# Electronic Supplementary Material (ESI) for ChemComm.
# 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_mmg59r
_database_code_depnum_ccdc_archive 'CCDC 1872240'
loop_
_audit_author_name
_audit_author_address
'Murali Mohan Guru'
;IISER Kolkata
India
;
_audit_update_record             
;
2018-10-09 deposited with the CCDC.	2019-03-18 downloaded from the CCDC.
;
_audit_creation_date             2018-10-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C41 H25 N3'
_chemical_formula_sum            'C41 H25 N3'
_chemical_formula_weight         559.64
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N'
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'

_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                   12.1102(8)
_cell_length_b                   10.0420(5)
_cell_length_c                   22.5616(11)
_cell_angle_alpha                90
_cell_angle_beta                 96.230(5)
_cell_angle_gamma                90
_cell_volume                     2727.5(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4478
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      27.1930
_cell_measurement_theta_min      2.7030
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.080
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78820
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.363
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1168
_exptl_crystal_size_max          0.9
_exptl_crystal_size_mid          0.7
_exptl_crystal_size_min          0.5
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0218
_diffrn_reflns_av_unetI/netI     0.0331
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.911
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            9394
_diffrn_reflns_point_group_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.861
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.571
_diffrn_reflns_theta_min         1.816
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 7.9580
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.911
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -11.00 104.00   1.00   48.08    --   27.17  57.00 150.00  115
  2  ω    -50.00  66.00   1.00   48.08    --   27.17 -57.00 -90.00  116
  3  ω    -20.00  30.00   1.00   48.08    --  -25.76 -99.00   0.00   50
  4  ω     35.00 124.00   1.00   48.08    --   27.17 178.00-150.00   89
  5  ω    -11.00  14.00   1.00   48.08    --   27.17  57.00-120.00   25
  6  ω    -11.00 104.00   1.00   48.08    --   27.17  57.00 -30.00  115
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0547955000
_diffrn_orient_matrix_UB_12      -0.0163597000
_diffrn_orient_matrix_UB_13      -0.0121602000
_diffrn_orient_matrix_UB_21      0.0063459000
_diffrn_orient_matrix_UB_22      -0.0645777000
_diffrn_orient_matrix_UB_23      0.0126173000
_diffrn_orient_matrix_UB_31      -0.0206784000
_diffrn_orient_matrix_UB_32      0.0233041000
_diffrn_orient_matrix_UB_33      0.0263621000
_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              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.889
_reflns_Friedel_fraction_full    0.952
_reflns_Friedel_fraction_max     0.811
_reflns_number_gt                4630
_reflns_number_total             5439
_reflns_odcompleteness_completeness 99.89
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     25.63
_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 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 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 (Sheldrick, 2015)'
_refine_diff_density_max         0.447
_refine_diff_density_min         -0.278
_refine_diff_density_rms         0.056
_refine_ls_abs_structure_details 
;
 Flack x determined using 1799 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     398
_refine_ls_number_reflns         5439
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0623
_refine_ls_R_factor_gt           0.0528
_refine_ls_restrained_S_all      1.083
_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)+(0.0431P)²+5.7810P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1340
_refine_ls_wR_factor_ref         0.1425
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C006(H006), C008(H008), C00B(H00B), C00C(H00C), C00E(H00E), C00G(H00G),
 C00J(H00J), C00N(H00N), C00O(H00O), C00P(H00P), C00R(H00R), C00S(H00S),
 C00T(H00T), C00U(H00U), C00W(H00W), C00Y(H00Y), C00Z(H00Z), C012(H012),
 C014(H014), C015(H015), C016(H016), C018(H018)
2.b Idealised Me refined as rotating group:
 C017(H01A,H01B,H01C)
;
_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
N001 N 0.5018(6) 0.1678(3) 0.5012(3) 0.0184(6) Uani 1 1 d . . . . .
C002 C 0.5656(5) 0.1375(6) 0.2936(2) 0.0174(12) Uani 1 1 d . . . . .
N003 N 0.5008(6) -0.0406(5) 0.5318(3) 0.0305(13) Uani 1 1 d . . . . .
C004 C 0.3465(4) 0.1081(6) 0.7452(3) 0.0159(11) Uani 1 1 d . . . . .
C005 C 0.5835(5) 0.1023(6) 0.3555(2) 0.0182(12) Uani 1 1 d . . . . .
C006 C 0.3860(5) 0.2247(6) 0.3059(3) 0.0192(12) Uani 1 1 d . . . . .
H006 H 0.320536 0.266430 0.290524 0.023 Uiso 1 1 calc R . . . .
C007 C 0.3633(5) 0.1403(7) 0.8077(2) 0.0206(13) Uani 1 1 d . . . . .
C008 C 0.7713(5) 0.0271(6) 0.3451(2) 0.0197(13) Uani 1 1 d . . . . .
H008 H 0.838916 -0.007255 0.361813 0.024 Uiso 1 1 calc R . . . .
C009 C 0.5010(5) 0.0839(6) 0.5504(3) 0.0249(13) Uani 1 1 d . . . . .
C00A C 0.4661(5) 0.1980(5) 0.2682(3) 0.0174(12) Uani 1 1 d . . . . .
C00B C 0.4005(5) 0.1914(6) 0.3654(3) 0.0220(13) Uani 1 1 d . . . . .
H00B H 0.344791 0.211035 0.389367 0.026 Uiso 1 1 calc R . . . .
C00C C 0.5474(5) 0.2243(7) 0.7973(2) 0.0225(13) Uani 1 1 d . . . . .
H00C H 0.613074 0.263056 0.814312 0.027 Uiso 1 1 calc R . . . .
C00D C 0.7549(5) 0.0587(6) 0.2813(3) 0.0192(13) Uani 1 1 d . . . . .
C00E C 0.2769(5) 0.1185(7) 0.8414(2) 0.0219(13) Uani 1 1 d . . . . .
H00E H 0.285939 0.141181 0.881652 0.026 Uiso 1 1 calc R . . . .
C00F C 0.4951(5) 0.1301(6) 0.3897(2) 0.0172(12) Uani 1 1 d . . . . .
C00G C 0.4653(5) 0.1970(6) 0.8319(3) 0.0222(14) Uani 1 1 d . . . . .
H00G H 0.476368 0.215982 0.872492 0.027 Uiso 1 1 calc R . . . .
N00H N 0.5030(6) -0.0389(5) 0.4703(3) 0.0304(14) Uani 1 1 d . . . . .
C00I C 0.5041(4) 0.1284(6) 0.6114(2) 0.0191(12) Uani 1 1 d . . . . .
C00J C 0.8411(5) 0.0375(6) 0.2459(3) 0.0201(12) Uani 1 1 d . . . . .
H00J H 0.909336 0.004992 0.262651 0.024 Uiso 1 1 calc R . . . .
C00K C 0.5336(5) 0.1936(6) 0.7339(2) 0.0172(12) Uani 1 1 d . . . . .
C00L C 0.2435(4) 0.0543(6) 0.7192(3) 0.0191(13) Uani 1 1 d . . . . .
C00M C 0.5011(8) 0.3109(3) 0.5005(4) 0.0261(7) Uani 1 1 d . . . . .
C00N C 0.6886(6) 0.0478(6) 0.3795(3) 0.0237(14) Uani 1 1 d . . . . .
H00N H 0.699851 0.026192 0.419806 0.028 Uiso 1 1 calc R . . . .
C00O C 0.1764(5) 0.0636(6) 0.8171(3) 0.0232(14) Uani 1 1 d . . . . .
H00O H 0.120192 0.047211 0.841176 0.028 Uiso 1 1 calc R . . . .
C00P C 0.3149(5) 0.0462(6) 0.6227(3) 0.0183(12) Uani 1 1 d . . . . .
H00P H 0.304465 0.022453 0.582606 0.022 Uiso 1 1 calc R . . . .
C00Q C 0.6378(4) 0.1415(6) 0.1956(3) 0.0164(12) Uani 1 1 d . . . . .
C00R C 0.8234(5) 0.0657(6) 0.1851(3) 0.0245(14) Uani 1 1 d . . . . .
H00R H 0.880750 0.051462 0.161587 0.029 Uiso 1 1 calc R . . . .
C00S C 0.5885(8) 0.3764(8) 0.4813(3) 0.043(2) Uani 1 1 d . . . . .
H00S H 0.647307 0.328924 0.468329 0.051 Uiso 1 1 calc R . . . .
C00T C 0.5324(5) 0.1984(6) 0.1709(3) 0.0186(12) Uani 1 1 d . . . . .
H00T H 0.519988 0.216177 0.130270 0.022 Uiso 1 1 calc R . . . .
C00U C 0.4524(5) 0.2255(6) 0.2062(2) 0.0164(12) Uani 1 1 d . . . . .
H00U H 0.386197 0.263459 0.189420 0.020 Uiso 1 1 calc R . . . .
C00V C 0.4190(4) 0.1036(6) 0.6471(2) 0.0144(11) Uani 1 1 d . . . . .
C00W C 0.1610(5) 0.0336(6) 0.7571(3) 0.0242(14) Uani 1 1 d . . . . .
H00W H 0.093173 -0.001686 0.741258 0.029 Uiso 1 1 calc R . . . .
C00X C 0.5036(5) 0.0852(6) 0.4539(2) 0.0163(11) Uani 1 1 d . . . . .
C00Y C 0.6028(5) 0.1926(6) 0.6370(3) 0.0181(12) Uani 1 1 d . . . . .
H00Y H 0.658291 0.213665 0.613139 0.022 Uiso 1 1 calc R . . . .
C00Z C 0.6167(5) 0.2240(6) 0.6968(2) 0.0179(12) Uani 1 1 d . . . . .
H00Z H 0.681661 0.265661 0.712909 0.022 Uiso 1 1 calc R . . . .
C010 C 0.6527(5) 0.1134(6) 0.2567(2) 0.0171(11) Uani 1 1 d . . . . .
C011 C 0.5897(12) 0.5129(10) 0.4810(4) 0.074(4) Uani 1 1 d . . . . .
C012 C 0.7231(5) 0.1142(7) 0.1590(3) 0.0229(13) Uani 1 1 d . . . . .
H012 H 0.711722 0.128687 0.118032 0.028 Uiso 1 1 calc R . . . .
C013 C 0.4320(4) 0.1347(6) 0.7083(2) 0.0151(11) Uani 1 1 d . . . . .
C014 C 0.2317(5) 0.0264(6) 0.6576(3) 0.0228(14) Uani 1 1 d . . . . .
H014 H 0.164213 -0.006928 0.640109 0.027 Uiso 1 1 calc R . . . .
C015 C 0.5052(17) 0.5858(6) 0.5005(6) 0.105(4) Uani 1 1 d . . . . .
H015 H 0.507894 0.678340 0.499979 0.126 Uiso 1 1 calc R . . . .
C016 C 0.4133(7) 0.3803(9) 0.5217(3) 0.045(2) Uani 1 1 d . . . . .
H016 H 0.354475 0.335520 0.536056 0.053 Uiso 1 1 calc R . . . .
C017 C 0.6606(5) 0.6106(6) 0.4640(2) 0.0467(14) Uani 1 1 d . . . . .
H01A H 0.736141 0.582150 0.473310 0.070 Uiso 1 1 calc GR . . . .
H01B H 0.648773 0.691604 0.484996 0.070 Uiso 1 1 calc GR . . . .
H01C H 0.645909 0.625705 0.421858 0.070 Uiso 1 1 calc GR . . . .
C018 C 0.4175(11) 0.5227(10) 0.5206(4) 0.077(4) Uani 1 1 d . . . . .
H018 H 0.359868 0.572160 0.533645 0.093 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N001 C009 1.394(7) . ?
N001 C00M 1.437(4) . ?
N001 C00X 1.352(7) . ?
C002 C005 1.434(7) . ?
C002 C00A 1.413(8) . ?
C002 C010 1.433(7) . ?
N003 C009 1.319(8) . ?
N003 N00H 1.391(4) . ?
C004 C007 1.438(7) . ?
C004 C00L 1.426(8) . ?
C004 C013 1.424(7) . ?
C005 C00F 1.414(8) . ?
C005 C00N 1.437(9) . ?
C006 H006 0.9300 . ?
C006 C00A 1.383(8) . ?
C006 C00B 1.377(8) . ?
C007 C00E 1.376(8) . ?
C007 C00G 1.416(9) . ?
C008 H008 0.9300 . ?
C008 C00D 1.465(8) . ?
C008 C00N 1.349(9) . ?
C009 C00I 1.444(8) . ?
C00A C00U 1.418(8) . ?
C00B H00B 0.9300 . ?
C00B C00F 1.363(9) . ?
C00C H00C 0.9300 . ?
C00C C00G 1.356(8) . ?
C00C C00K 1.457(8) . ?
C00D C00J 1.398(8) . ?
C00D C010 1.412(8) . ?
C00E H00E 0.9300 . ?
C00E C00O 1.394(9) . ?
C00F C00X 1.510(7) . ?
C00G H00G 0.9300 . ?
N00H C00X 1.301(8) . ?
C00I C00V 1.398(7) . ?
C00I C00Y 1.424(8) . ?
C00J H00J 0.9300 . ?
C00J C00R 1.393(9) . ?
C00K C00Z 1.409(8) . ?
C00K C013 1.429(8) . ?
C00L C00W 1.400(9) . ?
C00L C014 1.410(9) . ?
C00M C00S 1.356(11) . ?
C00M C016 1.398(11) . ?
C00N H00N 0.9300 . ?
C00O H00O 0.9300 . ?
C00O C00W 1.380(9) . ?
C00P H00P 0.9300 . ?
C00P C00V 1.441(8) . ?
C00P C014 1.359(8) . ?
C00Q C00T 1.453(8) . ?
C00Q C010 1.400(7) . ?
C00Q C012 1.419(7) . ?
C00R H00R 0.9300 . ?
C00R C012 1.380(9) . ?
C00S H00S 0.9300 . ?
C00S C011 1.371(12) . ?
C00T H00T 0.9300 . ?
C00T C00U 1.347(8) . ?
C00U H00U 0.9300 . ?
C00V C013 1.408(7) . ?
C00W H00W 0.9300 . ?
C00Y H00Y 0.9300 . ?
C00Y C00Z 1.378(8) . ?
C00Z H00Z 0.9300 . ?
C011 C015 1.37(2) . ?
C011 C017 1.385(10) . ?
C012 H012 0.9300 . ?
C014 H014 0.9300 . ?
C015 H015 0.9300 . ?
C015 C018 1.36(2) . ?
C016 H016 0.9300 . ?
C016 C018 1.432(14) . ?
C017 H01A 0.9600 . ?
C017 H01B 0.9600 . ?
C017 H01C 0.9600 . ?
C018 H018 0.9300 . ?

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 N001 C00M 127.8(6) . . ?
C00X N001 C009 105.0(3) . . ?
C00X N001 C00M 127.2(6) . . ?
C00A C002 C005 122.1(5) . . ?
C00A C002 C010 119.1(5) . . ?
C010 C002 C005 118.7(5) . . ?
C009 N003 N00H 107.8(6) . . ?
C00L C004 C007 120.9(5) . . ?
C013 C004 C007 119.8(5) . . ?
C013 C004 C00L 119.3(5) . . ?
C002 C005 C00N 119.7(5) . . ?
C00F C005 C002 116.1(5) . . ?
C00F C005 C00N 124.1(5) . . ?
C00A C006 H006 119.0 . . ?
C00B C006 H006 119.0 . . ?
C00B C006 C00A 121.9(5) . . ?
C00E C007 C004 118.1(5) . . ?
C00E C007 C00G 122.2(5) . . ?
C00G C007 C004 119.6(5) . . ?
C00D C008 H008 119.9 . . ?
C00N C008 H008 119.9 . . ?
C00N C008 C00D 120.1(6) . . ?
N001 C009 C00I 124.8(6) . . ?
N003 C009 N001 108.7(5) . . ?
N003 C009 C00I 126.5(6) . . ?
C002 C00A C00U 119.1(5) . . ?
C006 C00A C002 117.3(5) . . ?
C006 C00A C00U 123.6(5) . . ?
C006 C00B H00B 119.5 . . ?
C00F C00B C006 121.0(5) . . ?
C00F C00B H00B 119.5 . . ?
C00G C00C H00C 119.7 . . ?
C00G C00C C00K 120.7(6) . . ?
C00K C00C H00C 119.7 . . ?
C00J C00D C008 119.9(6) . . ?
C00J C00D C010 120.8(5) . . ?
C010 C00D C008 119.3(5) . . ?
C007 C00E H00E 119.0 . . ?
C007 C00E C00O 121.9(5) . . ?
C00O C00E H00E 119.0 . . ?
C005 C00F C00X 119.2(5) . . ?
C00B C00F C005 121.5(5) . . ?
C00B C00F C00X 119.2(5) . . ?
C007 C00G H00G 119.3 . . ?
C00C C00G C007 121.5(5) . . ?
C00C C00G H00G 119.3 . . ?
C00X N00H N003 107.2(6) . . ?
C00V C00I C009 123.4(5) . . ?
C00V C00I C00Y 119.0(5) . . ?
C00Y C00I C009 117.5(5) . . ?
C00D C00J H00J 120.4 . . ?
C00R C00J C00D 119.1(6) . . ?
C00R C00J H00J 120.4 . . ?
C00Z C00K C00C 121.6(6) . . ?
C00Z C00K C013 119.3(5) . . ?
C013 C00K C00C 119.1(5) . . ?
C00W C00L C004 117.0(6) . . ?
C00W C00L C014 124.8(5) . . ?
C014 C00L C004 118.2(5) . . ?
C00S C00M N001 119.0(8) . . ?
C00S C00M C016 121.1(4) . . ?
C016 C00M N001 119.9(8) . . ?
C005 C00N H00N 119.2 . . ?
C008 C00N C005 121.6(5) . . ?
C008 C00N H00N 119.2 . . ?
C00E C00O H00O 120.3 . . ?
C00W C00O C00E 119.5(6) . . ?
C00W C00O H00O 120.3 . . ?
C00V C00P H00P 119.7 . . ?
C014 C00P H00P 119.7 . . ?
C014 C00P C00V 120.7(5) . . ?
C010 C00Q C00T 118.1(5) . . ?
C010 C00Q C012 120.7(5) . . ?
C012 C00Q C00T 121.2(5) . . ?
C00J C00R H00R 119.1 . . ?
C012 C00R C00J 121.8(6) . . ?
C012 C00R H00R 119.1 . . ?
C00M C00S H00S 120.2 . . ?
C00M C00S C011 119.7(10) . . ?
C011 C00S H00S 120.2 . . ?
C00Q C00T H00T 119.6 . . ?
C00U C00T C00Q 120.7(5) . . ?
C00U C00T H00T 119.6 . . ?
C00A C00U H00U 119.0 . . ?
C00T C00U C00A 121.9(5) . . ?
C00T C00U H00U 119.0 . . ?
C00I C00V C00P 121.3(5) . . ?
C00I C00V C013 121.0(5) . . ?
C013 C00V C00P 117.6(5) . . ?
C00L C00W H00W 118.7 . . ?
C00O C00W C00L 122.6(6) . . ?
C00O C00W H00W 118.7 . . ?
N001 C00X C00F 124.6(5) . . ?
N00H C00X N001 111.3(5) . . ?
N00H C00X C00F 123.8(5) . . ?
C00I C00Y H00Y 119.7 . . ?
C00Z C00Y C00I 120.6(5) . . ?
C00Z C00Y H00Y 119.7 . . ?
C00K C00Z H00Z 119.6 . . ?
C00Y C00Z C00K 120.8(5) . . ?
C00Y C00Z H00Z 119.6 . . ?
C00D C010 C002 120.5(5) . . ?
C00Q C010 C002 120.9(5) . . ?
C00Q C010 C00D 118.6(5) . . ?
C00S C011 C017 135.8(13) . . ?
C015 C011 C00S 121.6(10) . . ?
C015 C011 C017 102.6(10) . . ?
C00Q C012 H012 120.6 . . ?
C00R C012 C00Q 118.8(6) . . ?
C00R C012 H012 120.6 . . ?
C004 C013 C00K 119.4(5) . . ?
C00V C013 C004 121.4(5) . . ?
C00V C013 C00K 119.1(5) . . ?
C00L C014 H014 118.7 . . ?
C00P C014 C00L 122.7(5) . . ?
C00P C014 H014 118.7 . . ?
C011 C015 H015 120.1 . . ?
C018 C015 C011 119.8(5) . . ?
C018 C015 H015 120.1 . . ?
C00M C016 H016 121.2 . . ?
C00M C016 C018 117.5(9) . . ?
C018 C016 H016 121.2 . . ?
C011 C017 H01A 109.5 . . ?
C011 C017 H01B 109.5 . . ?
C011 C017 H01C 109.5 . . ?
H01A C017 H01B 109.5 . . ?
H01A C017 H01C 109.5 . . ?
H01B C017 H01C 109.5 . . ?
C015 C018 C016 120.2(10) . . ?
C015 C018 H018 119.9 . . ?
C016 C018 H018 119.9 . . ?

# end Validation Reply Form
_olex2_date_sample_data_collection 2018-05-23
_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 1.436
_oxdiff_exptl_absorpt_empirical_full_min 0.750
# start Validation Reply Form
_vrf_PLAT213_mmg59r              
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PROBLEM: Atom C015            has ADP max/min Ratio .....        5.9 prolat
RESPONSE: Phenyl ring consisting of C015 atom is involved in pi-stacking. 
Additionally, the ring is asymmetric with only one methyl group.
Both factors culminate for the elongated electron density of the C015 atom.
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