# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 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_exp_6081
_database_code_depnum_ccdc_archive 'CCDC 2015441'
loop_
_audit_author_name
_audit_author_address
'Zuo Weifang'
;ChengDu University of TCM
China
;
_audit_update_record             
;
2020-07-10 deposited with the CCDC.	2020-12-22 downloaded from the CCDC.
;
_audit_creation_date             2019-10-31
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H29 N3 O'
_chemical_formula_sum            'C28 H29 N3 O'
_chemical_formula_weight         423.54
_chemical_absolute_configuration ad
_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 0.0181 0.0091 '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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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           9
_space_group_name_H-M_alt        'C 1 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'

_cell_length_a                   14.5799(6)
_cell_length_b                   20.9306(11)
_cell_length_c                   7.7649(4)
_cell_angle_alpha                90
_cell_angle_beta                 101.063(4)
_cell_angle_gamma                90
_cell_volume                     2325.56(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2682
_cell_measurement_temperature    294.43(16)
_cell_measurement_theta_max      71.6360
_cell_measurement_theta_min      6.3430
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.578
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.63229
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.210
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             904
_exptl_crystal_size_max          0.65
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0324
_diffrn_reflns_av_unetI/netI     0.0331
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            4980
_diffrn_reflns_point_group_measured_fraction_full 0.581
_diffrn_reflns_point_group_measured_fraction_max 0.564
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.795
_diffrn_reflns_theta_min         4.224
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      294.43(16)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9595
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -63.00  31.00   1.00    1.30    --  -36.29  77.00 -90.00   94
  2  ω     23.00  90.00   1.00    1.30    --   36.29-125.00  30.00   67
  3  ω      1.00  75.00   1.00    1.30    --   36.29 -99.00-150.00   74
  4  ω     23.00  90.00   1.00    1.30    --   36.29-125.00  90.00   67
  5  ω     20.00 104.00   1.00    1.30    --   36.29  57.00 150.00   84
  6  ω     57.00 150.00   1.00    5.20    --  106.21 178.00  30.00   93
  7  ω    100.00 176.00   1.00    5.20    --  106.21 111.00   0.00   76
  8  ω     36.00 128.00   1.00    5.20    --  106.21 -30.00-180.00   92
  9  ω     37.00 109.00   1.00    5.20    --  106.21 -94.00  60.00   72
 10  ω    100.00 176.00   1.00    5.20    --  106.21 111.00-120.00   76
 11  ω     89.00 175.00   1.00    5.20    --  106.21  45.00  60.00   86
 12  ω     36.00  86.00   1.00    5.20    --  106.21-111.00   0.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Gemini, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0494916000
_diffrn_orient_matrix_UB_12      0.0558078000
_diffrn_orient_matrix_UB_13      -0.1097302000
_diffrn_orient_matrix_UB_21      0.0944458000
_diffrn_orient_matrix_UB_22      0.0345082000
_diffrn_orient_matrix_UB_23      0.0139346000
_diffrn_orient_matrix_UB_31      0.0152644000
_diffrn_orient_matrix_UB_32      -0.0333710000
_diffrn_orient_matrix_UB_33      -0.1690552000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.171
_reflns_Friedel_fraction_full    0.174
_reflns_Friedel_fraction_max     0.165
_reflns_number_gt                2505
_reflns_number_total             2574
_reflns_odcompleteness_completeness 98.60
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (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         0.195
_refine_diff_density_min         -0.352
_refine_diff_density_rms         0.071
_refine_ls_abs_structure_details 
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   0.4(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     293
_refine_ls_number_reflns         2574
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0626
_refine_ls_R_factor_gt           0.0618
_refine_ls_restrained_S_all      1.045
_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)+(0.1293P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1540
_refine_ls_wR_factor_ref         0.1568
_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 Secondary CH2 refined with riding coordinates:
 C00F(H00B,H00F), C00J(H00G,H00H)
2.b Aromatic/amide H refined with riding coordinates:
 C00A(H00A), C00C(H00C), C00D(H00D), C00E(H00E), C00I(H00I), C00L(H00M),
 C00N(H00N), C00O(H00O), C00P(H00P), C00R(H00T), C00S(H00U), C00T(H00V),
 C00U(H00W)
2.c Idealised Me refined as rotating group:
 C00K(H00J,H00K,H00L), C00Q(H00Q,H00R,H00S), C00V(H00X,H00Y,H), C00W(H00Z,HA,HB)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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 -0.37435(16) -0.25204(13) -0.2747(4) 0.0515(6) Uani 1 1 d . . . . .
N002 N -0.54536(15) -0.34248(11) -0.5257(3) 0.0356(5) Uani 1 1 d . . . . .
N003 N -0.50975(15) -0.30446(12) -0.3812(3) 0.0364(5) Uani 1 1 d . . . . .
N004 N -0.5295(2) -0.24526(13) -0.1188(3) 0.0427(6) Uani 1 1 d . . . . .
C005 C -0.41328(19) -0.29925(15) -0.3481(4) 0.0389(6) Uani 1 1 d . . . . .
C006 C -0.63367(18) -0.35057(13) -0.5733(4) 0.0388(6) Uani 1 1 d . . . . .
C007 C -0.6652(2) -0.38817(13) -0.7362(4) 0.0396(6) Uani 1 1 d . . . . .
C008 C -0.35714(18) -0.35434(16) -0.3929(4) 0.0397(6) Uani 1 1 d . . . . .
C009 C -0.49992(19) -0.18217(16) -0.1037(4) 0.0419(6) Uani 1 1 d . . . . .
C00A C -0.3841(2) -0.41792(16) -0.3823(4) 0.0426(6) Uani 1 1 d . . . . .
H00A H -0.4428 -0.4268 -0.3578 0.051 Uiso 1 1 calc R . . . .
C00B C -0.5305(2) -0.14922(15) -0.2582(4) 0.0415(6) Uani 1 1 d . . . . .
C00C C -0.6041(2) -0.42762(17) -0.8028(5) 0.0467(7) Uani 1 1 d . . . . .
H00C H -0.5420 -0.4301 -0.7456 0.056 Uiso 1 1 calc R . . . .
C00D C -0.7573(2) -0.38490(17) -0.8254(6) 0.0559(8) Uani 1 1 d . . . . .
H00D H -0.7998 -0.3593 -0.7821 0.067 Uiso 1 1 calc R . . . .
C00E C -0.2697(2) -0.3414(2) -0.4307(5) 0.0533(8) Uani 1 1 d . . . . .
H00E H -0.2504 -0.2993 -0.4396 0.064 Uiso 1 1 calc R . . . .
C00F C -0.7054(2) -0.32528(19) -0.4770(5) 0.0532(8) Uani 1 1 d . . . . .
H00B H -0.7492 -0.3590 -0.4637 0.064 Uiso 1 1 calc R . . . .
H00F H -0.7401 -0.2911 -0.5446 0.064 Uiso 1 1 calc R . . . .
C00G C -0.57163(18) -0.26054(14) -0.2996(4) 0.0369(6) Uani 1 1 d . . . . .
C00H C -0.3264(3) -0.46814(19) -0.4073(5) 0.0536(8) Uani 1 1 d . . . . .
C00I C -0.4500(2) -0.1510(2) 0.0434(5) 0.0527(8) Uani 1 1 d . . . . .
H00I H -0.4288 -0.1728 0.1478 0.063 Uiso 1 1 calc R . . . .
C00J C -0.6600(2) -0.30034(18) -0.2978(5) 0.0493(7) Uani 1 1 d . . . . .
H00G H -0.6438 -0.3363 -0.2189 0.059 Uiso 1 1 calc R . . . .
H00H H -0.7048 -0.2743 -0.2521 0.059 Uiso 1 1 calc R . . . .
C00K C -0.5520(3) -0.19042(19) -0.5686(5) 0.0569(9) Uani 1 1 d . . . . .
H00J H -0.5573 -0.1476 -0.6136 0.085 Uiso 1 1 calc GR . . . .
H00K H -0.5891 -0.2186 -0.6516 0.085 Uiso 1 1 calc GR . . . .
H00L H -0.4877 -0.2036 -0.5497 0.085 Uiso 1 1 calc GR . . . .
C00L C -0.4331(3) -0.0858(2) 0.0280(6) 0.0666(11) Uani 1 1 d . . . . .
H00M H -0.3990 -0.0641 0.1238 0.080 Uiso 1 1 calc R . . . .
C00M C -0.5866(2) -0.19278(15) -0.3949(4) 0.0421(6) Uani 1 1 d . . . . .
C00N C -0.2111(2) -0.3918(3) -0.4552(6) 0.0682(12) Uani 1 1 d . . . . .
H00N H -0.1523 -0.3832 -0.4792 0.082 Uiso 1 1 calc R . . . .
C00O C -0.7862(3) -0.4195(2) -0.9780(6) 0.0678(11) Uani 1 1 d . . . . .
H00O H -0.8477 -0.4159 -1.0380 0.081 Uiso 1 1 calc R . . . .
C00P C -0.6337(3) -0.4631(2) -0.9521(6) 0.0603(9) Uani 1 1 d . . . . .
H00P H -0.5921 -0.4900 -0.9936 0.072 Uiso 1 1 calc R . . . .
C00Q C -0.4903(3) -0.2926(2) 0.0089(5) 0.0614(9) Uani 1 1 d . . . . .
H00Q H -0.4234 -0.2895 0.0311 0.092 Uiso 1 1 calc GR . . . .
H00R H -0.5090 -0.3344 -0.0353 0.092 Uiso 1 1 calc GR . . . .
H00S H -0.5125 -0.2854 0.1160 0.092 Uiso 1 1 calc GR . . . .
C00R C -0.4650(3) -0.0528(2) -0.1238(7) 0.0713(11) Uani 1 1 d . . . . .
H00T H -0.4543 -0.0091 -0.1290 0.086 Uiso 1 1 calc R . . . .
C00S C -0.2390(3) -0.4538(2) -0.4444(6) 0.0630(10) Uani 1 1 d . . . . .
H00U H -0.1991 -0.4868 -0.4620 0.076 Uiso 1 1 calc R . . . .
C00T C -0.5139(3) -0.08490(18) -0.2709(6) 0.0584(8) Uani 1 1 d . . . . .
H00V H -0.5347 -0.0631 -0.3756 0.070 Uiso 1 1 calc R . . . .
C00U C -0.7259(3) -0.4587(2) -1.0414(6) 0.0660(10) Uani 1 1 d . . . . .
H00W H -0.7461 -0.4823 -1.1431 0.079 Uiso 1 1 calc R . . . .
C00V C -0.6890(3) -0.1695(2) -0.4272(6) 0.0593(9) Uani 1 1 d . . . . .
H00X H -0.7130 -0.1736 -0.3210 0.089 Uiso 1 1 calc GR . . . .
H00Y H -0.7259 -0.1949 -0.5178 0.089 Uiso 1 1 calc GR . . . .
H H -0.6916 -0.1255 -0.4629 0.089 Uiso 1 1 calc GR . . . .
C00W C -0.3590(3) -0.5365(2) -0.3989(7) 0.0728(12) Uani 1 1 d . . . . .
H00Z H -0.3340 -0.5540 -0.2852 0.109 Uiso 1 1 calc GR . . . .
HA H -0.3376 -0.5614 -0.4873 0.109 Uiso 1 1 calc GR . . . .
HB H -0.4260 -0.5376 -0.4187 0.109 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 C005 1.224(4) . ?
N002 N003 1.392(3) . ?
N002 C006 1.281(4) . ?
N003 C005 1.385(3) . ?
N003 C00G 1.510(3) . ?
N004 C009 1.387(4) . ?
N004 C00G 1.456(4) . ?
N004 C00Q 1.440(5) . ?
C005 C008 1.493(4) . ?
C006 C007 1.486(4) . ?
C006 C00F 1.495(4) . ?
C007 C00C 1.386(4) . ?
C007 C00D 1.389(4) . ?
C008 C00A 1.395(5) . ?
C008 C00E 1.389(4) . ?
C009 C00B 1.382(5) . ?
C009 C00I 1.393(5) . ?
C00A H00A 0.9300 . ?
C00A C00H 1.383(5) . ?
C00B C00M 1.514(4) . ?
C00B C00T 1.375(5) . ?
C00C H00C 0.9300 . ?
C00C C00P 1.374(5) . ?
C00D H00D 0.9300 . ?
C00D C00O 1.383(6) . ?
C00E H00E 0.9300 . ?
C00E C00N 1.394(6) . ?
C00F H00B 0.9700 . ?
C00F H00F 0.9700 . ?
C00F C00J 1.515(5) . ?
C00G C00J 1.536(4) . ?
C00G C00M 1.595(4) . ?
C00H C00S 1.392(6) . ?
C00H C00W 1.514(7) . ?
C00I H00I 0.9300 . ?
C00I C00L 1.397(7) . ?
C00J H00G 0.9700 . ?
C00J H00H 0.9700 . ?
C00K H00J 0.9600 . ?
C00K H00K 0.9600 . ?
C00K H00L 0.9600 . ?
C00K C00M 1.529(5) . ?
C00L H00M 0.9300 . ?
C00L C00R 1.367(8) . ?
C00M C00V 1.544(4) . ?
C00N H00N 0.9300 . ?
C00N C00S 1.368(8) . ?
C00O H00O 0.9300 . ?
C00O C00U 1.363(6) . ?
C00P H00P 0.9300 . ?
C00P C00U 1.392(6) . ?
C00Q H00Q 0.9600 . ?
C00Q H00R 0.9600 . ?
C00Q H00S 0.9600 . ?
C00R H00T 0.9300 . ?
C00R C00T 1.397(6) . ?
C00S H00U 0.9300 . ?
C00T H00V 0.9300 . ?
C00U H00W 0.9300 . ?
C00V H00X 0.9600 . ?
C00V H00Y 0.9600 . ?
C00V H 0.9600 . ?
C00W H00Z 0.9600 . ?
C00W HA 0.9600 . ?
C00W HB 0.9600 . ?

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
C006 N002 N003 120.4(2) . . ?
N002 N003 C00G 121.7(2) . . ?
C005 N003 N002 113.8(2) . . ?
C005 N003 C00G 122.8(2) . . ?
C009 N004 C00G 110.9(3) . . ?
C009 N004 C00Q 121.4(3) . . ?
C00Q N004 C00G 123.4(3) . . ?
O001 C005 N003 120.9(3) . . ?
O001 C005 C008 120.4(2) . . ?
N003 C005 C008 118.6(2) . . ?
N002 C006 C007 116.4(2) . . ?
N002 C006 C00F 124.8(3) . . ?
C007 C006 C00F 118.8(2) . . ?
C00C C007 C006 121.2(3) . . ?
C00C C007 C00D 118.2(3) . . ?
C00D C007 C006 120.7(3) . . ?
C00A C008 C005 123.4(2) . . ?
C00E C008 C005 117.7(3) . . ?
C00E C008 C00A 118.7(3) . . ?
N004 C009 C00I 128.3(3) . . ?
C00B C009 N004 111.0(3) . . ?
C00B C009 C00I 120.6(3) . . ?
C008 C00A H00A 119.0 . . ?
C00H C00A C008 122.1(3) . . ?
C00H C00A H00A 119.0 . . ?
C009 C00B C00M 110.4(3) . . ?
C00T C00B C009 121.3(3) . . ?
C00T C00B C00M 128.2(3) . . ?
C007 C00C H00C 119.5 . . ?
C00P C00C C007 121.1(3) . . ?
C00P C00C H00C 119.5 . . ?
C007 C00D H00D 119.7 . . ?
C00O C00D C007 120.5(3) . . ?
C00O C00D H00D 119.7 . . ?
C008 C00E H00E 120.3 . . ?
C008 C00E C00N 119.5(4) . . ?
C00N C00E H00E 120.3 . . ?
C006 C00F H00B 109.5 . . ?
C006 C00F H00F 109.5 . . ?
C006 C00F C00J 110.9(3) . . ?
H00B C00F H00F 108.1 . . ?
C00J C00F H00B 109.5 . . ?
C00J C00F H00F 109.5 . . ?
N003 C00G C00J 104.1(2) . . ?
N003 C00G C00M 112.7(2) . . ?
N004 C00G N003 111.3(2) . . ?
N004 C00G C00J 108.1(2) . . ?
N004 C00G C00M 104.3(2) . . ?
C00J C00G C00M 116.5(2) . . ?
C00A C00H C00S 118.1(4) . . ?
C00A C00H C00W 120.5(3) . . ?
C00S C00H C00W 121.3(3) . . ?
C009 C00I H00I 121.3 . . ?
C009 C00I C00L 117.5(4) . . ?
C00L C00I H00I 121.3 . . ?
C00F C00J C00G 113.5(3) . . ?
C00F C00J H00G 108.9 . . ?
C00F C00J H00H 108.9 . . ?
C00G C00J H00G 108.9 . . ?
C00G C00J H00H 108.9 . . ?
H00G C00J H00H 107.7 . . ?
H00J C00K H00K 109.5 . . ?
H00J C00K H00L 109.5 . . ?
H00K C00K H00L 109.5 . . ?
C00M C00K H00J 109.5 . . ?
C00M C00K H00K 109.5 . . ?
C00M C00K H00L 109.5 . . ?
C00I C00L H00M 119.0 . . ?
C00R C00L C00I 122.0(3) . . ?
C00R C00L H00M 119.0 . . ?
C00B C00M C00G 101.7(2) . . ?
C00B C00M C00K 111.9(3) . . ?
C00B C00M C00V 107.4(3) . . ?
C00K C00M C00G 113.5(3) . . ?
C00K C00M C00V 108.6(3) . . ?
C00V C00M C00G 113.4(3) . . ?
C00E C00N H00N 119.5 . . ?
C00S C00N C00E 120.9(3) . . ?
C00S C00N H00N 119.5 . . ?
C00D C00O H00O 119.6 . . ?
C00U C00O C00D 120.9(3) . . ?
C00U C00O H00O 119.6 . . ?
C00C C00P H00P 119.9 . . ?
C00C C00P C00U 120.1(3) . . ?
C00U C00P H00P 119.9 . . ?
N004 C00Q H00Q 109.5 . . ?
N004 C00Q H00R 109.5 . . ?
N004 C00Q H00S 109.5 . . ?
H00Q C00Q H00R 109.5 . . ?
H00Q C00Q H00S 109.5 . . ?
H00R C00Q H00S 109.5 . . ?
C00L C00R H00T 120.0 . . ?
C00L C00R C00T 119.9(4) . . ?
C00T C00R H00T 120.0 . . ?
C00H C00S H00U 119.6 . . ?
C00N C00S C00H 120.7(3) . . ?
C00N C00S H00U 119.6 . . ?
C00B C00T C00R 118.8(4) . . ?
C00B C00T H00V 120.6 . . ?
C00R C00T H00V 120.6 . . ?
C00O C00U C00P 119.2(3) . . ?
C00O C00U H00W 120.4 . . ?
C00P C00U H00W 120.4 . . ?
C00M C00V H00X 109.5 . . ?
C00M C00V H00Y 109.5 . . ?
C00M C00V H 109.5 . . ?
H00X C00V H00Y 109.5 . . ?
H00X C00V H 109.5 . . ?
H00Y C00V H 109.5 . . ?
C00H C00W H00Z 109.5 . . ?
C00H C00W HA 109.5 . . ?
C00H C00W HB 109.5 . . ?
H00Z C00W HA 109.5 . . ?
H00Z C00W HB 109.5 . . ?
HA C00W HB 109.5 . . ?

_olex2_date_sample_data_collection 2019-10-30
_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 1.897
_oxdiff_exptl_absorpt_empirical_full_min 0.666
