 
data_s92
 
_audit_creation_method            SHELXL-97
_chemical_name_systematic
;
 ?
;
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          'C18 H17 N3 O4'
_chemical_formula_sum
 'C18 H17 N3 O4'
_chemical_formula_weight          339.35
 
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'
 
_symmetry_cell_setting            Triclinic
_symmetry_space_group_name_H-M    P-1
_SYMMETRY_SPACE_GROUP_NAME_HALL   '-P 1'
 
loop_
 _symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x, -y, -z'
 
_cell_length_a                    11.2728(5)
_cell_length_b                    12.4398(6)
_cell_length_c                    13.0398(8)
_cell_angle_alpha                 65.856(2)
_cell_angle_beta                  82.077(2)
_cell_angle_gamma                 86.293(2)
_cell_volume                      1652.63(15)
_cell_formula_units_Z             4
_cell_measurement_temperature     120(2)
_cell_measurement_reflns_used     6149
_cell_measurement_theta_min       2.910
_cell_measurement_theta_max       27.485
 
_exptl_crystal_description        Blade
_exptl_crystal_colour             Orange
_exptl_crystal_size_max           0.22
_exptl_crystal_size_mid           0.16
_exptl_crystal_size_min           0.04
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     1.364
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              712
_exptl_absorpt_coefficient_mu     0.098
_exptl_absorpt_correction_type    multi-scan
_exptl_absorpt_correction_T_min   0.9787
_exptl_absorpt_correction_T_max   0.9961
_exptl_absorpt_process_details    'SORTAV Blessing (1997)'
_exptl_special_details
;
 PLEASE NOTE cell_measurement_ fields are not relevant to area detector data,
 the entire data set is used to refine the cell, which is indexed from all
 observed reflections in a 10 degree phi range.
;
_diffrn_ambient_temperature       120(2)
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            MoK\a 
_diffrn_radiation_source          'Nonius FR591 rotating anode'
_diffrn_radiation_monochromator   graphite 
_diffrn_measurement_device_type   'Nonius KappaCCD Area Detector'
_diffrn_measurement_method        'φ and ω scans to fill Ewald Sphere'
_diffrn_detector_area_resol_mean  9.091
_diffrn_standards_number          ?
_diffrn_standards_interval_count  ?
_diffrn_standards_interval_time   ?
_diffrn_standards_decay_%         ?
_diffrn_reflns_number             18269
_diffrn_reflns_av_R_equivalents   0.1796
_diffrn_reflns_av_sigmaI/netI     0.2386
_diffrn_reflns_limit_h_min        -13
_diffrn_reflns_limit_h_max        13
_diffrn_reflns_limit_k_min        -14
_diffrn_reflns_limit_k_max        14
_diffrn_reflns_limit_l_min        -15
_diffrn_reflns_limit_l_max        15
_diffrn_reflns_theta_min          3.29
_diffrn_reflns_theta_max          25.03
_reflns_number_total              5664
_reflns_number_gt                 2293
_reflns_threshold_expression      >2σ(I)
 
_computing_data_collection
' DENZO (Otwinowski and Minor, 1997)'
_computing_cell_refinement        
' DENZO (Otwinowski & Minor, 1997) and COLLECT (Hooft, 1998)'
_computing_data_reduction         
' DENZO (Otwinowski & Minor, 1997) and COLLECT (Hooft, 1998)'
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1997a)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997b)' 
_computing_molecular_graphics     'PLATON (Spek, 1990)'
_computing_publication_material   ? 
 
_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 > 2σ(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)+(0.1949P)²+0.0000P] 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_number_reflns          5664
_refine_ls_number_parameters      455
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.2614
_refine_ls_R_factor_gt            0.1218
_refine_ls_wR_factor_ref          0.3761
_refine_ls_wR_factor_gt           0.3181
_refine_ls_goodness_of_fit_ref    1.026
_refine_ls_restrained_S_all       1.026
_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_symmetry_multiplicity
 _atom_site_calc_flag
 _atom_site_refinement_flags
 _atom_site_disorder_assembly
 _atom_site_disorder_group
O1 O 0.8601(5) 0.0765(5) 0.3000(5) 0.0382(15) Uani 1 1 d . . .
N2 N 0.9989(6) 0.4758(5) 0.1345(5) 0.0290(16) Uani 1 1 d . . .
H2 H 0.9217 0.4745 0.1577 0.035 Uiso 1 1 calc R . .
O21 O 1.4179(5) 0.6454(5) 0.2142(5) 0.0365(14) Uani 1 1 d . . .
O22 O 1.7468(5) 0.4933(5) 0.1947(5) 0.0433(16) Uani 1 1 d . . .
O23 O 0.4856(5) 0.3270(6) 0.5476(6) 0.0520(18) Uani 1 1 d . . .
N22 N 1.0095(5) 0.5092(5) 0.3676(5) 0.0244(15) Uani 1 1 d . . .
O3 O 1.1589(6) 1.0014(5) -0.0600(6) 0.0530(18) Uani 1 1 d . . .
N1 N 1.0589(6) 0.3718(5) 0.1471(6) 0.0291(16) Uani 1 1 d . . .
N21 N 1.1141(6) 0.4545(6) 0.3480(6) 0.0317(17) Uani 1 1 d . . .
H21 H 1.1177 0.3775 0.3706 0.038 Uiso 1 1 calc R . .
O2 O 0.9816(7) -0.2466(5) 0.3207(6) 0.062(2) Uani 1 1 d . . .
O24 O 0.5781(6) 0.1632(6) 0.5653(7) 0.061(2) Uani 1 1 d . . .
O4 O 1.3222(6) 0.9231(5) -0.1103(6) 0.0564(19) Uani 1 1 d . . .
N3 N 1.2172(8) 0.9161(7) -0.0644(7) 0.046(2) Uani 1 1 d . . .
C39 C 0.8027(7) 0.5067(7) 0.4366(7) 0.032(2) Uani 1 1 d . . .
H39 H 0.8066 0.5875 0.4233 0.039 Uiso 1 1 calc R . .
N23 N 0.5789(7) 0.2702(7) 0.5392(7) 0.050(2) Uani 1 1 d . . .
C19 C 0.9943(7) 0.6806(7) 0.0915(7) 0.032(2) Uani 1 1 d . . .
H19 H 0.9144 0.6722 0.1281 0.038 Uiso 1 1 calc R . .
C10 C 1.0258(8) -0.0483(7) 0.2739(8) 0.041(2) Uani 1 1 d . . .
C14 C 1.0581(7) 0.5816(7) 0.0861(7) 0.0287(19) Uani 1 1 d . . .
C34 C 0.9072(6) 0.4479(6) 0.4124(6) 0.0237(18) Uani 1 1 d . . .
C16 C 1.2241(7) 0.7022(7) -0.0222(7) 0.034(2) Uani 1 1 d . . .
H16 H 1.3023 0.7113 -0.0626 0.041 Uiso 1 1 calc R . .
C38 C 0.6977(8) 0.4499(7) 0.4784(7) 0.034(2) Uani 1 1 d . . .
H38 H 0.6277 0.4906 0.4931 0.040 Uiso 1 1 calc R . .
C13 C 0.9963(7) 0.2787(7) 0.1987(7) 0.0291(19) Uani 1 1 d . . .
H13 H 0.9154 0.2839 0.2286 0.035 Uiso 1 1 calc R . .
C36 C 0.7915(7) 0.2701(7) 0.4782(7) 0.035(2) Uani 1 1 d . . .
H36 H 0.7865 0.1893 0.4917 0.042 Uiso 1 1 calc R . .
C29 C 1.4263(7) 0.5278(7) 0.2410(7) 0.032(2) Uani 1 1 d . . .
C18 C 1.0468(8) 0.7884(7) 0.0444(7) 0.037(2) Uani 1 1 d . . .
H18 H 1.0052 0.8546 0.0510 0.044 Uiso 1 1 calc R . .
C25 C 1.5402(8) 0.3510(8) 0.2545(8) 0.040(2) Uani 1 1 d . . .
H25 H 1.6146 0.3123 0.2481 0.048 Uiso 1 1 calc R . .
C26 C 1.4350(8) 0.2891(8) 0.2849(8) 0.045(2) Uani 1 1 d . . .
H26 H 1.4368 0.2081 0.2979 0.054 Uiso 1 1 calc R . .
C37 C 0.6926(7) 0.3298(7) 0.4999(7) 0.0290(19) Uani 1 1 d . . .
C2 C 0.7961(8) -0.0284(7) 0.3850(8) 0.041(2) Uani 1 1 d . . .
C15 C 1.1714(7) 0.5935(6) 0.0276(7) 0.031(2) Uani 1 1 d . . .
H15 H 1.2128 0.5269 0.0219 0.037 Uiso 1 1 calc R . .
C5 C 1.1456(9) -0.0548(8) 0.2380(9) 0.052(3) Uani 1 1 d . . .
H5 H 1.1795 -0.1290 0.2449 0.063 Uiso 1 1 calc R . .
C23 C 1.6333(7) 0.6622(7) 0.2005(8) 0.038(2) Uani 1 1 d . . .
H23A H 1.6261 0.6594 0.2781 0.046 Uiso 1 1 calc R . .
H23B H 1.7042 0.7099 0.1559 0.046 Uiso 1 1 calc R . .
C6 C 1.2170(8) 0.0417(8) 0.1929(8) 0.045(2) Uani 1 1 d . . .
H6 H 1.3000 0.0343 0.1709 0.054 Uiso 1 1 calc R . .
C7 C 1.1680(8) 0.1497(7) 0.1796(7) 0.038(2) Uani 1 1 d . . .
H7 H 1.2183 0.2167 0.1470 0.045 Uiso 1 1 calc R . .
C8 C 1.0487(7) 0.1646(7) 0.2115(7) 0.0295(19) Uani 1 1 d . . .
C30 C 1.5375(7) 0.4700(8) 0.2331(7) 0.035(2) Uani 1 1 d . . .
C22 C 1.5227(7) 0.7178(8) 0.1467(8) 0.040(2) Uani 1 1 d . . .
C9 C 0.9765(8) 0.0626(7) 0.2640(7) 0.036(2) Uani 1 1 d . . .
C33 C 1.2071(7) 0.5180(7) 0.2958(7) 0.033(2) Uani 1 1 d . . .
H33 H 1.2010 0.6013 0.2693 0.039 Uiso 1 1 calc R . .
C27 C 1.3263(8) 0.3447(7) 0.2967(7) 0.041(2) Uani 1 1 d . . .
H27 H 1.2544 0.3008 0.3185 0.049 Uiso 1 1 calc R . .
C17 C 1.1613(8) 0.8007(7) -0.0131(7) 0.038(2) Uani 1 1 d . . .
C35 C 0.8994(7) 0.3282(7) 0.4363(7) 0.036(2) Uani 1 1 d . . .
H35 H 0.9693 0.2862 0.4235 0.043 Uiso 1 1 calc R . .
C3 C 0.8161(9) -0.1266(7) 0.3457(9) 0.049(3) Uani 1 1 d . . .
H3A H 0.7803 -0.1995 0.4060 0.059 Uiso 1 1 calc R . .
H3B H 0.7743 -0.1070 0.2782 0.059 Uiso 1 1 calc R . .
C31 C 1.5312(9) 0.7273(9) 0.0244(8) 0.052(3) Uani 1 1 d . . .
H31A H 1.5392 0.6483 0.0247 0.078 Uiso 1 1 calc R . .
H31B H 1.6012 0.7742 -0.0207 0.078 Uiso 1 1 calc R . .
H31C H 1.4586 0.7655 -0.0085 0.078 Uiso 1 1 calc R . .
C28 C 1.3206(7) 0.4638(7) 0.2772(7) 0.036(2) Uani 1 1 d . . .
C12 C 0.6665(9) 0.0113(9) 0.3923(9) 0.057(3) Uani 1 1 d . . .
H12A H 0.6595 0.0757 0.4178 0.085 Uiso 1 1 calc R . .
H12B H 0.6171 -0.0548 0.4462 0.085 Uiso 1 1 calc R . .
H12C H 0.6391 0.0389 0.3174 0.085 Uiso 1 1 calc R . .
C24 C 1.6491(8) 0.5384(9) 0.2050(8) 0.042(2) Uani 1 1 d . . .
C32 C 1.4961(8) 0.8380(8) 0.1494(9) 0.049(3) Uani 1 1 d . . .
H32A H 1.4212 0.8694 0.1174 0.073 Uiso 1 1 calc R . .
H32B H 1.5617 0.8917 0.1048 0.073 Uiso 1 1 calc R . .
H32C H 1.4881 0.8304 0.2279 0.073 Uiso 1 1 calc R . .
C11 C 0.8443(10) -0.0588(8) 0.4977(9) 0.056(3) Uani 1 1 d . . .
H11A H 0.9278 -0.0853 0.4924 0.084 Uiso 1 1 calc R . .
H11B H 0.7961 -0.1218 0.5580 0.084 Uiso 1 1 calc R . .
H11C H 0.8399 0.0111 0.5148 0.084 Uiso 1 1 calc R . .
C4 C 0.9447(10) -0.1493(8) 0.3168(8) 0.048(3) Uani 1 1 d . . .
 
 
_geom_special_details
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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 C9 1.357(10) . ?
O1 C2 1.473(10) . ?
N2 C14 1.376(10) . ?
N2 N1 1.378(9) . ?
N2 H2 0.8800 . ?
O21 C29 1.357(9) . ?
O21 C22 1.478(9) . ?
O22 C24 1.219(10) . ?
O23 N23 1.246(9) . ?
N22 C34 1.347(9) . ?
N22 N21 1.369(8) . ?
O3 N3 1.229(10) . ?
N1 C13 1.276(10) . ?
N21 C33 1.287(10) . ?
N21 H21 0.8800 . ?
O2 C4 1.238(11) . ?
O24 N23 1.232(9) . ?
O4 N3 1.242(10) . ?
N3 C17 1.456(11) . ?
C39 C38 1.346(11) . ?
C39 C34 1.414(11) . ?
C39 H39 0.9500 . ?
N23 C37 1.444(10) . ?
C19 C18 1.362(11) . ?
C19 C14 1.408(11) . ?
C19 H19 0.9500 . ?
C10 C5 1.376(13) . ?
C10 C9 1.414(12) . ?
C10 C4 1.469(13) . ?
C14 C15 1.378(11) . ?
C34 C35 1.397(11) . ?
C16 C15 1.372(11) . ?
C16 C17 1.415(12) . ?
C16 H16 0.9500 . ?
C38 C37 1.406(11) . ?
C38 H38 0.9500 . ?
C13 C8 1.454(11) . ?
C13 H13 0.9500 . ?
C36 C37 1.362(11) . ?
C36 C35 1.381(11) . ?
C36 H36 0.9500 . ?
C29 C28 1.391(11) . ?
C29 C30 1.417(11) . ?
C18 C17 1.384(12) . ?
C18 H18 0.9500 . ?
C25 C26 1.377(12) . ?
C25 C30 1.389(12) . ?
C25 H25 0.9500 . ?
C26 C27 1.389(12) . ?
C26 H26 0.9500 . ?
C2 C3 1.500(12) . ?
C2 C12 1.515(13) . ?
C2 C11 1.528(14) . ?
C15 H15 0.9500 . ?
C5 C6 1.361(13) . ?
C5 H5 0.9500 . ?
C23 C22 1.502(12) . ?
C23 C24 1.517(13) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C6 C7 1.371(12) . ?
C6 H6 0.9500 . ?
C7 C8 1.376(11) . ?
C7 H7 0.9500 . ?
C8 C9 1.418(11) . ?
C30 C24 1.481(12) . ?
C22 C32 1.520(13) . ?
C22 C31 1.540(13) . ?
C33 C28 1.445(11) . ?
C33 H33 0.9500 . ?
C27 C28 1.396(12) . ?
C27 H27 0.9500 . ?
C35 H35 0.9500 . ?
C3 C4 1.485(14) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
 
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
C9 O1 C2 117.6(6) . . ?
C14 N2 N1 120.9(6) . . ?
C14 N2 H2 119.5 . . ?
N1 N2 H2 119.5 . . ?
C29 O21 C22 117.3(6) . . ?
C34 N22 N21 120.8(6) . . ?
C13 N1 N2 115.3(6) . . ?
C33 N21 N22 118.7(6) . . ?
C33 N21 H21 120.6 . . ?
N22 N21 H21 120.6 . . ?
O3 N3 O4 123.3(7) . . ?
O3 N3 C17 118.7(8) . . ?
O4 N3 C17 118.0(8) . . ?
C38 C39 C34 121.0(7) . . ?
C38 C39 H39 119.5 . . ?
C34 C39 H39 119.5 . . ?
O24 N23 O23 122.0(7) . . ?
O24 N23 C37 118.2(8) . . ?
O23 N23 C37 119.7(7) . . ?
C18 C19 C14 120.1(8) . . ?
C18 C19 H19 119.9 . . ?
C14 C19 H19 119.9 . . ?
C5 C10 C9 118.4(8) . . ?
C5 C10 C4 123.4(8) . . ?
C9 C10 C4 118.1(8) . . ?
N2 C14 C15 122.3(7) . . ?
N2 C14 C19 116.9(7) . . ?
C15 C14 C19 120.6(7) . . ?
N22 C34 C35 123.0(7) . . ?
N22 C34 C39 118.9(7) . . ?
C35 C34 C39 118.1(7) . . ?
C15 C16 C17 119.5(8) . . ?
C15 C16 H16 120.2 . . ?
C17 C16 H16 120.2 . . ?
C39 C38 C37 119.5(7) . . ?
C39 C38 H38 120.3 . . ?
C37 C38 H38 120.3 . . ?
N1 C13 C8 120.0(7) . . ?
N1 C13 H13 120.0 . . ?
C8 C13 H13 120.0 . . ?
C37 C36 C35 119.2(7) . . ?
C37 C36 H36 120.4 . . ?
C35 C36 H36 120.4 . . ?
O21 C29 C28 117.7(7) . . ?
O21 C29 C30 122.3(7) . . ?
C28 C29 C30 120.0(7) . . ?
C19 C18 C17 119.5(8) . . ?
C19 C18 H18 120.2 . . ?
C17 C18 H18 120.2 . . ?
C26 C25 C30 120.0(8) . . ?
C26 C25 H25 120.0 . . ?
C30 C25 H25 120.0 . . ?
C25 C26 C27 120.2(8) . . ?
C25 C26 H26 119.9 . . ?
C27 C26 H26 119.9 . . ?
C36 C37 C38 121.2(7) . . ?
C36 C37 N23 119.1(7) . . ?
C38 C37 N23 119.5(7) . . ?
O1 C2 C3 108.6(7) . . ?
O1 C2 C12 104.4(7) . . ?
C3 C2 C12 113.5(8) . . ?
O1 C2 C11 107.7(7) . . ?
C3 C2 C11 112.2(8) . . ?
C12 C2 C11 110.1(8) . . ?
C16 C15 C14 119.6(7) . . ?
C16 C15 H15 120.2 . . ?
C14 C15 H15 120.2 . . ?
C6 C5 C10 122.1(8) . . ?
C6 C5 H5 119.0 . . ?
C10 C5 H5 119.0 . . ?
C22 C23 C24 109.6(7) . . ?
C22 C23 H23A 109.7 . . ?
C24 C23 H23A 109.7 . . ?
C22 C23 H23B 109.7 . . ?
C24 C23 H23B 109.7 . . ?
H23A C23 H23B 108.2 . . ?
C5 C6 C7 119.3(9) . . ?
C5 C6 H6 120.3 . . ?
C7 C6 H6 120.3 . . ?
C6 C7 C8 122.5(8) . . ?
C6 C7 H7 118.8 . . ?
C8 C7 H7 118.8 . . ?
C7 C8 C9 117.6(7) . . ?
C7 C8 C13 122.8(7) . . ?
C9 C8 C13 119.5(7) . . ?
C25 C30 C29 119.9(7) . . ?
C25 C30 C24 121.5(7) . . ?
C29 C30 C24 118.6(8) . . ?
O21 C22 C23 109.0(7) . . ?
O21 C22 C32 104.8(7) . . ?
C23 C22 C32 112.0(8) . . ?
O21 C22 C31 108.9(7) . . ?
C23 C22 C31 111.7(7) . . ?
C32 C22 C31 110.2(8) . . ?
O1 C9 C10 122.3(7) . . ?
O1 C9 C8 117.8(7) . . ?
C10 C9 C8 119.9(8) . . ?
N21 C33 C28 120.7(7) . . ?
N21 C33 H33 119.7 . . ?
C28 C33 H33 119.7 . . ?
C26 C27 C28 121.3(8) . . ?
C26 C27 H27 119.4 . . ?
C28 C27 H27 119.4 . . ?
C18 C17 C16 120.5(7) . . ?
C18 C17 N3 119.6(8) . . ?
C16 C17 N3 119.9(8) . . ?
C36 C35 C34 120.9(8) . . ?
C36 C35 H35 119.5 . . ?
C34 C35 H35 119.5 . . ?
C4 C3 C2 113.3(8) . . ?
C4 C3 H3A 108.9 . . ?
C2 C3 H3A 108.9 . . ?
C4 C3 H3B 108.9 . . ?
C2 C3 H3B 108.9 . . ?
H3A C3 H3B 107.7 . . ?
C22 C31 H31A 109.5 . . ?
C22 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C22 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C28 C27 118.6(8) . . ?
C29 C28 C33 121.3(7) . . ?
C27 C28 C33 120.1(7) . . ?
C2 C12 H12A 109.5 . . ?
C2 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C2 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O22 C24 C30 121.1(9) . . ?
O22 C24 C23 123.1(8) . . ?
C30 C24 C23 115.6(7) . . ?
C22 C32 H32A 109.5 . . ?
C22 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C22 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C2 C11 H11A 109.5 . . ?
C2 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C2 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O2 C4 C10 120.8(9) . . ?
O2 C4 C3 122.0(9) . . ?
C10 C4 C3 117.1(8) . . ?
 
_diffrn_measured_fraction_theta_max    0.967
_diffrn_reflns_theta_full              25.03
_diffrn_measured_fraction_theta_full   0.967
_refine_diff_density_max    0.457
_refine_diff_density_min   -0.616
_refine_diff_density_rms    0.105
