# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# 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_180717_dpp_tc
_database_code_depnum_ccdc_archive 'CCDC 1978363'
loop_
_audit_author_name
_audit_author_address
Pengbo
;South China University of Technology
China
;
_audit_update_record             
;
2020-01-17 deposited with the CCDC.	2020-04-07 downloaded from the CCDC.
;
_audit_creation_date             2018-07-18
_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         '2(C H2 Cl2), C46 H34 N2'
_chemical_formula_sum            'C48 H38 Cl4 N2'
_chemical_formula_weight         784.60
_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'
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'

_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                   12.4365(11)
_cell_length_b                   12.8636(12)
_cell_length_c                   13.1897(13)
_cell_angle_alpha                87.409(8)
_cell_angle_beta                 72.931(9)
_cell_angle_gamma                83.649(8)
_cell_volume                     2004.6(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2609
_cell_measurement_temperature    149.9
_cell_measurement_theta_max      29.2621
_cell_measurement_theta_min      1.9854
_shelx_estimated_absorpt_T_max   0.890
_shelx_estimated_absorpt_T_min   0.857
_exptl_absorpt_coefficient_mu    0.332
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82157
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
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    1.300
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             816
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.36
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0430
_diffrn_reflns_av_unetI/netI     0.0702
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            13303
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.349
_diffrn_reflns_theta_min         1.989
_diffrn_ambient_temperature      149.9
_diffrn_detector_area_resol_mean 10.3592
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -36.00   64.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      -11.4683   38.0000  -30.0000 100

#__ type_ start__ end____ width___ exp.time_
  2 omega  -74.00   15.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      -11.4683  -38.0000  150.0000 89

#__ type_ start__ end____ width___ exp.time_
  3 omega  -22.00   75.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       11.7808   77.0000   90.0000 97
;
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0307668000
_diffrn_orient_matrix_UB_12      -0.0432643000
_diffrn_orient_matrix_UB_13      0.0175677000
_diffrn_orient_matrix_UB_21      -0.0417599000
_diffrn_orient_matrix_UB_22      -0.0325342000
_diffrn_orient_matrix_UB_23      -0.0020796000
_diffrn_orient_matrix_UB_31      0.0301059000
_diffrn_orient_matrix_UB_32      -0.0121806000
_diffrn_orient_matrix_UB_33      -0.0534062000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4648
_reflns_number_total             7334
_reflns_odcompleteness_completeness 99.68
_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, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_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         1.102
_refine_diff_density_min         -0.939
_refine_diff_density_rms         0.088
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     489
_refine_ls_number_reflns         7334
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1417
_refine_ls_R_factor_gt           0.1005
_refine_ls_restrained_S_all      1.030
_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)+(0.1757P)²+2.8096P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2840
_refine_ls_wR_factor_ref         0.3297
_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:
 C47(H47A,H47B), C48(H48A,H48B)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C10(H10), C11(H11), C12(H12), C13(H13),
 C17(H17), C18(H18), C20(H20), C21(H21), C23(H23), C26(H26), C29(H29), C30(H30),
  C31(H31), C32(H32), C33(H33), C35(H35), C36(H36), C38(H38), C39(H39),
 C42(H42), C43(H43), C44(H44), C45(H45), C46(H46)
2.c Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C)
;
_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
Cl1 Cl 0.1894(2) 0.8898(2) -0.1134(2) 0.1380(11) Uani 1 1 d . . . . .
Cl2 Cl 0.3904(2) 0.98818(19) -0.1526(3) 0.1334(10) Uani 1 1 d . . . . .
C47 C 0.2664(10) 0.9652(10) -0.0639(9) 0.141(4) Uani 1 1 d . . . . .
H47A H 0.221174 1.032881 -0.041170 0.170 Uiso 1 1 calc R . . . .
H47B H 0.281502 0.929833 -0.000546 0.170 Uiso 1 1 calc R . . . .
Cl3 Cl 0.3583(4) 0.9788(3) 0.4713(3) 0.1888(17) Uani 1 1 d . . . . .
Cl4 Cl 0.2590(4) 0.8059(2) 0.5893(4) 0.1962(19) Uani 1 1 d . . . . .
C48 C 0.3532(13) 0.9000(9) 0.5758(11) 0.166(5) Uani 1 1 d . . . . .
H48A H 0.330372 0.942485 0.640808 0.200 Uiso 1 1 calc R . . . .
H48B H 0.429692 0.864353 0.568901 0.200 Uiso 1 1 calc R . . . .
N1 N 0.5909(3) 0.7462(3) -0.0280(3) 0.0332(8) Uani 1 1 d . . . . .
N2 N -0.2334(4) 0.4441(4) 1.0407(3) 0.0574(12) Uani 1 1 d . . . . .
C1 C 0.4679(4) 0.6898(4) -0.1249(3) 0.0417(10) Uani 1 1 d . . . . .
H1 H 0.416161 0.670393 -0.059982 0.050 Uiso 1 1 calc R . . . .
C2 C 0.4459(4) 0.6746(4) -0.2207(4) 0.0473(11) Uani 1 1 d . . . . .
H2 H 0.378066 0.647172 -0.220809 0.057 Uiso 1 1 calc R . . . .
C3 C 0.5220(5) 0.6991(4) -0.3142(4) 0.0565(14) Uani 1 1 d . . . . .
H3 H 0.509476 0.684816 -0.379672 0.068 Uiso 1 1 calc R . . . .
C4 C 0.6177(5) 0.7451(4) -0.3137(4) 0.0526(13) Uani 1 1 d . . . . .
H4 H 0.668466 0.764061 -0.379350 0.063 Uiso 1 1 calc R . . . .
C5 C 0.6416(4) 0.7641(3) -0.2201(3) 0.0403(10) Uani 1 1 d . . . . .
C6 C 0.5654(4) 0.7333(3) -0.1241(3) 0.0369(10) Uani 1 1 d . . . . .
C7 C 0.7036(4) 0.7520(3) -0.0297(3) 0.0362(10) Uani 1 1 d . . . . .
C8 C 0.7816(4) 0.7845(3) -0.1239(4) 0.0427(11) Uani 1 1 d . . . . .
C9 C 0.7357(4) 0.8272(3) -0.2148(4) 0.0456(12) Uani 1 1 d . . . . .
C10 C 0.7393(4) 0.7267(4) 0.0602(4) 0.0431(11) Uani 1 1 d . . . . .
H10 H 0.686728 0.706026 0.124047 0.052 Uiso 1 1 calc R . . . .
C11 C 0.8512(4) 0.7315(4) 0.0567(4) 0.0549(13) Uani 1 1 d . . . . .
H11 H 0.874514 0.716926 0.118728 0.066 Uiso 1 1 calc R . . . .
C12 C 0.9285(4) 0.7574(4) -0.0370(5) 0.0602(14) Uani 1 1 d . . . . .
H12 H 1.006063 0.756364 -0.040726 0.072 Uiso 1 1 calc R . . . .
C13 C 0.8938(4) 0.7843(4) -0.1240(4) 0.0521(13) Uani 1 1 d . . . . .
H13 H 0.948038 0.803787 -0.187358 0.062 Uiso 1 1 calc R . . . .
C14 C 0.6850(5) 0.9414(4) -0.1875(4) 0.0551(13) Uani 1 1 d . . . . .
H14A H 0.647083 0.968986 -0.240031 0.083 Uiso 1 1 calc GR . . . .
H14B H 0.745682 0.984351 -0.188450 0.083 Uiso 1 1 calc GR . . . .
H14C H 0.630185 0.943282 -0.116814 0.083 Uiso 1 1 calc GR . . . .
C15 C 0.8291(5) 0.8302(4) -0.3214(4) 0.0611(15) Uani 1 1 d . . . . .
H15A H 0.864274 0.759002 -0.340520 0.092 Uiso 1 1 calc GR . . . .
H15B H 0.886473 0.873762 -0.314792 0.092 Uiso 1 1 calc GR . . . .
H15C H 0.795996 0.859617 -0.376601 0.092 Uiso 1 1 calc GR . . . .
C16 C 0.5110(3) 0.7178(3) 0.0700(3) 0.0336(9) Uani 1 1 d . . . . .
C17 C 0.4994(3) 0.6137(3) 0.0996(3) 0.0314(9) Uani 1 1 d . . . . .
H17 H 0.546630 0.559685 0.056251 0.038 Uiso 1 1 calc R . . . .
C18 C 0.4194(3) 0.5889(3) 0.1919(3) 0.0304(9) Uani 1 1 d . . . . .
H18 H 0.411181 0.517451 0.210813 0.036 Uiso 1 1 calc R . . . .
C19 C 0.3505(3) 0.6659(3) 0.2581(3) 0.0311(9) Uani 1 1 d . . . . .
C20 C 0.3649(3) 0.7707(3) 0.2292(3) 0.0341(9) Uani 1 1 d . . . . .
H20 H 0.320344 0.824874 0.274067 0.041 Uiso 1 1 calc R . . . .
C21 C 0.4440(3) 0.7956(3) 0.1353(3) 0.0351(9) Uani 1 1 d . . . . .
H21 H 0.452262 0.866891 0.115706 0.042 Uiso 1 1 calc R . . . .
C22 C 0.2659(3) 0.6368(3) 0.3594(3) 0.0305(9) Uani 1 1 d . . . . .
C23 C 0.2984(3) 0.5526(3) 0.4194(3) 0.0319(9) Uani 1 1 d . . . . .
H23 H 0.371775 0.516656 0.392731 0.038 Uiso 1 1 calc R . . . .
C24 C 0.2290(3) 0.5192(3) 0.5154(3) 0.0308(9) Uani 1 1 d . . . . .
C25 C 0.1224(3) 0.5740(3) 0.5571(3) 0.0324(9) Uani 1 1 d . . . . .
C26 C 0.0886(3) 0.6567(3) 0.4970(3) 0.0341(9) Uani 1 1 d . . . . .
H26 H 0.015471 0.692917 0.524179 0.041 Uiso 1 1 calc R . . . .
C27 C 0.1569(3) 0.6883(3) 0.3992(3) 0.0314(9) Uani 1 1 d . . . . .
C28 C 0.2684(3) 0.4218(3) 0.5666(3) 0.0340(9) Uani 1 1 d . . . . .
C29 C 0.3730(4) 0.4122(4) 0.5874(3) 0.0397(10) Uani 1 1 d . . . . .
H29 H 0.417284 0.469704 0.573494 0.048 Uiso 1 1 calc R . . . .
C30 C 0.4125(4) 0.3198(4) 0.6279(4) 0.0548(13) Uani 1 1 d . . . . .
H30 H 0.484637 0.313665 0.639877 0.066 Uiso 1 1 calc R . . . .
C31 C 0.3486(5) 0.2366(4) 0.6510(4) 0.0540(13) Uani 1 1 d . . . . .
H31 H 0.375658 0.173379 0.679427 0.065 Uiso 1 1 calc R . . . .
C32 C 0.2431(4) 0.2465(4) 0.6320(4) 0.0497(12) Uani 1 1 d . . . . .
H32 H 0.198260 0.189439 0.647852 0.060 Uiso 1 1 calc R . . . .
C33 C 0.2033(4) 0.3381(3) 0.5905(3) 0.0378(10) Uani 1 1 d . . . . .
H33 H 0.131322 0.343802 0.578301 0.045 Uiso 1 1 calc R . . . .
C34 C 0.0442(3) 0.5495(3) 0.6627(3) 0.0321(9) Uani 1 1 d . . . . .
C35 C 0.0837(4) 0.5309(4) 0.7522(3) 0.0381(10) Uani 1 1 d . . . . .
H35 H 0.161223 0.535428 0.745510 0.046 Uiso 1 1 calc R . . . .
C36 C 0.0121(4) 0.5063(4) 0.8486(3) 0.0378(10) Uani 1 1 d . . . . .
H36 H 0.040395 0.492681 0.907984 0.045 Uiso 1 1 calc R . . . .
C37 C -0.1019(3) 0.5011(3) 0.8600(3) 0.0343(9) Uani 1 1 d . . . . .
C38 C -0.1443(4) 0.5241(3) 0.7738(3) 0.0353(9) Uani 1 1 d . . . . .
H38 H -0.222932 0.524847 0.782342 0.042 Uiso 1 1 calc R . . . .
C39 C -0.0710(3) 0.5459(3) 0.6760(3) 0.0335(9) Uani 1 1 d . . . . .
H39 H -0.099389 0.558529 0.616631 0.040 Uiso 1 1 calc R . . . .
C40 C -0.1761(4) 0.4712(4) 0.9608(3) 0.0416(10) Uani 1 1 d . . . . .
C41 C 0.1053(3) 0.7745(3) 0.3419(3) 0.0341(9) Uani 1 1 d . . . . .
C42 C 0.0469(4) 0.8629(4) 0.3966(4) 0.0472(11) Uani 1 1 d . . . . .
H42 H 0.043415 0.869971 0.468957 0.057 Uiso 1 1 calc R . . . .
C43 C -0.0064(4) 0.9413(4) 0.3472(5) 0.0594(14) Uani 1 1 d . . . . .
H43 H -0.046712 1.001120 0.385724 0.071 Uiso 1 1 calc R . . . .
C44 C -0.0005(5) 0.9320(4) 0.2415(6) 0.0655(17) Uani 1 1 d . . . . .
H44 H -0.036142 0.985772 0.207141 0.079 Uiso 1 1 calc R . . . .
C45 C 0.0566(5) 0.8450(4) 0.1866(4) 0.0559(14) Uani 1 1 d . . . . .
H45 H 0.060320 0.838686 0.114117 0.067 Uiso 1 1 calc R . . . .
C46 C 0.1095(4) 0.7655(4) 0.2362(4) 0.0416(10) Uani 1 1 d . . . . .
H46 H 0.148483 0.705228 0.197629 0.050 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
Cl1 C47 1.707(10) . ?
Cl2 C47 1.687(10) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
Cl3 C48 1.664(12) . ?
Cl4 C48 1.744(12) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
N1 C6 1.415(5) . ?
N1 C7 1.405(5) . ?
N1 C16 1.441(5) . ?
N2 C40 1.148(6) . ?
C1 H1 0.9500 . ?
C1 C2 1.395(6) . ?
C1 C6 1.394(6) . ?
C2 H2 0.9500 . ?
C2 C3 1.365(7) . ?
C3 H3 0.9500 . ?
C3 C4 1.388(8) . ?
C4 H4 0.9500 . ?
C4 C5 1.390(7) . ?
C5 C6 1.411(6) . ?
C5 C9 1.515(7) . ?
C7 C8 1.413(6) . ?
C7 C10 1.397(6) . ?
C8 C9 1.529(7) . ?
C8 C13 1.395(7) . ?
C9 C14 1.548(6) . ?
C9 C15 1.540(6) . ?
C10 H10 0.9500 . ?
C10 C11 1.386(7) . ?
C11 H11 0.9500 . ?
C11 C12 1.378(8) . ?
C12 H12 0.9500 . ?
C12 C13 1.359(8) . ?
C13 H13 0.9500 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.388(6) . ?
C16 C21 1.382(6) . ?
C17 H17 0.9500 . ?
C17 C18 1.379(5) . ?
C18 H18 0.9500 . ?
C18 C19 1.389(6) . ?
C19 C20 1.400(6) . ?
C19 C22 1.500(5) . ?
C20 H20 0.9500 . ?
C20 C21 1.386(6) . ?
C21 H21 0.9500 . ?
C22 C23 1.405(6) . ?
C22 C27 1.402(6) . ?
C23 H23 0.9500 . ?
C23 C24 1.387(5) . ?
C24 C25 1.399(6) . ?
C24 C28 1.499(6) . ?
C25 C26 1.398(6) . ?
C25 C34 1.490(5) . ?
C26 H26 0.9500 . ?
C26 C27 1.392(5) . ?
C27 C41 1.505(6) . ?
C28 C29 1.397(6) . ?
C28 C33 1.388(6) . ?
C29 H29 0.9500 . ?
C29 C30 1.382(7) . ?
C30 H30 0.9500 . ?
C30 C31 1.373(8) . ?
C31 H31 0.9500 . ?
C31 C32 1.397(7) . ?
C32 H32 0.9500 . ?
C32 C33 1.379(7) . ?
C33 H33 0.9500 . ?
C34 C35 1.407(6) . ?
C34 C39 1.397(6) . ?
C35 H35 0.9500 . ?
C35 C36 1.368(6) . ?
C36 H36 0.9500 . ?
C36 C37 1.391(6) . ?
C37 C38 1.394(6) . ?
C37 C40 1.442(6) . ?
C38 H38 0.9500 . ?
C38 C39 1.381(6) . ?
C39 H39 0.9500 . ?
C41 C42 1.388(6) . ?
C41 C46 1.389(6) . ?
C42 H42 0.9500 . ?
C42 C43 1.388(7) . ?
C43 H43 0.9500 . ?
C43 C44 1.384(9) . ?
C44 H44 0.9500 . ?
C44 C45 1.370(8) . ?
C45 H45 0.9500 . ?
C45 C46 1.396(7) . ?
C46 H46 0.9500 . ?

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
Cl1 C47 H47A 109.0 . . ?
Cl1 C47 H47B 109.0 . . ?
Cl2 C47 Cl1 112.9(6) . . ?
Cl2 C47 H47A 109.0 . . ?
Cl2 C47 H47B 109.0 . . ?
H47A C47 H47B 107.8 . . ?
Cl3 C48 Cl4 112.9(6) . . ?
Cl3 C48 H48A 109.0 . . ?
Cl3 C48 H48B 109.0 . . ?
Cl4 C48 H48A 109.0 . . ?
Cl4 C48 H48B 109.0 . . ?
H48A C48 H48B 107.8 . . ?
C6 N1 C16 118.4(3) . . ?
C7 N1 C6 119.5(3) . . ?
C7 N1 C16 118.7(3) . . ?
C2 C1 H1 119.8 . . ?
C6 C1 H1 119.8 . . ?
C6 C1 C2 120.3(4) . . ?
C1 C2 H2 120.1 . . ?
C3 C2 C1 119.9(5) . . ?
C3 C2 H2 120.1 . . ?
C2 C3 H3 120.0 . . ?
C2 C3 C4 119.9(5) . . ?
C4 C3 H3 120.0 . . ?
C3 C4 H4 119.0 . . ?
C3 C4 C5 122.1(4) . . ?
C5 C4 H4 119.0 . . ?
C4 C5 C6 117.5(4) . . ?
C4 C5 C9 123.6(4) . . ?
C6 C5 C9 118.4(4) . . ?
C1 C6 N1 121.1(4) . . ?
C1 C6 C5 120.2(4) . . ?
C5 C6 N1 118.7(4) . . ?
N1 C7 C8 119.2(4) . . ?
C10 C7 N1 121.1(4) . . ?
C10 C7 C8 119.7(4) . . ?
C7 C8 C9 117.9(4) . . ?
C13 C8 C7 117.5(5) . . ?
C13 C8 C9 124.3(4) . . ?
C5 C9 C8 108.9(3) . . ?
C5 C9 C14 108.4(4) . . ?
C5 C9 C15 112.5(4) . . ?
C8 C9 C14 107.1(4) . . ?
C8 C9 C15 112.5(4) . . ?
C15 C9 C14 107.2(4) . . ?
C7 C10 H10 119.8 . . ?
C11 C10 C7 120.3(4) . . ?
C11 C10 H10 119.8 . . ?
C10 C11 H11 120.1 . . ?
C12 C11 C10 119.9(5) . . ?
C12 C11 H11 120.1 . . ?
C11 C12 H12 120.0 . . ?
C13 C12 C11 120.0(5) . . ?
C13 C12 H12 120.0 . . ?
C8 C13 H13 118.8 . . ?
C12 C13 C8 122.5(5) . . ?
C12 C13 H13 118.8 . . ?
C9 C14 H14A 109.5 . . ?
C9 C14 H14B 109.5 . . ?
C9 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C9 C15 H15A 109.5 . . ?
C9 C15 H15B 109.5 . . ?
C9 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 N1 121.2(4) . . ?
C21 C16 N1 119.3(4) . . ?
C21 C16 C17 119.4(4) . . ?
C16 C17 H17 120.1 . . ?
C18 C17 C16 119.9(4) . . ?
C18 C17 H17 120.1 . . ?
C17 C18 H18 119.2 . . ?
C17 C18 C19 121.5(4) . . ?
C19 C18 H18 119.2 . . ?
C18 C19 C20 118.2(4) . . ?
C18 C19 C22 120.4(4) . . ?
C20 C19 C22 121.3(4) . . ?
C19 C20 H20 119.9 . . ?
C21 C20 C19 120.2(4) . . ?
C21 C20 H20 119.9 . . ?
C16 C21 C20 120.7(4) . . ?
C16 C21 H21 119.7 . . ?
C20 C21 H21 119.7 . . ?
C23 C22 C19 117.8(3) . . ?
C27 C22 C19 124.6(4) . . ?
C27 C22 C23 117.6(3) . . ?
C22 C23 H23 118.3 . . ?
C24 C23 C22 123.4(4) . . ?
C24 C23 H23 118.3 . . ?
C23 C24 C25 118.7(4) . . ?
C23 C24 C28 118.5(3) . . ?
C25 C24 C28 122.7(3) . . ?
C24 C25 C34 123.2(4) . . ?
C26 C25 C24 118.2(4) . . ?
C26 C25 C34 118.6(4) . . ?
C25 C26 H26 118.4 . . ?
C27 C26 C25 123.1(4) . . ?
C27 C26 H26 118.4 . . ?
C22 C27 C41 124.7(3) . . ?
C26 C27 C22 118.9(4) . . ?
C26 C27 C41 116.4(4) . . ?
C29 C28 C24 120.7(4) . . ?
C33 C28 C24 120.4(4) . . ?
C33 C28 C29 118.9(4) . . ?
C28 C29 H29 119.7 . . ?
C30 C29 C28 120.5(4) . . ?
C30 C29 H29 119.7 . . ?
C29 C30 H30 119.7 . . ?
C31 C30 C29 120.7(5) . . ?
C31 C30 H30 119.7 . . ?
C30 C31 H31 120.5 . . ?
C30 C31 C32 119.0(5) . . ?
C32 C31 H31 120.5 . . ?
C31 C32 H32 119.6 . . ?
C33 C32 C31 120.8(5) . . ?
C33 C32 H32 119.6 . . ?
C28 C33 H33 120.0 . . ?
C32 C33 C28 120.1(4) . . ?
C32 C33 H33 120.0 . . ?
C35 C34 C25 121.1(4) . . ?
C39 C34 C25 120.8(3) . . ?
C39 C34 C35 118.1(4) . . ?
C34 C35 H35 119.5 . . ?
C36 C35 C34 120.9(4) . . ?
C36 C35 H35 119.5 . . ?
C35 C36 H36 119.9 . . ?
C35 C36 C37 120.2(4) . . ?
C37 C36 H36 119.9 . . ?
C36 C37 C38 120.0(4) . . ?
C36 C37 C40 119.9(4) . . ?
C38 C37 C40 120.1(4) . . ?
C37 C38 H38 120.3 . . ?
C39 C38 C37 119.4(4) . . ?
C39 C38 H38 120.3 . . ?
C34 C39 H39 119.4 . . ?
C38 C39 C34 121.2(4) . . ?
C38 C39 H39 119.4 . . ?
N2 C40 C37 177.7(5) . . ?
C42 C41 C27 119.7(4) . . ?
C42 C41 C46 118.8(4) . . ?
C46 C41 C27 121.5(4) . . ?
C41 C42 H42 119.5 . . ?
C41 C42 C43 120.9(5) . . ?
C43 C42 H42 119.5 . . ?
C42 C43 H43 120.1 . . ?
C44 C43 C42 119.8(5) . . ?
C44 C43 H43 120.1 . . ?
C43 C44 H44 120.0 . . ?
C45 C44 C43 119.9(5) . . ?
C45 C44 H44 120.0 . . ?
C44 C45 H45 119.7 . . ?
C44 C45 C46 120.6(5) . . ?
C46 C45 H45 119.7 . . ?
C41 C46 C45 120.1(5) . . ?
C41 C46 H46 120.0 . . ?
C45 C46 H46 120.0 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_180629_ddqc
_database_code_depnum_ccdc_archive 'CCDC 1978364'
loop_
_audit_author_name
_audit_author_address
Pengbo
;South China University of Technology
China
;
_audit_update_record             
;
2020-01-17 deposited with the CCDC.	2020-04-07 downloaded from the CCDC.
;
_audit_creation_date             2018-06-29
_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         'C49 H34 N2'
_chemical_formula_sum            'C49 H34 N2'
_chemical_formula_weight         650.78
_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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.7273(6)
_cell_length_b                   10.0444(6)
_cell_length_c                   19.1601(10)
_cell_angle_alpha                79.693(5)
_cell_angle_beta                 75.417(5)
_cell_angle_gamma                85.911(5)
_cell_volume                     1781.81(18)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2567
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      29.2600
_cell_measurement_theta_min      3.1587
_shelx_estimated_absorpt_T_max   0.979
_shelx_estimated_absorpt_T_min   0.968
_exptl_absorpt_coefficient_mu    0.070
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.87931
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
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    1.213
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             684
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.3
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0326
_diffrn_reflns_av_unetI/netI     0.0508
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            11972
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.349
_diffrn_reflns_theta_min         3.165
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean 10.3592
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -33.00   57.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      -11.4683   38.0000 -180.0000 90

#__ type_ start__ end____ width___ exp.time_
  2 omega  -85.00   17.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      -11.4683  -77.0000   30.0000 102

#__ type_ start__ end____ width___ exp.time_
  3 omega  -17.00   86.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -       11.7808   77.0000  -90.0000 103
;
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0329486000
_diffrn_orient_matrix_UB_12      -0.0336643000
_diffrn_orient_matrix_UB_13      0.0355012000
_diffrn_orient_matrix_UB_21      -0.0578792000
_diffrn_orient_matrix_UB_22      -0.0157242000
_diffrn_orient_matrix_UB_23      -0.0131096000
_diffrn_orient_matrix_UB_31      0.0352942000
_diffrn_orient_matrix_UB_32      -0.0614411000
_diffrn_orient_matrix_UB_33      -0.0085362000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4164
_reflns_number_total             6500
_reflns_odcompleteness_completeness 99.57
_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, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_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    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.154
_refine_diff_density_min         -0.170
_refine_diff_density_rms         0.034
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     460
_refine_ls_number_reflns         6500
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0853
_refine_ls_R_factor_gt           0.0479
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0499P)²+0.0903P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1039
_refine_ls_wR_factor_ref         0.1282
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11),
 C12(H12), C14(H14), C15(H15), C17(H17), C18(H18), C20(H20), C21(H21), C23(H23),
  C24(H24), C26(H26), C29(H29), C32(H32), C33(H33), C34(H34), C35(H35),
 C36(H36), C38(H38), C39(H39), C41(H41), C42(H42), C45(H45), C46(H46), C47(H47),
  C48(H48), C49(H49)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.67460(15) 0.33204(15) 0.44664(8) 0.0497(4) Uani 1 1 d . . . . .
N2 N -0.1514(2) -0.0859(2) 1.50902(11) 0.0855(6) Uani 1 1 d . . . . .
C1 C 0.60718(18) 0.30787(17) 0.39332(10) 0.0420(4) Uani 1 1 d . . . . .
C2 C 0.46935(19) 0.26073(18) 0.41092(11) 0.0495(5) Uani 1 1 d . . . . .
H2 H 0.418621 0.244294 0.459579 0.059 Uiso 1 1 calc R . . . .
C3 C 0.4074(2) 0.2382(2) 0.35698(12) 0.0594(5) Uani 1 1 d . . . . .
H3 H 0.315585 0.205969 0.369740 0.071 Uiso 1 1 calc R . . . .
C4 C 0.4796(2) 0.2628(2) 0.28443(12) 0.0683(6) Uani 1 1 d . . . . .
H4 H 0.437571 0.246925 0.248242 0.082 Uiso 1 1 calc R . . . .
C5 C 0.6147(2) 0.3113(2) 0.26647(11) 0.0643(6) Uani 1 1 d . . . . .
H5 H 0.663741 0.329711 0.217575 0.077 Uiso 1 1 calc R . . . .
C6 C 0.67832(19) 0.33279(19) 0.31952(10) 0.0507(5) Uani 1 1 d . . . . .
H6 H 0.770374 0.364513 0.306122 0.061 Uiso 1 1 calc R . . . .
C7 C 0.79689(18) 0.41616(19) 0.42508(10) 0.0458(5) Uani 1 1 d . . . . .
C8 C 0.9259(2) 0.3610(2) 0.43495(11) 0.0568(5) Uani 1 1 d . . . . .
H8 H 0.934247 0.269473 0.453464 0.068 Uiso 1 1 calc R . . . .
C9 C 1.0427(2) 0.4420(3) 0.41727(12) 0.0685(6) Uani 1 1 d . . . . .
H9 H 1.129348 0.405207 0.424752 0.082 Uiso 1 1 calc R . . . .
C10 C 1.0315(2) 0.5765(3) 0.38873(12) 0.0700(6) Uani 1 1 d . . . . .
H10 H 1.110405 0.630798 0.376757 0.084 Uiso 1 1 calc R . . . .
C11 C 0.9039(2) 0.6307(2) 0.37791(12) 0.0660(6) Uani 1 1 d . . . . .
H11 H 0.896495 0.721665 0.358007 0.079 Uiso 1 1 calc R . . . .
C12 C 0.7864(2) 0.5511(2) 0.39639(11) 0.0562(5) Uani 1 1 d . . . . .
H12 H 0.699698 0.588694 0.389453 0.067 Uiso 1 1 calc R . . . .
C13 C 0.61715(18) 0.29664(18) 0.52323(10) 0.0429(4) Uani 1 1 d . . . . .
C14 C 0.61503(18) 0.39053(18) 0.56862(10) 0.0450(4) Uani 1 1 d . . . . .
H14 H 0.651075 0.475949 0.548368 0.054 Uiso 1 1 calc R . . . .
C15 C 0.56045(18) 0.35947(18) 0.64320(10) 0.0457(4) Uani 1 1 d . . . . .
H15 H 0.561674 0.424184 0.672190 0.055 Uiso 1 1 calc R . . . .
C16 C 0.50354(18) 0.23364(18) 0.67621(9) 0.0425(4) Uani 1 1 d . . . . .
C17 C 0.5095(2) 0.13879(19) 0.63039(10) 0.0499(5) Uani 1 1 d . . . . .
H17 H 0.474468 0.052998 0.650679 0.060 Uiso 1 1 calc R . . . .
C18 C 0.5658(2) 0.16859(19) 0.55576(10) 0.0516(5) Uani 1 1 d . . . . .
H18 H 0.569477 0.102453 0.526967 0.062 Uiso 1 1 calc R . . . .
C19 C 0.43736(18) 0.20349(18) 0.75588(10) 0.0440(4) Uani 1 1 d . . . . .
C20 C 0.4845(2) 0.26038(19) 0.80640(10) 0.0512(5) Uani 1 1 d . . . . .
H20 H 0.560100 0.318935 0.790022 0.061 Uiso 1 1 calc R . . . .
C21 C 0.4216(2) 0.23194(19) 0.88035(10) 0.0529(5) Uani 1 1 d . . . . .
H21 H 0.455157 0.272397 0.912631 0.063 Uiso 1 1 calc R . . . .
C22 C 0.3096(2) 0.14444(18) 0.90744(10) 0.0480(5) Uani 1 1 d . . . . .
C23 C 0.2605(2) 0.0886(2) 0.85762(11) 0.0585(5) Uani 1 1 d . . . . .
H23 H 0.184460 0.030598 0.874134 0.070 Uiso 1 1 calc R . . . .
C24 C 0.3231(2) 0.1180(2) 0.78348(11) 0.0580(5) Uani 1 1 d . . . . .
H24 H 0.287663 0.079419 0.751187 0.070 Uiso 1 1 calc R . . . .
C25 C 0.2466(2) 0.11332(19) 0.98801(10) 0.0487(5) Uani 1 1 d . . . . .
C26 C 0.1870(2) 0.21882(19) 1.02453(10) 0.0526(5) Uani 1 1 d . . . . .
H26 H 0.183535 0.304650 0.996988 0.063 Uiso 1 1 calc R . . . .
C27 C 0.13216(19) 0.20426(19) 1.09974(10) 0.0480(5) Uani 1 1 d . . . . .
C28 C 0.13896(19) 0.07485(19) 1.14120(10) 0.0471(5) Uani 1 1 d . . . . .
C29 C 0.19655(19) -0.03199(19) 1.10481(10) 0.0519(5) Uani 1 1 d . . . . .
H29 H 0.199332 -0.117878 1.132383 0.062 Uiso 1 1 calc R . . . .
C30 C 0.25040(19) -0.01720(18) 1.02913(10) 0.0474(5) Uani 1 1 d . . . . .
C31 C 0.0753(2) 0.32671(19) 1.13309(10) 0.0518(5) Uani 1 1 d . . . . .
C32 C -0.0308(2) 0.4072(2) 1.10960(12) 0.0729(7) Uani 1 1 d . . . . .
H32 H -0.068466 0.383724 1.073535 0.087 Uiso 1 1 calc R . . . .
C33 C -0.0818(3) 0.5221(3) 1.13907(16) 0.0929(9) Uani 1 1 d . . . . .
H33 H -0.154749 0.574261 1.123532 0.111 Uiso 1 1 calc R . . . .
C34 C -0.0256(4) 0.5595(3) 1.19079(16) 0.0969(9) Uani 1 1 d . . . . .
H34 H -0.058934 0.637801 1.209902 0.116 Uiso 1 1 calc R . . . .
C35 C 0.0792(3) 0.4818(3) 1.21429(14) 0.0890(8) Uani 1 1 d . . . . .
H35 H 0.117662 0.507163 1.249604 0.107 Uiso 1 1 calc R . . . .
C36 C 0.1293(2) 0.3654(2) 1.18612(12) 0.0658(6) Uani 1 1 d . . . . .
H36 H 0.200217 0.312471 1.203169 0.079 Uiso 1 1 calc R . . . .
C37 C 0.08158(19) 0.04631(18) 1.22191(10) 0.0469(5) Uani 1 1 d . . . . .
C38 C 0.1642(2) -0.0193(2) 1.26793(11) 0.0550(5) Uani 1 1 d . . . . .
H38 H 0.258307 -0.042934 1.248042 0.066 Uiso 1 1 calc R . . . .
C39 C 0.1095(2) -0.0502(2) 1.34252(11) 0.0561(5) Uani 1 1 d . . . . .
H39 H 0.166604 -0.092863 1.372689 0.067 Uiso 1 1 calc R . . . .
C40 C -0.0311(2) -0.01707(18) 1.37196(10) 0.0480(5) Uani 1 1 d . . . . .
C41 C -0.1140(2) 0.04936(19) 1.32693(10) 0.0527(5) Uani 1 1 d . . . . .
H41 H -0.208306 0.072281 1.346722 0.063 Uiso 1 1 calc R . . . .
C42 C -0.0573(2) 0.08157(19) 1.25302(10) 0.0523(5) Uani 1 1 d . . . . .
H42 H -0.113422 0.128022 1.223319 0.063 Uiso 1 1 calc R . . . .
C43 C -0.0959(2) -0.0547(2) 1.44876(12) 0.0601(5) Uani 1 1 d . . . . .
C44 C 0.3104(2) -0.13951(19) 0.99716(10) 0.0495(5) Uani 1 1 d . . . . .
C45 C 0.2393(2) -0.2609(2) 1.02101(12) 0.0677(6) Uani 1 1 d . . . . .
H45 H 0.152129 -0.263533 1.055093 0.081 Uiso 1 1 calc R . . . .
C46 C 0.2960(3) -0.3767(2) 0.99505(15) 0.0826(7) Uani 1 1 d . . . . .
H46 H 0.247831 -0.457308 1.012621 0.099 Uiso 1 1 calc R . . . .
C47 C 0.4226(3) -0.3750(3) 0.94352(15) 0.0822(7) Uani 1 1 d . . . . .
H47 H 0.459473 -0.453186 0.925160 0.099 Uiso 1 1 calc R . . . .
C48 C 0.4938(2) -0.2567(3) 0.91952(12) 0.0717(7) Uani 1 1 d . . . . .
H48 H 0.580031 -0.254875 0.884747 0.086 Uiso 1 1 calc R . . . .
C49 C 0.4397(2) -0.1395(2) 0.94606(11) 0.0587(5) Uani 1 1 d . . . . .
H49 H 0.490410 -0.060232 0.929531 0.070 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
N1 C1 1.408(2) . ?
N1 C7 1.439(2) . ?
N1 C13 1.422(2) . ?
N2 C43 1.142(2) . ?
C1 C2 1.393(2) . ?
C1 C6 1.395(2) . ?
C2 H2 0.9300 . ?
C2 C3 1.378(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.377(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.373(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.370(3) . ?
C6 H6 0.9300 . ?
C7 C8 1.378(2) . ?
C7 C12 1.375(3) . ?
C8 H8 0.9300 . ?
C8 C9 1.381(3) . ?
C9 H9 0.9300 . ?
C9 C10 1.372(3) . ?
C10 H10 0.9300 . ?
C10 C11 1.368(3) . ?
C11 H11 0.9300 . ?
C11 C12 1.377(3) . ?
C12 H12 0.9300 . ?
C13 C14 1.388(3) . ?
C13 C18 1.393(2) . ?
C14 H14 0.9300 . ?
C14 C15 1.380(2) . ?
C15 H15 0.9300 . ?
C15 C16 1.393(2) . ?
C16 C17 1.396(3) . ?
C16 C19 1.484(2) . ?
C17 H17 0.9300 . ?
C17 C18 1.382(2) . ?
C18 H18 0.9300 . ?
C19 C20 1.390(3) . ?
C19 C24 1.389(3) . ?
C20 H20 0.9300 . ?
C20 C21 1.381(3) . ?
C21 H21 0.9300 . ?
C21 C22 1.385(3) . ?
C22 C23 1.383(3) . ?
C22 C25 1.495(2) . ?
C23 H23 0.9300 . ?
C23 C24 1.384(3) . ?
C24 H24 0.9300 . ?
C25 C26 1.386(3) . ?
C25 C30 1.407(2) . ?
C26 H26 0.9300 . ?
C26 C27 1.390(2) . ?
C27 C28 1.403(2) . ?
C27 C31 1.494(3) . ?
C28 C29 1.392(3) . ?
C28 C37 1.488(2) . ?
C29 H29 0.9300 . ?
C29 C30 1.397(2) . ?
C30 C44 1.487(3) . ?
C31 C32 1.381(3) . ?
C31 C36 1.377(3) . ?
C32 H32 0.9300 . ?
C32 C33 1.381(3) . ?
C33 H33 0.9300 . ?
C33 C34 1.362(4) . ?
C34 H34 0.9300 . ?
C34 C35 1.358(4) . ?
C35 H35 0.9300 . ?
C35 C36 1.381(3) . ?
C36 H36 0.9300 . ?
C37 C38 1.390(2) . ?
C37 C42 1.381(2) . ?
C38 H38 0.9300 . ?
C38 C39 1.380(3) . ?
C39 H39 0.9300 . ?
C39 C40 1.383(3) . ?
C40 C41 1.381(2) . ?
C40 C43 1.440(3) . ?
C41 H41 0.9300 . ?
C41 C42 1.372(2) . ?
C42 H42 0.9300 . ?
C44 C45 1.390(3) . ?
C44 C49 1.386(3) . ?
C45 H45 0.9300 . ?
C45 C46 1.372(3) . ?
C46 H46 0.9300 . ?
C46 C47 1.370(4) . ?
C47 H47 0.9300 . ?
C47 C48 1.366(3) . ?
C48 H48 0.9300 . ?
C48 C49 1.382(3) . ?
C49 H49 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
C1 N1 C7 119.51(14) . . ?
C1 N1 C13 123.94(14) . . ?
C13 N1 C7 115.77(14) . . ?
C2 C1 N1 122.58(16) . . ?
C2 C1 C6 117.57(17) . . ?
C6 C1 N1 119.84(16) . . ?
C1 C2 H2 119.6 . . ?
C3 C2 C1 120.70(18) . . ?
C3 C2 H2 119.6 . . ?
C2 C3 H3 119.6 . . ?
C4 C3 C2 120.88(19) . . ?
C4 C3 H3 119.6 . . ?
C3 C4 H4 120.6 . . ?
C5 C4 C3 118.8(2) . . ?
C5 C4 H4 120.6 . . ?
C4 C5 H5 119.5 . . ?
C6 C5 C4 121.0(2) . . ?
C6 C5 H5 119.5 . . ?
C1 C6 H6 119.5 . . ?
C5 C6 C1 121.04(18) . . ?
C5 C6 H6 119.5 . . ?
C8 C7 N1 119.30(16) . . ?
C12 C7 N1 121.11(16) . . ?
C12 C7 C8 119.57(17) . . ?
C7 C8 H8 120.1 . . ?
C7 C8 C9 119.83(19) . . ?
C9 C8 H8 120.1 . . ?
C8 C9 H9 119.9 . . ?
C10 C9 C8 120.3(2) . . ?
C10 C9 H9 119.9 . . ?
C9 C10 H10 120.1 . . ?
C11 C10 C9 119.82(19) . . ?
C11 C10 H10 120.1 . . ?
C10 C11 H11 119.9 . . ?
C10 C11 C12 120.3(2) . . ?
C12 C11 H11 119.9 . . ?
C7 C12 C11 120.22(18) . . ?
C7 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
C14 C13 N1 119.69(16) . . ?
C14 C13 C18 117.73(17) . . ?
C18 C13 N1 122.55(17) . . ?
C13 C14 H14 119.4 . . ?
C15 C14 C13 121.23(17) . . ?
C15 C14 H14 119.4 . . ?
C14 C15 H15 119.1 . . ?
C14 C15 C16 121.70(18) . . ?
C16 C15 H15 119.1 . . ?
C15 C16 C17 116.63(17) . . ?
C15 C16 C19 121.47(17) . . ?
C17 C16 C19 121.88(16) . . ?
C16 C17 H17 119.0 . . ?
C18 C17 C16 121.95(18) . . ?
C18 C17 H17 119.0 . . ?
C13 C18 H18 119.7 . . ?
C17 C18 C13 120.69(18) . . ?
C17 C18 H18 119.7 . . ?
C20 C19 C16 122.09(16) . . ?
C24 C19 C16 121.27(17) . . ?
C24 C19 C20 116.63(17) . . ?
C19 C20 H20 119.2 . . ?
C21 C20 C19 121.52(17) . . ?
C21 C20 H20 119.2 . . ?
C20 C21 H21 119.3 . . ?
C20 C21 C22 121.38(18) . . ?
C22 C21 H21 119.3 . . ?
C21 C22 C25 119.86(17) . . ?
C23 C22 C21 117.63(17) . . ?
C23 C22 C25 122.51(17) . . ?
C22 C23 H23 119.6 . . ?
C22 C23 C24 120.85(18) . . ?
C24 C23 H23 119.6 . . ?
C19 C24 H24 119.0 . . ?
C23 C24 C19 121.97(19) . . ?
C23 C24 H24 119.0 . . ?
C26 C25 C22 118.57(16) . . ?
C26 C25 C30 118.33(17) . . ?
C30 C25 C22 123.04(17) . . ?
C25 C26 H26 118.0 . . ?
C25 C26 C27 124.06(17) . . ?
C27 C26 H26 118.0 . . ?
C26 C27 C28 117.80(17) . . ?
C26 C27 C31 119.07(16) . . ?
C28 C27 C31 123.06(17) . . ?
C27 C28 C37 122.70(17) . . ?
C29 C28 C27 118.47(17) . . ?
C29 C28 C37 118.78(16) . . ?
C28 C29 H29 118.2 . . ?
C28 C29 C30 123.55(17) . . ?
C30 C29 H29 118.2 . . ?
C25 C30 C44 124.08(17) . . ?
C29 C30 C25 117.75(17) . . ?
C29 C30 C44 118.16(16) . . ?
C32 C31 C27 120.4(2) . . ?
C36 C31 C27 121.62(17) . . ?
C36 C31 C32 117.9(2) . . ?
C31 C32 H32 119.6 . . ?
C31 C32 C33 120.7(2) . . ?
C33 C32 H32 119.6 . . ?
C32 C33 H33 119.8 . . ?
C34 C33 C32 120.4(2) . . ?
C34 C33 H33 119.8 . . ?
C33 C34 H34 120.2 . . ?
C35 C34 C33 119.7(3) . . ?
C35 C34 H34 120.2 . . ?
C34 C35 H35 119.8 . . ?
C34 C35 C36 120.5(3) . . ?
C36 C35 H35 119.8 . . ?
C31 C36 C35 120.8(2) . . ?
C31 C36 H36 119.6 . . ?
C35 C36 H36 119.6 . . ?
C38 C37 C28 121.32(16) . . ?
C42 C37 C28 120.57(15) . . ?
C42 C37 C38 118.08(17) . . ?
C37 C38 H38 119.3 . . ?
C39 C38 C37 121.36(17) . . ?
C39 C38 H38 119.3 . . ?
C38 C39 H39 120.3 . . ?
C38 C39 C40 119.30(17) . . ?
C40 C39 H39 120.3 . . ?
C39 C40 C43 121.51(16) . . ?
C41 C40 C39 119.91(17) . . ?
C41 C40 C43 118.53(17) . . ?
C40 C41 H41 120.0 . . ?
C42 C41 C40 120.07(17) . . ?
C42 C41 H41 120.0 . . ?
C37 C42 H42 119.4 . . ?
C41 C42 C37 121.23(17) . . ?
C41 C42 H42 119.4 . . ?
N2 C43 C40 177.6(2) . . ?
C45 C44 C30 119.91(18) . . ?
C49 C44 C30 122.28(18) . . ?
C49 C44 C45 117.7(2) . . ?
C44 C45 H45 119.5 . . ?
C46 C45 C44 121.0(2) . . ?
C46 C45 H45 119.5 . . ?
C45 C46 H46 119.6 . . ?
C47 C46 C45 120.7(2) . . ?
C47 C46 H46 119.6 . . ?
C46 C47 H47 120.5 . . ?
C48 C47 C46 119.0(2) . . ?
C48 C47 H47 120.5 . . ?
C47 C48 H48 119.5 . . ?
C47 C48 C49 121.1(2) . . ?
C49 C48 H48 119.5 . . ?
C44 C49 H49 119.8 . . ?
C48 C49 C44 120.4(2) . . ?
C48 C49 H49 119.8 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
