 
data_31c_mo_tg190_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
 'C32 H40 O2' 
_chemical_formula_weight          456.64

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'
 '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                    8.3688(7)
_cell_length_b                    12.6818(11)
_cell_length_c                    12.7859(11)
_cell_angle_alpha                 109.626(2)
_cell_angle_beta                  95.549(3)
_cell_angle_gamma                 90.117(3)
_cell_volume                      1271.30(19)
_cell_formula_units_Z             2
_cell_measurement_temperature     100(2)
_cell_measurement_reflns_used     8666
_cell_measurement_theta_min       2.446
_cell_measurement_theta_max       29.055
 
_exptl_crystal_description        plate
_exptl_crystal_colour             colourless
_exptl_crystal_density_meas       ?
_exptl_crystal_density_method     ?
_exptl_crystal_density_diffrn     1.193          
_exptl_crystal_F_000              496
_exptl_transmission_factor_min    ?
_exptl_transmission_factor_max    ?
_exptl_crystal_size_max           0.278
_exptl_crystal_size_mid           0.136
_exptl_crystal_size_min           0.064
_exptl_absorpt_coefficient_mu     0.072
_shelx_estimated_absorpt_T_min    0.980
_shelx_estimated_absorpt_T_max    0.995
_exptl_absorpt_correction_type    numerical
_exptl_absorpt_correction_T_min   0.6866
_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             45809
_diffrn_reflns_av_unetI/netI      0.0267
_diffrn_reflns_av_R_equivalents   0.0488
_diffrn_reflns_limit_h_min        -10
_diffrn_reflns_limit_h_max        10
_diffrn_reflns_limit_k_min        -16
_diffrn_reflns_limit_k_max        16
_diffrn_reflns_limit_l_min        -16
_diffrn_reflns_limit_l_max        16
_diffrn_reflns_theta_min          1.706
_diffrn_reflns_theta_max          27.103
_diffrn_reflns_theta_full         25.242
_diffrn_measured_fraction_theta_max   1.000
_diffrn_measured_fraction_theta_full  1.000
_diffrn_reflns_Laue_measured_fraction_max    1.000
_diffrn_reflns_Laue_measured_fraction_full   1.000
_diffrn_reflns_point_group_measured_fraction_max   1.000
_diffrn_reflns_point_group_measured_fraction_full  1.000
_reflns_number_total              5619
_reflns_number_gt                 4359
_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 v2016.5-0 (Bruker AXS)'
_computing_cell_refinement        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_data_reduction         'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_structure_solution     'XT, VERSION 2014/5,SHELXS-13 (Sheldrick 2008)'
_computing_structure_refinement 'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics     ?
_computing_publication_material   ?
_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)+(0.0597P)²+0.3059P] 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          5619
_refine_ls_number_parameters      307
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.0567
_refine_ls_R_factor_gt            0.0413
_refine_ls_wR_factor_ref          0.1187
_refine_ls_wR_factor_gt           0.1081
_refine_ls_goodness_of_fit_ref    1.032
_refine_ls_restrained_S_all       1.032
_refine_ls_shift/su_max           0.001
_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
O1 O 1.03741(10) 0.63295(7) 0.77411(7) 0.0222(2) Uani 1 1 d . . . . .
C1 C 0.66477(13) 0.44101(9) 0.42633(9) 0.0132(2) Uani 1 1 d . . . . .
O2 O 0.82156(11) 0.75255(7) 0.42060(7) 0.0257(2) Uani 1 1 d . . . . .
C2 C 0.71501(13) 0.41087(9) 0.52124(9) 0.0136(2) Uani 1 1 d . . . . .
C16 C 0.51292(14) 0.39894(9) 0.23081(9) 0.0150(2) Uani 1 1 d . . . . .
H16A H 0.4682 0.4746 0.2535 0.018 Uiso 1 1 calc R U . . .
H16B H 0.6138 0.4026 0.1974 0.018 Uiso 1 1 calc R U . . .
C27 C 0.70977(14) 0.11545(9) 0.71608(9) 0.0157(2) Uani 1 1 d . . . . .
H27 H 0.8285 0.1110 0.7127 0.019 Uiso 1 1 calc R U . . .
C26 C 0.63973(14) 0.15915(10) 0.62421(10) 0.0168(2) Uani 1 1 d . . . . .
H26A H 0.6543 0.1026 0.5509 0.020 Uiso 1 1 calc R U . . .
H26B H 0.5228 0.1675 0.6290 0.020 Uiso 1 1 calc R U . . .
C22 C 0.23297(15) 0.47894(10) -0.05359(10) 0.0218(3) Uani 1 1 d . . . . .
H22A H 0.1821 0.5523 -0.0379 0.026 Uiso 1 1 calc R U . . .
H22B H 0.3318 0.4822 -0.0893 0.026 Uiso 1 1 calc R U . . .
C21 C 0.11832(15) 0.38794(11) -0.13352(10) 0.0233(3) Uani 1 1 d . . . . .
H21A H 0.0978 0.4018 -0.2053 0.028 Uiso 1 1 calc R U . . .
H21B H 0.0146 0.3902 -0.1017 0.028 Uiso 1 1 calc R U . . .
C23 C 0.27774(15) 0.45782(10) 0.05643(10) 0.0182(3) Uani 1 1 d . . . . .
H23A H 0.1804 0.4614 0.0956 0.022 Uiso 1 1 calc R U . . .
H23B H 0.3555 0.5171 0.1049 0.022 Uiso 1 1 calc R U . . .
C15 C 0.54967(13) 0.36422(9) 0.33373(9) 0.0144(2) Uani 1 1 d . . . . .
H15A H 0.4472 0.3584 0.3645 0.017 Uiso 1 1 calc R U . . .
H15B H 0.5944 0.2886 0.3097 0.017 Uiso 1 1 calc R U . . .
C29 C 0.70830(19) -0.04736(11) 0.78867(12) 0.0310(3) Uani 1 1 d . . . . .
H29A H 0.6566 -0.1217 0.7753 0.037 Uiso 1 1 calc R U . . .
H29B H 0.8253 -0.0572 0.7857 0.037 Uiso 1 1 calc R U . . .
C28 C 0.64269(16) -0.00202(10) 0.69725(11) 0.0242(3) Uani 1 1 d . . . . .
H28A H 0.6702 -0.0530 0.6242 0.029 Uiso 1 1 calc R U . . .
H28B H 0.5241 -0.0006 0.6947 0.029 Uiso 1 1 calc R U . . .
C3 C 0.82195(13) 0.48228(9) 0.60569(9) 0.0143(2) Uani 1 1 d . . . . .
H3 H 0.8580 0.4614 0.6685 0.017 Uiso 1 1 calc R U . . .
C4 C 0.87741(13) 0.58412(9) 0.60003(9) 0.0138(2) Uani 1 1 d . . . . .
C14 C 0.72136(13) 0.54195(9) 0.42114(9) 0.0144(2) Uani 1 1 d . . . . .
H14 H 0.6887 0.5621 0.3573 0.017 Uiso 1 1 calc R U . . .
C30 C 0.67780(17) 0.03122(12) 0.90420(11) 0.0294(3) Uani 1 1 d . . . . .
H30A H 0.5608 0.0339 0.9106 0.035 Uiso 1 1 calc R U . . .
H30B H 0.7289 0.0023 0.9618 0.035 Uiso 1 1 calc R U . . .
C5 C 0.99017(13) 0.65854(10) 0.69272(9) 0.0152(2) Uani 1 1 d . . . . .
C6 C 1.04368(13) 0.76686(10) 0.68275(9) 0.0159(2) Uani 1 1 d . . . . .
C7 C 1.14899(15) 0.83967(10) 0.76779(10) 0.0201(3) Uani 1 1 d . . . . .
H7 H 1.1850 0.8204 0.8316 0.024 Uiso 1 1 calc R U . . .
C32 C 0.68060(18) 0.19340(11) 0.83236(10) 0.0270(3) Uani 1 1 d . . . . .
H32A H 0.7329 0.2675 0.8459 0.032 Uiso 1 1 calc R U . . .
H32B H 0.5638 0.2039 0.8355 0.032 Uiso 1 1 calc R U . . .
C10 C 1.04325(15) 0.89834(10) 0.58245(10) 0.0194(3) Uani 1 1 d . . . . .
H10 H 1.0068 0.9185 0.5193 0.023 Uiso 1 1 calc R U . . .
C9 C 1.14926(15) 0.96944(10) 0.66657(11) 0.0229(3) Uani 1 1 d . . . . .
H9 H 1.1863 1.0380 0.6609 0.028 Uiso 1 1 calc R U . . .
C11 C 0.98985(14) 0.79720(9) 0.59011(9) 0.0155(2) Uani 1 1 d . . . . .
C8 C 1.20111(15) 0.94008(10) 0.75924(11) 0.0236(3) Uani 1 1 d . . . . .
H8 H 1.2729 0.9892 0.8173 0.028 Uiso 1 1 calc R U . . .
C31 C 0.74518(19) 0.14839(12) 0.92435(11) 0.0316(3) Uani 1 1 d . . . . .
H31A H 0.8638 0.1471 0.9278 0.038 Uiso 1 1 calc R U . . .
H31B H 0.7165 0.1992 0.9972 0.038 Uiso 1 1 calc R U . . .
C12 C 0.87467(14) 0.72338(10) 0.49875(9) 0.0163(2) Uani 1 1 d . . . . .
C13 C 0.82491(13) 0.61441(9) 0.50730(9) 0.0139(2) Uani 1 1 d . . . . .
C20 C 0.18834(17) 0.27262(11) -0.15427(10) 0.0260(3) Uani 1 1 d . . . . .
H20A H 0.2837 0.2669 -0.1957 0.031 Uiso 1 1 calc R U . . .
H20B H 0.1078 0.2143 -0.2008 0.031 Uiso 1 1 calc R U . . .
C17 C 0.39339(14) 0.31677(9) 0.14383(9) 0.0156(2) Uani 1 1 d . . . . .
H17A H 0.2929 0.3144 0.1781 0.019 Uiso 1 1 calc R U . . .
H17B H 0.4378 0.2411 0.1240 0.019 Uiso 1 1 calc R U . . .
C25 C 0.71426(14) 0.27094(9) 0.62920(9) 0.0167(2) Uani 1 1 d . . . . .
H25A H 0.6890 0.3303 0.6982 0.020 Uiso 1 1 calc R U . . .
H25B H 0.8325 0.2658 0.6318 0.020 Uiso 1 1 calc R U . . .
C19 C 0.23646(16) 0.25198(10) -0.04479(10) 0.0224(3) Uani 1 1 d . . . . .
H19A H 0.2882 0.1788 -0.0612 0.027 Uiso 1 1 calc R U . . .
H19B H 0.1385 0.2477 -0.0086 0.027 Uiso 1 1 calc R U . . .
C18 C 0.35163(13) 0.34320(9) 0.03636(9) 0.0147(2) Uani 1 1 d . . . . .
H18 H 0.4530 0.3429 0.0008 0.018 Uiso 1 1 calc R U . . .
C24 C 0.65075(14) 0.30211(9) 0.52797(9) 0.0153(2) Uani 1 1 d . . . . .
H24A H 0.6746 0.2408 0.4600 0.018 Uiso 1 1 calc R U . . .
H24B H 0.5324 0.3056 0.5264 0.018 Uiso 1 1 calc R 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
O1 C5 1.2216(14) . ?
C1 C14 1.3885(16) . ?
C1 C2 1.4174(15) . ?
C1 C15 1.5097(15) . ?
O2 C12 1.2230(14) . ?
C2 C3 1.3929(16) . ?
C2 C24 1.5116(15) . ?
C16 C17 1.5250(15) . ?
C16 C15 1.5269(14) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C27 C28 1.5237(16) . ?
C27 C32 1.5268(17) . ?
C27 C26 1.5284(15) . ?
C27 H27 1.0000 . ?
C26 C25 1.5267(16) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C22 C21 1.5200(17) . ?
C22 C23 1.5305(16) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C21 C20 1.5250(18) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C23 C18 1.5313(15) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C29 C30 1.525(2) . ?
C29 C28 1.5255(17) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C3 C4 1.3984(16) . ?
C3 H3 0.9500 . ?
C4 C13 1.3972(15) . ?
C4 C5 1.4881(16) . ?
C14 C13 1.3932(16) . ?
C14 H14 0.9500 . ?
C30 C31 1.518(2) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C5 C6 1.4934(16) . ?
C6 C7 1.3959(17) . ?
C6 C11 1.3991(16) . ?
C7 C8 1.3871(18) . ?
C7 H7 0.9500 . ?
C32 C31 1.5267(17) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C10 C9 1.3848(17) . ?
C10 C11 1.3946(16) . ?
C10 H10 0.9500 . ?
C9 C8 1.3886(18) . ?
C9 H9 0.9500 . ?
C11 C12 1.4879(16) . ?
C8 H8 0.9500 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C12 C13 1.4842(16) . ?
C20 C19 1.5257(17) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C17 C18 1.5295(15) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C25 C24 1.5249(15) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C19 C18 1.5296(16) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C18 H18 1.0000 . ?
C24 H24A 0.9900 . ?
C24 H24B 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
C14 C1 C2 119.01(10) . . ?
C14 C1 C15 121.19(10) . . ?
C2 C1 C15 119.79(10) . . ?
C3 C2 C1 119.13(10) . . ?
C3 C2 C24 121.86(10) . . ?
C1 C2 C24 119.02(10) . . ?
C17 C16 C15 111.57(9) . . ?
C17 C16 H16A 109.3 . . ?
C15 C16 H16A 109.3 . . ?
C17 C16 H16B 109.3 . . ?
C15 C16 H16B 109.3 . . ?
H16A C16 H16B 108.0 . . ?
C28 C27 C32 109.96(10) . . ?
C28 C27 C26 111.02(10) . . ?
C32 C27 C26 112.27(9) . . ?
C28 C27 H27 107.8 . . ?
C32 C27 H27 107.8 . . ?
C26 C27 H27 107.8 . . ?
C25 C26 C27 114.51(9) . . ?
C25 C26 H26A 108.6 . . ?
C27 C26 H26A 108.6 . . ?
C25 C26 H26B 108.6 . . ?
C27 C26 H26B 108.6 . . ?
H26A C26 H26B 107.6 . . ?
C21 C22 C23 111.88(10) . . ?
C21 C22 H22A 109.2 . . ?
C23 C22 H22A 109.2 . . ?
C21 C22 H22B 109.2 . . ?
C23 C22 H22B 109.2 . . ?
H22A C22 H22B 107.9 . . ?
C22 C21 C20 110.81(10) . . ?
C22 C21 H21A 109.5 . . ?
C20 C21 H21A 109.5 . . ?
C22 C21 H21B 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 108.1 . . ?
C22 C23 C18 111.28(9) . . ?
C22 C23 H23A 109.4 . . ?
C18 C23 H23A 109.4 . . ?
C22 C23 H23B 109.4 . . ?
C18 C23 H23B 109.4 . . ?
H23A C23 H23B 108.0 . . ?
C1 C15 C16 116.05(9) . . ?
C1 C15 H15A 108.3 . . ?
C16 C15 H15A 108.3 . . ?
C1 C15 H15B 108.3 . . ?
C16 C15 H15B 108.3 . . ?
H15A C15 H15B 107.4 . . ?
C30 C29 C28 111.60(11) . . ?
C30 C29 H29A 109.3 . . ?
C28 C29 H29A 109.3 . . ?
C30 C29 H29B 109.3 . . ?
C28 C29 H29B 109.3 . . ?
H29A C29 H29B 108.0 . . ?
C27 C28 C29 112.31(10) . . ?
C27 C28 H28A 109.1 . . ?
C29 C28 H28A 109.1 . . ?
C27 C28 H28B 109.1 . . ?
C29 C28 H28B 109.1 . . ?
H28A C28 H28B 107.9 . . ?
C2 C3 C4 121.41(10) . . ?
C2 C3 H3 119.3 . . ?
C4 C3 H3 119.3 . . ?
C13 C4 C3 119.18(10) . . ?
C13 C4 C5 121.15(10) . . ?
C3 C4 C5 119.66(10) . . ?
C1 C14 C13 121.56(10) . . ?
C1 C14 H14 119.2 . . ?
C13 C14 H14 119.2 . . ?
C31 C30 C29 110.73(11) . . ?
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 . . ?
O1 C5 C4 121.85(10) . . ?
O1 C5 C6 120.88(10) . . ?
C4 C5 C6 117.27(10) . . ?
C7 C6 C11 119.25(11) . . ?
C7 C6 C5 119.38(10) . . ?
C11 C6 C5 121.36(10) . . ?
C8 C7 C6 120.08(11) . . ?
C8 C7 H7 120.0 . . ?
C6 C7 H7 120.0 . . ?
C31 C32 C27 112.60(10) . . ?
C31 C32 H32A 109.1 . . ?
C27 C32 H32A 109.1 . . ?
C31 C32 H32B 109.1 . . ?
C27 C32 H32B 109.1 . . ?
H32A C32 H32B 107.8 . . ?
C9 C10 C11 120.25(11) . . ?
C9 C10 H10 119.9 . . ?
C11 C10 H10 119.9 . . ?
C10 C9 C8 119.68(11) . . ?
C10 C9 H9 120.2 . . ?
C8 C9 H9 120.2 . . ?
C10 C11 C6 120.11(11) . . ?
C10 C11 C12 118.81(10) . . ?
C6 C11 C12 121.08(10) . . ?
C7 C8 C9 120.61(11) . . ?
C7 C8 H8 119.7 . . ?
C9 C8 H8 119.7 . . ?
C30 C31 C32 111.70(11) . . ?
C30 C31 H31A 109.3 . . ?
C32 C31 H31A 109.3 . . ?
C30 C31 H31B 109.3 . . ?
C32 C31 H31B 109.3 . . ?
H31A C31 H31B 107.9 . . ?
O2 C12 C13 121.52(10) . . ?
O2 C12 C11 120.98(10) . . ?
C13 C12 C11 117.49(10) . . ?
C14 C13 C4 119.67(10) . . ?
C14 C13 C12 118.74(10) . . ?
C4 C13 C12 121.58(10) . . ?
C21 C20 C19 111.28(10) . . ?
C21 C20 H20A 109.4 . . ?
C19 C20 H20A 109.4 . . ?
C21 C20 H20B 109.4 . . ?
C19 C20 H20B 109.4 . . ?
H20A C20 H20B 108.0 . . ?
C16 C17 C18 115.45(9) . . ?
C16 C17 H17A 108.4 . . ?
C18 C17 H17A 108.4 . . ?
C16 C17 H17B 108.4 . . ?
C18 C17 H17B 108.4 . . ?
H17A C17 H17B 107.5 . . ?
C24 C25 C26 111.06(9) . . ?
C24 C25 H25A 109.4 . . ?
C26 C25 H25A 109.4 . . ?
C24 C25 H25B 109.4 . . ?
C26 C25 H25B 109.4 . . ?
H25A C25 H25B 108.0 . . ?
C20 C19 C18 113.05(10) . . ?
C20 C19 H19A 109.0 . . ?
C18 C19 H19A 109.0 . . ?
C20 C19 H19B 109.0 . . ?
C18 C19 H19B 109.0 . . ?
H19A C19 H19B 107.8 . . ?
C17 C18 C19 109.85(9) . . ?
C17 C18 C23 113.15(9) . . ?
C19 C18 C23 109.51(9) . . ?
C17 C18 H18 108.1 . . ?
C19 C18 H18 108.1 . . ?
C23 C18 H18 108.1 . . ?
C2 C24 C25 116.98(9) . . ?
C2 C24 H24A 108.1 . . ?
C25 C24 H24A 108.1 . . ?
C2 C24 H24B 108.1 . . ?
C25 C24 H24B 108.1 . . ?
H24A C24 H24B 107.3 . . ?
 
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
C14 C1 C2 C3 -1.15(16) . . . . ?
C15 C1 C2 C3 179.64(10) . . . . ?
C14 C1 C2 C24 178.76(10) . . . . ?
C15 C1 C2 C24 -0.45(15) . . . . ?
C28 C27 C26 C25 -173.51(10) . . . . ?
C32 C27 C26 C25 62.95(13) . . . . ?
C23 C22 C21 C20 -55.54(14) . . . . ?
C21 C22 C23 C18 56.92(13) . . . . ?
C14 C1 C15 C16 5.56(15) . . . . ?
C2 C1 C15 C16 -175.25(10) . . . . ?
C17 C16 C15 C1 -178.96(9) . . . . ?
C32 C27 C28 C29 -54.24(14) . . . . ?
C26 C27 C28 C29 -179.09(10) . . . . ?
C30 C29 C28 C27 55.66(15) . . . . ?
C1 C2 C3 C4 1.62(16) . . . . ?
C24 C2 C3 C4 -178.29(10) . . . . ?
C2 C3 C4 C13 -0.35(17) . . . . ?
C2 C3 C4 C5 179.30(10) . . . . ?
C2 C1 C14 C13 -0.58(16) . . . . ?
C15 C1 C14 C13 178.62(10) . . . . ?
C28 C29 C30 C31 -54.91(15) . . . . ?
C13 C4 C5 O1 -179.77(10) . . . . ?
C3 C4 C5 O1 0.59(17) . . . . ?
C13 C4 C5 C6 0.40(15) . . . . ?
C3 C4 C5 C6 -179.24(10) . . . . ?
O1 C5 C6 C7 -0.05(17) . . . . ?
C4 C5 C6 C7 179.77(10) . . . . ?
O1 C5 C6 C11 -179.76(10) . . . . ?
C4 C5 C6 C11 0.07(16) . . . . ?
C11 C6 C7 C8 -0.95(17) . . . . ?
C5 C6 C7 C8 179.34(11) . . . . ?
C28 C27 C32 C31 53.92(15) . . . . ?
C26 C27 C32 C31 178.05(11) . . . . ?
C11 C10 C9 C8 -0.60(18) . . . . ?
C9 C10 C11 C6 -0.24(17) . . . . ?
C9 C10 C11 C12 179.38(11) . . . . ?
C7 C6 C11 C10 1.01(17) . . . . ?
C5 C6 C11 C10 -179.28(10) . . . . ?
C7 C6 C11 C12 -178.60(10) . . . . ?
C5 C6 C11 C12 1.10(16) . . . . ?
C6 C7 C8 C9 0.12(19) . . . . ?
C10 C9 C8 C7 0.67(19) . . . . ?
C29 C30 C31 C32 54.48(16) . . . . ?
C27 C32 C31 C30 -54.98(16) . . . . ?
C10 C11 C12 O2 -3.30(17) . . . . ?
C6 C11 C12 O2 176.31(11) . . . . ?
C10 C11 C12 C13 177.75(10) . . . . ?
C6 C11 C12 C13 -2.63(16) . . . . ?
C1 C14 C13 C4 1.87(17) . . . . ?
C1 C14 C13 C12 -177.14(10) . . . . ?
C3 C4 C13 C14 -1.39(16) . . . . ?
C5 C4 C13 C14 178.97(10) . . . . ?
C3 C4 C13 C12 177.59(10) . . . . ?
C5 C4 C13 C12 -2.06(16) . . . . ?
O2 C12 C13 C14 3.17(17) . . . . ?
C11 C12 C13 C14 -177.89(10) . . . . ?
O2 C12 C13 C4 -175.82(11) . . . . ?
C11 C12 C13 C4 3.13(16) . . . . ?
C22 C21 C20 C19 53.86(15) . . . . ?
C15 C16 C17 C18 -178.77(9) . . . . ?
C27 C26 C25 C24 173.88(9) . . . . ?
C21 C20 C19 C18 -54.77(15) . . . . ?
C16 C17 C18 C19 177.75(10) . . . . ?
C16 C17 C18 C23 -59.53(13) . . . . ?
C20 C19 C18 C17 179.76(10) . . . . ?
C20 C19 C18 C23 54.92(13) . . . . ?
C22 C23 C18 C17 -178.15(10) . . . . ?
C22 C23 C18 C19 -55.24(13) . . . . ?
C3 C2 C24 C25 -2.78(16) . . . . ?
C1 C2 C24 C25 177.30(10) . . . . ?
C26 C25 C24 C2 -179.64(9) . . . . ?
 
_refine_diff_density_max    0.325
_refine_diff_density_min   -0.210
_refine_diff_density_rms    0.041



