# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_kpk-154-si-112_mo
_database_code_depnum_ccdc_archive 'CCDC 1979917'
loop_
_audit_author_name
_audit_author_address
'Satrajit Indu'
;Indian Institute of Technology Bombay
India
;
_audit_update_record             
;
2020-01-25 deposited with the CCDC.	2020-03-02 downloaded from the CCDC.
;
_audit_creation_date             2019-12-23
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C25 H24 Br2 O5'
_chemical_formula_sum            'C25 H24 Br2 O5'
_chemical_formula_weight         564.26
_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'
Br Br -0.2901 2.4595 '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           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   12.1083(6)
_cell_length_b                   18.3620(10)
_cell_length_c                   11.0509(6)
_cell_angle_alpha                90
_cell_angle_beta                 111.208(6)
_cell_angle_gamma                90
_cell_volume                     2290.6(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9358
_cell_measurement_temperature    150
_cell_measurement_theta_max      29.7980
_cell_measurement_theta_min      2.1160
_shelx_estimated_absorpt_T_max   0.763
_shelx_estimated_absorpt_T_min   0.535
_exptl_absorpt_coefficient_mu    3.574
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.65765
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.636
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1136
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.165
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0746
_diffrn_reflns_av_unetI/netI     0.0577
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            21802
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.995
_diffrn_reflns_theta_max         24.995
_diffrn_reflns_theta_min         2.267
_diffrn_ambient_temperature      150
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -41.00  70.00   1.00    8.00    --  -20.00  72.00-180.00  111
  2  ω    -59.00  22.00   1.00    8.00    --  -20.00  72.00-108.00   81
  3  ω    -39.00  70.00   1.00    8.00    --  -20.00  72.00 108.00  109
  4  ω    -60.00 -30.00   1.00    8.00    --  -20.00 -72.00 -36.00   30
  5  ω   -110.00  70.00   1.00    8.00    --  -20.00   0.00 -36.00  180
  6  ω    -97.00 -94.00   1.00    8.00    --  -20.00 -72.00-180.00    3
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0371196000
_diffrn_orient_matrix_UB_12      0.0238165000
_diffrn_orient_matrix_UB_13      0.0186402000
_diffrn_orient_matrix_UB_21      0.0379328000
_diffrn_orient_matrix_UB_22      0.0295916000
_diffrn_orient_matrix_UB_23      0.0007017000
_diffrn_orient_matrix_UB_31      -0.0336675000
_diffrn_orient_matrix_UB_32      0.0070541000
_diffrn_orient_matrix_UB_33      -0.0662458000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3123
_reflns_number_total             4027
_reflns_odcompleteness_completeness 94.07
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     31.06
_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       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_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         0.913
_refine_diff_density_min         -0.504
_refine_diff_density_rms         0.099
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     290
_refine_ls_number_reflns         4027
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0706
_refine_ls_R_factor_gt           0.0477
_refine_ls_restrained_S_all      1.093
_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)+(0.0311P)²+4.8074P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0941
_refine_ls_wR_factor_ref         0.1032
_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:
 C17(H17), C10(H10), C8(H8)
2.b Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B), C14(H14A,H14B), C16(H16A,H16B), C13(H13A,H13B), C15(H15A,H15B)
2.c Aromatic/amide H refined with riding coordinates:
 C25(H25), C24(H24), C5(H5), C6(H6), C22(H22), C2(H2), C21(H21), C3(H3)
2.d Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C)
;
_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
Br2 Br 1.41899(4) 0.82493(3) 0.96012(5) 0.03666(16) Uani 1 1 d . . . . .
Br1 Br -0.14023(4) 0.43386(3) 0.22306(5) 0.04362(18) Uani 1 1 d . . . . .
O4 O 0.9266(3) 0.65842(18) 0.9898(3) 0.0343(8) Uani 1 1 d . . . . .
O2 O 0.4026(3) 0.50558(18) 0.6745(3) 0.0370(8) Uani 1 1 d . . . . .
O1 O 0.4209(3) 0.38383(19) 0.6709(3) 0.0408(9) Uani 1 1 d . . . . .
O3 O 0.4177(3) 0.5756(2) 0.9071(3) 0.0416(9) Uani 1 1 d . . . . .
O5 O 1.0625(3) 0.6074(2) 1.1648(3) 0.0486(10) Uani 1 1 d . . . . .
C25 C 1.0955(4) 0.7470(3) 0.9493(4) 0.0314(11) Uani 1 1 d . . . . .
H25 H 1.0143 0.7572 0.9022 0.038 Uiso 1 1 calc R . . . .
C24 C 1.1824(4) 0.7871(3) 0.9252(5) 0.0323(11) Uani 1 1 d . . . . .
H24 H 1.1616 0.8251 0.8626 0.039 Uiso 1 1 calc R . . . .
C11 C 0.7263(4) 0.6076(3) 0.8956(4) 0.0269(11) Uani 1 1 d . . . . .
C4 C 0.2429(4) 0.4388(3) 0.5334(4) 0.0295(11) Uani 1 1 d . . . . .
C23 C 1.3004(4) 0.7707(3) 0.9942(4) 0.0302(11) Uani 1 1 d . . . . .
C5 C 0.1825(4) 0.5045(3) 0.4819(4) 0.0293(11) Uani 1 1 d . . . . .
H5 H 0.2201 0.5500 0.5111 0.035 Uiso 1 1 calc R . . . .
C1 C 0.0165(4) 0.4363(3) 0.3475(5) 0.0322(11) Uani 1 1 d . . . . .
C20 C 1.1266(4) 0.6921(3) 1.0421(4) 0.0297(11) Uani 1 1 d . . . . .
C7 C 0.3644(4) 0.4385(3) 0.6320(5) 0.0327(11) Uani 1 1 d . . . . .
C9 C 0.5138(4) 0.5762(3) 0.8599(5) 0.0309(11) Uani 1 1 d . . . . .
C19 C 1.0377(4) 0.6480(3) 1.0731(5) 0.0331(12) Uani 1 1 d . . . . .
C6 C 0.0692(4) 0.5027(3) 0.3894(4) 0.0327(11) Uani 1 1 d . . . . .
H6 H 0.0284 0.5467 0.3554 0.039 Uiso 1 1 calc R . . . .
C17 C 0.8352(4) 0.6183(3) 1.0180(5) 0.0330(12) Uani 1 1 d . . . . .
H17 H 0.8668 0.5698 1.0564 0.040 Uiso 1 1 calc R . . . .
C12 C 0.7342(4) 0.5410(3) 0.8151(5) 0.0375(12) Uani 1 1 d . . . . .
H12A H 0.7657 0.4990 0.8735 0.045 Uiso 1 1 calc R . . . .
H12B H 0.7896 0.5515 0.7698 0.045 Uiso 1 1 calc R . . . .
C22 C 1.3333(4) 0.7157(3) 1.0855(5) 0.0350(12) Uani 1 1 d . . . . .
H22 H 1.4145 0.7047 1.1310 0.042 Uiso 1 1 calc R . . . .
C2 C 0.0728(4) 0.3717(3) 0.3962(5) 0.0416(13) Uani 1 1 d . . . . .
H2 H 0.0344 0.3264 0.3669 0.050 Uiso 1 1 calc R . . . .
C10 C 0.6362(4) 0.5911(3) 0.9589(4) 0.0318(11) Uani 1 1 d . . . . .
H10 H 0.6628 0.5449 1.0089 0.038 Uiso 1 1 calc R . . . .
C14 C 0.4215(4) 0.6316(3) 0.8171(5) 0.0381(13) Uani 1 1 d . . . . .
H14A H 0.4421 0.6817 0.8511 0.046 Uiso 1 1 calc R . . . .
H14B H 0.3639 0.6286 0.7269 0.046 Uiso 1 1 calc R . . . .
C8 C 0.5191(4) 0.5123(3) 0.7762(5) 0.0333(12) Uani 1 1 d . . . . .
H8 H 0.5368 0.4670 0.8302 0.040 Uiso 1 1 calc R . . . .
C21 C 1.2453(4) 0.6770(3) 1.1091(4) 0.0338(12) Uani 1 1 d . . . . .
H21 H 1.2665 0.6394 1.1724 0.041 Uiso 1 1 calc R . . . .
C3 C 0.1871(5) 0.3738(3) 0.4892(5) 0.0412(13) Uani 1 1 d . . . . .
H3 H 0.2270 0.3295 0.5225 0.049 Uiso 1 1 calc R . . . .
C18 C 0.6964(4) 0.6766(3) 0.8119(5) 0.0364(12) Uani 1 1 d . . . . .
H18A H 0.7603 0.6869 0.7797 0.055 Uiso 1 1 calc GR . . . .
H18B H 0.6877 0.7177 0.8643 0.055 Uiso 1 1 calc GR . . . .
H18C H 0.6221 0.6693 0.7382 0.055 Uiso 1 1 calc GR . . . .
C16 C 0.7916(4) 0.6615(3) 1.1132(5) 0.0408(13) Uani 1 1 d . . . . .
H16A H 0.8128 0.7136 1.1147 0.049 Uiso 1 1 calc R . . . .
H16B H 0.8270 0.6416 1.2023 0.049 Uiso 1 1 calc R . . . .
C13 C 0.6115(4) 0.5218(3) 0.7148(5) 0.0377(12) Uani 1 1 d . . . . .
H13A H 0.5859 0.5609 0.6489 0.045 Uiso 1 1 calc R . . . .
H13B H 0.6176 0.4761 0.6700 0.045 Uiso 1 1 calc R . . . .
C15 C 0.6539(4) 0.6514(3) 1.0592(5) 0.0449(14) Uani 1 1 d . . . . .
H15A H 0.6250 0.6364 1.1286 0.054 Uiso 1 1 calc R . . . .
H15B H 0.6129 0.6968 1.0184 0.054 Uiso 1 1 calc R . . . .


_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
Br2 C23 1.894(5) . ?
Br1 C1 1.899(4) . ?
O4 C19 1.340(5) . ?
O4 C17 1.454(5) . ?
O2 C7 1.340(6) . ?
O2 C8 1.457(5) . ?
O1 C7 1.203(6) . ?
O3 C9 1.436(5) . ?
O3 C14 1.442(6) . ?
O5 C19 1.205(6) . ?
C25 H25 0.9500 . ?
C25 C24 1.386(6) . ?
C25 C20 1.390(6) . ?
C24 H24 0.9500 . ?
C24 C23 1.387(6) . ?
C11 C17 1.522(6) . ?
C11 C12 1.535(7) . ?
C11 C10 1.525(6) . ?
C11 C18 1.533(7) . ?
C4 C5 1.419(7) . ?
C4 C7 1.481(6) . ?
C4 C3 1.371(7) . ?
C23 C22 1.381(7) . ?
C5 H5 0.9500 . ?
C5 C6 1.383(6) . ?
C1 C6 1.376(7) . ?
C1 C2 1.377(7) . ?
C20 C19 1.483(6) . ?
C20 C21 1.385(6) . ?
C9 C10 1.515(6) . ?
C9 C14 1.457(7) . ?
C9 C8 1.510(7) . ?
C6 H6 0.9500 . ?
C17 H17 1.0000 . ?
C17 C16 1.556(7) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.540(6) . ?
C22 H22 0.9500 . ?
C22 C21 1.382(7) . ?
C2 H2 0.9500 . ?
C2 C3 1.395(7) . ?
C10 H10 1.0000 . ?
C10 C15 1.527(7) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C8 H8 1.0000 . ?
C8 C13 1.515(7) . ?
C21 H21 0.9500 . ?
C3 H3 0.9500 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C15 1.565(7) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C15 H15A 0.9900 . ?
C15 H15B 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
C19 O4 C17 115.7(4) . . ?
C7 O2 C8 117.6(4) . . ?
C9 O3 C14 60.8(3) . . ?
C24 C25 H25 119.8 . . ?
C24 C25 C20 120.3(4) . . ?
C20 C25 H25 119.8 . . ?
C25 C24 H24 120.6 . . ?
C25 C24 C23 118.8(4) . . ?
C23 C24 H24 120.6 . . ?
C17 C11 C12 113.7(4) . . ?
C17 C11 C10 98.7(4) . . ?
C17 C11 C18 111.7(4) . . ?
C10 C11 C12 108.2(4) . . ?
C10 C11 C18 112.9(4) . . ?
C18 C11 C12 111.1(4) . . ?
C5 C4 C7 122.0(4) . . ?
C3 C4 C5 118.8(4) . . ?
C3 C4 C7 119.3(5) . . ?
C24 C23 Br2 118.8(4) . . ?
C22 C23 Br2 119.4(4) . . ?
C22 C23 C24 121.8(4) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 C4 120.4(4) . . ?
C6 C5 H5 119.8 . . ?
C6 C1 Br1 119.0(4) . . ?
C6 C1 C2 121.9(4) . . ?
C2 C1 Br1 119.1(4) . . ?
C25 C20 C19 122.8(4) . . ?
C21 C20 C25 119.4(4) . . ?
C21 C20 C19 117.8(4) . . ?
O2 C7 C4 112.3(4) . . ?
O1 C7 O2 124.2(4) . . ?
O1 C7 C4 123.5(5) . . ?
O3 C9 C10 116.7(4) . . ?
O3 C9 C14 59.8(3) . . ?
O3 C9 C8 115.8(4) . . ?
C14 C9 C10 122.9(4) . . ?
C14 C9 C8 122.8(4) . . ?
C8 C9 C10 109.6(4) . . ?
O4 C19 C20 113.3(4) . . ?
O5 C19 O4 123.3(4) . . ?
O5 C19 C20 123.5(4) . . ?
C5 C6 H6 120.5 . . ?
C1 C6 C5 119.0(5) . . ?
C1 C6 H6 120.5 . . ?
O4 C17 C11 110.9(4) . . ?
O4 C17 H17 109.7 . . ?
O4 C17 C16 111.0(4) . . ?
C11 C17 H17 109.7 . . ?
C11 C17 C16 105.6(4) . . ?
C16 C17 H17 109.7 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 C13 110.7(4) . . ?
H12A C12 H12B 108.1 . . ?
C13 C12 H12A 109.5 . . ?
C13 C12 H12B 109.5 . . ?
C23 C22 H22 120.8 . . ?
C23 C22 C21 118.4(4) . . ?
C21 C22 H22 120.8 . . ?
C1 C2 H2 120.6 . . ?
C1 C2 C3 118.9(5) . . ?
C3 C2 H2 120.6 . . ?
C11 C10 H10 106.3 . . ?
C11 C10 C15 104.7(4) . . ?
C9 C10 C11 112.4(4) . . ?
C9 C10 H10 106.3 . . ?
C9 C10 C15 119.9(4) . . ?
C15 C10 H10 106.3 . . ?
O3 C14 C9 59.4(3) . . ?
O3 C14 H14A 117.8 . . ?
O3 C14 H14B 117.8 . . ?
C9 C14 H14A 117.8 . . ?
C9 C14 H14B 117.8 . . ?
H14A C14 H14B 115.0 . . ?
O2 C8 C9 107.1(4) . . ?
O2 C8 H8 109.2 . . ?
O2 C8 C13 109.3(4) . . ?
C9 C8 H8 109.2 . . ?
C9 C8 C13 112.8(4) . . ?
C13 C8 H8 109.2 . . ?
C20 C21 H21 119.4 . . ?
C22 C21 C20 121.2(5) . . ?
C22 C21 H21 119.4 . . ?
C4 C3 C2 121.1(5) . . ?
C4 C3 H3 119.5 . . ?
C2 C3 H3 119.5 . . ?
C11 C18 H18A 109.5 . . ?
C11 C18 H18B 109.5 . . ?
C11 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C16 H16A 110.8 . . ?
C17 C16 H16B 110.8 . . ?
C17 C16 C15 104.9(4) . . ?
H16A C16 H16B 108.8 . . ?
C15 C16 H16A 110.8 . . ?
C15 C16 H16B 110.8 . . ?
C12 C13 H13A 109.1 . . ?
C12 C13 H13B 109.1 . . ?
C8 C13 C12 112.4(4) . . ?
C8 C13 H13A 109.1 . . ?
C8 C13 H13B 109.1 . . ?
H13A C13 H13B 107.9 . . ?
C10 C15 C16 102.3(4) . . ?
C10 C15 H15A 111.3 . . ?
C10 C15 H15B 111.3 . . ?
C16 C15 H15A 111.3 . . ?
C16 C15 H15B 111.3 . . ?
H15A C15 H15B 109.2 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.501
_oxdiff_exptl_absorpt_empirical_full_min 0.670
