data_2
_audit_creation_date               2022-04-08
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number             2014/6
_publ_contact_author_address      
;
Department of Chemistry
Nanoscience Center
University of Jyvaskyla
P.O. Box 35
Jyvaskyla FI-40014
Finland
;
_publ_contact_author_email        'kari.t.rissanen@jyu.fi'
_publ_contact_author_name         'K. T. Rissanen'
_publ_contact_author_phone        '+358 50562372199'
_publ_section_title 

; Crystal structure of C₂₇H₄₄ (MA-Compound2)
;

loop_ 
 _publ_author_name 
 _publ_author_address 

 'M. Aly' # Author 1 
;
Department of Chemistry
Nanoscience Center
University of Jyvaskyla
P.O. Box 35
Jyvaskyla FI-40014
Finland
; 
 'K. Rissanen' # Author 2 
; 
Department of Chemistry
Nanoscience Center
University of Jyvaskyla
P.O. Box 35
Jyvaskyla FI-40014
Finland
; 
'J. S. Ward' # Author 3 
; 
Department of Chemistry
Nanoscience Center
University of Jyvaskyla
P.O. Box 35
Jyvaskyla FI-40014
Finland
; 
 
_publ_section_abstract 

; 
The crystal structure of C₂₇H₄₄ (MA-Compound2) is reported.
; 
 
_publ_section_comment 
; 
The asymmetric cell contained one molecule of C₂₇H₄₄. The absolute 
configuration of the structure was assigned based on an unchanging 
chiral centre in the synthetic procedure. The Flack parameter gave a 
nonsensical value due to the use of Mo radiation on an enantiopure 
light atom structure and, as per convention, was omitted from the 
final CIF.
;

_publ_section_exptl_prep 
# Brief details or a reference. Include solvent if known 
; 
The title compound was recrystallised by MA. 
The sample ID is MA-Compound2.
; 

_publ_section_references
;
Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.

Nonius (2001). COLLECT. Nonius BV, Delft, The Netherlands. 
 
Otwinowski, Z. & Minor, W. (1997). Methods in Enzymology, Vol. 276, 
edited by C. W. Carter Jr & R. M. Sweet, pp. 307--326. 
New York: Academic Press.

Sheldrick, G.M. (2015). Acta Cryst. A71, 3-8.

Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8.
;
_chemical_name_common              ?
_chemical_name_systematic          ?
_chemical_formula_moiety           'C27 H44'
_chemical_formula_sum              'C27 H44'
_chemical_formula_weight           368.62
_chemical_absolute_configuration   'syn'
_chemical_melting_point            ?
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'

_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.
;
_space_group_crystal_system        'orthorhombic'
_space_group_IT_number             19
_space_group_name_H-M_alt          'P 21 21 21'
_space_group_name_Hall             'P 2ac 2ab'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-x+1/2, -y, z+1/2'
 '-x, y+1/2, -z+1/2'
 'x+1/2, -y+1/2, -z'

_cell_length_a                     7.5850(2)
_cell_length_b                     15.9238(4)
_cell_length_c                     19.4795(4)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       2352.77(10)
_cell_formula_units_Z              4
_cell_measurement_reflns_used      3404
_cell_measurement_temperature      170
_cell_measurement_theta_min        0.407
_cell_measurement_theta_max        28.700
_shelx_estimated_absorpt_T_max     0.986
_shelx_estimated_absorpt_T_min     0.977
_exptl_absorpt_coefficient_mu      0.057
_exptl_absorpt_correction_T_max    0.7458
_exptl_absorpt_correction_T_min    0.5138
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details    
 'SADABS-2012/1 (Bruker,2012) was used for absorption correction. wR2(int) was 0.0930 before and 0.0768 after correction. The Ratio of minimum to maximum transmission is 0.6889. The λ/2 correction factor is 0.0015.'
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              colourless
_exptl_crystal_colour_primary      colourless
_exptl_crystal_density_diffrn      1.041
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         block
_exptl_crystal_F_000               824
_exptl_crystal_size_max            0.4
_exptl_crystal_size_mid            0.3
_exptl_crystal_size_min            0.24
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0518
_diffrn_reflns_av_unetI/netI       0.0578
_diffrn_reflns_Laue_measured_fraction_full  0.993
_diffrn_reflns_Laue_measured_fraction_max  0.994
_diffrn_reflns_limit_h_max         8
_diffrn_reflns_limit_h_min         -9
_diffrn_reflns_limit_k_max         20
_diffrn_reflns_limit_k_min         -19
_diffrn_reflns_limit_l_max         24
_diffrn_reflns_limit_l_min         -24
_diffrn_reflns_number              17685
_diffrn_reflns_point_group_measured_fraction_full  0.994
_diffrn_reflns_point_group_measured_fraction_max  0.994
_diffrn_reflns_theta_full          25.242
_diffrn_reflns_theta_max           27.101
_diffrn_reflns_theta_min           2.091
_diffrn_ambient_temperature        170
_diffrn_detector_area_resol_mean   ?
_diffrn_measured_fraction_theta_full  0.993
_diffrn_measured_fraction_theta_max  0.994
_diffrn_measurement_device_type    'Bruker APEX-II CCD'
_diffrn_measurement_method         'ω scans'
_diffrn_radiation_monochromator    'graphite'
_diffrn_radiation_type             MoK\a
_diffrn_radiation_wavelength       0.71073
_diffrn_source                     ?
_reflns_Friedel_coverage           0.758
_reflns_Friedel_fraction_full      0.996
_reflns_Friedel_fraction_max       0.994
_reflns_number_gt                  3861
_reflns_number_total               5169
_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.
;
_reflns_threshold_expression       'I > 2σ(I)'
_computing_cell_refinement         ?
_computing_data_collection         ?
_computing_data_reduction          ?
_computing_molecular_graphics      'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material    'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement    'ShelXL (Sheldrick, 2015)'
_computing_structure_solution      ?
_refine_diff_density_max           0.275
_refine_diff_density_min           -0.167
_refine_diff_density_rms           0.030
_refine_ls_abs_structure_details
;
 Flack x determined using 1361 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.035
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       249
_refine_ls_number_reflns           5169
_refine_ls_number_restraints       0
_refine_ls_R_factor_all            0.0785
_refine_ls_R_factor_gt             0.0531
_refine_ls_restrained_S_all        1.035
_refine_ls_shift/su_max            0.001
_refine_ls_shift/su_mean           0.000
_refine_ls_structure_factor_coef   Fsqd
_refine_ls_weighting_details      
 'w=1/[σ²(Fo²)+(0.0502P)²+0.4050P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.1181
_refine_ls_wR_factor_ref           0.1314
_refine_special_details            ?
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C8(H8), C9(H9), C14(H14), C17(H17), C20(H20), C25(H25)
2.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C7(H7A,H7B), C11(H11A,H11B), C12(H12A,H12B),
 C15(H15A,H15B), C16(H16A,H16B), C22(H22A,H22B), C23(H23A,H23B), C24(H24A,H24B)
2.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6)
2.d Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C21(H21A,H21B,H21C), C26(H26A,H26B,
 H26C), C27(H27A,H27B,H27C)
;
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary       dual
_atom_sites_solution_secondary     ?
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 0.4290(5) 0.6487(2) 0.24324(15) 0.0651(9) Uani 1 1 d . . . . .
 H1A H 0.3085 0.6446 0.2625 0.078 Uiso 1 1 calc R . . . .
 H1B H 0.4678 0.7079 0.2473 0.078 Uiso 1 1 calc R . . . .
 C2 C 0.4241(5) 0.6242(3) 0.16702(16) 0.0774(10) Uani 1 1 d . . . . .
 H2A H 0.3591 0.5706 0.1617 0.093 Uiso 1 1 calc R . . . .
 H2B H 0.3603 0.6679 0.1408 0.093 Uiso 1 1 calc R . . . .
 C3 C 0.6045(5) 0.6145(2) 0.13866(16) 0.0638(8) Uani 1 1 d . . . . .
 H3 H 0.6204 0.6156 0.0903 0.077 Uiso 1 1 calc R . . . .
 C4 C 0.7443(4) 0.60437(18) 0.17874(14) 0.0563(8) Uani 1 1 d . . . . .
 H4 H 0.8566 0.5997 0.1575 0.068 Uiso 1 1 calc R . . . .
 C5 C 0.7362(4) 0.59988(15) 0.25374(14) 0.0460(6) Uani 1 1 d . . . . .
 C6 C 0.8834(4) 0.60207(17) 0.29126(14) 0.0489(6) Uani 1 1 d . . . . .
 H6 H 0.9924 0.6026 0.2673 0.059 Uiso 1 1 calc R . . . .
 C7 C 0.8906(4) 0.60368(19) 0.36739(14) 0.0480(6) Uani 1 1 d . . . . .
 H7A H 0.9316 0.6598 0.3824 0.058 Uiso 1 1 calc R . . . .
 H7B H 0.9783 0.5619 0.3831 0.058 Uiso 1 1 calc R . . . .
 C8 C 0.7136(3) 0.58491(16) 0.40187(14) 0.0413(6) Uani 1 1 d . . . . .
 H8 H 0.6970 0.5226 0.4035 0.050 Uiso 1 1 calc R . . . .
 C9 C 0.5601(3) 0.62351(16) 0.36120(13) 0.0405(6) Uani 1 1 d . . . . .
 H9 H 0.5833 0.6853 0.3592 0.049 Uiso 1 1 calc R . . . .
 C10 C 0.5540(4) 0.59248(17) 0.28558(13) 0.0452(6) Uani 1 1 d . . . . .
 C11 C 0.3848(3) 0.61283(19) 0.39949(14) 0.0480(6) Uani 1 1 d . . . . .
 H11A H 0.3510 0.5528 0.3984 0.058 Uiso 1 1 calc R . . . .
 H11B H 0.2924 0.6448 0.3749 0.058 Uiso 1 1 calc R . . . .
 C12 C 0.3902(4) 0.64235(17) 0.47480(14) 0.0468(6) Uani 1 1 d . . . . .
 H12A H 0.4061 0.7040 0.4761 0.056 Uiso 1 1 calc R . . . .
 H12B H 0.2763 0.6291 0.4971 0.056 Uiso 1 1 calc R . . . .
 C13 C 0.5400(3) 0.60027(15) 0.51491(13) 0.0400(6) Uani 1 1 d . . . . .
 C14 C 0.7104(3) 0.61841(16) 0.47462(13) 0.0403(6) Uani 1 1 d . . . . .
 H14 H 0.7166 0.6809 0.4702 0.048 Uiso 1 1 calc R . . . .
 C15 C 0.8584(4) 0.59428(19) 0.52410(14) 0.0515(7) Uani 1 1 d . . . . .
 H15A H 0.9677 0.6257 0.5136 0.062 Uiso 1 1 calc R . . . .
 H15B H 0.8833 0.5333 0.5218 0.062 Uiso 1 1 calc R . . . .
 C16 C 0.7855(3) 0.61877(18) 0.59513(14) 0.0472(6) Uani 1 1 d . . . . .
 H16A H 0.8497 0.6681 0.6134 0.057 Uiso 1 1 calc R . . . .
 H16B H 0.7995 0.5716 0.6278 0.057 Uiso 1 1 calc R . . . .
 C17 C 0.5862(3) 0.64016(15) 0.58546(13) 0.0417(6) Uani 1 1 d . . . . .
 H17 H 0.5786 0.7024 0.5794 0.050 Uiso 1 1 calc R . . . .
 C18 C 0.4960(5) 0.49996(19) 0.28076(16) 0.0652(9) Uani 1 1 d . . . . .
 H18A H 0.5144 0.4796 0.2338 0.098 Uiso 1 1 calc GR . . . .
 H18B H 0.3708 0.4954 0.2926 0.098 Uiso 1 1 calc GR . . . .
 H18C H 0.5659 0.4661 0.3127 0.098 Uiso 1 1 calc GR . . . .
 C19 C 0.5069(4) 0.50539(16) 0.52321(14) 0.0508(7) Uani 1 1 d . . . . .
 H19A H 0.4948 0.4795 0.4778 0.076 Uiso 1 1 calc GR . . . .
 H19B H 0.3985 0.4965 0.5496 0.076 Uiso 1 1 calc GR . . . .
 H19C H 0.6065 0.4798 0.5475 0.076 Uiso 1 1 calc GR . . . .
 C20 C 0.4770(4) 0.61854(17) 0.64943(13) 0.0448(6) Uani 1 1 d . . . . .
 H20 H 0.4926 0.5573 0.6589 0.054 Uiso 1 1 calc R . . . .
 C21 C 0.2797(4) 0.6348(2) 0.63934(15) 0.0556(7) Uani 1 1 d . . . . .
 H21A H 0.2181 0.6270 0.6831 0.083 Uiso 1 1 calc GR . . . .
 H21B H 0.2328 0.5954 0.6053 0.083 Uiso 1 1 calc GR . . . .
 H21C H 0.2621 0.6925 0.6232 0.083 Uiso 1 1 calc GR . . . .
 C22 C 0.5488(4) 0.66728(18) 0.71154(13) 0.0504(7) Uani 1 1 d . . . . .
 H22A H 0.6756 0.6540 0.7165 0.061 Uiso 1 1 calc R . . . .
 H22B H 0.5394 0.7281 0.7015 0.061 Uiso 1 1 calc R . . . .
 C23 C 0.4583(5) 0.6504(2) 0.78053(14) 0.0614(8) Uani 1 1 d . . . . .
 H23A H 0.3333 0.6680 0.7776 0.074 Uiso 1 1 calc R . . . .
 H23B H 0.4610 0.5894 0.7902 0.074 Uiso 1 1 calc R . . . .
 C24 C 0.5472(4) 0.69726(18) 0.83914(14) 0.0555(7) Uani 1 1 d . . . . .
 H24A H 0.5659 0.7561 0.8245 0.067 Uiso 1 1 calc R . . . .
 H24B H 0.6649 0.6720 0.8467 0.067 Uiso 1 1 calc R . . . .
 C25 C 0.4492(5) 0.6982(2) 0.90789(15) 0.0619(8) Uani 1 1 d . . . . .
 H25 H 0.3330 0.7260 0.8995 0.074 Uiso 1 1 calc R . . . .
 C26 C 0.4110(7) 0.6145(2) 0.93551(18) 0.0928(14) Uani 1 1 d . . . . .
 H26A H 0.3298 0.5851 0.9046 0.139 Uiso 1 1 calc GR . . . .
 H26B H 0.3568 0.6200 0.9810 0.139 Uiso 1 1 calc GR . . . .
 H26C H 0.5209 0.5825 0.9394 0.139 Uiso 1 1 calc GR . . . .
 C27 C 0.5462(6) 0.7517(2) 0.95998(15) 0.0771(11) Uani 1 1 d . . . . .
 H27A H 0.6637 0.7281 0.9681 0.116 Uiso 1 1 calc GR . . . .
 H27B H 0.4799 0.7526 1.0032 0.116 Uiso 1 1 calc GR . . . .
 H27C H 0.5577 0.8091 0.9424 0.116 Uiso 1 1 calc GR . . . .


_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 H1A 0.9900 . ?
 C1 H1B 0.9900 . ?
 C1 C2 1.536(4) . ?
 C1 C10 1.543(4) . ?
 C2 H2A 0.9900 . ?
 C2 H2B 0.9900 . ?
 C2 C3 1.484(5) . ?
 C3 H3 0.9500 . ?
 C3 C4 1.327(4) . ?
 C4 H4 0.9500 . ?
 C4 C5 1.464(4) . ?
 C5 C6 1.335(4) . ?
 C5 C10 1.520(4) . ?
 C6 H6 0.9500 . ?
 C6 C7 1.484(4) . ?
 C7 H7A 0.9900 . ?
 C7 H7B 0.9900 . ?
 C7 C8 1.531(4) . ?
 C8 H8 1.0000 . ?
 C8 C9 1.537(3) . ?
 C8 C14 1.514(4) . ?
 C9 H9 1.0000 . ?
 C9 C10 1.554(4) . ?
 C9 C11 1.534(4) . ?
 C10 C18 1.540(4) . ?
 C11 H11A 0.9900 . ?
 C11 H11B 0.9900 . ?
 C11 C12 1.541(4) . ?
 C12 H12A 0.9900 . ?
 C12 H12B 0.9900 . ?
 C12 C13 1.534(4) . ?
 C13 C14 1.539(3) . ?
 C13 C17 1.554(4) . ?
 C13 C19 1.540(3) . ?
 C14 H14 1.0000 . ?
 C14 C15 1.528(4) . ?
 C15 H15A 0.9900 . ?
 C15 H15B 0.9900 . ?
 C15 C16 1.540(4) . ?
 C16 H16A 0.9900 . ?
 C16 H16B 0.9900 . ?
 C16 C17 1.561(4) . ?
 C17 H17 1.0000 . ?
 C17 C20 1.536(4) . ?
 C18 H18A 0.9800 . ?
 C18 H18B 0.9800 . ?
 C18 H18C 0.9800 . ?
 C19 H19A 0.9800 . ?
 C19 H19B 0.9800 . ?
 C19 H19C 0.9800 . ?
 C20 H20 1.0000 . ?
 C20 C21 1.531(4) . ?
 C20 C22 1.537(4) . ?
 C21 H21A 0.9800 . ?
 C21 H21B 0.9800 . ?
 C21 H21C 0.9800 . ?
 C22 H22A 0.9900 . ?
 C22 H22B 0.9900 . ?
 C22 C23 1.533(4) . ?
 C23 H23A 0.9900 . ?
 C23 H23B 0.9900 . ?
 C23 C24 1.522(4) . ?
 C24 H24A 0.9900 . ?
 C24 H24B 0.9900 . ?
 C24 C25 1.532(4) . ?
 C25 H25 1.0000 . ?
 C25 C26 1.466(5) . ?
 C25 C27 1.516(4) . ?
 C26 H26A 0.9800 . ?
 C26 H26B 0.9800 . ?
 C26 H26C 0.9800 . ?
 C27 H27A 0.9800 . ?
 C27 H27B 0.9800 . ?
 C27 H27C 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
 H1A C1 H1B 107.8 . . ?
 C2 C1 H1A 109.1 . . ?
 C2 C1 H1B 109.1 . . ?
 C2 C1 C10 112.6(3) . . ?
 C10 C1 H1A 109.1 . . ?
 C10 C1 H1B 109.1 . . ?
 C1 C2 H2A 109.4 . . ?
 C1 C2 H2B 109.4 . . ?
 H2A C2 H2B 108.0 . . ?
 C3 C2 C1 111.3(3) . . ?
 C3 C2 H2A 109.4 . . ?
 C3 C2 H2B 109.4 . . ?
 C2 C3 H3 119.0 . . ?
 C4 C3 C2 122.0(3) . . ?
 C4 C3 H3 119.0 . . ?
 C3 C4 H4 118.0 . . ?
 C3 C4 C5 124.1(3) . . ?
 C5 C4 H4 118.0 . . ?
 C4 C5 C10 116.7(3) . . ?
 C6 C5 C4 120.7(3) . . ?
 C6 C5 C10 122.6(2) . . ?
 C5 C6 H6 117.3 . . ?
 C5 C6 C7 125.3(3) . . ?
 C7 C6 H6 117.3 . . ?
 C6 C7 H7A 108.8 . . ?
 C6 C7 H7B 108.8 . . ?
 C6 C7 C8 113.8(2) . . ?
 H7A C7 H7B 107.7 . . ?
 C8 C7 H7A 108.8 . . ?
 C8 C7 H7B 108.8 . . ?
 C7 C8 H8 108.5 . . ?
 C7 C8 C9 111.1(2) . . ?
 C9 C8 H8 108.5 . . ?
 C14 C8 C7 110.9(2) . . ?
 C14 C8 H8 108.5 . . ?
 C14 C8 C9 109.2(2) . . ?
 C8 C9 H9 106.3 . . ?
 C8 C9 C10 112.6(2) . . ?
 C10 C9 H9 106.3 . . ?
 C11 C9 C8 111.2(2) . . ?
 C11 C9 H9 106.3 . . ?
 C11 C9 C10 113.6(2) . . ?
 C1 C10 C9 109.9(2) . . ?
 C5 C10 C1 107.2(2) . . ?
 C5 C10 C9 109.6(2) . . ?
 C5 C10 C18 108.0(2) . . ?
 C18 C10 C1 110.3(3) . . ?
 C18 C10 C9 111.7(2) . . ?
 C9 C11 H11A 108.8 . . ?
 C9 C11 H11B 108.8 . . ?
 C9 C11 C12 114.0(2) . . ?
 H11A C11 H11B 107.7 . . ?
 C12 C11 H11A 108.8 . . ?
 C12 C11 H11B 108.8 . . ?
 C11 C12 H12A 109.3 . . ?
 C11 C12 H12B 109.3 . . ?
 H12A C12 H12B 107.9 . . ?
 C13 C12 C11 111.8(2) . . ?
 C13 C12 H12A 109.3 . . ?
 C13 C12 H12B 109.3 . . ?
 C12 C13 C14 106.3(2) . . ?
 C12 C13 C17 116.0(2) . . ?
 C12 C13 C19 111.2(2) . . ?
 C14 C13 C17 100.6(2) . . ?
 C14 C13 C19 112.0(2) . . ?
 C19 C13 C17 110.2(2) . . ?
 C8 C14 C13 115.1(2) . . ?
 C8 C14 H14 105.7 . . ?
 C8 C14 C15 119.3(2) . . ?
 C13 C14 H14 105.7 . . ?
 C15 C14 C13 104.3(2) . . ?
 C15 C14 H14 105.7 . . ?
 C14 C15 H15A 111.0 . . ?
 C14 C15 H15B 111.0 . . ?
 C14 C15 C16 103.8(2) . . ?
 H15A C15 H15B 109.0 . . ?
 C16 C15 H15A 111.0 . . ?
 C16 C15 H15B 111.0 . . ?
 C15 C16 H16A 110.3 . . ?
 C15 C16 H16B 110.3 . . ?
 C15 C16 C17 107.1(2) . . ?
 H16A C16 H16B 108.5 . . ?
 C17 C16 H16A 110.3 . . ?
 C17 C16 H16B 110.3 . . ?
 C13 C17 C16 103.7(2) . . ?
 C13 C17 H17 106.7 . . ?
 C16 C17 H17 106.7 . . ?
 C20 C17 C13 120.3(2) . . ?
 C20 C17 C16 112.1(2) . . ?
 C20 C17 H17 106.7 . . ?
 C10 C18 H18A 109.5 . . ?
 C10 C18 H18B 109.5 . . ?
 C10 C18 H18C 109.5 . . ?
 H18A C18 H18B 109.5 . . ?
 H18A C18 H18C 109.5 . . ?
 H18B C18 H18C 109.5 . . ?
 C13 C19 H19A 109.5 . . ?
 C13 C19 H19B 109.5 . . ?
 C13 C19 H19C 109.5 . . ?
 H19A C19 H19B 109.5 . . ?
 H19A C19 H19C 109.5 . . ?
 H19B C19 H19C 109.5 . . ?
 C17 C20 H20 107.8 . . ?
 C17 C20 C22 109.5(2) . . ?
 C21 C20 C17 112.7(2) . . ?
 C21 C20 H20 107.8 . . ?
 C21 C20 C22 111.2(2) . . ?
 C22 C20 H20 107.8 . . ?
 C20 C21 H21A 109.5 . . ?
 C20 C21 H21B 109.5 . . ?
 C20 C21 H21C 109.5 . . ?
 H21A C21 H21B 109.5 . . ?
 H21A C21 H21C 109.5 . . ?
 H21B C21 H21C 109.5 . . ?
 C20 C22 H22A 108.2 . . ?
 C20 C22 H22B 108.2 . . ?
 H22A C22 H22B 107.4 . . ?
 C23 C22 C20 116.3(2) . . ?
 C23 C22 H22A 108.2 . . ?
 C23 C22 H22B 108.2 . . ?
 C22 C23 H23A 109.2 . . ?
 C22 C23 H23B 109.2 . . ?
 H23A C23 H23B 107.9 . . ?
 C24 C23 C22 111.9(3) . . ?
 C24 C23 H23A 109.2 . . ?
 C24 C23 H23B 109.2 . . ?
 C23 C24 H24A 108.2 . . ?
 C23 C24 H24B 108.2 . . ?
 C23 C24 C25 116.4(3) . . ?
 H24A C24 H24B 107.3 . . ?
 C25 C24 H24A 108.2 . . ?
 C25 C24 H24B 108.2 . . ?
 C24 C25 H25 106.8 . . ?
 C26 C25 C24 114.1(3) . . ?
 C26 C25 H25 106.8 . . ?
 C26 C25 C27 111.2(3) . . ?
 C27 C25 C24 110.8(3) . . ?
 C27 C25 H25 106.8 . . ?
 C25 C26 H26A 109.5 . . ?
 C25 C26 H26B 109.5 . . ?
 C25 C26 H26C 109.5 . . ?
 H26A C26 H26B 109.5 . . ?
 H26A C26 H26C 109.5 . . ?
 H26B C26 H26C 109.5 . . ?
 C25 C27 H27A 109.5 . . ?
 C25 C27 H27B 109.5 . . ?
 C25 C27 H27C 109.5 . . ?
 H27A C27 H27B 109.5 . . ?
 H27A C27 H27C 109.5 . . ?
 H27B C27 H27C 109.5 . . ?

_olex2_submission_special_instructions  'No special instructions were received'
