 
data_N-inserted_a
 
_audit_creation_method            SHELXL-2014
_chemical_name_systematic
;
 ?
;
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          
 'C48 H59 N3 O4' 
_chemical_formula_sum
 'C48 H59 N3 O4' 
_chemical_formula_weight          741.98

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'
 
_space_group_crystal_system       triclinic
_space_group_IT_number            2
_space_group_name_H-M_alt         'P -1'
_space_group_name_Hall            '-P 1'
 
_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'
 
_cell_length_a                    10.1520(5)
_cell_length_b                    12.9685(6)
_cell_length_c                    16.3976(9)
_cell_angle_alpha                 93.788(4)
_cell_angle_beta                  103.567(4)
_cell_angle_gamma                 103.248(4)
_cell_volume                      2026.31(18)
_cell_formula_units_Z             2
_cell_measurement_temperature     93(2)
_cell_measurement_reflns_used   5731
_cell_measurement_theta_min     2.1260
_cell_measurement_theta_max     30.7980
 
_exptl_crystal_description        prism 
_exptl_crystal_colour             red 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_method     ?              
_exptl_crystal_density_diffrn     1.216          
_exptl_crystal_F_000              800
_exptl_transmission_factor_min    ?                                             
_exptl_transmission_factor_max    ?                                             
_exptl_crystal_size_max           0.410
_exptl_crystal_size_mid           0.080
_exptl_crystal_size_min           0.060
_exptl_absorpt_coefficient_mu     0.077
_shelx_estimated_absorpt_T_min    ? 
_shelx_estimated_absorpt_T_max    ? 
_exptl_absorpt_correction_T_min                   0.65109
_exptl_absorpt_correction_T_max                   1.00000
_exptl_absorpt_correction_type            multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
 
_exptl_special_details
;
 ?
;
 
_diffrn_ambient_temperature       93(2)
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            MoK\a
_diffrn_source                    ?                       
_diffrn_measurement_device_type 'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method 'ω scans' 
_diffrn_detector_area_resol_mean  ? 
_diffrn_reflns_number             13709
_diffrn_reflns_av_unetI/netI      0.0494
_diffrn_reflns_av_R_equivalents   0.0380
_diffrn_reflns_limit_h_min        -12
_diffrn_reflns_limit_h_max        12
_diffrn_reflns_limit_k_min        -15
_diffrn_reflns_limit_k_max        12
_diffrn_reflns_limit_l_min        -19
_diffrn_reflns_limit_l_max        18
_diffrn_reflns_theta_min          2.133
_diffrn_reflns_theta_max          24.999
_diffrn_reflns_theta_full         25.242
_diffrn_measured_fraction_theta_max   0.987
_diffrn_measured_fraction_theta_full  0.960
_diffrn_reflns_Laue_measured_fraction_max    0.987
_diffrn_reflns_Laue_measured_fraction_full   0.960
_diffrn_reflns_point_group_measured_fraction_max   0.987
_diffrn_reflns_point_group_measured_fraction_full  0.960
_reflns_number_total              7041
_reflns_number_gt                 5182
_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-2014 (Sheldrick, 2014)'
_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)+(0.1550P)²+0.9744P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary      ?
_atom_sites_solution_secondary    ?
_atom_sites_solution_hydrogens    geom
_refine_ls_hydrogen_treatment     constr
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        .
_refine_ls_number_reflns          7041
_refine_ls_number_parameters      500
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.1020
_refine_ls_R_factor_gt            0.0822
_refine_ls_wR_factor_ref          0.2635
_refine_ls_wR_factor_gt           0.2366
_refine_ls_goodness_of_fit_ref    1.035
_refine_ls_restrained_S_all       1.035
_refine_ls_shift/su_max           0.000
_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
O1 O -0.2124(2) -0.06677(16) 0.26860(13) 0.0446(5) Uani 1 1 d . . . . .
C1 C -0.0987(3) -0.0641(2) 0.31558(19) 0.0376(7) Uani 1 1 d . . . . .
C2 C -0.0163(3) 0.0301(2) 0.37892(18) 0.0361(7) Uani 1 1 d . . . . .
C3 C -0.0712(3) 0.1171(2) 0.38343(19) 0.0382(7) Uani 1 1 d . . . . .
H1 H -0.1591 0.1167 0.3469 0.046 Uiso 1 1 calc R U . . .
C4 C 0.0037(3) 0.2063(2) 0.44232(19) 0.0384(7) Uani 1 1 d . . . . .
H2 H -0.0349 0.2664 0.4433 0.046 Uiso 1 1 calc R U . . .
C5 C 0.1313(3) 0.2125(2) 0.49958(18) 0.0345(6) Uani 1 1 d . . . . .
C6 C 0.1972(3) 0.3186(2) 0.55251(18) 0.0350(6) Uani 1 1 d . . . . .
C7 C 0.1126(3) 0.3852(2) 0.56474(18) 0.0375(7) Uani 1 1 d . . . . .
H3 H 0.0155 0.3548 0.5573 0.045 Uiso 1 1 calc R U . . .
C8 C 0.1651(3) 0.4962(2) 0.58779(18) 0.0374(7) Uani 1 1 d . . . . .
H4 H 0.1042 0.5392 0.5964 0.045 Uiso 1 1 calc R U . . .
C9 C 0.3055(3) 0.5422(2) 0.59776(17) 0.0340(6) Uani 1 1 d . . . . .
C10 C 0.3584(3) 0.6604(2) 0.61589(19) 0.0390(7) Uani 1 1 d . . . . .
O2 O 0.2817(2) 0.71881(16) 0.62009(16) 0.0523(6) Uani 1 1 d . . . . .
N1 N 0.5024(3) 0.70203(17) 0.62785(15) 0.0382(6) Uani 1 1 d . . . . .
C11 C 0.5982(3) 0.6406(2) 0.62378(18) 0.0375(7) Uani 1 1 d . . . . .
O3 O 0.7220(2) 0.68375(16) 0.63279(15) 0.0487(6) Uani 1 1 d . . . . .
C12 C 0.5438(3) 0.5238(2) 0.60837(17) 0.0334(6) Uani 1 1 d . . . . .
C13 C 0.6347(3) 0.4602(2) 0.60905(18) 0.0367(7) Uani 1 1 d . . . . .
H5 H 0.7304 0.4915 0.6125 0.044 Uiso 1 1 calc R U . . .
C14 C 0.5873(3) 0.3494(2) 0.60468(18) 0.0362(6) Uani 1 1 d . . . . .
H6 H 0.6520 0.3063 0.6090 0.043 Uiso 1 1 calc R U . . .
C15 C 0.4463(3) 0.3023(2) 0.59412(17) 0.0343(6) Uani 1 1 d . . . . .
C16 C 0.3457(3) 0.3634(2) 0.57848(17) 0.0328(6) Uani 1 1 d . . . . .
C17 C 0.3975(3) 0.4770(2) 0.59398(17) 0.0328(6) Uani 1 1 d . . . . .
N2 N 0.4054(2) 0.19532(18) 0.61314(15) 0.0367(6) Uani 1 1 d . . . . .
C18 C 0.3211(3) 0.1131(2) 0.54988(18) 0.0341(6) Uani 1 1 d . . . . .
C19 C 0.3656(3) 0.0200(2) 0.54258(19) 0.0374(7) Uani 1 1 d . . . . .
H7 H 0.4499 0.0148 0.5803 0.045 Uiso 1 1 calc R U . . .
C20 C 0.2893(3) -0.0662(2) 0.48119(19) 0.0378(7) Uani 1 1 d . . . . .
H8 H 0.3227 -0.1286 0.4772 0.045 Uiso 1 1 calc R U . . .
C21 C 0.1666(3) -0.0613(2) 0.42668(18) 0.0349(6) Uani 1 1 d . . . . .
C22 C 0.0903(3) -0.1542(2) 0.36181(19) 0.0372(7) Uani 1 1 d . . . . .
O4 O 0.1376(2) -0.23187(16) 0.35255(14) 0.0447(5) Uani 1 1 d . . . . .
N3 N -0.0385(2) -0.15055(18) 0.31090(15) 0.0371(6) Uani 1 1 d . . . . .
C23 C 0.1138(3) 0.0305(2) 0.43323(18) 0.0337(6) Uani 1 1 d . . . . .
C24 C 0.1918(3) 0.1219(2) 0.49564(18) 0.0338(6) Uani 1 1 d . . . . .
C25 C 0.5010(3) 0.1659(2) 0.68624(19) 0.0407(7) Uani 1 1 d . . . . .
H26 H 0.5886 0.1620 0.6708 0.049 Uiso 1 1 calc R U . . .
H27 H 0.4566 0.0940 0.6977 0.049 Uiso 1 1 calc R U . . .
C26 C 0.5378(3) 0.2437(2) 0.76665(19) 0.0428(7) Uani 1 1 d . . . . .
H28 H 0.4512 0.2580 0.7773 0.051 Uiso 1 1 calc R U . . .
H29 H 0.5988 0.3122 0.7597 0.051 Uiso 1 1 calc R U . . .
C27 C 0.6129(3) 0.1972(3) 0.8415(2) 0.0495(8) Uani 1 1 d . . . . .
H30 H 0.5481 0.1313 0.8498 0.059 Uiso 1 1 calc R U . . .
H31 H 0.6937 0.1766 0.8273 0.059 Uiso 1 1 calc R U . . .
C28 C 0.6653(4) 0.2712(3) 0.9244(2) 0.0516(8) Uani 1 1 d . . . . .
H32 H 0.7206 0.2362 0.9668 0.062 Uiso 1 1 calc R U . . .
H33 H 0.7295 0.3371 0.9158 0.062 Uiso 1 1 calc R U . . .
C29 C 0.5539(3) 0.3024(3) 0.9605(2) 0.0485(8) Uani 1 1 d . . . . .
H34 H 0.4819 0.2369 0.9616 0.058 Uiso 1 1 calc R U . . .
H35 H 0.5079 0.3471 0.9224 0.058 Uiso 1 1 calc R U . . .
C30 C 0.6095(3) 0.3637(3) 1.0498(2) 0.0519(8) Uani 1 1 d . . . . .
H36 H 0.6554 0.3187 1.0877 0.062 Uiso 1 1 calc R U . . .
H37 H 0.6821 0.4287 1.0485 0.062 Uiso 1 1 calc R U . . .
C31 C 0.5021(4) 0.3962(3) 1.0872(2) 0.0532(9) Uani 1 1 d . . . . .
H38 H 0.4277 0.3316 1.0869 0.064 Uiso 1 1 calc R U . . .
H39 H 0.4585 0.4436 1.0507 0.064 Uiso 1 1 calc R U . . .
C32 C 0.5589(4) 0.4537(3) 1.1772(2) 0.0636(10) Uani 1 1 d . . . . .
H40 H 0.6016 0.4073 1.2141 0.095 Uiso 1 1 calc R U . . .
H41 H 0.4821 0.4709 1.1975 0.095 Uiso 1 1 calc R U . . .
H42 H 0.6295 0.5197 1.1779 0.095 Uiso 1 1 calc R U . . .
C33 C 0.5539(4) 0.8190(2) 0.6410(2) 0.0555(9) Uani 1 1 d . . . . .
H9 H 0.4798 0.8495 0.6087 0.067 Uiso 1 1 calc R U . . .
H10 H 0.6356 0.8385 0.6167 0.067 Uiso 1 1 calc R U . . .
C34 C 0.5962(5) 0.8705(3) 0.7306(3) 0.0740(12) Uani 1 1 d . . . . .
H11 H 0.5170 0.8475 0.7563 0.089 Uiso 1 1 calc R U . . .
H12 H 0.6145 0.9489 0.7308 0.089 Uiso 1 1 calc R U . . .
C35 C 0.7231(5) 0.8453(3) 0.7843(3) 0.0795(13) Uani 1 1 d . . . . .
H13 H 0.7902 0.8421 0.7497 0.095 Uiso 1 1 calc R U . . .
H14 H 0.6949 0.7737 0.8019 0.095 Uiso 1 1 calc R U . . .
C36 C 0.7985(5) 0.9260(4) 0.8642(3) 0.0804(13) Uani 1 1 d . . . . .
H15 H 0.8841 0.9057 0.8932 0.096 Uiso 1 1 calc R U . . .
H16 H 0.8280 0.9975 0.8466 0.096 Uiso 1 1 calc R U . . .
C37 C 0.7103(4) 0.9339(3) 0.9272(3) 0.0701(11) Uani 1 1 d . . . . .
H17 H 0.6802 0.8626 0.9448 0.084 Uiso 1 1 calc R U . . .
H18 H 0.6251 0.9552 0.8986 0.084 Uiso 1 1 calc R U . . .
C38 C 0.7885(5) 1.0140(3) 1.0060(3) 0.0777(12) Uani 1 1 d . . . . .
H19 H 0.8695 0.9891 1.0363 0.093 Uiso 1 1 calc R U . . .
H20 H 0.8260 1.0833 0.9874 0.093 Uiso 1 1 calc R U . . .
C39 C 0.7055(5) 1.0329(4) 1.0676(3) 0.0833(13) Uani 1 1 d . . . . .
H21 H 0.6734 0.9648 1.0895 0.100 Uiso 1 1 calc R U . . .
H22 H 0.6212 1.0537 1.0368 0.100 Uiso 1 1 calc R U . . .
C40 C 0.7847(6) 1.1189(4) 1.1430(3) 0.0970(17) Uani 1 1 d . . . . .
H23 H 0.8714 1.1016 1.1722 0.145 Uiso 1 1 calc R U . . .
H24 H 0.7258 1.1214 1.1823 0.145 Uiso 1 1 calc R U . . .
H25 H 0.8074 1.1885 1.1227 0.145 Uiso 1 1 calc R U . . .
C41 C -0.1128(3) -0.2410(2) 0.24389(19) 0.0423(7) Uani 1 1 d . . . . .
H43 H -0.2149 -0.2480 0.2320 0.051 Uiso 1 1 calc R U . . .
H44 H -0.0944 -0.3079 0.2640 0.051 Uiso 1 1 calc R U . . .
C42 C -0.0665(4) -0.2255(3) 0.1634(2) 0.0501(8) Uani 1 1 d . . . . .
H45 H 0.0363 -0.2146 0.1765 0.060 Uiso 1 1 calc R U . . .
H46 H -0.0887 -0.1599 0.1426 0.060 Uiso 1 1 calc R U . . .
C43 C -0.0179(4) -0.4791(3) -0.2562(2) 0.0610(10) Uani 1 1 d . . . . .
H47 H -0.0312 -0.4170 -0.2850 0.092 Uiso 1 1 calc R U . . .
H48 H -0.0515 -0.5436 -0.2976 0.092 Uiso 1 1 calc R U . . .
H49 H 0.0818 -0.4694 -0.2293 0.092 Uiso 1 1 calc R U . . .
C44 C -0.0993(4) -0.4906(3) -0.1898(2) 0.0585(9) Uani 1 1 d . . . . .
H50 H -0.0881 -0.5550 -0.1625 0.070 Uiso 1 1 calc R U . . .
H51 H -0.2000 -0.5012 -0.2176 0.070 Uiso 1 1 calc R U . . .
C45 C -0.1355(3) -0.3194(3) 0.0932(2) 0.0522(8) Uani 1 1 d . . . . .
H52 H -0.1212 -0.3861 0.1157 0.063 Uiso 1 1 calc R U . . .
H53 H -0.2376 -0.3258 0.0760 0.063 Uiso 1 1 calc R U . . .
C46 C -0.0526(4) -0.3939(3) -0.1219(2) 0.0576(9) Uani 1 1 d . . . . .
H54 H 0.0496 -0.3805 -0.0972 0.069 Uiso 1 1 calc R U . . .
H55 H -0.0694 -0.3306 -0.1492 0.069 Uiso 1 1 calc R U . . .
C47 C -0.0779(4) -0.3073(3) 0.0163(2) 0.0548(9) Uani 1 1 d . . . . .
H56 H 0.0256 -0.2888 0.0354 0.066 Uiso 1 1 calc R U . . .
H57 H -0.1050 -0.2465 -0.0106 0.066 Uiso 1 1 calc R U . . .
C48 C -0.1255(4) -0.4048(3) -0.0505(2) 0.0591(9) Uani 1 1 d . . . . .
H58 H -0.1082 -0.4677 -0.0227 0.071 Uiso 1 1 calc R U . . .
H59 H -0.2277 -0.4184 -0.0750 0.071 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
O1 C1 1.220(3) . ?
C1 N3 1.401(4) . ?
C1 C2 1.492(4) . ?
C2 C3 1.373(4) . ?
C2 C23 1.408(4) . ?
C3 C4 1.397(4) . ?
C3 H1 0.9500 . ?
C4 C5 1.392(4) . ?
C4 H2 0.9500 . ?
C5 C24 1.450(4) . ?
C5 C6 1.498(4) . ?
C6 C7 1.386(4) . ?
C6 C16 1.434(4) . ?
C7 C8 1.407(4) . ?
C7 H3 0.9500 . ?
C8 C9 1.379(4) . ?
C8 H4 0.9500 . ?
C9 C17 1.404(4) . ?
C9 C10 1.489(4) . ?
C10 O2 1.213(3) . ?
C10 N1 1.399(4) . ?
N1 C11 1.400(4) . ?
N1 C33 1.470(4) . ?
C11 O3 1.223(3) . ?
C11 C12 1.471(4) . ?
C12 C13 1.371(4) . ?
C12 C17 1.425(4) . ?
C13 C14 1.397(4) . ?
C13 H5 0.9500 . ?
C14 C15 1.386(4) . ?
C14 H6 0.9500 . ?
C15 C16 1.418(4) . ?
C15 N2 1.431(4) . ?
C16 C17 1.431(4) . ?
N2 C18 1.402(3) . ?
N2 C25 1.486(4) . ?
C18 C19 1.391(4) . ?
C18 C24 1.435(4) . ?
C19 C20 1.397(4) . ?
C19 H7 0.9500 . ?
C20 C21 1.370(4) . ?
C20 H8 0.9500 . ?
C21 C23 1.420(4) . ?
C21 C22 1.483(4) . ?
C22 O4 1.227(3) . ?
C22 N3 1.389(4) . ?
N3 C41 1.479(3) . ?
C23 C24 1.452(4) . ?
C25 C26 1.522(4) . ?
C25 H26 0.9900 . ?
C25 H27 0.9900 . ?
C26 C27 1.524(4) . ?
C26 H28 0.9900 . ?
C26 H29 0.9900 . ?
C27 C28 1.518(5) . ?
C27 H30 0.9900 . ?
C27 H31 0.9900 . ?
C28 C29 1.512(5) . ?
C28 H32 0.9900 . ?
C28 H33 0.9900 . ?
C29 C30 1.532(5) . ?
C29 H34 0.9900 . ?
C29 H35 0.9900 . ?
C30 C31 1.494(5) . ?
C30 H36 0.9900 . ?
C30 H37 0.9900 . ?
C31 C32 1.525(5) . ?
C31 H38 0.9900 . ?
C31 H39 0.9900 . ?
C32 H40 0.9800 . ?
C32 H41 0.9800 . ?
C32 H42 0.9800 . ?
C33 C34 1.494(6) . ?
C33 H9 0.9900 . ?
C33 H10 0.9900 . ?
C34 C35 1.497(6) . ?
C34 H11 0.9900 . ?
C34 H12 0.9900 . ?
C35 C36 1.541(6) . ?
C35 H13 0.9900 . ?
C35 H14 0.9900 . ?
C36 C37 1.530(6) . ?
C36 H15 0.9900 . ?
C36 H16 0.9900 . ?
C37 C38 1.531(6) . ?
C37 H17 0.9900 . ?
C37 H18 0.9900 . ?
C38 C39 1.500(6) . ?
C38 H19 0.9900 . ?
C38 H20 0.9900 . ?
C39 C40 1.537(6) . ?
C39 H21 0.9900 . ?
C39 H22 0.9900 . ?
C40 H23 0.9800 . ?
C40 H24 0.9800 . ?
C40 H25 0.9800 . ?
C41 C42 1.511(4) . ?
C41 H43 0.9900 . ?
C41 H44 0.9900 . ?
C42 C45 1.531(4) . ?
C42 H45 0.9900 . ?
C42 H46 0.9900 . ?
C43 C44 1.510(5) . ?
C43 H47 0.9800 . ?
C43 H48 0.9800 . ?
C43 H49 0.9800 . ?
C44 C46 1.527(5) . ?
C44 H50 0.9900 . ?
C44 H51 0.9900 . ?
C45 C47 1.513(5) . ?
C45 H52 0.9900 . ?
C45 H53 0.9900 . ?
C46 C48 1.523(5) . ?
C46 H54 0.9900 . ?
C46 H55 0.9900 . ?
C47 C48 1.523(5) . ?
C47 H56 0.9900 . ?
C47 H57 0.9900 . ?
C48 H58 0.9900 . ?
C48 H59 0.9900 . ?
 
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
O1 C1 N3 120.5(3) . . ?
O1 C1 C2 122.6(3) . . ?
N3 C1 C2 116.9(2) . . ?
C3 C2 C23 120.4(3) . . ?
C3 C2 C1 118.1(3) . . ?
C23 C2 C1 121.5(3) . . ?
C2 C3 C4 119.3(3) . . ?
C2 C3 H1 120.3 . . ?
C4 C3 H1 120.3 . . ?
C5 C4 C3 124.1(3) . . ?
C5 C4 H2 118.0 . . ?
C3 C4 H2 118.0 . . ?
C4 C5 C24 117.6(2) . . ?
C4 C5 C6 114.7(2) . . ?
C24 C5 C6 127.3(2) . . ?
C7 C6 C16 117.2(2) . . ?
C7 C6 C5 118.8(2) . . ?
C16 C6 C5 122.9(2) . . ?
C6 C7 C8 122.5(3) . . ?
C6 C7 H3 118.7 . . ?
C8 C7 H3 118.7 . . ?
C9 C8 C7 119.6(3) . . ?
C9 C8 H4 120.2 . . ?
C7 C8 H4 120.2 . . ?
C8 C9 C17 119.8(2) . . ?
C8 C9 C10 119.3(3) . . ?
C17 C9 C10 120.9(2) . . ?
O2 C10 N1 121.0(3) . . ?
O2 C10 C9 122.4(3) . . ?
N1 C10 C9 116.6(2) . . ?
C10 N1 C11 124.7(2) . . ?
C10 N1 C33 116.8(2) . . ?
C11 N1 C33 118.4(2) . . ?
O3 C11 N1 120.5(3) . . ?
O3 C11 C12 122.0(3) . . ?
N1 C11 C12 117.5(2) . . ?
C13 C12 C17 120.2(2) . . ?
C13 C12 C11 119.6(2) . . ?
C17 C12 C11 120.2(2) . . ?
C12 C13 C14 120.3(3) . . ?
C12 C13 H5 119.8 . . ?
C14 C13 H5 119.8 . . ?
C15 C14 C13 120.3(3) . . ?
C15 C14 H6 119.8 . . ?
C13 C14 H6 119.8 . . ?
C14 C15 C16 120.9(2) . . ?
C14 C15 N2 118.9(2) . . ?
C16 C15 N2 119.3(2) . . ?
C15 C16 C17 116.9(2) . . ?
C15 C16 C6 124.3(2) . . ?
C17 C16 C6 118.7(2) . . ?
C9 C17 C12 120.1(2) . . ?
C9 C17 C16 120.2(2) . . ?
C12 C17 C16 119.7(2) . . ?
C18 N2 C15 120.8(2) . . ?
C18 N2 C25 117.8(2) . . ?
C15 N2 C25 116.1(2) . . ?
C19 C18 N2 117.3(2) . . ?
C19 C18 C24 120.4(3) . . ?
N2 C18 C24 122.3(2) . . ?
C18 C19 C20 121.6(3) . . ?
C18 C19 H7 119.2 . . ?
C20 C19 H7 119.2 . . ?
C21 C20 C19 120.4(3) . . ?
C21 C20 H8 119.8 . . ?
C19 C20 H8 119.8 . . ?
C20 C21 C23 120.4(3) . . ?
C20 C21 C22 118.4(3) . . ?
C23 C21 C22 121.2(3) . . ?
O4 C22 N3 120.4(3) . . ?
O4 C22 C21 122.1(3) . . ?
N3 C22 C21 117.5(2) . . ?
C22 N3 C1 124.3(2) . . ?
C22 N3 C41 117.8(2) . . ?
C1 N3 C41 117.8(2) . . ?
C2 C23 C21 118.6(3) . . ?
C2 C23 C24 121.0(3) . . ?
C21 C23 C24 120.4(3) . . ?
C18 C24 C5 125.6(2) . . ?
C18 C24 C23 116.7(2) . . ?
C5 C24 C23 117.6(2) . . ?
N2 C25 C26 113.8(2) . . ?
N2 C25 H26 108.8 . . ?
C26 C25 H26 108.8 . . ?
N2 C25 H27 108.8 . . ?
C26 C25 H27 108.8 . . ?
H26 C25 H27 107.7 . . ?
C25 C26 C27 110.1(2) . . ?
C25 C26 H28 109.6 . . ?
C27 C26 H28 109.6 . . ?
C25 C26 H29 109.6 . . ?
C27 C26 H29 109.6 . . ?
H28 C26 H29 108.2 . . ?
C28 C27 C26 115.1(3) . . ?
C28 C27 H30 108.5 . . ?
C26 C27 H30 108.5 . . ?
C28 C27 H31 108.5 . . ?
C26 C27 H31 108.5 . . ?
H30 C27 H31 107.5 . . ?
C29 C28 C27 115.9(3) . . ?
C29 C28 H32 108.3 . . ?
C27 C28 H32 108.3 . . ?
C29 C28 H33 108.3 . . ?
C27 C28 H33 108.3 . . ?
H32 C28 H33 107.4 . . ?
C28 C29 C30 114.1(3) . . ?
C28 C29 H34 108.7 . . ?
C30 C29 H34 108.7 . . ?
C28 C29 H35 108.7 . . ?
C30 C29 H35 108.7 . . ?
H34 C29 H35 107.6 . . ?
C31 C30 C29 115.4(3) . . ?
C31 C30 H36 108.4 . . ?
C29 C30 H36 108.4 . . ?
C31 C30 H37 108.4 . . ?
C29 C30 H37 108.4 . . ?
H36 C30 H37 107.5 . . ?
C30 C31 C32 114.5(3) . . ?
C30 C31 H38 108.6 . . ?
C32 C31 H38 108.6 . . ?
C30 C31 H39 108.6 . . ?
C32 C31 H39 108.6 . . ?
H38 C31 H39 107.6 . . ?
C31 C32 H40 109.5 . . ?
C31 C32 H41 109.5 . . ?
H40 C32 H41 109.5 . . ?
C31 C32 H42 109.5 . . ?
H40 C32 H42 109.5 . . ?
H41 C32 H42 109.5 . . ?
N1 C33 C34 116.1(3) . . ?
N1 C33 H9 108.3 . . ?
C34 C33 H9 108.3 . . ?
N1 C33 H10 108.3 . . ?
C34 C33 H10 108.3 . . ?
H9 C33 H10 107.4 . . ?
C33 C34 C35 114.4(4) . . ?
C33 C34 H11 108.6 . . ?
C35 C34 H11 108.6 . . ?
C33 C34 H12 108.6 . . ?
C35 C34 H12 108.6 . . ?
H11 C34 H12 107.6 . . ?
C34 C35 C36 114.6(4) . . ?
C34 C35 H13 108.6 . . ?
C36 C35 H13 108.6 . . ?
C34 C35 H14 108.6 . . ?
C36 C35 H14 108.6 . . ?
H13 C35 H14 107.6 . . ?
C37 C36 C35 114.6(4) . . ?
C37 C36 H15 108.6 . . ?
C35 C36 H15 108.6 . . ?
C37 C36 H16 108.6 . . ?
C35 C36 H16 108.6 . . ?
H15 C36 H16 107.6 . . ?
C36 C37 C38 113.3(3) . . ?
C36 C37 H17 108.9 . . ?
C38 C37 H17 108.9 . . ?
C36 C37 H18 108.9 . . ?
C38 C37 H18 108.9 . . ?
H17 C37 H18 107.7 . . ?
C39 C38 C37 116.5(4) . . ?
C39 C38 H19 108.2 . . ?
C37 C38 H19 108.2 . . ?
C39 C38 H20 108.2 . . ?
C37 C38 H20 108.2 . . ?
H19 C38 H20 107.3 . . ?
C38 C39 C40 115.0(4) . . ?
C38 C39 H21 108.5 . . ?
C40 C39 H21 108.5 . . ?
C38 C39 H22 108.5 . . ?
C40 C39 H22 108.5 . . ?
H21 C39 H22 107.5 . . ?
C39 C40 H23 109.5 . . ?
C39 C40 H24 109.5 . . ?
H23 C40 H24 109.5 . . ?
C39 C40 H25 109.5 . . ?
H23 C40 H25 109.5 . . ?
H24 C40 H25 109.5 . . ?
N3 C41 C42 111.5(2) . . ?
N3 C41 H43 109.3 . . ?
C42 C41 H43 109.3 . . ?
N3 C41 H44 109.3 . . ?
C42 C41 H44 109.3 . . ?
H43 C41 H44 108.0 . . ?
C41 C42 C45 113.6(3) . . ?
C41 C42 H45 108.8 . . ?
C45 C42 H45 108.8 . . ?
C41 C42 H46 108.8 . . ?
C45 C42 H46 108.8 . . ?
H45 C42 H46 107.7 . . ?
C44 C43 H47 109.5 . . ?
C44 C43 H48 109.5 . . ?
H47 C43 H48 109.5 . . ?
C44 C43 H49 109.5 . . ?
H47 C43 H49 109.5 . . ?
H48 C43 H49 109.5 . . ?
C43 C44 C46 113.1(3) . . ?
C43 C44 H50 109.0 . . ?
C46 C44 H50 109.0 . . ?
C43 C44 H51 109.0 . . ?
C46 C44 H51 109.0 . . ?
H50 C44 H51 107.8 . . ?
C47 C45 C42 112.9(3) . . ?
C47 C45 H52 109.0 . . ?
C42 C45 H52 109.0 . . ?
C47 C45 H53 109.0 . . ?
C42 C45 H53 109.0 . . ?
H52 C45 H53 107.8 . . ?
C48 C46 C44 114.9(3) . . ?
C48 C46 H54 108.6 . . ?
C44 C46 H54 108.6 . . ?
C48 C46 H55 108.6 . . ?
C44 C46 H55 108.6 . . ?
H54 C46 H55 107.5 . . ?
C45 C47 C48 115.7(3) . . ?
C45 C47 H56 108.4 . . ?
C48 C47 H56 108.4 . . ?
C45 C47 H57 108.4 . . ?
C48 C47 H57 108.4 . . ?
H56 C47 H57 107.4 . . ?
C46 C48 C47 114.0(3) . . ?
C46 C48 H58 108.8 . . ?
C47 C48 H58 108.8 . . ?
C46 C48 H59 108.8 . . ?
C47 C48 H59 108.8 . . ?
H58 C48 H59 107.6 . . ?
 
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
O1 C1 C2 C3 -0.6(4) . . . . ?
N3 C1 C2 C3 178.4(3) . . . . ?
O1 C1 C2 C23 179.1(3) . . . . ?
N3 C1 C2 C23 -2.0(4) . . . . ?
C23 C2 C3 C4 0.2(4) . . . . ?
C1 C2 C3 C4 179.9(2) . . . . ?
C2 C3 C4 C5 -1.7(5) . . . . ?
C3 C4 C5 C24 2.1(4) . . . . ?
C3 C4 C5 C6 175.9(3) . . . . ?
C4 C5 C6 C7 23.3(4) . . . . ?
C24 C5 C6 C7 -163.6(3) . . . . ?
C4 C5 C6 C16 -145.0(3) . . . . ?
C24 C5 C6 C16 28.1(4) . . . . ?
C16 C6 C7 C8 10.7(4) . . . . ?
C5 C6 C7 C8 -158.2(3) . . . . ?
C6 C7 C8 C9 0.9(4) . . . . ?
C7 C8 C9 C17 -7.0(4) . . . . ?
C7 C8 C9 C10 175.5(3) . . . . ?
C8 C9 C10 O2 -2.0(4) . . . . ?
C17 C9 C10 O2 -179.5(3) . . . . ?
C8 C9 C10 N1 178.1(2) . . . . ?
C17 C9 C10 N1 0.6(4) . . . . ?
O2 C10 N1 C11 -179.7(3) . . . . ?
C9 C10 N1 C11 0.1(4) . . . . ?
O2 C10 N1 C33 -3.2(4) . . . . ?
C9 C10 N1 C33 176.6(3) . . . . ?
C10 N1 C11 O3 178.0(3) . . . . ?
C33 N1 C11 O3 1.5(4) . . . . ?
C10 N1 C11 C12 -1.9(4) . . . . ?
C33 N1 C11 C12 -178.4(3) . . . . ?
O3 C11 C12 C13 4.1(4) . . . . ?
N1 C11 C12 C13 -176.0(2) . . . . ?
O3 C11 C12 C17 -176.8(3) . . . . ?
N1 C11 C12 C17 3.1(4) . . . . ?
C17 C12 C13 C14 -6.8(4) . . . . ?
C11 C12 C13 C14 172.3(3) . . . . ?
C12 C13 C14 C15 4.2(4) . . . . ?
C13 C14 C15 C16 6.8(4) . . . . ?
C13 C14 C15 N2 -162.8(3) . . . . ?
C14 C15 C16 C17 -14.5(4) . . . . ?
N2 C15 C16 C17 155.1(2) . . . . ?
C14 C15 C16 C6 168.7(3) . . . . ?
N2 C15 C16 C6 -21.7(4) . . . . ?
C7 C6 C16 C15 160.5(3) . . . . ?
C5 C6 C16 C15 -31.0(4) . . . . ?
C7 C6 C16 C17 -16.2(4) . . . . ?
C5 C6 C16 C17 152.2(3) . . . . ?
C8 C9 C17 C12 -176.9(3) . . . . ?
C10 C9 C17 C12 0.6(4) . . . . ?
C8 C9 C17 C16 1.0(4) . . . . ?
C10 C9 C17 C16 178.5(3) . . . . ?
C13 C12 C17 C9 176.6(3) . . . . ?
C11 C12 C17 C9 -2.5(4) . . . . ?
C13 C12 C17 C16 -1.3(4) . . . . ?
C11 C12 C17 C16 179.6(2) . . . . ?
C15 C16 C17 C9 -166.3(2) . . . . ?
C6 C16 C17 C9 10.7(4) . . . . ?
C15 C16 C17 C12 11.7(4) . . . . ?
C6 C16 C17 C12 -171.3(2) . . . . ?
C14 C15 N2 C18 -117.3(3) . . . . ?
C16 C15 N2 C18 73.0(3) . . . . ?
C14 C15 N2 C25 36.3(4) . . . . ?
C16 C15 N2 C25 -133.5(3) . . . . ?
C15 N2 C18 C19 130.3(3) . . . . ?
C25 N2 C18 C19 -22.8(4) . . . . ?
C15 N2 C18 C24 -51.4(4) . . . . ?
C25 N2 C18 C24 155.5(3) . . . . ?
N2 C18 C19 C20 -179.6(2) . . . . ?
C24 C18 C19 C20 2.0(4) . . . . ?
C18 C19 C20 C21 -0.7(4) . . . . ?
C19 C20 C21 C23 -1.5(4) . . . . ?
C19 C20 C21 C22 179.2(2) . . . . ?
C20 C21 C22 O4 -4.3(4) . . . . ?
C23 C21 C22 O4 176.4(3) . . . . ?
C20 C21 C22 N3 175.8(3) . . . . ?
C23 C21 C22 N3 -3.6(4) . . . . ?
O4 C22 N3 C1 -178.3(3) . . . . ?
C21 C22 N3 C1 1.7(4) . . . . ?
O4 C22 N3 C41 -2.2(4) . . . . ?
C21 C22 N3 C41 177.7(2) . . . . ?
O1 C1 N3 C22 180.0(3) . . . . ?
C2 C1 N3 C22 1.0(4) . . . . ?
O1 C1 N3 C41 3.9(4) . . . . ?
C2 C1 N3 C41 -175.1(2) . . . . ?
C3 C2 C23 C21 179.8(3) . . . . ?
C1 C2 C23 C21 0.2(4) . . . . ?
C3 C2 C23 C24 0.7(4) . . . . ?
C1 C2 C23 C24 -178.9(2) . . . . ?
C20 C21 C23 C2 -176.7(3) . . . . ?
C22 C21 C23 C2 2.6(4) . . . . ?
C20 C21 C23 C24 2.4(4) . . . . ?
C22 C21 C23 C24 -178.3(2) . . . . ?
C19 C18 C24 C5 177.1(3) . . . . ?
N2 C18 C24 C5 -1.3(4) . . . . ?
C19 C18 C24 C23 -1.1(4) . . . . ?
N2 C18 C24 C23 -179.4(2) . . . . ?
C4 C5 C24 C18 -179.2(3) . . . . ?
C6 C5 C24 C18 7.9(5) . . . . ?
C4 C5 C24 C23 -1.0(4) . . . . ?
C6 C5 C24 C23 -173.9(2) . . . . ?
C2 C23 C24 C18 178.0(2) . . . . ?
C21 C23 C24 C18 -1.0(4) . . . . ?
C2 C23 C24 C5 -0.3(4) . . . . ?
C21 C23 C24 C5 -179.3(2) . . . . ?
C18 N2 C25 C26 -154.2(3) . . . . ?
C15 N2 C25 C26 51.5(3) . . . . ?
N2 C25 C26 C27 169.5(2) . . . . ?
C25 C26 C27 C28 175.4(3) . . . . ?
C26 C27 C28 C29 64.0(4) . . . . ?
C27 C28 C29 C30 171.7(3) . . . . ?
C28 C29 C30 C31 179.7(3) . . . . ?
C29 C30 C31 C32 178.0(3) . . . . ?
C10 N1 C33 C34 90.0(4) . . . . ?
C11 N1 C33 C34 -93.2(4) . . . . ?
N1 C33 C34 C35 67.2(5) . . . . ?
C33 C34 C35 C36 158.9(4) . . . . ?
C34 C35 C36 C37 62.4(5) . . . . ?
C35 C36 C37 C38 179.5(4) . . . . ?
C36 C37 C38 C39 175.2(4) . . . . ?
C37 C38 C39 C40 -176.3(4) . . . . ?
C22 N3 C41 C42 -86.5(3) . . . . ?
C1 N3 C41 C42 89.8(3) . . . . ?
N3 C41 C42 C45 177.4(3) . . . . ?
C41 C42 C45 C47 -174.5(3) . . . . ?
C43 C44 C46 C48 -176.3(3) . . . . ?
C42 C45 C47 C48 171.2(3) . . . . ?
C44 C46 C48 C47 -179.7(3) . . . . ?
C45 C47 C48 C46 -173.4(3) . . . . ?
 
_refine_diff_density_max    0.653
_refine_diff_density_min   -0.396
_refine_diff_density_rms    0.078

_shelxl_version_number 2014-3



