data_mo_D8V5466_0m-1a
_audit_contact_author_address
;Department of Chemistry, University of Copenhagen, Universitetsparken 5, DK-2100
 Copenhagen Ø, Denmark
;
_audit_contact_author_email       vbrp@chem.ku.dk
_audit_contact_author_name        'Viktor B. R. Pedersen'
_audit_creation_method
;FinalCif V125 by Daniel Kratzert, Freiburg 2023, 
https://dkratzert.de/finalcif.html
;
_publ_contact_author_id_orcid     0000-0003-0661-6351
_publ_section_references
;Sheldrick, G.M. (2015). Acta Cryst. A71, 3-8.
Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8.
;
_shelx_SHELXL_version_number      '2019/2'
_chemical_name_systematic         ?
_chemical_name_common             ?
_chemical_formula_sum             'C28 H30'
_chemical_formula_moiety          ?
_chemical_formula_weight          366.52
_chemical_melting_point           ?
_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                    16.0713(8)
_cell_length_b                    5.9999(3)
_cell_length_c                    10.4377(5)
_cell_angle_alpha                 90
_cell_angle_beta                  92.484(2)
_cell_angle_gamma                 90
_cell_volume                      1005.52(9)
_cell_formula_units_Z             2
_cell_measurement_temperature     100(2)
_cell_measurement_reflns_used     8788
_cell_measurement_theta_min       3.807
_cell_measurement_theta_max       32.7035
_exptl_crystal_description        Prism
_exptl_crystal_colour             yellow
_exptl_crystal_recrystallization_method ?
_exptl_crystal_density_meas       ?
_exptl_crystal_density_method     ?
_exptl_crystal_density_diffrn     1.211
_exptl_crystal_F_000              396
_exptl_crystal_size_max           0.219
_exptl_crystal_size_mid           0.177
_exptl_crystal_size_min           0.173
_exptl_absorpt_coefficient_mu     0.068
_exptl_absorpt_correction_type    multi-scan
_exptl_absorpt_correction_T_min   0.7221
_exptl_absorpt_correction_T_max   0.7467
_exptl_absorpt_process_details
;SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction: 
Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., J. Appl. Cryst. 48 
(2015) 3-10
;
_exptl_absorpt_special_details    ?
_shelx_estimated_absorpt_T_min    0.985
_shelx_estimated_absorpt_T_max    0.988
_exptl_transmission_factor_min    ?
_exptl_transmission_factor_max    ?
_exptl_special_details            ?
_diffrn_ambient_temperature       100(2)
_diffrn_ambient_environment       N~2~
_diffrn_radiation_type            MoK\a
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_monochromator   'mirror optics'
_diffrn_measurement_ambient_temperature_device_make 'Oxford Cryostream 800'
_diffrn_radiation_probe           x-ray
_diffrn_source                    'microfocus sealed X-ray tube'
_diffrn_source_type               'Incoatec I\ms'
_diffrn_source_voltage            50.0
_diffrn_source_current            1.0
_diffrn_detector                  CPAD
_diffrn_detector_type             'Bruker PHOTON II'
_diffrn_detector_area_resol_mean  7.41
_diffrn_measurement_device        'three-circle diffractometer'
_diffrn_measurement_device_type   'Bruker D8 VENTURE dual wavelength Mo/Cu'
_diffrn_measurement_method        'ω and φ scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_reflns_number             26009
_diffrn_reflns_av_unetI/netI      0.0365
_diffrn_reflns_av_R_equivalents   0.0642
_diffrn_reflns_theta_min          2.537
_diffrn_reflns_theta_max          30.012
_diffrn_reflns_theta_full         25.242
_diffrn_reflns_limit_h_min        -22
_diffrn_reflns_limit_h_max        22
_diffrn_reflns_limit_k_min        -8
_diffrn_reflns_limit_k_max        8
_diffrn_reflns_limit_l_min        -14
_diffrn_reflns_limit_l_max        14
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total              2946
_reflns_number_gt                 2320
_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 BIS V6.2.14/2020-04-30'
_computing_cell_refinement        'SAINT V8.40A'
_computing_data_reduction         'SAINT V8.40A'
_computing_structure_solution     'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement   'SHELXL-2019/2 (Sheldrick, 2019)'
_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)+(0.0641P)²+0.3485P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary      direct
_atom_sites_solution_secondary    ?
_atom_sites_solution_hydrogens    geom
_refine_ls_hydrogen_treatment     constr
_refine_ls_number_reflns          2946
_refine_ls_number_parameters      130
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.0670
_refine_ls_R_factor_gt            0.0477
_refine_ls_wR_factor_ref          0.1250
_refine_ls_wR_factor_gt           0.1152
_refine_ls_goodness_of_fit_ref    1.038
_refine_ls_restrained_S_all       1.038
_refine_ls_shift/su_max           0.000
_refine_ls_shift/su_mean          0.000
_refine_diff_density_max          0.402
_refine_diff_density_min          -0.242
_refine_diff_density_rms          0.052
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        .

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'

_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_
_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_1 C 0.37323(7) 0.42327(18) 0.67566(10) 0.0123(2) Uani 1 1 d . . . . .
C2_1 C 0.35447(7) 0.26514(19) 0.76761(11) 0.0145(2) Uani 1 1 d . . . . .
H2_1 H 0.390867 0.142983 0.784831 0.017 Uiso 1 1 calc R U . . .
C3_1 C 0.28160(7) 0.28830(19) 0.83411(10) 0.0143(2) Uani 1 1 d . . . . .
H3_1 H 0.268773 0.179677 0.896469 0.017 Uiso 1 1 calc R U . . .
C4_1 C 0.22656(7) 0.46733(18) 0.81174(10) 0.0120(2) Uani 1 1 d . . . . .
C5_1 C 0.24746(7) 0.62659(19) 0.72008(10) 0.0135(2) Uani 1 1 d . . . . .
H5_1 H 0.211718 0.750362 0.703608 0.016 Uiso 1 1 calc R U . . .
C6_1 C 0.31967(7) 0.60515(18) 0.65340(10) 0.0129(2) Uani 1 1 d . . . . .
C7_1 C 0.44327(7) 0.44208(18) 0.59044(10) 0.0123(2) Uani 1 1 d . . . . .
C8_1 C 0.56725(7) 0.36132(19) 0.48252(10) 0.0125(2) Uani 1 1 d . . . . .
C9_1 C 0.51099(7) 0.30090(19) 0.57375(10) 0.0136(2) Uani 1 1 d . . . . .
H9_1 H 0.518328 0.168547 0.622910 0.016 Uiso 1 1 calc R U . . .
C10_1 C 0.14528(7) 0.48775(19) 0.88233(10) 0.0129(2) Uani 1 1 d . . . . .
C11_1 C 0.15002(8) 0.3645(2) 1.01127(11) 0.0184(3) Uani 1 1 d . . . . .
H11A_1 H 0.099596 0.395180 1.057781 0.028 Uiso 1 1 calc R U . . .
H11B_1 H 0.198958 0.415824 1.062280 0.028 Uiso 1 1 calc R U . . .
H11C_1 H 0.154544 0.203879 0.996096 0.028 Uiso 1 1 calc R U . . .
C12_1 C 0.64618(7) 0.24406(19) 0.44759(11) 0.0153(2) Uani 1 1 d . . . . .
H12A_1 H 0.634131 0.093489 0.412712 0.018 Uiso 1 1 calc R U . . .
H12B_1 H 0.685600 0.230986 0.522764 0.018 Uiso 1 1 calc R U . . .
C13_1 C 0.07415(7) 0.3858(2) 0.79820(12) 0.0201(3) Uani 1 1 d . . . . .
H13A_1 H 0.021736 0.398780 0.842224 0.030 Uiso 1 1 calc R U . . .
H13B_1 H 0.086071 0.228181 0.782513 0.030 Uiso 1 1 calc R U . . .
H13C_1 H 0.069317 0.465424 0.716238 0.030 Uiso 1 1 calc R U . . .
C14_1 C 0.12359(7) 0.7330(2) 0.90859(11) 0.0168(2) Uani 1 1 d . . . . .
H14A_1 H 0.073207 0.739939 0.958079 0.025 Uiso 1 1 calc R U . . .
H14B_1 H 0.113853 0.811444 0.826968 0.025 Uiso 1 1 calc R U . . .
H14C_1 H 0.169885 0.803625 0.957429 0.025 Uiso 1 1 calc R U . . .


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_1 C2_1 1.3919(15) . ?
C1_1 C6_1 1.4030(15) . ?
C1_1 C7_1 1.4690(15) . ?
C2_1 C3_1 1.3940(15) . ?
C2_1 H2_1 0.9500 . ?
C3_1 C4_1 1.4046(15) . ?
C3_1 H3_1 0.9500 . ?
C4_1 C5_1 1.4032(15) . ?
C4_1 C10_1 1.5322(15) . ?
C5_1 C6_1 1.3849(15) . ?
C5_1 H5_1 0.9500 . ?
C6_1 C12_1 1.5102(15) 3_666 ?
C7_1 C9_1 1.3960(15) . ?
C7_1 C8_1 1.4103(15) 3_666 ?
C8_1 C9_1 1.3894(15) . ?
C8_1 C12_1 1.5090(15) . ?
C9_1 H9_1 0.9500 . ?
C10_1 C11_1 1.5345(15) . ?
C10_1 C13_1 1.5380(16) . ?
C10_1 C14_1 1.5393(16) . ?
C11_1 H11A_1 0.9800 . ?
C11_1 H11B_1 0.9800 . ?
C11_1 H11C_1 0.9800 . ?
C12_1 H12A_1 0.9900 . ?
C12_1 H12B_1 0.9900 . ?
C13_1 H13A_1 0.9800 . ?
C13_1 H13B_1 0.9800 . ?
C13_1 H13C_1 0.9800 . ?
C14_1 H14A_1 0.9800 . ?
C14_1 H14B_1 0.9800 . ?
C14_1 H14C_1 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
C2_1 C1_1 C6_1 119.65(10) . . ?
C2_1 C1_1 C7_1 131.64(10) . . ?
C6_1 C1_1 C7_1 108.70(9) . . ?
C1_1 C2_1 C3_1 119.15(10) . . ?
C1_1 C2_1 H2_1 120.4 . . ?
C3_1 C2_1 H2_1 120.4 . . ?
C2_1 C3_1 C4_1 122.01(10) . . ?
C2_1 C3_1 H3_1 119.0 . . ?
C4_1 C3_1 H3_1 119.0 . . ?
C5_1 C4_1 C3_1 117.81(10) . . ?
C5_1 C4_1 C10_1 120.51(10) . . ?
C3_1 C4_1 C10_1 121.67(10) . . ?
C6_1 C5_1 C4_1 120.66(10) . . ?
C6_1 C5_1 H5_1 119.7 . . ?
C4_1 C5_1 H5_1 119.7 . . ?
C5_1 C6_1 C1_1 120.70(10) . . ?
C5_1 C6_1 C12_1 129.26(10) . 3_666 ?
C1_1 C6_1 C12_1 110.04(9) . 3_666 ?
C9_1 C7_1 C8_1 121.07(10) . 3_666 ?
C9_1 C7_1 C1_1 130.61(10) . . ?
C8_1 C7_1 C1_1 108.31(9) 3_666 . ?
C9_1 C8_1 C7_1 121.47(10) . 3_666 ?
C9_1 C8_1 C12_1 128.52(10) . . ?
C7_1 C8_1 C12_1 109.99(9) 3_666 . ?
C8_1 C9_1 C7_1 117.47(10) . . ?
C8_1 C9_1 H9_1 121.3 . . ?
C7_1 C9_1 H9_1 121.3 . . ?
C4_1 C10_1 C11_1 111.86(9) . . ?
C4_1 C10_1 C13_1 108.77(9) . . ?
C11_1 C10_1 C13_1 108.46(10) . . ?
C4_1 C10_1 C14_1 111.50(9) . . ?
C11_1 C10_1 C14_1 107.90(9) . . ?
C13_1 C10_1 C14_1 108.26(10) . . ?
C10_1 C11_1 H11A_1 109.5 . . ?
C10_1 C11_1 H11B_1 109.5 . . ?
H11A_1 C11_1 H11B_1 109.5 . . ?
C10_1 C11_1 H11C_1 109.5 . . ?
H11A_1 C11_1 H11C_1 109.5 . . ?
H11B_1 C11_1 H11C_1 109.5 . . ?
C8_1 C12_1 C6_1 102.95(9) . 3_666 ?
C8_1 C12_1 H12A_1 111.2 . . ?
C6_1 C12_1 H12A_1 111.2 3_666 . ?
C8_1 C12_1 H12B_1 111.2 . . ?
C6_1 C12_1 H12B_1 111.2 3_666 . ?
H12A_1 C12_1 H12B_1 109.1 . . ?
C10_1 C13_1 H13A_1 109.5 . . ?
C10_1 C13_1 H13B_1 109.5 . . ?
H13A_1 C13_1 H13B_1 109.5 . . ?
C10_1 C13_1 H13C_1 109.5 . . ?
H13A_1 C13_1 H13C_1 109.5 . . ?
H13B_1 C13_1 H13C_1 109.5 . . ?
C10_1 C14_1 H14A_1 109.5 . . ?
C10_1 C14_1 H14B_1 109.5 . . ?
H14A_1 C14_1 H14B_1 109.5 . . ?
C10_1 C14_1 H14C_1 109.5 . . ?
H14A_1 C14_1 H14C_1 109.5 . . ?
H14B_1 C14_1 H14C_1 109.5 . . ?

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
C6_1 C1_1 C2_1 C3_1 1.35(16) . . . . ?
C7_1 C1_1 C2_1 C3_1 -179.04(11) . . . . ?
C1_1 C2_1 C3_1 C4_1 -0.36(17) . . . . ?
C2_1 C3_1 C4_1 C5_1 -0.65(16) . . . . ?
C2_1 C3_1 C4_1 C10_1 178.11(10) . . . . ?
C3_1 C4_1 C5_1 C6_1 0.68(16) . . . . ?
C10_1 C4_1 C5_1 C6_1 -178.10(10) . . . . ?
C4_1 C5_1 C6_1 C1_1 0.29(16) . . . . ?
C4_1 C5_1 C6_1 C12_1 -179.68(11) . . . 3_666 ?
C2_1 C1_1 C6_1 C5_1 -1.33(16) . . . . ?
C7_1 C1_1 C6_1 C5_1 178.98(10) . . . . ?
C2_1 C1_1 C6_1 C12_1 178.65(10) . . . 3_666 ?
C7_1 C1_1 C6_1 C12_1 -1.04(12) . . . 3_666 ?
C2_1 C1_1 C7_1 C9_1 2.4(2) . . . . ?
C6_1 C1_1 C7_1 C9_1 -177.98(11) . . . . ?
C2_1 C1_1 C7_1 C8_1 -178.71(11) . . . 3_666 ?
C6_1 C1_1 C7_1 C8_1 0.93(12) . . . 3_666 ?
C7_1 C8_1 C9_1 C7_1 0.17(18) 3_666 . . . ?
C12_1 C8_1 C9_1 C7_1 178.26(11) . . . . ?
C8_1 C7_1 C9_1 C8_1 -0.17(18) 3_666 . . . ?
C1_1 C7_1 C9_1 C8_1 178.63(11) . . . . ?
C5_1 C4_1 C10_1 C11_1 -156.41(10) . . . . ?
C3_1 C4_1 C10_1 C11_1 24.86(14) . . . . ?
C5_1 C4_1 C10_1 C13_1 83.82(13) . . . . ?
C3_1 C4_1 C10_1 C13_1 -94.91(12) . . . . ?
C5_1 C4_1 C10_1 C14_1 -35.48(14) . . . . ?
C3_1 C4_1 C10_1 C14_1 145.78(11) . . . . ?
C9_1 C8_1 C12_1 C6_1 -178.11(11) . . . 3_666 ?
C7_1 C8_1 C12_1 C6_1 0.15(12) 3_666 . . 3_666 ?

