 
data_31d_mo_TG220_0m
 
_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
 'C38 H44 O2' 
_chemical_formula_weight          532.73

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'
 '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/n'
_space_group_name_Hall            '-P 2yn'
 
_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+1/2, y+1/2, -z+1/2'
 '-x, -y, -z'
 'x-1/2, -y-1/2, z-1/2'
 
_cell_length_a                    12.2567(12)
_cell_length_b                    17.8763(18)
_cell_length_c                    13.3141(13)
_cell_angle_alpha                 90
_cell_angle_beta                  103.004(2)
_cell_angle_gamma                 90
_cell_volume                      2842.4(5)
_cell_formula_units_Z             4
_cell_measurement_temperature     100(2)
_cell_measurement_reflns_used     1020
_cell_measurement_theta_min       2.048
_cell_measurement_theta_max       30.13
 
_exptl_crystal_description        plate 
_exptl_crystal_colour             colourless
_exptl_crystal_density_meas       ?
_exptl_crystal_density_method     ?
_exptl_crystal_density_diffrn     1.245          
_exptl_crystal_F_000              1152
_exptl_transmission_factor_min    ?
_exptl_transmission_factor_max    ?
_exptl_crystal_size_max           0.362
_exptl_crystal_size_mid           0.129
_exptl_crystal_size_min           0.078
_exptl_absorpt_coefficient_mu     0.075
_shelx_estimated_absorpt_T_min    0.974
_shelx_estimated_absorpt_T_max    0.994
_exptl_absorpt_correction_type    multi-scan
_exptl_absorpt_correction_T_min   0.6653
_exptl_absorpt_correction_T_max   0.7458
_exptl_absorpt_process_details    sadabs
_exptl_absorpt_special_details    ?
_diffrn_ambient_temperature       100(2)
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            MoK\a
_diffrn_source                 'ImuS-focus sealed tube'                       
_diffrn_measurement_device_type   'Bruker APEX II DUO' 
_diffrn_measurement_method        'omega scans' 
_diffrn_detector_area_resol_mean  ?
_diffrn_reflns_number             45736
_diffrn_reflns_av_unetI/netI      0.0370
_diffrn_reflns_av_R_equivalents   0.0672
_diffrn_reflns_limit_h_min        -14
_diffrn_reflns_limit_h_max        14
_diffrn_reflns_limit_k_min        -21
_diffrn_reflns_limit_k_max        21
_diffrn_reflns_limit_l_min        -16
_diffrn_reflns_limit_l_max        16
_diffrn_reflns_theta_min          2.051
_diffrn_reflns_theta_max          25.682
_diffrn_reflns_theta_full         25.242
_diffrn_measured_fraction_theta_max   0.999
_diffrn_measured_fraction_theta_full  0.999
_diffrn_reflns_Laue_measured_fraction_max    0.999
_diffrn_reflns_Laue_measured_fraction_full   0.999
_diffrn_reflns_point_group_measured_fraction_max   0.999
_diffrn_reflns_point_group_measured_fraction_full  0.999
_reflns_number_total              5393
_reflns_number_gt                 4166
_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        'APEX3 v2017.3-0 (Bruker AXS)'
_computing_cell_refinement        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction         'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution     'XT, VERSION 2014/5,SHELXS-13 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics     'POV-Ray v. 3.6/ORTEP3' 
_computing_publication_material   'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0505P)²+1.2157P] 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      361
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.0602
_refine_ls_R_factor_gt            0.0430
_refine_ls_wR_factor_ref          0.1183
_refine_ls_wR_factor_gt           0.1045
_refine_ls_goodness_of_fit_ref    1.025
_refine_ls_restrained_S_all       1.025
_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 0.38565(13) 0.48054(8) 0.58874(12) 0.0214(3) Uani 1 1 d . . . . .
C2 C 0.38387(12) 0.41989(8) 0.52338(12) 0.0213(3) Uani 1 1 d . . . . .
H2 H 0.4499 0.3909 0.5290 0.026 Uiso 1 1 calc R U . . .
C3 C 0.28849(12) 0.40031(8) 0.44988(11) 0.0189(3) Uani 1 1 d . . . . .
C4 C 0.29138(13) 0.33398(8) 0.38405(12) 0.0207(3) Uani 1 1 d . . . . .
C5 C 0.19243(12) 0.31992(8) 0.29863(11) 0.0194(3) Uani 1 1 d . . . . .
C6 C 0.19739(14) 0.26352(9) 0.22711(12) 0.0244(3) Uani 1 1 d . . . . .
H6 H 0.2641 0.2352 0.2329 0.029 Uiso 1 1 calc R U . . .
C7 C 0.10589(14) 0.24878(9) 0.14811(12) 0.0260(4) Uani 1 1 d . . . . .
H7 H 0.1102 0.2109 0.0992 0.031 Uiso 1 1 calc R U . . .
C8 C 0.00737(13) 0.28930(9) 0.13993(12) 0.0251(4) Uani 1 1 d . . . . .
H8 H -0.0562 0.2782 0.0866 0.030 Uiso 1 1 calc R U . . .
C9 C 0.00210(13) 0.34609(8) 0.20992(12) 0.0219(3) Uani 1 1 d . . . . .
H9 H -0.0650 0.3741 0.2037 0.026 Uiso 1 1 calc R U . . .
C10 C 0.09452(12) 0.36233(8) 0.28920(11) 0.0196(3) Uani 1 1 d . . . . .
C11 C 0.08815(12) 0.42527(8) 0.36126(11) 0.0193(3) Uani 1 1 d . . . . .
C12 C 0.19126(12) 0.44363(8) 0.44041(11) 0.0180(3) Uani 1 1 d . . . . .
C13 C 0.19164(13) 0.50357(8) 0.50730(11) 0.0204(3) Uani 1 1 d . . . . .
H13 H 0.1253 0.5323 0.5018 0.024 Uiso 1 1 calc R U . . .
C14 C 0.28681(13) 0.52258(8) 0.58224(11) 0.0211(3) Uani 1 1 d . . . . .
C15 C 0.49387(13) 0.49695(9) 0.66630(12) 0.0247(4) Uani 1 1 d . . . . .
H15A H 0.4911 0.5484 0.6930 0.030 Uiso 1 1 calc R U . . .
H15B H 0.5571 0.4943 0.6314 0.030 Uiso 1 1 calc R U . . .
C16 C 0.51457(12) 0.44191(8) 0.75670(12) 0.0211(3) Uani 1 1 d . . . . .
H16A H 0.5172 0.3907 0.7292 0.025 Uiso 1 1 calc R U . . .
H16B H 0.4501 0.4443 0.7900 0.025 Uiso 1 1 calc R U . . .
C17 C 0.62229(12) 0.45554(8) 0.83915(11) 0.0181(3) Uani 1 1 d . . . . .
C18 C 0.72575(12) 0.46293(9) 0.79174(12) 0.0214(3) Uani 1 1 d . . . . .
H18A H 0.7336 0.4171 0.7522 0.026 Uiso 1 1 calc R U . . .
H18B H 0.7153 0.5058 0.7435 0.026 Uiso 1 1 calc R U . . .
C19 C 0.83245(12) 0.47466(9) 0.87628(12) 0.0233(3) Uani 1 1 d . . . . .
H19 H 0.8985 0.4795 0.8443 0.028 Uiso 1 1 calc R U . . .
C20 C 0.82041(13) 0.54562(9) 0.93714(12) 0.0249(4) Uani 1 1 d . . . . .
H20A H 0.8105 0.5894 0.8905 0.030 Uiso 1 1 calc R U . . .
H20B H 0.8892 0.5534 0.9916 0.030 Uiso 1 1 calc R U . . .
C21 C 0.71922(13) 0.53853(9) 0.98627(12) 0.0224(3) Uani 1 1 d . . . . .
H21 H 0.7115 0.5851 1.0256 0.027 Uiso 1 1 calc R U . . .
C22 C 0.61335(12) 0.52717(8) 0.90071(11) 0.0201(3) Uani 1 1 d . . . . .
H22A H 0.6028 0.5708 0.8537 0.024 Uiso 1 1 calc R U . . .
H22B H 0.5473 0.5237 0.9317 0.024 Uiso 1 1 calc R U . . .
C23 C 0.64123(13) 0.38909(8) 0.91458(12) 0.0210(3) Uani 1 1 d . . . . .
H23A H 0.5759 0.3840 0.9463 0.025 Uiso 1 1 calc R U . . .
H23B H 0.6479 0.3424 0.8763 0.025 Uiso 1 1 calc R U . . .
C24 C 0.74764(12) 0.40014(9) 0.99939(12) 0.0224(3) Uani 1 1 d . . . . .
H24 H 0.7584 0.3562 1.0471 0.027 Uiso 1 1 calc R U . . .
C25 C 0.73586(13) 0.47119(9) 1.05953(12) 0.0227(3) Uani 1 1 d . . . . .
H25A H 0.8039 0.4786 1.1149 0.027 Uiso 1 1 calc R U . . .
H25B H 0.6709 0.4665 1.0919 0.027 Uiso 1 1 calc R U . . .
C26 C 0.84887(13) 0.40738(9) 0.94980(12) 0.0253(4) Uani 1 1 d . . . . .
H26A H 0.9180 0.4142 1.0041 0.030 Uiso 1 1 calc R U . . .
H26B H 0.8570 0.3611 0.9112 0.030 Uiso 1 1 calc R U . . .
C27 C 0.28289(14) 0.58763(9) 0.65372(12) 0.0250(4) Uani 1 1 d . . . . .
H27A H 0.3291 0.5758 0.7230 0.030 Uiso 1 1 calc R U . . .
H27B H 0.2048 0.5951 0.6604 0.030 Uiso 1 1 calc R U . . .
C28 C 0.32608(13) 0.66038(8) 0.61440(12) 0.0225(3) Uani 1 1 d . . . . .
H28A H 0.3946 0.6485 0.5899 0.027 Uiso 1 1 calc R U . . .
H28B H 0.2691 0.6782 0.5542 0.027 Uiso 1 1 calc R U . . .
C29 C 0.35335(13) 0.72490(8) 0.69250(12) 0.0209(3) Uani 1 1 d . . . . .
C30 C 0.45693(13) 0.70639(8) 0.77844(12) 0.0230(3) Uani 1 1 d . . . . .
H30A H 0.4413 0.6616 0.8167 0.028 Uiso 1 1 calc R U . . .
H30B H 0.5211 0.6948 0.7473 0.028 Uiso 1 1 calc R U . . .
C31 C 0.48728(14) 0.77258(9) 0.85344(12) 0.0261(4) Uani 1 1 d . . . . .
H31 H 0.5548 0.7597 0.9083 0.031 Uiso 1 1 calc R U . . .
C32 C 0.51159(14) 0.84196(9) 0.79399(13) 0.0276(4) Uani 1 1 d . . . . .
H32A H 0.5310 0.8847 0.8419 0.033 Uiso 1 1 calc R U . . .
H32B H 0.5761 0.8320 0.7627 0.033 Uiso 1 1 calc R U . . .
C33 C 0.40897(14) 0.86127(9) 0.70997(12) 0.0250(4) Uani 1 1 d . . . . .
H33 H 0.4252 0.9063 0.6713 0.030 Uiso 1 1 calc R U . . .
C34 C 0.38000(13) 0.79509(8) 0.63563(12) 0.0228(3) Uani 1 1 d . . . . .
H34A H 0.4439 0.7846 0.6037 0.027 Uiso 1 1 calc R U . . .
H34B H 0.3145 0.8081 0.5800 0.027 Uiso 1 1 calc R U . . .
C35 C 0.25543(13) 0.74249(9) 0.74318(12) 0.0243(4) Uani 1 1 d . . . . .
H35A H 0.1880 0.7546 0.6892 0.029 Uiso 1 1 calc R U . . .
H35B H 0.2385 0.6979 0.7811 0.029 Uiso 1 1 calc R U . . .
C36 C 0.28420(14) 0.80864(9) 0.81781(12) 0.0269(4) Uani 1 1 d . . . . .
H36 H 0.2195 0.8193 0.8498 0.032 Uiso 1 1 calc R U . . .
C37 C 0.38821(14) 0.78920(9) 0.90276(12) 0.0291(4) Uani 1 1 d . . . . .
H37A H 0.4069 0.8317 0.9513 0.035 Uiso 1 1 calc R U . . .
H37B H 0.3724 0.7450 0.9419 0.035 Uiso 1 1 calc R U . . .
C38 C 0.30971(14) 0.87784(9) 0.75941(13) 0.0284(4) Uani 1 1 d . . . . .
H38A H 0.3282 0.9206 0.8075 0.034 Uiso 1 1 calc R U . . .
H38B H 0.2431 0.8914 0.7053 0.034 Uiso 1 1 calc R U . . .
O1 O 0.37211(9) 0.29186(6) 0.39965(9) 0.0302(3) Uani 1 1 d . . . . .
O2 O 0.00151(9) 0.46058(6) 0.35475(9) 0.0284(3) 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 C2 1.387(2) . ?
C1 C14 1.412(2) . ?
C1 C15 1.515(2) . ?
C2 C3 1.390(2) . ?
C2 H2 0.9500 . ?
C3 C12 1.403(2) . ?
C3 C4 1.480(2) . ?
C4 O1 1.2234(18) . ?
C4 C5 1.486(2) . ?
C5 C6 1.398(2) . ?
C5 C10 1.401(2) . ?
C6 C7 1.379(2) . ?
C6 H6 0.9500 . ?
C7 C8 1.391(2) . ?
C7 H7 0.9500 . ?
C8 C9 1.389(2) . ?
C8 H8 0.9500 . ?
C9 C10 1.394(2) . ?
C9 H9 0.9500 . ?
C10 C11 1.492(2) . ?
C11 O2 1.2216(18) . ?
C11 C12 1.489(2) . ?
C12 C13 1.393(2) . ?
C13 C14 1.396(2) . ?
C13 H13 0.9500 . ?
C14 C27 1.510(2) . ?
C15 C16 1.531(2) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.535(2) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C22 1.537(2) . ?
C17 C23 1.539(2) . ?
C17 C18 1.544(2) . ?
C18 C19 1.536(2) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.530(2) . ?
C19 C26 1.535(2) . ?
C19 H19 1.0000 . ?
C20 C21 1.532(2) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C25 1.534(2) . ?
C21 C22 1.535(2) . ?
C21 H21 1.0000 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.534(2) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.525(2) . ?
C24 C26 1.537(2) . ?
C24 H24 1.0000 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.540(2) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.538(2) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C35 1.536(2) . ?
C29 C34 1.538(2) . ?
C29 C30 1.542(2) . ?
C30 C31 1.539(2) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C37 1.534(2) . ?
C31 C32 1.536(2) . ?
C31 H31 1.0000 . ?
C32 C33 1.523(2) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.532(2) . ?
C33 C38 1.537(2) . ?
C33 H33 1.0000 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.534(2) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C38 1.530(2) . ?
C36 C37 1.542(2) . ?
C36 H36 1.0000 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9900 . ?
C38 H38B 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
C2 C1 C14 119.04(14) . . ?
C2 C1 C15 117.81(14) . . ?
C14 C1 C15 123.12(14) . . ?
C1 C2 C3 122.04(14) . . ?
C1 C2 H2 119.0 . . ?
C3 C2 H2 119.0 . . ?
C2 C3 C12 119.15(14) . . ?
C2 C3 C4 119.37(13) . . ?
C12 C3 C4 121.48(13) . . ?
O1 C4 C3 121.26(14) . . ?
O1 C4 C5 121.04(14) . . ?
C3 C4 C5 117.70(13) . . ?
C6 C5 C10 119.80(14) . . ?
C6 C5 C4 119.38(14) . . ?
C10 C5 C4 120.82(13) . . ?
C7 C6 C5 120.32(15) . . ?
C7 C6 H6 119.8 . . ?
C5 C6 H6 119.8 . . ?
C6 C7 C8 120.18(15) . . ?
C6 C7 H7 119.9 . . ?
C8 C7 H7 119.9 . . ?
C9 C8 C7 119.90(14) . . ?
C9 C8 H8 120.0 . . ?
C7 C8 H8 120.0 . . ?
C8 C9 C10 120.50(14) . . ?
C8 C9 H9 119.8 . . ?
C10 C9 H9 119.8 . . ?
C9 C10 C5 119.26(14) . . ?
C9 C10 C11 119.52(13) . . ?
C5 C10 C11 121.20(13) . . ?
O2 C11 C12 121.49(14) . . ?
O2 C11 C10 120.95(13) . . ?
C12 C11 C10 117.55(13) . . ?
C13 C12 C3 119.13(13) . . ?
C13 C12 C11 120.16(13) . . ?
C3 C12 C11 120.70(13) . . ?
C12 C13 C14 121.77(14) . . ?
C12 C13 H13 119.1 . . ?
C14 C13 H13 119.1 . . ?
C13 C14 C1 118.81(14) . . ?
C13 C14 C27 119.87(14) . . ?
C1 C14 C27 121.32(14) . . ?
C1 C15 C16 112.10(12) . . ?
C1 C15 H15A 109.2 . . ?
C16 C15 H15A 109.2 . . ?
C1 C15 H15B 109.2 . . ?
C16 C15 H15B 109.2 . . ?
H15A C15 H15B 107.9 . . ?
C15 C16 C17 115.09(12) . . ?
C15 C16 H16A 108.5 . . ?
C17 C16 H16A 108.5 . . ?
C15 C16 H16B 108.5 . . ?
C17 C16 H16B 108.5 . . ?
H16A C16 H16B 107.5 . . ?
C16 C17 C22 111.13(12) . . ?
C16 C17 C23 108.87(12) . . ?
C22 C17 C23 108.26(12) . . ?
C16 C17 C18 112.00(12) . . ?
C22 C17 C18 108.08(12) . . ?
C23 C17 C18 108.40(12) . . ?
C19 C18 C17 110.75(12) . . ?
C19 C18 H18A 109.5 . . ?
C17 C18 H18A 109.5 . . ?
C19 C18 H18B 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 108.1 . . ?
C20 C19 C26 109.04(13) . . ?
C20 C19 C18 109.49(12) . . ?
C26 C19 C18 109.15(12) . . ?
C20 C19 H19 109.7 . . ?
C26 C19 H19 109.7 . . ?
C18 C19 H19 109.7 . . ?
C19 C20 C21 109.96(12) . . ?
C19 C20 H20A 109.7 . . ?
C21 C20 H20A 109.7 . . ?
C19 C20 H20B 109.7 . . ?
C21 C20 H20B 109.7 . . ?
H20A C20 H20B 108.2 . . ?
C20 C21 C25 109.38(13) . . ?
C20 C21 C22 108.93(12) . . ?
C25 C21 C22 109.71(12) . . ?
C20 C21 H21 109.6 . . ?
C25 C21 H21 109.6 . . ?
C22 C21 H21 109.6 . . ?
C21 C22 C17 110.85(12) . . ?
C21 C22 H22A 109.5 . . ?
C17 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C17 C22 H22B 109.5 . . ?
H22A C22 H22B 108.1 . . ?
C24 C23 C17 111.07(12) . . ?
C24 C23 H23A 109.4 . . ?
C17 C23 H23A 109.4 . . ?
C24 C23 H23B 109.4 . . ?
C17 C23 H23B 109.4 . . ?
H23A C23 H23B 108.0 . . ?
C25 C24 C23 109.17(12) . . ?
C25 C24 C26 109.65(13) . . ?
C23 C24 C26 109.24(13) . . ?
C25 C24 H24 109.6 . . ?
C23 C24 H24 109.6 . . ?
C26 C24 H24 109.6 . . ?
C24 C25 C21 109.54(12) . . ?
C24 C25 H25A 109.8 . . ?
C21 C25 H25A 109.8 . . ?
C24 C25 H25B 109.8 . . ?
C21 C25 H25B 109.8 . . ?
H25A C25 H25B 108.2 . . ?
C19 C26 C24 109.72(12) . . ?
C19 C26 H26A 109.7 . . ?
C24 C26 H26A 109.7 . . ?
C19 C26 H26B 109.7 . . ?
C24 C26 H26B 109.7 . . ?
H26A C26 H26B 108.2 . . ?
C14 C27 C28 111.96(13) . . ?
C14 C27 H27A 109.2 . . ?
C28 C27 H27A 109.2 . . ?
C14 C27 H27B 109.2 . . ?
C28 C27 H27B 109.2 . . ?
H27A C27 H27B 107.9 . . ?
C29 C28 C27 116.26(13) . . ?
C29 C28 H28A 108.2 . . ?
C27 C28 H28A 108.2 . . ?
C29 C28 H28B 108.2 . . ?
C27 C28 H28B 108.2 . . ?
H28A C28 H28B 107.4 . . ?
C35 C29 C34 108.83(12) . . ?
C35 C29 C28 112.22(13) . . ?
C34 C29 C28 108.47(12) . . ?
C35 C29 C30 108.19(12) . . ?
C34 C29 C30 108.04(12) . . ?
C28 C29 C30 110.98(12) . . ?
C31 C30 C29 110.79(12) . . ?
C31 C30 H30A 109.5 . . ?
C29 C30 H30A 109.5 . . ?
C31 C30 H30B 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 108.1 . . ?
C37 C31 C32 109.17(13) . . ?
C37 C31 C30 109.13(13) . . ?
C32 C31 C30 109.45(13) . . ?
C37 C31 H31 109.7 . . ?
C32 C31 H31 109.7 . . ?
C30 C31 H31 109.7 . . ?
C33 C32 C31 109.73(13) . . ?
C33 C32 H32A 109.7 . . ?
C31 C32 H32A 109.7 . . ?
C33 C32 H32B 109.7 . . ?
C31 C32 H32B 109.7 . . ?
H32A C32 H32B 108.2 . . ?
C32 C33 C34 109.43(13) . . ?
C32 C33 C38 109.37(13) . . ?
C34 C33 C38 109.56(13) . . ?
C32 C33 H33 109.5 . . ?
C34 C33 H33 109.5 . . ?
C38 C33 H33 109.5 . . ?
C33 C34 C29 110.85(12) . . ?
C33 C34 H34A 109.5 . . ?
C29 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C29 C34 H34B 109.5 . . ?
H34A C34 H34B 108.1 . . ?
C36 C35 C29 110.74(13) . . ?
C36 C35 H35A 109.5 . . ?
C29 C35 H35A 109.5 . . ?
C36 C35 H35B 109.5 . . ?
C29 C35 H35B 109.5 . . ?
H35A C35 H35B 108.1 . . ?
C38 C36 C35 109.73(13) . . ?
C38 C36 C37 108.98(14) . . ?
C35 C36 C37 109.46(13) . . ?
C38 C36 H36 109.6 . . ?
C35 C36 H36 109.6 . . ?
C37 C36 H36 109.6 . . ?
C31 C37 C36 109.46(13) . . ?
C31 C37 H37A 109.8 . . ?
C36 C37 H37A 109.8 . . ?
C31 C37 H37B 109.8 . . ?
C36 C37 H37B 109.8 . . ?
H37A C37 H37B 108.2 . . ?
C36 C38 C33 109.50(13) . . ?
C36 C38 H38A 109.8 . . ?
C33 C38 H38A 109.8 . . ?
C36 C38 H38B 109.8 . . ?
C33 C38 H38B 109.8 . . ?
H38A C38 H38B 108.2 . . ?
 
_refine_diff_density_max    0.221
_refine_diff_density_min   -0.223
_refine_diff_density_rms    0.044



