reflns_used     825 
_cell_measurement_theta_min       2.81 
_cell_measurement_theta_max       15.38 
  
_exptl_crystal_description        block
_exptl_crystal_colour             colorless
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_density_diffrn     1.231 
_exptl_crystal_F_000              1880 
_exptl_transmission_factor_min    ? 
_exptl_transmission_factor_max    ? 
_exptl_crystal_size_max           0.023 
_exptl_crystal_size_mid           0.015 
_exptl_crystal_size_min           0.010 
_exptl_absorpt_coefficient_mu     1.308 
_shelx_estimated_absorpt_T_min    0.971 
_shelx_estimated_absorpt_T_max    0.987 
_exptl_absorpt_correction_type    none 
_exptl_absorpt_correction_T_min   ? 
_exptl_absorpt_correction_T_max   ? 
_exptl_absorpt_process_details    ? 
  
_exptl_special_details 
; 
 ? 
; 
  
_diffrn_ambient_temperature       173(2) 
_diffrn_radiation_wavelength      0.71073 
_diffrn_radiation_type            MoK\a 
_diffrn_source                    ? 
_diffrn_measurement_device_type   'CCD area detector' 
_diffrn_measurement_method        'phi and omega scans' 
_diffrn_detector_area_resol_mean  ? 
_diffrn_reflns_number             14471 
_diffrn_reflns_av_unetI/netI      0.1556 
_diffrn_reflns_av_R_equivalents   0.1304 
_diffrn_reflns_limit_h_min        -15 
_diffrn_reflns_limit_h_max        15 
_diffrn_reflns_limit_k_min        -21 
_diffrn_reflns_limit_k_max        22 
_diffrn_reflns_limit_l_min        -23 
_diffrn_reflns_limit_l_max        21 
_diffrn_reflns_theta_min          1.503 
_diffrn_reflns_theta_max          25.065 
_diffrn_reflns_theta_full         25.242 
_diffrn_measured_fraction_theta_max   0.999 
_diffrn_measured_fraction_theta_full  0.978 
_diffrn_reflns_Laue_measured_fraction_max    0.999 
_diffrn_reflns_Laue_measured_fraction_full   0.978 
_diffrn_reflns_point_group_measured_fraction_max   0.999 
_diffrn_reflns_point_group_measured_fraction_full  0.978 
_reflns_number_total              4294 
_reflns_number_gt                 2339 
_reflns_threshold_expression      'I > 2σ(I)' 
_reflns_Friedel_coverage          0.796 
_reflns_Friedel_fraction_max      0.999 
_reflns_Friedel_fraction_full     0.977 
  
_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        'Bruker SMART' 
_computing_cell_refinement        'Bruker SMART' 
_computing_data_reduction         'Bruker SAINT' 
_computing_structure_solution     'Bruker SHELXTL' 
_computing_structure_refinement   'SHELXL-2013 (Sheldrick, 2013)' 
_computing_molecular_graphics     'Bruker SHELXTL' 
_computing_publication_material   'Bruker SHELXTL' 
  
_refine_special_details 
; 
 Refined as a 2-component inversion twin. 
; 
_refine_ls_structure_factor_coef  Fsqd 
_refine_ls_matrix_type            full 
_refine_ls_weighting_scheme       calc 
_refine_ls_weighting_details 
; 
 w=1/[σ²(Fo²)+(0.1411P)²+50.1970P] 
 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_abs_structure_details 
; 
 Refined as an inversion twin. 
; 
_refine_ls_abs_structure_Flack    0.48(4) 
_chemical_absolute_configuration  ? 
_refine_ls_number_reflns          4294 
_refine_ls_number_parameters      276 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.2187 
_refine_ls_R_factor_gt            0.1346 
_refine_ls_wR_factor_ref          0.3451 
_refine_ls_wR_factor_gt           0.2963 
_refine_ls_goodness_of_fit_ref    1.038 
_refine_ls_restrained_S_all       1.038 
_refine_ls_shift/su_max           0.051 
_refine_ls_shift/su_mean          0.005 
  
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 0.0000 0.08593(19) 0.0000 0.149(3) Uani 1 2 d S T P . . 
P1 P 0.0910(3) 0.2217(2) 0.0517(2) 0.0416(11) Uani 1 1 d . . . . . 
N1 N 0.0939(10) 0.1428(8) 0.0840(6) 0.045(4) Uani 1 1 d . . . . . 
N2 N 0.0000 0.2248(18) 0.0000 0.085(8) Uani 1 2 d S T P . . 
C10 C 0.1339(12) 0.1263(10) 0.1504(8) 0.043(4) Uani 1 1 d . . . . . 
C11 C 0.0701(12) 0.1326(10) 0.2078(9) 0.051(5) Uani 1 1 d . . . . . 
C12 C -0.0457(13) 0.1506(11) 0.1998(9) 0.055(5) Uani 1 1 d . . . . . 
H12 H -0.0547 0.1723 0.1536 0.066 Uiso 1 1 calc R U . . . 
C13 C -0.0812(17) 0.2052(12) 0.2512(13) 0.085(7) Uani 1 1 d . . . . . 
H13A H -0.0394 0.2483 0.2475 0.128 Uiso 1 1 calc R U . . . 
H13B H -0.0749 0.1854 0.2972 0.128 Uiso 1 1 calc R U . . . 
H13C H -0.1523 0.2173 0.2422 0.128 Uiso 1 1 calc R U . . . 
C14 C -0.1048(19) 0.0837(15) 0.2007(16) 0.112(10) Uani 1 1 d . . . . . 
H14A H -0.0784 0.0511 0.1659 0.168 Uiso 1 1 calc R U . . . 
H14B H -0.1762 0.0943 0.1912 0.168 Uiso 1 1 calc R U . . . 
H14C H -0.0989 0.0613 0.2457 0.168 Uiso 1 1 calc R U . . . 
C15 C 0.1099(16) 0.1183(13) 0.2721(9) 0.077(7) Uani 1 1 d . . . . . 
H15 H 0.0667 0.1204 0.3109 0.092 Uiso 1 1 calc R U . . . 
C16 C 0.2085(14) 0.1015(14) 0.2805(10) 0.077(7) Uani 1 1 d . . . . . 
H16 H 0.2354 0.0955 0.3250 0.093 Uiso 1 1 calc R U . . . 
C17 C 0.2691(13) 0.0931(13) 0.2254(9) 0.063(6) Uani 1 1 d . . . . . 
H17 H 0.3376 0.0792 0.2325 0.075 Uiso 1 1 calc R U . . . 
C18 C 0.2354(12) 0.1041(10) 0.1586(8) 0.042(4) Uani 1 1 d . . . . . 
C19 C 0.3053(14) 0.0886(13) 0.0987(10) 0.065(6) Uani 1 1 d . . . . . 
H19 H 0.2667 0.0979 0.0557 0.078 Uiso 1 1 calc R U . . . 
C20 C 0.3949(17) 0.1368(15) 0.0998(13) 0.098(8) Uani 1 1 d . . . . . 
H20A H 0.4373 0.1274 0.0597 0.146 Uiso 1 1 calc R U . . . 
H20B H 0.4344 0.1281 0.1413 0.146 Uiso 1 1 calc R U . . . 
H20C H 0.3721 0.1866 0.0990 0.146 Uiso 1 1 calc R U . . . 
C21 C 0.3395(18) 0.0117(15) 0.0980(12) 0.090(8) Uani 1 1 d . . . . . 
H21A H 0.3832 0.0035 0.0584 0.135 Uiso 1 1 calc R U . . . 
H21B H 0.2800 -0.0196 0.0954 0.135 Uiso 1 1 calc R U . . . 
H21C H 0.3773 0.0014 0.1399 0.135 Uiso 1 1 calc R U . . . 
C22 C 0.2037(18) 0.2411(13) 0.0014(10) 0.072(6) Uani 1 1 d . . . . . 
C23 C 0.230(2) 0.1899(15) -0.0462(12) 0.093(8) Uani 1 1 d . . . . . 
H23 H 0.1890 0.1487 -0.0526 0.111 Uiso 1 1 calc R U . . . 
C24 C 0.322(3) 0.201(2) -0.0866(15) 0.128(15) Uani 1 1 d . . . . . 
H24 H 0.3452 0.1659 -0.1181 0.154 Uiso 1 1 calc R U . . . 
C25 C 0.371(3) 0.260(3) -0.078(2) 0.19(3) Uani 1 1 d . . . . . 
H25 H 0.4295 0.2692 -0.1046 0.225 Uiso 1 1 calc R U . . . 
C26 C 0.344(3) 0.3053(18) -0.035(3) 0.25(4) Uani 1 1 d . . . . . 
H26 H 0.3835 0.3477 -0.0325 0.299 Uiso 1 1 calc R U . . . 
C27 C 0.2612(19) 0.3014(13) 0.0115(18) 0.104(10) Uani 1 1 d . . . . . 
H27 H 0.2472 0.3362 0.0453 0.125 Uiso 1 1 calc R U . . . 
C28 C 0.0774(15) 0.2950(10) 0.1123(9) 0.054(5) Uani 1 1 d . . . . . 
C29 C 0.1462(13) 0.2995(9) 0.1661(10) 0.053(5) Uani 1 1 d . . . . . 
H29 H 0.2007 0.2666 0.1706 0.063 Uiso 1 1 calc R U . . . 
C30 C 0.1314(17) 0.3546(12) 0.2131(11) 0.076(6) Uani 1 1 d . . . . . 
H30 H 0.1767 0.3580 0.2506 0.091 Uiso 1 1 calc R U . . . 
C31 C 0.0578(14) 0.4021(10) 0.2081(10) 0.058(5) Uani 1 1 d . . . . . 
H31 H 0.0533 0.4398 0.2405 0.070 Uiso 1 1 calc R U . . . 
C32 C -0.0155(16) 0.3973(12) 0.1541(10) 0.067(6) Uani 1 1 d . . . . . 
H32 H -0.0683 0.4317 0.1504 0.080 Uiso 1 1 calc R U . . . 
C33 C -0.0083(18) 0.3422(11) 0.1074(11) 0.071(6) Uani 1 1 d . . . . . 
H33 H -0.0584 0.3357 0.0731 0.085 Uiso 1 1 calc R U . . . 
C102 C -0.308(5) 0.508(3) 0.049(4) 0.23(3) Uani 1 1 d . . . . . 
C106 C -0.392(11) 0.526(5) 0.060(8) 0.59(13) Uani 1 1 d . . . . . 
C100 C -0.190(4) 0.508(3) 0.039(3) 0.24(4) Uani 1 1 d . . . . . 
H1 H -0.090(11) 0.013(8) 0.046(7) 0.050 Uiso 1 1 d . 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 N1 2.321(13) . ? 
Y1 N1 2.321(13) 4 ? 
Y1 N2 2.60(3) . ? 
Y1 P1 2.989(6) 4 ? 
Y1 P1 2.989(6) . ? 
Y1 Y1 3.219(7) 2 ? 
Y1 H1 2.02(15) . ? 
P1 N2 1.573(4) . ? 
P1 N1 1.607(15) . ? 
P1 C22 1.82(2) . ? 
P1 C28 1.825(19) . ? 
N1 C10 1.439(19) . ? 
N2 P1 1.573(4) 4 ? 
C10 C11 1.41(2) . ? 
C10 C18 1.41(2) . ? 
C11 C15 1.39(3) . ? 
C11 C12 1.57(2) . ? 
C12 C14 1.48(3) . ? 
C12 C13 1.51(3) . ? 
C12 H12 1.0000 . ? 
C13 H13A 0.9800 . ? 
C13 H13B 0.9800 . ? 
C13 H13C 0.9800 . ? 
C14 H14A 0.9800 . ? 
C14 H14B 0.9800 . ? 
C14 H14C 0.9800 . ? 
C15 C16 1.35(3) . ? 
C15 H15 0.9500 . ? 
C16 C17 1.35(3) . ? 
C16 H16 0.9500 . ? 
C17 C18 1.40(2) . ? 
C17 H17 0.9500 . ? 
C18 C19 1.52(2) . ? 
C19 C20 1.49(3) . ? 
C19 C21 1.51(3) . ? 
C19 H19 1.0000 . ? 
C20 H20A 0.9800 . ? 
C20 H20B 0.9800 . ? 
C20 H20C 0.9800 . ? 
C21 H21A 0.9800 . ? 
C21 H21B 0.9800 . ? 
C21 H21C 0.9800 . ? 
C22 C27 1.37(3) . ? 
C22 C23 1.38(3) . ? 
C23 C24 1.47(4) . ? 
C23 H23 0.9500 . ? 
C24 C25 1.29(6) . ? 
C24 H24 0.9500 . ? 
C25 C26 1.25(6) . ? 
C25 H25 0.9500 . ? 
C26 C27 1.42(4) . ? 
C26 H26 0.9500 . ? 
C27 H27 0.9500 . ? 
C28 C29 1.39(2) . ? 
C28 C33 1.44(3) . ? 
C29 C30 1.40(3) . ? 
C29 H29 0.9500 . ? 
C30 C31 1.32(3) . ? 
C30 H30 0.9500 . ? 
C31 C32 1.44(3) . ? 
C31 H31 0.9500 . ? 
C32 C33 1.38(3) . ? 
C32 H32 0.9500 . ? 
C33 H33 0.9500 . ? 
C102 C106 1.18(13) . ? 
C102 C100 1.56(6) . ? 
C100 C100 1.57(12) 3_565 ? 
  
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 
N1 Y1 N1 125.3(7) . 4 ? 
N1 Y1 N2 62.7(3) . . ? 
N1 Y1 N2 62.7(3) 4 . ? 
N1 Y1 P1 93.7(4) . 4 ? 
N1 Y1 P1 32.2(4) 4 4 ? 
N2 Y1 P1 31.72(9) . 4 ? 
N1 Y1 P1 32.2(4) . . ? 
N1 Y1 P1 93.7(4) 4 . ? 
N2 Y1 P1 31.72(9) . . ? 
P1 Y1 P1 63.44(18) 4 . ? 
N1 Y1 Y1 117.3(3) . 2 ? 
N1 Y1 Y1 117.3(3) 4 2 ? 
N2 Y1 Y1 180.0 . 2 ? 
P1 Y1 Y1 148.28(9) 4 2 ? 
P1 Y1 Y1 148.28(9) . 2 ? 
N1 Y1 H1 108(4) . . ? 
N1 Y1 H1 108(4) 4 . ? 
N2 Y1 H1 133(4) . . ? 
P1 Y1 H1 119(4) 4 . ? 
P1 Y1 H1 131(4) . . ? 
Y1 Y1 H1 47(4) 2 . ? 
N2 P1 N1 107.9(13) . . ? 
N2 P1 C22 105.3(8) . . ? 
N1 P1 C22 112.2(9) . . ? 
N2 P1 C28 108.5(12) . . ? 
N1 P1 C28 115.9(8) . . ? 
C22 P1 C28 106.5(10) . . ? 
N2 P1 Y1 60.4(12) . . ? 
N1 P1 Y1 50.4(5) . . ? 
C22 P1 Y1 108.2(8) . . ? 
C28 P1 Y1 145.2(6) . . ? 
C10 N1 P1 124.3(12) . . ? 
C10 N1 Y1 137.7(11) . . ? 
P1 N1 Y1 97.4(6) . . ? 
P1 N2 P1 176(2) 4 . ? 
P1 N2 Y1 87.9(12) 4 . ? 
P1 N2 Y1 87.9(12) . . ? 
C11 C10 C18 120.1(14) . . ? 
C11 C10 N1 119.0(14) . . ? 
C18 C10 N1 120.9(14) . . ? 
C15 C11 C10 118.8(15) . . ? 
C15 C11 C12 119.8(17) . . ? 
C10 C11 C12 121.2(15) . . ? 
C14 C12 C13 113.7(18) . . ? 
C14 C12 C11 109.2(18) . . ? 
C13 C12 C11 112.3(16) . . ? 
C14 C12 H12 107.1 . . ? 
C13 C12 H12 107.1 . . ? 
C11 C12 H12 107.1 . . ? 
C12 C13 H13A 109.5 . . ? 
C12 C13 H13B 109.5 . . ? 
H13A C13 H13B 109.5 . . ? 
C12 C13 H13C 109.5 . . ? 
H13A C13 H13C 109.5 . . ? 
H13B C13 H13C 109.5 . . ? 
C12 C14 H14A 109.5 . . ? 
C12 C14 H14B 109.5 . . ? 
H14A C14 H14B 109.5 . . ? 
C12 C14 H14C 109.5 . . ? 
H14A C14 H14C 109.5 . . ? 
H14B C14 H14C 109.5 . . ? 
C16 C15 C11 121.2(17) . . ? 
C16 C15 H15 119.4 . . ? 
C11 C15 H15 119.4 . . ? 
C15 C16 C17 120.0(17) . . ? 
C15 C16 H16 120.0 . . ? 
C17 C16 H16 120.0 . . ? 
C16 C17 C18 123.0(16) . . ? 
C16 C17 H17 118.5 . . ? 
C18 C17 H17 118.5 . . ? 
C17 C18 C10 116.7(15) . . ? 
C17 C18 C19 120.3(15) . . ? 
C10 C18 C19 122.9(14) . . ? 
C20 C19 C21 110.0(19) . . ? 
C20 C19 C18 110.8(18) . . ? 
C21 C19 C18 111.6(19) . . ? 
C20 C19 H19 108.1 . . ? 
C21 C19 H19 108.1 . . ? 
C18 C19 H19 108.1 . . ? 
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 . . ? 
C27 C22 C23 122(2) . . ? 
C27 C22 P1 122.4(19) . . ? 
C23 C22 P1 116(2) . . ? 
C22 C23 C24 118(3) . . ? 
C22 C23 H23 120.8 . . ? 
C24 C23 H23 120.8 . . ? 
C25 C24 C23 117(3) . . ? 
C25 C24 H24 121.3 . . ? 
C23 C24 H24 121.3 . . ? 
C26 C25 C24 122(3) . . ? 
C26 C25 H25 118.9 . . ? 
C24 C25 H25 118.9 . . ? 
C25 C26 C27 128(4) . . ? 
C25 C26 H26 116.1 . . ? 
C27 C26 H26 116.0 . . ? 
C22 C27 C26 112(3) . . ? 
C22 C27 H27 124.0 . . ? 
C26 C27 H27 124.0 . . ? 
C29 C28 C33 121.7(18) . . ? 
C29 C28 P1 118.3(15) . . ? 
C33 C28 P1 119.7(15) . . ? 
C28 C29 C30 116.9(17) . . ? 
C28 C29 H29 121.5 . . ? 
C30 C29 H29 121.5 . . ? 
C31 C30 C29 123(2) . . ? 
C31 C30 H30 118.3 . . ? 
C29 C30 H30 118.3 . . ? 
C30 C31 C32 120.4(19) . . ? 
C30 C31 H31 119.8 . . ? 
C32 C31 H31 119.8 . . ? 
C33 C32 C31 119(2) . . ? 
C33 C32 H32 120.4 . . ? 
C31 C32 H32 120.4 . . ? 
C32 C33 C28 118(2) . . ? 
C32 C33 H33 121.0 . . ? 
C28 C33 H33 121.0 . . ? 
C106 C102 C100 163(10) . . ? 
C100 C100 C102 97(4) 3_565 . ? 
  
loop_ 
 _geom_torsion_atom_site_label_1 
 _geom_torsion_atom_site_label_2 
 _geom_torsion_atom_site_label_3 
 _geom_torsion_atom_site_label_4 
 _geom_torsion 
 _geom_torsion_site_symmetry_1 
 _geom_torsion_site_symmetry_2 
 _geom_torsion_site_symmetry_3 
 _geom_torsion_site_symmetry_4 
 _geom_torsion_publ_flag 
N2 P1 N1 C10 -152.7(12) . . . . ? 
C22 P1 N1 C10 91.7(15) . . . . ? 
C28 P1 N1 C10 -30.9(16) . . . . ? 
Y1 P1 N1 C10 -172.5(16) . . . . ? 
N2 P1 N1 Y1 19.8(7) . . . . ? 
C22 P1 N1 Y1 -95.8(9) . . . . ? 
C28 P1 N1 Y1 141.6(8) . . . . ? 
N1 P1 N2 Y1 -17.5(6) . . . . ? 
C22 P1 N2 Y1 102.5(8) . . . . ? 
C28 P1 N2 Y1 -143.7(7) . . . . ? 
P1 N1 C10 C11 85.9(19) . . . . ? 
Y1 N1 C10 C11 -83(2) . . . . ? 
P1 N1 C10 C18 -93.9(19) . . . . ? 
Y1 N1 C10 C18 97.1(19) . . . . ? 
C18 C10 C11 C15 1(3) . . . . ? 
N1 C10 C11 C15 -178.4(18) . . . . ? 
C18 C10 C11 C12 -174.5(17) . . . . ? 
N1 C10 C11 C12 6(3) . . . . ? 
C15 C11 C12 C14 -80(3) . . . . ? 
C10 C11 C12 C14 96(2) . . . . ? 
C15 C11 C12 C13 47(3) . . . . ? 
C10 C11 C12 C13 -137.0(19) . . . . ? 
C10 C11 C15 C16 3(3) . . . . ? 
C12 C11 C15 C16 179(2) . . . . ? 
C11 C15 C16 C17 -5(4) . . . . ? 
C15 C16 C17 C18 3(4) . . . . ? 
C16 C17 C18 C10 1(3) . . . . ? 
C16 C17 C18 C19 -176(2) . . . . ? 
C11 C10 C18 C17 -3(3) . . . . ? 
N1 C10 C18 C17 176.4(17) . . . . ? 
C11 C10 C18 C19 173.5(18) . . . . ? 
N1 C10 C18 C19 -7(3) . . . . ? 
C17 C18 C19 C20 -64(3) . . . . ? 
C10 C18 C19 C20 119(2) . . . . ? 
C17 C18 C19 C21 59(3) . . . . ? 
C10 C18 C19 C21 -118(2) . . . . ? 
N2 P1 C22 C27 115(2) . . . . ? 
N1 P1 C22 C27 -128(2) . . . . ? 
C28 P1 C22 C27 0(2) . . . . ? 
Y1 P1 C22 C27 178(2) . . . . ? 
N2 P1 C22 C23 -67(2) . . . . ? 
N1 P1 C22 C23 49.7(19) . . . . ? 
C28 P1 C22 C23 177.5(17) . . . . ? 
Y1 P1 C22 C23 -4.1(19) . . . . ? 
C27 C22 C23 C24 0(4) . . . . ? 
P1 C22 C23 C24 -177.6(18) . . . . ? 
C22 C23 C24 C25 -3(4) . . . . ? 
C23 C24 C25 C26 3(6) . . . . ? 
C24 C25 C26 C27 2(8) . . . . ? 
C23 C22 C27 C26 3(4) . . . . ? 
P1 C22 C27 C26 -179(2) . . . . ? 
C25 C26 C27 C22 -5(6) . . . . ? 
N2 P1 C28 C29 175.5(15) . . . . ? 
N1 P1 C28 C29 54.0(17) . . . . ? 
C22 P1 C28 C29 -71.6(17) . . . . ? 
Y1 P1 C28 C29 111.0(15) . . . . ? 
N2 P1 C28 C33 1.2(18) . . . . ? 
N1 P1 C28 C33 -120.3(15) . . . . ? 
C22 P1 C28 C33 114.2(15) . . . . ? 
Y1 P1 C28 C33 -63(2) . . . . ? 
C33 C28 C29 C30 -3(3) . . . . ? 
P1 C28 C29 C30 -177.6(15) . . . . ? 
C28 C29 C30 C31 -1(3) . . . . ? 
C29 C30 C31 C32 3(3) . . . . ? 
C30 C31 C32 C33 0(3) . . . . ? 
C31 C32 C33 C28 -5(3) . . . . ? 
C29 C28 C33 C32 6(3) . . . . ? 
P1 C28 C33 C32 -179.6(15) . . . . ? 
C106 C102 C100 C100 -114(40) . . . 3_565 ? 
  
_refine_diff_density_max    1.484 
_refine_diff_density_min   -0.956 
_refine_diff_density_rms    0.118 
  
_shelxl_version_number 2013-2 
  
  



#===========END=========



  
data_2-Lu 
  
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
 'C48 H56 Lu N3 P2' 
_chemical_formula_weight          911.87 
  
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' 
 'P'  'P'   0.1023   0.0942 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'Lu'  'Lu'  -0.4720   5.8584 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
  
_symmetry_cell_setting            Orthorhombic 
_symmetry_space_group_name_H-M    I222 
  
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-x, -y, z' 
 '-x, y, -z' 
 'x, -y, -z' 
 'x+1/2, y+1/2, z+1/2' 
 '-x+1/2, -y+1/2, z+1/2' 
 '-x+1/2, y+1/2, -z+1/2' 
 'x+1/2, -y+1/2, -z+1/2' 
  
_cell_length_a                    13.164(2) 
_cell_length_b                    18.573(3) 
_cell_length_c                    19.615(3) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  90.00 
_cell_angle_gamma                 90.00 
_cell_volume                      4795.8(13) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     293(2) 
_cell_measurement_reflns_used     1291 
_cell_measurement_theta_min       2.19 
_cell_measurement_theta_max       15.54 
  
_exptl_crystal_description        block 
_exptl_crystal_colour             colorless
_exptl_crystal_size_max           0.20 
_exptl_crystal_size_mid           0.15 
_exptl_crystal_size_min           0.11 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.263 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              1864 
_exptl_absorpt_coefficient_mu     2.157 
_exptl_absorpt_correction_type    multi-scan 
_exptl_absorpt_correction_T_min   0.6722 
_exptl_absorpt_correction_T_max   0.7973 
_exptl_absorpt_process_details    'SADABS' 
  
_exptl_special_details 
; 
 ? 
; 
  
_diffrn_ambient_temperature       293(2) 
_diffrn_radiation_wavelength      0.71073 
_diffrn_radiation_type            MoK\a 
_diffrn_radiation_source          'fine-focus sealed tube' 
_diffrn_radiation_monochromator   graphite 
_diffrn_measurement_device_type   'Bruker APEX CCD area detector' 
_diffrn_measurement_method        'phi and omega scans' 
_diffrn_detector_area_resol_mean  ? 
_diffrn_standards_number          ? 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             13567 
_diffrn_reflns_av_R_equivalents   0.1187 
_diffrn_reflns_av_sigmaI/netI     0.1357 
_diffrn_reflns_limit_h_min        -13 
_diffrn_reflns_limit_h_max        15 
_diffrn_reflns_limit_k_min        -22 
_diffrn_reflns_limit_k_max        22 
_diffrn_reflns_limit_l_min        -23 
_diffrn_reflns_limit_l_max        23 
_diffrn_reflns_theta_min          1.51 
_diffrn_reflns_theta_max          25.11 
_reflns_number_total              4256 
_reflns_number_gt                 2862 
_reflns_threshold_expression      >2sigma(I) 
  
_computing_data_collection        'Bruker SMART' 
_computing_cell_refinement        'Bruker SMART' 
_computing_data_reduction         'Bruker SAINT' 
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)' 
_computing_molecular_graphics     'Bruker SHELXTL' 
_computing_publication_material   'Bruker SHELXTL' 
  
_refine_special_details 
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
; 
  
_refine_ls_structure_factor_coef  Fsqd 
_refine_ls_matrix_type            full 
_refine_ls_weighting_scheme       calc 
_refine_ls_weighting_details 
 'calc w=1/[σ²(Fo²)+(0.1202P)²+92.5974P] where P=(Fo²+2Fc²)/3' 
_atom_sites_solution_primary      direct 
_atom_sites_solution_secondary    difmap 
_atom_sites_solution_hydrogens    geom 
_refine_ls_hydrogen_treatment     constr 
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        ? 
_refine_ls_abs_structure_details 
 'Flack H D (1983), Acta Cryst. A39, 876-881' 
_refine_ls_abs_structure_Flack    0.40(4) 
_refine_ls_number_reflns          4256 
_refine_ls_number_parameters      245 
_refine_ls_number_restraints      62 
_refine_ls_R_factor_all           0.1568 
_refine_ls_R_factor_gt            0.1179 
_refine_ls_wR_factor_ref          0.2889 
_refine_ls_wR_factor_gt           0.2619 
_refine_ls_goodness_of_fit_ref    1.053 
_refine_ls_restrained_S_all       1.051 
_refine_ls_shift/su_max           0.021 
_refine_ls_shift/su_mean          0.002 
  
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 
Lu1 Lu 1.0000 0.58356(7) 1.0000 0.1056(9) Uani 1 2 d S . . 
H1 H 0.9251 0.5018 1.0503 0.06(4) Uiso 1 1 d R . . 
P1 P 0.9092(3) 0.7201(2) 0.9482(2) 0.0360(9) Uani 1 1 d . . . 
N1 N 1.0000 0.7185(8) 1.0000 0.038(2) Uani 1 2 d SU . . 
N2 N 0.9097(10) 0.6398(7) 0.9166(7) 0.038(2) Uani 1 1 d U . . 
C1 C 0.9234(12) 0.7905(8) 0.8868(7) 0.033(3) Uani 1 1 d U . . 
C2 C 1.003(3) 0.8403(11) 0.8903(9) 0.082(7) Uani 1 1 d . . . 
H2 H 1.0489 0.8354 0.9263 0.099 Uiso 1 1 calc R . . 
C3 C 1.0209(13) 0.8957(8) 0.8453(8) 0.045(4) Uani 1 1 d U . . 
H3 H 1.0766 0.9262 0.8486 0.054 Uiso 1 1 calc R . . 
C4 C 0.9451(15) 0.9022(11) 0.7928(10) 0.064(6) Uani 1 1 d . . . 
H4 H 0.9494 0.9397 0.7615 0.077 Uiso 1 1 calc R . . 
C5 C 0.8683(19) 0.8550(13) 0.7882(11) 0.081(7) Uani 1 1 d . . . 
H5 H 0.8231 0.8604 0.7522 0.098 Uiso 1 1 calc R . . 
C6 C 0.8517(16) 0.7996(11) 0.8327(10) 0.060(6) Uani 1 1 d . . . 
H6 H 0.7961 0.7691 0.8280 0.072 Uiso 1 1 calc R . . 
C7 C 0.7977(15) 0.7418(11) 0.9959(12) 0.067(6) Uani 1 1 d . . . 
C8 C 0.739(2) 0.7992(11) 0.990(2) 0.122(13) Uani 1 1 d . . . 
H8 H 0.7588 0.8349 0.9593 0.147 Uiso 1 1 calc R . . 
C9 C 0.646(3) 0.809(2) 1.029(2) 0.139(13) Uani 1 1 d U . . 
H9 H 0.6036 0.8480 1.0193 0.167 Uiso 1 1 calc R . . 
C10 C 0.622(4) 0.764(2) 1.076(2) 0.175(19) Uani 1 1 d U . . 
H10 H 0.5673 0.7736 1.1042 0.210 Uiso 1 1 calc R . . 
C11 C 0.672(3) 0.705(2) 1.0854(17) 0.114(10) Uani 1 1 d U . . 
H11 H 0.6489 0.6717 1.1169 0.137 Uiso 1 1 calc R . . 
C12 C 0.7662(17) 0.6917(16) 1.0462(14) 0.093(8) Uani 1 1 d . . . 
H12 H 0.8044 0.6505 1.0546 0.111 Uiso 1 1 calc R . . 
C13 C 0.8703(13) 0.6243(9) 0.8509(7) 0.040(4) Uani 1 1 d . . . 
C14 C 0.7689(13) 0.6029(9) 0.8420(8) 0.046(4) Uani 1 1 d . . . 
C15 C 0.7325(15) 0.5926(13) 0.7763(8) 0.067(6) Uani 1 1 d . . . 
H15 H 0.6659 0.5769 0.7710 0.081 Uiso 1 1 calc R . . 
C16 C 0.7876(14) 0.6040(10) 0.7209(10) 0.053(5) Uani 1 1 d U . . 
H16 H 0.7586 0.6007 0.6778 0.064 Uiso 1 1 calc R . . 
C17 C 0.8892(17) 0.6209(12) 0.7284(8) 0.069(6) Uani 1 1 d . . . 
H17 H 0.9307 0.6249 0.6902 0.083 Uiso 1 1 calc R . . 
C18 C 0.9276(12) 0.6314(9) 0.7903(8) 0.039(4) Uani 1 1 d U . . 
C19 C 0.6952(15) 0.5857(13) 0.9024(10) 0.065(5) Uani 1 1 d U . . 
H19 H 0.7328 0.5933 0.9449 0.077 Uiso 1 1 calc R . . 
C20 C 0.661(2) 0.5108(18) 0.9016(12) 0.092(8) Uani 1 1 d . . . 
H20A H 0.7190 0.4795 0.9053 0.138 Uiso 1 1 calc R . . 
H20B H 0.6261 0.5012 0.8597 0.138 Uiso 1 1 calc R . . 
H20C H 0.6162 0.5026 0.9394 0.138 Uiso 1 1 calc R . . 
C21 C 0.6058(17) 0.6389(17) 0.9017(14) 0.097(8) Uani 1 1 d U . . 
H21A H 0.5697 0.6359 0.9442 0.146 Uiso 1 1 calc R . . 
H21B H 0.5607 0.6272 0.8649 0.146 Uiso 1 1 calc R . . 
H21C H 0.6311 0.6870 0.8957 0.146 Uiso 1 1 calc R . . 
C22 C 1.0392(11) 0.6491(9) 0.8022(10) 0.044(4) Uani 1 1 d . . . 
H22 H 1.0465 0.6683 0.8485 0.053 Uiso 1 1 calc R . . 
C23 C 1.0797(13) 0.7075(11) 0.7502(11) 0.066(6) Uani 1 1 d U . . 
H23A H 1.0427 0.7516 0.7563 0.098 Uiso 1 1 calc R . . 
H23B H 1.0703 0.6904 0.7044 0.098 Uiso 1 1 calc R . . 
H23C H 1.1506 0.7159 0.7583 0.098 Uiso 1 1 calc R . . 
C24 C 1.1067(15) 0.5791(13) 0.7960(15) 0.090(8) Uani 1 1 d . . . 
H24A H 1.1243 0.5713 0.7491 0.135 Uiso 1 1 calc R . . 
H24B H 1.0693 0.5384 0.8128 0.135 Uiso 1 1 calc R . . 
H24C H 1.1675 0.5850 0.8225 0.135 Uiso 1 1 calc R . . 
  
  
_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 
Lu1 N2 2.276(12) 3_757 ? 
Lu1 N2 2.276(12) . ? 
Lu1 N1 2.507(15) . ? 
Lu1 P1 2.982(4) 3_757 ? 
Lu1 Lu1 3.104(3) 2_765 ? 
Lu1 H1 2.0622 . ? 
P1 N1 1.569(4) . ? 
P1 N2 1.615(13) . ? 
P1 C1 1.787(17) . ? 
P1 C7 1.79(2) . ? 
N1 P1 1.569(4) 3_757 ? 
N2 C13 1.419(18) . ? 
C1 C2 1.40(3) . ? 
C1 C6 1.43(2) . ? 
C2 C3 1.37(2) . ? 
C2 H2 0.9300 . ? 
C3 C4 1.44(2) . ? 
C3 H3 0.9300 . ? 
C4 C5 1.34(3) . ? 
C4 H4 0.9300 . ? 
C5 C6 1.37(3) . ? 
C5 H5 0.9300 . ? 
C6 H6 0.9300 . ? 
C7 C8 1.32(3) . ? 
C7 C12 1.42(4) . ? 
C8 C9 1.46(4) . ? 
C8 H8 0.9300 . ? 
C9 C10 1.30(5) . ? 
C9 H9 0.9300 . ? 
C10 C11 1.28(5) . ? 
C10 H10 0.9300 . ? 
C11 C12 1.48(4) . ? 
C11 H11 0.9300 . ? 
C12 H12 0.9300 . ? 
C13 C14 1.40(2) . ? 
C13 C18 1.41(2) . ? 
C14 C15 1.39(2) . ? 
C14 C19 1.56(2) . ? 
C15 C16 1.33(3) . ? 
C15 H15 0.9300 . ? 
C16 C17 1.38(3) . ? 
C16 H16 0.9300 . ? 
C17 C18 1.33(2) . ? 
C17 H17 0.9300 . ? 
C18 C22 1.52(2) . ? 
C19 C20 1.46(4) . ? 
C19 C21 1.54(3) . ? 
C19 H19 0.9800 . ? 
C20 H20A 0.9600 . ? 
C20 H20B 0.9600 . ? 
C20 H20C 0.9600 . ? 
C21 H21A 0.9600 . ? 
C21 H21B 0.9600 . ? 
C21 H21C 0.9600 . ? 
C22 C23 1.58(3) . ? 
C22 C24 1.58(3) . ? 
C22 H22 0.9800 . ? 
C23 H23A 0.9600 . ? 
C23 H23B 0.9600 . ? 
C23 H23C 0.9600 . ? 
C24 H24A 0.9600 . ? 
C24 H24B 0.9600 . ? 
C24 H24C 0.9600 . ? 
  
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 
N2 Lu1 N2 125.3(7) 3_757 . ? 
N2 Lu1 N1 62.7(3) 3_757 . ? 
N2 Lu1 N1 62.7(3) . . ? 
N2 Lu1 P1 32.4(3) 3_757 3_757 ? 
N2 Lu1 P1 93.6(3) . 3_757 ? 
N1 Lu1 P1 31.73(7) . 3_757 ? 
N2 Lu1 Lu1 117.3(3) 3_757 2_765 ? 
N2 Lu1 Lu1 117.3(3) . 2_765 ? 
N1 Lu1 Lu1 180.0 . 2_765 ? 
P1 Lu1 Lu1 148.27(7) 3_757 2_765 ? 
N2 Lu1 H1 104.1 3_757 . ? 
N2 Lu1 H1 115.6 . . ? 
N1 Lu1 H1 137.4 . . ? 
P1 Lu1 H1 130.9 3_757 . ? 
Lu1 Lu1 H1 42.6 2_765 . ? 
N1 P1 N2 103.2(7) . . ? 
N1 P1 C1 111.8(7) . . ? 
N2 P1 C1 114.6(7) . . ? 
N1 P1 C7 106.9(8) . . ? 
N2 P1 C7 114.4(8) . . ? 
C1 P1 C7 105.9(9) . . ? 
P1 N1 P1 177.8(11) 3_757 . ? 
P1 N1 Lu1 91.1(6) 3_757 . ? 
P1 N1 Lu1 91.1(6) . . ? 
C13 N2 P1 122.4(11) . . ? 
C13 N2 Lu1 138.6(10) . . ? 
P1 N2 Lu1 98.6(6) . . ? 
C2 C1 C6 117.0(16) . . ? 
C2 C1 P1 121.8(12) . . ? 
C6 C1 P1 121.1(12) . . ? 
C3 C2 C1 126(2) . . ? 
C3 C2 H2 117.0 . . ? 
C1 C2 H2 117.0 . . ? 
C2 C3 C4 114.1(19) . . ? 
C2 C3 H3 123.0 . . ? 
C4 C3 H3 123.0 . . ? 
C5 C4 C3 120.9(18) . . ? 
C5 C4 H4 119.5 . . ? 
C3 C4 H4 119.5 . . ? 
C4 C5 C6 125(2) . . ? 
C4 C5 H5 117.6 . . ? 
C6 C5 H5 117.6 . . ? 
C5 C6 C1 117.2(17) . . ? 
C5 C6 H6 121.4 . . ? 
C1 C6 H6 121.4 . . ? 
C8 C7 C12 115(2) . . ? 
C8 C7 P1 128(2) . . ? 
C12 C7 P1 117.2(19) . . ? 
C7 C8 C9 123(3) . . ? 
C7 C8 H8 118.5 . . ? 
C9 C8 H8 118.5 . . ? 
C10 C9 C8 120(4) . . ? 
C10 C9 H9 120.2 . . ? 
C8 C9 H9 120.2 . . ? 
C9 C10 C11 122(4) . . ? 
C9 C10 H10 118.9 . . ? 
C11 C10 H10 118.8 . . ? 
C12 C11 C10 120(4) . . ? 
C12 C11 H11 120.0 . . ? 
C10 C11 H11 120.0 . . ? 
C11 C12 C7 119(3) . . ? 
C11 C12 H12 120.3 . . ? 
C7 C12 H12 120.2 . . ? 
C14 C13 C18 115.4(13) . . ? 
C14 C13 N2 121.3(15) . . ? 
C18 C13 N2 123.3(15) . . ? 
C15 C14 C13 118.9(16) . . ? 
C15 C14 C19 117.4(16) . . ? 
C13 C14 C19 123.6(14) . . ? 
C16 C15 C14 123.4(19) . . ? 
C16 C15 H15 118.3 . . ? 
C14 C15 H15 118.3 . . ? 
C15 C16 C17 118.6(17) . . ? 
C15 C16 H16 120.7 . . ? 
C17 C16 H16 120.7 . . ? 
C18 C17 C16 119.9(18) . . ? 
C18 C17 H17 120.0 . . ? 
C16 C17 H17 120.0 . . ? 
C17 C18 C13 123.4(16) . . ? 
C17 C18 C22 122.5(17) . . ? 
C13 C18 C22 114.0(14) . . ? 
C20 C19 C21 112(2) . . ? 
C20 C19 C14 112.2(18) . . ? 
C21 C19 C14 109.7(18) . . ? 
C20 C19 H19 107.5 . . ? 
C21 C19 H19 107.5 . . ? 
C14 C19 H19 107.5 . . ? 
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 . . ? 
C18 C22 C23 112.0(14) . . ? 
C18 C22 C24 110.7(16) . . ? 
C23 C22 C24 109.0(15) . . ? 
C18 C22 H22 108.3 . . ? 
C23 C22 H22 108.3 . . ? 
C24 C22 H22 108.3 . . ? 
C22 C23 H23A 109.5 . . ? 
C22 C23 H23B 109.5 . . ? 
H23A C23 H23B 109.5 . . ? 
C22 C23 H23C 109.5 . . ? 
H23A C23 H23C 109.5 . . ? 
H23B C23 H23C 109.5 . . ? 
C22 C24 H24A 109.5 . . ? 
C22 C24 H24B 109.5 . . ? 
H24A C24 H24B 109.5 . . ? 
C22 C24 H24C 109.5 . . ? 
H24A C24 H24C 109.5 . . ? 
H24B C24 H24C 109.5 . . ? 
  
_diffrn_measured_fraction_theta_max    0.994 
_diffrn_reflns_theta_full              25.11 
_diffrn_measured_fraction_theta_full   0.994 
_refine_diff_density_max    2.929 
_refine_diff_density_min   -2.176 
_refine_diff_density_rms    0.175 

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
  _platon_squeeze_void_nr
  _platon_squeeze_void_average_x
  _platon_squeeze_void_average_y
  _platon_squeeze_void_average_z
  _platon_squeeze_void_volume
  _platon_squeeze_void_count_electrons
  _platon_squeeze_void_content
   1 -0.014  0.000  0.000       361       111 ' '
   2 -0.007  0.500  0.500       361       111 ' '
_platon_squeeze_details
;
;



#======END========


 
data_3-Y
 
_audit_creation_method            SHELXL-2013
_chemical_name_systematic
;
 ?
;
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
 'C121 H149 N6 O2 P4 Y2' 
_chemical_formula_weight          2021.15

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'
 'P'  'P'   0.1023   0.0942
 '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'
 
_space_group_crystal_system       monoclinic
_space_group_IT_number            14
_space_group_name_H-M_alt         'P 21/c'
_space_group_name_Hall            '-P 2ybc'
 
_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, y+1/2, -z+1/2'
 '-x, -y, -z'
 'x, -y-1/2, z-1/2'
 
_cell_length_a                    18.5724(9)
_cell_length_b                    19.0815(10)
_cell_length_c                    33.6472(16)
_cell_angle_alpha                 90
_cell_angle_beta                  101.1010(10)
_cell_angle_gamma                 90
_cell_volume                      11701.1(10)
_cell_formula_units_Z             4
_cell_measurement_temperature     295(2)
_cell_measurement_reflns_used     ? 
_cell_measurement_theta_min       ? 
_cell_measurement_theta_max       ? 
 
_exptl_crystal_description        block 
_exptl_crystal_colour             colorless
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_method     ?              
_exptl_crystal_density_diffrn     1.147          
_exptl_crystal_F_000              4284
_exptl_transmission_factor_min    ?                                             
_exptl_transmission_factor_max    ?                                             
_exptl_crystal_size_max           0.210
_exptl_crystal_size_mid           0.170
_exptl_crystal_size_min           0.100
_exptl_absorpt_coefficient_mu     1.091
_shelx_estimated_absorpt_T_min    0.803
_shelx_estimated_absorpt_T_max    0.899
_exptl_absorpt_correction_type    ? 
_exptl_absorpt_correction_T_min   ? 
_exptl_absorpt_correction_T_max   ? 
_exptl_absorpt_process_details    ? 
 
_exptl_special_details
;
 ?
;
 
_diffrn_ambient_temperature       295(2)
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            MoK\a
_diffrn_source                    ?                       
_diffrn_measurement_device_type   ? 
_diffrn_measurement_method        ? 
_diffrn_detector_area_resol_mean  ? 
_diffrn_reflns_number             59249
_diffrn_reflns_av_unetI/netI      0.1403
_diffrn_reflns_av_R_equivalents   0.1096
_diffrn_reflns_limit_h_min        -22
_diffrn_reflns_limit_h_max        13
_diffrn_reflns_limit_k_min        -22
_diffrn_reflns_limit_k_max        22
_diffrn_reflns_limit_l_min        -36
_diffrn_reflns_limit_l_max        40
_diffrn_reflns_theta_min          1.117
_diffrn_reflns_theta_max          25.027
_diffrn_reflns_theta_full         25.242
_diffrn_measured_fraction_theta_max   0.999
_diffrn_measured_fraction_theta_full  0.976
_diffrn_reflns_Laue_measured_fraction_max    0.999
_diffrn_reflns_Laue_measured_fraction_full   0.976
_diffrn_reflns_point_group_measured_fraction_max   0.999
_diffrn_reflns_point_group_measured_fraction_full  0.976
_reflns_number_total              20646
_reflns_number_gt                 11463
_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        ?
_computing_cell_refinement        ?
_computing_data_reduction         ?
_computing_structure_solution     ?
_computing_structure_refinement   'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics     ?
_computing_publication_material   ?
 
_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)+(0.1443P)²]
 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          20646
_refine_ls_number_parameters      1203
_refine_ls_number_restraints      3
_refine_ls_R_factor_all           0.1560
_refine_ls_R_factor_gt            0.0774
_refine_ls_wR_factor_ref          0.2509
_refine_ls_wR_factor_gt           0.2083
_refine_ls_goodness_of_fit_ref    1.008
_refine_ls_restrained_S_all       1.008
_refine_ls_shift/su_max           0.001
_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 0.29654(4) 0.68891(3) 0.32962(2) 0.02471(19) Uani 1 1 d . . . . .
Y2 Y 0.23637(4) 0.76109(3) 0.23788(2) 0.02167(18) Uani 1 1 d . . . . .
N1 N 0.3430(3) 0.6574(3) 0.40391(14) 0.0258(13) Uani 1 1 d . . . . .
N2 N 0.4021(3) 0.7464(3) 0.36604(15) 0.0284(13) Uani 1 1 d . . . . .
N3 N 0.3019(3) 0.6341(3) 0.47655(14) 0.0328(14) Uani 1 1 d . . . . .
N4 N 0.1925(3) 0.6682(3) 0.18993(14) 0.0220(12) Uani 1 1 d . . . . .
N5 N 0.1285(3) 0.7836(3) 0.17949(15) 0.0267(13) Uani 1 1 d . . . . .
N6 N 0.1643(3) 0.8680(3) 0.23634(14) 0.0251(13) Uani 1 1 d . . . . .
O1 O 0.3449(3) 0.5745(2) 0.31708(12) 0.0345(12) Uani 1 1 d . . . . .
O2 O 0.3411(2) 0.8085(2) 0.21702(12) 0.0332(12) Uani 1 1 d . . . . .
P1 P 0.28336(10) 0.62687(9) 0.42984(5) 0.0261(4) Uani 1 1 d . . . . .
P2 P 0.40258(10) 0.71838(9) 0.41141(5) 0.0264(4) Uani 1 1 d . . . . .
P3 P 0.13173(10) 0.71050(9) 0.15798(5) 0.0234(4) Uani 1 1 d . . . . .
P4 P 0.09664(10) 0.84686(9) 0.20153(5) 0.0238(4) Uani 1 1 d . . . . .
C1 C 0.1885(4) 0.6822(4) 0.36438(18) 0.0284(16) Uani 1 1 d . . . . .
C2 C 0.1173(4) 0.7023(4) 0.3472(2) 0.0327(17) Uani 1 1 d . . . . .
H2A H 0.1062 0.7101 0.3194 0.039 Uiso 1 1 calc R U . . .
C3 C 0.0622(4) 0.7112(4) 0.3689(2) 0.0344(17) Uani 1 1 d . . . . .
H3A H 0.0151 0.7225 0.3555 0.041 Uiso 1 1 calc R U . . .
C4 C 0.0769(4) 0.7033(4) 0.4108(2) 0.0362(18) Uani 1 1 d . . . . .
H4 H 0.0411 0.7128 0.4259 0.043 Uiso 1 1 calc R U . . .
C5 C 0.1456(4) 0.6812(4) 0.4292(2) 0.0328(17) Uani 1 1 d . . . . .
H5 H 0.1560 0.6744 0.4571 0.039 Uiso 1 1 calc R U . . .
C6 C 0.1996(4) 0.6689(3) 0.40672(18) 0.0285(16) Uani 1 1 d . . . . .
C7 C 0.2720(4) 0.5354(3) 0.41421(18) 0.0252(15) Uani 1 1 d . . . . .
C8 C 0.2135(4) 0.5124(4) 0.3851(2) 0.0375(18) Uani 1 1 d . . . . .
H8 H 0.1800 0.5449 0.3718 0.045 Uiso 1 1 calc R U . . .
C9 C 0.2042(5) 0.4434(4) 0.3755(2) 0.050(2) Uani 1 1 d . . . . .
H9 H 0.1637 0.4291 0.3564 0.060 Uiso 1 1 calc R U . . .
C10 C 0.2549(5) 0.3941(4) 0.3941(2) 0.052(2) Uani 1 1 d . . . . .
H10 H 0.2494 0.3471 0.3868 0.062 Uiso 1 1 calc R U . . .
C11 C 0.3133(4) 0.4153(4) 0.4235(2) 0.0402(19) Uani 1 1 d . . . . .
H11 H 0.3472 0.3828 0.4365 0.048 Uiso 1 1 calc R U . . .
C12 C 0.3204(4) 0.4858(4) 0.4333(2) 0.0338(18) Uani 1 1 d . . . . .
H12 H 0.3592 0.5001 0.4535 0.041 Uiso 1 1 calc R U . . .
C13 C 0.3078(4) 0.5935(4) 0.51132(18) 0.0294(16) Uani 1 1 d . . . . .
C14 C 0.2531(4) 0.5466(4) 0.51909(19) 0.0348(18) Uani 1 1 d . . . . .
C15 C 0.2649(4) 0.5120(4) 0.5562(2) 0.041(2) Uani 1 1 d . . . . .
H15 H 0.2297 0.4802 0.5611 0.049 Uiso 1 1 calc R U . . .
C16 C 0.3254(5) 0.5223(4) 0.5859(2) 0.046(2) Uani 1 1 d . . . . .
H16 H 0.3311 0.4982 0.6104 0.055 Uiso 1 1 calc R U . . .
C17 C 0.3769(4) 0.5684(4) 0.57903(19) 0.0390(19) Uani 1 1 d . . . . .
H17 H 0.4182 0.5758 0.5991 0.047 Uiso 1 1 calc R U . . .
C18 C 0.3698(4) 0.6052(4) 0.54274(18) 0.0337(17) Uani 1 1 d . . . . .
C19 C 0.1816(4) 0.5343(4) 0.4901(2) 0.0359(18) Uani 1 1 d . . . . .
H19 H 0.1833 0.5594 0.4649 0.043 Uiso 1 1 calc R U . . .
C20 C 0.1678(5) 0.4559(4) 0.4800(2) 0.054(2) Uani 1 1 d . . . . .
H20A H 0.2099 0.4363 0.4714 0.082 Uiso 1 1 calc R U . . .
H20B H 0.1256 0.4511 0.4586 0.082 Uiso 1 1 calc R U . . .
H20C H 0.1592 0.4315 0.5036 0.082 Uiso 1 1 calc R U . . .
C21 C 0.1188(5) 0.5635(5) 0.5076(2) 0.060(2) Uani 1 1 d . . . . .
H21A H 0.1162 0.5395 0.5323 0.089 Uiso 1 1 calc R U . . .
H21B H 0.0737 0.5571 0.4886 0.089 Uiso 1 1 calc R U . . .
H21C H 0.1267 0.6126 0.5130 0.089 Uiso 1 1 calc R U . . .
C22 C 0.4273(4) 0.6596(4) 0.5382(2) 0.044(2) Uani 1 1 d . . . . .
H22 H 0.4188 0.6744 0.5097 0.053 Uiso 1 1 calc R U . . .
C23 C 0.4199(6) 0.7248(4) 0.5644(2) 0.063(3) Uani 1 1 d . . . . .
H23A H 0.3726 0.7457 0.5555 0.095 Uiso 1 1 calc R U . . .
H23B H 0.4575 0.7581 0.5618 0.095 Uiso 1 1 calc R U . . .
H23C H 0.4251 0.7110 0.5922 0.095 Uiso 1 1 calc R U . . .
C24 C 0.5063(5) 0.6291(6) 0.5493(3) 0.076(3) Uani 1 1 d . . . . .
H24A H 0.5158 0.6142 0.5771 0.114 Uiso 1 1 calc R U . . .
H24B H 0.5411 0.6645 0.5455 0.114 Uiso 1 1 calc R U . . .
H24C H 0.5106 0.5898 0.5321 0.114 Uiso 1 1 calc R U . . .
C25 C 0.3779(4) 0.7853(4) 0.44474(18) 0.0315(17) Uani 1 1 d . . . . .
C26 C 0.3061(4) 0.8117(4) 0.4352(2) 0.0348(18) Uani 1 1 d . . . . .
H26 H 0.2740 0.7945 0.4127 0.042 Uiso 1 1 calc R U . . .
C27 C 0.2830(5) 0.8620(4) 0.4583(2) 0.043(2) Uani 1 1 d . . . . .
H27 H 0.2346 0.8775 0.4522 0.051 Uiso 1 1 calc R U . . .
C28 C 0.3318(5) 0.8907(4) 0.4913(2) 0.051(2) Uani 1 1 d . . . . .
H28 H 0.3167 0.9268 0.5064 0.061 Uiso 1 1 calc R U . . .
C29 C 0.3999(5) 0.8658(4) 0.5008(2) 0.050(2) Uani 1 1 d . . . . .
H29 H 0.4315 0.8843 0.5231 0.060 Uiso 1 1 calc R U . . .
C30 C 0.4257(5) 0.8129(4) 0.4785(2) 0.043(2) Uani 1 1 d . . . . .
H30 H 0.4736 0.7964 0.4859 0.052 Uiso 1 1 calc R U . . .
C31 C 0.4926(4) 0.6871(4) 0.43513(18) 0.0306(17) Uani 1 1 d . . . . .
C32 C 0.5033(4) 0.6165(4) 0.44504(19) 0.0364(18) Uani 1 1 d . . . . .
H32 H 0.4633 0.5861 0.4407 0.044 Uiso 1 1 calc R U . . .
C33 C 0.5719(5) 0.5909(4) 0.4612(2) 0.043(2) Uani 1 1 d . . . . .
H33 H 0.5788 0.5434 0.4668 0.052 Uiso 1 1 calc R U . . .
C34 C 0.6292(5) 0.6357(5) 0.4688(2) 0.055(2) Uani 1 1 d . . . . .
H34 H 0.6755 0.6188 0.4803 0.066 Uiso 1 1 calc R U . . .
C35 C 0.6204(4) 0.7065(5) 0.4596(2) 0.049(2) Uani 1 1 d . . . . .
H35 H 0.6606 0.7365 0.4650 0.059 Uiso 1 1 calc R U . . .
C36 C 0.5532(4) 0.7319(4) 0.4428(2) 0.0385(19) Uani 1 1 d . . . . .
H36 H 0.5475 0.7793 0.4363 0.046 Uiso 1 1 calc R U . . .
C37 C 0.4585(4) 0.7883(4) 0.35409(18) 0.0301(17) Uani 1 1 d . . . . .
C38 C 0.5166(4) 0.7555(4) 0.34012(19) 0.0325(17) Uani 1 1 d . . . . .
C39 C 0.5694(4) 0.7954(5) 0.3278(2) 0.048(2) Uani 1 1 d . . . . .
H39 H 0.6081 0.7734 0.3188 0.058 Uiso 1 1 calc R U . . .
C40 C 0.5665(5) 0.8682(5) 0.3283(2) 0.051(2) Uani 1 1 d . . . . .
H40 H 0.6029 0.8949 0.3201 0.061 Uiso 1 1 calc R U . . .
C41 C 0.5091(4) 0.8998(4) 0.3412(2) 0.044(2) Uani 1 1 d . . . . .
H41 H 0.5071 0.9485 0.3415 0.053 Uiso 1 1 calc R U . . .
C42 C 0.4539(4) 0.8623(4) 0.3539(2) 0.0375(19) Uani 1 1 d . . . . .
C43 C 0.5219(4) 0.6760(4) 0.3358(2) 0.0396(19) Uani 1 1 d . . . . .
H43 H 0.4855 0.6543 0.3495 0.048 Uiso 1 1 calc R U . . .
C44 C 0.5034(4) 0.6558(4) 0.2913(2) 0.045(2) Uani 1 1 d . . . . .
H44A H 0.4532 0.6674 0.2804 0.068 Uiso 1 1 calc R U . . .
H44B H 0.5106 0.6063 0.2886 0.068 Uiso 1 1 calc R U . . .
H44C H 0.5349 0.6809 0.2767 0.068 Uiso 1 1 calc R U . . .
C45 C 0.5966(5) 0.6478(5) 0.3546(2) 0.058(2) Uani 1 1 d . . . . .
H45A H 0.6325 0.6657 0.3402 0.087 Uiso 1 1 calc R U . . .
H45B H 0.5960 0.5975 0.3532 0.087 Uiso 1 1 calc R U . . .
H45C H 0.6088 0.6621 0.3825 0.087 Uiso 1 1 calc R U . . .
C46 C 0.3910(5) 0.9024(4) 0.3655(2) 0.0403(19) Uani 1 1 d . . . . .
H46 H 0.3569 0.8681 0.3732 0.048 Uiso 1 1 calc R U . . .
C47 C 0.4158(6) 0.9498(5) 0.4013(2) 0.069(3) Uani 1 1 d . . . . .
H47A H 0.4378 0.9221 0.4243 0.103 Uiso 1 1 calc R U . . .
H47B H 0.3743 0.9746 0.4074 0.103 Uiso 1 1 calc R U . . .
H47C H 0.4511 0.9827 0.3951 0.103 Uiso 1 1 calc R U . . .
C48 C 0.3489(5) 0.9446(4) 0.3294(2) 0.049(2) Uani 1 1 d . . . . .
H48A H 0.3091 0.9692 0.3376 0.074 Uiso 1 1 calc R U . . .
H48B H 0.3299 0.9132 0.3076 0.074 Uiso 1 1 calc R U . . .
H48C H 0.3815 0.9776 0.3206 0.074 Uiso 1 1 calc R U . . .
C49 C 0.3367(5) 0.5386(4) 0.2789(2) 0.056(2) Uani 1 1 d . . . . .
H49A H 0.3362 0.5721 0.2571 0.067 Uiso 1 1 calc R U . . .
H49B H 0.2908 0.5128 0.2736 0.067 Uiso 1 1 calc R U . . .
C50 C 0.3989(6) 0.4902(5) 0.2810(2) 0.074(3) Uani 1 1 d . . . . .
H50A H 0.4335 0.5079 0.2652 0.089 Uiso 1 1 calc R U . . .
H50B H 0.3821 0.4443 0.2708 0.089 Uiso 1 1 calc R U . . .
C51 C 0.4346(6) 0.4862(5) 0.3262(2) 0.065(3) Uani 1 1 d . . . . .
H51A H 0.4396 0.4380 0.3354 0.078 Uiso 1 1 calc R U . . .
H51B H 0.4826 0.5082 0.3313 0.078 Uiso 1 1 calc R U . . .
C52 C 0.3819(4) 0.5256(4) 0.3466(2) 0.043(2) Uani 1 1 d . . . . .
H52A H 0.3470 0.4937 0.3550 0.052 Uiso 1 1 calc R U . . .
H52B H 0.4080 0.5502 0.3703 0.052 Uiso 1 1 calc R U . . .
C53 C 0.2033(4) 0.5945(3) 0.18836(18) 0.0282(16) Uani 1 1 d . . . . .
C54 C 0.2556(4) 0.5668(4) 0.16698(18) 0.0332(18) Uani 1 1 d . . . . .
C55 C 0.2638(5) 0.4954(4) 0.1652(2) 0.049(2) Uani 1 1 d . . . . .
H55 H 0.2983 0.4771 0.1514 0.058 Uiso 1 1 calc R U . . .
C56 C 0.2220(5) 0.4501(4) 0.1834(2) 0.053(2) Uani 1 1 d . . . . .
H56 H 0.2269 0.4019 0.1808 0.063 Uiso 1 1 calc R U . . .
C57 C 0.1731(5) 0.4767(4) 0.2054(2) 0.043(2) Uani 1 1 d . . . . .
H57 H 0.1458 0.4459 0.2180 0.051 Uiso 1 1 calc R U . . .
C58 C 0.1633(4) 0.5495(4) 0.20921(19) 0.0315(17) Uani 1 1 d . . . . .
C59 C 0.1135(4) 0.5759(4) 0.23701(19) 0.0384(19) Uani 1 1 d . . . . .
H59 H 0.1141 0.6272 0.2364 0.046 Uiso 1 1 calc R U . . .
C60 C 0.1429(5) 0.5526(4) 0.2804(2) 0.048(2) Uani 1 1 d . . . . .
H60A H 0.1385 0.5027 0.2823 0.072 Uiso 1 1 calc R U . . .
H60B H 0.1151 0.5748 0.2982 0.072 Uiso 1 1 calc R U . . .
H60C H 0.1935 0.5658 0.2881 0.072 Uiso 1 1 calc R U . . .
C61 C 0.0339(5) 0.5520(5) 0.2249(2) 0.054(2) Uani 1 1 d . . . . .
H61A H 0.0138 0.5685 0.1981 0.081 Uiso 1 1 calc R U . . .
H61B H 0.0059 0.5707 0.2436 0.081 Uiso 1 1 calc R U . . .
H61C H 0.0318 0.5017 0.2254 0.081 Uiso 1 1 calc R U . . .
C62 C 0.3057(4) 0.6135(4) 0.1491(2) 0.0394(19) Uani 1 1 d . . . . .
H62 H 0.2814 0.6592 0.1439 0.047 Uiso 1 1 calc R U . . .
C63 C 0.3238(5) 0.5879(5) 0.1094(2) 0.067(3) Uani 1 1 d . . . . .
H63A H 0.3566 0.5487 0.1145 0.100 Uiso 1 1 calc R U . . .
H63B H 0.3468 0.6250 0.0971 0.100 Uiso 1 1 calc R U . . .
H63C H 0.2795 0.5739 0.0914 0.100 Uiso 1 1 calc R U . . .
C64 C 0.3777(5) 0.6252(5) 0.1798(2) 0.058(2) Uani 1 1 d . . . . .
H64A H 0.3669 0.6452 0.2042 0.087 Uiso 1 1 calc R U . . .
H64B H 0.4088 0.6565 0.1685 0.087 Uiso 1 1 calc R U . . .
H64C H 0.4023 0.5811 0.1860 0.087 Uiso 1 1 calc R U . . .
C65 C 0.0435(4) 0.6687(4) 0.14174(17) 0.0288(17) Uani 1 1 d . . . . .
C66 C 0.0386(4) 0.5988(4) 0.12687(19) 0.0353(18) Uani 1 1 d . . . . .
H66 H 0.0809 0.5722 0.1280 0.042 Uiso 1 1 calc R U . . .
C67 C -0.0282(5) 0.5713(4) 0.1110(2) 0.045(2) Uani 1 1 d . . . . .
H67 H -0.0316 0.5254 0.1015 0.054 Uiso 1 1 calc R U . . .
C68 C -0.0892(5) 0.6098(5) 0.1090(2) 0.055(2) Uani 1 1 d . . . . .
H68 H -0.1344 0.5903 0.0977 0.066 Uiso 1 1 calc R U . . .
C69 C -0.0868(5) 0.6774(5) 0.1233(2) 0.054(2) Uani 1 1 d . . . . .
H69 H -0.1296 0.7032 0.1221 0.065 Uiso 1 1 calc R U . . .
C70 C -0.0204(4) 0.7057(4) 0.1394(2) 0.042(2) Uani 1 1 d . . . . .
H70 H -0.0183 0.7515 0.1491 0.050 Uiso 1 1 calc R U . . .
C71 C 0.1596(4) 0.7282(3) 0.11026(17) 0.0250(15) Uani 1 1 d . . . . .
C72 C 0.1496(4) 0.6813(4) 0.0781(2) 0.042(2) Uani 1 1 d . . . . .
H72 H 0.1236 0.6401 0.0796 0.051 Uiso 1 1 calc R U . . .
C73 C 0.1784(5) 0.6959(5) 0.0433(2) 0.049(2) Uani 1 1 d . . . . .
H73 H 0.1709 0.6646 0.0218 0.059 Uiso 1 1 calc R U . . .
C74 C 0.2173(5) 0.7558(5) 0.0412(2) 0.050(2) Uani 1 1 d . . . . .
H74 H 0.2375 0.7648 0.0184 0.060 Uiso 1 1 calc R U . . .
C75 C 0.2268(4) 0.8027(4) 0.0726(2) 0.044(2) Uani 1 1 d . . . . .
H75 H 0.2525 0.8441 0.0708 0.053 Uiso 1 1 calc R U . . .
C76 C 0.1984(4) 0.7888(4) 0.1068(2) 0.0321(17) Uani 1 1 d . . . . .
H76 H 0.2056 0.8210 0.1279 0.038 Uiso 1 1 calc R U . . .
C77 C 0.0161(4) 0.8173(3) 0.21966(18) 0.0271(16) Uani 1 1 d . . . . .
C78 C 0.0234(4) 0.7580(4) 0.24444(19) 0.0339(17) Uani 1 1 d . . . . .
H78 H 0.0695 0.7380 0.2524 0.041 Uiso 1 1 calc R U . . .
C79 C -0.0347(4) 0.7286(4) 0.2572(2) 0.043(2) Uani 1 1 d . . . . .
H79 H -0.0286 0.6885 0.2732 0.052 Uiso 1 1 calc R U . . .
C80 C -0.1042(5) 0.7595(5) 0.2459(2) 0.050(2) Uani 1 1 d . . . . .
H80 H -0.1443 0.7404 0.2548 0.060 Uiso 1 1 calc R U . . .
C81 C -0.1130(4) 0.8183(4) 0.2216(2) 0.049(2) Uani 1 1 d . . . . .
H81 H -0.1591 0.8385 0.2140 0.058 Uiso 1 1 calc R U . . .
C82 C -0.0528(4) 0.8476(4) 0.2086(2) 0.0380(19) Uani 1 1 d . . . . .
H82 H -0.0588 0.8875 0.1924 0.046 Uiso 1 1 calc R U . . .
C83 C 0.0612(4) 0.9165(3) 0.16714(18) 0.0266(16) Uani 1 1 d . . . . .
C84 C 0.0536(4) 0.9067(4) 0.12547(19) 0.0354(18) Uani 1 1 d . . . . .
H84 H 0.0700 0.8654 0.1155 0.042 Uiso 1 1 calc R U . . .
C85 C 0.0220(4) 0.9578(4) 0.0991(2) 0.046(2) Uani 1 1 d . . . . .
H85 H 0.0172 0.9512 0.0713 0.055 Uiso 1 1 calc R U . . .
C86 C -0.0025(5) 1.0186(4) 0.1136(2) 0.050(2) Uani 1 1 d . . . . .
H86 H -0.0247 1.0528 0.0956 0.060 Uiso 1 1 calc R U . . .
C87 C 0.0055(4) 1.0296(4) 0.1550(2) 0.042(2) Uani 1 1 d . . . . .
H87 H -0.0097 1.0715 0.1648 0.050 Uiso 1 1 calc R U . . .
C88 C 0.0361(4) 0.9783(4) 0.1813(2) 0.0345(18) Uani 1 1 d . . . . .
H88 H 0.0400 0.9850 0.2091 0.041 Uiso 1 1 calc R U . . .
C89 C 0.1702(4) 0.9349(3) 0.25543(18) 0.0253(15) Uani 1 1 d . . . . .
C90 C 0.2001(4) 0.9919(4) 0.23785(19) 0.0318(17) Uani 1 1 d . . . . .
C91 C 0.2004(4) 1.0574(4) 0.2555(2) 0.0387(19) Uani 1 1 d . . . . .
H91 H 0.2194 1.0954 0.2436 0.046 Uiso 1 1 calc R U . . .
C92 C 0.1731(4) 1.0674(4) 0.2903(2) 0.043(2) Uani 1 1 d . . . . .
H92 H 0.1720 1.1120 0.3013 0.052 Uiso 1 1 calc R U . . .
C93 C 0.1477(4) 1.0112(4) 0.3085(2) 0.0387(19) Uani 1 1 d . . . . .
H93 H 0.1307 1.0180 0.3325 0.046 Uiso 1 1 calc R U . . .
C94 C 0.1464(4) 0.9442(3) 0.29236(18) 0.0277(16) Uani 1 1 d . . . . .
C95 C 0.2358(4) 0.9847(4) 0.2014(2) 0.0403(19) Uani 1 1 d . . . . .
H95 H 0.2254 0.9373 0.1905 0.048 Uiso 1 1 calc R U . . .
C96 C 0.3189(5) 0.9918(4) 0.2139(2) 0.049(2) Uani 1 1 d . . . . .
H96A H 0.3307 1.0373 0.2256 0.073 Uiso 1 1 calc R U . . .
H96B H 0.3410 0.9864 0.1906 0.073 Uiso 1 1 calc R U . . .
H96C H 0.3373 0.9563 0.2335 0.073 Uiso 1 1 calc R U . . .
C97 C 0.2091(5) 1.0359(5) 0.1676(2) 0.057(2) Uani 1 1 d . . . . .
H97A H 0.1572 1.0305 0.1586 0.085 Uiso 1 1 calc R U . . .
H97B H 0.2337 1.0270 0.1455 0.085 Uiso 1 1 calc R U . . .
H97C H 0.2196 1.0828 0.1773 0.085 Uiso 1 1 calc R U . . .
C98 C 0.1213(4) 0.8836(4) 0.31603(18) 0.0299(17) Uani 1 1 d . . . . .
H98 H 0.1280 0.8400 0.3017 0.036 Uiso 1 1 calc R U . . .
C99 C 0.0412(4) 0.8882(4) 0.3195(2) 0.042(2) Uani 1 1 d . . . . .
H99A H 0.0330 0.9310 0.3329 0.064 Uiso 1 1 calc R U . . .
H99B H 0.0290 0.8491 0.3348 0.064 Uiso 1 1 calc R U . . .
H99C H 0.0110 0.8874 0.2929 0.064 Uiso 1 1 calc R U . . .
C100 C 0.1689(5) 0.8791(4) 0.3581(2) 0.047(2) Uani 1 1 d . . . . .
H10A H 0.2196 0.8775 0.3559 0.070 Uiso 1 1 calc R U . . .
H10B H 0.1566 0.8376 0.3714 0.070 Uiso 1 1 calc R U . . .
H10C H 0.1604 0.9196 0.3735 0.070 Uiso 1 1 calc R U . . .
C101 C 0.3575(4) 0.8186(4) 0.1765(2) 0.044(2) Uani 1 1 d . . . . .
H10D H 0.3317 0.8593 0.1636 0.052 Uiso 1 1 calc R U . . .
H10E H 0.3424 0.7778 0.1597 0.052 Uiso 1 1 calc R U . . .
C102 C 0.4387(5) 0.8289(8) 0.1820(3) 0.106(3) Uani 1 1 d . . . . .
H10F H 0.4603 0.7924 0.1679 0.127 Uiso 1 1 calc R U . . .
H10G H 0.4494 0.8739 0.1710 0.127 Uiso 1 1 calc R U . . .
C103 C 0.4672(5) 0.8262(8) 0.2231(3) 0.106(3) Uani 1 1 d . . . . .
H10H H 0.4946 0.8689 0.2313 0.127 Uiso 1 1 calc R U . . .
H10I H 0.5010 0.7871 0.2287 0.127 Uiso 1 1 calc R U . . .
C104 C 0.4101(4) 0.8184(5) 0.2468(2) 0.048(2) Uani 1 1 d . . . . .
H10J H 0.4072 0.8599 0.2631 0.057 Uiso 1 1 calc R U . . .
H10K H 0.4199 0.7782 0.2647 0.057 Uiso 1 1 calc R U . . .
C105 C 0.1008(7) 0.4540(6) 0.0271(3) 0.076(3) Uani 1 1 d . . . . .
C106 C 0.0417(7) 0.4132(7) 0.0092(4) 0.095(4) Uani 1 1 d . . . . .
H106 H 0.0288 0.4116 -0.0189 0.113 Uiso 1 1 calc R U . . .
C107 C 0.0018(7) 0.3749(6) 0.0321(4) 0.094(4) Uani 1 1 d . . . . .
H107 H -0.0372 0.3474 0.0192 0.112 Uiso 1 1 calc R U . . .
C108 C 0.0185(7) 0.3767(6) 0.0725(4) 0.084(3) Uani 1 1 d . . . . .
H108 H -0.0085 0.3514 0.0882 0.100 Uiso 1 1 calc R U . . .
C109 C 0.0772(7) 0.4174(6) 0.0901(4) 0.087(3) Uani 1 1 d . . . . .
H109 H 0.0896 0.4192 0.1182 0.104 Uiso 1 1 calc R U . . .
C110 C 0.1183(6) 0.4555(6) 0.0680(3) 0.076(3) Uani 1 1 d . . . . .
H110 H 0.1579 0.4820 0.0810 0.091 Uiso 1 1 calc R U . . .
C111 C 0.1423(8) 0.4969(7) 0.0013(4) 0.128(5) Uiso 1 1 d . . . . .
H11A H 0.1480 0.5439 0.0115 0.193 Uiso 1 1 calc R U . . .
H11B H 0.1156 0.4976 -0.0262 0.193 Uiso 1 1 calc R U . . .
H11C H 0.1898 0.4764 0.0020 0.193 Uiso 1 1 calc R U . . .
C112 C 0.6119(6) 0.7061(5) 0.1708(2) 0.056(5) Uiso 0.5 1 d G . P . .
C113 C 0.6311(6) 0.7736(5) 0.1612(2) 0.048(4) Uiso 0.5 1 d G . P . .
H113 H 0.6180 0.7900 0.1348 0.057 Uiso 0.5 1 calc R U P . .
C114 C 0.6700(6) 0.8166(4) 0.1912(3) 0.044(4) Uiso 0.5 1 d G . P . .
H114 H 0.6829 0.8617 0.1848 0.052 Uiso 0.5 1 calc R U P . .
C115 C 0.6897(5) 0.7921(4) 0.2307(2) 0.044(4) Uiso 0.5 1 d G . P . .
H115 H 0.7157 0.8209 0.2508 0.053 Uiso 0.5 1 calc R U P . .
C116 C 0.6705(6) 0.7246(5) 0.2403(2) 0.037(4) Uiso 0.5 1 d G . P . .
H116 H 0.6836 0.7083 0.2667 0.044 Uiso 0.5 1 calc R U P . .
C117 C 0.6316(6) 0.6816(4) 0.2103(3) 0.050(4) Uiso 0.5 1 d G . P . .
H117 H 0.6187 0.6365 0.2166 0.060 Uiso 0.5 1 calc R U P . .
C118 C 0.5750(14) 0.6557(13) 0.1437(7) 0.103(8) Uiso 0.5 1 d . . P . .
H11D H 0.5559 0.6197 0.1587 0.154 Uiso 0.5 1 calc R U P . .
H11E H 0.6087 0.6354 0.1286 0.154 Uiso 0.5 1 calc R U P . .
H11F H 0.5354 0.6777 0.1255 0.154 Uiso 0.5 1 calc R U P . .
C124 C 0.6151(7) 0.8981(7) 0.5211(3) 0.061(5) Uiso 0.5 1 d DG . P . .
H124 H 0.5913 0.8981 0.5430 0.073 Uiso 0.5 1 calc R U P . .
C119 C 0.6831(7) 0.8659(7) 0.5244(3) 0.150(12) Uiso 0.5 1 d DG . P . .
C120 C 0.7186(6) 0.8658(7) 0.4916(4) 0.075(6) Uiso 0.5 1 d DG . P . .
H120 H 0.7642 0.8443 0.4939 0.090 Uiso 0.5 1 calc R U P . .
C121 C 0.6861(8) 0.8978(8) 0.4555(3) 0.106(8) Uiso 0.5 1 d G . P . .
H121 H 0.7099 0.8977 0.4336 0.128 Uiso 0.5 1 calc R U P . .
C122 C 0.6180(8) 0.9300(7) 0.4522(3) 0.090(7) Uiso 0.5 1 d G . P . .
H122 H 0.5963 0.9514 0.4280 0.108 Uiso 0.5 1 calc R U P . .
C123 C 0.5825(6) 0.9301(7) 0.4850(4) 0.089(7) Uiso 0.5 1 d G . P . .
H123 H 0.5370 0.9516 0.4828 0.107 Uiso 0.5 1 calc R U P . .
C125 C 0.7095(11) 0.8239(11) 0.5586(5) 0.114(9) Uiso 0.5 1 d D . P . .
H12A H 0.7509 0.7935 0.5590 0.170 Uiso 0.5 1 d R U P . .
H12B H 0.6676 0.7965 0.5618 0.170 Uiso 0.5 1 d R U P . .
H12C H 0.7206 0.8570 0.5804 0.170 Uiso 0.5 1 d R U P . .
C126 C 0.1993(11) 0.2451(10) 0.1478(5) 0.067(5) Uiso 0.5 1 d . . P . .
H12D H 0.1537 0.2662 0.1508 0.101 Uiso 0.5 1 calc R U P . .
H12E H 0.2393 0.2734 0.1615 0.101 Uiso 0.5 1 calc R U P . .
H12F H 0.2028 0.1990 0.1595 0.101 Uiso 0.5 1 calc R U P . .
C127 C 0.2025(13) 0.2405(12) 0.1064(6) 0.089(7) Uiso 0.5 1 d . . P . .
H12G H 0.2434 0.2104 0.1038 0.107 Uiso 0.5 1 calc R U P . .
H12H H 0.2131 0.2868 0.0972 0.107 Uiso 0.5 1 calc R U P . .
C128 C 0.1372(11) 0.2141(10) 0.0795(5) 0.068(5) Uiso 0.5 1 d . . P . .
H12I H 0.0954 0.2349 0.0884 0.082 Uiso 0.5 1 calc R U P . .
H12J H 0.1351 0.1642 0.0847 0.082 Uiso 0.5 1 calc R U P . .
C129 C 0.1242(9) 0.2224(9) 0.0351(5) 0.051(4) Uiso 0.5 1 d . . P . .
H12K H 0.1299 0.2721 0.0304 0.061 Uiso 0.5 1 calc R U P . .
H12L H 0.1651 0.1993 0.0264 0.061 Uiso 0.5 1 calc R U P . .
C130 C 0.0618(10) 0.2017(9) 0.0078(5) 0.054(4) Uiso 0.5 1 d . . P . .
H13A H 0.0207 0.2235 0.0169 0.065 Uiso 0.5 1 calc R U P . .
H13B H 0.0570 0.1517 0.0118 0.065 Uiso 0.5 1 calc R U P . .
C131 C 0.0500(10) 0.2124(10) -0.0349(5) 0.061(5) Uiso 0.5 1 d . . P . .
H13C H 0.0720 0.2558 -0.0406 0.092 Uiso 0.5 1 calc R U P . .
H13D H -0.0018 0.2139 -0.0457 0.092 Uiso 0.5 1 calc R U P . .
H13E H 0.0717 0.1745 -0.0473 0.092 Uiso 0.5 1 calc R U P . .
H1 H 0.320(3) 0.688(3) 0.2705(17) 0.027(17) Uiso 1 1 d . . . . .
H2 H 0.280(4) 0.792(4) 0.300(2) 0.06(2) Uiso 1 1 d . . . . .
H3 H 0.196(4) 0.698(3) 0.2781(18) 0.037(18) Uiso 1 1 d . . . . .
 
 
_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 N2 2.372(6) . ?
Y1 O1 2.428(5) . ?
Y1 C1 2.513(7) . ?
Y1 N1 2.554(5) . ?
Y1 Y2 3.3681(8) . ?
Y1 H1 2.12(6) . ?
Y1 H2 2.19(7) . ?
Y1 H3 2.30(6) . ?
Y2 O2 2.372(4) . ?
Y2 N4 2.429(5) . ?
Y2 N6 2.435(5) . ?
Y2 N5 2.558(5) . ?
Y2 H1 2.22(6) . ?
Y2 H2 2.18(7) . ?
Y2 H3 2.06(6) . ?
N1 P2 1.591(6) . ?
N1 P1 1.644(5) . ?
N2 C37 1.436(9) . ?
N2 P2 1.616(5) . ?
N3 C13 1.390(8) . ?
N3 P1 1.549(5) . ?
N4 C53 1.424(8) . ?
N4 P3 1.616(5) . ?
N5 P3 1.578(5) . ?
N5 P4 1.589(5) . ?
N6 C89 1.424(8) . ?
N6 P4 1.596(5) . ?
O1 C52 1.437(8) . ?
O1 C49 1.439(8) . ?
O2 C101 1.465(8) . ?
O2 C104 1.479(8) . ?
P1 C6 1.790(7) . ?
P1 C7 1.824(7) . ?
P2 C31 1.809(7) . ?
P2 C25 1.816(7) . ?
P3 C65 1.810(7) . ?
P3 C71 1.811(6) . ?
P4 C83 1.802(6) . ?
P4 C77 1.811(7) . ?
C1 C2 1.390(10) . ?
C1 C6 1.422(8) . ?
C2 C3 1.376(9) . ?
C2 H2A 0.9300 . ?
C3 C4 1.390(9) . ?
C3 H3A 0.9300 . ?
C4 C5 1.372(10) . ?
C4 H4 0.9300 . ?
C5 C6 1.389(9) . ?
C5 H5 0.9300 . ?
C7 C12 1.376(9) . ?
C7 C8 1.387(9) . ?
C8 C9 1.358(10) . ?
C8 H8 0.9300 . ?
C9 C10 1.392(11) . ?
C9 H9 0.9300 . ?
C10 C11 1.381(11) . ?
C10 H10 0.9300 . ?
C11 C12 1.385(10) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C14 1.415(10) . ?
C13 C18 1.424(9) . ?
C14 C15 1.392(9) . ?
C14 C19 1.507(10) . ?
C15 C16 1.367(10) . ?
C15 H15 0.9300 . ?
C16 C17 1.352(11) . ?
C16 H16 0.9300 . ?
C17 C18 1.393(9) . ?
C17 H17 0.9300 . ?
C18 C22 1.518(10) . ?
C19 C21 1.510(10) . ?
C19 C20 1.546(10) . ?
C19 H19 0.9800 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 C23 1.545(11) . ?
C22 C24 1.554(11) . ?
C22 H22 0.9800 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 C26 1.403(10) . ?
C25 C30 1.403(9) . ?
C26 C27 1.356(9) . ?
C26 H26 0.9300 . ?
C27 C28 1.402(11) . ?
C27 H27 0.9300 . ?
C28 C29 1.331(11) . ?
C28 H28 0.9300 . ?
C29 C30 1.396(10) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C31 C32 1.394(9) . ?
C31 C36 1.398(10) . ?
C32 C33 1.375(10) . ?
C32 H32 0.9300 . ?
C33 C34 1.351(12) . ?
C33 H33 0.9300 . ?
C34 C35 1.388(12) . ?
C34 H34 0.9300 . ?
C35 C36 1.358(11) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
C37 C38 1.405(10) . ?
C37 C42 1.415(10) . ?
C38 C39 1.368(10) . ?
C38 C43 1.530(10) . ?
C39 C40 1.391(11) . ?
C39 H39 0.9300 . ?
C40 C41 1.367(11) . ?
C40 H40 0.9300 . ?
C41 C42 1.382(10) . ?
C41 H41 0.9300 . ?
C42 C46 1.509(10) . ?
C43 C45 1.510(10) . ?
C43 C44 1.521(9) . ?
C43 H43 0.9800 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C46 C47 1.506(10) . ?
C46 C48 1.536(10) . ?
C46 H46 0.9800 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C49 C50 1.470(12) . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C50 C51 1.538(11) . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C51 C52 1.502(11) . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C53 C58 1.407(9) . ?
C53 C54 1.417(9) . ?
C54 C55 1.374(10) . ?
C54 C62 1.496(10) . ?
C55 C56 1.382(11) . ?
C55 H55 0.9300 . ?
C56 C57 1.373(11) . ?
C56 H56 0.9300 . ?
C57 C58 1.410(10) . ?
C57 H57 0.9300 . ?
C58 C59 1.523(10) . ?
C59 C60 1.523(9) . ?
C59 C61 1.526(11) . ?
C59 H59 0.9800 . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
C61 H61A 0.9600 . ?
C61 H61B 0.9600 . ?
C61 H61C 0.9600 . ?
C62 C63 1.522(10) . ?
C62 C64 1.541(11) . ?
C62 H62 0.9800 . ?
C63 H63A 0.9600 . ?
C63 H63B 0.9600 . ?
C63 H63C 0.9600 . ?
C64 H64A 0.9600 . ?
C64 H64B 0.9600 . ?
C64 H64C 0.9600 . ?
C65 C70 1.369(10) . ?
C65 C66 1.421(9) . ?
C66 C67 1.359(10) . ?
C66 H66 0.9300 . ?
C67 C68 1.343(12) . ?
C67 H67 0.9300 . ?
C68 C69 1.373(12) . ?
C68 H68 0.9300 . ?
C69 C70 1.360(11) . ?
C69 H69 0.9300 . ?
C70 H70 0.9300 . ?
C71 C76 1.379(9) . ?
C71 C72 1.387(9) . ?
C72 C73 1.407(10) . ?
C72 H72 0.9300 . ?
C73 C74 1.361(11) . ?
C73 H73 0.9300 . ?
C74 C75 1.370(11) . ?
C74 H74 0.9300 . ?
C75 C76 1.382(9) . ?
C75 H75 0.9300 . ?
C76 H76 0.9300 . ?
C77 C82 1.387(9) . ?
C77 C78 1.397(9) . ?
C78 C79 1.358(10) . ?
C78 H78 0.9300 . ?
C79 C80 1.403(11) . ?
C79 H79 0.9300 . ?
C80 C81 1.379(11) . ?
C80 H80 0.9300 . ?
C81 C82 1.394(10) . ?
C81 H81 0.9300 . ?
C82 H82 0.9300 . ?
C83 C88 1.387(9) . ?
C83 C84 1.394(9) . ?
C84 C85 1.373(9) . ?
C84 H84 0.9300 . ?
C85 C86 1.371(11) . ?
C85 H85 0.9300 . ?
C86 C87 1.388(10) . ?
C86 H86 0.9300 . ?
C87 C88 1.368(9) . ?
C87 H87 0.9300 . ?
C88 H88 0.9300 . ?
C89 C90 1.403(9) . ?
C89 C94 1.408(9) . ?
C90 C91 1.383(9) . ?
C90 C95 1.510(9) . ?
C91 C92 1.378(10) . ?
C91 H91 0.9300 . ?
C92 C93 1.363(10) . ?
C92 H92 0.9300 . ?
C93 C94 1.388(9) . ?
C93 H93 0.9300 . ?
C94 C98 1.528(9) . ?
C95 C97 1.509(10) . ?
C95 C96 1.525(11) . ?
C95 H95 0.9800 . ?
C96 H96A 0.9600 . ?
C96 H96B 0.9600 . ?
C96 H96C 0.9600 . ?
C97 H97A 0.9600 . ?
C97 H97B 0.9600 . ?
C97 H97C 0.9600 . ?
C98 C99 1.517(10) . ?
C98 C100 1.519(9) . ?
C98 H98 0.9800 . ?
C99 H99A 0.9600 . ?
C99 H99B 0.9600 . ?
C99 H99C 0.9600 . ?
C100 H10A 0.9600 . ?
C100 H10B 0.9600 . ?
C100 H10C 0.9600 . ?
C101 C102 1.498(11) . ?
C101 H10D 0.9700 . ?
C101 H10E 0.9700 . ?
C102 C103 1.385(12) . ?
C102 H10F 0.9700 . ?
C102 H10G 0.9700 . ?
C103 C104 1.452(11) . ?
C103 H10H 0.9700 . ?
C103 H10I 0.9700 . ?
C104 H10J 0.9700 . ?
C104 H10K 0.9700 . ?
C105 C110 1.353(13) . ?
C105 C106 1.384(15) . ?
C105 C111 1.510(16) . ?
C106 C107 1.377(15) . ?
C106 H106 0.9300 . ?
C107 C108 1.337(14) . ?
C107 H107 0.9300 . ?
C108 C109 1.377(14) . ?
C108 H108 0.9300 . ?
C109 C110 1.372(14) . ?
C109 H109 0.9300 . ?
C110 H110 0.9300 . ?
C111 H11A 0.9600 . ?
C111 H11B 0.9600 . ?
C111 H11C 0.9600 . ?
C112 C113 1.3900 . ?
C112 C117 1.3900 . ?
C112 C118 1.41(2) . ?
C113 C114 1.3900 . ?
C113 H113 0.9300 . ?
C114 C115 1.3900 . ?
C114 H114 0.9300 . ?
C115 C116 1.3900 . ?
C115 H115 0.9300 . ?
C116 C117 1.3900 . ?
C116 H116 0.9300 . ?
C117 H117 0.9300 . ?
C118 H11D 0.9600 . ?
C118 H11E 0.9600 . ?
C118 H11F 0.9600 . ?
C124 C119 1.3900 . ?
C124 C123 1.3900 . ?
C124 H124 0.9300 . ?
C119 C120 1.3900 . ?
C119 C125 1.411(6) . ?
C120 C121 1.3900 . ?
C120 H120 0.9300 . ?
C121 C122 1.3900 . ?
C121 H121 0.9300 . ?
C122 C123 1.3900 . ?
C122 H122 0.9300 . ?
C123 H123 0.9300 . ?
C125 H12A 0.9600 . ?
C125 H12B 0.9600 . ?
C125 H12C 0.9600 . ?
C126 C127 1.41(2) . ?
C126 H12D 0.9600 . ?
C126 H12E 0.9600 . ?
C126 H12F 0.9600 . ?
C127 C128 1.46(3) . ?
C127 H12G 0.9700 . ?
C127 H12H 0.9700 . ?
C128 C129 1.47(2) . ?
C128 H12I 0.9700 . ?
C128 H12J 0.9700 . ?
C129 C130 1.39(2) . ?
C129 H12K 0.9700 . ?
C129 H12L 0.9700 . ?
C130 C131 1.43(2) . ?
C130 H13A 0.9700 . ?
C130 H13B 0.9700 . ?
C131 H13C 0.9600 . ?
C131 H13D 0.9600 . ?
C131 H13E 0.9600 . ?
 
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
N2 Y1 O1 102.05(17) . . ?
N2 Y1 C1 115.99(19) . . ?
O1 Y1 C1 112.95(19) . . ?
N2 Y1 N1 60.85(17) . . ?
O1 Y1 N1 83.79(15) . . ?
C1 Y1 N1 71.48(19) . . ?
N2 Y1 Y2 112.34(13) . . ?
O1 Y1 Y2 106.08(10) . . ?
C1 Y1 Y2 107.07(15) . . ?
N1 Y1 Y2 169.43(12) . . ?
N2 Y1 H1 100.8(16) . . ?
O1 Y1 H1 71.2(15) . . ?
C1 Y1 H1 140.0(16) . . ?
N1 Y1 H1 145.5(16) . . ?
Y2 Y1 H1 40.2(16) . . ?
N2 Y1 H2 81.5(19) . . ?
O1 Y1 H2 138.7(18) . . ?
C1 Y1 H2 101.4(19) . . ?
N1 Y1 H2 130.1(18) . . ?
Y2 Y1 H2 39.4(18) . . ?
H1 Y1 H2 68(2) . . ?
N2 Y1 H3 145.9(16) . . ?
O1 Y1 H3 102.0(15) . . ?
C1 Y1 H3 75.4(16) . . ?
N1 Y1 H3 145.9(16) . . ?
Y2 Y1 H3 37.0(16) . . ?
H1 Y1 H3 65(2) . . ?
H2 Y1 H3 65(2) . . ?
O2 Y2 N4 105.75(17) . . ?
O2 Y2 N6 98.80(17) . . ?
N4 Y2 N6 118.95(17) . . ?
O2 Y2 N5 105.91(16) . . ?
N4 Y2 N5 59.96(16) . . ?
N6 Y2 N5 59.79(16) . . ?
O2 Y2 Y1 106.32(10) . . ?
N4 Y2 Y1 108.67(11) . . ?
N6 Y2 Y1 116.49(11) . . ?
N5 Y2 Y1 147.71(12) . . ?
O2 Y2 H1 81.3(15) . . ?
N4 Y2 H1 89.0(14) . . ?
N6 Y2 H1 150.3(14) . . ?
N5 Y2 H1 149.0(14) . . ?
Y1 Y2 H1 38.0(14) . . ?
O2 Y2 H2 90.6(19) . . ?
N4 Y2 H2 148.2(19) . . ?
N6 Y2 H2 84.0(19) . . ?
N5 Y2 H2 141.7(19) . . ?
Y1 Y2 H2 39.7(19) . . ?
H1 Y2 H2 66(2) . . ?
O2 Y2 H3 147.4(18) . . ?
N4 Y2 H3 83.6(17) . . ?
N6 Y2 H3 103.7(17) . . ?
N5 Y2 H3 105.7(18) . . ?
Y1 Y2 H3 42.1(17) . . ?
H1 Y2 H3 68(2) . . ?
H2 Y2 H3 69(3) . . ?
P2 N1 P1 134.0(3) . . ?
P2 N1 Y1 94.4(2) . . ?
P1 N1 Y1 117.9(3) . . ?
C37 N2 P2 125.3(4) . . ?
C37 N2 Y1 133.5(4) . . ?
P2 N2 Y1 100.9(3) . . ?
C13 N3 P1 140.4(5) . . ?
C53 N4 P3 123.6(4) . . ?
C53 N4 Y2 135.6(4) . . ?
P3 N4 Y2 100.3(2) . . ?
P3 N5 P4 159.3(4) . . ?
P3 N5 Y2 96.3(2) . . ?
P4 N5 Y2 94.4(2) . . ?
C89 N6 P4 122.6(4) . . ?
C89 N6 Y2 138.4(4) . . ?
P4 N6 Y2 99.0(2) . . ?
C52 O1 C49 105.2(5) . . ?
C52 O1 Y1 127.4(4) . . ?
C49 O1 Y1 127.2(4) . . ?
C101 O2 C104 107.9(5) . . ?
C101 O2 Y2 130.8(4) . . ?
C104 O2 Y2 120.1(4) . . ?
N3 P1 N1 117.8(3) . . ?
N3 P1 C6 113.9(3) . . ?
N1 P1 C6 103.2(3) . . ?
N3 P1 C7 111.6(3) . . ?
N1 P1 C7 103.8(3) . . ?
C6 P1 C7 105.1(3) . . ?
N1 P2 N2 102.4(3) . . ?
N1 P2 C31 112.6(3) . . ?
N2 P2 C31 111.2(3) . . ?
N1 P2 C25 111.2(3) . . ?
N2 P2 C25 113.3(3) . . ?
C31 P2 C25 106.3(3) . . ?
N5 P3 N4 102.7(3) . . ?
N5 P3 C65 114.6(3) . . ?
N4 P3 C65 117.2(3) . . ?
N5 P3 C71 106.5(3) . . ?
N4 P3 C71 113.6(3) . . ?
C65 P3 C71 102.2(3) . . ?
N5 P4 N6 102.9(3) . . ?
N5 P4 C83 112.5(3) . . ?
N6 P4 C83 115.1(3) . . ?
N5 P4 C77 109.1(3) . . ?
N6 P4 C77 114.6(3) . . ?
C83 P4 C77 102.8(3) . . ?
C2 C1 C6 114.1(6) . . ?
C2 C1 Y1 125.0(4) . . ?
C6 C1 Y1 120.0(5) . . ?
C3 C2 C1 123.9(6) . . ?
C3 C2 H2A 118.0 . . ?
C1 C2 H2A 118.0 . . ?
C2 C3 C4 120.2(7) . . ?
C2 C3 H3A 119.9 . . ?
C4 C3 H3A 119.9 . . ?
C5 C4 C3 118.4(7) . . ?
C5 C4 H4 120.8 . . ?
C3 C4 H4 120.8 . . ?
C4 C5 C6 120.7(6) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 H5 119.6 . . ?
C5 C6 C1 122.4(6) . . ?
C5 C6 P1 119.9(5) . . ?
C1 C6 P1 117.5(5) . . ?
C12 C7 C8 117.7(6) . . ?
C12 C7 P1 119.6(5) . . ?
C8 C7 P1 122.5(5) . . ?
C9 C8 C7 121.4(7) . . ?
C9 C8 H8 119.3 . . ?
C7 C8 H8 119.3 . . ?
C8 C9 C10 120.2(8) . . ?
C8 C9 H9 119.9 . . ?
C10 C9 H9 119.9 . . ?
C11 C10 C9 119.7(8) . . ?
C11 C10 H10 120.1 . . ?
C9 C10 H10 120.1 . . ?
C10 C11 C12 118.7(7) . . ?
C10 C11 H11 120.7 . . ?
C12 C11 H11 120.7 . . ?
C7 C12 C11 122.2(7) . . ?
C7 C12 H12 118.9 . . ?
C11 C12 H12 118.9 . . ?
N3 C13 C14 124.4(6) . . ?
N3 C13 C18 117.3(6) . . ?
C14 C13 C18 118.0(6) . . ?
C15 C14 C13 118.1(7) . . ?
C15 C14 C19 118.3(7) . . ?
C13 C14 C19 123.6(6) . . ?
C16 C15 C14 123.6(8) . . ?
C16 C15 H15 118.2 . . ?
C14 C15 H15 118.2 . . ?
C17 C16 C15 118.5(7) . . ?
C17 C16 H16 120.8 . . ?
C15 C16 H16 120.8 . . ?
C16 C17 C18 121.9(7) . . ?
C16 C17 H17 119.0 . . ?
C18 C17 H17 119.0 . . ?
C17 C18 C13 119.9(7) . . ?
C17 C18 C22 119.0(6) . . ?
C13 C18 C22 121.1(6) . . ?
C14 C19 C21 110.0(6) . . ?
C14 C19 C20 112.4(6) . . ?
C21 C19 C20 109.6(7) . . ?
C14 C19 H19 108.2 . . ?
C21 C19 H19 108.2 . . ?
C20 C19 H19 108.2 . . ?
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 . . ?
C18 C22 C23 110.5(6) . . ?
C18 C22 C24 111.6(7) . . ?
C23 C22 C24 110.3(7) . . ?
C18 C22 H22 108.1 . . ?
C23 C22 H22 108.1 . . ?
C24 C22 H22 108.1 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 C30 118.4(6) . . ?
C26 C25 P2 116.9(5) . . ?
C30 C25 P2 124.6(6) . . ?
C27 C26 C25 121.0(7) . . ?
C27 C26 H26 119.5 . . ?
C25 C26 H26 119.5 . . ?
C26 C27 C28 120.1(8) . . ?
C26 C27 H27 119.9 . . ?
C28 C27 H27 119.9 . . ?
C29 C28 C27 119.4(8) . . ?
C29 C28 H28 120.3 . . ?
C27 C28 H28 120.3 . . ?
C28 C29 C30 122.6(7) . . ?
C28 C29 H29 118.7 . . ?
C30 C29 H29 118.7 . . ?
C29 C30 C25 118.4(8) . . ?
C29 C30 H30 120.8 . . ?
C25 C30 H30 120.8 . . ?
C32 C31 C36 118.4(7) . . ?
C32 C31 P2 120.1(6) . . ?
C36 C31 P2 121.5(6) . . ?
C33 C32 C31 121.1(8) . . ?
C33 C32 H32 119.5 . . ?
C31 C32 H32 119.5 . . ?
C34 C33 C32 119.1(8) . . ?
C34 C33 H33 120.4 . . ?
C32 C33 H33 120.4 . . ?
C33 C34 C35 121.3(8) . . ?
C33 C34 H34 119.3 . . ?
C35 C34 H34 119.3 . . ?
C36 C35 C34 120.0(8) . . ?
C36 C35 H35 120.0 . . ?
C34 C35 H35 120.0 . . ?
C35 C36 C31 120.1(8) . . ?
C35 C36 H36 120.0 . . ?
C31 C36 H36 120.0 . . ?
C38 C37 C42 119.5(7) . . ?
C38 C37 N2 119.6(6) . . ?
C42 C37 N2 120.8(6) . . ?
C39 C38 C37 119.7(7) . . ?
C39 C38 C43 117.4(7) . . ?
C37 C38 C43 122.8(6) . . ?
C38 C39 C40 121.3(8) . . ?
C38 C39 H39 119.3 . . ?
C40 C39 H39 119.3 . . ?
C41 C40 C39 118.6(8) . . ?
C41 C40 H40 120.7 . . ?
C39 C40 H40 120.7 . . ?
C40 C41 C42 122.7(8) . . ?
C40 C41 H41 118.6 . . ?
C42 C41 H41 118.6 . . ?
C41 C42 C37 118.1(7) . . ?
C41 C42 C46 118.3(7) . . ?
C37 C42 C46 123.6(7) . . ?
C45 C43 C44 109.7(6) . . ?
C45 C43 C38 112.6(7) . . ?
C44 C43 C38 109.8(6) . . ?
C45 C43 H43 108.2 . . ?
C44 C43 H43 108.2 . . ?
C38 C43 H43 108.2 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C47 C46 C42 112.2(7) . . ?
C47 C46 C48 110.4(7) . . ?
C42 C46 C48 111.3(6) . . ?
C47 C46 H46 107.6 . . ?
C42 C46 H46 107.6 . . ?
C48 C46 H46 107.6 . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C46 C48 H48A 109.5 . . ?
C46 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C46 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
O1 C49 C50 107.9(6) . . ?
O1 C49 H49A 110.1 . . ?
C50 C49 H49A 110.1 . . ?
O1 C49 H49B 110.1 . . ?
C50 C49 H49B 110.1 . . ?
H49A C49 H49B 108.4 . . ?
C49 C50 C51 105.4(7) . . ?
C49 C50 H50A 110.7 . . ?
C51 C50 H50A 110.7 . . ?
C49 C50 H50B 110.7 . . ?
C51 C50 H50B 110.7 . . ?
H50A C50 H50B 108.8 . . ?
C52 C51 C50 103.4(7) . . ?
C52 C51 H51A 111.1 . . ?
C50 C51 H51A 111.1 . . ?
C52 C51 H51B 111.1 . . ?
C50 C51 H51B 111.1 . . ?
H51A C51 H51B 109.1 . . ?
O1 C52 C51 106.1(6) . . ?
O1 C52 H52A 110.5 . . ?
C51 C52 H52A 110.5 . . ?
O1 C52 H52B 110.5 . . ?
C51 C52 H52B 110.5 . . ?
H52A C52 H52B 108.7 . . ?
C58 C53 C54 120.3(6) . . ?
C58 C53 N4 119.6(6) . . ?
C54 C53 N4 120.1(6) . . ?
C55 C54 C53 119.0(7) . . ?
C55 C54 C62 119.4(7) . . ?
C53 C54 C62 121.5(6) . . ?
C54 C55 C56 121.6(8) . . ?
C54 C55 H55 119.2 . . ?
C56 C55 H55 119.2 . . ?
C57 C56 C55 119.6(7) . . ?
C57 C56 H56 120.2 . . ?
C55 C56 H56 120.2 . . ?
C56 C57 C58 121.5(7) . . ?
C56 C57 H57 119.2 . . ?
C58 C57 H57 119.2 . . ?
C53 C58 C57 117.8(7) . . ?
C53 C58 C59 123.1(6) . . ?
C57 C58 C59 119.1(7) . . ?
C58 C59 C60 110.1(6) . . ?
C58 C59 C61 114.2(6) . . ?
C60 C59 C61 108.6(6) . . ?
C58 C59 H59 107.9 . . ?
C60 C59 H59 107.9 . . ?
C61 C59 H59 107.9 . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C59 C61 H61A 109.5 . . ?
C59 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C59 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C54 C62 C63 115.0(7) . . ?
C54 C62 C64 110.1(6) . . ?
C63 C62 C64 109.0(7) . . ?
C54 C62 H62 107.5 . . ?
C63 C62 H62 107.5 . . ?
C64 C62 H62 107.5 . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C62 C64 H64A 109.5 . . ?
C62 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C62 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C70 C65 C66 117.9(7) . . ?
C70 C65 P3 120.9(6) . . ?
C66 C65 P3 120.8(6) . . ?
C67 C66 C65 119.5(7) . . ?
C67 C66 H66 120.2 . . ?
C65 C66 H66 120.2 . . ?
C68 C67 C66 120.4(8) . . ?
C68 C67 H67 119.8 . . ?
C66 C67 H67 119.8 . . ?
C67 C68 C69 121.7(8) . . ?
C67 C68 H68 119.1 . . ?
C69 C68 H68 119.1 . . ?
C70 C69 C68 118.6(9) . . ?
C70 C69 H69 120.7 . . ?
C68 C69 H69 120.7 . . ?
C69 C70 C65 121.8(8) . . ?
C69 C70 H70 119.1 . . ?
C65 C70 H70 119.1 . . ?
C76 C71 C72 117.9(6) . . ?
C76 C71 P3 118.3(5) . . ?
C72 C71 P3 123.5(5) . . ?
C71 C72 C73 120.4(7) . . ?
C71 C72 H72 119.8 . . ?
C73 C72 H72 119.8 . . ?
C74 C73 C72 120.1(7) . . ?
C74 C73 H73 119.9 . . ?
C72 C73 H73 119.9 . . ?
C73 C74 C75 119.9(7) . . ?
C73 C74 H74 120.1 . . ?
C75 C74 H74 120.1 . . ?
C74 C75 C76 120.2(7) . . ?
C74 C75 H75 119.9 . . ?
C76 C75 H75 119.9 . . ?
C71 C76 C75 121.4(7) . . ?
C71 C76 H76 119.3 . . ?
C75 C76 H76 119.3 . . ?
C82 C77 C78 118.4(7) . . ?
C82 C77 P4 124.0(5) . . ?
C78 C77 P4 117.5(5) . . ?
C79 C78 C77 122.2(7) . . ?
C79 C78 H78 118.9 . . ?
C77 C78 H78 118.9 . . ?
C78 C79 C80 119.0(7) . . ?
C78 C79 H79 120.5 . . ?
C80 C79 H79 120.5 . . ?
C81 C80 C79 120.1(7) . . ?
C81 C80 H80 120.0 . . ?
C79 C80 H80 120.0 . . ?
C80 C81 C82 120.1(7) . . ?
C80 C81 H81 119.9 . . ?
C82 C81 H81 119.9 . . ?
C77 C82 C81 120.2(7) . . ?
C77 C82 H82 119.9 . . ?
C81 C82 H82 119.9 . . ?
C88 C83 C84 119.0(6) . . ?
C88 C83 P4 120.8(5) . . ?
C84 C83 P4 120.0(5) . . ?
C85 C84 C83 120.2(7) . . ?
C85 C84 H84 119.9 . . ?
C83 C84 H84 119.9 . . ?
C86 C85 C84 120.1(7) . . ?
C86 C85 H85 120.0 . . ?
C84 C85 H85 120.0 . . ?
C85 C86 C87 120.4(7) . . ?
C85 C86 H86 119.8 . . ?
C87 C86 H86 119.8 . . ?
C88 C87 C86 119.6(7) . . ?
C88 C87 H87 120.2 . . ?
C86 C87 H87 120.2 . . ?
C87 C88 C83 120.6(7) . . ?
C87 C88 H88 119.7 . . ?
C83 C88 H88 119.7 . . ?
C90 C89 C94 119.4(6) . . ?
C90 C89 N6 120.5(6) . . ?
C94 C89 N6 120.1(6) . . ?
C91 C90 C89 119.3(6) . . ?
C91 C90 C95 117.7(6) . . ?
C89 C90 C95 122.9(6) . . ?
C92 C91 C90 121.2(7) . . ?
C92 C91 H91 119.4 . . ?
C90 C91 H91 119.4 . . ?
C93 C92 C91 119.3(7) . . ?
C93 C92 H92 120.4 . . ?
C91 C92 H92 120.4 . . ?
C92 C93 C94 122.0(7) . . ?
C92 C93 H93 119.0 . . ?
C94 C93 H93 119.0 . . ?
C93 C94 C89 118.6(6) . . ?
C93 C94 C98 118.5(6) . . ?
C89 C94 C98 122.9(6) . . ?
C97 C95 C90 114.9(7) . . ?
C97 C95 C96 108.6(6) . . ?
C90 C95 C96 110.3(6) . . ?
C97 C95 H95 107.6 . . ?
C90 C95 H95 107.6 . . ?
C96 C95 H95 107.6 . . ?
C95 C96 H96A 109.5 . . ?
C95 C96 H96B 109.5 . . ?
H96A C96 H96B 109.5 . . ?
C95 C96 H96C 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
C95 C97 H97A 109.5 . . ?
C95 C97 H97B 109.5 . . ?
H97A C97 H97B 109.5 . . ?
C95 C97 H97C 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
C99 C98 C100 109.6(6) . . ?
C99 C98 C94 113.5(6) . . ?
C100 C98 C94 110.3(6) . . ?
C99 C98 H98 107.8 . . ?
C100 C98 H98 107.8 . . ?
C94 C98 H98 107.8 . . ?
C98 C99 H99A 109.5 . . ?
C98 C99 H99B 109.5 . . ?
H99A C99 H99B 109.5 . . ?
C98 C99 H99C 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?
C98 C100 H10A 109.5 . . ?
C98 C100 H10B 109.5 . . ?
H10A C100 H10B 109.5 . . ?
C98 C100 H10C 109.5 . . ?
H10A C100 H10C 109.5 . . ?
H10B C100 H10C 109.5 . . ?
O2 C101 C102 106.7(6) . . ?
O2 C101 H10D 110.4 . . ?
C102 C101 H10D 110.4 . . ?
O2 C101 H10E 110.4 . . ?
C102 C101 H10E 110.4 . . ?
H10D C101 H10E 108.6 . . ?
C103 C102 C101 107.5(8) . . ?
C103 C102 H10F 110.2 . . ?
C101 C102 H10F 110.2 . . ?
C103 C102 H10G 110.2 . . ?
C101 C102 H10G 110.2 . . ?
H10F C102 H10G 108.5 . . ?
C102 C103 C104 112.0(8) . . ?
C102 C103 H10H 109.2 . . ?
C104 C103 H10H 109.2 . . ?
C102 C103 H10I 109.2 . . ?
C104 C103 H10I 109.2 . . ?
H10H C103 H10I 107.9 . . ?
C103 C104 O2 105.6(6) . . ?
C103 C104 H10J 110.6 . . ?
O2 C104 H10J 110.6 . . ?
C103 C104 H10K 110.6 . . ?
O2 C104 H10K 110.6 . . ?
H10J C104 H10K 108.7 . . ?
C110 C105 C106 118.0(11) . . ?
C110 C105 C111 121.6(12) . . ?
C106 C105 C111 120.3(11) . . ?
C107 C106 C105 121.5(11) . . ?
C107 C106 H106 119.2 . . ?
C105 C106 H106 119.2 . . ?
C108 C107 C106 120.7(12) . . ?
C108 C107 H107 119.7 . . ?
C106 C107 H107 119.7 . . ?
C107 C108 C109 117.5(12) . . ?
C107 C108 H108 121.2 . . ?
C109 C108 H108 121.2 . . ?
C110 C109 C108 122.9(11) . . ?
C110 C109 H109 118.6 . . ?
C108 C109 H109 118.6 . . ?
C105 C110 C109 119.4(11) . . ?
C105 C110 H110 120.3 . . ?
C109 C110 H110 120.3 . . ?
C105 C111 H11A 109.5 . . ?
C105 C111 H11B 109.5 . . ?
H11A C111 H11B 109.5 . . ?
C105 C111 H11C 109.5 . . ?
H11A C111 H11C 109.5 . . ?
H11B C111 H11C 109.5 . . ?
C113 C112 C117 120.0 . . ?
C113 C112 C118 126.7(12) . . ?
C117 C112 C118 113.2(12) . . ?
C114 C113 C112 120.0 . . ?
C114 C113 H113 120.0 . . ?
C112 C113 H113 120.0 . . ?
C113 C114 C115 120.0 . . ?
C113 C114 H114 120.0 . . ?
C115 C114 H114 120.0 . . ?
C116 C115 C114 120.0 . . ?
C116 C115 H115 120.0 . . ?
C114 C115 H115 120.0 . . ?
C115 C116 C117 120.0 . . ?
C115 C116 H116 120.0 . . ?
C117 C116 H116 120.0 . . ?
C116 C117 C112 120.0 . . ?
C116 C117 H117 120.0 . . ?
C112 C117 H117 120.0 . . ?
C112 C118 H11D 109.5 . . ?
C112 C118 H11E 109.5 . . ?
H11D C118 H11E 109.5 . . ?
C112 C118 H11F 109.5 . . ?
H11D C118 H11F 109.5 . . ?
H11E C118 H11F 109.5 . . ?
C119 C124 C123 120.0 . . ?
C119 C124 H124 120.0 . . ?
C123 C124 H124 120.0 . . ?
C120 C119 C124 120.0 . . ?
C120 C119 C125 120.2(6) . . ?
C124 C119 C125 119.0(6) . . ?
C119 C120 C121 120.0 . . ?
C119 C120 H120 120.0 . . ?
C121 C120 H120 120.0 . . ?
C122 C121 C120 120.0 . . ?
C122 C121 H121 120.0 . . ?
C120 C121 H121 120.0 . . ?
C123 C122 C121 120.0 . . ?
C123 C122 H122 120.0 . . ?
C121 C122 H122 120.0 . . ?
C122 C123 C124 120.0 . . ?
C122 C123 H123 120.0 . . ?
C124 C123 H123 120.0 . . ?
C119 C125 H12A 120.4 . . ?
C119 C125 H12B 103.7 . . ?
H12A C125 H12B 109.5 . . ?
C119 C125 H12C 103.8 . . ?
H12A C125 H12C 109.5 . . ?
H12B C125 H12C 109.5 . . ?
C127 C126 H12D 109.5 . . ?
C127 C126 H12E 109.5 . . ?
H12D C126 H12E 109.5 . . ?
C127 C126 H12F 109.5 . . ?
H12D C126 H12F 109.5 . . ?
H12E C126 H12F 109.5 . . ?
C126 C127 C128 117(2) . . ?
C126 C127 H12G 108.1 . . ?
C128 C127 H12G 108.1 . . ?
C126 C127 H12H 108.1 . . ?
C128 C127 H12H 108.1 . . ?
H12G C127 H12H 107.3 . . ?
C127 C128 C129 123.2(18) . . ?
C127 C128 H12I 106.5 . . ?
C129 C128 H12I 106.5 . . ?
C127 C128 H12J 106.5 . . ?
C129 C128 H12J 106.5 . . ?
H12I C128 H12J 106.5 . . ?
C130 C129 C128 126.2(16) . . ?
C130 C129 H12K 105.8 . . ?
C128 C129 H12K 105.8 . . ?
C130 C129 H12L 105.8 . . ?
C128 C129 H12L 105.8 . . ?
H12K C129 H12L 106.2 . . ?
C129 C130 C131 124.9(16) . . ?
C129 C130 H13A 106.1 . . ?
C131 C130 H13A 106.1 . . ?
C129 C130 H13B 106.1 . . ?
C131 C130 H13B 106.1 . . ?
H13A C130 H13B 106.3 . . ?
C130 C131 H13C 109.5 . . ?
C130 C131 H13D 109.5 . . ?
H13C C131 H13D 109.5 . . ?
C130 C131 H13E 109.5 . . ?
H13C C131 H13E 109.5 . . ?
H13D C131 H13E 109.5 . . ?
 
_refine_diff_density_max    1.489
_refine_diff_density_min   -0.609
_refine_diff_density_rms    0.121

_shelxl_version_number 2013-2









  
