# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_20190219pengfei-whitebottle
_database_code_depnum_ccdc_archive 'CCDC 1898661'
loop_
_audit_author_name
_audit_author_address
'Bruker APEXII'
;Tsinghua University
China
;
_audit_update_record             
;
2019-02-21 deposited with the CCDC.	2019-06-20 downloaded from the CCDC.
;
_audit_creation_date             2019-02-21
_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         'C21 H21 N3 O'
_chemical_formula_sum            'C21 H21 N3 O'
_chemical_formula_weight         331.41
_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           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   9.1516(2)
_cell_length_b                   5.26734(13)
_cell_length_c                   17.9860(4)
_cell_angle_alpha                90
_cell_angle_beta                 94.683(2)
_cell_angle_gamma                90
_cell_volume                     864.11(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5070
_cell_measurement_temperature    173.01(10)
_cell_measurement_theta_max      71.1260
_cell_measurement_theta_min      4.8240
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.631
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.80690
_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            'clear colourless'
_exptl_crystal_density_diffrn    1.274
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             352
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0460
_diffrn_reflns_av_unetI/netI     0.0378
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            12553
_diffrn_reflns_point_group_measured_fraction_full 0.951
_diffrn_reflns_point_group_measured_fraction_max 0.932
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.514
_diffrn_reflns_theta_min         4.848
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      173.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2137
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -107.00 -14.00   1.00    1.00    --  -40.81 -57.00   0.00   93
  2  ω    -64.00  30.00   1.00    1.00    --  -40.81  57.00 150.00   94
  3  ω    -78.00  -3.00   1.00    1.00    --  -40.81 125.00-150.00   75
  4  ω    105.00 170.00   1.00    4.00    --  100.91 125.00-180.00   65
  5  ω    145.00 174.00   1.00    4.00    --  100.91 125.00 120.00   29
  6  ω     55.00 114.00   1.00    4.00    --  100.91-125.00-120.00   59
  7  ω     29.00  68.00   1.00    4.00    --  100.91-125.00  60.00   39
  8  ω     77.00 162.00   1.00    4.00    --  100.91  45.00 -60.00   85
  9  ω     74.00 172.00   1.00    4.00    --  100.91  30.00-120.00   98
 10  ω     93.00 118.00   1.00    4.00    --  100.91-125.00  60.00   25
 11  ω     29.00  55.00   1.00    4.00    --  100.91-125.00 150.00   26
 12  ω     76.00 104.00   1.00    4.00    --  100.91-125.00 150.00   28
 13  ω     32.00 126.00   1.00    4.00    --  100.91 -45.00  60.00   94
 14  ω     85.00 133.00   1.00    4.00    --  100.91  45.00   0.00   48
 15  ω     32.00 128.00   1.00    4.00    --  100.91 -61.00-150.00   96
 16  ω    -70.00 -27.00   1.00    1.00    --  -40.81 -38.00  90.00   43
 17  ω    -71.00 -10.00   1.00    1.00    --  -40.81 125.00 -60.00   61
 18  ω      8.00 101.00   1.00    1.00    --   40.81  77.00  90.00   93
 19  ω     78.00 107.00   1.00    1.00    --   40.81  77.00-120.00   29
 20  ω     23.00  73.00   1.00    1.00    --   40.81  77.00-120.00   50
 21  ω      8.00 108.00   1.00    1.00    --   40.81  77.00-180.00  100
 22  ω     10.00  64.00   1.00    1.00    --   40.81  77.00 -30.00   54
 23  ω     68.00  94.00   1.00    4.00    --  100.29  77.00-120.00   26
 24  ω     68.00 174.00   1.00    4.00    --  100.29  77.00  60.00  106
 25  ω    104.00 136.00   1.00    4.00    --  100.29  61.00  30.00   32
 26  ω     77.00 102.00   1.00    4.00    --  100.29  61.00  60.00   25
 27  ω     71.00  97.00   1.00    4.00    --  100.29  61.00 -60.00   26
 28  ω     71.00  96.00   1.00    4.00    --  100.29  61.00-150.00   25
 29  ω     68.00 148.00   1.00    4.00    --  100.29  77.00  30.00   80
 30  ω     71.00  97.00   1.00    4.00    --  100.29  61.00   0.00   26
 31  ω     73.00 148.00   1.00    4.00    --  100.29  61.00 120.00   75
 32  ω     73.00  99.00   1.00    4.00    --  100.29  61.00 -30.00   26
 33  ω     72.00 136.00   1.00    4.00    --  100.29  61.00-180.00   64
 34  ω     68.00  94.00   1.00    4.00    --  100.29  77.00 120.00   26
 35  ω    135.00 169.00   1.00    4.00    --  100.29  77.00 120.00   34
 36  ω     68.00  94.00   1.00    4.00    --  100.29  77.00 -60.00   26
 37  ω     76.00 102.00   1.00    4.00    --  100.29  61.00 -90.00   26
 38  ω     69.00  95.00   1.00    4.00    --  100.29  77.00  90.00   26
 39  ω     69.00  95.00   1.00    4.00    --  100.29  77.00-150.00   26
 40  ω     69.00  95.00   1.00    4.00    --  100.29  77.00 -30.00   26
 41  ω    140.00 166.00   1.00    4.00    --  100.29  77.00 -30.00   26
 42  ω     68.00  94.00   1.00    4.00    --  100.29  77.00   0.00   26
 43  ω    115.00 152.00   1.00    4.00    --  100.29  77.00   0.00   37
 44  ω     68.00  94.00   1.00    4.00    --  100.29  77.00 150.00   26
 45  ω     76.00 102.00   1.00    4.00    --  100.29  61.00-120.00   26
 46  ω     73.00  99.00   1.00    4.00    --  100.29  61.00 150.00   26
 47  ω     75.00 101.00   1.00    4.00    --  100.29  61.00  30.00   26
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0619247000
_diffrn_orient_matrix_UB_12      -0.0361452000
_diffrn_orient_matrix_UB_13      -0.0764177000
_diffrn_orient_matrix_UB_21      -0.1570327000
_diffrn_orient_matrix_UB_22      -0.0019704000
_diffrn_orient_matrix_UB_23      -0.0380904000
_diffrn_orient_matrix_UB_31      0.0066730000
_diffrn_orient_matrix_UB_32      0.2901851000
_diffrn_orient_matrix_UB_33      -0.0097200000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.692
_reflns_Friedel_fraction_full    0.892
_reflns_Friedel_fraction_max     0.862
_reflns_number_gt                2966
_reflns_number_total             3145
_reflns_odcompleteness_completeness 99.94
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     64.99
_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         0.137
_refine_diff_density_min         -0.166
_refine_diff_density_rms         0.035
_refine_ls_abs_structure_details 
;
 Flack x determined using 1112 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.1(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         3145
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0395
_refine_ls_R_factor_gt           0.0363
_refine_ls_restrained_S_all      1.053
_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)+(0.0470P)²+0.0952P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0911
_refine_ls_wR_factor_ref         0.0936
_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:
 C00C(H00D)
2.b Secondary CH2 refined with riding coordinates:
 C00A(H00A,H00B), C00E(H00F,H00G), C00F(H00H,H00I)
2.c Aromatic/amide H refined with riding coordinates:
 C00B(H00C), C00D(H00E), C00G(H00J), C00H(H00K), C00J(H00L), C00K(H00M),
 C00L(H00N), C00M(H00O), C00N(H00P)
2.d Idealised Me refined as rotating group:
 C00O(H00Q,H00R,H00S)
;
_atom_sites_solution_hydrogens   mixed
_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 0.48486(17) 0.3476(4) 0.90399(8) 0.0354(4) Uani 1 1 d . . . . .
N002 N 0.12879(19) 0.4809(4) 0.75834(9) 0.0262(4) Uani 1 1 d . . . . .
N003 N 0.35471(19) 0.2762(4) 0.79252(9) 0.0242(4) Uani 1 1 d . . . . .
N004 N 0.33981(18) 0.0579(4) 0.65017(9) 0.0243(4) Uani 1 1 d . . . . .
C005 C 0.2300(2) 0.3195(4) 0.74570(11) 0.0236(4) Uani 1 1 d . . . . .
C006 C 0.3782(2) 0.4005(5) 0.86161(11) 0.0271(5) Uani 1 1 d . . . . .
C007 C 0.2696(2) 0.5945(5) 0.87510(11) 0.0263(5) Uani 1 1 d . . . . .
C008 C 0.1487(2) 0.6272(5) 0.82281(11) 0.0248(5) Uani 1 1 d . . . . .
C009 C 0.2613(2) 0.0510(5) 0.51564(12) 0.0259(5) Uani 1 1 d . . . . .
C00A C 0.4174(2) -0.0815(4) 0.71161(11) 0.0260(5) Uani 1 1 d . . . . .
H00A H 0.4985 -0.1753 0.6935 0.031 Uiso 1 1 calc R . . . .
H00B H 0.3515 -0.2017 0.7323 0.031 Uiso 1 1 calc R . . . .
C00B C 0.3396(2) 0.2663(5) 0.49957(12) 0.0286(5) Uani 1 1 d . . . . .
H00C H 0.4160 0.3206 0.5331 0.034 Uiso 1 1 calc R . . . .
C00C C 0.4749(2) 0.1058(5) 0.77171(11) 0.0259(5) Uani 1 1 d . . . . .
H00D H 0.5109 0.0091 0.8160 0.031 Uiso 1 1 calc R . . . .
C00D C 0.0480(2) 0.8193(5) 0.83508(12) 0.0297(5) Uani 1 1 d . . . . .
H00E H -0.0333 0.8435 0.8013 0.036 Uiso 1 1 calc R . . . .
C00E C 0.3040(2) -0.1044(4) 0.58492(12) 0.0275(5) Uani 1 1 d . . . . .
H00F H 0.2236 -0.2163 0.5948 0.033 Uiso 1 1 calc R . . . .
H00G H 0.3882 -0.2091 0.5763 0.033 Uiso 1 1 calc R . . . .
C00F C 0.2060(2) 0.1608(5) 0.67610(12) 0.0285(5) Uani 1 1 d . . . . .
H00H H 0.1408 0.0214 0.6857 0.034 Uiso 1 1 calc R . . . .
H00I H 0.1576 0.2640 0.6368 0.034 Uiso 1 1 calc R . . . .
C00G C 0.2880(2) 0.7504(5) 0.93825(12) 0.0291(5) Uani 1 1 d . . . . .
H00J H 0.3682 0.7255 0.9727 0.035 Uiso 1 1 calc R . . . .
C00H C 0.3065(3) 0.4019(5) 0.43454(13) 0.0335(5) Uani 1 1 d . . . . .
H00K H 0.3594 0.5473 0.4249 0.040 Uiso 1 1 calc R . . . .
C00I C 0.1889(3) 0.9405(5) 0.95006(12) 0.0306(5) Uani 1 1 d . . . . .
C00J C 0.6001(2) 0.2618(5) 0.74658(13) 0.0314(5) Uani 1 1 d . . . . .
H00L H 0.5853 0.3505 0.7019 0.038 Uiso 1 1 calc R . . . .
C00K C 0.0686(2) 0.9726(5) 0.89695(12) 0.0311(5) Uani 1 1 d . . . . .
H00M H 0.0012 1.1010 0.9039 0.037 Uiso 1 1 calc R . . . .
C00L C 0.1474(2) -0.0262(5) 0.46496(13) 0.0334(5) Uani 1 1 d . . . . .
H00N H 0.0923 -0.1684 0.4752 0.040 Uiso 1 1 calc R . . . .
C00M C 0.1154(3) 0.1076(6) 0.39900(13) 0.0385(6) Uani 1 1 d . . . . .
H00O H 0.0401 0.0524 0.3650 0.046 Uiso 1 1 calc R . . . .
C00N C 0.1939(3) 0.3202(6) 0.38380(13) 0.0366(6) Uani 1 1 d . . . . .
H00P H 0.1719 0.4094 0.3397 0.044 Uiso 1 1 calc R . . . .
C00O C 0.2074(3) 1.1097(6) 1.01750(13) 0.0412(6) Uani 1 1 d . . . . .
H00Q H 0.1442 1.0524 1.0542 0.062 Uiso 1 1 calc GR . . . .
H00R H 0.1822 1.2809 1.0033 0.062 Uiso 1 1 calc GR . . . .
H00S H 0.3074 1.1039 1.0381 0.062 Uiso 1 1 calc GR . . . .
C00P C 0.7286(3) 0.2794(7) 0.78425(18) 0.0494(8) Uani 1 1 d . . . . .
H00T H 0.807(4) 0.375(7) 0.7633(18) 0.058(10) Uiso 1 1 d . . . . .
H00U H 0.747(4) 0.203(8) 0.833(2) 0.067(11) Uiso 1 1 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
O001 C006 1.221(3) . ?
N002 C005 1.291(3) . ?
N002 C008 1.392(3) . ?
N003 C005 1.381(2) . ?
N003 C006 1.406(3) . ?
N003 C00C 1.491(3) . ?
N004 C00A 1.462(3) . ?
N004 C00E 1.468(3) . ?
N004 C00F 1.451(3) . ?
C005 C00F 1.506(3) . ?
C006 C007 1.459(3) . ?
C007 C008 1.403(3) . ?
C007 C00G 1.401(3) . ?
C008 C00D 1.399(3) . ?
C009 C00B 1.385(3) . ?
C009 C00E 1.515(3) . ?
C009 C00L 1.388(3) . ?
C00A H00A 0.9700 . ?
C00A H00B 0.9700 . ?
C00A C00C 1.525(3) . ?
C00B H00C 0.9300 . ?
C00B C00H 1.383(3) . ?
C00C H00D 0.9800 . ?
C00C C00J 1.509(3) . ?
C00D H00E 0.9300 . ?
C00D C00K 1.375(3) . ?
C00E H00F 0.9700 . ?
C00E H00G 0.9700 . ?
C00F H00H 0.9700 . ?
C00F H00I 0.9700 . ?
C00G H00J 0.9300 . ?
C00G C00I 1.379(3) . ?
C00H H00K 0.9300 . ?
C00H C00N 1.388(3) . ?
C00I C00K 1.408(3) . ?
C00I C00O 1.504(3) . ?
C00J H00L 0.9300 . ?
C00J C00P 1.312(4) . ?
C00K H00M 0.9300 . ?
C00L H00N 0.9300 . ?
C00L C00M 1.390(4) . ?
C00M H00O 0.9300 . ?
C00M C00N 1.371(4) . ?
C00N H00P 0.9300 . ?
C00O H00Q 0.9600 . ?
C00O H00R 0.9600 . ?
C00O H00S 0.9600 . ?
C00P H00T 0.98(4) . ?
C00P H00U 0.97(4) . ?

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
C005 N002 C008 117.66(17) . . ?
C005 N003 C006 121.40(18) . . ?
C005 N003 C00C 122.44(17) . . ?
C006 N003 C00C 116.10(16) . . ?
C00A N004 C00E 112.02(18) . . ?
C00F N004 C00A 108.40(16) . . ?
C00F N004 C00E 109.59(16) . . ?
N002 C005 N003 124.79(19) . . ?
N002 C005 C00F 116.98(17) . . ?
N003 C005 C00F 118.18(18) . . ?
O001 C006 N003 120.1(2) . . ?
O001 C006 C007 125.2(2) . . ?
N003 C006 C007 114.61(18) . . ?
C008 C007 C006 119.00(19) . . ?
C00G C007 C006 120.46(19) . . ?
C00G C007 C008 120.5(2) . . ?
N002 C008 C007 122.2(2) . . ?
N002 C008 C00D 119.26(19) . . ?
C00D C008 C007 118.5(2) . . ?
C00B C009 C00E 120.72(19) . . ?
C00B C009 C00L 118.5(2) . . ?
C00L C009 C00E 120.7(2) . . ?
N004 C00A H00A 109.8 . . ?
N004 C00A H00B 109.8 . . ?
N004 C00A C00C 109.22(18) . . ?
H00A C00A H00B 108.3 . . ?
C00C C00A H00A 109.8 . . ?
C00C C00A H00B 109.8 . . ?
C009 C00B H00C 119.4 . . ?
C00H C00B C009 121.2(2) . . ?
C00H C00B H00C 119.4 . . ?
N003 C00C C00A 110.39(16) . . ?
N003 C00C H00D 108.3 . . ?
N003 C00C C00J 109.95(19) . . ?
C00A C00C H00D 108.3 . . ?
C00J C00C C00A 111.49(17) . . ?
C00J C00C H00D 108.3 . . ?
C008 C00D H00E 119.9 . . ?
C00K C00D C008 120.2(2) . . ?
C00K C00D H00E 119.9 . . ?
N004 C00E C009 111.62(18) . . ?
N004 C00E H00F 109.3 . . ?
N004 C00E H00G 109.3 . . ?
C009 C00E H00F 109.3 . . ?
C009 C00E H00G 109.3 . . ?
H00F C00E H00G 108.0 . . ?
N004 C00F C005 113.86(17) . . ?
N004 C00F H00H 108.8 . . ?
N004 C00F H00I 108.8 . . ?
C005 C00F H00H 108.8 . . ?
C005 C00F H00I 108.8 . . ?
H00H C00F H00I 107.7 . . ?
C007 C00G H00J 119.5 . . ?
C00I C00G C007 120.9(2) . . ?
C00I C00G H00J 119.5 . . ?
C00B C00H H00K 120.1 . . ?
C00B C00H C00N 119.7(2) . . ?
C00N C00H H00K 120.1 . . ?
C00G C00I C00K 118.1(2) . . ?
C00G C00I C00O 121.5(2) . . ?
C00K C00I C00O 120.4(2) . . ?
C00C C00J H00L 118.2 . . ?
C00P C00J C00C 123.7(3) . . ?
C00P C00J H00L 118.2 . . ?
C00D C00K C00I 121.8(2) . . ?
C00D C00K H00M 119.1 . . ?
C00I C00K H00M 119.1 . . ?
C009 C00L H00N 119.8 . . ?
C009 C00L C00M 120.4(2) . . ?
C00M C00L H00N 119.8 . . ?
C00L C00M H00O 119.8 . . ?
C00N C00M C00L 120.5(2) . . ?
C00N C00M H00O 119.8 . . ?
C00H C00N H00P 120.1 . . ?
C00M C00N C00H 119.7(2) . . ?
C00M C00N H00P 120.1 . . ?
C00I C00O H00Q 109.5 . . ?
C00I C00O H00R 109.5 . . ?
C00I C00O H00S 109.5 . . ?
H00Q C00O H00R 109.5 . . ?
H00Q C00O H00S 109.5 . . ?
H00R C00O H00S 109.5 . . ?
C00J C00P H00T 120(2) . . ?
C00J C00P H00U 122(2) . . ?
H00T C00P H00U 119(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O001 C006 C007 C008 -177.2(2) . . . . ?
O001 C006 C007 C00G 4.6(4) . . . . ?
N002 C005 C00F N004 158.0(2) . . . . ?
N002 C008 C00D C00K -177.5(2) . . . . ?
N003 C005 C00F N004 -24.4(3) . . . . ?
N003 C006 C007 C008 4.7(3) . . . . ?
N003 C006 C007 C00G -173.50(19) . . . . ?
N003 C00C C00J C00P 111.6(3) . . . . ?
N004 C00A C00C N003 51.6(2) . . . . ?
N004 C00A C00C C00J -71.0(2) . . . . ?
C005 N002 C008 C007 -3.4(3) . . . . ?
C005 N002 C008 C00D 174.4(2) . . . . ?
C005 N003 C006 O001 175.5(2) . . . . ?
C005 N003 C006 C007 -6.3(3) . . . . ?
C005 N003 C00C C00A -22.2(3) . . . . ?
C005 N003 C00C C00J 101.2(2) . . . . ?
C006 N003 C005 N002 3.2(3) . . . . ?
C006 N003 C005 C00F -174.24(19) . . . . ?
C006 N003 C00C C00A 160.56(18) . . . . ?
C006 N003 C00C C00J -76.0(2) . . . . ?
C006 C007 C008 N002 -0.1(3) . . . . ?
C006 C007 C008 C00D -177.9(2) . . . . ?
C006 C007 C00G C00I 177.6(2) . . . . ?
C007 C008 C00D C00K 0.4(3) . . . . ?
C007 C00G C00I C00K 0.2(3) . . . . ?
C007 C00G C00I C00O -179.9(2) . . . . ?
C008 N002 C005 N003 1.9(3) . . . . ?
C008 N002 C005 C00F 179.37(19) . . . . ?
C008 C007 C00G C00I -0.6(3) . . . . ?
C008 C00D C00K C00I -0.9(4) . . . . ?
C009 C00B C00H C00N -0.8(4) . . . . ?
C009 C00L C00M C00N -1.2(4) . . . . ?
C00A N004 C00E C009 -164.80(17) . . . . ?
C00A N004 C00F C005 54.3(3) . . . . ?
C00A C00C C00J C00P -125.7(3) . . . . ?
C00B C009 C00E N004 43.0(3) . . . . ?
C00B C009 C00L C00M 1.2(3) . . . . ?
C00B C00H C00N C00M 0.8(4) . . . . ?
C00C N003 C005 N002 -173.9(2) . . . . ?
C00C N003 C005 C00F 8.7(3) . . . . ?
C00C N003 C006 O001 -7.2(3) . . . . ?
C00C N003 C006 C007 170.97(18) . . . . ?
C00E N004 C00A C00C 170.01(17) . . . . ?
C00E N004 C00F C005 176.86(18) . . . . ?
C00E C009 C00B C00H 176.5(2) . . . . ?
C00E C009 C00L C00M -175.5(2) . . . . ?
C00F N004 C00A C00C -68.9(2) . . . . ?
C00F N004 C00E C009 74.8(2) . . . . ?
C00G C007 C008 N002 178.1(2) . . . . ?
C00G C007 C008 C00D 0.3(3) . . . . ?
C00G C00I C00K C00D 0.6(3) . . . . ?
C00L C009 C00B C00H -0.2(3) . . . . ?
C00L C009 C00E N004 -140.3(2) . . . . ?
C00L C00M C00N C00H 0.2(4) . . . . ?
C00O C00I C00K C00D -179.4(2) . . . . ?

_olex2_date_sample_data_collection 2019-02-19
_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 1.489
_oxdiff_exptl_absorpt_empirical_full_min 0.642
