# Electronic Supplementary Material (ESI) for CrystEngComm.
# 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_yy
_database_code_depnum_ccdc_archive 'CCDC 1846863'
loop_
_audit_author_name
_audit_author_address
'Guowei Chen'
;Guangdong University of Technology?513000
China
;
_audit_update_record             
;
2018-06-02 deposited with the CCDC.	2020-02-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H26 N2'
_chemical_formula_weight         534.63

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   9.9087(2)
_cell_length_b                   12.9484(3)
_cell_length_c                   22.1427(7)
_cell_angle_alpha                90
_cell_angle_beta                 100.956(3)
_cell_angle_gamma                90
_cell_volume                     2789.17(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    4197
_cell_measurement_theta_min      3.9540
_cell_measurement_theta_max      73.4630

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.273
_exptl_crystal_F_000             1120
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    0.568
_shelx_estimated_absorpt_T_min   0.895
_shelx_estimated_absorpt_T_max   0.905
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  bruker-CCD
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            8349
_diffrn_reflns_av_unetI/netI     0.0436
_diffrn_reflns_av_R_equivalents  0.0361
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         3.974
_diffrn_reflns_theta_max         65.974
_diffrn_reflns_theta_full        65.974
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             4839
_reflns_number_gt                4207
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0987P)²+0.1771P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.0027(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         4839
_refine_ls_number_parameters     380
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0595
_refine_ls_R_factor_gt           0.0535
_refine_ls_wR_factor_ref         0.1484
_refine_ls_wR_factor_gt          0.1396
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.032
_refine_ls_shift/su_mean         0.002

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 0.24847(13) 0.33226(10) 0.43509(6) 0.0205(3) Uani 1 1 d . . . . .
N2 N 0.21626(13) 0.22991(10) 0.35169(6) 0.0217(3) Uani 1 1 d . . . . .
C1 C 0.20367(14) 0.33166(12) 0.33385(7) 0.0198(3) Uani 1 1 d . . . . .
C2 C 0.18233(15) 0.37002(12) 0.27191(7) 0.0215(4) Uani 1 1 d . . . . .
C3 C 0.16639(16) 0.30333(13) 0.22133(8) 0.0265(4) Uani 1 1 d . . . . .
H3 H 0.1685 0.2307 0.2275 0.032 Uiso 1 1 calc R U . . .
C4 C 0.14764(18) 0.34293(14) 0.16252(8) 0.0312(4) Uani 1 1 d . . . . .
H4 H 0.1367 0.2978 0.1281 0.037 Uiso 1 1 calc R U . . .
C5 C 0.14481(17) 0.44955(14) 0.15378(8) 0.0281(4) Uani 1 1 d . . . . .
H5 H 0.1319 0.4767 0.1132 0.034 Uiso 1 1 calc R U . . .
C6 C 0.16038(16) 0.51596(13) 0.20300(8) 0.0275(4) Uani 1 1 d . . . . .
H6 H 0.1581 0.5884 0.1959 0.033 Uiso 1 1 calc R U . . .
C7 C 0.17975(15) 0.47863(12) 0.26388(8) 0.0225(4) Uani 1 1 d . . . . .
C8 C 0.19487(15) 0.54770(12) 0.31736(8) 0.0241(4) Uani 1 1 d . . . . .
C9 C 0.19092(18) 0.65601(13) 0.30996(9) 0.0324(4) Uani 1 1 d . . . . .
H9 H 0.1779 0.6842 0.2696 0.039 Uiso 1 1 calc R U . . .
C10 C 0.2054(2) 0.72184(13) 0.35946(10) 0.0383(5) Uani 1 1 d . . . . .
H10 H 0.2037 0.7944 0.3531 0.046 Uiso 1 1 calc R U . . .
C11 C 0.22271(19) 0.68225(13) 0.41903(9) 0.0332(4) Uani 1 1 d . . . . .
H11 H 0.2317 0.7279 0.4531 0.040 Uiso 1 1 calc R U . . .
C12 C 0.22671(17) 0.57701(13) 0.42848(8) 0.0267(4) Uani 1 1 d . . . . .
H12 H 0.2377 0.5507 0.4692 0.032 Uiso 1 1 calc R U . . .
C13 C 0.21473(15) 0.50789(12) 0.37847(8) 0.0221(4) Uani 1 1 d . . . . .
C14 C 0.22168(14) 0.39713(12) 0.38390(7) 0.0191(3) Uani 1 1 d . . . . .
C15 C 0.26876(16) 0.36257(11) 0.49866(7) 0.0213(4) Uani 1 1 d . . . . .
C16 C 0.15655(17) 0.37064(12) 0.52771(8) 0.0268(4) Uani 1 1 d . . . . .
H16 H 0.0663 0.3568 0.5057 0.032 Uiso 1 1 calc R U . . .
C17 C 0.17789(19) 0.39908(14) 0.58894(8) 0.0324(4) Uani 1 1 d . . . . .
H17 H 0.1017 0.4060 0.6090 0.039 Uiso 1 1 calc R U . . .
C18 C 0.3100(2) 0.41762(14) 0.62136(8) 0.0325(4) Uani 1 1 d . . . . .
H18 H 0.3244 0.4350 0.6638 0.039 Uiso 1 1 calc R U . . .
C19 C 0.42032(18) 0.41066(14) 0.59173(8) 0.0336(4) Uani 1 1 d . . . . .
H19 H 0.5105 0.4245 0.6137 0.040 Uiso 1 1 calc R U . . .
C20 C 0.40040(17) 0.38371(13) 0.53014(8) 0.0282(4) Uani 1 1 d . . . . .
H20 H 0.4763 0.3798 0.5097 0.034 Uiso 1 1 calc R U . . .
C21 C 0.24372(15) 0.23202(11) 0.41236(7) 0.0209(4) Uani 1 1 d . . . . .
C22 C 0.25895(15) 0.13801(12) 0.45039(7) 0.0213(4) Uani 1 1 d . . . . .
C23 C 0.17564(16) 0.05402(12) 0.42864(7) 0.0234(4) Uani 1 1 d . . . . .
H23 H 0.1153 0.0585 0.3899 0.028 Uiso 1 1 calc R U . . .
C24 C 0.17987(16) -0.03605(12) 0.46295(8) 0.0239(4) Uani 1 1 d . . . . .
H24 H 0.1214 -0.0920 0.4475 0.029 Uiso 1 1 calc R U . . .
C25 C 0.26822(16) -0.04588(12) 0.51966(8) 0.0222(4) Uani 1 1 d . . . . .
C26 C 0.35656(16) 0.03670(12) 0.53962(8) 0.0257(4) Uani 1 1 d . . . . .
H26 H 0.4208 0.0307 0.5772 0.031 Uiso 1 1 calc R U . . .
C27 C 0.35229(17) 0.12701(12) 0.50576(8) 0.0258(4) Uani 1 1 d . . . . .
H27 H 0.4134 0.1819 0.5204 0.031 Uiso 1 1 calc R U . . .
C28 C 0.26183(16) -0.13635(11) 0.56046(7) 0.0218(4) Uani 1 1 d . . . . .
C29 C 0.13512(16) -0.18363(12) 0.56184(7) 0.0233(4) Uani 1 1 d . . . . .
H29 H 0.0562 -0.1628 0.5330 0.028 Uiso 1 1 calc R U . . .
C30 C 0.12225(15) -0.26027(12) 0.60439(7) 0.0225(4) Uani 1 1 d . . . . .
H30 H 0.0356 -0.2915 0.6048 0.027 Uiso 1 1 calc R U . . .
C31 C 0.23784(15) -0.29035(12) 0.64621(7) 0.0212(3) Uani 1 1 d . . . . .
C32 C 0.25413(16) -0.36497(12) 0.69698(7) 0.0226(4) Uani 1 1 d . . . . .
C33 C 0.15915(16) -0.42875(12) 0.71708(8) 0.0253(4) Uani 1 1 d . . . . .
H33 H 0.0650 -0.4267 0.6977 0.030 Uiso 1 1 calc R U . . .
C34 C 0.20340(18) -0.49539(13) 0.76564(8) 0.0291(4) Uani 1 1 d . . . . .
H34 H 0.1393 -0.5393 0.7799 0.035 Uiso 1 1 calc R U . . .
C35 C 0.34133(19) -0.49828(14) 0.79366(9) 0.0332(4) Uani 1 1 d . . . . .
H35 H 0.3705 -0.5448 0.8268 0.040 Uiso 1 1 calc R U . . .
C36 C 0.43743(18) -0.43436(15) 0.77417(9) 0.0352(4) Uani 1 1 d . . . . .
H36 H 0.5315 -0.4365 0.7937 0.042 Uiso 1 1 calc R U . . .
C37 C 0.39278(17) -0.36737(13) 0.72555(8) 0.0275(4) Uani 1 1 d . . . . .
C38 C 0.47429(17) -0.29319(15) 0.69383(9) 0.0371(5) Uani 1 1 d . . . . .
H38A H 0.5198 -0.2398 0.7227 0.044 Uiso 1 1 calc R U . . .
H38B H 0.5447 -0.3300 0.6758 0.044 Uiso 1 1 calc R U . . .
C39 C 0.36560(16) -0.24615(13) 0.64441(8) 0.0255(4) Uani 1 1 d . . . . .
C40 C 0.37828(16) -0.17029(12) 0.60170(8) 0.0258(4) Uani 1 1 d . . . . .
H40 H 0.4658 -0.1414 0.6004 0.031 Uiso 1 1 calc R U . . .


_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 C21 1.390(2) . ?
N1 C14 1.395(2) . ?
N1 C15 1.438(2) . ?
N2 C21 1.319(2) . ?
N2 C1 1.374(2) . ?
C1 C14 1.380(2) . ?
C1 C2 1.436(2) . ?
C2 C3 1.399(2) . ?
C2 C7 1.417(2) . ?
C3 C4 1.379(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.394(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.374(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.410(2) . ?
C6 H6 0.9500 . ?
C7 C8 1.469(2) . ?
C8 C9 1.412(2) . ?
C8 C13 1.426(2) . ?
C9 C10 1.374(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.395(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.378(2) . ?
C11 H11 0.9500 . ?
C12 C13 1.411(2) . ?
C12 H12 0.9500 . ?
C13 C14 1.440(2) . ?
C15 C20 1.384(2) . ?
C15 C16 1.390(2) . ?
C16 C17 1.382(2) . ?
C16 H16 0.9500 . ?
C17 C18 1.389(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.380(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.385(3) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C22 1.471(2) . ?
C22 C23 1.395(2) . ?
C22 C27 1.396(2) . ?
C23 C24 1.388(2) . ?
C23 H23 0.9500 . ?
C24 C25 1.394(2) . ?
C24 H24 0.9500 . ?
C25 C26 1.399(2) . ?
C25 C28 1.488(2) . ?
C26 C27 1.385(2) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 C40 1.399(2) . ?
C28 C29 1.402(2) . ?
C29 C30 1.391(2) . ?
C29 H29 0.9500 . ?
C30 C31 1.385(2) . ?
C30 H30 0.9500 . ?
C31 C39 1.397(2) . ?
C31 C32 1.468(2) . ?
C32 C33 1.387(2) . ?
C32 C37 1.399(2) . ?
C33 C34 1.383(2) . ?
C33 H33 0.9500 . ?
C34 C35 1.390(2) . ?
C34 H34 0.9500 . ?
C35 C36 1.391(3) . ?
C35 H35 0.9500 . ?
C36 C37 1.388(2) . ?
C36 H36 0.9500 . ?
C37 C38 1.511(2) . ?
C38 C39 1.510(2) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.386(2) . ?
C40 H40 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
C21 N1 C14 106.26(13) . . ?
C21 N1 C15 126.74(13) . . ?
C14 N1 C15 126.90(13) . . ?
C21 N2 C1 105.23(13) . . ?
N2 C1 C14 111.56(14) . . ?
N2 C1 C2 126.51(15) . . ?
C14 C1 C2 121.85(14) . . ?
C3 C2 C7 121.03(15) . . ?
C3 C2 C1 121.64(15) . . ?
C7 C2 C1 117.32(15) . . ?
C4 C3 C2 120.05(16) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C3 C4 C5 119.68(16) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
C6 C5 C4 120.91(16) . . ?
C6 C5 H5 119.5 . . ?
C4 C5 H5 119.5 . . ?
C5 C6 C7 121.20(16) . . ?
C5 C6 H6 119.4 . . ?
C7 C6 H6 119.4 . . ?
C6 C7 C2 117.13(15) . . ?
C6 C7 C8 122.44(15) . . ?
C2 C7 C8 120.42(14) . . ?
C9 C8 C13 117.71(16) . . ?
C9 C8 C7 120.99(15) . . ?
C13 C8 C7 121.30(14) . . ?
C10 C9 C8 121.81(17) . . ?
C10 C9 H9 119.1 . . ?
C8 C9 H9 119.1 . . ?
C9 C10 C11 120.11(16) . . ?
C9 C10 H10 119.9 . . ?
C11 C10 H10 119.9 . . ?
C12 C11 C10 120.11(17) . . ?
C12 C11 H11 119.9 . . ?
C10 C11 H11 119.9 . . ?
C11 C12 C13 120.82(17) . . ?
C11 C12 H12 119.6 . . ?
C13 C12 H12 119.6 . . ?
C12 C13 C8 119.41(15) . . ?
C12 C13 C14 124.81(15) . . ?
C8 C13 C14 115.78(14) . . ?
C1 C14 N1 104.96(13) . . ?
C1 C14 C13 123.25(14) . . ?
N1 C14 C13 131.77(14) . . ?
C20 C15 C16 120.80(15) . . ?
C20 C15 N1 119.33(14) . . ?
C16 C15 N1 119.87(14) . . ?
C17 C16 C15 119.16(16) . . ?
C17 C16 H16 120.4 . . ?
C15 C16 H16 120.4 . . ?
C16 C17 C18 120.44(17) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 H17 119.8 . . ?
C19 C18 C17 119.77(17) . . ?
C19 C18 H18 120.1 . . ?
C17 C18 H18 120.1 . . ?
C18 C19 C20 120.46(16) . . ?
C18 C19 H19 119.8 . . ?
C20 C19 H19 119.8 . . ?
C15 C20 C19 119.34(16) . . ?
C15 C20 H20 120.3 . . ?
C19 C20 H20 120.3 . . ?
N2 C21 N1 111.98(13) . . ?
N2 C21 C22 122.99(14) . . ?
N1 C21 C22 124.94(14) . . ?
C23 C22 C27 118.28(14) . . ?
C23 C22 C21 117.25(14) . . ?
C27 C22 C21 124.47(14) . . ?
C24 C23 C22 120.78(15) . . ?
C24 C23 H23 119.6 . . ?
C22 C23 H23 119.6 . . ?
C23 C24 C25 121.23(15) . . ?
C23 C24 H24 119.4 . . ?
C25 C24 H24 119.4 . . ?
C24 C25 C26 117.58(14) . . ?
C24 C25 C28 121.81(14) . . ?
C26 C25 C28 120.41(14) . . ?
C27 C26 C25 121.41(15) . . ?
C27 C26 H26 119.3 . . ?
C25 C26 H26 119.3 . . ?
C26 C27 C22 120.57(14) . . ?
C26 C27 H27 119.7 . . ?
C22 C27 H27 119.7 . . ?
C40 C28 C29 118.64(14) . . ?
C40 C28 C25 121.23(14) . . ?
C29 C28 C25 119.90(14) . . ?
C30 C29 C28 121.60(14) . . ?
C30 C29 H29 119.2 . . ?
C28 C29 H29 119.2 . . ?
C31 C30 C29 118.88(14) . . ?
C31 C30 H30 120.6 . . ?
C29 C30 H30 120.6 . . ?
C30 C31 C39 120.30(15) . . ?
C30 C31 C32 130.83(14) . . ?
C39 C31 C32 108.86(13) . . ?
C33 C32 C37 120.62(15) . . ?
C33 C32 C31 130.92(14) . . ?
C37 C32 C31 108.45(14) . . ?
C34 C33 C32 119.11(15) . . ?
C34 C33 H33 120.4 . . ?
C32 C33 H33 120.4 . . ?
C33 C34 C35 120.22(16) . . ?
C33 C34 H34 119.9 . . ?
C35 C34 H34 119.9 . . ?
C34 C35 C36 121.23(16) . . ?
C34 C35 H35 119.4 . . ?
C36 C35 H35 119.4 . . ?
C37 C36 C35 118.47(16) . . ?
C37 C36 H36 120.8 . . ?
C35 C36 H36 120.8 . . ?
C36 C37 C32 120.36(16) . . ?
C36 C37 C38 129.65(15) . . ?
C32 C37 C38 109.95(14) . . ?
C39 C38 C37 102.86(13) . . ?
C39 C38 H38A 111.2 . . ?
C37 C38 H38A 111.2 . . ?
C39 C38 H38B 111.2 . . ?
C37 C38 H38B 111.2 . . ?
H38A C38 H38B 109.1 . . ?
C40 C39 C31 120.68(14) . . ?
C40 C39 C38 129.48(15) . . ?
C31 C39 C38 109.84(14) . . ?
C39 C40 C28 119.84(14) . . ?
C39 C40 H40 120.1 . . ?
C28 C40 H40 120.1 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C21 N2 C1 C14 -0.81(17) . . . . ?
C21 N2 C1 C2 175.83(14) . . . . ?
N2 C1 C2 C3 2.6(2) . . . . ?
C14 C1 C2 C3 178.92(14) . . . . ?
N2 C1 C2 C7 -176.60(14) . . . . ?
C14 C1 C2 C7 -0.3(2) . . . . ?
C7 C2 C3 C4 -0.1(2) . . . . ?
C1 C2 C3 C4 -179.26(14) . . . . ?
C2 C3 C4 C5 0.1(2) . . . . ?
C3 C4 C5 C6 0.0(3) . . . . ?
C4 C5 C6 C7 0.0(2) . . . . ?
C5 C6 C7 C2 0.0(2) . . . . ?
C5 C6 C7 C8 -179.18(14) . . . . ?
C3 C2 C7 C6 0.1(2) . . . . ?
C1 C2 C7 C6 179.27(13) . . . . ?
C3 C2 C7 C8 179.23(13) . . . . ?
C1 C2 C7 C8 -1.6(2) . . . . ?
C6 C7 C8 C9 -0.2(2) . . . . ?
C2 C7 C8 C9 -179.27(14) . . . . ?
C6 C7 C8 C13 -179.83(14) . . . . ?
C2 C7 C8 C13 1.1(2) . . . . ?
C13 C8 C9 C10 -0.1(2) . . . . ?
C7 C8 C9 C10 -179.74(16) . . . . ?
C8 C9 C10 C11 -0.9(3) . . . . ?
C9 C10 C11 C12 0.7(3) . . . . ?
C10 C11 C12 C13 0.6(3) . . . . ?
C11 C12 C13 C8 -1.5(2) . . . . ?
C11 C12 C13 C14 178.13(15) . . . . ?
C9 C8 C13 C12 1.3(2) . . . . ?
C7 C8 C13 C12 -179.05(14) . . . . ?
C9 C8 C13 C14 -178.43(14) . . . . ?
C7 C8 C13 C14 1.2(2) . . . . ?
N2 C1 C14 N1 0.79(16) . . . . ?
C2 C1 C14 N1 -176.03(13) . . . . ?
N2 C1 C14 C13 179.61(13) . . . . ?
C2 C1 C14 C13 2.8(2) . . . . ?
C21 N1 C14 C1 -0.45(15) . . . . ?
C15 N1 C14 C1 -177.07(13) . . . . ?
C21 N1 C14 C13 -179.13(15) . . . . ?
C15 N1 C14 C13 4.3(2) . . . . ?
C12 C13 C14 C1 177.13(14) . . . . ?
C8 C13 C14 C1 -3.2(2) . . . . ?
C12 C13 C14 N1 -4.4(3) . . . . ?
C8 C13 C14 N1 175.29(14) . . . . ?
C21 N1 C15 C20 93.11(19) . . . . ?
C14 N1 C15 C20 -90.95(19) . . . . ?
C21 N1 C15 C16 -87.09(19) . . . . ?
C14 N1 C15 C16 88.86(19) . . . . ?
C20 C15 C16 C17 -0.7(2) . . . . ?
N1 C15 C16 C17 179.50(15) . . . . ?
C15 C16 C17 C18 -1.1(3) . . . . ?
C16 C17 C18 C19 2.0(3) . . . . ?
C17 C18 C19 C20 -1.0(3) . . . . ?
C16 C15 C20 C19 1.6(3) . . . . ?
N1 C15 C20 C19 -178.56(15) . . . . ?
C18 C19 C20 C15 -0.8(3) . . . . ?
C1 N2 C21 N1 0.50(16) . . . . ?
C1 N2 C21 C22 177.15(13) . . . . ?
C14 N1 C21 N2 -0.03(16) . . . . ?
C15 N1 C21 N2 176.59(13) . . . . ?
C14 N1 C21 C22 -176.61(13) . . . . ?
C15 N1 C21 C22 0.0(2) . . . . ?
N2 C21 C22 C23 -35.0(2) . . . . ?
N1 C21 C22 C23 141.24(15) . . . . ?
N2 C21 C22 C27 143.83(16) . . . . ?
N1 C21 C22 C27 -40.0(2) . . . . ?
C27 C22 C23 C24 3.7(2) . . . . ?
C21 C22 C23 C24 -177.43(14) . . . . ?
C22 C23 C24 C25 -0.7(2) . . . . ?
C23 C24 C25 C26 -2.6(2) . . . . ?
C23 C24 C25 C28 172.27(15) . . . . ?
C24 C25 C26 C27 2.9(2) . . . . ?
C28 C25 C26 C27 -171.97(15) . . . . ?
C25 C26 C27 C22 0.0(3) . . . . ?
C23 C22 C27 C26 -3.3(2) . . . . ?
C21 C22 C27 C26 177.89(15) . . . . ?
C24 C25 C28 C40 152.15(16) . . . . ?
C26 C25 C28 C40 -33.2(2) . . . . ?
C24 C25 C28 C29 -33.4(2) . . . . ?
C26 C25 C28 C29 141.28(17) . . . . ?
C40 C28 C29 C30 2.3(2) . . . . ?
C25 C28 C29 C30 -172.33(15) . . . . ?
C28 C29 C30 C31 -0.1(2) . . . . ?
C29 C30 C31 C39 -1.7(2) . . . . ?
C29 C30 C31 C32 177.36(15) . . . . ?
C30 C31 C32 C33 1.6(3) . . . . ?
C39 C31 C32 C33 -179.28(17) . . . . ?
C30 C31 C32 C37 179.92(17) . . . . ?
C39 C31 C32 C37 -0.95(18) . . . . ?
C37 C32 C33 C34 -0.4(2) . . . . ?
C31 C32 C33 C34 177.81(16) . . . . ?
C32 C33 C34 C35 -0.2(3) . . . . ?
C33 C34 C35 C36 0.5(3) . . . . ?
C34 C35 C36 C37 -0.3(3) . . . . ?
C35 C36 C37 C32 -0.2(3) . . . . ?
C35 C36 C37 C38 -177.54(19) . . . . ?
C33 C32 C37 C36 0.5(3) . . . . ?
C31 C32 C37 C36 -178.02(16) . . . . ?
C33 C32 C37 C38 178.37(16) . . . . ?
C31 C32 C37 C38 -0.2(2) . . . . ?
C36 C37 C38 C39 178.70(19) . . . . ?
C32 C37 C38 C39 1.1(2) . . . . ?
C30 C31 C39 C40 1.3(3) . . . . ?
C32 C31 C39 C40 -177.95(15) . . . . ?
C30 C31 C39 C38 -179.08(16) . . . . ?
C32 C31 C39 C38 1.7(2) . . . . ?
C37 C38 C39 C40 177.89(18) . . . . ?
C37 C38 C39 C31 -1.7(2) . . . . ?
C31 C39 C40 C28 0.9(3) . . . . ?
C38 C39 C40 C28 -178.63(18) . . . . ?
C29 C28 C40 C39 -2.6(2) . . . . ?
C25 C28 C40 C39 171.87(15) . . . . ?

_refine_diff_density_max         0.326
_refine_diff_density_min         -0.321
_refine_diff_density_rms         0.070


_chemical_properties_physical    Photo-sensitive
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_2t1
_database_code_depnum_ccdc_archive 'CCDC 1863223'
loop_
_audit_author_name
_audit_author_address
'guowei Chen'
;Guangdong University of Technology
China
;
_audit_update_record             
;
2018-08-21 deposited with the CCDC.	2020-02-14 downloaded from the CCDC.
;
_audit_creation_date             2018-07-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H26 N2'
_chemical_formula_sum            'C40 H26 N2'
_chemical_formula_weight         534.63
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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      orthorhombic
_space_group_IT_number           29
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y, z'
'-x+1/2, y, z+1/2'

_cell_length_a                   56.364(3)
_cell_length_b                   15.9827(9)
_cell_length_c                   6.1539(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5543.8(5)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    2807
_cell_measurement_temperature    293.52(16)
_cell_measurement_theta_max      71.4870
_cell_measurement_theta_min      3.6100
_shelx_estimated_absorpt_T_max   0.909
_shelx_estimated_absorpt_T_min   0.899
_exptl_absorpt_coefficient_mu    0.571
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.45487
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.281
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2240
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.17
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0570
_diffrn_reflns_av_unetI/netI     0.0572
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       62
_diffrn_reflns_limit_h_min       -66
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            10556
_diffrn_reflns_point_group_measured_fraction_full 0.694
_diffrn_reflns_point_group_measured_fraction_max 0.694
_diffrn_reflns_theta_full        65.979
_diffrn_reflns_theta_max         65.979
_diffrn_reflns_theta_min         3.631
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      293.52(16)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.6525
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -55.00  27.00   1.00    5.06    --  -40.83  38.00-180.00   82
  2  ω    -79.00 -51.00   1.00    5.06    --  -40.83 -57.00   0.00   28
  3  ω    -48.00 -13.00   1.00    5.06    --  -40.83 -57.00   0.00   35
  4  ω     42.00 103.00   1.00   10.00    --  105.78 -94.00 120.00   61
  5  ω     34.00 111.00   1.00   10.00    --  105.78-125.00  30.00   77
  6  ω     85.00 157.00   1.00   10.00    --  105.78  45.00 120.00   72
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0052410000
_diffrn_orient_matrix_UB_12      -0.2145175000
_diffrn_orient_matrix_UB_13      0.0460775000
_diffrn_orient_matrix_UB_21      -0.0268349000
_diffrn_orient_matrix_UB_22      -0.0464621000
_diffrn_orient_matrix_UB_23      0.0057051000
_diffrn_orient_matrix_UB_31      0.0010537000
_diffrn_orient_matrix_UB_32      -0.1200617000
_diffrn_orient_matrix_UB_33      -0.0844467000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.271
_reflns_Friedel_fraction_full    0.330
_reflns_Friedel_fraction_max     0.330
_reflns_number_gt                4607
_reflns_number_total             6699
_reflns_odcompleteness_completeness 98.38
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.49
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.310
_refine_diff_density_min         -0.298
_refine_diff_density_rms         0.066
_refine_ls_abs_structure_details 
;
 Flack x determined using 733 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.3(10)
_refine_ls_extinction_coef       0.00097(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     758
_refine_ls_number_reflns         6699
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1264
_refine_ls_R_factor_gt           0.0887
_refine_ls_restrained_S_all      1.059
_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)+(0.0750P)²+15.5177P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2357
_refine_ls_wR_factor_ref         0.2664
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C32(H32A,H32B), C68(H68A,H68B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C9(H9), C10(H10), C11(H11), C12(H12),
 C17(H17), C18(H18), C20(H20), C21(H21), C23(H23), C24(H24), C27(H27), C28(H28),
  C29(H29), C30(H30), C34(H34), C36(H36), C37(H37), C38(H38), C39(H39),
 C40(H40), C43(H43), C44(H44), C45(H45), C46(H46), C49(H49), C50(H50), C51(H51),
  C52(H52), C57(H57), C58(H58), C60(H60), C61(H61), C63(H63), C64(H64),
 C67(H67), C71(H71), C72(H72), C73(H73), C74(H74), C76(H76), C77(H77), C78(H78),
  C79(H79), C80(H80)
;
_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
N1 N -0.34409(8) -0.2073(3) -0.6804(8) 0.0551(14) Uani 1 1 d . . . . .
N2 N -0.34853(9) -0.3227(3) -0.4799(9) 0.0645(16) Uani 1 1 d . . . . .
C1 C -0.32444(10) -0.2116(4) -0.5433(10) 0.0600(17) Uani 1 1 d . . . . .
C2 C -0.30531(10) -0.1534(4) -0.5087(11) 0.0586(17) Uani 1 1 d . . . . .
C3 C -0.30229(11) -0.0776(4) -0.6129(12) 0.075(2) Uani 1 1 d . . . . .
H3 H -0.3128 -0.0630 -0.7231 0.090 Uiso 1 1 calc R . . . .
C4 C -0.28438(11) -0.0229(5) -0.5604(13) 0.080(2) Uani 1 1 d . . . . .
H4 H -0.2831 0.0284 -0.6309 0.095 Uiso 1 1 calc R . . . .
C5 C -0.26826(11) -0.0451(4) -0.4013(13) 0.082(2) Uani 1 1 d . . . . .
H5 H -0.2558 -0.0094 -0.3670 0.098 Uiso 1 1 calc R . . . .
C6 C -0.27066(12) -0.1201(5) -0.2936(13) 0.081(2) Uani 1 1 d . . . . .
H6 H -0.2598 -0.1333 -0.1848 0.097 Uiso 1 1 calc R . . . .
C7 C -0.28888(11) -0.1778(4) -0.3417(11) 0.0638(19) Uani 1 1 d . . . . .
C8 C -0.29192(11) -0.2543(4) -0.2161(11) 0.0631(19) Uani 1 1 d . . . . .
C9 C -0.27663(12) -0.2765(4) -0.0422(13) 0.081(2) Uani 1 1 d . . . . .
H9 H -0.2631 -0.2445 -0.0151 0.097 Uiso 1 1 calc R . . . .
C10 C -0.28148(14) -0.3442(5) 0.0861(14) 0.096(3) Uani 1 1 d . . . . .
H10 H -0.2711 -0.3578 0.1981 0.115 Uiso 1 1 calc R . . . .
C11 C -0.30143(14) -0.3927(4) 0.0532(13) 0.085(2) Uani 1 1 d . . . . .
H11 H -0.3046 -0.4381 0.1431 0.103 Uiso 1 1 calc R . . . .
C12 C -0.31644(13) -0.3728(4) -0.1144(11) 0.074(2) Uani 1 1 d . . . . .
H12 H -0.3300 -0.4048 -0.1367 0.089 Uiso 1 1 calc R . . . .
C13 C -0.31177(10) -0.3057(4) -0.2516(10) 0.0601(18) Uani 1 1 d . . . . .
C14 C -0.32792(10) -0.2819(4) -0.4219(10) 0.0616(18) Uani 1 1 d . . . . .
C15 C -0.35798(10) -0.2760(3) -0.6333(10) 0.0540(16) Uani 1 1 d . . . . .
C16 C -0.38142(10) -0.2930(3) -0.7267(10) 0.0539(16) Uani 1 1 d . . . . .
C17 C -0.38812(11) -0.2810(4) -0.9394(10) 0.0619(18) Uani 1 1 d . . . . .
H17 H -0.3771 -0.2594 -1.0373 0.074 Uiso 1 1 calc R . . . .
C18 C -0.41059(10) -0.2999(4) -1.0117(10) 0.0610(18) Uani 1 1 d . . . . .
H18 H -0.4146 -0.2903 -1.1561 0.073 Uiso 1 1 calc R . . . .
C19 C -0.42711(11) -0.3330(3) -0.8707(9) 0.0530(16) Uani 1 1 d . . . . .
C20 C -0.42033(12) -0.3481(5) -0.6602(10) 0.079(2) Uani 1 1 d . . . . .
H20 H -0.4313 -0.3702 -0.5629 0.095 Uiso 1 1 calc R . . . .
C21 C -0.39760(11) -0.3312(5) -0.5899(10) 0.076(2) Uani 1 1 d . . . . .
H21 H -0.3931 -0.3456 -0.4494 0.091 Uiso 1 1 calc R . . . .
C22 C -0.45181(10) -0.3522(4) -0.9443(10) 0.0571(17) Uani 1 1 d . . . . .
C23 C -0.45650(11) -0.3921(4) -1.1399(9) 0.0600(17) Uani 1 1 d . . . . .
H23 H -0.4438 -0.4062 -1.2288 0.072 Uiso 1 1 calc R . . . .
C24 C -0.47919(10) -0.4119(4) -1.2091(9) 0.0583(17) Uani 1 1 d . . . . .
H24 H -0.4817 -0.4380 -1.3423 0.070 Uiso 1 1 calc R . . . .
C25 C -0.49807(10) -0.3919(3) -1.0751(9) 0.0459(14) Uani 1 1 d . . . . .
C26 C -0.52387(10) -0.4044(3) -1.1030(10) 0.0554(16) Uani 1 1 d . . . . .
C27 C -0.53687(11) -0.4383(4) -1.2691(11) 0.0663(18) Uani 1 1 d . . . . .
H27 H -0.5293 -0.4602 -1.3907 0.080 Uiso 1 1 calc R . . . .
C28 C -0.56137(12) -0.4399(4) -1.2549(14) 0.081(2) Uani 1 1 d . . . . .
H28 H -0.5703 -0.4639 -1.3654 0.097 Uiso 1 1 calc R . . . .
C29 C -0.57238(12) -0.4055(5) -1.0762(14) 0.089(3) Uani 1 1 d . . . . .
H29 H -0.5888 -0.4066 -1.0676 0.107 Uiso 1 1 calc R . . . .
C30 C -0.55961(12) -0.3696(4) -0.9101(13) 0.082(2) Uani 1 1 d . . . . .
H30 H -0.5674 -0.3472 -0.7900 0.098 Uiso 1 1 calc R . . . .
C31 C -0.53504(11) -0.3673(4) -0.9236(11) 0.0617(17) Uani 1 1 d . . . . .
C32 C -0.51710(11) -0.3335(4) -0.7684(11) 0.073(2) Uani 1 1 d . . . . .
H32A H -0.5194 -0.2740 -0.7452 0.088 Uiso 1 1 calc R . . . .
H32B H -0.5180 -0.3621 -0.6296 0.088 Uiso 1 1 calc R . . . .
C33 C -0.49396(10) -0.3502(3) -0.8778(9) 0.0518(15) Uani 1 1 d . . . . .
C34 C -0.47104(11) -0.3314(4) -0.8112(10) 0.0614(18) Uani 1 1 d . . . . .
H34 H -0.4685 -0.3051 -0.6785 0.074 Uiso 1 1 calc R . . . .
C35 C -0.35153(10) -0.1378(4) -0.8180(10) 0.0589(18) Uani 1 1 d . . . . .
C36 C -0.34135(11) -0.1259(4) -1.0155(11) 0.068(2) Uani 1 1 d . . . . .
H36 H -0.3292 -0.1609 -1.0624 0.082 Uiso 1 1 calc R . . . .
C37 C -0.34920(13) -0.0611(5) -1.1466(12) 0.083(2) Uani 1 1 d . . . . .
H37 H -0.3422 -0.0522 -1.2816 0.100 Uiso 1 1 calc R . . . .
C38 C -0.36730(13) -0.0100(5) -1.0768(14) 0.090(3) Uani 1 1 d . . . . .
H38 H -0.3726 0.0340 -1.1633 0.108 Uiso 1 1 calc R . . . .
C39 C -0.37747(13) -0.0247(5) -0.8790(15) 0.098(3) Uani 1 1 d . . . . .
H39 H -0.3901 0.0084 -0.8341 0.118 Uiso 1 1 calc R . . . .
C40 C -0.36937(10) -0.0875(4) -0.7444(13) 0.072(2) Uani 1 1 d . . . . .
H40 H -0.3759 -0.0953 -0.6071 0.087 Uiso 1 1 calc R . . . .
N3 N -0.34444(8) -0.7058(3) -0.2961(8) 0.0603(15) Uani 1 1 d . . . . .
N4 N -0.34923(9) -0.8224(3) -0.4972(9) 0.0642(15) Uani 1 1 d . . . . .
C41 C -0.32503(10) -0.7100(4) -0.4326(10) 0.0591(17) Uani 1 1 d . . . . .
C42 C -0.30554(10) -0.6536(4) -0.4715(10) 0.0629(19) Uani 1 1 d . . . . .
C43 C -0.30237(10) -0.5759(4) -0.3646(11) 0.069(2) Uani 1 1 d . . . . .
H43 H -0.3128 -0.5603 -0.2548 0.083 Uiso 1 1 calc R . . . .
C44 C -0.28424(10) -0.5234(4) -0.4199(12) 0.072(2) Uani 1 1 d . . . . .
H44 H -0.2827 -0.4720 -0.3508 0.087 Uiso 1 1 calc R . . . .
C45 C -0.26826(11) -0.5470(4) -0.5790(12) 0.078(2) Uani 1 1 d . . . . .
H45 H -0.2557 -0.5117 -0.6150 0.093 Uiso 1 1 calc R . . . .
C46 C -0.27076(11) -0.6215(4) -0.6828(11) 0.075(2) Uani 1 1 d . . . . .
H46 H -0.2597 -0.6361 -0.7883 0.090 Uiso 1 1 calc R . . . .
C47 C -0.28929(10) -0.6772(4) -0.6376(10) 0.0573(17) Uani 1 1 d . . . . .
C48 C -0.29284(11) -0.7544(4) -0.7656(11) 0.0643(19) Uani 1 1 d . . . . .
C49 C -0.27772(12) -0.7768(5) -0.9342(13) 0.085(2) Uani 1 1 d . . . . .
H49 H -0.2641 -0.7456 -0.9591 0.102 Uiso 1 1 calc R . . . .
C50 C -0.28258(13) -0.8440(5) -1.0640(13) 0.094(3) Uani 1 1 d . . . . .
H50 H -0.2724 -0.8567 -1.1782 0.113 Uiso 1 1 calc R . . . .
C51 C -0.30259(13) -0.8942(5) -1.0289(13) 0.087(3) Uani 1 1 d . . . . .
H51 H -0.3057 -0.9403 -1.1167 0.105 Uiso 1 1 calc R . . . .
C52 C -0.31742(12) -0.8734(5) -0.8615(12) 0.078(2) Uani 1 1 d . . . . .
H52 H -0.3310 -0.9051 -0.8379 0.093 Uiso 1 1 calc R . . . .
C53 C -0.31262(11) -0.8063(4) -0.7266(11) 0.067(2) Uani 1 1 d . . . . .
C54 C -0.32816(10) -0.7814(4) -0.5538(10) 0.0614(18) Uani 1 1 d . . . . .
C55 C -0.35854(10) -0.7758(4) -0.3422(10) 0.0581(17) Uani 1 1 d . . . . .
C56 C -0.38173(11) -0.7935(4) -0.2477(10) 0.0636(19) Uani 1 1 d . . . . .
C57 C -0.38860(11) -0.7762(3) -0.0360(10) 0.0598(18) Uani 1 1 d . . . . .
H57 H -0.3777 -0.7529 0.0599 0.072 Uiso 1 1 calc R . . . .
C58 C -0.41139(10) -0.7928(4) 0.0348(10) 0.068(2) Uani 1 1 d . . . . .
H58 H -0.4154 -0.7798 0.1774 0.082 Uiso 1 1 calc R . . . .
C59 C -0.42860(10) -0.8283(3) -0.0990(10) 0.0544(16) Uani 1 1 d . . . . .
C60 C -0.42106(10) -0.8487(4) -0.3079(10) 0.0612(18) Uani 1 1 d . . . . .
H60 H -0.4316 -0.8753 -0.4016 0.073 Uiso 1 1 calc R . . . .
C61 C -0.39825(11) -0.8305(4) -0.3809(10) 0.0617(18) Uani 1 1 d . . . . .
H61 H -0.3941 -0.8436 -0.5232 0.074 Uiso 1 1 calc R . . . .
C62 C -0.45361(10) -0.8423(3) -0.0287(9) 0.0469(14) Uani 1 1 d . . . . .
C63 C -0.46239(10) -0.8047(3) 0.1594(9) 0.0523(16) Uani 1 1 d . . . . .
H63 H -0.4521 -0.7739 0.2467 0.063 Uiso 1 1 calc R . . . .
C64 C -0.48598(11) -0.8119(4) 0.2194(10) 0.0632(18) Uani 1 1 d . . . . .
H64 H -0.4915 -0.7870 0.3462 0.076 Uiso 1 1 calc R . . . .
C65 C -0.50110(10) -0.8570(3) 0.0866(9) 0.0517(15) Uani 1 1 d . . . . .
C66 C -0.49265(10) -0.8943(3) -0.0991(9) 0.0508(15) Uani 1 1 d . . . . .
C67 C -0.46905(10) -0.8881(4) -0.1547(9) 0.0589(17) Uani 1 1 d . . . . .
H67 H -0.4635 -0.9152 -0.2784 0.071 Uiso 1 1 calc R . . . .
C68 C -0.51221(10) -0.9391(4) -0.2128(11) 0.071(2) Uani 1 1 d . . . . .
H68A H -0.5090 -0.9986 -0.2225 0.085 Uiso 1 1 calc R . . . .
H68B H -0.5146 -0.9170 -0.3580 0.085 Uiso 1 1 calc R . . . .
C69 C -0.53366(10) -0.9222(4) -0.0698(10) 0.0593(17) Uani 1 1 d . . . . .
C70 C -0.52670(10) -0.8758(3) 0.1074(10) 0.0578(17) Uani 1 1 d . . . . .
C71 C -0.54291(11) -0.8522(3) 0.2673(13) 0.071(2) Uani 1 1 d . . . . .
H71 H -0.5387 -0.8173 0.3819 0.085 Uiso 1 1 calc R . . . .
C72 C -0.56610(11) -0.8848(4) 0.2442(15) 0.083(2) Uani 1 1 d . . . . .
H72 H -0.5774 -0.8723 0.3494 0.099 Uiso 1 1 calc R . . . .
C73 C -0.57239(11) -0.9340(4) 0.0727(14) 0.082(2) Uani 1 1 d . . . . .
H73 H -0.5877 -0.9559 0.0653 0.098 Uiso 1 1 calc R . . . .
C74 C -0.55640(11) -0.9514(4) -0.0893(13) 0.077(2) Uani 1 1 d . . . . .
H74 H -0.5609 -0.9824 -0.2102 0.093 Uiso 1 1 calc R . . . .
C75 C -0.35202(9) -0.6389(4) -0.1614(9) 0.0546(17) Uani 1 1 d . . . . .
C76 C -0.34205(12) -0.6244(4) 0.0390(11) 0.072(2) Uani 1 1 d . . . . .
H76 H -0.3298 -0.6588 0.0874 0.087 Uiso 1 1 calc R . . . .
C77 C -0.34962(14) -0.5611(5) 0.1672(13) 0.090(3) Uani 1 1 d . . . . .
H77 H -0.3430 -0.5540 0.3045 0.108 Uiso 1 1 calc R . . . .
C78 C -0.36677(14) -0.5078(5) 0.0968(14) 0.100(3) Uani 1 1 d . . . . .
H78 H -0.3716 -0.4634 0.1841 0.120 Uiso 1 1 calc R . . . .
C79 C -0.37699(13) -0.5196(4) -0.1034(16) 0.092(3) Uani 1 1 d . . . . .
H79 H -0.3890 -0.4840 -0.1502 0.111 Uiso 1 1 calc R . . . .
C80 C -0.36953(10) -0.5841(4) -0.2352(13) 0.069(2) Uani 1 1 d . . . . .
H80 H -0.3761 -0.5911 -0.3726 0.083 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 1.394(7) . ?
N1 C15 1.380(7) . ?
N1 C35 1.458(8) . ?
N2 C14 1.379(8) . ?
N2 C15 1.316(8) . ?
C1 C2 1.440(8) . ?
C1 C14 1.362(9) . ?
C2 C3 1.382(9) . ?
C2 C7 1.437(9) . ?
C3 H3 0.9300 . ?
C3 C4 1.374(9) . ?
C4 H4 0.9300 . ?
C4 C5 1.382(10) . ?
C5 H5 0.9300 . ?
C5 C6 1.376(10) . ?
C6 H6 0.9300 . ?
C6 C7 1.411(9) . ?
C7 C8 1.457(9) . ?
C8 C9 1.419(10) . ?
C8 C13 1.405(8) . ?
C9 H9 0.9300 . ?
C9 C10 1.367(10) . ?
C10 H10 0.9300 . ?
C10 C11 1.381(10) . ?
C11 H11 0.9300 . ?
C11 C12 1.372(10) . ?
C12 H12 0.9300 . ?
C12 C13 1.391(9) . ?
C13 C14 1.439(9) . ?
C15 C16 1.466(8) . ?
C16 C17 1.376(9) . ?
C16 C21 1.383(9) . ?
C17 H17 0.9300 . ?
C17 C18 1.376(8) . ?
C18 H18 0.9300 . ?
C18 C19 1.379(8) . ?
C19 C20 1.372(9) . ?
C19 C22 1.496(8) . ?
C20 H20 0.9300 . ?
C20 C21 1.379(9) . ?
C21 H21 0.9300 . ?
C22 C23 1.388(8) . ?
C22 C34 1.399(8) . ?
C23 H23 0.9300 . ?
C23 C24 1.385(8) . ?
C24 H24 0.9300 . ?
C24 C25 1.384(8) . ?
C25 C26 1.478(8) . ?
C25 C33 1.404(8) . ?
C26 C27 1.370(9) . ?
C26 C31 1.402(8) . ?
C27 H27 0.9300 . ?
C27 C28 1.384(9) . ?
C28 H28 0.9300 . ?
C28 C29 1.377(11) . ?
C29 H29 0.9300 . ?
C29 C30 1.376(11) . ?
C30 H30 0.9300 . ?
C30 C31 1.388(9) . ?
C31 C32 1.493(9) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 C33 1.492(8) . ?
C33 C34 1.388(8) . ?
C34 H34 0.9300 . ?
C35 C36 1.357(9) . ?
C35 C40 1.365(8) . ?
C36 H36 0.9300 . ?
C36 C37 1.385(10) . ?
C37 H37 0.9300 . ?
C37 C38 1.376(10) . ?
C38 H38 0.9300 . ?
C38 C39 1.366(12) . ?
C39 H39 0.9300 . ?
C39 C40 1.378(11) . ?
C40 H40 0.9300 . ?
N3 C41 1.381(7) . ?
N3 C55 1.401(8) . ?
N3 C75 1.419(8) . ?
N4 C54 1.401(8) . ?
N4 C55 1.319(8) . ?
C41 C42 1.441(8) . ?
C41 C54 1.374(9) . ?
C42 C43 1.417(9) . ?
C42 C47 1.423(9) . ?
C43 H43 0.9300 . ?
C43 C44 1.365(9) . ?
C44 H44 0.9300 . ?
C44 C45 1.383(10) . ?
C45 H45 0.9300 . ?
C45 C46 1.359(9) . ?
C46 H46 0.9300 . ?
C46 C47 1.400(8) . ?
C47 C48 1.478(9) . ?
C48 C49 1.390(10) . ?
C48 C53 1.411(9) . ?
C49 H49 0.9300 . ?
C49 C50 1.366(10) . ?
C50 H50 0.9300 . ?
C50 C51 1.401(10) . ?
C51 H51 0.9300 . ?
C51 C52 1.367(10) . ?
C52 H52 0.9300 . ?
C52 C53 1.383(10) . ?
C53 C54 1.434(9) . ?
C55 C56 1.459(8) . ?
C56 C57 1.387(9) . ?
C56 C61 1.374(9) . ?
C57 H57 0.9300 . ?
C57 C58 1.382(8) . ?
C58 H58 0.9300 . ?
C58 C59 1.394(8) . ?
C59 C60 1.393(8) . ?
C59 C62 1.491(8) . ?
C60 H60 0.9300 . ?
C60 C61 1.392(8) . ?
C61 H61 0.9300 . ?
C62 C63 1.395(8) . ?
C62 C67 1.377(8) . ?
C63 H63 0.9300 . ?
C63 C64 1.385(8) . ?
C64 H64 0.9300 . ?
C64 C65 1.384(8) . ?
C65 C66 1.375(8) . ?
C65 C70 1.479(8) . ?
C66 C67 1.377(8) . ?
C66 C68 1.489(8) . ?
C67 H67 0.9300 . ?
C68 H68A 0.9700 . ?
C68 H68B 0.9700 . ?
C68 C69 1.520(8) . ?
C69 C70 1.377(9) . ?
C69 C74 1.369(8) . ?
C70 C71 1.394(9) . ?
C71 H71 0.9300 . ?
C71 C72 1.414(9) . ?
C72 H72 0.9300 . ?
C72 C73 1.363(11) . ?
C73 H73 0.9300 . ?
C73 C74 1.372(10) . ?
C74 H74 0.9300 . ?
C75 C76 1.375(9) . ?
C75 C80 1.396(8) . ?
C76 H76 0.9300 . ?
C76 C77 1.351(10) . ?
C77 H77 0.9300 . ?
C77 C78 1.359(11) . ?
C78 H78 0.9300 . ?
C78 C79 1.373(13) . ?
C79 H79 0.9300 . ?
C79 C80 1.377(10) . ?
C80 H80 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 C35 128.2(5) . . ?
C15 N1 C1 106.5(5) . . ?
C15 N1 C35 124.4(5) . . ?
C15 N2 C14 105.0(5) . . ?
N1 C1 C2 130.7(6) . . ?
C14 C1 N1 105.0(5) . . ?
C14 C1 C2 124.0(6) . . ?
C3 C2 C1 126.2(6) . . ?
C3 C2 C7 119.3(6) . . ?
C7 C2 C1 114.4(6) . . ?
C2 C3 H3 118.7 . . ?
C4 C3 C2 122.6(7) . . ?
C4 C3 H3 118.7 . . ?
C3 C4 H4 120.5 . . ?
C3 C4 C5 119.1(7) . . ?
C5 C4 H4 120.5 . . ?
C4 C5 H5 120.0 . . ?
C6 C5 C4 120.0(7) . . ?
C6 C5 H5 120.0 . . ?
C5 C6 H6 118.7 . . ?
C5 C6 C7 122.6(7) . . ?
C7 C6 H6 118.7 . . ?
C2 C7 C8 122.1(6) . . ?
C6 C7 C2 116.2(6) . . ?
C6 C7 C8 121.5(6) . . ?
C9 C8 C7 122.6(6) . . ?
C13 C8 C7 120.1(6) . . ?
C13 C8 C9 117.1(6) . . ?
C8 C9 H9 119.6 . . ?
C10 C9 C8 120.8(7) . . ?
C10 C9 H9 119.6 . . ?
C9 C10 H10 119.2 . . ?
C9 C10 C11 121.6(7) . . ?
C11 C10 H10 119.2 . . ?
C10 C11 H11 120.6 . . ?
C12 C11 C10 118.8(7) . . ?
C12 C11 H11 120.6 . . ?
C11 C12 H12 119.4 . . ?
C11 C12 C13 121.3(7) . . ?
C13 C12 H12 119.4 . . ?
C8 C13 C14 117.6(6) . . ?
C12 C13 C8 120.5(6) . . ?
C12 C13 C14 121.7(6) . . ?
N2 C14 C13 126.6(6) . . ?
C1 C14 N2 111.7(5) . . ?
C1 C14 C13 121.7(6) . . ?
N1 C15 C16 125.2(5) . . ?
N2 C15 N1 111.9(5) . . ?
N2 C15 C16 122.8(5) . . ?
C17 C16 C15 126.5(5) . . ?
C17 C16 C21 117.3(6) . . ?
C21 C16 C15 115.9(5) . . ?
C16 C17 H17 119.0 . . ?
C18 C17 C16 122.0(6) . . ?
C18 C17 H17 119.0 . . ?
C17 C18 H18 119.9 . . ?
C17 C18 C19 120.2(6) . . ?
C19 C18 H18 119.9 . . ?
C18 C19 C22 121.1(5) . . ?
C20 C19 C18 118.3(6) . . ?
C20 C19 C22 120.6(5) . . ?
C19 C20 H20 119.3 . . ?
C19 C20 C21 121.4(6) . . ?
C21 C20 H20 119.3 . . ?
C16 C21 H21 119.7 . . ?
C20 C21 C16 120.5(6) . . ?
C20 C21 H21 119.7 . . ?
C23 C22 C19 122.3(5) . . ?
C23 C22 C34 118.0(5) . . ?
C34 C22 C19 119.7(5) . . ?
C22 C23 H23 118.4 . . ?
C24 C23 C22 123.2(6) . . ?
C24 C23 H23 118.4 . . ?
C23 C24 H24 120.9 . . ?
C25 C24 C23 118.3(5) . . ?
C25 C24 H24 120.9 . . ?
C24 C25 C26 131.0(5) . . ?
C24 C25 C33 119.9(5) . . ?
C33 C25 C26 109.1(5) . . ?
C27 C26 C25 131.8(5) . . ?
C27 C26 C31 121.0(6) . . ?
C31 C26 C25 107.1(5) . . ?
C26 C27 H27 120.2 . . ?
C26 C27 C28 119.6(6) . . ?
C28 C27 H27 120.2 . . ?
C27 C28 H28 120.2 . . ?
C29 C28 C27 119.5(7) . . ?
C29 C28 H28 120.2 . . ?
C28 C29 H29 119.2 . . ?
C30 C29 C28 121.6(7) . . ?
C30 C29 H29 119.2 . . ?
C29 C30 H30 120.4 . . ?
C29 C30 C31 119.2(7) . . ?
C31 C30 H30 120.4 . . ?
C26 C31 C32 110.6(5) . . ?
C30 C31 C26 119.0(6) . . ?
C30 C31 C32 130.4(6) . . ?
C31 C32 H32A 111.0 . . ?
C31 C32 H32B 111.0 . . ?
H32A C32 H32B 109.0 . . ?
C33 C32 C31 103.8(5) . . ?
C33 C32 H32A 111.0 . . ?
C33 C32 H32B 111.0 . . ?
C25 C33 C32 109.3(5) . . ?
C34 C33 C25 120.8(5) . . ?
C34 C33 C32 129.9(5) . . ?
C22 C34 H34 120.1 . . ?
C33 C34 C22 119.8(5) . . ?
C33 C34 H34 120.1 . . ?
C36 C35 N1 120.4(5) . . ?
C36 C35 C40 121.7(6) . . ?
C40 C35 N1 117.9(6) . . ?
C35 C36 H36 120.3 . . ?
C35 C36 C37 119.4(6) . . ?
C37 C36 H36 120.3 . . ?
C36 C37 H37 120.0 . . ?
C38 C37 C36 119.9(7) . . ?
C38 C37 H37 120.0 . . ?
C37 C38 H38 120.4 . . ?
C39 C38 C37 119.1(7) . . ?
C39 C38 H38 120.4 . . ?
C38 C39 H39 119.3 . . ?
C38 C39 C40 121.5(7) . . ?
C40 C39 H39 119.3 . . ?
C35 C40 C39 118.3(7) . . ?
C35 C40 H40 120.9 . . ?
C39 C40 H40 120.9 . . ?
C41 N3 C55 106.7(5) . . ?
C41 N3 C75 129.1(5) . . ?
C55 N3 C75 123.3(5) . . ?
C55 N4 C54 104.6(5) . . ?
N3 C41 C42 132.4(6) . . ?
C54 C41 N3 105.6(5) . . ?
C54 C41 C42 121.8(6) . . ?
C43 C42 C41 124.6(6) . . ?
C43 C42 C47 119.0(6) . . ?
C47 C42 C41 116.3(6) . . ?
C42 C43 H43 119.4 . . ?
C44 C43 C42 121.1(6) . . ?
C44 C43 H43 119.4 . . ?
C43 C44 H44 120.1 . . ?
C43 C44 C45 119.8(7) . . ?
C45 C44 H44 120.1 . . ?
C44 C45 H45 119.9 . . ?
C46 C45 C44 120.2(6) . . ?
C46 C45 H45 119.9 . . ?
C45 C46 H46 118.6 . . ?
C45 C46 C47 122.8(6) . . ?
C47 C46 H46 118.6 . . ?
C42 C47 C48 121.1(5) . . ?
C46 C47 C42 117.0(6) . . ?
C46 C47 C48 121.7(6) . . ?
C49 C48 C47 122.0(6) . . ?
C49 C48 C53 117.4(6) . . ?
C53 C48 C47 120.5(6) . . ?
C48 C49 H49 119.5 . . ?
C50 C49 C48 121.1(7) . . ?
C50 C49 H49 119.5 . . ?
C49 C50 H50 119.3 . . ?
C49 C50 C51 121.4(7) . . ?
C51 C50 H50 119.3 . . ?
C50 C51 H51 121.0 . . ?
C52 C51 C50 118.0(7) . . ?
C52 C51 H51 121.0 . . ?
C51 C52 H52 119.3 . . ?
C51 C52 C53 121.4(7) . . ?
C53 C52 H52 119.3 . . ?
C48 C53 C54 116.4(6) . . ?
C52 C53 C48 120.6(6) . . ?
C52 C53 C54 122.8(6) . . ?
N4 C54 C53 124.9(6) . . ?
C41 C54 N4 111.3(5) . . ?
C41 C54 C53 123.7(6) . . ?
N3 C55 C56 125.7(5) . . ?
N4 C55 N3 111.8(5) . . ?
N4 C55 C56 122.3(6) . . ?
C57 C56 C55 125.8(6) . . ?
C61 C56 C55 117.0(6) . . ?
C61 C56 C57 117.2(6) . . ?
C56 C57 H57 119.4 . . ?
C58 C57 C56 121.1(6) . . ?
C58 C57 H57 119.4 . . ?
C57 C58 H58 118.7 . . ?
C57 C58 C59 122.6(6) . . ?
C59 C58 H58 118.7 . . ?
C58 C59 C62 123.2(5) . . ?
C60 C59 C58 115.3(5) . . ?
C60 C59 C62 121.4(5) . . ?
C59 C60 H60 119.0 . . ?
C59 C60 C61 122.1(6) . . ?
C61 C60 H60 119.0 . . ?
C56 C61 C60 121.6(6) . . ?
C56 C61 H61 119.2 . . ?
C60 C61 H61 119.2 . . ?
C63 C62 C59 120.8(5) . . ?
C67 C62 C59 120.9(5) . . ?
C67 C62 C63 118.2(5) . . ?
C62 C63 H63 119.1 . . ?
C64 C63 C62 121.7(5) . . ?
C64 C63 H63 119.1 . . ?
C63 C64 H64 120.8 . . ?
C65 C64 C63 118.5(5) . . ?
C65 C64 H64 120.8 . . ?
C64 C65 C70 130.9(5) . . ?
C66 C65 C64 120.3(5) . . ?
C66 C65 C70 108.8(5) . . ?
C65 C66 C67 120.7(5) . . ?
C65 C66 C68 110.0(5) . . ?
C67 C66 C68 129.3(5) . . ?
C62 C67 C66 120.6(5) . . ?
C62 C67 H67 119.7 . . ?
C66 C67 H67 119.7 . . ?
C66 C68 H68A 111.1 . . ?
C66 C68 H68B 111.1 . . ?
C66 C68 C69 103.4(5) . . ?
H68A C68 H68B 109.0 . . ?
C69 C68 H68A 111.1 . . ?
C69 C68 H68B 111.1 . . ?
C70 C69 C68 109.1(5) . . ?
C74 C69 C68 129.3(6) . . ?
C74 C69 C70 121.3(6) . . ?
C69 C70 C65 108.6(5) . . ?
C69 C70 C71 121.2(6) . . ?
C71 C70 C65 130.2(6) . . ?
C70 C71 H71 122.1 . . ?
C70 C71 C72 115.8(7) . . ?
C72 C71 H71 122.1 . . ?
C71 C72 H72 119.0 . . ?
C73 C72 C71 122.0(7) . . ?
C73 C72 H72 119.0 . . ?
C72 C73 H73 119.7 . . ?
C72 C73 C74 120.6(6) . . ?
C74 C73 H73 119.7 . . ?
C69 C74 C73 118.8(7) . . ?
C69 C74 H74 120.6 . . ?
C73 C74 H74 120.6 . . ?
C76 C75 N3 121.9(5) . . ?
C76 C75 C80 118.4(6) . . ?
C80 C75 N3 119.7(5) . . ?
C75 C76 H76 119.3 . . ?
C77 C76 C75 121.4(7) . . ?
C77 C76 H76 119.3 . . ?
C76 C77 H77 119.7 . . ?
C76 C77 C78 120.5(7) . . ?
C78 C77 H77 119.7 . . ?
C77 C78 H78 120.1 . . ?
C77 C78 C79 119.8(7) . . ?
C79 C78 H78 120.1 . . ?
C78 C79 H79 119.9 . . ?
C78 C79 C80 120.2(7) . . ?
C80 C79 H79 119.9 . . ?
C75 C80 H80 120.2 . . ?
C79 C80 C75 119.6(7) . . ?
C79 C80 H80 120.2 . . ?

_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 2.716
_oxdiff_exptl_absorpt_empirical_full_min 0.519
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: ????????'
_chemical_properties_physical    Photo-sensitive
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_ww
_database_code_depnum_ccdc_archive 'CCDC 1846865'
loop_
_audit_author_name
_audit_author_address
'Guowei Chen'
;Guangdong University of Technology?513000
China
;
_audit_update_record             
;
2018-06-02 deposited with the CCDC.	2020-02-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C53 H35 Cl2 N2'
_chemical_formula_weight         770.73

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.8562(8)
_cell_length_b                   13.4286(9)
_cell_length_c                   13.4659(5)
_cell_angle_alpha                77.628(4)
_cell_angle_beta                 86.612(4)
_cell_angle_gamma                68.539(6)
_cell_volume                     1948.5(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    4052
_cell_measurement_theta_min      3.3360
_cell_measurement_theta_max      73.1250

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.314
_exptl_crystal_F_000             802
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.170
_exptl_absorpt_coefficient_mu    1.808
_shelx_estimated_absorpt_T_min   0.725
_shelx_estimated_absorpt_T_max   0.749
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  bruker-CCD
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            11971
_diffrn_reflns_av_unetI/netI     0.1178
_diffrn_reflns_av_R_equivalents  0.1042
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.361
_diffrn_reflns_theta_max         65.999
_diffrn_reflns_theta_full        65.999
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measured_fraction_theta_full 0.973
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_Laue_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_point_group_measured_fraction_full 0.973
_reflns_number_total             6591
_reflns_number_gt                4001
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0021P)²+16.3240P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6591
_refine_ls_number_parameters     514
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1832
_refine_ls_R_factor_gt           0.1254
_refine_ls_wR_factor_ref         0.2946
_refine_ls_wR_factor_gt          0.2505
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_restrained_S_all      1.076
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
N3 N -0.2068(4) 0.5258(3) 0.4462(3) 0.0330(10) Uani 1 1 d . . . . .
N6 N -0.0470(4) 0.3728(3) 0.4407(3) 0.0353(11) Uani 1 1 d . . . . .
H6 H 0.0222 0.3269 0.4237 0.042 Uiso 1 1 calc R U . . .
C33 C 0.1670(5) 0.7055(4) 0.0193(3) 0.0355(13) Uani 1 1 d . . . . .
H33 H 0.1969 0.7131 0.0801 0.043 Uiso 1 1 calc R U . . .
C1 C -0.1213(4) 0.3526(4) 0.5203(3) 0.0323(12) Uani 1 1 d . . . . .
C41 C 0.4986(4) 0.6265(4) -0.0696(3) 0.0330(12) Uani 1 1 d . . . . .
H41 H 0.4687 0.5894 -0.1079 0.040 Uiso 1 1 calc R U . . .
C51 C 0.2702(5) 0.9015(4) -0.0499(4) 0.0380(13) Uani 1 1 d . . . . .
C28 C 0.0821(5) 0.6558(4) 0.0240(3) 0.0352(13) Uani 1 1 d . . . . .
C8 C -0.2863(5) 0.3495(4) 0.6784(3) 0.0334(12) Uani 1 1 d . . . . .
C23 C -0.1338(5) 0.6011(4) 0.2256(4) 0.0388(13) Uani 1 1 d . . . . .
H23 H -0.2190 0.6213 0.2332 0.047 Uiso 1 1 calc R U . . .
C52 C 0.3012(5) 0.7984(4) -0.0975(3) 0.0379(13) Uani 1 1 d . . . . .
C45 C 0.4712(5) 0.7843(4) 0.0038(3) 0.0358(13) Uani 1 1 d . . . . .
C25 C 0.0343(4) 0.6143(4) 0.1230(3) 0.0348(12) Uani 1 1 d . . . . .
C31 C 0.1653(5) 0.7301(4) -0.1646(3) 0.0359(13) Uani 1 1 d . . . . .
C21 C -0.1040(4) 0.4774(4) 0.3959(3) 0.0301(11) Uani 1 1 d . . . . .
C15 C -0.2830(4) 0.6397(4) 0.4194(3) 0.0352(13) Uani 1 1 d . . . . .
C29 C 0.0401(5) 0.6437(4) -0.0661(4) 0.0404(13) Uani 1 1 d . . . . .
H29 H -0.0184 0.6101 -0.0628 0.048 Uiso 1 1 calc R U . . .
C13 C -0.3058(4) 0.4489(4) 0.6057(3) 0.0306(12) Uani 1 1 d . . . . .
C7 C -0.1853(4) 0.2487(4) 0.6674(3) 0.0333(12) Uani 1 1 d . . . . .
C22 C -0.0580(5) 0.5311(4) 0.3031(3) 0.0380(13) Uani 1 1 d . . . . .
C2 C -0.0987(4) 0.2505(4) 0.5903(3) 0.0333(12) Uani 1 1 d . . . . .
C32 C 0.2083(5) 0.7440(4) -0.0747(3) 0.0363(13) Uani 1 1 d . . . . .
C40 C 0.4244(4) 0.7309(4) -0.0555(3) 0.0332(12) Uani 1 1 d . . . . .
C34 C 0.2249(5) 0.7768(4) -0.2510(3) 0.0356(13) Uani 1 1 d . . . . .
C6 C -0.1639(5) 0.1480(4) 0.7359(4) 0.0427(14) Uani 1 1 d . . . . .
H6A H -0.2166 0.1448 0.7915 0.051 Uiso 1 1 calc R U . . .
C14 C -0.2171(4) 0.4449(4) 0.5280(3) 0.0320(12) Uani 1 1 d . . . . .
C3 C -0.0022(5) 0.1553(4) 0.5806(4) 0.0421(14) Uani 1 1 d . . . . .
H3 H 0.0517 0.1574 0.5258 0.050 Uiso 1 1 calc R U . . .
C46 C 0.3735(5) 0.8887(4) 0.0077(3) 0.0371(13) Uani 1 1 d . . . . .
C27 C 0.0668(4) 0.5030(4) 0.2935(3) 0.0342(12) Uani 1 1 d . . . . .
H27 H 0.1202 0.4555 0.3478 0.041 Uiso 1 1 calc R U . . .
C11 C -0.4796(5) 0.5405(4) 0.6994(4) 0.0425(15) Uani 1 1 d . . . . .
H11 H -0.5457 0.6048 0.7065 0.051 Uiso 1 1 calc R U . . .
C26 C 0.1126(5) 0.5458(4) 0.2027(3) 0.0372(13) Uani 1 1 d . . . . .
H26 H 0.1975 0.5278 0.1958 0.045 Uiso 1 1 calc R U . . .
C44 C 0.5863(5) 0.7351(4) 0.0430(4) 0.0425(14) Uani 1 1 d . . . . .
H44 H 0.6176 0.7715 0.0811 0.051 Uiso 1 1 calc R U . . .
C43 C 0.6581(5) 0.6319(5) 0.0275(4) 0.0463(16) Uani 1 1 d . . . . .
H43 H 0.7383 0.5976 0.0552 0.056 Uiso 1 1 calc R U . . .
C10 C -0.4625(5) 0.4422(4) 0.7687(4) 0.0426(13) Uani 1 1 d . . . . .
H10 H -0.5150 0.4399 0.8246 0.051 Uiso 1 1 calc R U . . .
C35 C 0.2188(5) 0.7793(4) -0.3538(4) 0.0406(14) Uani 1 1 d . . . . .
H35 H 0.1677 0.7492 -0.3785 0.049 Uiso 1 1 calc R U . . .
C39 C 0.3021(5) 0.8217(4) -0.2139(4) 0.0361(13) Uani 1 1 d . . . . .
C30 C 0.0824(5) 0.6798(4) -0.1604(4) 0.0437(15) Uani 1 1 d . . . . .
H30 H 0.0545 0.6699 -0.2209 0.052 Uiso 1 1 calc R U . . .
C9 C -0.3699(5) 0.3498(4) 0.7553(4) 0.0375(13) Uani 1 1 d . . . . .
H9 H -0.3620 0.2826 0.8005 0.045 Uiso 1 1 calc R U . . .
C12 C -0.4013(5) 0.5440(4) 0.6215(4) 0.0409(14) Uani 1 1 d . . . . .
H12 H -0.4114 0.6120 0.5769 0.049 Uiso 1 1 calc R U . . .
C4 C 0.0166(5) 0.0582(4) 0.6491(4) 0.0462(16) Uani 1 1 d . . . . .
H4 H 0.0861 -0.0050 0.6454 0.055 Uiso 1 1 calc R U . . .
C24 C -0.0891(5) 0.6432(4) 0.1361(4) 0.0410(14) Uani 1 1 d . . . . .
H24 H -0.1436 0.6924 0.0832 0.049 Uiso 1 1 calc R U . . .
C20 C -0.2346(5) 0.7180(4) 0.4218(4) 0.0422(14) Uani 1 1 d . . . . .
H20 H -0.1535 0.6971 0.4450 0.051 Uiso 1 1 calc R U . . .
C42 C 0.6116(5) 0.5785(4) -0.0293(4) 0.0440(15) Uani 1 1 d . . . . .
H42 H 0.6607 0.5076 -0.0394 0.053 Uiso 1 1 calc R U . . .
C47 C 0.3670(6) 0.9705(4) 0.0608(4) 0.0517(16) Uani 1 1 d . . . . .
H47 H 0.4344 0.9643 0.0997 0.062 Uiso 1 1 calc R U . . .
C17 C -0.4734(5) 0.7797(4) 0.3541(4) 0.0484(16) Uani 1 1 d . . . . .
H17 H -0.5553 0.8008 0.3329 0.058 Uiso 1 1 calc R U . . .
C37 C 0.3653(5) 0.8695(5) -0.3833(4) 0.0512(16) Uani 1 1 d . . . . .
H37 H 0.4144 0.8995 -0.4290 0.061 Uiso 1 1 calc R U . . .
C16 C -0.4001(5) 0.6681(4) 0.3844(4) 0.0388(13) Uani 1 1 d . . . . .
H16 H -0.4312 0.6130 0.3807 0.047 Uiso 1 1 calc R U . . .
C38 C 0.3696(5) 0.8683(4) -0.2803(4) 0.0435(14) Uani 1 1 d . . . . .
H38 H 0.4195 0.8998 -0.2559 0.052 Uiso 1 1 calc R U . . .
C50 C 0.1647(6) 0.9884(4) -0.0551(4) 0.0494(16) Uani 1 1 d . . . . .
H50 H 0.0972 0.9953 -0.0943 0.059 Uiso 1 1 calc R U . . .
C5 C -0.0704(5) 0.0552(4) 0.7251(4) 0.0473(16) Uani 1 1 d . . . . .
H5 H -0.0635 -0.0124 0.7691 0.057 Uiso 1 1 calc R U . . .
C36 C 0.2879(6) 0.8264(5) -0.4205(4) 0.0508(17) Uani 1 1 d . . . . .
H36 H 0.2833 0.8295 -0.4913 0.061 Uiso 1 1 calc R U . . .
C48 C 0.2622(6) 1.0579(4) 0.0549(4) 0.0525(16) Uani 1 1 d . . . . .
H48 H 0.2582 1.1142 0.0890 0.063 Uiso 1 1 calc R U . . .
C19 C -0.3063(6) 0.8289(5) 0.3896(5) 0.0518(17) Uani 1 1 d . . . . .
H19 H -0.2741 0.8838 0.3909 0.062 Uiso 1 1 calc R U . . .
C49 C 0.1595(6) 1.0689(4) 0.0007(4) 0.0548(18) Uani 1 1 d . . . . .
H49 H 0.0866 1.1300 0.0011 0.066 Uiso 1 1 calc R U . . .
C18 C -0.4238(6) 0.8578(4) 0.3560(5) 0.0512(17) Uani 1 1 d . . . . .
H18 H -0.4717 0.9330 0.3336 0.061 Uiso 1 1 calc R U . . .
Cl1 Cl 0.2889(2) 0.25295(16) 0.22596(16) 0.0893(6) Uani 1 1 d . . . . .
Cl2 Cl 0.2511(3) 0.07302(17) 0.36833(19) 0.1106(8) Uani 1 1 d . . . . .
C53 C 0.2235(11) 0.2057(8) 0.3281(7) 0.171(5) Uani 1 1 d . . . . .
H53A H 0.1348 0.2422 0.3161 0.205 Uiso 1 1 calc R U . . .
H53B H 0.2440 0.2319 0.3854 0.205 Uiso 1 1 calc R U . . .


_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
N3 C21 1.370(6) . ?
N3 C14 1.406(6) . ?
N3 C15 1.441(6) . ?
N6 C21 1.336(6) . ?
N6 C1 1.391(6) . ?
N6 H6 0.8800 . ?
C33 C28 1.388(8) . ?
C33 C32 1.393(6) . ?
C33 H33 0.9500 . ?
C1 C14 1.359(6) . ?
C1 C2 1.431(6) . ?
C41 C42 1.345(7) . ?
C41 C40 1.402(6) . ?
C41 H41 0.9500 . ?
C51 C50 1.355(7) . ?
C51 C46 1.426(8) . ?
C51 C52 1.563(7) . ?
C28 C29 1.401(8) . ?
C28 C25 1.493(6) . ?
C8 C9 1.390(7) . ?
C8 C13 1.427(6) . ?
C8 C7 1.472(6) . ?
C23 C22 1.362(7) . ?
C23 C24 1.380(7) . ?
C23 H23 0.9500 . ?
C52 C40 1.478(7) . ?
C52 C32 1.514(8) . ?
C52 C39 1.532(6) . ?
C45 C44 1.361(7) . ?
C45 C40 1.431(8) . ?
C45 C46 1.465(6) . ?
C25 C24 1.381(7) . ?
C25 C26 1.390(7) . ?
C31 C30 1.373(9) . ?
C31 C32 1.415(8) . ?
C31 C34 1.470(6) . ?
C21 C22 1.484(6) . ?
C15 C20 1.376(8) . ?
C15 C16 1.382(8) . ?
C29 C30 1.394(7) . ?
C29 H29 0.9500 . ?
C13 C12 1.410(7) . ?
C13 C14 1.434(6) . ?
C7 C6 1.409(7) . ?
C7 C2 1.419(7) . ?
C22 C27 1.391(7) . ?
C2 C3 1.395(7) . ?
C34 C35 1.383(7) . ?
C34 C39 1.428(8) . ?
C6 C5 1.361(7) . ?
C6 H6A 0.9500 . ?
C3 C4 1.377(7) . ?
C3 H3 0.9500 . ?
C46 C47 1.411(8) . ?
C27 C26 1.403(6) . ?
C27 H27 0.9500 . ?
C11 C12 1.364(7) . ?
C11 C10 1.397(7) . ?
C11 H11 0.9500 . ?
C26 H26 0.9500 . ?
C44 C43 1.388(8) . ?
C44 H44 0.9500 . ?
C43 C42 1.407(9) . ?
C43 H43 0.9500 . ?
C10 C9 1.362(7) . ?
C10 H10 0.9500 . ?
C35 C36 1.388(8) . ?
C35 H35 0.9500 . ?
C39 C38 1.369(7) . ?
C30 H30 0.9500 . ?
C9 H9 0.9500 . ?
C12 H12 0.9500 . ?
C4 C5 1.414(8) . ?
C4 H4 0.9500 . ?
C24 H24 0.9500 . ?
C20 C19 1.404(7) . ?
C20 H20 0.9500 . ?
C42 H42 0.9500 . ?
C47 C48 1.354(8) . ?
C47 H47 0.9500 . ?
C17 C18 1.382(9) . ?
C17 C16 1.413(7) . ?
C17 H17 0.9500 . ?
C37 C38 1.387(8) . ?
C37 C36 1.413(10) . ?
C37 H37 0.9500 . ?
C16 H16 0.9500 . ?
C38 H38 0.9500 . ?
C50 C49 1.426(9) . ?
C50 H50 0.9500 . ?
C5 H5 0.9500 . ?
C36 H36 0.9500 . ?
C48 C49 1.402(10) . ?
C48 H48 0.9500 . ?
C19 C18 1.378(9) . ?
C19 H19 0.9500 . ?
C49 H49 0.9500 . ?
C18 H18 0.9500 . ?
Cl1 C53 1.660(9) . ?
Cl2 C53 1.661(10) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?

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
C21 N3 C14 106.8(4) . . ?
C21 N3 C15 124.3(4) . . ?
C14 N3 C15 128.8(4) . . ?
C21 N6 C1 104.7(4) . . ?
C21 N6 H6 127.6 . . ?
C1 N6 H6 127.6 . . ?
C28 C33 C32 119.9(5) . . ?
C28 C33 H33 120.1 . . ?
C32 C33 H33 120.1 . . ?
C14 C1 N6 111.4(4) . . ?
C14 C1 C2 122.9(4) . . ?
N6 C1 C2 125.6(4) . . ?
C42 C41 C40 120.7(5) . . ?
C42 C41 H41 119.7 . . ?
C40 C41 H41 119.7 . . ?
C50 C51 C46 123.0(6) . . ?
C50 C51 C52 129.0(6) . . ?
C46 C51 C52 108.0(4) . . ?
C33 C28 C29 119.5(4) . . ?
C33 C28 C25 121.7(5) . . ?
C29 C28 C25 118.8(5) . . ?
C9 C8 C13 117.8(4) . . ?
C9 C8 C7 121.6(4) . . ?
C13 C8 C7 120.5(4) . . ?
C22 C23 C24 121.1(5) . . ?
C22 C23 H23 119.5 . . ?
C24 C23 H23 119.5 . . ?
C40 C52 C32 115.3(4) . . ?
C40 C52 C39 110.3(4) . . ?
C32 C52 C39 102.0(4) . . ?
C40 C52 C51 102.0(4) . . ?
C32 C52 C51 113.1(4) . . ?
C39 C52 C51 114.7(4) . . ?
C44 C45 C40 120.1(5) . . ?
C44 C45 C46 133.8(6) . . ?
C40 C45 C46 106.1(4) . . ?
C24 C25 C26 118.9(4) . . ?
C24 C25 C28 120.1(4) . . ?
C26 C25 C28 120.9(4) . . ?
C30 C31 C32 120.8(4) . . ?
C30 C31 C34 131.5(5) . . ?
C32 C31 C34 107.7(5) . . ?
N6 C21 N3 111.7(4) . . ?
N6 C21 C22 122.4(4) . . ?
N3 C21 C22 125.9(4) . . ?
C20 C15 C16 121.3(4) . . ?
C20 C15 N3 119.2(5) . . ?
C16 C15 N3 119.3(5) . . ?
C30 C29 C28 121.3(6) . . ?
C30 C29 H29 119.4 . . ?
C28 C29 H29 119.4 . . ?
C12 C13 C8 118.3(4) . . ?
C12 C13 C14 125.5(4) . . ?
C8 C13 C14 115.9(4) . . ?
C6 C7 C2 116.4(4) . . ?
C6 C7 C8 122.6(4) . . ?
C2 C7 C8 120.9(4) . . ?
C23 C22 C27 119.9(4) . . ?
C23 C22 C21 121.7(5) . . ?
C27 C22 C21 118.3(4) . . ?
C3 C2 C7 120.8(4) . . ?
C3 C2 C1 122.8(4) . . ?
C7 C2 C1 116.2(4) . . ?
C33 C32 C31 119.7(5) . . ?
C33 C32 C52 128.8(5) . . ?
C31 C32 C52 111.5(4) . . ?
C41 C40 C45 118.4(5) . . ?
C41 C40 C52 128.4(5) . . ?
C45 C40 C52 113.1(4) . . ?
C35 C34 C39 120.2(5) . . ?
C35 C34 C31 130.7(6) . . ?
C39 C34 C31 109.1(4) . . ?
C5 C6 C7 122.2(5) . . ?
C5 C6 H6A 118.9 . . ?
C7 C6 H6A 118.9 . . ?
C1 C14 N3 105.3(4) . . ?
C1 C14 C13 123.4(4) . . ?
N3 C14 C13 131.3(4) . . ?
C4 C3 C2 121.3(5) . . ?
C4 C3 H3 119.4 . . ?
C2 C3 H3 119.4 . . ?
C47 C46 C51 118.9(5) . . ?
C47 C46 C45 130.4(5) . . ?
C51 C46 C45 110.7(5) . . ?
C22 C27 C26 119.2(4) . . ?
C22 C27 H27 120.4 . . ?
C26 C27 H27 120.4 . . ?
C12 C11 C10 120.1(5) . . ?
C12 C11 H11 120.0 . . ?
C10 C11 H11 120.0 . . ?
C25 C26 C27 120.4(5) . . ?
C25 C26 H26 119.8 . . ?
C27 C26 H26 119.8 . . ?
C45 C44 C43 120.3(6) . . ?
C45 C44 H44 119.8 . . ?
C43 C44 H44 119.8 . . ?
C44 C43 C42 119.7(5) . . ?
C44 C43 H43 120.2 . . ?
C42 C43 H43 120.2 . . ?
C9 C10 C11 119.3(4) . . ?
C9 C10 H10 120.4 . . ?
C11 C10 H10 120.4 . . ?
C34 C35 C36 119.4(6) . . ?
C34 C35 H35 120.3 . . ?
C36 C35 H35 120.3 . . ?
C38 C39 C34 120.0(5) . . ?
C38 C39 C52 130.3(6) . . ?
C34 C39 C52 109.5(4) . . ?
C31 C30 C29 119.0(5) . . ?
C31 C30 H30 120.5 . . ?
C29 C30 H30 120.5 . . ?
C10 C9 C8 122.9(5) . . ?
C10 C9 H9 118.6 . . ?
C8 C9 H9 118.6 . . ?
C11 C12 C13 121.4(5) . . ?
C11 C12 H12 119.3 . . ?
C13 C12 H12 119.3 . . ?
C3 C4 C5 118.1(5) . . ?
C3 C4 H4 120.9 . . ?
C5 C4 H4 120.9 . . ?
C23 C24 C25 120.5(5) . . ?
C23 C24 H24 119.8 . . ?
C25 C24 H24 119.8 . . ?
C15 C20 C19 119.4(5) . . ?
C15 C20 H20 120.3 . . ?
C19 C20 H20 120.3 . . ?
C41 C42 C43 120.8(5) . . ?
C41 C42 H42 119.6 . . ?
C43 C42 H42 119.6 . . ?
C48 C47 C46 118.3(6) . . ?
C48 C47 H47 120.8 . . ?
C46 C47 H47 120.8 . . ?
C18 C17 C16 118.8(6) . . ?
C18 C17 H17 120.6 . . ?
C16 C17 H17 120.6 . . ?
C38 C37 C36 120.2(5) . . ?
C38 C37 H37 119.9 . . ?
C36 C37 H37 119.9 . . ?
C15 C16 C17 119.4(6) . . ?
C15 C16 H16 120.3 . . ?
C17 C16 H16 120.3 . . ?
C39 C38 C37 120.0(6) . . ?
C39 C38 H38 120.0 . . ?
C37 C38 H38 120.0 . . ?
C51 C50 C49 117.1(6) . . ?
C51 C50 H50 121.4 . . ?
C49 C50 H50 121.4 . . ?
C6 C5 C4 120.8(5) . . ?
C6 C5 H5 119.6 . . ?
C4 C5 H5 119.6 . . ?
C35 C36 C37 120.2(5) . . ?
C35 C36 H36 119.9 . . ?
C37 C36 H36 119.9 . . ?
C47 C48 C49 122.8(6) . . ?
C47 C48 H48 118.6 . . ?
C49 C48 H48 118.6 . . ?
C18 C19 C20 119.6(6) . . ?
C18 C19 H19 120.2 . . ?
C20 C19 H19 120.2 . . ?
C48 C49 C50 119.9(5) . . ?
C48 C49 H49 120.1 . . ?
C50 C49 H49 120.1 . . ?
C19 C18 C17 121.4(5) . . ?
C19 C18 H18 119.3 . . ?
C17 C18 H18 119.3 . . ?
Cl1 C53 Cl2 121.8(6) . . ?
Cl1 C53 H53A 106.9 . . ?
Cl2 C53 H53A 106.9 . . ?
Cl1 C53 H53B 106.9 . . ?
Cl2 C53 H53B 106.9 . . ?
H53A C53 H53B 106.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C21 N6 C1 C14 -4.2(6) . . . . ?
C21 N6 C1 C2 179.4(5) . . . . ?
C32 C33 C28 C29 0.9(7) . . . . ?
C32 C33 C28 C25 -179.4(4) . . . . ?
C50 C51 C52 C40 -174.5(5) . . . . ?
C46 C51 C52 C40 2.8(5) . . . . ?
C50 C51 C52 C32 -50.0(6) . . . . ?
C46 C51 C52 C32 127.3(4) . . . . ?
C50 C51 C52 C39 66.4(7) . . . . ?
C46 C51 C52 C39 -116.4(5) . . . . ?
C33 C28 C25 C24 129.6(6) . . . . ?
C29 C28 C25 C24 -50.7(7) . . . . ?
C33 C28 C25 C26 -50.9(7) . . . . ?
C29 C28 C25 C26 128.8(6) . . . . ?
C1 N6 C21 N3 3.3(6) . . . . ?
C1 N6 C21 C22 -176.8(5) . . . . ?
C14 N3 C21 N6 -1.3(6) . . . . ?
C15 N3 C21 N6 176.0(5) . . . . ?
C14 N3 C21 C22 178.8(5) . . . . ?
C15 N3 C21 C22 -3.8(9) . . . . ?
C21 N3 C15 C20 -60.6(7) . . . . ?
C14 N3 C15 C20 116.2(6) . . . . ?
C21 N3 C15 C16 114.6(6) . . . . ?
C14 N3 C15 C16 -68.7(7) . . . . ?
C33 C28 C29 C30 0.4(7) . . . . ?
C25 C28 C29 C30 -179.3(4) . . . . ?
C9 C8 C13 C12 6.1(8) . . . . ?
C7 C8 C13 C12 -177.8(5) . . . . ?
C9 C8 C13 C14 179.7(5) . . . . ?
C7 C8 C13 C14 -4.2(8) . . . . ?
C9 C8 C7 C6 -2.6(9) . . . . ?
C13 C8 C7 C6 -178.5(5) . . . . ?
C9 C8 C7 C2 -178.1(5) . . . . ?
C13 C8 C7 C2 6.0(8) . . . . ?
C24 C23 C22 C27 1.5(9) . . . . ?
C24 C23 C22 C21 -174.4(5) . . . . ?
N6 C21 C22 C23 139.3(6) . . . . ?
N3 C21 C22 C23 -40.9(8) . . . . ?
N6 C21 C22 C27 -36.7(8) . . . . ?
N3 C21 C22 C27 143.2(5) . . . . ?
C6 C7 C2 C3 3.5(8) . . . . ?
C8 C7 C2 C3 179.3(5) . . . . ?
C6 C7 C2 C1 179.4(5) . . . . ?
C8 C7 C2 C1 -4.9(8) . . . . ?
C14 C1 C2 C3 178.3(6) . . . . ?
N6 C1 C2 C3 -5.7(9) . . . . ?
C14 C1 C2 C7 2.5(8) . . . . ?
N6 C1 C2 C7 178.5(5) . . . . ?
C28 C33 C32 C31 -1.4(7) . . . . ?
C28 C33 C32 C52 -178.8(4) . . . . ?
C30 C31 C32 C33 0.6(7) . . . . ?
C34 C31 C32 C33 -179.3(4) . . . . ?
C30 C31 C32 C52 178.4(4) . . . . ?
C34 C31 C32 C52 -1.4(5) . . . . ?
C40 C52 C32 C33 61.5(7) . . . . ?
C39 C52 C32 C33 -179.0(4) . . . . ?
C51 C52 C32 C33 -55.3(6) . . . . ?
C40 C52 C32 C31 -116.1(5) . . . . ?
C39 C52 C32 C31 3.4(5) . . . . ?
C51 C52 C32 C31 127.1(4) . . . . ?
C42 C41 C40 C45 -0.8(7) . . . . ?
C42 C41 C40 C52 176.8(5) . . . . ?
C44 C45 C40 C41 1.6(7) . . . . ?
C46 C45 C40 C41 -178.3(4) . . . . ?
C44 C45 C40 C52 -176.4(4) . . . . ?
C46 C45 C40 C52 3.7(5) . . . . ?
C32 C52 C40 C41 55.3(6) . . . . ?
C39 C52 C40 C41 -59.5(7) . . . . ?
C51 C52 C40 C41 178.3(4) . . . . ?
C32 C52 C40 C45 -126.9(5) . . . . ?
C39 C52 C40 C45 118.2(5) . . . . ?
C51 C52 C40 C45 -4.0(5) . . . . ?
C30 C31 C34 C35 -3.3(9) . . . . ?
C32 C31 C34 C35 176.5(5) . . . . ?
C30 C31 C34 C39 178.8(5) . . . . ?
C32 C31 C34 C39 -1.4(5) . . . . ?
C2 C7 C6 C5 -4.5(9) . . . . ?
C8 C7 C6 C5 179.8(6) . . . . ?
N6 C1 C14 N3 3.4(6) . . . . ?
C2 C1 C14 N3 179.9(5) . . . . ?
N6 C1 C14 C13 -177.6(5) . . . . ?
C2 C1 C14 C13 -1.1(9) . . . . ?
C21 N3 C14 C1 -1.3(6) . . . . ?
C15 N3 C14 C1 -178.5(5) . . . . ?
C21 N3 C14 C13 179.8(6) . . . . ?
C15 N3 C14 C13 2.6(10) . . . . ?
C12 C13 C14 C1 175.0(6) . . . . ?
C8 C13 C14 C1 1.9(8) . . . . ?
C12 C13 C14 N3 -6.3(10) . . . . ?
C8 C13 C14 N3 -179.4(5) . . . . ?
C7 C2 C3 C4 -4.1(9) . . . . ?
C1 C2 C3 C4 -179.6(6) . . . . ?
C50 C51 C46 C47 -0.8(7) . . . . ?
C52 C51 C46 C47 -178.3(4) . . . . ?
C50 C51 C46 C45 176.7(5) . . . . ?
C52 C51 C46 C45 -0.8(5) . . . . ?
C44 C45 C46 C47 -4.4(9) . . . . ?
C40 C45 C46 C47 175.5(5) . . . . ?
C44 C45 C46 C51 178.4(5) . . . . ?
C40 C45 C46 C51 -1.7(5) . . . . ?
C23 C22 C27 C26 -1.4(8) . . . . ?
C21 C22 C27 C26 174.6(5) . . . . ?
C24 C25 C26 C27 2.7(8) . . . . ?
C28 C25 C26 C27 -176.8(5) . . . . ?
C22 C27 C26 C25 -0.7(8) . . . . ?
C40 C45 C44 C43 -1.4(7) . . . . ?
C46 C45 C44 C43 178.6(5) . . . . ?
C45 C44 C43 C42 0.3(8) . . . . ?
C12 C11 C10 C9 -2.4(9) . . . . ?
C39 C34 C35 C36 -0.3(7) . . . . ?
C31 C34 C35 C36 -178.0(5) . . . . ?
C35 C34 C39 C38 0.5(7) . . . . ?
C31 C34 C39 C38 178.7(4) . . . . ?
C35 C34 C39 C52 -174.5(4) . . . . ?
C31 C34 C39 C52 3.7(5) . . . . ?
C40 C52 C39 C38 -55.6(7) . . . . ?
C32 C52 C39 C38 -178.6(5) . . . . ?
C51 C52 C39 C38 58.8(7) . . . . ?
C40 C52 C39 C34 118.8(5) . . . . ?
C32 C52 C39 C34 -4.2(5) . . . . ?
C51 C52 C39 C34 -126.8(5) . . . . ?
C32 C31 C30 C29 0.7(7) . . . . ?
C34 C31 C30 C29 -179.5(5) . . . . ?
C28 C29 C30 C31 -1.2(7) . . . . ?
C11 C10 C9 C8 3.7(9) . . . . ?
C13 C8 C9 C10 -5.6(9) . . . . ?
C7 C8 C9 C10 178.4(6) . . . . ?
C10 C11 C12 C13 3.2(9) . . . . ?
C8 C13 C12 C11 -5.1(9) . . . . ?
C14 C13 C12 C11 -178.1(6) . . . . ?
C2 C3 C4 C5 5.1(10) . . . . ?
C22 C23 C24 C25 0.5(9) . . . . ?
C26 C25 C24 C23 -2.6(8) . . . . ?
C28 C25 C24 C23 176.9(5) . . . . ?
C16 C15 C20 C19 1.0(8) . . . . ?
N3 C15 C20 C19 176.0(5) . . . . ?
C40 C41 C42 C43 -0.2(7) . . . . ?
C44 C43 C42 C41 0.5(8) . . . . ?
C51 C46 C47 C48 0.2(7) . . . . ?
C45 C46 C47 C48 -176.8(5) . . . . ?
C20 C15 C16 C17 -2.5(7) . . . . ?
N3 C15 C16 C17 -177.5(4) . . . . ?
C18 C17 C16 C15 3.0(8) . . . . ?
C34 C39 C38 C37 -1.5(7) . . . . ?
C52 C39 C38 C37 172.3(5) . . . . ?
C36 C37 C38 C39 2.3(8) . . . . ?
C46 C51 C50 C49 -0.3(8) . . . . ?
C52 C51 C50 C49 176.6(5) . . . . ?
C7 C6 C5 C4 5.8(10) . . . . ?
C3 C4 C5 C6 -6.0(10) . . . . ?
C34 C35 C36 C37 1.0(8) . . . . ?
C38 C37 C36 C35 -2.0(8) . . . . ?
C46 C47 C48 C49 1.7(8) . . . . ?
C15 C20 C19 C18 -0.1(9) . . . . ?
C47 C48 C49 C50 -3.0(9) . . . . ?
C51 C50 C49 C48 2.2(8) . . . . ?
C20 C19 C18 C17 0.6(9) . . . . ?
C16 C17 C18 C19 -2.1(9) . . . . ?

_refine_diff_density_max         1.028
_refine_diff_density_min         -0.811
_refine_diff_density_rms         0.134


_chemical_properties_physical    Light-sensitive
_exptl_crystal_preparation       Luminescent
