# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_exp_392
_database_code_depnum_ccdc_archive 'CCDC 2108408'
loop_
_audit_author_name
_audit_author_address
'Juntaro Nogami'
;Tokyo Institute of Technology
Japan
;
_audit_update_record             
;
2021-09-08 deposited with the CCDC.	2021-12-20 downloaded from the CCDC.
;
_audit_creation_date             2021-08-04
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        
6-Methoxy-2,3-bis(4-methoxyphenyl)benzo[de]chromene
_chemical_formula_moiety         '2(C27 H22 O4)'
_chemical_formula_sum            'C56 H46 O6'
_chemical_formula_weight         814.93
_chemical_melting_point          451-453
_chemical_oxdiff_formula         'C56 H46 O6 '
_chemical_oxdiff_usercomment     220K
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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.6823(4)
_cell_length_b                   10.4434(4)
_cell_length_c                   11.6367(5)
_cell_angle_alpha                82.076(4)
_cell_angle_beta                 78.416(4)
_cell_angle_gamma                65.109(4)
_cell_volume                     1043.73(8)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    6202
_cell_measurement_temperature    210
_cell_measurement_theta_max      30.3390
_cell_measurement_theta_min      2.2160
_shelx_estimated_absorpt_T_max   0.984
_shelx_estimated_absorpt_T_min   0.968
_exptl_absorpt_coefficient_mu    0.083
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.96144
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
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    1.297
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             430
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0152
_diffrn_reflns_av_unetI/netI     0.0176
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.933
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            16753
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.933
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.469
_diffrn_reflns_theta_min         2.154
_diffrn_ambient_temperature      210
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.933
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     74.00 103.00   0.50   11.41    --   20.00  54.00  93.14   58
  2  ω    -65.00  23.00   0.50   11.41    --   20.00  54.00 -60.00  176
  3  ω     72.00 107.00   0.50   11.41    --   20.00  54.00 -60.00   70
  4  ω    -73.00 -23.00   0.50   11.41    --   20.00  54.00-180.00  100
  5  ω     66.00 101.00   0.50   11.41    --   20.00  54.00-180.00   70
  6  ω    -72.00  62.00   0.50   11.41    --   20.00  54.00  30.00  268
  7  ω    -71.00  -7.00   0.50   11.41    --   20.00  54.00 120.00  128
  8  ω     16.00  42.00   0.50   11.41    --   20.00  54.00 120.00   52
  9  ω    -73.00 -26.00   0.50   11.41    --   20.00  54.00-120.00   94
 10  ω    -71.00  69.00   0.50   11.41    --   20.00  54.00   0.00  280
 11  ω    -24.00  28.00   0.50   11.41    --   20.00  54.00 150.00  104
 12  ω     83.00 108.00   0.50   11.41    --   20.00  54.00 150.00   50
 13  ω    -69.00  60.00   0.50   11.41    --   20.00  54.00 -90.00  258
 14  ω    -69.00   4.00   0.50   11.41    --   20.00  54.00  93.14  146
;
_diffrn_measurement_device       'two-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Mini II (JP)'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0614135000
_diffrn_orient_matrix_UB_12      -0.0052419000
_diffrn_orient_matrix_UB_13      -0.0467180000
_diffrn_orient_matrix_UB_21      0.0446151000
_diffrn_orient_matrix_UB_22      0.0025680000
_diffrn_orient_matrix_UB_23      0.0403986000
_diffrn_orient_matrix_UB_31      0.0304780000
_diffrn_orient_matrix_UB_32      -0.0747814000
_diffrn_orient_matrix_UB_33      0.0084151000
_diffrn_oxdiff_digest_frames     
;
016dae52a6b42d0e81d47e053083f6087f0002588c7
;
_diffrn_oxdiff_digest_hkl        
;
01c1d119e49fda450e27a61d92f342c196b2b5
;
_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              'Rigaku (Mo) X-ray Source'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4621
_reflns_number_total             5933
_reflns_odcompleteness_completeness 99.06
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_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         0.258
_refine_diff_density_min         -0.242
_refine_diff_density_rms         0.046
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     283
_refine_ls_number_reflns         5933
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0594
_refine_ls_R_factor_gt           0.0464
_refine_ls_restrained_S_all      1.062
_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)+(0.0754P)²+0.1325P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1312
_refine_ls_wR_factor_ref         0.1404
_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.a Aromatic/amide H refined with riding coordinates:
 C00C(H00C), C00E(H00E), C00F(H00F), C00G(H00G), C00H(H00H), C00J(H00J),
 C00L(H00L), C00M(H00M), C00N(H00N), C00O(H00O), C00P(H00P), C00R(H00R),
 C00S(H00S)
2.b Idealised Me refined as rotating group:
 C00T(H00A,H00B,H00D), C00U(H00I,H00K,H00Q), C00V(H00T,H00U,H00V)
;
_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
O001 O 0.25349(9) 0.85380(9) 0.53616(7) 0.03891(19) Uani 1 1 d . . . . .
O002 O 0.68858(12) 0.22255(9) 0.95806(8) 0.0487(2) Uani 1 1 d . . . . .
O003 O -0.16302(11) 0.65943(13) 0.94114(10) 0.0613(3) Uani 1 1 d . . . . .
O004 O 0.85433(12) 0.86710(12) 0.28126(9) 0.0614(3) Uani 1 1 d . . . . .
C005 C 0.52414(12) 0.55562(11) 0.70983(9) 0.0310(2) Uani 1 1 d . . . . .
C006 C 0.46689(12) 0.67565(11) 0.62130(9) 0.0311(2) Uani 1 1 d . . . . .
C007 C 0.63069(12) 0.32848(11) 0.87443(9) 0.0334(2) Uani 1 1 d . . . . .
C008 C 0.57634(12) 0.71419(11) 0.53370(9) 0.0317(2) Uani 1 1 d . . . . .
C009 C 0.51249(12) 0.83010(11) 0.45204(9) 0.0321(2) Uani 1 1 d . . . . .
C00A C 0.35140(13) 0.89805(11) 0.45457(9) 0.0340(2) Uani 1 1 d . . . . .
C00B C 0.31420(12) 0.74668(11) 0.62011(9) 0.0330(2) Uani 1 1 d . . . . .
C00C C 0.56209(13) 0.31645(12) 0.78506(10) 0.0354(2) Uani 1 1 d . . . . .
H00C H 0.551156 0.232388 0.779343 0.043 Uiso 1 1 calc R . . . .
C00D C 0.18935(12) 0.72469(11) 0.70513(10) 0.0334(2) Uani 1 1 d . . . . .
C00E C 0.64676(14) 0.45338(12) 0.88210(10) 0.0390(2) Uani 1 1 d . . . . .
H00E H 0.693247 0.461592 0.942679 0.047 Uiso 1 1 calc R . . . .
C00F C 0.50958(13) 0.43028(12) 0.70388(10) 0.0360(2) Uani 1 1 d . . . . .
H00F H 0.463007 0.421923 0.643405 0.043 Uiso 1 1 calc R . . . .
C00G C 0.73441(13) 0.64741(12) 0.52445(10) 0.0384(2) Uani 1 1 d . . . . .
H00G H 0.778420 0.568535 0.575444 0.046 Uiso 1 1 calc R . . . .
C00H C 0.59433(13) 0.56510(12) 0.80061(10) 0.0367(2) Uani 1 1 d . . . . .
H00H H 0.605944 0.648866 0.806175 0.044 Uiso 1 1 calc R . . . .
C00I C 0.60784(14) 0.87957(12) 0.36572(10) 0.0372(2) Uani 1 1 d . . . . .
C00J C 0.28602(15) 1.00908(12) 0.37671(10) 0.0408(3) Uani 1 1 d . . . . .
H00J H 0.178464 1.052393 0.379687 0.049 Uiso 1 1 calc R . . . .
C00K C -0.04587(13) 0.68428(13) 0.86823(11) 0.0409(3) Uani 1 1 d . . . . .
C00L C 0.53931(16) 0.99476(13) 0.28655(11) 0.0436(3) Uani 1 1 d . . . . .
H00L H 0.601593 1.028783 0.229635 0.052 Uiso 1 1 calc R . . . .
C00M C 0.05002(14) 0.73353(14) 0.90382(11) 0.0433(3) Uani 1 1 d . . . . .
H00M H 0.036460 0.753712 0.982593 0.052 Uiso 1 1 calc R . . . .
C00N C 0.16670(15) 0.75287(14) 0.82180(11) 0.0434(3) Uani 1 1 d . . . . .
H00N H 0.231955 0.785993 0.846295 0.052 Uiso 1 1 calc R . . . .
C00O C 0.38253(16) 1.05653(13) 0.29287(11) 0.0448(3) Uani 1 1 d . . . . .
H00O H 0.338454 1.132728 0.239627 0.054 Uiso 1 1 calc R . . . .
C00P C 0.83167(14) 0.69530(14) 0.43968(11) 0.0446(3) Uani 1 1 d . . . . .
H00P H 0.939241 0.648160 0.435260 0.053 Uiso 1 1 calc R . . . .
C00Q C 0.77107(15) 0.80939(14) 0.36404(11) 0.0432(3) Uani 1 1 d . . . . .
C00R C 0.09049(14) 0.67651(15) 0.67097(11) 0.0455(3) Uani 1 1 d . . . . .
H00R H 0.102588 0.657918 0.591953 0.055 Uiso 1 1 calc R . . . .
C00S C -0.02459(15) 0.65578(16) 0.75137(13) 0.0520(3) Uani 1 1 d . . . . .
H00S H -0.089385 0.622025 0.726979 0.062 Uiso 1 1 calc R . . . .
C00T C 0.6724(2) 0.09450(16) 0.95543(14) 0.0627(4) Uani 1 1 d . . . . .
H00A H 0.721529 0.054638 0.879766 0.094 Uiso 1 1 calc GR . . . .
H00B H 0.563758 0.112933 0.967522 0.094 Uiso 1 1 calc GR . . . .
H00D H 0.720823 0.028162 1.017189 0.094 Uiso 1 1 calc GR . . . .
C00U C -0.18092(18) 0.67664(17) 1.06333(14) 0.0622(4) Uani 1 1 d . . . . .
H00I H -0.212623 0.775656 1.075809 0.093 Uiso 1 1 calc GR . . . .
H00K H -0.083586 0.621196 1.091259 0.093 Uiso 1 1 calc GR . . . .
H00Q H -0.258746 0.644796 1.106109 0.093 Uiso 1 1 calc GR . . . .
C00V C 1.0119(2) 0.8246(3) 0.2905(2) 0.0948(7) Uani 1 1 d . . . . .
H00T H 1.054332 0.882111 0.234937 0.142 Uiso 1 1 calc GR . . . .
H00U H 1.068845 0.725962 0.273159 0.142 Uiso 1 1 calc GR . . . .
H00V H 1.020057 0.836839 0.369626 0.142 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
O001 C00A 1.3783(13) . ?
O001 C00B 1.3882(13) . ?
O002 C007 1.3731(13) . ?
O002 C00T 1.4155(17) . ?
O003 C00K 1.3691(15) . ?
O003 C00U 1.425(2) . ?
O004 C00Q 1.3705(15) . ?
O004 C00V 1.421(2) . ?
C005 C006 1.4927(14) . ?
C005 C00F 1.3865(15) . ?
C005 C00H 1.4004(14) . ?
C006 C008 1.4615(15) . ?
C006 C00B 1.3485(15) . ?
C007 C00C 1.3864(15) . ?
C007 C00E 1.3936(16) . ?
C008 C009 1.4281(15) . ?
C008 C00G 1.3771(15) . ?
C009 C00A 1.4117(15) . ?
C009 C00I 1.4192(15) . ?
C00A C00J 1.3744(15) . ?
C00B C00D 1.4777(15) . ?
C00C H00C 0.9400 . ?
C00C C00F 1.3923(15) . ?
C00D C00N 1.3836(16) . ?
C00D C00R 1.3931(16) . ?
C00E H00E 0.9400 . ?
C00E C00H 1.3812(16) . ?
C00F H00F 0.9400 . ?
C00G H00G 0.9400 . ?
C00G C00P 1.4133(17) . ?
C00H H00H 0.9400 . ?
C00I C00L 1.4157(17) . ?
C00I C00Q 1.4324(18) . ?
C00J H00J 0.9400 . ?
C00J C00O 1.4003(17) . ?
C00K C00M 1.3832(17) . ?
C00K C00S 1.3885(19) . ?
C00L H00L 0.9400 . ?
C00L C00O 1.3674(19) . ?
C00M H00M 0.9400 . ?
C00M C00N 1.3907(17) . ?
C00N H00N 0.9400 . ?
C00O H00O 0.9400 . ?
C00P H00P 0.9400 . ?
C00P C00Q 1.3669(19) . ?
C00R H00R 0.9400 . ?
C00R C00S 1.3756(18) . ?
C00S H00S 0.9400 . ?
C00T H00A 0.9700 . ?
C00T H00B 0.9700 . ?
C00T H00D 0.9700 . ?
C00U H00I 0.9700 . ?
C00U H00K 0.9700 . ?
C00U H00Q 0.9700 . ?
C00V H00T 0.9700 . ?
C00V H00U 0.9700 . ?
C00V H00V 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
C00A O001 C00B 119.31(8) . . ?
C007 O002 C00T 117.93(10) . . ?
C00K O003 C00U 117.68(11) . . ?
C00Q O004 C00V 117.06(13) . . ?
C00F C005 C006 120.47(9) . . ?
C00F C005 C00H 117.94(10) . . ?
C00H C005 C006 121.59(9) . . ?
C008 C006 C005 120.08(9) . . ?
C00B C006 C005 120.12(10) . . ?
C00B C006 C008 119.78(10) . . ?
O002 C007 C00C 124.23(10) . . ?
O002 C007 C00E 115.77(9) . . ?
C00C C007 C00E 119.99(10) . . ?
C009 C008 C006 116.69(9) . . ?
C00G C008 C006 125.02(10) . . ?
C00G C008 C009 118.29(10) . . ?
C00A C009 C008 120.45(10) . . ?
C00A C009 C00I 118.06(10) . . ?
C00I C009 C008 121.48(10) . . ?
O001 C00A C009 120.48(9) . . ?
C00J C00A O001 117.49(10) . . ?
C00J C00A C009 122.04(11) . . ?
O001 C00B C00D 110.59(9) . . ?
C006 C00B O001 123.10(10) . . ?
C006 C00B C00D 126.31(10) . . ?
C007 C00C H00C 120.4 . . ?
C007 C00C C00F 119.26(10) . . ?
C00F C00C H00C 120.4 . . ?
C00N C00D C00B 120.45(10) . . ?
C00N C00D C00R 117.96(11) . . ?
C00R C00D C00B 121.59(10) . . ?
C007 C00E H00E 120.0 . . ?
C00H C00E C007 119.95(10) . . ?
C00H C00E H00E 120.0 . . ?
C005 C00F C00C 121.77(10) . . ?
C005 C00F H00F 119.1 . . ?
C00C C00F H00F 119.1 . . ?
C008 C00G H00G 119.4 . . ?
C008 C00G C00P 121.21(11) . . ?
C00P C00G H00G 119.4 . . ?
C005 C00H H00H 119.5 . . ?
C00E C00H C005 121.09(10) . . ?
C00E C00H H00H 119.5 . . ?
C009 C00I C00Q 117.43(11) . . ?
C00L C00I C009 119.47(11) . . ?
C00L C00I C00Q 123.10(11) . . ?
C00A C00J H00J 120.6 . . ?
C00A C00J C00O 118.80(11) . . ?
C00O C00J H00J 120.6 . . ?
O003 C00K C00M 124.52(12) . . ?
O003 C00K C00S 115.95(11) . . ?
C00M C00K C00S 119.53(11) . . ?
C00I C00L H00L 120.0 . . ?
C00O C00L C00I 120.00(11) . . ?
C00O C00L H00L 120.0 . . ?
C00K C00M H00M 120.4 . . ?
C00K C00M C00N 119.28(11) . . ?
C00N C00M H00M 120.4 . . ?
C00D C00N C00M 121.79(11) . . ?
C00D C00N H00N 119.1 . . ?
C00M C00N H00N 119.1 . . ?
C00J C00O H00O 119.2 . . ?
C00L C00O C00J 121.62(11) . . ?
C00L C00O H00O 119.2 . . ?
C00G C00P H00P 119.6 . . ?
C00Q C00P C00G 120.74(11) . . ?
C00Q C00P H00P 119.6 . . ?
O004 C00Q C00I 113.74(12) . . ?
C00P C00Q O004 125.51(12) . . ?
C00P C00Q C00I 120.75(11) . . ?
C00D C00R H00R 119.6 . . ?
C00S C00R C00D 120.85(11) . . ?
C00S C00R H00R 119.6 . . ?
C00K C00S H00S 119.7 . . ?
C00R C00S C00K 120.57(11) . . ?
C00R C00S H00S 119.7 . . ?
O002 C00T H00A 109.5 . . ?
O002 C00T H00B 109.5 . . ?
O002 C00T H00D 109.5 . . ?
H00A C00T H00B 109.5 . . ?
H00A C00T H00D 109.5 . . ?
H00B C00T H00D 109.5 . . ?
O003 C00U H00I 109.5 . . ?
O003 C00U H00K 109.5 . . ?
O003 C00U H00Q 109.5 . . ?
H00I C00U H00K 109.5 . . ?
H00I C00U H00Q 109.5 . . ?
H00K C00U H00Q 109.5 . . ?
O004 C00V H00T 109.5 . . ?
O004 C00V H00U 109.5 . . ?
O004 C00V H00V 109.5 . . ?
H00T C00V H00U 109.5 . . ?
H00T C00V H00V 109.5 . . ?
H00U C00V H00V 109.5 . . ?

_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
;
_oxdiff_exptl_absorpt_empirical_full_max 1.118
_oxdiff_exptl_absorpt_empirical_full_min 0.943
_exptl_crystal_recrystallization_method 'From the Melt'
