# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2017

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
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# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
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data_mo_2017560-lln_0m_sq_s
_database_code_depnum_ccdc_archive 'CCDC 1562708'
_audit_update_record             
;
2017-07-17 deposited with the CCDC.
2017-11-07 downloaded from the CCDC.
;
_audit_creation_date             2017-07-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C29 H32 O3'
_chemical_formula_sum            'C29 H32 O3'
_chemical_formula_weight         428.54
_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'
O O 0.0106 0.0060 '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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   30.962(5)
_cell_length_b                   10.0760(18)
_cell_length_c                   20.180(4)
_cell_angle_alpha                90
_cell_angle_beta                 121.016(4)
_cell_angle_gamma                90
_cell_volume                     5395.3(17)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    1927
_cell_measurement_temperature    205
_cell_measurement_theta_max      22.05
_cell_measurement_theta_min      2.265
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.067
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6594
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0856 before and 0.0597 after correction. The Ratio of minimum to maximum transmission is 0.8844. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.055
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1840
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0717
_diffrn_reflns_av_unetI/netI     0.0801
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            20538
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.537
_diffrn_reflns_theta_min         1.535
_diffrn_ambient_temperature      205
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3492
_reflns_number_total             6152
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.303
_refine_diff_density_min         -0.241
_refine_diff_density_rms         0.054
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.962
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     299
_refine_ls_number_reflns         6152
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.1100
_refine_ls_R_factor_gt           0.0602
_refine_ls_restrained_S_all      0.963
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0956P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1559
_refine_ls_wR_factor_ref         0.1836
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O3-H3
 0.84 with sigma of 0.02
 H28A-H3
 2.15 with sigma of 0.02
 H29C-H3
 2.15 with sigma of 0.02
3.a Ternary CH refined with riding coordinates:
 C8(H8), C9(H9)
3.b Aromatic/amide H refined with riding coordinates:
 C17(H17), C21(H21), C1(H1), C11(H11), C14(H14), C13(H13), C5(H5), C12(H12),
 C2(H2), C3(H3A), C4(H4)
3.c Idealised Me refined as rotating group:
 C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C27(H27A,H27B,H27C), C24(H24A,H24B,
 H24C), C25(H25A,H25B,H25C), C23(H23A,H23B,H23C)
;
_atom_sites_solution_hydrogens   mixed
_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
O3 O 0.40464(6) 0.35950(17) 0.41438(9) 0.0380(4) Uani 1 1 d D . . . .
O1 O 0.28436(5) 0.72350(16) 0.59029(8) 0.0366(4) Uani 1 1 d . . . . .
O2 O 0.38626(6) 0.64454(17) 0.75457(8) 0.0438(4) Uani 1 1 d . . . . .
C17 C 0.31998(8) 0.4953(2) 0.47483(11) 0.0271(5) Uani 1 1 d . . . . .
H17 H 0.2888 0.5386 0.4545 0.033 Uiso 1 1 calc R . . . .
C7 C 0.36632(8) 0.7233(2) 0.70128(11) 0.0312(5) Uani 1 1 d . . . . .
C19 C 0.38372(8) 0.3953(2) 0.45755(11) 0.0269(5) Uani 1 1 d . . . . .
C26 C 0.30337(8) 0.4841(2) 0.33703(11) 0.0277(5) Uani 1 1 d . . . . .
C16 C 0.34838(8) 0.4697(2) 0.55375(11) 0.0277(5) Uani 1 1 d . . . . .
C18 C 0.33664(8) 0.4583(2) 0.42496(10) 0.0252(5) Uani 1 1 d . . . . .
C8 C 0.33489(8) 0.6728(2) 0.61757(11) 0.0293(5) Uani 1 1 d . . . . .
H8 H 0.3480 0.7114 0.5863 0.035 Uiso 1 1 calc R . . . .
C15 C 0.25386(8) 0.6147(2) 0.57697(11) 0.0315(5) Uani 1 1 d . . . . .
C9 C 0.33181(8) 0.5207(2) 0.60840(11) 0.0306(5) Uani 1 1 d . . . . .
H9 H 0.3537 0.4803 0.6599 0.037 Uiso 1 1 calc R . . . .
C21 C 0.39340(8) 0.4023(2) 0.58283(11) 0.0316(5) Uani 1 1 d . . . . .
H21 H 0.4120 0.3829 0.6360 0.038 Uiso 1 1 calc R . . . .
C20 C 0.41257(8) 0.3614(2) 0.53671(11) 0.0299(5) Uani 1 1 d . . . . .
C10 C 0.27750(8) 0.4953(2) 0.58406(11) 0.0302(5) Uani 1 1 d . . . . .
C28 C 0.29110(8) 0.3526(2) 0.29182(11) 0.0350(6) Uani 1 1 d . . . . .
H28A H 0.3222 0.3082 0.3043 0.052 Uiso 1 1 calc DGR . . . .
H28B H 0.2716 0.3708 0.2368 0.052 Uiso 1 1 calc GR . . . .
H28C H 0.2718 0.2959 0.3059 0.052 Uiso 1 1 calc GR . . . .
C29 C 0.32923(9) 0.5848(2) 0.31051(12) 0.0381(6) Uani 1 1 d . . . . .
H29A H 0.3341 0.6683 0.3374 0.057 Uiso 1 1 calc GR . . . .
H29B H 0.3081 0.5991 0.2552 0.057 Uiso 1 1 calc GR . . . .
H29C H 0.3617 0.5501 0.3223 0.057 Uiso 1 1 calc DGR . . . .
C6 C 0.36975(8) 0.8692(2) 0.71446(12) 0.0337(5) Uani 1 1 d . . . . .
C1 C 0.35531(8) 0.9609(2) 0.65464(13) 0.0380(6) Uani 1 1 d . . . . .
H1 H 0.3420 0.9305 0.6037 0.046 Uiso 1 1 calc R . . . .
C27 C 0.25215(8) 0.5441(3) 0.31480(12) 0.0378(6) Uani 1 1 d . . . . .
H27A H 0.2349 0.4856 0.3319 0.057 Uiso 1 1 calc GR . . . .
H27B H 0.2320 0.5545 0.2591 0.057 Uiso 1 1 calc GR . . . .
H27C H 0.2572 0.6301 0.3394 0.057 Uiso 1 1 calc GR . . . .
C22 C 0.46261(8) 0.2849(3) 0.57134(12) 0.0370(6) Uani 1 1 d . . . . .
C11 C 0.25072(10) 0.3782(2) 0.57110(13) 0.0401(6) Uani 1 1 d . . . . .
H11 H 0.2661 0.2958 0.5749 0.048 Uiso 1 1 calc R . . . .
C14 C 0.20442(9) 0.6245(3) 0.55912(12) 0.0385(6) Uani 1 1 d . . . . .
H14 H 0.1892 0.7071 0.5552 0.046 Uiso 1 1 calc R . . . .
C13 C 0.17842(10) 0.5063(3) 0.54729(13) 0.0442(6) Uani 1 1 d . . . . .
H13 H 0.1448 0.5089 0.5355 0.053 Uiso 1 1 calc R . . . .
C5 C 0.38837(9) 0.9171(3) 0.78935(13) 0.0433(6) Uani 1 1 d . . . . .
H5 H 0.3983 0.8572 0.8304 0.052 Uiso 1 1 calc R . . . .
C12 C 0.20076(10) 0.3844(3) 0.55244(13) 0.0459(7) Uani 1 1 d . . . . .
H12 H 0.1821 0.3058 0.5433 0.055 Uiso 1 1 calc R . . . .
C2 C 0.36036(9) 1.0951(3) 0.66946(15) 0.0461(6) Uani 1 1 d . . . . .
H2 H 0.3514 1.1559 0.6291 0.055 Uiso 1 1 calc R . . . .
C3 C 0.37872(10) 1.1400(3) 0.74432(16) 0.0517(7) Uani 1 1 d . . . . .
H3A H 0.3819 1.2316 0.7547 0.062 Uiso 1 1 calc R . . . .
C4 C 0.39230(10) 1.0507(3) 0.80342(16) 0.0548(8) Uani 1 1 d . . . . .
H4 H 0.4044 1.0818 0.8539 0.066 Uiso 1 1 calc R . . . .
C24 C 0.50251(10) 0.3679(3) 0.56616(16) 0.0539(7) Uani 1 1 d . . . . .
H24A H 0.4912 0.3848 0.5123 0.081 Uiso 1 1 calc GR . . . .
H24B H 0.5341 0.3196 0.5900 0.081 Uiso 1 1 calc GR . . . .
H24C H 0.5073 0.4516 0.5929 0.081 Uiso 1 1 calc GR . . . .
C25 C 0.48411(10) 0.2563(3) 0.65699(14) 0.0650(9) Uani 1 1 d . . . . .
H25A H 0.4907 0.3394 0.6849 0.098 Uiso 1 1 calc GR . . . .
H25B H 0.5153 0.2067 0.6773 0.098 Uiso 1 1 calc GR . . . .
H25C H 0.4600 0.2047 0.6633 0.098 Uiso 1 1 calc GR . . . .
C23 C 0.45548(10) 0.1523(3) 0.53056(16) 0.0592(8) Uani 1 1 d . . . . .
H23A H 0.4308 0.0997 0.5347 0.089 Uiso 1 1 calc GR . . . .
H23B H 0.4873 0.1051 0.5545 0.089 Uiso 1 1 calc GR . . . .
H23C H 0.4438 0.1678 0.4764 0.089 Uiso 1 1 calc GR . . . .
H3 H 0.3980(7) 0.368(2) 0.3698(10) 0.18(2) Uiso 1 1 d 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
O3 C19 1.375(2) . ?
O3 H3 0.817(19) . ?
O1 C8 1.458(3) . ?
O1 C15 1.380(3) . ?
O2 C7 1.218(3) . ?
C17 H17 0.9400 . ?
C17 C16 1.390(3) . ?
C17 C18 1.398(3) . ?
C7 C8 1.538(3) . ?
C7 C6 1.487(3) . ?
C19 C18 1.404(3) . ?
C19 C20 1.413(3) . ?
C26 C18 1.547(3) . ?
C26 C28 1.541(3) . ?
C26 C29 1.549(3) . ?
C26 C27 1.532(3) . ?
C16 C9 1.525(3) . ?
C16 C21 1.381(3) . ?
C8 H8 0.9900 . ?
C8 C9 1.540(3) . ?
C15 C10 1.377(3) . ?
C15 C14 1.384(3) . ?
C9 H9 0.9900 . ?
C9 C10 1.511(3) . ?
C21 H21 0.9400 . ?
C21 C20 1.399(3) . ?
C20 C22 1.539(3) . ?
C10 C11 1.387(3) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 H28C 0.9700 . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 H29C 0.9700 . ?
C6 C1 1.398(3) . ?
C6 C5 1.397(3) . ?
C1 H1 0.9400 . ?
C1 C2 1.376(3) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 H27C 0.9700 . ?
C22 C24 1.539(3) . ?
C22 C25 1.526(3) . ?
C22 C23 1.524(4) . ?
C11 H11 0.9400 . ?
C11 C12 1.392(3) . ?
C14 H14 0.9400 . ?
C14 C13 1.387(3) . ?
C13 H13 0.9400 . ?
C13 C12 1.387(4) . ?
C5 H5 0.9400 . ?
C5 C4 1.368(4) . ?
C12 H12 0.9400 . ?
C2 H2 0.9400 . ?
C2 C3 1.388(3) . ?
C3 H3A 0.9400 . ?
C3 C4 1.375(4) . ?
C4 H4 0.9400 . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 H24C 0.9700 . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 H25C 0.9700 . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 H23C 0.9700 . ?

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
C19 O3 H3 137.4(15) . . ?
C15 O1 C8 106.76(17) . . ?
C16 C17 H17 119.2 . . ?
C16 C17 C18 121.67(19) . . ?
C18 C17 H17 119.2 . . ?
O2 C7 C8 120.0(2) . . ?
O2 C7 C6 121.94(19) . . ?
C6 C7 C8 118.04(19) . . ?
O3 C19 C18 122.42(17) . . ?
O3 C19 C20 115.04(18) . . ?
C18 C19 C20 122.53(18) . . ?
C18 C26 C29 110.44(17) . . ?
C28 C26 C18 110.46(17) . . ?
C28 C26 C29 111.86(17) . . ?
C27 C26 C18 112.28(16) . . ?
C27 C26 C28 105.28(17) . . ?
C27 C26 C29 106.36(18) . . ?
C17 C16 C9 121.07(19) . . ?
C21 C16 C17 118.82(18) . . ?
C21 C16 C9 120.04(18) . . ?
C17 C18 C19 117.56(17) . . ?
C17 C18 C26 120.41(18) . . ?
C19 C18 C26 122.02(17) . . ?
O1 C8 C7 104.31(16) . . ?
O1 C8 H8 109.6 . . ?
O1 C8 C9 108.41(16) . . ?
C7 C8 H8 109.6 . . ?
C7 C8 C9 115.24(18) . . ?
C9 C8 H8 109.6 . . ?
O1 C15 C14 123.2(2) . . ?
C10 C15 O1 113.6(2) . . ?
C10 C15 C14 123.2(2) . . ?
C16 C9 C8 113.51(17) . . ?
C16 C9 H9 108.5 . . ?
C8 C9 H9 108.5 . . ?
C10 C9 C16 116.13(17) . . ?
C10 C9 C8 101.38(18) . . ?
C10 C9 H9 108.5 . . ?
C16 C21 H21 118.5 . . ?
C16 C21 C20 122.94(18) . . ?
C20 C21 H21 118.5 . . ?
C19 C20 C22 122.46(18) . . ?
C21 C20 C19 116.31(19) . . ?
C21 C20 C22 121.23(18) . . ?
C15 C10 C9 109.2(2) . . ?
C15 C10 C11 119.3(2) . . ?
C11 C10 C9 131.5(2) . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C1 C6 C7 122.49(19) . . ?
C5 C6 C7 119.1(2) . . ?
C5 C6 C1 118.4(2) . . ?
C6 C1 H1 119.6 . . ?
C2 C1 C6 120.8(2) . . ?
C2 C1 H1 119.6 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C20 C22 C24 110.6(2) . . ?
C25 C22 C20 111.00(19) . . ?
C25 C22 C24 106.4(2) . . ?
C23 C22 C20 111.23(19) . . ?
C23 C22 C24 109.7(2) . . ?
C23 C22 C25 107.7(2) . . ?
C10 C11 H11 120.5 . . ?
C10 C11 C12 119.1(2) . . ?
C12 C11 H11 120.5 . . ?
C15 C14 H14 121.6 . . ?
C15 C14 C13 116.7(2) . . ?
C13 C14 H14 121.6 . . ?
C14 C13 H13 119.2 . . ?
C12 C13 C14 121.6(2) . . ?
C12 C13 H13 119.2 . . ?
C6 C5 H5 119.7 . . ?
C4 C5 C6 120.5(2) . . ?
C4 C5 H5 119.7 . . ?
C11 C12 H12 120.0 . . ?
C13 C12 C11 120.1(2) . . ?
C13 C12 H12 120.0 . . ?
C1 C2 H2 120.2 . . ?
C1 C2 C3 119.6(3) . . ?
C3 C2 H2 120.2 . . ?
C2 C3 H3A 120.0 . . ?
C4 C3 C2 120.1(3) . . ?
C4 C3 H3A 120.0 . . ?
C5 C4 C3 120.6(2) . . ?
C5 C4 H4 119.7 . . ?
C3 C4 H4 119.7 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?

_platon_squeeze_details          'TITL mo_2017560-lln_0m_a.res in C2/c'
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 0.226 0.250 233 60 ' '
2 0.500 -0.226 0.750 233 60 ' '
3 0.000 0.274 0.750 233 60 ' '
4 0.000 0.726 0.250 233 60 ' '


_olex2_submission_special_instructions 'No special instructions were received'
