# Electronic Supplementary Material (ESI) for Chemical Science.
# 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_aks47
_database_code_depnum_ccdc_archive 'CCDC 1979334'
_audit_update_record             
;
2020-01-22 deposited with the CCDC.	2020-05-21 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT939_aks47               
;
RESPONSE:Due to few reflections collected beyond the beamstop. 
;
# end Validation Reply Form

_audit_creation_date             2020-01-02
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2018.12.18 svn.r3554 for Rigaku Oxford Diffraction, GUI svn.r1)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C33 H37 N O'
_chemical_formula_sum            'C33 H37 N O'
_chemical_formula_weight         463.63
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N O'
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'
N N 0.0061 0.0033 '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                   10.7051(8)
_cell_length_b                   10.9218(9)
_cell_length_c                   12.9779(4)
_cell_angle_alpha                81.166(6)
_cell_angle_beta                 67.584(6)
_cell_angle_gamma                72.381(7)
_cell_volume                     1335.66(17)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7996
_cell_measurement_temperature    197(130)
_cell_measurement_theta_max      26.1930
_cell_measurement_theta_min      2.1300
_shelx_estimated_absorpt_T_max   0.993
_shelx_estimated_absorpt_T_min   0.987
_exptl_absorpt_coefficient_mu    0.068
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83269
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.35a (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    1.153
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             500
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0722
_diffrn_reflns_av_unetI/netI     0.0605
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            16862
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.024
_diffrn_reflns_theta_min         1.958
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      197(130)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_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     -6.00  45.00   0.50    2.80    --   16.22  30.00  30.00  102
  2  ω     51.00  77.00   0.50    2.80    --   16.22  30.00  30.00   52
  3  ω     15.00  55.00   0.50    2.80    --  -14.97  45.00  60.00   80
  4  ω    -27.00   9.00   0.50    2.80    --  -14.97  45.00  60.00   72
  5  ω    -57.00 -19.00   0.50    2.80    --  -14.97 108.00   1.00   76
  6  ω    -16.00  46.00   0.50    2.80    --   16.22 -77.00  90.00  124
  7  ω     21.00  62.00   0.50    2.80    --   16.22-125.00  30.00   82
  8  ω     18.00  44.00   0.50    2.80    --   16.22 -94.00 -60.00   52
  9  ω     -3.00  61.00   0.50    2.80    --   16.22-108.00 -95.00  128
 10  ω     -7.00  44.00   0.50    2.80    --   16.22 -61.00-120.00  102
 11  ω     -4.00  30.00   0.50    2.80    --   16.22 -45.00-120.00   68
 12  ω    -42.00 -16.00   0.50    2.80    --  -14.97  61.00-150.00   52
 13  ω     27.00  54.00   0.50    2.80    --  -14.97  61.00-150.00   54
 14  ω    -39.00 -13.00   0.50    2.80    --   16.22 130.00-136.68   52
 15  ω    -75.00 -50.00   0.50    2.80    --  -14.97 -30.00 -90.00   50
 16  ω    -46.00   6.00   0.50    2.80    --  -14.97 -30.00 -90.00  104
 17  ω    -37.00 -10.00   0.50    2.80    --   16.22 -94.00 -60.00   54
 18  ω    -57.00  41.00   0.50    2.80    --   16.22 -30.00   0.00  196
 19  ω    -34.00  20.00   0.50    2.80    --  -14.97 -94.00  90.00  108
 20  ω    -31.00  24.00   0.50    2.80    --   16.22 -45.00 150.00  110
 21  ω    -53.00  43.00   0.50    2.80    --   16.22 -61.00 150.00  192
 22  ω    -84.00 -24.00   0.50    2.80    --  -14.97 -30.00  60.00  120
 23  ω    -66.00 -31.00   0.50    2.80    --  -14.97 125.00   0.00   70
 24  ω    -61.00 -36.00   0.50    2.80    --  -14.97 125.00 120.00   50
 25  ω    -49.00 -21.00   0.50    2.80    --   16.22 -61.00-120.00   56
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at offset/far, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0133500000
_diffrn_orient_matrix_UB_12      -0.0276029000
_diffrn_orient_matrix_UB_13      -0.0394740000
_diffrn_orient_matrix_UB_21      -0.0280420000
_diffrn_orient_matrix_UB_22      -0.0443062000
_diffrn_orient_matrix_UB_23      0.0419558000
_diffrn_orient_matrix_UB_31      -0.0675848000
_diffrn_orient_matrix_UB_32      0.0438951000
_diffrn_orient_matrix_UB_33      0.0135446000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2928
_reflns_number_total             4712
_reflns_odcompleteness_completeness 99.16
_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 1.171.40.35a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.35a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.35a (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         0.356
_refine_diff_density_min         -0.303
_refine_diff_density_rms         0.075
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.128
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     320
_refine_ls_number_reflns         4712
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1239
_refine_ls_R_factor_gt           0.0841
_refine_ls_restrained_S_all      1.128
_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)+(0.1621P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2515
_refine_ls_wR_factor_ref         0.2861
_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:
 C00J(H00A,H00B), C00K(H00C,H00E), C00N(H00G,H00H), C00P(H00J,H00K), C00R(H00N,
 H00P), C00T(H00R,H00T), C00V(H00X,H00Y), C00W(H00Z,H)
2.b Aromatic/amide H refined with riding coordinates:
 C007(H007), C00D(H00D), C00F(H00F), C00I(H00I), C00L(H00L), C00M(H00M),
 C00O(H00O), C00Q(H00Q), C00S(H00S)
2.c Idealised Me refined as rotating group:
 C00U(H00U,H00V,H00W), C00X(H00,HA,HB), C00Y(H0AA,HC,HD), C00Z(H1AA,HE,HF)
;
_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 0.66697(19) 0.67474(19) 0.28396(17) 0.0625(6) Uani 1 1 d . . . . .
N002 N 0.5749(2) 0.6889(2) 0.4730(2) 0.0645(7) Uani 1 1 d . . . . .
C003 C 0.9250(3) 0.4995(3) 0.2926(2) 0.0486(7) Uani 1 1 d . . . . .
C004 C 1.0190(3) 0.3779(3) 0.3027(2) 0.0505(7) Uani 1 1 d . . . . .
C005 C 0.8040(3) 0.5453(2) 0.3910(2) 0.0493(7) Uani 1 1 d . . . . .
C006 C 1.0034(3) 0.3150(3) 0.4117(2) 0.0518(7) Uani 1 1 d . . . . .
C007 C 0.9043(3) 0.3750(3) 0.5038(2) 0.0561(7) Uani 1 1 d . . . . .
H007 H 0.904957 0.339681 0.573564 0.067 Uiso 1 1 calc R . . . .
C008 C 1.0984(3) 0.1857(3) 0.4240(2) 0.0545(7) Uani 1 1 d . . . . .
C009 C 0.6817(3) 0.6379(3) 0.3871(3) 0.0550(7) Uani 1 1 d . . . . .
C00A C 0.9577(3) 0.5724(3) 0.1891(2) 0.0545(7) Uani 1 1 d . . . . .
C00B C 0.7981(3) 0.4908(3) 0.4980(2) 0.0530(7) Uani 1 1 d . . . . .
C00C C 0.7494(3) 0.7594(3) 0.2246(3) 0.0592(8) Uani 1 1 d . . . . .
C00D C 1.1313(3) 0.3254(3) 0.2070(3) 0.0610(8) Uani 1 1 d . . . . .
H00D H 1.191601 0.245192 0.212846 0.073 Uiso 1 1 calc R . . . .
C00E C 0.5801(3) 0.6496(3) 0.5773(3) 0.0623(8) Uani 1 1 d . . . . .
C00F C 1.1010(3) 0.0797(3) 0.3768(3) 0.0703(9) Uani 1 1 d . . . . .
H00F H 1.043958 0.089436 0.335478 0.084 Uiso 1 1 calc R . . . .
C00G C 0.8874(3) 0.7114(3) 0.1773(2) 0.0605(8) Uani 1 1 d . . . . .
C00H C 0.6866(3) 0.5485(3) 0.5935(2) 0.0581(8) Uani 1 1 d . . . . .
C00I C 1.1533(3) 0.3899(3) 0.1062(3) 0.0707(9) Uani 1 1 d . . . . .
H00I H 1.223543 0.351331 0.042674 0.085 Uiso 1 1 calc R . . . .
C00J C 0.6608(3) 0.8949(3) 0.2234(3) 0.0672(9) Uani 1 1 d . . . . .
H00A H 0.721145 0.952484 0.198083 0.081 Uiso 1 1 calc R . . . .
H00B H 0.597795 0.916135 0.298992 0.081 Uiso 1 1 calc R . . . .
C00K C 0.6820(3) 0.4987(3) 0.7123(3) 0.0666(9) Uani 1 1 d . . . . .
H00C H 0.777223 0.466161 0.711657 0.080 Uiso 1 1 calc R . . . .
H00E H 0.634892 0.570002 0.761695 0.080 Uiso 1 1 calc R . . . .
C00L C 1.1827(3) 0.1682(3) 0.4848(3) 0.0695(9) Uani 1 1 d . . . . .
H00L H 1.181269 0.237654 0.519046 0.083 Uiso 1 1 calc R . . . .
C00M C 1.0700(3) 0.5139(3) 0.0986(3) 0.0673(9) Uani 1 1 d . . . . .
H00M H 1.090358 0.559259 0.030147 0.081 Uiso 1 1 calc R . . . .
C00N C 0.4552(3) 0.7234(3) 0.6694(3) 0.0731(9) Uani 1 1 d . . . . .
H00G H 0.478326 0.712147 0.736181 0.088 Uiso 1 1 calc R . . . .
H00H H 0.437519 0.814225 0.647519 0.088 Uiso 1 1 calc R . . . .
C00O C 1.2719(4) -0.0565(3) 0.4477(3) 0.0830(11) Uani 1 1 d . . . . .
H00O H 1.331052 -0.136907 0.454941 0.100 Uiso 1 1 calc R . . . .
C00P C 0.9799(4) 0.7995(3) 0.1129(3) 0.0720(9) Uani 1 1 d . . . . .
H00J H 1.052481 0.756101 0.047815 0.086 Uiso 1 1 calc R . . . .
H00K H 0.923655 0.876090 0.086795 0.086 Uiso 1 1 calc R . . . .
C00Q C 1.1863(4) -0.0408(3) 0.3895(3) 0.0778(10) Uani 1 1 d . . . . .
H00Q H 1.184812 -0.111049 0.357990 0.093 Uiso 1 1 calc R . . . .
C00R C 1.0478(4) 0.8389(3) 0.1794(3) 0.0763(10) Uani 1 1 d . . . . .
H00N H 1.103497 0.762408 0.206147 0.092 Uiso 1 1 calc R . . . .
H00P H 0.975457 0.883452 0.243913 0.092 Uiso 1 1 calc R . . . .
C00S C 1.2705(4) 0.0480(4) 0.4960(3) 0.0819(11) Uani 1 1 d . . . . .
H00S H 1.328663 0.037907 0.536423 0.098 Uiso 1 1 calc R . . . .
C00T C 0.5757(4) 0.9171(3) 0.1496(3) 0.0749(10) Uani 1 1 d . . . . .
H00R H 0.515379 0.859453 0.174925 0.090 Uiso 1 1 calc R . . . .
H00T H 0.638684 0.895928 0.074036 0.090 Uiso 1 1 calc R . . . .
C00U C 0.4863(4) 1.0538(4) 0.1486(3) 0.0888(12) Uani 1 1 d . . . . .
H00U H 0.428350 1.060256 0.105847 0.133 Uiso 1 1 calc GR . . . .
H00V H 0.545722 1.110514 0.115676 0.133 Uiso 1 1 calc GR . . . .
H00W H 0.427981 1.077402 0.223707 0.133 Uiso 1 1 calc GR . . . .
C00V C 0.3230(4) 0.6829(4) 0.6966(3) 0.0860(11) Uani 1 1 d . . . . .
H00X H 0.337689 0.593279 0.722425 0.103 Uiso 1 1 calc R . . . .
H00Y H 0.299918 0.691612 0.629959 0.103 Uiso 1 1 calc R . . . .
C00W C 0.6075(4) 0.3935(3) 0.7580(3) 0.0808(10) Uani 1 1 d . . . . .
H00Z H 0.667262 0.313775 0.722475 0.097 Uiso 1 1 calc R . . . .
H H 0.522242 0.416254 0.741069 0.097 Uiso 1 1 calc R . . . .
C00X C 1.1419(4) 0.9262(4) 0.1124(3) 0.0971(12) Uani 1 1 d . . . . .
H00 H 1.208558 0.885898 0.044945 0.146 Uiso 1 1 calc GR . . . .
HA H 1.190732 0.940581 0.156043 0.146 Uiso 1 1 calc GR . . . .
HB H 1.085378 1.006977 0.094231 0.146 Uiso 1 1 calc GR . . . .
C00Y C 0.2017(4) 0.7665(5) 0.7872(4) 0.1080(15) Uani 1 1 d . . . . .
H0AA H 0.171248 0.850381 0.755384 0.162 Uiso 1 1 calc GR . . . .
HC H 0.232580 0.773940 0.845734 0.162 Uiso 1 1 calc GR . . . .
HD H 0.125129 0.727430 0.817072 0.162 Uiso 1 1 calc GR . . . .
C00Z C 0.5712(5) 0.3745(5) 0.8842(3) 0.1123(14) Uani 1 1 d . . . . .
H1AA H 0.651249 0.371524 0.902073 0.168 Uiso 1 1 calc GR . . . .
HE H 0.545275 0.295249 0.909229 0.168 Uiso 1 1 calc GR . . . .
HF H 0.494302 0.444713 0.920591 0.168 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 C009 1.391(3) . ?
O001 C00C 1.409(4) . ?
N002 C009 1.302(4) . ?
N002 C00E 1.373(4) . ?
C003 C004 1.426(3) . ?
C003 C005 1.451(4) . ?
C003 C00A 1.429(4) . ?
C004 C006 1.446(4) . ?
C004 C00D 1.406(4) . ?
C005 C009 1.404(4) . ?
C005 C00B 1.410(4) . ?
C006 C007 1.355(4) . ?
C006 C008 1.496(4) . ?
C007 H007 0.9300 . ?
C007 C00B 1.436(4) . ?
C008 C00F 1.380(4) . ?
C008 C00L 1.365(4) . ?
C00A C00G 1.490(4) . ?
C00A C00M 1.386(4) . ?
C00B C00H 1.419(4) . ?
C00C C00G 1.331(4) . ?
C00C C00J 1.498(4) . ?
C00D H00D 0.9300 . ?
C00D C00I 1.358(4) . ?
C00E C00H 1.383(4) . ?
C00E C00N 1.514(5) . ?
C00F H00F 0.9300 . ?
C00F C00Q 1.383(4) . ?
C00G C00P 1.517(4) . ?
C00H C00K 1.541(4) . ?
C00I H00I 0.9300 . ?
C00I C00M 1.390(4) . ?
C00J H00A 0.9700 . ?
C00J H00B 0.9700 . ?
C00J C00T 1.506(4) . ?
C00K H00C 0.9700 . ?
C00K H00E 0.9700 . ?
C00K C00W 1.514(4) . ?
C00L H00L 0.9300 . ?
C00L C00S 1.388(4) . ?
C00M H00M 0.9300 . ?
C00N H00G 0.9700 . ?
C00N H00H 0.9700 . ?
C00N C00V 1.508(5) . ?
C00O H00O 0.9300 . ?
C00O C00Q 1.354(5) . ?
C00O C00S 1.377(5) . ?
C00P H00J 0.9700 . ?
C00P H00K 0.9700 . ?
C00P C00R 1.497(5) . ?
C00Q H00Q 0.9300 . ?
C00R H00N 0.9700 . ?
C00R H00P 0.9700 . ?
C00R C00X 1.529(5) . ?
C00S H00S 0.9300 . ?
C00T H00R 0.9700 . ?
C00T H00T 0.9700 . ?
C00T C00U 1.511(4) . ?
C00U H00U 0.9600 . ?
C00U H00V 0.9600 . ?
C00U H00W 0.9600 . ?
C00V H00X 0.9700 . ?
C00V H00Y 0.9700 . ?
C00V C00Y 1.533(5) . ?
C00W H00Z 0.9700 . ?
C00W H 0.9700 . ?
C00W C00Z 1.529(5) . ?
C00X H00 0.9600 . ?
C00X HA 0.9600 . ?
C00X HB 0.9600 . ?
C00Y H0AA 0.9600 . ?
C00Y HC 0.9600 . ?
C00Y HD 0.9600 . ?
C00Z H1AA 0.9600 . ?
C00Z HE 0.9600 . ?
C00Z HF 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
C009 O001 C00C 110.5(2) . . ?
C009 N002 C00E 118.0(2) . . ?
C004 C003 C005 117.4(2) . . ?
C004 C003 C00A 119.0(2) . . ?
C00A C003 C005 123.5(2) . . ?
C003 C004 C006 119.6(2) . . ?
C00D C004 C003 119.1(2) . . ?
C00D C004 C006 121.1(2) . . ?
C009 C005 C003 123.5(2) . . ?
C009 C005 C00B 115.3(2) . . ?
C00B C005 C003 121.1(2) . . ?
C004 C006 C008 120.6(2) . . ?
C007 C006 C004 119.8(2) . . ?
C007 C006 C008 119.6(2) . . ?
C006 C007 H007 118.7 . . ?
C006 C007 C00B 122.6(3) . . ?
C00B C007 H007 118.7 . . ?
C00F C008 C006 121.1(3) . . ?
C00L C008 C006 121.1(3) . . ?
C00L C008 C00F 117.8(3) . . ?
O001 C009 C005 118.6(2) . . ?
N002 C009 O001 115.6(2) . . ?
N002 C009 C005 125.7(3) . . ?
C003 C00A C00G 123.1(2) . . ?
C00M C00A C003 117.9(3) . . ?
C00M C00A C00G 118.6(3) . . ?
C005 C00B C007 117.3(2) . . ?
C005 C00B C00H 119.4(2) . . ?
C00H C00B C007 123.2(2) . . ?
O001 C00C C00J 111.4(2) . . ?
C00G C00C O001 118.7(3) . . ?
C00G C00C C00J 129.9(3) . . ?
C004 C00D H00D 119.4 . . ?
C00I C00D C004 121.2(3) . . ?
C00I C00D H00D 119.4 . . ?
N002 C00E C00H 122.0(3) . . ?
N002 C00E C00N 112.9(3) . . ?
C00H C00E C00N 125.1(3) . . ?
C008 C00F H00F 119.2 . . ?
C008 C00F C00Q 121.6(3) . . ?
C00Q C00F H00F 119.2 . . ?
C00A C00G C00P 117.5(3) . . ?
C00C C00G C00A 122.2(3) . . ?
C00C C00G C00P 120.3(3) . . ?
C00B C00H C00K 121.3(2) . . ?
C00E C00H C00B 118.2(3) . . ?
C00E C00H C00K 120.6(3) . . ?
C00D C00I H00I 120.2 . . ?
C00D C00I C00M 119.6(3) . . ?
C00M C00I H00I 120.2 . . ?
C00C C00J H00A 108.9 . . ?
C00C C00J H00B 108.9 . . ?
C00C C00J C00T 113.3(3) . . ?
H00A C00J H00B 107.7 . . ?
C00T C00J H00A 108.9 . . ?
C00T C00J H00B 108.9 . . ?
C00H C00K H00C 108.9 . . ?
C00H C00K H00E 108.9 . . ?
H00C C00K H00E 107.7 . . ?
C00W C00K C00H 113.3(3) . . ?
C00W C00K H00C 108.9 . . ?
C00W C00K H00E 108.9 . . ?
C008 C00L H00L 119.6 . . ?
C008 C00L C00S 120.8(3) . . ?
C00S C00L H00L 119.6 . . ?
C00A C00M C00I 122.5(3) . . ?
C00A C00M H00M 118.7 . . ?
C00I C00M H00M 118.7 . . ?
C00E C00N H00G 108.8 . . ?
C00E C00N H00H 108.8 . . ?
H00G C00N H00H 107.6 . . ?
C00V C00N C00E 114.0(3) . . ?
C00V C00N H00G 108.8 . . ?
C00V C00N H00H 108.8 . . ?
C00Q C00O H00O 120.4 . . ?
C00Q C00O C00S 119.3(3) . . ?
C00S C00O H00O 120.4 . . ?
C00G C00P H00J 108.8 . . ?
C00G C00P H00K 108.8 . . ?
H00J C00P H00K 107.7 . . ?
C00R C00P C00G 113.9(2) . . ?
C00R C00P H00J 108.8 . . ?
C00R C00P H00K 108.8 . . ?
C00F C00Q H00Q 120.0 . . ?
C00O C00Q C00F 120.0(3) . . ?
C00O C00Q H00Q 120.0 . . ?
C00P C00R H00N 109.0 . . ?
C00P C00R H00P 109.0 . . ?
C00P C00R C00X 113.0(3) . . ?
H00N C00R H00P 107.8 . . ?
C00X C00R H00N 109.0 . . ?
C00X C00R H00P 109.0 . . ?
C00L C00S H00S 119.8 . . ?
C00O C00S C00L 120.4(3) . . ?
C00O C00S H00S 119.8 . . ?
C00J C00T H00R 108.9 . . ?
C00J C00T H00T 108.9 . . ?
C00J C00T C00U 113.2(3) . . ?
H00R C00T H00T 107.7 . . ?
C00U C00T H00R 108.9 . . ?
C00U C00T H00T 108.9 . . ?
C00T C00U H00U 109.5 . . ?
C00T C00U H00V 109.5 . . ?
C00T C00U H00W 109.5 . . ?
H00U C00U H00V 109.5 . . ?
H00U C00U H00W 109.5 . . ?
H00V C00U H00W 109.5 . . ?
C00N C00V H00X 109.6 . . ?
C00N C00V H00Y 109.6 . . ?
C00N C00V C00Y 110.1(3) . . ?
H00X C00V H00Y 108.2 . . ?
C00Y C00V H00X 109.6 . . ?
C00Y C00V H00Y 109.6 . . ?
C00K C00W H00Z 109.5 . . ?
C00K C00W H 109.5 . . ?
C00K C00W C00Z 110.5(3) . . ?
H00Z C00W H 108.1 . . ?
C00Z C00W H00Z 109.5 . . ?
C00Z C00W H 109.5 . . ?
C00R C00X H00 109.5 . . ?
C00R C00X HA 109.5 . . ?
C00R C00X HB 109.5 . . ?
H00 C00X HA 109.5 . . ?
H00 C00X HB 109.5 . . ?
HA C00X HB 109.5 . . ?
C00V C00Y H0AA 109.5 . . ?
C00V C00Y HC 109.5 . . ?
C00V C00Y HD 109.5 . . ?
H0AA C00Y HC 109.5 . . ?
H0AA C00Y HD 109.5 . . ?
HC C00Y HD 109.5 . . ?
C00W C00Z H1AA 109.5 . . ?
C00W C00Z HE 109.5 . . ?
C00W C00Z HF 109.5 . . ?
H1AA C00Z HE 109.5 . . ?
H1AA C00Z HF 109.5 . . ?
HE C00Z HF 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 1.543
_oxdiff_exptl_absorpt_empirical_full_min 0.501
####################################################################### 
# 
# 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_aks43
_database_code_depnum_ccdc_archive 'CCDC 1979335'
_audit_update_record             
;
2020-01-22 deposited with the CCDC.	2020-05-21 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT043_aks43               
;
RESPONSE:Due to disorder at alkyle chains, H atoms couldn't be fixed properly. 
;
# start Validation Reply Form
_vrf_PLAT315_aks43               
;
RESPONSE:This is due to disorder at alkyle chains. 
;
# end Validation Reply Form

_audit_creation_date             2020-01-03
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2018.12.18 svn.r3554 for Rigaku Oxford Diffraction, GUI svn.r1)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H23 Cl N O2'
_chemical_formula_sum            'C28.48 H23 Cl N O2'
_chemical_formula_weight         446.72
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N O Cl'
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   14.5781(4)
_cell_length_b                   9.3138(3)
_cell_length_c                   18.8307(6)
_cell_angle_alpha                90
_cell_angle_beta                 94.961(3)
_cell_angle_gamma                90
_cell_volume                     2547.21(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9463
_cell_measurement_temperature    295.5(4)
_cell_measurement_theta_max      26.0260
_cell_measurement_theta_min      2.1630
_shelx_estimated_absorpt_T_max   0.979
_shelx_estimated_absorpt_T_min   0.966
_exptl_absorpt_coefficient_mu    0.173
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.48097
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.35a (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    1.165
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             936
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0295
_diffrn_reflns_av_unetI/netI     0.0304
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.957
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            22700
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.957
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         26.970
_diffrn_reflns_theta_min         2.171
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      295.5(4)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -62.00   1.00   0.50    8.76    --  -14.97 -45.00 -30.00  126
  2  ω     42.00  68.00   0.50    8.76    --   16.22-150.00  54.00   52
  3  ω    -10.00  34.00   0.50    8.76    --   16.22 -30.00  90.00   88
  4  ω    -34.00  -5.00   0.50    8.76    --  -14.97 -94.00  90.00   58
  5  ω    -57.00 -27.00   0.50    8.76    --   16.22 -30.00  90.00   60
  6  ω    -84.00  -1.00   0.50    8.76    --  -14.97 -61.00  60.00  166
  7  ω    -89.00 -17.00   0.50    8.76    --  -14.97 -30.00 -30.00  144
  8  ω    -57.00 -32.00   0.50    8.76    --  -14.97 122.00 -61.00   50
  9  ω     14.00  39.00   0.50    8.76    --   16.22-122.00-143.00   50
 10  ω    -27.00  22.00   0.50    8.76    --  -14.97 -94.00-150.00   98
 11  ω    -25.00  53.00   0.50    8.76    --   16.22 -94.00-150.00  156
 12  ω    -69.00 -35.00   0.50    8.76    --  -14.97 125.00 -30.00   68
 13  ω    -77.00 -51.00   0.50    8.76    --  -14.97 150.00 100.00   52
 14  ω      3.00  30.00   0.50    8.76    --   16.22  61.00 120.00   54
 15  ω     50.00  85.00   0.50    8.76    --   16.22  61.00 120.00   70
 16  ω     10.00  35.00   0.50    8.76    --   16.22 -45.00 150.00   50
 17  ω    -53.00 -26.00   0.50    8.76    --   16.22 -45.00 150.00   54
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at offset/far, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0076420000
_diffrn_orient_matrix_UB_12      -0.0165585000
_diffrn_orient_matrix_UB_13      -0.0368081000
_diffrn_orient_matrix_UB_21      0.0068517000
_diffrn_orient_matrix_UB_22      -0.0739236000
_diffrn_orient_matrix_UB_23      0.0078368000
_diffrn_orient_matrix_UB_31      -0.0477329000
_diffrn_orient_matrix_UB_32      -0.0079548000
_diffrn_orient_matrix_UB_33      0.0036727000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3016
_reflns_number_total             5299
_reflns_odcompleteness_completeness 99.62
_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 1.171.40.35a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.35a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.35a (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         0.899
_refine_diff_density_min         -0.365
_refine_diff_density_rms         0.061
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     293
_refine_ls_number_reflns         5299
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1300
_refine_ls_R_factor_gt           0.0863
_refine_ls_restrained_S_all      1.112
_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)+(0.1615P)²+0.6908P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2665
_refine_ls_wR_factor_ref         0.3098
_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:
 C00J(H00A,H00B), C00K(H00C,H00D), C00M(H00E,H00F), C00O(H00L,H00M)
2.b Aromatic/amide H refined with riding coordinates:
 C009(H009), C00G(H00G), C00H(H00H)
2.c Idealised Me refined as rotating group:
 C00N(H00I,H00J,H00K), C00P(H00N,H00O,H00P), C00U(H00Q,H00R,H00S), 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
Cl01 Cl 0.20754(8) 0.41297(13) 0.54384(5) 0.0999(5) Uani 1 1 d . . . . .
O002 O 0.40419(17) 0.4309(3) 0.23218(11) 0.0748(7) Uani 1 1 d . . . . .
O003 O 0.10388(18) 0.5774(3) 0.43866(15) 0.0922(8) Uani 1 1 d . . . . .
N004 N 0.5470(2) 0.3496(4) 0.26620(16) 0.0889(10) Uani 1 1 d . . . . .
C005 C 0.3088(2) 0.5674(3) 0.33698(17) 0.0615(8) Uani 1 1 d . . . . .
C006 C 0.4491(2) 0.4083(3) 0.35849(17) 0.0622(8) Uani 1 1 d . . . . .
C007 C 0.3627(2) 0.4661(3) 0.37830(16) 0.0601(8) Uani 1 1 d . . . . .
C008 C 0.5126(2) 0.3416(4) 0.40893(17) 0.0660(8) Uani 1 1 d . . . . .
C009 C 0.2239(2) 0.6049(4) 0.35762(18) 0.0675(9) Uani 1 1 d . . . . .
H009 H 0.188393 0.670206 0.329807 0.081 Uiso 1 1 calc R . . . .
C00A C 0.3342(2) 0.4256(3) 0.44549(18) 0.0652(8) Uani 1 1 d . . . . .
C00B C 0.1887(2) 0.5496(4) 0.41820(19) 0.0701(9) Uani 1 1 d . . . . .
C00C C 0.4708(2) 0.3994(4) 0.28726(19) 0.0707(9) Uani 1 1 d . . . . .
C00D C 0.3422(2) 0.6446(4) 0.27448(17) 0.0674(9) Uani 1 1 d . . . . .
C00E C 0.2461(3) 0.4650(4) 0.46328(18) 0.0703(9) Uani 1 1 d . . . . .
C00F C 0.5973(2) 0.2926(4) 0.3882(2) 0.0764(10) Uani 1 1 d . . . . .
C00G C 0.4834(3) 0.3193(4) 0.47935(18) 0.0750(9) Uani 1 1 d . . . . .
H00G H 0.524832 0.280829 0.514658 0.090 Uiso 1 1 calc R . . . .
C00H C 0.3989(3) 0.3523(4) 0.49495(19) 0.0749(9) Uani 1 1 d . . . . .
H00H H 0.380849 0.327099 0.539454 0.090 Uiso 1 1 calc R . . . .
C00I C 0.3852(3) 0.5794(4) 0.22551(19) 0.0781(10) Uani 1 1 d . . . . .
C00J C 0.6697(3) 0.2272(4) 0.4424(2) 0.0826(10) Uani 1 1 d . . . . .
H00A H 0.730441 0.248253 0.427897 0.099 Uiso 1 1 calc R . . . .
H00B H 0.664736 0.272051 0.488443 0.099 Uiso 1 1 calc R . . . .
C00K C 0.3282(3) 0.8063(4) 0.2735(2) 0.0843(11) Uani 1 1 d . . . . .
H00C H 0.264573 0.827930 0.280580 0.101 Uiso 1 1 calc R . . . .
H00D H 0.341047 0.843891 0.227317 0.101 Uiso 1 1 calc R . . . .
C00L C 0.6129(3) 0.3016(5) 0.3175(2) 0.0935(13) Uani 1 1 d . . . . .
C00M C 0.6598(3) 0.0658(4) 0.4503(3) 0.0945(12) Uani 1 1 d . . . . .
H00E H 0.603172 0.044545 0.471690 0.113 Uiso 1 1 calc R . . . .
H00F H 0.656539 0.021132 0.403672 0.113 Uiso 1 1 calc R . . . .
C00N C 0.0403(3) 0.6509(7) 0.3899(3) 0.1147(16) Uani 1 1 d . . . . .
H00I H 0.031470 0.597335 0.346324 0.172 Uiso 1 1 calc GR . . . .
H00J H 0.064124 0.744365 0.380259 0.172 Uiso 1 1 calc GR . . . .
H00K H -0.017470 0.660751 0.410295 0.172 Uiso 1 1 calc GR . . . .
C00O C 0.3931(5) 0.8811(5) 0.3334(3) 0.131(2) Uani 1 1 d . . . . .
H00L H 0.375394 0.849065 0.379250 0.157 Uiso 1 1 calc R . . . .
H00M H 0.455545 0.848275 0.329195 0.157 Uiso 1 1 calc R . . . .
C00P C 0.7408(4) 0.0046(6) 0.4966(3) 0.1265(18) Uani 1 1 d . . . . .
H00N H 0.792908 -0.003965 0.468960 0.190 Uiso 1 1 calc GR . . . .
H00O H 0.724868 -0.088364 0.513743 0.190 Uiso 1 1 calc GR . . . .
H00P H 0.755969 0.067413 0.536292 0.190 Uiso 1 1 calc GR . . . .
C00Q C 0.4085(4) 0.6323(6) 0.1527(3) 0.1275(19) Uani 1 1 d . . . . .
C00R C 0.7043(4) 0.2588(9) 0.2900(3) 0.172(3) Uani 1 1 d . . . . .
C00S C 0.8219(4) 0.2698(9) 0.2045(3) 0.151(3) Uani 1 1 d . . . . .
C00T C 0.7283(5) 0.3079(10) 0.2272(4) 0.196(4) Uani 1 1 d . . . . .
C00U C 0.5165(5) 0.7009(9) 0.0664(3) 0.185(3) Uani 1 1 d . . . . .
H00Q H 0.566812 0.647834 0.049597 0.278 Uiso 1 1 calc GR . . . .
H00R H 0.529649 0.801767 0.064786 0.278 Uiso 1 1 calc GR . . . .
H00S H 0.461225 0.680664 0.036583 0.278 Uiso 1 1 calc GR . . . .
C00V C 0.3931(5) 1.0380(6) 0.3328(3) 0.144(2) Uani 1 1 d . . . . .
H00T H 0.422483 1.071787 0.292283 0.217 Uiso 1 1 calc GR . . . .
H00U H 0.426012 1.072939 0.375724 0.217 Uiso 1 1 calc GR . . . .
H00V H 0.330818 1.072421 0.330106 0.217 Uiso 1 1 calc GR . . . .
C00W C 0.5026(5) 0.6537(10) 0.1485(4) 0.181(3) Uani 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
Cl01 C00E 1.732(3) . ?
O002 C00C 1.389(4) . ?
O002 C00I 1.414(4) . ?
O003 C00B 1.351(4) . ?
O003 C00N 1.422(5) . ?
N004 C00C 1.297(4) . ?
N004 C00L 1.376(5) . ?
C005 C007 1.417(5) . ?
C005 C009 1.375(4) . ?
C005 C00D 1.496(4) . ?
C006 C007 1.447(4) . ?
C006 C008 1.411(5) . ?
C006 C00C 1.407(5) . ?
C007 C00A 1.416(4) . ?
C008 C00F 1.404(5) . ?
C008 C00G 1.442(5) . ?
C009 H009 0.9300 . ?
C009 C00B 1.390(5) . ?
C00A C00E 1.404(5) . ?
C00A C00H 1.440(5) . ?
C00B C00E 1.385(5) . ?
C00D C00I 1.308(5) . ?
C00D C00K 1.520(5) . ?
C00F C00J 1.530(5) . ?
C00F C00L 1.372(5) . ?
C00G H00G 0.9300 . ?
C00G C00H 1.327(5) . ?
C00H H00H 0.9300 . ?
C00I C00Q 1.522(6) . ?
C00J H00A 0.9700 . ?
C00J H00B 0.9700 . ?
C00J C00M 1.518(5) . ?
C00K H00C 0.9700 . ?
C00K H00D 0.9700 . ?
C00K C00O 1.570(7) . ?
C00L C00R 1.524(6) . ?
C00M H00E 0.9700 . ?
C00M H00F 0.9700 . ?
C00M C00P 1.516(6) . ?
C00N H00I 0.9600 . ?
C00N H00J 0.9600 . ?
C00N H00K 0.9600 . ?
C00O H00L 0.9700 . ?
C00O H00M 0.9700 . ?
C00O C00V 1.462(7) . ?
C00P H00N 0.9600 . ?
C00P H00O 0.9600 . ?
C00P H00P 0.9600 . ?
C00Q C00W 1.395(8) . ?
C00R C00T 1.343(7) . ?
C00S C00T 1.507(7) . ?
C00U H00Q 0.9600 . ?
C00U H00R 0.9600 . ?
C00U H00S 0.9600 . ?
C00U C00W 1.638(8) . ?
C00V H00T 0.9600 . ?
C00V H00U 0.9600 . ?
C00V H00V 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
C00C O002 C00I 113.1(3) . . ?
C00B O003 C00N 118.0(3) . . ?
C00C N004 C00L 117.7(3) . . ?
C007 C005 C00D 123.3(3) . . ?
C009 C005 C007 119.0(3) . . ?
C009 C005 C00D 117.6(3) . . ?
C008 C006 C007 121.6(3) . . ?
C00C C006 C007 122.7(3) . . ?
C00C C006 C008 115.3(3) . . ?
C005 C007 C006 124.0(3) . . ?
C00A C007 C005 118.4(3) . . ?
C00A C007 C006 117.4(3) . . ?
C006 C008 C00G 117.0(3) . . ?
C00F C008 C006 119.8(3) . . ?
C00F C008 C00G 123.0(3) . . ?
C005 C009 H009 118.5 . . ?
C005 C009 C00B 122.9(3) . . ?
C00B C009 H009 118.5 . . ?
C007 C00A C00H 118.5(3) . . ?
C00E C00A C007 119.3(3) . . ?
C00E C00A C00H 122.1(3) . . ?
O003 C00B C009 125.1(4) . . ?
O003 C00B C00E 117.0(3) . . ?
C00E C00B C009 117.9(3) . . ?
O002 C00C C006 120.0(3) . . ?
N004 C00C O002 114.1(3) . . ?
N004 C00C C006 125.5(3) . . ?
C005 C00D C00K 115.7(3) . . ?
C00I C00D C005 122.7(3) . . ?
C00I C00D C00K 121.5(3) . . ?
C00A C00E Cl01 120.6(3) . . ?
C00B C00E Cl01 118.1(3) . . ?
C00B C00E C00A 121.3(3) . . ?
C008 C00F C00J 121.1(3) . . ?
C00L C00F C008 118.2(4) . . ?
C00L C00F C00J 120.7(3) . . ?
C008 C00G H00G 119.2 . . ?
C00H C00G C008 121.5(3) . . ?
C00H C00G H00G 119.2 . . ?
C00A C00H H00H 118.8 . . ?
C00G C00H C00A 122.4(3) . . ?
C00G C00H H00H 118.8 . . ?
O002 C00I C00Q 109.8(3) . . ?
C00D C00I O002 119.5(3) . . ?
C00D C00I C00Q 130.0(4) . . ?
C00F C00J H00A 108.9 . . ?
C00F C00J H00B 108.9 . . ?
H00A C00J H00B 107.7 . . ?
C00M C00J C00F 113.2(3) . . ?
C00M C00J H00A 108.9 . . ?
C00M C00J H00B 108.9 . . ?
C00D C00K H00C 109.4 . . ?
C00D C00K H00D 109.4 . . ?
C00D C00K C00O 111.0(3) . . ?
H00C C00K H00D 108.0 . . ?
C00O C00K H00C 109.4 . . ?
C00O C00K H00D 109.4 . . ?
N004 C00L C00R 115.1(4) . . ?
C00F C00L N004 122.5(3) . . ?
C00F C00L C00R 122.4(4) . . ?
C00J C00M H00E 109.5 . . ?
C00J C00M H00F 109.5 . . ?
H00E C00M H00F 108.1 . . ?
C00P C00M C00J 110.7(4) . . ?
C00P C00M H00E 109.5 . . ?
C00P C00M H00F 109.5 . . ?
O003 C00N H00I 109.5 . . ?
O003 C00N H00J 109.5 . . ?
O003 C00N H00K 109.5 . . ?
H00I C00N H00J 109.5 . . ?
H00I C00N H00K 109.5 . . ?
H00J C00N H00K 109.5 . . ?
C00K C00O H00L 108.3 . . ?
C00K C00O H00M 108.3 . . ?
H00L C00O H00M 107.4 . . ?
C00V C00O C00K 116.0(5) . . ?
C00V C00O H00L 108.3 . . ?
C00V C00O H00M 108.3 . . ?
C00M C00P H00N 109.5 . . ?
C00M C00P H00O 109.5 . . ?
C00M C00P H00P 109.5 . . ?
H00N C00P H00O 109.5 . . ?
H00N C00P H00P 109.5 . . ?
H00O C00P H00P 109.5 . . ?
C00W C00Q C00I 113.2(5) . . ?
C00T C00R C00L 120.8(5) . . ?
C00R C00T C00S 118.7(6) . . ?
H00Q C00U H00R 109.5 . . ?
H00Q C00U H00S 109.5 . . ?
H00R C00U H00S 109.5 . . ?
C00W C00U H00Q 109.5 . . ?
C00W C00U H00R 109.5 . . ?
C00W C00U H00S 109.5 . . ?
C00O C00V H00T 109.5 . . ?
C00O C00V H00U 109.5 . . ?
C00O C00V H00V 109.5 . . ?
H00T C00V H00U 109.5 . . ?
H00T C00V H00V 109.5 . . ?
H00U C00V H00V 109.5 . . ?
C00Q C00W C00U 107.1(6) . . ?

_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 1.310
_oxdiff_exptl_absorpt_empirical_full_min 0.462
####################################################################### 
# 
# 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_aks162a_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1979336'
_audit_update_record             
;
2020-01-22 deposited with the CCDC.	2020-05-21 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT230_aks162a_0m_a        
;
RESPONSE:This is due to disorder. 
;
# start Validation Reply Form
_vrf_PLAT242_aks162a_0m_a        
;
RESPONSE:This is due to disorder. 
;
# end Validation Reply Form
_audit_creation_date             2020-01-02
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2018.12.18 svn.r3554 for Rigaku Oxford Diffraction, GUI svn.r1)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C41 H45 N O'
_chemical_formula_sum            'C41 H45 N O'
_chemical_formula_weight         567.78
_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'
N N 0.0061 0.0033 '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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   15.001(3)
_cell_length_b                   10.5247(15)
_cell_length_c                   22.239(4)
_cell_angle_alpha                90
_cell_angle_beta                 94.419(8)
_cell_angle_gamma                90
_cell_volume                     3500.6(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6592
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      20.65
_cell_measurement_theta_min      2.50
_shelx_estimated_absorpt_T_max   0.992
_shelx_estimated_absorpt_T_min   0.988
_exptl_absorpt_coefficient_mu    0.063
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6319
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.1187 before and 0.0609 after correction. The Ratio of minimum to maximum transmission is 0.8480. 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    1.077
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1224
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1248
_diffrn_reflns_av_unetI/netI     0.0588
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            54795
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.026
_diffrn_reflns_theta_min         2.366
_diffrn_ambient_temperature      223.12
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3200
_reflns_number_total             6175
_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       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_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 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.447
_refine_diff_density_min         -0.240
_refine_diff_density_rms         0.042
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     396
_refine_ls_number_reflns         6175
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1690
_refine_ls_R_factor_gt           0.0893
_refine_ls_restrained_S_all      1.027
_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)+(0.0979P)²+3.3179P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2170
_refine_ls_wR_factor_ref         0.2635
_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:
 C00V(H00A,H00B), C00X(H00C,H00E), C00Y(H00L,H00O), C011(H01D,H01E)
2.b Aromatic/amide H refined with riding coordinates:
 C008(H008), C00D(H00D), C00F(H00F), C00G(H00G), C00H(H00H), C00I(H00I),
 C00J(H00J), C00K(H00K), C00M(H00M), C00N(H00N), C00P(H00P), C00Q(H00Q),
 C00T(H00T)
2.c Idealised Me refined as rotating group:
 C00Z(H00R,H00S,H00U), C010(H01A,H01B,H01C), C012(H01F,H01G,H01H), C013(H01I,
 H01J,H01K), C014(H01L,H01M,H01N), C015(H01O,H01P,H01Q), C016(H01R,H01S,H01T),
 C1(H1A,H1B,H1C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 0.75546(18) 0.9703(3) 0.54398(11) 0.0677(8) Uani 1 1 d . . . . .
N002 N 0.7358(2) 0.8148(4) 0.47339(14) 0.0748(10) Uani 1 1 d . . . . .
C003 C 0.7913(3) 0.8690(4) 0.51374(16) 0.0638(11) Uani 1 1 d . . . . .
C004 C 0.8142(3) 0.9459(4) 0.70968(16) 0.0591(10) Uani 1 1 d . . . . .
C005 C 0.9412(3) 0.9074(4) 0.57009(15) 0.0581(10) Uani 1 1 d . . . . .
C006 C 0.8834(3) 0.8437(4) 0.52428(15) 0.0593(10) Uani 1 1 d . . . . .
C007 C 0.9113(3) 0.9682(4) 0.62202(15) 0.0595(10) Uani 1 1 d . . . . .
C008 C 0.7594(3) 1.0286(4) 0.73818(18) 0.0761(12) Uani 1 1 d . . . . .
H008 H 0.726346 1.090485 0.715587 0.091 Uiso 1 1 calc R . . . .
C009 C 0.8202(3) 0.9515(4) 0.64292(16) 0.0610(10) Uani 1 1 d . . . . .
C00A C 0.7468(3) 0.9419(4) 0.60499(16) 0.0611(10) Uani 1 1 d . . . . .
C00B C 0.6544(3) 0.9054(4) 0.61715(16) 0.0590(10) Uani 1 1 d . . . . .
C00C C 1.0347(3) 0.9047(4) 0.56300(17) 0.0664(11) Uani 1 1 d . . . . .
C00D C 0.8628(3) 0.8580(4) 0.74463(16) 0.0692(11) Uani 1 1 d . . . . .
H00D H 0.900930 0.801451 0.726364 0.083 Uiso 1 1 calc R . . . .
C00E C 0.4781(3) 0.8315(4) 0.63830(17) 0.0640(10) Uani 1 1 d . . . . .
C00F C 0.9738(3) 1.0335(4) 0.65947(18) 0.0741(12) Uani 1 1 d . . . . .
H00F H 0.954514 1.075189 0.693517 0.089 Uiso 1 1 calc R . . . .
C00G C 1.0942(3) 0.9733(4) 0.60203(19) 0.0750(12) Uani 1 1 d . . . . .
H00G H 1.155533 0.973654 0.595957 0.090 Uiso 1 1 calc R . . . .
C00H C 0.7530(4) 1.0205(5) 0.8001(2) 0.0876(15) Uani 1 1 d . . . . .
H00H H 0.714550 1.076615 0.818399 0.105 Uiso 1 1 calc R . . . .
C00I C 0.5508(3) 0.7847(4) 0.67222(19) 0.0760(12) Uani 1 1 d . . . . .
H00I H 0.541832 0.726276 0.703175 0.091 Uiso 1 1 calc R . . . .
C00J C 0.8560(3) 0.8522(5) 0.80641(18) 0.0777(13) Uani 1 1 d . . . . .
H00J H 0.889629 0.791255 0.829181 0.093 Uiso 1 1 calc R . . . .
C00K C 0.6370(3) 0.8210(4) 0.66214(19) 0.0741(12) Uani 1 1 d . . . . .
H00K H 0.685059 0.787107 0.686665 0.089 Uiso 1 1 calc R . . . .
C00L C 0.8008(3) 0.9339(5) 0.83551(18) 0.0793(13) Uani 1 1 d . . . . .
C00M C 0.4955(3) 0.9174(5) 0.5936(2) 0.0864(14) Uani 1 1 d . . . . .
H00M H 0.447318 0.953308 0.569891 0.104 Uiso 1 1 calc R . . . .
C00N C 1.0637(3) 1.0397(4) 0.64878(19) 0.0807(13) Uani 1 1 d . . . . .
H00N H 1.103266 1.089440 0.673723 0.097 Uiso 1 1 calc R . . . .
C00O C 0.7686(4) 0.7261(5) 0.43719(18) 0.0809(13) Uani 1 1 d . . . . .
C00P C 0.5818(3) 0.9519(5) 0.58283(18) 0.0807(13) Uani 1 1 d . . . . .
H00P H 0.590903 1.008613 0.551231 0.097 Uiso 1 1 calc R . . . .
C00Q C 1.0678(3) 0.8275(5) 0.5169(2) 0.0803(13) Uani 1 1 d . . . . .
H00Q H 1.129547 0.826829 0.512147 0.096 Uiso 1 1 calc R . . . .
C00R C 0.8586(4) 0.7023(4) 0.43721(18) 0.0836(14) Uani 1 1 d . . . . .
C00S C 0.9184(3) 0.7631(4) 0.48122(17) 0.0723(12) Uani 1 1 d . . . . .
C00T C 1.0136(3) 0.7560(5) 0.4801(2) 0.0838(13) Uani 1 1 d . . . . .
H00T H 1.038549 0.700057 0.453096 0.101 Uiso 1 1 calc R . . . .
C00U C 0.3824(3) 0.7931(5) 0.6504(2) 0.0822(13) Uani 1 1 d . . . . .
C00V C 0.6985(4) 0.6636(6) 0.3949(2) 0.1139(19) Uani 1 1 d . . . . .
H00A H 0.645491 0.645455 0.416641 0.137 Uiso 1 1 calc R . . . .
H00B H 0.721601 0.582663 0.380850 0.137 Uiso 1 1 calc R . . . .
C00W C 0.7967(5) 0.9247(5) 0.9041(2) 0.113(2) Uani 1 1 d . . . . .
C00X C 0.8957(4) 0.6210(5) 0.3864(2) 0.1133(19) Uani 1 1 d . . . . .
H00C H 0.851411 0.617200 0.351719 0.136 Uiso 1 1 calc R . . . .
H00E H 0.950044 0.660617 0.373278 0.136 Uiso 1 1 calc R . . . .
C00Y C 0.9158(5) 0.4942(6) 0.4079(2) 0.130(2) Uani 1 1 d . . . . .
H00L H 0.862004 0.453898 0.421502 0.156 Uiso 1 1 calc R . . . .
H00O H 0.961472 0.496711 0.441895 0.156 Uiso 1 1 calc R . . . .
C00Z C 0.7625(6) 0.7966(7) 0.9193(3) 0.175(3) Uani 1 1 d . . . . .
H00R H 0.709026 0.777786 0.893541 0.262 Uiso 1 1 calc GR . . . .
H00S H 0.748522 0.795383 0.961156 0.262 Uiso 1 1 calc GR . . . .
H00U H 0.807873 0.733181 0.913117 0.262 Uiso 1 1 calc GR . . . .
C010 C 0.9522(6) 0.4148(7) 0.3523(3) 0.191(4) Uani 1 1 d . . . . .
H01A H 0.901991 0.387992 0.325197 0.286 Uiso 1 1 calc GR . . . .
H01B H 0.984801 0.340646 0.367837 0.286 Uiso 1 1 calc GR . . . .
H01C H 0.991588 0.468225 0.330680 0.286 Uiso 1 1 calc GR . . . .
C011 C 0.6720(6) 0.7481(7) 0.3407(4) 0.182(4) Uani 1 1 d . . . . .
H01D H 0.643193 0.824737 0.355058 0.219 Uiso 1 1 calc R . . . .
H01E H 0.726500 0.774753 0.322598 0.219 Uiso 1 1 calc R . . . .
C012 C 0.3239(4) 0.7780(12) 0.5943(3) 0.214(5) Uani 1 1 d . . . . .
H01F H 0.323975 0.855979 0.571070 0.321 Uiso 1 1 calc GR . . . .
H01G H 0.263501 0.759172 0.604262 0.321 Uiso 1 1 calc GR . . . .
H01H H 0.345920 0.708777 0.570703 0.321 Uiso 1 1 calc GR . . . .
C013 C 0.7237(8) 1.0173(9) 0.9248(3) 0.231(5) Uani 1 1 d . . . . .
H01I H 0.740334 1.104091 0.916204 0.347 Uiso 1 1 calc GR . . . .
H01J H 0.718764 1.007522 0.967753 0.347 Uiso 1 1 calc GR . . . .
H01K H 0.666692 0.997679 0.903198 0.347 Uiso 1 1 calc GR . . . .
C014 C 0.3788(5) 0.6735(9) 0.6854(6) 0.267(7) Uani 1 1 d . . . . .
H01L H 0.392495 0.602243 0.659994 0.400 Uiso 1 1 calc GR . . . .
H01M H 0.319311 0.662831 0.698954 0.400 Uiso 1 1 calc GR . . . .
H01N H 0.422118 0.677173 0.720006 0.400 Uiso 1 1 calc GR . . . .
C015 C 0.8821(6) 0.9623(13) 0.9341(3) 0.260(7) Uani 1 1 d . . . . .
H01O H 0.916439 0.886989 0.945867 0.389 Uiso 1 1 calc GR . . . .
H01P H 0.871891 1.011812 0.969744 0.389 Uiso 1 1 calc GR . . . .
H01Q H 0.914831 1.013022 0.906867 0.389 Uiso 1 1 calc GR . . . .
C016 C 0.6136(6) 0.6910(10) 0.2953(4) 0.215(4) Uani 1 1 d . . . . .
H01R H 0.646680 0.630231 0.272891 0.322 Uiso 1 1 calc GR . . . .
H01S H 0.588638 0.756063 0.268065 0.322 Uiso 1 1 calc GR . . . .
H01T H 0.565693 0.647700 0.313832 0.322 Uiso 1 1 calc GR . . . .
C1 C 0.3413(6) 0.8901(11) 0.6882(5) 0.243(6) Uani 1 1 d . . . . .
H1A H 0.379965 0.904867 0.724532 0.364 Uiso 1 1 calc GR . . . .
H1B H 0.283559 0.859917 0.699097 0.364 Uiso 1 1 calc GR . . . .
H1C H 0.333434 0.968804 0.665735 0.364 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 C003 1.390(5) . ?
O001 C00A 1.405(4) . ?
N002 C003 1.307(5) . ?
N002 C00O 1.350(6) . ?
C003 C006 1.409(6) . ?
C004 C008 1.385(5) . ?
C004 C009 1.495(5) . ?
C004 C00D 1.379(5) . ?
C005 C006 1.450(5) . ?
C005 C007 1.423(5) . ?
C005 C00C 1.423(5) . ?
C006 C00S 1.411(5) . ?
C007 C009 1.487(5) . ?
C007 C00F 1.387(5) . ?
C008 H008 0.9400 . ?
C008 C00H 1.391(6) . ?
C009 C00A 1.338(5) . ?
C00A C00B 1.484(5) . ?
C00B C00K 1.378(5) . ?
C00B C00P 1.371(5) . ?
C00C C00G 1.397(6) . ?
C00C C00Q 1.428(6) . ?
C00D H00D 0.9400 . ?
C00D C00J 1.387(5) . ?
C00E C00I 1.369(5) . ?
C00E C00M 1.383(6) . ?
C00E C00U 1.535(6) . ?
C00F H00F 0.9400 . ?
C00F C00N 1.389(6) . ?
C00G H00G 0.9400 . ?
C00G C00N 1.361(6) . ?
C00H H00H 0.9400 . ?
C00H C00L 1.370(7) . ?
C00I H00I 0.9400 . ?
C00I C00K 1.384(6) . ?
C00J H00J 0.9400 . ?
C00J C00L 1.388(6) . ?
C00K H00K 0.9400 . ?
C00L C00W 1.534(6) . ?
C00M H00M 0.9400 . ?
C00M C00P 1.383(6) . ?
C00N H00N 0.9400 . ?
C00O C00R 1.373(6) . ?
C00O C00V 1.507(6) . ?
C00P H00P 0.9400 . ?
C00Q H00Q 0.9400 . ?
C00Q C00T 1.338(6) . ?
C00R C00S 1.427(6) . ?
C00R C00X 1.554(7) . ?
C00S C00T 1.432(6) . ?
C00T H00T 0.9400 . ?
C00U C012 1.477(7) . ?
C00U C014 1.483(8) . ?
C00U C1 1.487(9) . ?
C00V H00A 0.9800 . ?
C00V H00B 0.9800 . ?
C00V C011 1.526(9) . ?
C00W C00Z 1.491(8) . ?
C00W C013 1.561(11) . ?
C00W C015 1.453(9) . ?
C00X H00C 0.9800 . ?
C00X H00E 0.9800 . ?
C00X C00Y 1.442(7) . ?
C00Y H00L 0.9800 . ?
C00Y H00O 0.9800 . ?
C00Y C010 1.621(8) . ?
C00Z H00R 0.9700 . ?
C00Z H00S 0.9700 . ?
C00Z H00U 0.9700 . ?
C010 H01A 0.9700 . ?
C010 H01B 0.9700 . ?
C010 H01C 0.9700 . ?
C011 H01D 0.9800 . ?
C011 H01E 0.9800 . ?
C011 C016 1.418(9) . ?
C012 H01F 0.9700 . ?
C012 H01G 0.9700 . ?
C012 H01H 0.9700 . ?
C013 H01I 0.9700 . ?
C013 H01J 0.9700 . ?
C013 H01K 0.9700 . ?
C014 H01L 0.9700 . ?
C014 H01M 0.9700 . ?
C014 H01N 0.9700 . ?
C015 H01O 0.9700 . ?
C015 H01P 0.9700 . ?
C015 H01Q 0.9700 . ?
C016 H01R 0.9700 . ?
C016 H01S 0.9700 . ?
C016 H01T 0.9700 . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 H1C 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
C003 O001 C00A 111.8(3) . . ?
C003 N002 C00O 118.0(4) . . ?
O001 C003 C006 118.4(4) . . ?
N002 C003 O001 114.7(4) . . ?
N002 C003 C006 126.6(4) . . ?
C008 C004 C009 120.9(4) . . ?
C00D C004 C008 118.0(3) . . ?
C00D C004 C009 121.1(4) . . ?
C007 C005 C006 124.7(4) . . ?
C007 C005 C00C 118.2(4) . . ?
C00C C005 C006 117.0(3) . . ?
C003 C006 C005 123.7(4) . . ?
C003 C006 C00S 114.4(4) . . ?
C00S C006 C005 121.4(4) . . ?
C005 C007 C009 123.7(3) . . ?
C00F C007 C005 118.0(4) . . ?
C00F C007 C009 117.8(3) . . ?
C004 C008 H008 119.9 . . ?
C004 C008 C00H 120.2(4) . . ?
C00H C008 H008 119.9 . . ?
C007 C009 C004 116.3(3) . . ?
C00A C009 C004 120.9(4) . . ?
C00A C009 C007 122.9(3) . . ?
O001 C00A C00B 112.8(3) . . ?
C009 C00A O001 117.4(3) . . ?
C009 C00A C00B 129.8(3) . . ?
C00K C00B C00A 122.1(4) . . ?
C00P C00B C00A 121.3(4) . . ?
C00P C00B C00K 116.6(4) . . ?
C005 C00C C00Q 119.4(4) . . ?
C00G C00C C005 120.6(4) . . ?
C00G C00C C00Q 119.9(4) . . ?
C004 C00D H00D 119.6 . . ?
C004 C00D C00J 120.8(4) . . ?
C00J C00D H00D 119.6 . . ?
C00I C00E C00M 116.5(4) . . ?
C00I C00E C00U 121.6(4) . . ?
C00M C00E C00U 121.9(4) . . ?
C007 C00F H00F 118.6 . . ?
C007 C00F C00N 122.7(4) . . ?
C00N C00F H00F 118.6 . . ?
C00C C00G H00G 119.9 . . ?
C00N C00G C00C 120.2(4) . . ?
C00N C00G H00G 119.9 . . ?
C008 C00H H00H 118.7 . . ?
C00L C00H C008 122.5(4) . . ?
C00L C00H H00H 118.7 . . ?
C00E C00I H00I 119.1 . . ?
C00E C00I C00K 121.7(4) . . ?
C00K C00I H00I 119.1 . . ?
C00D C00J H00J 119.1 . . ?
C00D C00J C00L 121.8(4) . . ?
C00L C00J H00J 119.1 . . ?
C00B C00K C00I 121.8(4) . . ?
C00B C00K H00K 119.1 . . ?
C00I C00K H00K 119.1 . . ?
C00H C00L C00J 116.7(4) . . ?
C00H C00L C00W 123.6(5) . . ?
C00J C00L C00W 119.7(5) . . ?
C00E C00M H00M 119.1 . . ?
C00P C00M C00E 121.8(4) . . ?
C00P C00M H00M 119.1 . . ?
C00F C00N H00N 120.2 . . ?
C00G C00N C00F 119.7(4) . . ?
C00G C00N H00N 120.2 . . ?
N002 C00O C00R 122.0(4) . . ?
N002 C00O C00V 113.9(5) . . ?
C00R C00O C00V 124.0(5) . . ?
C00B C00P C00M 121.6(4) . . ?
C00B C00P H00P 119.2 . . ?
C00M C00P H00P 119.2 . . ?
C00C C00Q H00Q 119.0 . . ?
C00T C00Q C00C 122.0(4) . . ?
C00T C00Q H00Q 119.0 . . ?
C00O C00R C00S 119.0(4) . . ?
C00O C00R C00X 120.5(5) . . ?
C00S C00R C00X 120.2(5) . . ?
C006 C00S C00R 119.2(4) . . ?
C006 C00S C00T 117.8(4) . . ?
C00R C00S C00T 122.7(4) . . ?
C00Q C00T C00S 121.4(4) . . ?
C00Q C00T H00T 119.3 . . ?
C00S C00T H00T 119.3 . . ?
C012 C00U C00E 112.5(4) . . ?
C012 C00U C014 107.9(7) . . ?
C012 C00U C1 107.9(7) . . ?
C014 C00U C00E 112.8(5) . . ?
C014 C00U C1 104.6(7) . . ?
C1 C00U C00E 110.7(4) . . ?
C00O C00V H00A 109.3 . . ?
C00O C00V H00B 109.3 . . ?
C00O C00V C011 111.4(5) . . ?
H00A C00V H00B 108.0 . . ?
C011 C00V H00A 109.3 . . ?
C011 C00V H00B 109.3 . . ?
C00L C00W C013 109.7(5) . . ?
C00Z C00W C00L 108.9(4) . . ?
C00Z C00W C013 103.7(6) . . ?
C015 C00W C00L 109.8(5) . . ?
C015 C00W C00Z 116.6(7) . . ?
C015 C00W C013 107.9(7) . . ?
C00R C00X H00C 109.6 . . ?
C00R C00X H00E 109.6 . . ?
H00C C00X H00E 108.1 . . ?
C00Y C00X C00R 110.3(5) . . ?
C00Y C00X H00C 109.6 . . ?
C00Y C00X H00E 109.6 . . ?
C00X C00Y H00L 110.2 . . ?
C00X C00Y H00O 110.2 . . ?
C00X C00Y C010 107.4(5) . . ?
H00L C00Y H00O 108.5 . . ?
C010 C00Y H00L 110.2 . . ?
C010 C00Y H00O 110.2 . . ?
C00W C00Z H00R 109.5 . . ?
C00W C00Z H00S 109.5 . . ?
C00W C00Z H00U 109.5 . . ?
H00R C00Z H00S 109.5 . . ?
H00R C00Z H00U 109.5 . . ?
H00S C00Z H00U 109.5 . . ?
C00Y C010 H01A 109.5 . . ?
C00Y C010 H01B 109.5 . . ?
C00Y C010 H01C 109.5 . . ?
H01A C010 H01B 109.5 . . ?
H01A C010 H01C 109.5 . . ?
H01B C010 H01C 109.5 . . ?
C00V C011 H01D 108.5 . . ?
C00V C011 H01E 108.5 . . ?
H01D C011 H01E 107.5 . . ?
C016 C011 C00V 115.1(7) . . ?
C016 C011 H01D 108.5 . . ?
C016 C011 H01E 108.5 . . ?
C00U C012 H01F 109.5 . . ?
C00U C012 H01G 109.5 . . ?
C00U C012 H01H 109.5 . . ?
H01F C012 H01G 109.5 . . ?
H01F C012 H01H 109.5 . . ?
H01G C012 H01H 109.5 . . ?
C00W C013 H01I 109.5 . . ?
C00W C013 H01J 109.5 . . ?
C00W C013 H01K 109.5 . . ?
H01I C013 H01J 109.5 . . ?
H01I C013 H01K 109.5 . . ?
H01J C013 H01K 109.5 . . ?
C00U C014 H01L 109.5 . . ?
C00U C014 H01M 109.5 . . ?
C00U C014 H01N 109.5 . . ?
H01L C014 H01M 109.5 . . ?
H01L C014 H01N 109.5 . . ?
H01M C014 H01N 109.5 . . ?
C00W C015 H01O 109.5 . . ?
C00W C015 H01P 109.5 . . ?
C00W C015 H01Q 109.5 . . ?
H01O C015 H01P 109.5 . . ?
H01O C015 H01Q 109.5 . . ?
H01P C015 H01Q 109.5 . . ?
C011 C016 H01R 109.5 . . ?
C011 C016 H01S 109.5 . . ?
C011 C016 H01T 109.5 . . ?
H01R C016 H01S 109.5 . . ?
H01R C016 H01T 109.5 . . ?
H01S C016 H01T 109.5 . . ?
C00U C1 H1A 109.5 . . ?
C00U C1 H1B 109.5 . . ?
C00U C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
