 
data_dimethoxy-cyclohexyl-N-oxide
 
_audit_creation_method            'SHELXL-2017/1'
_shelx_SHELXL_version_number      '2017/1'
_chemical_name_systematic         ?
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
 'C15 H20 N2 O3' 
_chemical_formula_weight          276.33

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       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                    8.322(2)
_cell_length_b                    17.969(4)
_cell_length_c                    18.785(4)
_cell_angle_alpha                 90
_cell_angle_beta                  93.483(4)
_cell_angle_gamma                 90
_cell_volume                      2803.8(12)
_cell_formula_units_Z             8
_cell_measurement_temperature     93(2)
_cell_measurement_reflns_used      8999
_cell_measurement_theta_min        2.17
_cell_measurement_theta_max       28.76
 
_exptl_crystal_description       'block'
_exptl_crystal_colour            'colourless'
_exptl_crystal_density_meas       ?
_exptl_crystal_density_method     ?
_exptl_crystal_density_diffrn     1.309          
_exptl_crystal_F_000              1184
_exptl_transmission_factor_min    ?
_exptl_transmission_factor_max    ?
_exptl_crystal_size_max           0.379
_exptl_crystal_size_mid           0.358
_exptl_crystal_size_min           0.316
_exptl_absorpt_coefficient_mu     0.092
_shelx_estimated_absorpt_T_min    0.966
_shelx_estimated_absorpt_T_max    0.972
_exptl_absorpt_correction_type    'multi-scan'
_exptl_absorpt_correction_T_min   0.5795
_exptl_absorpt_correction_T_max   0.7457
_exptl_absorpt_process_details    ?
_exptl_absorpt_special_details    ?
_diffrn_ambient_temperature       93(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             24739
_diffrn_reflns_av_unetI/netI      0.0356
_diffrn_reflns_av_R_equivalents   0.0480
_diffrn_reflns_limit_h_min        -10
_diffrn_reflns_limit_h_max        10
_diffrn_reflns_limit_k_min        -23
_diffrn_reflns_limit_k_max        23
_diffrn_reflns_limit_l_min        -24
_diffrn_reflns_limit_l_max        24
_diffrn_reflns_theta_min          1.570
_diffrn_reflns_theta_max          29.191
_diffrn_reflns_theta_full         25.000
_diffrn_measured_fraction_theta_max   0.710
_diffrn_measured_fraction_theta_full  0.839
_diffrn_reflns_Laue_measured_fraction_max    0.710
_diffrn_reflns_Laue_measured_fraction_full   0.839
_diffrn_reflns_point_group_measured_fraction_max   0.710
_diffrn_reflns_point_group_measured_fraction_full  0.839
_reflns_number_total              5393
_reflns_number_gt                 4313
_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)+(0.1388P)²+2.5707P] 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          5393
_refine_ls_number_parameters      365
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.0770
_refine_ls_R_factor_gt            0.0593
_refine_ls_wR_factor_ref          0.2312
_refine_ls_wR_factor_gt           0.1819
_refine_ls_goodness_of_fit_ref    1.061
_refine_ls_restrained_S_all       1.061
_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
C1 C 0.4424(2) 0.53015(11) 0.39684(10) 0.0172(4) Uani 1 1 d . . . . .
C2 C 0.4343(3) 0.60837(11) 0.40712(11) 0.0179(4) Uani 1 1 d . . . . .
H2 H 0.337745 0.635423 0.396452 0.021 Uiso 1 1 calc R U . . .
C3 C 0.5674(3) 0.64166(11) 0.43222(10) 0.0176(4) Uani 1 1 d . . . . .
C4 C 0.7107(2) 0.59931(11) 0.44674(11) 0.0177(4) Uani 1 1 d . . . . .
C5 C 0.7163(3) 0.52345(11) 0.43768(11) 0.0190(4) Uani 1 1 d . . . . .
H5 H 0.813250 0.496706 0.448338 0.023 Uiso 1 1 calc R U . . .
C6 C 0.5781(2) 0.48695(11) 0.41276(11) 0.0174(4) Uani 1 1 d . . . . .
C7 C 0.5394(3) 0.41287(11) 0.39895(11) 0.0188(4) Uani 1 1 d . . . . .
H7 H 0.609114 0.371159 0.404822 0.023 Uiso 1 1 calc R U . . .
C8 C 0.3053(2) 0.35139(11) 0.33986(11) 0.0183(4) Uani 1 1 d . . . . .
H8 H 0.187193 0.362082 0.336946 0.022 Uiso 1 1 calc R U . . .
C9 C 0.3328(3) 0.27659(12) 0.37661(12) 0.0211(5) Uani 1 1 d . . . . .
H9A H 0.450057 0.267477 0.383461 0.025 Uiso 1 1 calc R U . . .
H9B H 0.288716 0.278614 0.424349 0.025 Uiso 1 1 calc R U . . .
C10 C 0.2565(3) 0.21303(12) 0.33565(12) 0.0240(5) Uani 1 1 d . . . . .
H10A H 0.137945 0.218713 0.333032 0.029 Uiso 1 1 calc R U . . .
H10B H 0.283864 0.165622 0.360350 0.029 Uiso 1 1 calc R U . . .
C11 C 0.3188(3) 0.21125(12) 0.25762(12) 0.0241(5) Uani 1 1 d . . . . .
H11A H 0.435554 0.200201 0.259920 0.029 Uiso 1 1 calc R U . . .
H11B H 0.262157 0.171668 0.229331 0.029 Uiso 1 1 calc R U . . .
C12 C 0.2875(3) 0.28617(12) 0.22226(12) 0.0223(5) Uani 1 1 d . . . . .
H12A H 0.326737 0.284514 0.173579 0.027 Uiso 1 1 calc R U . . .
H12B H 0.169829 0.294783 0.217576 0.027 Uiso 1 1 calc R U . . .
C13 C 0.3651(3) 0.35009(12) 0.26126(11) 0.0201(4) Uani 1 1 d . . . . .
H13A H 0.335654 0.397242 0.236521 0.024 Uiso 1 1 calc R U . . .
H13B H 0.483667 0.344746 0.262845 0.024 Uiso 1 1 calc R U . . .
C14 C 0.9703(3) 0.60338(12) 0.49400(12) 0.0219(5) Uani 1 1 d . . . . .
H14A H 0.942165 0.567034 0.530099 0.033 Uiso 1 1 calc R U . . .
H14B H 1.050249 0.638316 0.515002 0.033 Uiso 1 1 calc R U . . .
H14C H 1.015243 0.577404 0.453868 0.033 Uiso 1 1 calc R U . . .
C15 C 0.4373(3) 0.75953(12) 0.44140(13) 0.0238(5) Uani 1 1 d . . . . .
H15A H 0.393344 0.759778 0.391801 0.036 Uiso 1 1 calc R U . . .
H15B H 0.462033 0.810626 0.456652 0.036 Uiso 1 1 calc R U . . .
H15C H 0.357836 0.738153 0.471982 0.036 Uiso 1 1 calc R U . . .
C16 C 0.8278(2) 0.27859(11) 0.27123(11) 0.0181(4) Uani 1 1 d . . . . .
C17 C 0.8466(3) 0.35682(11) 0.26521(12) 0.0197(4) Uani 1 1 d . . . . .
H17 H 0.828994 0.389371 0.303813 0.024 Uiso 1 1 calc R U . . .
C18 C 0.8929(2) 0.38373(11) 0.19886(12) 0.0191(4) Uani 1 1 d . . . . .
C19 C 0.9327(2) 0.33389(12) 0.13932(11) 0.0195(4) Uani 1 1 d . . . . .
C20 C 0.9146(2) 0.25819(12) 0.14578(11) 0.0192(4) Uani 1 1 d . . . . .
H20 H 0.938831 0.225680 0.108020 0.023 Uiso 1 1 calc R U . . .
C21 C 0.8564(2) 0.22868(11) 0.21309(11) 0.0186(4) Uani 1 1 d . . . . .
C22 C 0.8159(3) 0.15788(12) 0.23881(11) 0.0205(4) Uani 1 1 d . . . . .
H22 H 0.821220 0.112485 0.213148 0.025 Uiso 1 1 calc R U . . .
C23 C 0.6963(3) 0.11080(11) 0.36018(11) 0.0200(4) Uani 1 1 d . . . . .
H23 H 0.622693 0.138048 0.391291 0.024 Uiso 1 1 calc R U . . .
C24 C 0.6045(3) 0.05064(12) 0.32153(12) 0.0218(5) Uani 1 1 d . . . . .
H24A H 0.677425 0.021788 0.292270 0.026 Uiso 1 1 calc R U . . .
H24B H 0.518853 0.072698 0.289240 0.026 Uiso 1 1 calc R U . . .
C25 C 0.5262(3) -0.00302(12) 0.37724(12) 0.0229(5) Uani 1 1 d . . . . .
H25A H 0.453055 0.025790 0.406467 0.027 Uiso 1 1 calc R U . . .
H25B H 0.462257 -0.042141 0.351465 0.027 Uiso 1 1 calc R U . . .
C26 C 0.6529(3) -0.03726(12) 0.42330(13) 0.0253(5) Uani 1 1 d . . . . .
H26A H 0.722531 -0.068501 0.394573 0.030 Uiso 1 1 calc R U . . .
H26B H 0.604801 -0.069351 0.459185 0.030 Uiso 1 1 calc R U . . .
C27 C 0.7497(3) 0.02273(13) 0.45945(12) 0.0256(5) Uani 1 1 d . . . . .
H27A H 0.836897 0.000058 0.490405 0.031 Uiso 1 1 calc R U . . .
H27B H 0.680070 0.051628 0.490235 0.031 Uiso 1 1 calc R U . . .
C28 C 0.8260(3) 0.07720(12) 0.40469(12) 0.0224(5) Uani 1 1 d . . . . .
H28A H 0.889214 0.116385 0.430697 0.027 Uiso 1 1 calc R U . . .
H28B H 0.898969 0.049305 0.374667 0.027 Uiso 1 1 calc R U . . .
C29 C 1.0704(3) 0.32234(12) 0.02523(12) 0.0233(5) Uani 1 1 d . . . . .
H29A H 1.151799 0.290461 0.049671 0.035 Uiso 1 1 calc R U . . .
H29B H 1.121841 0.354487 -0.008851 0.035 Uiso 1 1 calc R U . . .
H29C H 0.988973 0.291264 -0.000245 0.035 Uiso 1 1 calc R U . . .
C30 C 0.8690(3) 0.50838(12) 0.24032(13) 0.0268(5) Uani 1 1 d . . . . .
H30A H 0.760002 0.497501 0.254408 0.040 Uiso 1 1 calc R U . . .
H30B H 0.873898 0.559874 0.223391 0.040 Uiso 1 1 calc R U . . .
H30C H 0.945890 0.501708 0.281440 0.040 Uiso 1 1 calc R U . . .
N1 N 0.3285(2) 0.48413(9) 0.37349(9) 0.0174(4) Uani 1 1 d . . . . .
N2 N 0.3869(2) 0.41220(9) 0.37612(9) 0.0178(4) Uani 1 1 d . . . . .
N3 N 0.7775(2) 0.23887(10) 0.32924(10) 0.0192(4) Uani 1 1 d . . . . .
N4 N 0.7661(2) 0.16543(9) 0.30888(10) 0.0190(4) Uani 1 1 d . . . . .
O1 O 0.18386(18) 0.49910(8) 0.35273(8) 0.0231(4) Uani 1 1 d . . . . .
O2 O 0.83302(18) 0.64224(8) 0.46994(8) 0.0208(4) Uani 1 1 d . . . . .
O3 O 0.58067(18) 0.71592(8) 0.44690(8) 0.0207(4) Uani 1 1 d . . . . .
O4 O 0.74345(19) 0.26025(9) 0.39543(8) 0.0226(4) Uani 1 1 d . . . . .
O5 O 0.99198(19) 0.36924(8) 0.07869(8) 0.0221(4) Uani 1 1 d . . . . .
O6 O 0.9098(2) 0.45753(8) 0.18294(9) 0.0242(4) Uani 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
C1 N1 1.313(3) . ?
C1 C6 1.388(3) . ?
C1 C2 1.421(3) . ?
C2 C3 1.320(3) . ?
C2 H2 0.9500 . ?
C3 O3 1.366(2) . ?
C3 C4 1.427(3) . ?
C4 O2 1.330(2) . ?
C4 C5 1.375(3) . ?
C5 C6 1.381(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.390(3) . ?
C7 N2 1.315(3) . ?
C7 H7 0.9500 . ?
C8 N2 1.436(2) . ?
C8 C9 1.522(3) . ?
C8 C13 1.587(3) . ?
C8 H8 1.0000 . ?
C9 C10 1.497(3) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.585(3) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.517(3) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.488(3) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 O2 1.391(2) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 O3 1.426(2) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 N3 1.388(3) . ?
C16 C17 1.420(3) . ?
C16 C21 1.444(3) . ?
C17 C18 1.412(3) . ?
C17 H17 0.9500 . ?
C18 O6 1.368(2) . ?
C18 C19 1.486(3) . ?
C19 C20 1.375(3) . ?
C19 O5 1.419(3) . ?
C20 C21 1.479(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.409(3) . ?
C22 N4 1.410(3) . ?
C22 H22 0.9500 . ?
C23 C28 1.455(3) . ?
C23 C24 1.487(3) . ?
C23 N4 1.516(3) . ?
C23 H23 1.0000 . ?
C24 C25 1.591(3) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.459(3) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.485(3) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.581(3) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 O5 1.491(3) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 O6 1.469(3) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
N1 O1 1.271(2) . ?
N1 N2 1.381(2) . ?
N3 O4 1.348(2) . ?
N3 N4 1.376(2) . ?
 
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 C1 C6 106.32(18) . . ?
N1 C1 C2 128.99(19) . . ?
C6 C1 C2 124.66(18) . . ?
C3 C2 C1 116.81(19) . . ?
C3 C2 H2 121.6 . . ?
C1 C2 H2 121.6 . . ?
C2 C3 O3 124.80(19) . . ?
C2 C3 C4 119.99(19) . . ?
O3 C3 C4 115.21(17) . . ?
O2 C4 C5 125.78(19) . . ?
O2 C4 C3 111.58(18) . . ?
C5 C4 C3 122.64(18) . . ?
C4 C5 C6 118.62(18) . . ?
C4 C5 H5 120.7 . . ?
C6 C5 H5 120.7 . . ?
C5 C6 C1 117.22(18) . . ?
C5 C6 C7 134.16(19) . . ?
C1 C6 C7 108.62(18) . . ?
N2 C7 C6 106.12(18) . . ?
N2 C7 H7 126.9 . . ?
C6 C7 H7 126.9 . . ?
N2 C8 C9 113.78(16) . . ?
N2 C8 C13 106.66(17) . . ?
C9 C8 C13 111.24(17) . . ?
N2 C8 H8 108.3 . . ?
C9 C8 H8 108.3 . . ?
C13 C8 H8 108.3 . . ?
C10 C9 C8 113.16(17) . . ?
C10 C9 H9A 108.9 . . ?
C8 C9 H9A 108.9 . . ?
C10 C9 H9B 108.9 . . ?
C8 C9 H9B 108.9 . . ?
H9A C9 H9B 107.8 . . ?
C9 C10 C11 109.78(18) . . ?
C9 C10 H10A 109.7 . . ?
C11 C10 H10A 109.7 . . ?
C9 C10 H10B 109.7 . . ?
C11 C10 H10B 109.7 . . ?
H10A C10 H10B 108.2 . . ?
C12 C11 C10 109.27(18) . . ?
C12 C11 H11A 109.8 . . ?
C10 C11 H11A 109.8 . . ?
C12 C11 H11B 109.8 . . ?
C10 C11 H11B 109.8 . . ?
H11A C11 H11B 108.3 . . ?
C13 C12 C11 114.30(17) . . ?
C13 C12 H12A 108.7 . . ?
C11 C12 H12A 108.7 . . ?
C13 C12 H12B 108.7 . . ?
C11 C12 H12B 108.7 . . ?
H12A C12 H12B 107.6 . . ?
C12 C13 C8 108.56(18) . . ?
C12 C13 H13A 110.0 . . ?
C8 C13 H13A 110.0 . . ?
C12 C13 H13B 110.0 . . ?
C8 C13 H13B 110.0 . . ?
H13A C13 H13B 108.4 . . ?
O2 C14 H14A 109.5 . . ?
O2 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
O2 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O3 C15 H15A 109.5 . . ?
O3 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
O3 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N3 C16 C17 127.70(19) . . ?
N3 C16 C21 110.23(18) . . ?
C17 C16 C21 122.0(2) . . ?
C18 C17 C16 116.53(19) . . ?
C18 C17 H17 121.7 . . ?
C16 C17 H17 121.7 . . ?
O6 C18 C17 124.19(19) . . ?
O6 C18 C19 112.89(19) . . ?
C17 C18 C19 122.90(19) . . ?
C20 C19 O5 124.01(19) . . ?
C20 C19 C18 120.0(2) . . ?
O5 C19 C18 116.02(18) . . ?
C19 C20 C21 118.26(19) . . ?
C19 C20 H20 120.9 . . ?
C21 C20 H20 120.9 . . ?
C22 C21 C16 104.32(19) . . ?
C22 C21 C20 135.6(2) . . ?
C16 C21 C20 120.09(18) . . ?
C21 C22 N4 108.86(18) . . ?
C21 C22 H22 125.6 . . ?
N4 C22 H22 125.6 . . ?
C28 C23 C24 108.66(17) . . ?
C28 C23 N4 109.53(18) . . ?
C24 C23 N4 111.46(17) . . ?
C28 C23 H23 109.1 . . ?
C24 C23 H23 109.1 . . ?
N4 C23 H23 109.1 . . ?
C23 C24 C25 109.76(18) . . ?
C23 C24 H24A 109.7 . . ?
C25 C24 H24A 109.7 . . ?
C23 C24 H24B 109.7 . . ?
C25 C24 H24B 109.7 . . ?
H24A C24 H24B 108.2 . . ?
C26 C25 C24 109.59(19) . . ?
C26 C25 H25A 109.8 . . ?
C24 C25 H25A 109.8 . . ?
C26 C25 H25B 109.8 . . ?
C24 C25 H25B 109.8 . . ?
H25A C25 H25B 108.2 . . ?
C25 C26 C27 108.51(19) . . ?
C25 C26 H26A 110.0 . . ?
C27 C26 H26A 110.0 . . ?
C25 C26 H26B 110.0 . . ?
C27 C26 H26B 110.0 . . ?
H26A C26 H26B 108.4 . . ?
C26 C27 C28 112.34(18) . . ?
C26 C27 H27A 109.1 . . ?
C28 C27 H27A 109.1 . . ?
C26 C27 H27B 109.1 . . ?
C28 C27 H27B 109.1 . . ?
H27A C27 H27B 107.9 . . ?
C23 C28 C27 108.51(19) . . ?
C23 C28 H28A 110.0 . . ?
C27 C28 H28A 110.0 . . ?
C23 C28 H28B 110.0 . . ?
C27 C28 H28B 110.0 . . ?
H28A C28 H28B 108.4 . . ?
O5 C29 H29A 109.5 . . ?
O5 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
O5 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
O6 C30 H30A 109.5 . . ?
O6 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
O6 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O1 N1 C1 128.32(17) . . ?
O1 N1 N2 122.25(16) . . ?
C1 N1 N2 109.41(16) . . ?
C7 N2 N1 109.49(17) . . ?
C7 N2 C8 125.51(18) . . ?
N1 N2 C8 122.69(16) . . ?
O4 N3 N4 121.00(17) . . ?
O4 N3 C16 131.90(17) . . ?
N4 N3 C16 107.10(17) . . ?
N3 N4 C22 109.42(17) . . ?
N3 N4 C23 117.85(17) . . ?
C22 N4 C23 132.58(17) . . ?
C4 O2 C14 114.39(17) . . ?
C3 O3 C15 117.71(16) . . ?
C19 O5 C29 118.38(16) . . ?
C18 O6 C30 114.27(17) . . ?
 
_refine_diff_density_max    0.411
_refine_diff_density_min   -0.389
_refine_diff_density_rms    0.091



