 
data_Anth35pdc
 
_audit_creation_method            'SHELXL-2014/7'
_shelx_SHELXL_version_number      '2014/7'
_chemical_name_systematic         ?
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
 'C28 H34 N4 O8' 
_chemical_formula_weight          554.59

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                    10.541(5)
_cell_length_b                    10.714(5)
_cell_length_c                    13.132(7)
_cell_angle_alpha                 89.016(14)
_cell_angle_beta                  70.669(13)
_cell_angle_gamma                 81.670(14)
_cell_volume                      1384.0(12)
_cell_formula_units_Z             2
_cell_measurement_temperature     296(2)
_cell_measurement_reflns_used      2797
_cell_measurement_theta_min        2.17
_cell_measurement_theta_max       20.62
 
_exptl_crystal_description        Block
_exptl_crystal_colour             Yellow
_exptl_crystal_density_meas       ?
_exptl_crystal_density_method     ?
_exptl_crystal_density_diffrn     1.331          
_exptl_crystal_F_000              588
_exptl_transmission_factor_min    ?
_exptl_transmission_factor_max    ?
_exptl_crystal_size_max           0.32
_exptl_crystal_size_mid           0.24
_exptl_crystal_size_min           0.18
_exptl_absorpt_coefficient_mu     0.098
_shelx_estimated_absorpt_T_min    ?
_shelx_estimated_absorpt_T_max    ?
_exptl_absorpt_correction_type   'none'
_exptl_absorpt_correction_T_min   ?
_exptl_absorpt_correction_T_max   ?
_exptl_absorpt_process_details   'none'
_exptl_absorpt_special_details    ?
_diffrn_ambient_temperature       296(2)
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            MoK\a
_diffrn_source                    ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean  ?
_diffrn_reflns_number             17183
_diffrn_reflns_av_unetI/netI      0.1188
_diffrn_reflns_av_R_equivalents   0.1016
_diffrn_reflns_limit_h_min        -12
_diffrn_reflns_limit_h_max        12
_diffrn_reflns_limit_k_min        -12
_diffrn_reflns_limit_k_max        12
_diffrn_reflns_limit_l_min        -15
_diffrn_reflns_limit_l_max        15
_diffrn_reflns_theta_min          1.922
_diffrn_reflns_theta_max          25.049
_diffrn_reflns_theta_full         25.049
_diffrn_measured_fraction_theta_max   0.998
_diffrn_measured_fraction_theta_full  0.998
_diffrn_reflns_Laue_measured_fraction_max    0.998
_diffrn_reflns_Laue_measured_fraction_full   0.998
_diffrn_reflns_point_group_measured_fraction_max   0.998
_diffrn_reflns_point_group_measured_fraction_full  0.998
_reflns_number_total              4899
_reflns_number_gt                 2414
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0400P)²+4.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary      ?
_atom_sites_solution_secondary    ?
_atom_sites_solution_hydrogens    mixed
_refine_ls_hydrogen_treatment     constr
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        .
_refine_ls_number_reflns          4899
_refine_ls_number_parameters      361
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.1917
_refine_ls_R_factor_gt            0.1004
_refine_ls_wR_factor_ref          0.2439
_refine_ls_wR_factor_gt           0.2063
_refine_ls_goodness_of_fit_ref    1.050
_refine_ls_restrained_S_all       1.050
_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
O4 O 0.0185(4) 0.2077(4) 0.9958(3) 0.0554(11) Uani 1 1 d . . . . .
O3 O 0.0893(4) 0.3429(4) 0.8646(3) 0.0555(11) Uani 1 1 d . . . . .
O1 O 0.6219(4) -0.0127(4) 0.5686(3) 0.0619(12) Uani 1 1 d . . . . .
N3 N 0.8464(4) 0.4181(4) 0.1071(3) 0.0371(11) Uani 1 1 d . . . . .
H3N H 0.9005 0.3595 0.0588 0.045 Uiso 1 1 calc R U . . .
H3N' H 0.8759 0.4917 0.0887 0.045 Uiso 1 1 calc R U . . .
O2 O 0.5382(4) 0.1905(4) 0.5732(3) 0.0648(13) Uani 1 1 d . . . . .
N4 N 0.2626(5) -0.0968(4) 0.7933(4) 0.0544(13) Uani 1 1 d . . . . .
N2 N 0.9590(4) 0.2284(5) 0.3682(4) 0.0506(13) Uani 1 1 d . . . . .
N1 N 0.8341(5) 0.0860(5) 0.4431(4) 0.0589(14) Uani 1 1 d . . . . .
H1N H 0.7667 0.0510 0.4823 0.071 Uiso 1 1 calc R U . . .
C25 C 0.1904(5) 0.1273(5) 0.8324(4) 0.0399(13) Uani 1 1 d . . . . .
C24 C 0.3021(5) 0.1515(5) 0.7481(4) 0.0413(13) Uani 1 1 d . . . . .
H24 H 0.3132 0.2346 0.7304 0.050 Uiso 1 1 calc R U . . .
C22 C 0.5286(6) 0.0816(6) 0.6038(4) 0.0461(14) Uani 1 1 d . . . . .
C23 C 0.3984(5) 0.0537(5) 0.6892(4) 0.0400(13) Uani 1 1 d . . . . .
C8 C 0.6928(5) 0.4518(5) -0.0063(4) 0.0416(13) Uani 1 1 d . . . . .
C6 C 0.8542(5) 0.3857(5) 0.2161(4) 0.0400(13) Uani 1 1 d . . . . .
H6A H 0.8212 0.3059 0.2365 0.048 Uiso 1 1 calc R U . . .
H6B H 0.7958 0.4500 0.2686 0.048 Uiso 1 1 calc R U . . .
C28 C 0.3733(5) -0.0677(5) 0.7154(4) 0.0463(14) Uani 1 1 d . . . . .
H28 H 0.4372 -0.1340 0.6765 0.056 Uiso 1 1 calc R U . . .
C26 C 0.0915(5) 0.2334(5) 0.9033(5) 0.0443(14) Uani 1 1 d . . . . .
C21 C 0.7070(5) 0.3511(5) -0.0784(5) 0.0452(14) Uani 1 1 d . . . . .
C9 C 0.6607(5) 0.5788(5) -0.0339(5) 0.0425(14) Uani 1 1 d . . . . .
C7 C 0.7039(5) 0.4263(5) 0.1051(4) 0.0441(14) Uani 1 1 d . . . . .
H7A H 0.6464 0.4932 0.1552 0.053 Uiso 1 1 calc R U . . .
H7B H 0.6703 0.3477 0.1296 0.053 Uiso 1 1 calc R U . . .
C27 C 0.1752(6) 0.0017(5) 0.8513(5) 0.0499(15) Uani 1 1 d . . . . .
H27 H 0.0998 -0.0159 0.9076 0.060 Uiso 1 1 calc R U . . .
C5 C 0.9988(5) 0.3761(6) 0.2180(5) 0.0481(15) Uani 1 1 d . . . . .
H5A H 1.0341 0.4542 0.1938 0.058 Uiso 1 1 calc R U . . .
H5B H 1.0564 0.3081 0.1691 0.058 Uiso 1 1 calc R U . . .
C14 C 0.6446(5) 0.6031(6) -0.1366(5) 0.0500(15) Uani 1 1 d . . . . .
C1 C 0.8368(6) 0.2089(6) 0.4362(5) 0.0538(16) Uani 1 1 d . . . . .
H1 H 0.7659 0.2715 0.4723 0.065 Uiso 1 1 calc R U . . .
C16 C 0.6881(6) 0.3756(6) -0.1800(5) 0.0517(15) Uani 1 1 d . . . . .
C4 C 1.0015(6) 0.3507(5) 0.3336(5) 0.0513(15) Uani 1 1 d . . . . .
H4A H 1.0927 0.3516 0.3352 0.062 Uiso 1 1 calc R U . . .
H4B H 0.9410 0.4169 0.3830 0.062 Uiso 1 1 calc R U . . .
C20 C 0.7417(5) 0.2219(6) -0.0556(5) 0.0548(16) Uani 1 1 d . . . . .
H20 H 0.7580 0.2027 0.0088 0.066 Uiso 1 1 calc R U . . .
C15 C 0.6598(6) 0.5004(6) -0.2072(5) 0.0570(17) Uani 1 1 d . . . . .
H15 H 0.6508 0.5164 -0.2745 0.068 Uiso 1 1 calc R U . . .
C10 C 0.6439(5) 0.6863(6) 0.0335(5) 0.0552(16) Uani 1 1 d . . . . .
H10 H 0.6534 0.6743 0.1010 0.066 Uiso 1 1 calc R U . . .
C13 C 0.6146(6) 0.7293(6) -0.1668(6) 0.0590(17) Uani 1 1 d . . . . .
H13 H 0.6036 0.7442 -0.2336 0.071 Uiso 1 1 calc R U . . .
C17 C 0.6956(6) 0.2725(7) -0.2502(5) 0.0642(18) Uani 1 1 d . . . . .
H17 H 0.6780 0.2886 -0.3144 0.077 Uiso 1 1 calc R U . . .
O5 O 0.0379(5) 0.3116(5) 0.6637(4) 0.116(2) Uani 1 1 d G . . . .
H5O' H 0.0916 0.3283 0.5972 0.173 Uiso 1 1 d G U . . .
H5O H 0.0043 0.3876 0.6844 0.173 Uiso 1 1 d G U . . .
O6 O 0.2328(5) 0.2643(5) 0.4675(4) 0.121(2) Uani 1 1 d G . . . .
H6O H 0.2359 0.2826 0.4036 0.182 Uiso 1 1 d G U . . .
H6O' H 0.3148 0.2588 0.4659 0.182 Uiso 1 1 d G U . . .
C11 C 0.6144(7) 0.8069(6) 0.0032(6) 0.071(2) Uani 1 1 d . . . . .
H11 H 0.6027 0.8748 0.0503 0.085 Uiso 1 1 calc R U . . .
C19 C 0.7514(7) 0.1266(6) -0.1262(6) 0.070(2) Uani 1 1 d . . . . .
H19 H 0.7737 0.0434 -0.1096 0.084 Uiso 1 1 calc R U . . .
C18 C 0.7275(7) 0.1535(7) -0.2253(6) 0.071(2) Uani 1 1 d . . . . .
H18 H 0.7341 0.0878 -0.2730 0.085 Uiso 1 1 calc R U . . .
C12 C 0.6018(7) 0.8279(6) -0.0993(7) 0.072(2) Uani 1 1 d . . . . .
H12 H 0.5846 0.9100 -0.1207 0.086 Uiso 1 1 calc R U . . .
C3 C 1.0319(6) 0.1134(6) 0.3313(6) 0.076(2) Uani 1 1 d . . . . .
H3 H 1.1198 0.0989 0.2821 0.091 Uiso 1 1 calc R U . . .
C2 C 0.9558(7) 0.0236(7) 0.3778(6) 0.075(2) Uani 1 1 d . . . . .
H2 H 0.9810 -0.0633 0.3674 0.091 Uiso 1 1 calc R U . . .
O8 O 0.4445(7) 0.4297(7) 0.6393(6) 0.166(3) Uani 1 1 d G . . . .
H8O H 0.4646 0.3619 0.6010 0.249 Uiso 1 1 d G U . . .
H8O' H 0.5012 0.4766 0.6037 0.249 Uiso 1 1 d G U . . .
O7 O 0.3092(8) 0.4950(8) 0.4816(6) 0.196(4) Uani 1 1 d G . . . .
H7O H 0.3604 0.4521 0.5261 0.295 Uiso 1 1 d G U . . .
H7O' H 0.2778 0.4309 0.4746 0.295 Uiso 1 1 d G 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
O4 C26 1.255(6) . ?
O3 C26 1.270(6) . ?
O1 C22 1.276(7) . ?
N3 C6 1.492(6) . ?
N3 C7 1.501(6) . ?
N3 H3N 0.8900 . ?
N3 H3N' 0.8900 . ?
O2 C22 1.234(7) . ?
N4 C28 1.345(7) . ?
N4 C27 1.351(7) . ?
N2 C1 1.345(7) . ?
N2 C3 1.358(7) . ?
N2 C4 1.463(7) . ?
N1 C1 1.322(7) . ?
N1 C2 1.368(7) . ?
N1 H1N 0.8600 . ?
C25 C24 1.377(7) . ?
C25 C27 1.386(7) . ?
C25 C26 1.516(7) . ?
C24 C23 1.388(7) . ?
C24 H24 0.9300 . ?
C22 C23 1.523(7) . ?
C23 C28 1.380(7) . ?
C8 C21 1.407(7) . ?
C8 C9 1.423(7) . ?
C8 C7 1.523(7) . ?
C6 C5 1.522(7) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C28 H28 0.9300 . ?
C21 C16 1.427(8) . ?
C21 C20 1.432(8) . ?
C9 C10 1.418(8) . ?
C9 C14 1.430(8) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C27 H27 0.9300 . ?
C5 C4 1.547(8) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C14 C15 1.408(8) . ?
C14 C13 1.424(8) . ?
C1 H1 0.9300 . ?
C16 C15 1.394(8) . ?
C16 C17 1.427(8) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C20 C19 1.361(8) . ?
C20 H20 0.9300 . ?
C15 H15 0.9300 . ?
C10 C11 1.368(8) . ?
C10 H10 0.9300 . ?
C13 C12 1.354(9) . ?
C13 H13 0.9300 . ?
C17 C18 1.333(9) . ?
C17 H17 0.9300 . ?
O5 H5O' 0.9006 . ?
O5 H5O 0.8500 . ?
O6 H6O 0.8500 . ?
O6 H6O' 0.8501 . ?
C11 C12 1.407(9) . ?
C11 H11 0.9300 . ?
C19 C18 1.423(9) . ?
C19 H19 0.9300 . ?
C18 H18 0.9300 . ?
C12 H12 0.9300 . ?
C3 C2 1.350(9) . ?
C3 H3 0.9300 . ?
C2 H2 0.9300 . ?
O8 H8O 0.8502 . ?
O8 H8O' 0.8499 . ?
O7 H7O 0.9865 . ?
O7 H7O' 0.8233 . ?
 
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
C6 N3 C7 111.6(4) . . ?
C6 N3 H3N 109.3 . . ?
C7 N3 H3N 109.3 . . ?
C6 N3 H3N' 109.3 . . ?
C7 N3 H3N' 109.3 . . ?
H3N N3 H3N' 108.0 . . ?
C28 N4 C27 116.0(5) . . ?
C1 N2 C3 107.2(5) . . ?
C1 N2 C4 126.4(5) . . ?
C3 N2 C4 126.2(5) . . ?
C1 N1 C2 109.0(5) . . ?
C1 N1 H1N 125.5 . . ?
C2 N1 H1N 125.5 . . ?
C24 C25 C27 117.0(5) . . ?
C24 C25 C26 121.2(5) . . ?
C27 C25 C26 121.8(5) . . ?
C25 C24 C23 120.9(5) . . ?
C25 C24 H24 119.5 . . ?
C23 C24 H24 119.5 . . ?
O2 C22 O1 124.4(5) . . ?
O2 C22 C23 119.7(5) . . ?
O1 C22 C23 115.9(5) . . ?
C28 C23 C24 117.0(5) . . ?
C28 C23 C22 122.5(5) . . ?
C24 C23 C22 120.4(5) . . ?
C21 C8 C9 120.7(5) . . ?
C21 C8 C7 120.4(5) . . ?
C9 C8 C7 118.9(5) . . ?
N3 C6 C5 111.7(4) . . ?
N3 C6 H6A 109.3 . . ?
C5 C6 H6A 109.3 . . ?
N3 C6 H6B 109.3 . . ?
C5 C6 H6B 109.3 . . ?
H6A C6 H6B 107.9 . . ?
N4 C28 C23 124.5(5) . . ?
N4 C28 H28 117.8 . . ?
C23 C28 H28 117.8 . . ?
O4 C26 O3 124.7(5) . . ?
O4 C26 C25 118.1(5) . . ?
O3 C26 C25 117.2(5) . . ?
C8 C21 C16 120.0(5) . . ?
C8 C21 C20 122.9(6) . . ?
C16 C21 C20 117.1(5) . . ?
C10 C9 C8 124.8(6) . . ?
C10 C9 C14 116.1(5) . . ?
C8 C9 C14 119.2(5) . . ?
N3 C7 C8 113.4(4) . . ?
N3 C7 H7A 108.9 . . ?
C8 C7 H7A 108.9 . . ?
N3 C7 H7B 108.9 . . ?
C8 C7 H7B 108.9 . . ?
H7A C7 H7B 107.7 . . ?
N4 C27 C25 124.4(5) . . ?
N4 C27 H27 117.8 . . ?
C25 C27 H27 117.8 . . ?
C6 C5 C4 110.2(4) . . ?
C6 C5 H5A 109.6 . . ?
C4 C5 H5A 109.6 . . ?
C6 C5 H5B 109.6 . . ?
C4 C5 H5B 109.6 . . ?
H5A C5 H5B 108.1 . . ?
C15 C14 C13 120.8(6) . . ?
C15 C14 C9 118.9(5) . . ?
C13 C14 C9 120.3(6) . . ?
N1 C1 N2 108.8(5) . . ?
N1 C1 H1 125.6 . . ?
N2 C1 H1 125.6 . . ?
C15 C16 C17 121.5(6) . . ?
C15 C16 C21 118.9(6) . . ?
C17 C16 C21 119.6(6) . . ?
N2 C4 C5 110.4(5) . . ?
N2 C4 H4A 109.6 . . ?
C5 C4 H4A 109.6 . . ?
N2 C4 H4B 109.6 . . ?
C5 C4 H4B 109.6 . . ?
H4A C4 H4B 108.1 . . ?
C19 C20 C21 121.3(6) . . ?
C19 C20 H20 119.4 . . ?
C21 C20 H20 119.4 . . ?
C16 C15 C14 122.4(6) . . ?
C16 C15 H15 118.8 . . ?
C14 C15 H15 118.8 . . ?
C11 C10 C9 122.8(6) . . ?
C11 C10 H10 118.6 . . ?
C9 C10 H10 118.6 . . ?
C12 C13 C14 120.6(6) . . ?
C12 C13 H13 119.7 . . ?
C14 C13 H13 119.7 . . ?
C18 C17 C16 121.2(6) . . ?
C18 C17 H17 119.4 . . ?
C16 C17 H17 119.4 . . ?
H5O' O5 H5O 96.9 . . ?
H6O O6 H6O' 104.5 . . ?
C10 C11 C12 119.8(6) . . ?
C10 C11 H11 120.1 . . ?
C12 C11 H11 120.1 . . ?
C20 C19 C18 120.4(7) . . ?
C20 C19 H19 119.8 . . ?
C18 C19 H19 119.8 . . ?
C17 C18 C19 120.4(7) . . ?
C17 C18 H18 119.8 . . ?
C19 C18 H18 119.8 . . ?
C13 C12 C11 120.4(6) . . ?
C13 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
C2 C3 N2 108.7(6) . . ?
C2 C3 H3 125.6 . . ?
N2 C3 H3 125.6 . . ?
C3 C2 N1 106.2(6) . . ?
C3 C2 H2 126.9 . . ?
N1 C2 H2 126.9 . . ?
H8O O8 H8O' 104.5 . . ?
H7O O7 H7O' 92.5 . . ?
 
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
C27 C25 C24 C23 -3.5(8) . . . . ?
C26 C25 C24 C23 174.5(5) . . . . ?
C25 C24 C23 C28 3.3(8) . . . . ?
C25 C24 C23 C22 -173.7(5) . . . . ?
O2 C22 C23 C28 170.2(5) . . . . ?
O1 C22 C23 C28 -9.7(8) . . . . ?
O2 C22 C23 C24 -13.0(8) . . . . ?
O1 C22 C23 C24 167.1(5) . . . . ?
C7 N3 C6 C5 179.4(4) . . . . ?
C27 N4 C28 C23 -2.9(9) . . . . ?
C24 C23 C28 N4 0.1(9) . . . . ?
C22 C23 C28 N4 177.0(5) . . . . ?
C24 C25 C26 O4 -158.2(5) . . . . ?
C27 C25 C26 O4 19.7(8) . . . . ?
C24 C25 C26 O3 21.3(8) . . . . ?
C27 C25 C26 O3 -160.8(5) . . . . ?
C9 C8 C21 C16 -0.6(7) . . . . ?
C7 C8 C21 C16 176.1(5) . . . . ?
C9 C8 C21 C20 178.8(5) . . . . ?
C7 C8 C21 C20 -4.5(8) . . . . ?
C21 C8 C9 C10 179.8(5) . . . . ?
C7 C8 C9 C10 3.0(7) . . . . ?
C21 C8 C9 C14 -0.7(7) . . . . ?
C7 C8 C9 C14 -177.4(4) . . . . ?
C6 N3 C7 C8 -176.8(4) . . . . ?
C21 C8 C7 N3 89.5(6) . . . . ?
C9 C8 C7 N3 -93.7(6) . . . . ?
C28 N4 C27 C25 2.6(9) . . . . ?
C24 C25 C27 N4 0.5(9) . . . . ?
C26 C25 C27 N4 -177.5(5) . . . . ?
N3 C6 C5 C4 176.5(4) . . . . ?
C10 C9 C14 C15 -180.0(5) . . . . ?
C8 C9 C14 C15 0.5(7) . . . . ?
C10 C9 C14 C13 0.5(7) . . . . ?
C8 C9 C14 C13 -179.0(5) . . . . ?
C2 N1 C1 N2 -0.7(7) . . . . ?
C3 N2 C1 N1 1.1(7) . . . . ?
C4 N2 C1 N1 176.5(5) . . . . ?
C8 C21 C16 C15 2.1(8) . . . . ?
C20 C21 C16 C15 -177.3(5) . . . . ?
C8 C21 C16 C17 -176.7(5) . . . . ?
C20 C21 C16 C17 3.9(8) . . . . ?
C1 N2 C4 C5 -102.7(6) . . . . ?
C3 N2 C4 C5 71.8(7) . . . . ?
C6 C5 C4 N2 63.8(6) . . . . ?
C8 C21 C20 C19 178.4(5) . . . . ?
C16 C21 C20 C19 -2.3(8) . . . . ?
C17 C16 C15 C14 176.4(5) . . . . ?
C21 C16 C15 C14 -2.3(8) . . . . ?
C13 C14 C15 C16 -179.4(5) . . . . ?
C9 C14 C15 C16 1.1(8) . . . . ?
C8 C9 C10 C11 179.4(5) . . . . ?
C14 C9 C10 C11 -0.2(8) . . . . ?
C15 C14 C13 C12 -179.1(6) . . . . ?
C9 C14 C13 C12 0.4(8) . . . . ?
C15 C16 C17 C18 177.6(6) . . . . ?
C21 C16 C17 C18 -3.7(9) . . . . ?
C9 C10 C11 C12 -1.1(10) . . . . ?
C21 C20 C19 C18 0.2(9) . . . . ?
C16 C17 C18 C19 1.6(10) . . . . ?
C20 C19 C18 C17 0.1(10) . . . . ?
C14 C13 C12 C11 -1.7(10) . . . . ?
C10 C11 C12 C13 2.1(10) . . . . ?
C1 N2 C3 C2 -1.0(8) . . . . ?
C4 N2 C3 C2 -176.5(6) . . . . ?
N2 C3 C2 N1 0.6(9) . . . . ?
C1 N1 C2 C3 0.1(8) . . . . ?
 
_refine_diff_density_max    0.517
_refine_diff_density_min   -0.730
_refine_diff_density_rms    0.071



