 
data_s92
 
_audit_creation_method            SHELXL-97
_chemical_name_systematic
;
 ?
;
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
 'C29 H53 Br N2 O'
_chemical_formula_weight          525.64
 
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'
 'Br'  'Br'  -0.2901   2.4595
 '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                    8.8185(2)
_cell_length_b                    9.1331(2)
_cell_length_c                    19.1308(4)
_cell_angle_alpha                 84.3970(10)
_cell_angle_beta                  79.0780(10)
_cell_angle_gamma                 77.7290(10)
_cell_volume                      1475.68(6)
_cell_formula_units_Z             2
_cell_measurement_temperature     120(2)
_cell_measurement_reflns_used     15160
_cell_measurement_theta_min       2.91
_cell_measurement_theta_max       27.48
 
_exptl_crystal_description        blade
_exptl_crystal_colour             colourless
_exptl_crystal_size_max           0.44
_exptl_crystal_size_mid           0.16
_exptl_crystal_size_min           0.04
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     1.183
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              568
_exptl_absorpt_coefficient_mu     1.415
_exptl_absorpt_correction_type    multi-scan
_exptl_absorpt_correction_T_min   0.5749
_exptl_absorpt_correction_T_max   0.9456
_exptl_absorpt_process_details    'SORTAV (Blessing, 1997)'
 
_exptl_special_details
;
 ?
;
 
_diffrn_ambient_temperature       120(2)
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            MoK\a
_diffrn_radiation_source          'Enraf Nonius FR591 rotating anode'
_diffrn_radiation_monochromator   graphite 
_diffrn_measurement_device_type   'Enraf Nonius KappaCCD area detector'
_diffrn_measurement_method        'ω and φ scans to fill Ewald sphere'
_diffrn_detector_area_resol_mean  '9.091 pixels/mm'
_diffrn_standards_number          'n/a'
_diffrn_standards_interval_count  'n/a'
_diffrn_standards_interval_time   'n/a'
_diffrn_standards_decay_%         'n/a'
_diffrn_reflns_number             20104
_diffrn_reflns_av_R_equivalents   0.0701
_diffrn_reflns_av_sigmaI/netI     0.0545
_diffrn_reflns_limit_h_min        -11
_diffrn_reflns_limit_h_max        11
_diffrn_reflns_limit_k_min        -11
_diffrn_reflns_limit_k_max        11
_diffrn_reflns_limit_l_min        -24
_diffrn_reflns_limit_l_max        24
_diffrn_reflns_theta_min          2.96
_diffrn_reflns_theta_max          27.49
_reflns_number_total              6555
_reflns_number_gt                 5755
_reflns_threshold_expression      >2σ(I)
 
_computing_data_collection        
;
'DENZO (Otwinowski and Minor, 1997) & COLLECT (Hooft, 1998) '
;
_computing_cell_refinement        'DENZO and COLLECT'
_computing_data_reduction         'DENZO and COLLECT'
_computing_structure_solution     'SHELXS-97 (Sheldrick, 2008)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 2008)' 
_computing_molecular_graphics     ?
_computing_publication_material   SHELXL-97
 
_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)+(0.0317P)²+2.4720P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary      direct
_atom_sites_solution_secondary    difmap
_atom_sites_solution_hydrogens    geom
_refine_ls_hydrogen_treatment     mixed
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        ?
_refine_ls_number_reflns          6555
_refine_ls_number_parameters      306
_refine_ls_number_restraints      3
_refine_ls_R_factor_all           0.0558
_refine_ls_R_factor_gt            0.0465
_refine_ls_wR_factor_ref          0.1137
_refine_ls_wR_factor_gt           0.1083
_refine_ls_goodness_of_fit_ref    1.048
_refine_ls_restrained_S_all       1.049
_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
C1 C 0.9210(4) 0.0084(3) 0.75109(14) 0.0297(6) Uani 1 1 d . . .
H1A H 0.8519 -0.0602 0.7469 0.045 Uiso 1 1 calc R . .
H1B H 0.9045 0.0351 0.8007 0.045 Uiso 1 1 calc R . .
H1C H 1.0311 -0.0409 0.7364 0.045 Uiso 1 1 calc R . .
C2 C 0.8829(3) 0.1499(3) 0.70333(14) 0.0240(5) Uani 1 1 d . . .
H2A H 0.7717 0.1994 0.7187 0.029 Uiso 1 1 calc R . .
H2B H 0.9503 0.2202 0.7092 0.029 Uiso 1 1 calc R . .
C3 C 0.9078(3) 0.1183(3) 0.62496(13) 0.0198(5) Uani 1 1 d . . .
H3A H 0.8403 0.0478 0.6193 0.024 Uiso 1 1 calc R . .
H3B H 1.0188 0.0681 0.6099 0.024 Uiso 1 1 calc R . .
C4 C 0.8708(3) 0.2581(3) 0.57580(13) 0.0197(5) Uani 1 1 d . . .
H4A H 0.9380 0.3288 0.5814 0.024 Uiso 1 1 calc R . .
H4B H 0.7596 0.3081 0.5906 0.024 Uiso 1 1 calc R . .
C5 C 0.8971(3) 0.2243(3) 0.49722(13) 0.0210(5) Uani 1 1 d . . .
H5A H 0.8289 0.1545 0.4917 0.025 Uiso 1 1 calc R . .
H5B H 1.0080 0.1729 0.4827 0.025 Uiso 1 1 calc R . .
C6 C 0.8625(3) 0.3639(3) 0.44729(13) 0.0206(5) Uani 1 1 d . . .
H6A H 0.7515 0.4151 0.4614 0.025 Uiso 1 1 calc R . .
H6B H 0.9304 0.4340 0.4528 0.025 Uiso 1 1 calc R . .
C7 C 0.8904(3) 0.3275(3) 0.36905(13) 0.0216(5) Uani 1 1 d . . .
H7A H 1.0006 0.2736 0.3555 0.026 Uiso 1 1 calc R . .
H7B H 0.8205 0.2593 0.3636 0.026 Uiso 1 1 calc R . .
C8 C 0.8608(3) 0.4656(3) 0.31811(13) 0.0203(5) Uani 1 1 d . . .
H8A H 0.9329 0.5325 0.3224 0.024 Uiso 1 1 calc R . .
H8B H 0.7515 0.5211 0.3322 0.024 Uiso 1 1 calc R . .
C9 C 0.8852(3) 0.4261(3) 0.24021(13) 0.0209(5) Uani 1 1 d . . .
H9A H 0.9919 0.3640 0.2273 0.025 Uiso 1 1 calc R . .
H9B H 0.8078 0.3652 0.2353 0.025 Uiso 1 1 calc R . .
C10 C 0.8674(3) 0.5640(3) 0.18810(13) 0.0177(5) Uani 1 1 d . . .
H10A H 0.9471 0.6232 0.1919 0.021 Uiso 1 1 calc R . .
H10B H 0.7620 0.6278 0.2020 0.021 Uiso 1 1 calc R . .
C11 C 0.8866(3) 0.5253(3) 0.11046(13) 0.0167(5) Uani 1 1 d . . .
H11A H 0.8898 0.6177 0.0789 0.020 Uiso 1 1 calc R . .
H11B H 0.9877 0.4542 0.0975 0.020 Uiso 1 1 calc R . .
C12 C 0.7622(3) 0.3122(3) 0.09286(12) 0.0153(5) Uani 1 1 d . . .
H12 H 0.8542 0.2358 0.0922 0.018 Uiso 1 1 calc R . .
C13 C 0.6025(3) 0.5346(3) 0.09815(12) 0.0133(4) Uani 1 1 d . . .
C14 C 0.5343(3) 0.6871(3) 0.10139(13) 0.0171(5) Uani 1 1 d . . .
H14 H 0.5936 0.7602 0.1059 0.020 Uiso 1 1 calc R . .
C15 C 0.3759(3) 0.7254(3) 0.09764(13) 0.0187(5) Uani 1 1 d . . .
H15 H 0.3246 0.8278 0.0999 0.022 Uiso 1 1 calc R . .
C16 C 0.2878(3) 0.6172(3) 0.09049(13) 0.0178(5) Uani 1 1 d . . .
H16 H 0.1789 0.6489 0.0883 0.021 Uiso 1 1 calc R . .
C17 C 0.3557(3) 0.4660(3) 0.08664(13) 0.0165(5) Uani 1 1 d . . .
H17 H 0.2969 0.3930 0.0815 0.020 Uiso 1 1 calc R . .
C18 C 0.5154(3) 0.4276(2) 0.09085(12) 0.0138(4) Uani 1 1 d . . .
C19 C 0.5791(3) 0.1428(3) 0.08225(13) 0.0172(5) Uani 1 1 d . . .
H19A H 0.6756 0.0697 0.0643 0.021 Uiso 1 1 calc R . .
H19B H 0.5063 0.1541 0.0477 0.021 Uiso 1 1 calc R . .
C20 C 0.5016(3) 0.0837(3) 0.15421(13) 0.0174(5) Uani 1 1 d . . .
H20A H 0.4609 -0.0058 0.1471 0.021 Uiso 1 1 calc R . .
H20B H 0.4103 0.1612 0.1734 0.021 Uiso 1 1 calc R . .
C21 C 0.6103(3) 0.0414(3) 0.20930(13) 0.0200(5) Uani 1 1 d . . .
H21A H 0.7080 -0.0266 0.1883 0.024 Uiso 1 1 calc R . .
H21B H 0.6398 0.1331 0.2216 0.024 Uiso 1 1 calc R . .
C22 C 0.5336(3) -0.0356(3) 0.27704(14) 0.0211(5) Uani 1 1 d . . .
H22A H 0.5068 -0.1285 0.2644 0.025 Uiso 1 1 calc R . .
H22B H 0.4338 0.0314 0.2967 0.025 Uiso 1 1 calc R . .
C23 C 0.6356(3) -0.0761(3) 0.33488(14) 0.0223(5) Uani 1 1 d . . .
H23A H 0.7350 -0.1442 0.3158 0.027 Uiso 1 1 calc R . .
H23B H 0.6628 0.0163 0.3478 0.027 Uiso 1 1 calc R . .
C24 C 0.5542(3) -0.1517(3) 0.40159(14) 0.0227(5) Uani 1 1 d . . .
H24A H 0.5287 -0.2448 0.3885 0.027 Uiso 1 1 calc R . .
H24B H 0.4536 -0.0843 0.4197 0.027 Uiso 1 1 calc R . .
C25 C 0.6511(3) -0.1915(3) 0.46149(14) 0.0226(5) Uani 1 1 d . . .
H25A H 0.7511 -0.2605 0.4439 0.027 Uiso 1 1 calc R . .
H25B H 0.6777 -0.0989 0.4746 0.027 Uiso 1 1 calc R . .
C26 C 0.5649(3) -0.2651(3) 0.52770(14) 0.0234(5) Uani 1 1 d . . .
H26A H 0.5377 -0.3570 0.5143 0.028 Uiso 1 1 calc R . .
H26B H 0.4651 -0.1957 0.5451 0.028 Uiso 1 1 calc R . .
C27 C 0.6590(3) -0.3068(3) 0.58838(14) 0.0226(5) Uani 1 1 d . . .
H27A H 0.6859 -0.2149 0.6021 0.027 Uiso 1 1 calc R . .
H27B H 0.7589 -0.3762 0.5712 0.027 Uiso 1 1 calc R . .
C28 C 0.5707(3) -0.3806(3) 0.65405(15) 0.0281(6) Uani 1 1 d . . .
H28A H 0.4714 -0.3107 0.6715 0.034 Uiso 1 1 calc R . .
H28B H 0.5429 -0.4719 0.6402 0.034 Uiso 1 1 calc R . .
C29 C 0.6655(4) -0.4236(3) 0.71439(15) 0.0341(7) Uani 1 1 d . . .
H29A H 0.7637 -0.4936 0.6976 0.051 Uiso 1 1 calc R . .
H29B H 0.6037 -0.4717 0.7547 0.051 Uiso 1 1 calc R . .
H29C H 0.6901 -0.3333 0.7297 0.051 Uiso 1 1 calc R . .
Br1 Br 0.17116(3) 0.15755(3) 0.046917(16) 0.02553(9) Uani 1 1 d . . .
N1 N 0.7565(2) 0.4578(2) 0.09909(10) 0.0147(4) Uani 1 1 d . . .
N2 N 0.6208(2) 0.2894(2) 0.08768(10) 0.0141(4) Uani 1 1 d . . .
O1 O 0.0365(3) 0.1136(3) -0.09404(13) 0.0404(5) Uani 1 1 d D . .
H20 H -0.027(4) 0.049(4) -0.086(2) 0.061 Uiso 1 1 d D . .
H10 H 0.063(5) 0.121(5) -0.0526(14) 0.061 Uiso 1 1 d 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
C1 C2 1.523(4) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.521(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.525(3) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.529(3) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.529(3) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.528(3) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.524(3) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.532(3) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.528(3) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.530(3) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 N1 1.471(3) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 N2 1.330(3) . ?
C12 N1 1.336(3) . ?
C12 H12 0.9500 . ?
C13 N1 1.393(3) . ?
C13 C18 1.397(3) . ?
C13 C14 1.397(3) . ?
C14 C15 1.380(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.411(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.387(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.393(3) . ?
C17 H17 0.9500 . ?
C18 N2 1.399(3) . ?
C19 N2 1.479(3) . ?
C19 C20 1.520(4) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.525(3) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.524(4) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.525(4) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.520(4) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.528(4) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.523(4) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.525(4) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.525(4) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.524(4) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
O1 H20 0.887(18) . ?
O1 H10 0.879(18) . ?
 
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
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C3 C2 C1 112.8(2) . . ?
C3 C2 H2A 109.0 . . ?
C1 C2 H2A 109.0 . . ?
C3 C2 H2B 109.0 . . ?
C1 C2 H2B 109.0 . . ?
H2A C2 H2B 107.8 . . ?
C2 C3 C4 114.0(2) . . ?
C2 C3 H3A 108.8 . . ?
C4 C3 H3A 108.8 . . ?
C2 C3 H3B 108.8 . . ?
C4 C3 H3B 108.8 . . ?
H3A C3 H3B 107.7 . . ?
C3 C4 C5 113.3(2) . . ?
C3 C4 H4A 108.9 . . ?
C5 C4 H4A 108.9 . . ?
C3 C4 H4B 108.9 . . ?
C5 C4 H4B 108.9 . . ?
H4A C4 H4B 107.7 . . ?
C4 C5 C6 113.8(2) . . ?
C4 C5 H5A 108.8 . . ?
C6 C5 H5A 108.8 . . ?
C4 C5 H5B 108.8 . . ?
C6 C5 H5B 108.8 . . ?
H5A C5 H5B 107.7 . . ?
C7 C6 C5 112.9(2) . . ?
C7 C6 H6A 109.0 . . ?
C5 C6 H6A 109.0 . . ?
C7 C6 H6B 109.0 . . ?
C5 C6 H6B 109.0 . . ?
H6A C6 H6B 107.8 . . ?
C8 C7 C6 113.7(2) . . ?
C8 C7 H7A 108.8 . . ?
C6 C7 H7A 108.8 . . ?
C8 C7 H7B 108.8 . . ?
C6 C7 H7B 108.8 . . ?
H7A C7 H7B 107.7 . . ?
C7 C8 C9 112.8(2) . . ?
C7 C8 H8A 109.0 . . ?
C9 C8 H8A 109.0 . . ?
C7 C8 H8B 109.0 . . ?
C9 C8 H8B 109.0 . . ?
H8A C8 H8B 107.8 . . ?
C10 C9 C8 113.2(2) . . ?
C10 C9 H9A 108.9 . . ?
C8 C9 H9A 108.9 . . ?
C10 C9 H9B 108.9 . . ?
C8 C9 H9B 108.9 . . ?
H9A C9 H9B 107.7 . . ?
C9 C10 C11 113.4(2) . . ?
C9 C10 H10A 108.9 . . ?
C11 C10 H10A 108.9 . . ?
C9 C10 H10B 108.9 . . ?
C11 C10 H10B 108.9 . . ?
H10A C10 H10B 107.7 . . ?
N1 C11 C10 111.48(19) . . ?
N1 C11 H11A 109.3 . . ?
C10 C11 H11A 109.3 . . ?
N1 C11 H11B 109.3 . . ?
C10 C11 H11B 109.3 . . ?
H11A C11 H11B 108.0 . . ?
N2 C12 N1 110.4(2) . . ?
N2 C12 H12 124.8 . . ?
N1 C12 H12 124.8 . . ?
N1 C13 C18 106.66(19) . . ?
N1 C13 C14 131.5(2) . . ?
C18 C13 C14 121.8(2) . . ?
C15 C14 C13 116.1(2) . . ?
C15 C14 H14 122.0 . . ?
C13 C14 H14 122.0 . . ?
C14 C15 C16 122.1(2) . . ?
C14 C15 H15 119.0 . . ?
C16 C15 H15 119.0 . . ?
C17 C16 C15 121.8(2) . . ?
C17 C16 H16 119.1 . . ?
C15 C16 H16 119.1 . . ?
C16 C17 C18 115.9(2) . . ?
C16 C17 H17 122.0 . . ?
C18 C17 H17 122.0 . . ?
C17 C18 C13 122.2(2) . . ?
C17 C18 N2 131.5(2) . . ?
C13 C18 N2 106.3(2) . . ?
N2 C19 C20 111.15(19) . . ?
N2 C19 H19A 109.4 . . ?
C20 C19 H19A 109.4 . . ?
N2 C19 H19B 109.4 . . ?
C20 C19 H19B 109.4 . . ?
H19A C19 H19B 108.0 . . ?
C19 C20 C21 114.4(2) . . ?
C19 C20 H20A 108.7 . . ?
C21 C20 H20A 108.7 . . ?
C19 C20 H20B 108.7 . . ?
C21 C20 H20B 108.7 . . ?
H20A C20 H20B 107.6 . . ?
C22 C21 C20 112.2(2) . . ?
C22 C21 H21A 109.2 . . ?
C20 C21 H21A 109.2 . . ?
C22 C21 H21B 109.2 . . ?
C20 C21 H21B 109.2 . . ?
H21A C21 H21B 107.9 . . ?
C21 C22 C23 114.4(2) . . ?
C21 C22 H22A 108.7 . . ?
C23 C22 H22A 108.7 . . ?
C21 C22 H22B 108.7 . . ?
C23 C22 H22B 108.7 . . ?
H22A C22 H22B 107.6 . . ?
C24 C23 C22 112.7(2) . . ?
C24 C23 H23A 109.1 . . ?
C22 C23 H23A 109.1 . . ?
C24 C23 H23B 109.1 . . ?
C22 C23 H23B 109.1 . . ?
H23A C23 H23B 107.8 . . ?
C23 C24 C25 114.4(2) . . ?
C23 C24 H24A 108.7 . . ?
C25 C24 H24A 108.7 . . ?
C23 C24 H24B 108.7 . . ?
C25 C24 H24B 108.7 . . ?
H24A C24 H24B 107.6 . . ?
C26 C25 C24 112.8(2) . . ?
C26 C25 H25A 109.0 . . ?
C24 C25 H25A 109.0 . . ?
C26 C25 H25B 109.0 . . ?
C24 C25 H25B 109.0 . . ?
H25A C25 H25B 107.8 . . ?
C25 C26 C27 114.1(2) . . ?
C25 C26 H26A 108.7 . . ?
C27 C26 H26A 108.7 . . ?
C25 C26 H26B 108.7 . . ?
C27 C26 H26B 108.7 . . ?
H26A C26 H26B 107.6 . . ?
C26 C27 C28 113.2(2) . . ?
C26 C27 H27A 108.9 . . ?
C28 C27 H27A 108.9 . . ?
C26 C27 H27B 108.9 . . ?
C28 C27 H27B 108.9 . . ?
H27A C27 H27B 107.8 . . ?
C29 C28 C27 113.2(3) . . ?
C29 C28 H28A 108.9 . . ?
C27 C28 H28A 108.9 . . ?
C29 C28 H28B 108.9 . . ?
C27 C28 H28B 108.9 . . ?
H28A C28 H28B 107.8 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C12 N1 C13 108.28(19) . . ?
C12 N1 C11 126.3(2) . . ?
C13 N1 C11 125.23(19) . . ?
C12 N2 C18 108.34(19) . . ?
C12 N2 C19 126.32(19) . . ?
C18 N2 C19 125.30(19) . . ?
H20 O1 H10 106(3) . . ?
 
_diffrn_measured_fraction_theta_max    0.967
_diffrn_reflns_theta_full              27.49
_diffrn_measured_fraction_theta_full   0.967
_refine_diff_density_max    1.257
_refine_diff_density_min   -1.096
_refine_diff_density_rms    0.078
