# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_ic18894
_database_code_depnum_ccdc_archive 'CCDC 2206984'
loop_
_audit_author_name
_audit_author_address
'Yi-Hung Liu'
;Instrumentation Center, National Taiwan University
Taiwan
;
_audit_update_record             
;
2022-09-13 deposited with the CCDC.	2022-11-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C56 H37 Cl2 N5'
_chemical_formula_weight         850.81

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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'

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

_cell_length_a                   16.6376(6)
_cell_length_b                   19.3882(7)
_cell_length_c                   13.5075(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 102.484(4)
_cell_angle_gamma                90.00
_cell_volume                     4254.1(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    6648
_cell_measurement_theta_min      3.3440
_cell_measurement_theta_max      76.7370

_exptl_crystal_description       prism
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.328
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1768
_exptl_absorpt_coefficient_mu    1.730
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.88409
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
; 
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015) 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.2496
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            19842
_diffrn_reflns_av_R_equivalents  0.0371
_diffrn_reflns_av_sigmaI/netI    0.0401
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.55
_diffrn_reflns_theta_max         68.00
_reflns_number_total             7748
_reflns_number_gt                5808
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0764P)²+1.5250P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7748
_refine_ls_number_parameters     568
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0709
_refine_ls_R_factor_gt           0.0514
_refine_ls_wR_factor_ref         0.1506
_refine_ls_wR_factor_gt          0.1349
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.001

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.81679(11) 0.42487(10) 0.23274(14) 0.0317(4) Uani 1 1 d . . .
N2 N 0.81785(12) 0.42881(11) 0.06639(15) 0.0356(5) Uani 1 1 d . . .
N3 N 0.51316(11) 0.42278(9) 0.17235(14) 0.0276(4) Uani 1 1 d . . .
N4 N 0.34670(12) 0.63259(10) 0.32252(14) 0.0307(4) Uani 1 1 d . . .
N5 N 0.27222(12) 0.22743(10) 0.18678(15) 0.0348(4) Uani 1 1 d . . .
C1 C 0.73512(13) 0.42226(11) 0.18147(17) 0.0288(5) Uani 1 1 d . . .
C2 C 0.66222(14) 0.42025(11) 0.21584(16) 0.0285(5) Uani 1 1 d . . .
H2A H 0.6617 0.4181 0.2860 0.034 Uiso 1 1 calc R . .
C3 C 0.59043(13) 0.42166(11) 0.14170(17) 0.0280(5) Uani 1 1 d . . .
C4 C 0.59058(14) 0.42432(13) 0.03872(17) 0.0342(5) Uani 1 1 d . . .
H4A H 0.5397 0.4250 -0.0095 0.041 Uiso 1 1 calc R . .
C5 C 0.66318(15) 0.42600(13) 0.00553(18) 0.0370(5) Uani 1 1 d . . .
H5A H 0.6630 0.4278 -0.0648 0.044 Uiso 1 1 calc R . .
C6 C 0.73723(14) 0.42496(12) 0.07815(17) 0.0316(5) Uani 1 1 d . . .
C7 C 0.47962(13) 0.48057(12) 0.20817(15) 0.0274(5) Uani 1 1 d . . .
C8 C 0.51166(13) 0.54729(12) 0.22112(16) 0.0294(5) Uani 1 1 d . . .
H8A H 0.5632 0.5584 0.2056 0.035 Uiso 1 1 calc R . .
C9 C 0.46544(14) 0.59649(12) 0.25748(16) 0.0300(5) Uani 1 1 d . . .
H9A H 0.4850 0.6426 0.2658 0.036 Uiso 1 1 calc R . .
C10 C 0.39031(13) 0.57967(11) 0.28230(16) 0.0278(5) Uani 1 1 d . . .
C11 C 0.35875(13) 0.51337(11) 0.26965(15) 0.0271(5) Uani 1 1 d . . .
H11A H 0.3079 0.5024 0.2872 0.032 Uiso 1 1 calc R . .
C12 C 0.40322(13) 0.46286(11) 0.23049(15) 0.0262(4) Uani 1 1 d . . .
C13 C 0.38991(13) 0.39033(11) 0.20565(16) 0.0266(4) Uani 1 1 d . . .
C14 C 0.32792(13) 0.34326(12) 0.21021(17) 0.0302(5) Uani 1 1 d . . .
H14A H 0.2807 0.3571 0.2340 0.036 Uiso 1 1 calc R . .
C15 C 0.33582(14) 0.27613(12) 0.17983(18) 0.0324(5) Uani 1 1 d . . .
C16 C 0.40451(14) 0.25515(12) 0.14384(18) 0.0334(5) Uani 1 1 d . . .
H16A H 0.4080 0.2088 0.1225 0.040 Uiso 1 1 calc R . .
C17 C 0.46763(14) 0.30053(12) 0.13857(17) 0.0312(5) Uani 1 1 d . . .
H17A H 0.5146 0.2862 0.1146 0.037 Uiso 1 1 calc R . .
C18 C 0.45953(13) 0.36792(11) 0.16980(16) 0.0276(5) Uani 1 1 d . . .
C19 C 0.37517(15) 0.66561(11) 0.41515(17) 0.0318(5) Uani 1 1 d . . .
C20 C 0.44779(16) 0.65436(13) 0.48674(18) 0.0369(5) Uani 1 1 d . . .
H20A H 0.4880 0.6224 0.4749 0.044 Uiso 1 1 calc R . .
C21 C 0.45894(19) 0.69198(14) 0.5762(2) 0.0482(7) Uani 1 1 d . . .
H21A H 0.5078 0.6857 0.6268 0.058 Uiso 1 1 calc R . .
C22 C 0.3999(2) 0.73862(15) 0.5932(2) 0.0562(8) Uani 1 1 d . . .
H22A H 0.4090 0.7631 0.6556 0.067 Uiso 1 1 calc R . .
C23 C 0.3281(2) 0.75024(14) 0.5216(2) 0.0483(7) Uani 1 1 d . . .
H23A H 0.2883 0.7822 0.5343 0.058 Uiso 1 1 calc R . .
C24 C 0.31558(16) 0.71396(12) 0.43032(18) 0.0356(5) Uani 1 1 d . . .
C25 C 0.24852(15) 0.71033(11) 0.34269(18) 0.0334(5) Uani 1 1 d . . .
C26 C 0.17226(17) 0.74320(13) 0.3146(2) 0.0423(6) Uani 1 1 d . . .
H26A H 0.1573 0.7783 0.3561 0.051 Uiso 1 1 calc R . .
C27 C 0.11905(16) 0.72406(14) 0.2258(2) 0.0458(6) Uani 1 1 d . . .
H27A H 0.0666 0.7455 0.2072 0.055 Uiso 1 1 calc R . .
C28 C 0.14124(16) 0.67350(14) 0.1628(2) 0.0429(6) Uani 1 1 d . . .
H28A H 0.1040 0.6620 0.1013 0.051 Uiso 1 1 calc R . .
C29 C 0.21581(15) 0.64007(13) 0.18805(18) 0.0346(5) Uani 1 1 d . . .
H29A H 0.2304 0.6055 0.1453 0.042 Uiso 1 1 calc R . .
C30 C 0.26924(14) 0.65867(11) 0.27853(17) 0.0294(5) Uani 1 1 d . . .
C31 C 0.19159(15) 0.23030(13) 0.1296(2) 0.0389(6) Uani 1 1 d . . .
C32 C 0.16200(18) 0.26710(15) 0.0410(2) 0.0549(8) Uani 1 1 d . . .
H32A H 0.1972 0.2954 0.0116 0.066 Uiso 1 1 calc R . .
C33 C 0.07896(19) 0.26069(18) -0.0026(3) 0.0692(10) Uani 1 1 d . . .
H33A H 0.0568 0.2851 -0.0633 0.083 Uiso 1 1 calc R . .
C34 C 0.02741(19) 0.21944(18) 0.0405(3) 0.0681(10) Uani 1 1 d . . .
H34A H -0.0293 0.2165 0.0088 0.082 Uiso 1 1 calc R . .
C35 C 0.05699(16) 0.18258(15) 0.1283(2) 0.0505(7) Uani 1 1 d . . .
H35A H 0.0214 0.1543 0.1570 0.061 Uiso 1 1 calc R . .
C36 C 0.14066(15) 0.18791(12) 0.1740(2) 0.0388(6) Uani 1 1 d . . .
C37 C 0.19257(15) 0.15845(12) 0.26359(18) 0.0343(5) Uani 1 1 d . . .
C38 C 0.17883(17) 0.11330(13) 0.33879(19) 0.0400(6) Uani 1 1 d . . .
H38A H 0.1254 0.0950 0.3361 0.048 Uiso 1 1 calc R . .
C39 C 0.24380(19) 0.09555(14) 0.41715(19) 0.0446(6) Uani 1 1 d . . .
H39A H 0.2351 0.0645 0.4682 0.053 Uiso 1 1 calc R . .
C40 C 0.32189(18) 0.12292(14) 0.42170(19) 0.0434(6) Uani 1 1 d . . .
H40A H 0.3655 0.1101 0.4764 0.052 Uiso 1 1 calc R . .
C41 C 0.33804(16) 0.16817(13) 0.34930(19) 0.0380(6) Uani 1 1 d . . .
H41A H 0.3914 0.1870 0.3536 0.046 Uiso 1 1 calc R . .
C42 C 0.27258(14) 0.18481(11) 0.26992(17) 0.0316(5) Uani 1 1 d . . .
C43 C 0.84179(14) 0.43584(13) 0.34001(18) 0.0332(5) Uani 1 1 d . . .
C44 C 0.82419(16) 0.38698(15) 0.4063(2) 0.0431(6) Uani 1 1 d . . .
H44A H 0.7977 0.3451 0.3816 0.052 Uiso 1 1 calc R . .
C45 C 0.84585(18) 0.39994(17) 0.5099(2) 0.0542(8) Uani 1 1 d . . .
H45A H 0.8338 0.3666 0.5561 0.065 Uiso 1 1 calc R . .
C46 C 0.88442(19) 0.46029(18) 0.5465(2) 0.0559(8) Uani 1 1 d . . .
H46A H 0.8988 0.4685 0.6175 0.067 Uiso 1 1 calc R . .
C47 C 0.90220(18) 0.50901(16) 0.4797(2) 0.0506(7) Uani 1 1 d . . .
H47A H 0.9292 0.5507 0.5047 0.061 Uiso 1 1 calc R . .
C48 C 0.88070(15) 0.49712(14) 0.37610(19) 0.0392(6) Uani 1 1 d . . .
H48A H 0.8925 0.5307 0.3300 0.047 Uiso 1 1 calc R . .
C49 C 0.86305(14) 0.42937(12) 0.15961(19) 0.0337(5) Uani 1 1 d . . .
C50 C 0.95396(15) 0.43225(13) 0.1839(2) 0.0393(6) Uani 1 1 d . . .
C51 C 1.00010(17) 0.39126(14) 0.2601(3) 0.0505(7) Uani 1 1 d . . .
H51A H 0.9733 0.3622 0.2995 0.061 Uiso 1 1 calc R . .
C52 C 1.08525(18) 0.39305(16) 0.2782(3) 0.0672(10) Uani 1 1 d . . .
H52A H 1.1170 0.3649 0.3297 0.081 Uiso 1 1 calc R . .
C53 C 1.12394(18) 0.43584(17) 0.2210(3) 0.0739(12) Uani 1 1 d . . .
H53A H 1.1823 0.4369 0.2334 0.089 Uiso 1 1 calc R . .
C54 C 1.07840(19) 0.47699(18) 0.1463(3) 0.0663(10) Uani 1 1 d . . .
H54A H 1.1054 0.5067 0.1079 0.080 Uiso 1 1 calc R . .
C55 C 0.99357(17) 0.47498(15) 0.1274(2) 0.0500(7) Uani 1 1 d . . .
H55A H 0.9622 0.5030 0.0754 0.060 Uiso 1 1 calc R . .
Cl1 Cl 0.30180(6) 0.37096(5) 0.45633(6) 0.0722(3) Uani 1 1 d . . .
Cl2 Cl 0.36743(8) 0.50325(5) 0.53598(6) 0.0834(3) Uani 1 1 d . . .
C56 C 0.3097(2) 0.43218(19) 0.5548(3) 0.0676(10) Uani 1 1 d . . .
H56A H 0.2538 0.4475 0.5591 0.081 Uiso 1 1 calc R . .
H56B H 0.3353 0.4101 0.6201 0.081 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 C49 1.380(3) . ?
N1 C1 1.386(3) . ?
N1 C43 1.434(3) . ?
N2 C49 1.320(3) . ?
N2 C6 1.386(3) . ?
N3 C18 1.384(3) . ?
N3 C7 1.385(3) . ?
N3 C3 1.433(3) . ?
N4 C30 1.392(3) . ?
N4 C19 1.394(3) . ?
N4 C10 1.430(3) . ?
N5 C42 1.393(3) . ?
N5 C31 1.397(3) . ?
N5 C15 1.436(3) . ?
C1 C2 1.390(3) . ?
C1 C6 1.405(3) . ?
C2 C3 1.383(3) . ?
C3 C4 1.392(3) . ?
C4 C5 1.377(3) . ?
C5 C6 1.399(3) . ?
C7 C8 1.396(3) . ?
C7 C12 1.411(3) . ?
C8 C9 1.381(3) . ?
C9 C10 1.401(3) . ?
C10 C11 1.385(3) . ?
C11 C12 1.398(3) . ?
C12 C13 1.452(3) . ?
C13 C14 1.388(3) . ?
C13 C18 1.417(3) . ?
C14 C15 1.380(3) . ?
C15 C16 1.396(3) . ?
C16 C17 1.384(3) . ?
C17 C18 1.389(3) . ?
C19 C20 1.392(3) . ?
C19 C24 1.411(3) . ?
C20 C21 1.389(4) . ?
C21 C22 1.391(4) . ?
C22 C23 1.383(4) . ?
C23 C24 1.395(3) . ?
C24 C25 1.442(4) . ?
C25 C26 1.397(3) . ?
C25 C30 1.415(3) . ?
C26 C27 1.378(4) . ?
C27 C28 1.399(4) . ?
C28 C29 1.376(4) . ?
C29 C30 1.394(3) . ?
C31 C32 1.388(4) . ?
C31 C36 1.404(4) . ?
C32 C33 1.385(4) . ?
C33 C34 1.389(5) . ?
C34 C35 1.382(4) . ?
C35 C36 1.399(4) . ?
C36 C37 1.444(4) . ?
C37 C38 1.397(4) . ?
C37 C42 1.411(3) . ?
C38 C39 1.383(4) . ?
C39 C40 1.392(4) . ?
C40 C41 1.383(4) . ?
C41 C42 1.391(3) . ?
C43 C44 1.378(3) . ?
C43 C48 1.390(3) . ?
C44 C45 1.390(4) . ?
C45 C46 1.374(5) . ?
C46 C47 1.382(4) . ?
C47 C48 1.386(4) . ?
C49 C50 1.478(3) . ?
C50 C55 1.386(4) . ?
C50 C51 1.392(4) . ?
C51 C52 1.385(4) . ?
C52 C53 1.383(5) . ?
C53 C54 1.378(5) . ?
C54 C55 1.379(4) . ?
Cl1 C56 1.766(4) . ?
Cl2 C56 1.730(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C49 N1 C1 106.42(19) . . ?
C49 N1 C43 128.97(19) . . ?
C1 N1 C43 123.30(19) . . ?
C49 N2 C6 104.90(19) . . ?
C18 N3 C7 108.91(17) . . ?
C18 N3 C3 126.51(18) . . ?
C7 N3 C3 124.58(18) . . ?
C30 N4 C19 108.65(19) . . ?
C30 N4 C10 126.68(18) . . ?
C19 N4 C10 124.66(19) . . ?
C42 N5 C31 107.80(19) . . ?
C42 N5 C15 124.59(19) . . ?
C31 N5 C15 124.8(2) . . ?
N1 C1 C2 131.8(2) . . ?
N1 C1 C6 105.24(19) . . ?
C2 C1 C6 123.0(2) . . ?
C3 C2 C1 115.9(2) . . ?
C2 C3 C4 122.4(2) . . ?
C2 C3 N3 118.64(19) . . ?
C4 C3 N3 118.89(19) . . ?
C5 C4 C3 121.1(2) . . ?
C4 C5 C6 118.2(2) . . ?
N2 C6 C5 130.2(2) . . ?
N2 C6 C1 110.4(2) . . ?
C5 C6 C1 119.3(2) . . ?
N3 C7 C8 128.5(2) . . ?
N3 C7 C12 109.12(19) . . ?
C8 C7 C12 122.4(2) . . ?
C9 C8 C7 117.3(2) . . ?
C8 C9 C10 121.3(2) . . ?
C11 C10 C9 121.4(2) . . ?
C11 C10 N4 120.2(2) . . ?
C9 C10 N4 118.4(2) . . ?
C10 C11 C12 118.6(2) . . ?
C11 C12 C7 119.0(2) . . ?
C11 C12 C13 134.4(2) . . ?
C7 C12 C13 106.61(19) . . ?
C14 C13 C18 118.9(2) . . ?
C14 C13 C12 134.8(2) . . ?
C18 C13 C12 106.31(19) . . ?
C15 C14 C13 119.2(2) . . ?
C14 C15 C16 121.1(2) . . ?
C14 C15 N5 118.8(2) . . ?
C16 C15 N5 120.1(2) . . ?
C17 C16 C15 121.4(2) . . ?
C16 C17 C18 117.3(2) . . ?
N3 C18 C17 128.8(2) . . ?
N3 C18 C13 109.04(19) . . ?
C17 C18 C13 122.2(2) . . ?
C20 C19 N4 128.8(2) . . ?
C20 C19 C24 122.3(2) . . ?
N4 C19 C24 108.8(2) . . ?
C21 C20 C19 117.0(2) . . ?
C20 C21 C22 121.2(3) . . ?
C23 C22 C21 121.6(3) . . ?
C22 C23 C24 118.5(3) . . ?
C23 C24 C19 119.2(2) . . ?
C23 C24 C25 133.7(2) . . ?
C19 C24 C25 107.0(2) . . ?
C26 C25 C30 118.9(2) . . ?
C26 C25 C24 134.2(2) . . ?
C30 C25 C24 106.8(2) . . ?
C27 C26 C25 119.2(2) . . ?
C26 C27 C28 120.9(2) . . ?
C29 C28 C27 121.5(2) . . ?
C28 C29 C30 117.7(2) . . ?
N4 C30 C29 129.5(2) . . ?
N4 C30 C25 108.7(2) . . ?
C29 C30 C25 121.8(2) . . ?
C32 C31 N5 128.0(2) . . ?
C32 C31 C36 122.3(2) . . ?
N5 C31 C36 109.7(2) . . ?
C33 C32 C31 117.1(3) . . ?
C32 C33 C34 121.5(3) . . ?
C35 C34 C33 121.3(3) . . ?
C34 C35 C36 118.4(3) . . ?
C35 C36 C31 119.3(2) . . ?
C35 C36 C37 134.3(2) . . ?
C31 C36 C37 106.4(2) . . ?
C38 C37 C42 118.9(2) . . ?
C38 C37 C36 134.1(2) . . ?
C42 C37 C36 107.0(2) . . ?
C39 C38 C37 119.3(2) . . ?
C38 C39 C40 120.4(2) . . ?
C41 C40 C39 122.2(2) . . ?
C40 C41 C42 116.9(2) . . ?
C41 C42 N5 128.7(2) . . ?
C41 C42 C37 122.3(2) . . ?
N5 C42 C37 109.0(2) . . ?
C44 C43 C48 120.5(2) . . ?
C44 C43 N1 119.9(2) . . ?
C48 C43 N1 119.5(2) . . ?
C43 C44 C45 119.0(3) . . ?
C46 C45 C44 121.0(3) . . ?
C45 C46 C47 119.7(3) . . ?
C46 C47 C48 120.0(3) . . ?
C47 C48 C43 119.7(2) . . ?
N2 C49 N1 113.0(2) . . ?
N2 C49 C50 123.8(2) . . ?
N1 C49 C50 123.1(2) . . ?
C55 C50 C51 119.8(2) . . ?
C55 C50 C49 119.1(2) . . ?
C51 C50 C49 121.1(2) . . ?
C52 C51 C50 119.7(3) . . ?
C51 C52 C53 119.9(3) . . ?
C54 C53 C52 120.5(3) . . ?
C53 C54 C55 119.9(3) . . ?
C54 C55 C50 120.3(3) . . ?
Cl2 C56 Cl1 112.19(17) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        68.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.527
_refine_diff_density_min         -0.568
_refine_diff_density_rms         0.047
####################################################################### 
# 
# 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_ic19209
_database_code_depnum_ccdc_archive 'CCDC 2206985'
loop_
_audit_author_name
_audit_author_address
'Yi-Hung Liu'
;Instrumentation Center, National Taiwan University
Taiwan
;
_audit_update_record             
;
2022-09-13 deposited with the CCDC.	2022-11-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C57 H39 N5 O'
_chemical_formula_weight         809.93

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   9.5409(6)
_cell_length_b                   12.4732(7)
_cell_length_c                   19.1087(7)
_cell_angle_alpha                106.064(4)
_cell_angle_beta                 91.848(4)
_cell_angle_gamma                104.015(5)
_cell_volume                     2108.1(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    4336
_cell_measurement_theta_min      3.3450
_cell_measurement_theta_max      28.2410

_exptl_crystal_description       plate
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.276
_exptl_crystal_F_000             848
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_exptl_absorpt_coefficient_mu    0.077
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.98521
_exptl_absorpt_correction_T_max  1.00000
_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   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.2496
_diffrn_reflns_number            13093
_diffrn_reflns_av_unetI/netI     0.0710
_diffrn_reflns_av_R_equivalents  0.0396
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.099
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             7393
_reflns_number_gt                4915
_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       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0427P)²] 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         7393
_refine_ls_number_parameters     597
_refine_ls_number_restraints     106
_refine_ls_R_factor_all          0.0874
_refine_ls_R_factor_gt           0.0492
_refine_ls_wR_factor_ref         0.1182
_refine_ls_wR_factor_gt          0.0963
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.022
_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
N1 N 0.07293(19) 0.33343(16) 0.88421(9) 0.0370(5) Uani 1 1 d . . . . .
N2 N 0.27607(17) 0.31546(14) 0.61374(8) 0.0263(4) Uani 1 1 d . . . . .
N3 N 0.77096(17) 0.67304(15) 0.73004(9) 0.0303(4) Uani 1 1 d . . . . .
N4 N 0.29287(17) 0.06021(14) 0.55674(9) 0.0289(4) Uani 1 1 d . . . . .
N5 N 0.20504(18) -0.05676(15) 0.44297(9) 0.0335(4) Uani 1 1 d . . . . .
C1 C 0.1430(3) 0.3043(2) 0.93884(11) 0.0407(6) Uani 1 1 d . . . . .
C2 C 0.2734(3) 0.2749(2) 0.93977(12) 0.0468(7) Uani 1 1 d . . . . .
H2A H 0.329429 0.271740 0.899385 0.056 Uiso 1 1 calc R U . . .
C3 C 0.3197(3) 0.2504(2) 1.00139(14) 0.0611(8) Uani 1 1 d . . . . .
H3A H 0.409135 0.230100 1.003604 0.073 Uiso 1 1 calc R U . . .
C4 C 0.2366(4) 0.2549(3) 1.06053(15) 0.0692(9) Uani 1 1 d . . . . .
H4A H 0.270432 0.237243 1.102221 0.083 Uiso 1 1 calc R U . . .
C5 C 0.1081(3) 0.2843(2) 1.05962(14) 0.0642(9) Uani 1 1 d . . . . .
H5A H 0.053093 0.287176 1.100369 0.077 Uiso 1 1 calc R U . . .
C6 C 0.0575(3) 0.3101(2) 0.99811(12) 0.0471(7) Uani 1 1 d . . . . .
C7 C -0.0685(3) 0.3445(2) 0.97850(12) 0.0478(7) Uani 1 1 d . . . . .
C8 C -0.1882(3) 0.3672(2) 1.01400(15) 0.0610(8) Uani 1 1 d . . . . .
H8A H -0.199419 0.358634 1.061536 0.073 Uiso 1 1 calc R U . . .
C9 C -0.2894(3) 0.4020(2) 0.97949(17) 0.0683(8) Uani 1 1 d . . . . .
H9A H -0.371648 0.416731 1.003253 0.082 Uiso 1 1 calc R U . . .
C10 C -0.2736(3) 0.4162(2) 0.90980(16) 0.0612(7) Uani 1 1 d . . . . .
H10A H -0.345060 0.440871 0.887180 0.073 Uiso 1 1 calc R U . . .
C11 C -0.1560(3) 0.3950(2) 0.87331(14) 0.0494(7) Uani 1 1 d . . . . .
H11A H -0.144692 0.405380 0.826207 0.059 Uiso 1 1 calc R U . . .
C12 C -0.0548(3) 0.35802(19) 0.90797(12) 0.0410(6) Uani 1 1 d . . . . .
C13 C 0.2094(2) 0.30806(17) 0.67703(10) 0.0266(5) Uani 1 1 d . . . . .
C14 C 0.0752(2) 0.23831(17) 0.68211(11) 0.0300(5) Uani 1 1 d . . . . .
H14A H 0.015675 0.185341 0.639946 0.036 Uiso 1 1 calc R U . . .
C15 C 0.0324(2) 0.24971(18) 0.75170(11) 0.0334(5) Uani 1 1 d . . . . .
H15A H -0.058711 0.203219 0.757615 0.040 Uiso 1 1 calc R U . . .
C16 C 0.1202(2) 0.32821(18) 0.81352(11) 0.0318(5) Uani 1 1 d . . . . .
C17 C 0.2519(2) 0.39988(18) 0.80751(11) 0.0317(5) Uani 1 1 d . . . . .
H17A H 0.309525 0.454590 0.849680 0.038 Uiso 1 1 calc R U . . .
C18 C 0.2980(2) 0.38988(17) 0.73816(11) 0.0269(5) Uani 1 1 d . . . . .
C19 C 0.4223(2) 0.45190(17) 0.71070(10) 0.0268(5) Uani 1 1 d . . . . .
C20 C 0.5441(2) 0.54235(17) 0.74329(11) 0.0294(5) Uani 1 1 d . . . . .
H20A H 0.558707 0.576462 0.794875 0.035 Uiso 1 1 calc R U . . .
C21 C 0.6435(2) 0.58141(18) 0.69877(11) 0.0289(5) Uani 1 1 d . . . . .
C22 C 0.6240(2) 0.53030(19) 0.62319(11) 0.0325(5) Uani 1 1 d . . . . .
H22A H 0.694382 0.558464 0.594053 0.039 Uiso 1 1 calc R U . . .
C23 C 0.5053(2) 0.44004(18) 0.58960(11) 0.0308(5) Uani 1 1 d . . . . .
H23A H 0.492911 0.404955 0.538122 0.037 Uiso 1 1 calc R U . . .
C24 C 0.4048(2) 0.40272(17) 0.63413(10) 0.0256(5) Uani 1 1 d . . . . .
C25 C 0.7782(2) 0.78866(18) 0.76268(11) 0.0283(5) Uani 1 1 d . . . . .
C26 C 0.6661(2) 0.8422(2) 0.77542(11) 0.0365(6) Uani 1 1 d . . . . .
H26A H 0.567633 0.799752 0.760705 0.044 Uiso 1 1 calc R U . . .
C27 C 0.7030(3) 0.9598(2) 0.81035(12) 0.0427(6) Uani 1 1 d . . . . .
H27A H 0.628388 0.998701 0.819668 0.051 Uiso 1 1 calc R U . . .
C28 C 0.8470(3) 1.0222(2) 0.83210(12) 0.0452(6) Uani 1 1 d . . . . .
H28A H 0.869132 1.102741 0.856528 0.054 Uiso 1 1 calc R U . . .
C29 C 0.9579(3) 0.9689(2) 0.81869(12) 0.0400(6) Uani 1 1 d . . . . .
H29A H 1.055989 1.012348 0.833488 0.048 Uiso 1 1 calc R U . . .
C30 C 0.9255(2) 0.85075(19) 0.78329(11) 0.0319(5) Uani 1 1 d . . . . .
C31 C 1.0103(2) 0.76833(19) 0.76018(11) 0.0340(5) Uani 1 1 d . . . . .
C32 C 1.1586(2) 0.7753(2) 0.76345(14) 0.0489(6) Uani 1 1 d . . . . .
H32A H 1.227896 0.847213 0.784971 0.059 Uiso 1 1 calc R U . . .
C33 C 1.2030(3) 0.6764(2) 0.73505(16) 0.0609(7) Uani 1 1 d . . . . .
H33A H 1.303850 0.680534 0.737770 0.073 Uiso 1 1 calc R U . . .
C34 C 1.1036(3) 0.5710(2) 0.70254(15) 0.0575(7) Uani 1 1 d . . . . .
H34A H 1.137829 0.504624 0.682433 0.069 Uiso 1 1 calc R U . . .
C35 C 0.9564(2) 0.5604(2) 0.69879(13) 0.0419(6) Uani 1 1 d . . . . .
H35A H 0.888270 0.487821 0.677323 0.050 Uiso 1 1 calc R U . . .
C36 C 0.9115(2) 0.65963(19) 0.72750(11) 0.0311(5) Uani 1 1 d . . . . .
C37 C 0.2282(2) 0.24031(17) 0.54168(10) 0.0263(5) Uani 1 1 d . . . . .
C38 C 0.1677(2) 0.27786(19) 0.48913(11) 0.0314(5) Uani 1 1 d . . . . .
H38A H 0.159030 0.355009 0.501767 0.038 Uiso 1 1 calc R U . . .
C39 C 0.1191(2) 0.20575(19) 0.41814(11) 0.0335(5) Uani 1 1 d . . . . .
H39A H 0.079301 0.235214 0.383520 0.040 Uiso 1 1 calc R U . . .
C40 C 0.1274(2) 0.09260(19) 0.39714(11) 0.0336(5) Uani 1 1 d . . . . .
H40A H 0.094077 0.043719 0.348769 0.040 Uiso 1 1 calc R U . . .
C41 C 0.1867(2) 0.05239(18) 0.44959(11) 0.0291(5) Uani 1 1 d . . . . .
C42 C 0.2390(2) 0.12663(18) 0.52027(10) 0.0265(5) Uani 1 1 d . . . . .
C43 C 0.3641(2) 0.09938(17) 0.63040(11) 0.0280(5) Uani 1 1 d . . . . .
C44 C 0.5010(2) 0.17341(19) 0.64532(11) 0.0334(5) Uani 1 1 d . . . . .
H44A H 0.547699 0.199689 0.607710 0.040 Uiso 1 1 calc R U . . .
C45 C 0.5701(2) 0.2092(2) 0.71558(12) 0.0417(6) Uani 1 1 d . . . . .
H45A H 0.664563 0.260708 0.726589 0.050 Uiso 1 1 calc R U . . .
C46 C 0.5019(3) 0.1701(2) 0.76999(12) 0.0438(6) Uani 1 1 d . . . . .
H46A H 0.549490 0.194933 0.818354 0.053 Uiso 1 1 calc R U . . .
C47 C 0.3653(3) 0.0952(2) 0.75412(12) 0.0414(6) Uani 1 1 d . . . . .
H47A H 0.319133 0.068129 0.791585 0.050 Uiso 1 1 calc R U . . .
C48 C 0.2947(2) 0.05910(18) 0.68416(11) 0.0343(5) Uani 1 1 d . . . . .
H48A H 0.200247 0.007528 0.673127 0.041 Uiso 1 1 calc R U . . .
C49 C 0.2689(2) -0.04885(18) 0.50735(11) 0.0300(5) Uani 1 1 d . . . . .
C50 C 0.3011(2) -0.14775(18) 0.52626(11) 0.0320(5) Uani 1 1 d . . . . .
C51 C 0.4260(2) -0.1387(2) 0.56958(12) 0.0398(6) Uani 1 1 d . . . . .
H51A H 0.498060 -0.067058 0.586050 0.048 Uiso 1 1 calc R U . . .
C52 C 0.4453(3) -0.2334(2) 0.58863(13) 0.0476(7) Uani 1 1 d . . . . .
H52A H 0.531441 -0.227407 0.617454 0.057 Uiso 1 1 calc R U . . .
C53 C 0.3394(3) -0.3369(2) 0.56580(15) 0.0551(7) Uani 1 1 d . . . . .
H53A H 0.350485 -0.400706 0.581323 0.066 Uiso 1 1 calc R U . . .
C54 C 0.2174(3) -0.3482(2) 0.52049(16) 0.0551(7) Uani 1 1 d . . . . .
H54A H 0.146522 -0.420374 0.503309 0.066 Uiso 1 1 calc R U . . .
C55 C 0.1997(2) -0.2541(2) 0.50051(13) 0.0431(6) Uani 1 1 d . . . . .
H55A H 0.116831 -0.262019 0.468659 0.052 Uiso 1 1 calc R U . . .
O2 O 0.4691(8) 0.0126(7) 1.0082(5) 0.073(2) Uani 0.5 1 d . U P A -1
O1 O 0.3892(4) -0.0018(3) 0.8959(2) 0.0689(11) Uani 0.5 1 d . U P A -1
C56 C 0.2169(8) -0.0513(7) 0.9773(4) 0.077(2) Uani 0.5 1 d D U P A -1
H56A H 0.195961 0.014038 1.013567 0.115 Uiso 0.5 1 calc R U P A -1
H56B H 0.214207 -0.114274 0.999048 0.115 Uiso 0.5 1 calc R U P A -1
H56C H 0.143971 -0.078356 0.934656 0.115 Uiso 0.5 1 calc R U P A -1
C57 C 0.3650(7) -0.0138(6) 0.9538(3) 0.0620(16) Uani 0.5 1 d D U P A -1
C58 C 0.6164(7) 0.0506(6) 0.9911(3) 0.0736(17) Uani 0.5 1 d D U P A -1
H58A H 0.626356 0.119658 0.973751 0.088 Uiso 0.5 1 calc R U P A -1
H58B H 0.638573 -0.011263 0.951431 0.088 Uiso 0.5 1 calc R U P A -1
C56A C 0.7194(12) 0.0789(9) 1.0568(5) 0.112(3) Uani 0.5 1 d D U P A -1
H56D H 0.719158 0.008050 1.069681 0.168 Uiso 0.5 1 calc R U P A -1
H56E H 0.690131 0.133331 1.097619 0.168 Uiso 0.5 1 calc R U P A -1
H56F H 0.817233 0.113985 1.046765 0.168 Uiso 0.5 1 calc R U P A -1


_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 C12 1.388(3) . ?
N1 C1 1.396(3) . ?
N1 C16 1.427(2) . ?
N2 C24 1.390(2) . ?
N2 C13 1.399(2) . ?
N2 C37 1.422(3) . ?
N3 C25 1.387(3) . ?
N3 C36 1.392(3) . ?
N3 C21 1.429(2) . ?
N4 C49 1.385(3) . ?
N4 C42 1.392(2) . ?
N4 C43 1.442(2) . ?
N5 C49 1.323(2) . ?
N5 C41 1.386(3) . ?
C1 C2 1.381(3) . ?
C1 C6 1.413(3) . ?
C2 C3 1.381(3) . ?
C3 C4 1.397(4) . ?
C4 C5 1.363(4) . ?
C5 C6 1.402(3) . ?
C6 C7 1.442(4) . ?
C7 C8 1.395(4) . ?
C7 C12 1.410(3) . ?
C8 C9 1.370(4) . ?
C9 C10 1.399(4) . ?
C10 C11 1.381(4) . ?
C11 C12 1.388(3) . ?
C13 C14 1.386(3) . ?
C13 C18 1.407(3) . ?
C14 C15 1.384(3) . ?
C15 C16 1.398(3) . ?
C16 C17 1.383(3) . ?
C17 C18 1.392(3) . ?
C18 C19 1.449(3) . ?
C19 C20 1.393(3) . ?
C19 C24 1.408(3) . ?
C20 C21 1.385(3) . ?
C21 C22 1.394(3) . ?
C22 C23 1.378(3) . ?
C23 C24 1.384(3) . ?
C25 C26 1.386(3) . ?
C25 C30 1.413(3) . ?
C26 C27 1.383(3) . ?
C27 C28 1.390(3) . ?
C28 C29 1.375(3) . ?
C29 C30 1.392(3) . ?
C30 C31 1.443(3) . ?
C31 C32 1.394(3) . ?
C31 C36 1.411(3) . ?
C32 C33 1.375(4) . ?
C33 C34 1.386(4) . ?
C34 C35 1.376(3) . ?
C35 C36 1.383(3) . ?
C37 C38 1.384(2) . ?
C37 C42 1.393(3) . ?
C38 C39 1.395(3) . ?
C39 C40 1.379(3) . ?
C40 C41 1.398(3) . ?
C41 C42 1.404(3) . ?
C43 C44 1.374(3) . ?
C43 C48 1.383(3) . ?
C44 C45 1.380(3) . ?
C45 C46 1.383(3) . ?
C46 C47 1.375(3) . ?
C47 C48 1.380(3) . ?
C49 C50 1.473(3) . ?
C50 C55 1.387(3) . ?
C50 C51 1.392(3) . ?
C51 C52 1.379(3) . ?
C52 C53 1.380(3) . ?
C53 C54 1.383(3) . ?
C54 C55 1.376(3) . ?
O2 C57 1.327(11) . ?
O2 C58 1.449(11) . ?
O1 C57 1.181(6) . ?
C56 C57 1.501(9) . ?
C58 C56A 1.475(9) . ?

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
C12 N1 C1 108.67(17) . . ?
C12 N1 C16 126.31(17) . . ?
C1 N1 C16 124.81(19) . . ?
C24 N2 C13 108.26(16) . . ?
C24 N2 C37 125.30(16) . . ?
C13 N2 C37 126.20(16) . . ?
C25 N3 C36 108.82(16) . . ?
C25 N3 C21 127.23(17) . . ?
C36 N3 C21 123.81(18) . . ?
C49 N4 C42 106.31(15) . . ?
C49 N4 C43 127.27(16) . . ?
C42 N4 C43 126.38(17) . . ?
C49 N5 C41 105.03(18) . . ?
C2 C1 N1 129.14(19) . . ?
C2 C1 C6 122.4(2) . . ?
N1 C1 C6 108.4(2) . . ?
C3 C2 C1 117.7(2) . . ?
C2 C3 C4 120.9(3) . . ?
C5 C4 C3 121.3(2) . . ?
C4 C5 C6 119.5(2) . . ?
C5 C6 C1 118.1(3) . . ?
C5 C6 C7 134.8(2) . . ?
C1 C6 C7 107.11(19) . . ?
C8 C7 C12 119.1(3) . . ?
C8 C7 C6 134.2(2) . . ?
C12 C7 C6 106.7(2) . . ?
C9 C8 C7 119.2(3) . . ?
C8 C9 C10 121.1(3) . . ?
C11 C10 C9 121.2(3) . . ?
C10 C11 C12 117.6(2) . . ?
C11 C12 N1 129.0(2) . . ?
C11 C12 C7 121.9(2) . . ?
N1 C12 C7 109.1(2) . . ?
C14 C13 N2 128.03(18) . . ?
C14 C13 C18 123.01(18) . . ?
N2 C13 C18 108.87(16) . . ?
C15 C14 C13 116.63(19) . . ?
C14 C15 C16 121.41(18) . . ?
C17 C16 C15 121.40(18) . . ?
C17 C16 N1 119.57(19) . . ?
C15 C16 N1 119.03(17) . . ?
C16 C17 C18 118.37(19) . . ?
C17 C18 C13 119.13(17) . . ?
C17 C18 C19 133.83(19) . . ?
C13 C18 C19 106.97(16) . . ?
C20 C19 C24 119.21(17) . . ?
C20 C19 C18 134.26(18) . . ?
C24 C19 C18 106.52(17) . . ?
C21 C20 C19 118.50(19) . . ?
C20 C21 C22 120.97(18) . . ?
C20 C21 N3 120.30(18) . . ?
C22 C21 N3 118.70(17) . . ?
C23 C22 C21 121.75(18) . . ?
C22 C23 C24 117.09(19) . . ?
C23 C24 N2 128.19(18) . . ?
C23 C24 C19 122.46(18) . . ?
N2 C24 C19 109.36(16) . . ?
C26 C25 N3 129.08(19) . . ?
C26 C25 C30 122.0(2) . . ?
N3 C25 C30 108.93(19) . . ?
C27 C26 C25 117.5(2) . . ?
C26 C27 C28 121.4(2) . . ?
C29 C28 C27 120.8(2) . . ?
C28 C29 C30 119.6(2) . . ?
C29 C30 C25 118.6(2) . . ?
C29 C30 C31 134.8(2) . . ?
C25 C30 C31 106.58(19) . . ?
C32 C31 C36 118.4(2) . . ?
C32 C31 C30 134.5(2) . . ?
C36 C31 C30 107.05(18) . . ?
C33 C32 C31 119.0(2) . . ?
C32 C33 C34 121.3(2) . . ?
C35 C34 C33 121.4(3) . . ?
C34 C35 C36 117.3(2) . . ?
C35 C36 N3 128.9(2) . . ?
C35 C36 C31 122.48(19) . . ?
N3 C36 C31 108.60(19) . . ?
C38 C37 C42 116.76(19) . . ?
C38 C37 N2 120.74(19) . . ?
C42 C37 N2 122.50(16) . . ?
C37 C38 C39 121.9(2) . . ?
C40 C39 C38 121.42(18) . . ?
C39 C40 C41 117.6(2) . . ?
N5 C41 C40 129.0(2) . . ?
N5 C41 C42 110.57(16) . . ?
C40 C41 C42 120.5(2) . . ?
N4 C42 C37 133.03(18) . . ?
N4 C42 C41 105.20(18) . . ?
C37 C42 C41 121.75(17) . . ?
C44 C43 C48 121.34(18) . . ?
C44 C43 N4 119.31(17) . . ?
C48 C43 N4 119.32(18) . . ?
C43 C44 C45 119.23(19) . . ?
C44 C45 C46 120.1(2) . . ?
C47 C46 C45 120.0(2) . . ?
C46 C47 C48 120.5(2) . . ?
C47 C48 C43 118.8(2) . . ?
N5 C49 N4 112.88(17) . . ?
N5 C49 C50 123.51(19) . . ?
N4 C49 C50 123.47(17) . . ?
C55 C50 C51 119.1(2) . . ?
C55 C50 C49 117.73(18) . . ?
C51 C50 C49 123.19(19) . . ?
C52 C51 C50 120.1(2) . . ?
C51 C52 C53 120.0(2) . . ?
C54 C53 C52 120.4(2) . . ?
C55 C54 C53 119.4(2) . . ?
C54 C55 C50 120.9(2) . . ?
C57 O2 C58 116.0(7) . . ?
O1 C57 O2 122.4(7) . . ?
O1 C57 C56 125.6(6) . . ?
O2 C57 C56 111.8(6) . . ?
O2 C58 C56A 109.8(7) . . ?

_refine_diff_density_max         0.207
_refine_diff_density_min         -0.207
_refine_diff_density_rms         0.042



####################################################################### 
# 
# 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_ic18971
_database_code_depnum_ccdc_archive 'CCDC 2206986'
loop_
_audit_author_name
_audit_author_address
'Yi-Hung Liu'
;Instrumentation Center, National Taiwan University
Taiwan
;
_audit_update_record             
;
2022-09-13 deposited with the CCDC.	2022-11-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C58 H41 N5 O'
_chemical_formula_weight         823.96

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   12.9028(5)
_cell_length_b                   13.7936(6)
_cell_length_c                   14.0702(8)
_cell_angle_alpha                63.011(5)
_cell_angle_beta                 73.842(4)
_cell_angle_gamma                86.730(3)
_cell_volume                     2136.3(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    5314
_cell_measurement_theta_min      3.3880
_cell_measurement_theta_max      28.9730

_exptl_crystal_description       plate
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.281
_exptl_crystal_F_000             864
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    0.077
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.98201
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
; 
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015) 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.2496
_diffrn_reflns_number            13839
_diffrn_reflns_av_unetI/netI     0.0479
_diffrn_reflns_av_R_equivalents  0.0288
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.964
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             7508
_reflns_number_gt                5599
_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       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0525P)²+0.7962P] 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         7508
_refine_ls_number_parameters     577
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0730
_refine_ls_R_factor_gt           0.0487
_refine_ls_wR_factor_ref         0.1258
_refine_ls_wR_factor_gt          0.1098
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_restrained_S_all      1.001
_refine_ls_shift/su_max          0.016
_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 1.16685(13) 0.28341(14) 0.09418(14) 0.0332(4) Uani 1 1 d . . . . .
N2 N 1.19511(12) 0.11433(14) 0.11265(13) 0.0293(4) Uani 1 1 d . . . . .
N3 N 0.87912(12) 0.14704(14) 0.45177(13) 0.0290(4) Uani 1 1 d . . . . .
N4 N 0.87107(13) 0.40015(14) 0.66844(14) 0.0316(4) Uani 1 1 d . . . . .
N5 N 0.46122(12) -0.03846(14) 0.70857(13) 0.0300(4) Uani 1 1 d . . . . .
C1 C 1.09546(15) 0.20824(17) 0.19221(16) 0.0305(5) Uani 1 1 d . . . . .
C2 C 1.11229(15) 0.10215(17) 0.20632(16) 0.0284(5) Uani 1 1 d . . . . .
C3 C 1.05668(15) 0.01080(17) 0.29914(16) 0.0309(5) Uani 1 1 d . . . . .
H3A H 1.070352 -0.060616 0.307424 0.037 Uiso 1 1 calc R U . . .
C4 C 0.98009(15) 0.02789(17) 0.37963(16) 0.0290(5) Uani 1 1 d . . . . .
H4A H 0.940904 -0.033017 0.445602 0.035 Uiso 1 1 calc R U . . .
C5 C 0.95931(15) 0.13374(17) 0.36541(16) 0.0287(5) Uani 1 1 d . . . . .
C6 C 1.01527(16) 0.22491(17) 0.27237(16) 0.0327(5) Uani 1 1 d . . . . .
H6A H 0.999926 0.296348 0.263068 0.039 Uiso 1 1 calc R U . . .
C7 C 0.89270(15) 0.21593(16) 0.49619(16) 0.0281(5) Uani 1 1 d . . . . .
C8 C 0.98410(16) 0.27833(17) 0.47726(17) 0.0327(5) Uani 1 1 d . . . . .
H8A H 1.050361 0.280354 0.425300 0.039 Uiso 1 1 calc R U . . .
C9 C 0.97596(16) 0.33716(17) 0.53596(18) 0.0342(5) Uani 1 1 d . . . . .
H9A H 1.037386 0.380613 0.523825 0.041 Uiso 1 1 calc R U . . .
C10 C 0.87889(15) 0.33395(16) 0.61297(17) 0.0301(5) Uani 1 1 d . . . . .
C11 C 0.78868(15) 0.26992(16) 0.63443(16) 0.0280(5) Uani 1 1 d . . . . .
H11A H 0.723279 0.266971 0.687902 0.034 Uiso 1 1 calc R U . . .
C12 C 0.79543(14) 0.20994(16) 0.57634(16) 0.0262(4) Uani 1 1 d . . . . .
C13 C 0.72117(14) 0.13162(16) 0.58252(16) 0.0265(4) Uani 1 1 d . . . . .
C14 C 0.61606(15) 0.08969(16) 0.64863(16) 0.0281(5) Uani 1 1 d . . . . .
H14A H 0.578831 0.115025 0.700485 0.034 Uiso 1 1 calc R U . . .
C15 C 0.56709(15) 0.01092(16) 0.63750(16) 0.0279(4) Uani 1 1 d . . . . .
C16 C 0.62049(16) -0.02392(18) 0.55865(17) 0.0321(5) Uani 1 1 d . . . . .
H16A H 0.584301 -0.076759 0.550769 0.038 Uiso 1 1 calc R U . . .
C17 C 0.72466(15) 0.01680(17) 0.49201(17) 0.0317(5) Uani 1 1 d . . . . .
H17A H 0.760490 -0.007101 0.438544 0.038 Uiso 1 1 calc R U . . .
C18 C 0.77528(15) 0.09379(16) 0.50572(16) 0.0279(5) Uani 1 1 d . . . . .
C19 C 0.92602(16) 0.39172(17) 0.74390(17) 0.0330(5) Uani 1 1 d . . . . .
C20 C 1.00471(18) 0.3228(2) 0.7793(2) 0.0456(6) Uani 1 1 d . . . . .
H20A H 1.030566 0.272807 0.750527 0.055 Uiso 1 1 calc R U . . .
C21 C 1.04409(19) 0.3297(2) 0.8583(2) 0.0546(7) Uani 1 1 d . . . . .
H21A H 1.097708 0.283123 0.884300 0.066 Uiso 1 1 calc R U . . .
C22 C 1.00745(19) 0.4028(2) 0.9005(2) 0.0515(6) Uani 1 1 d . . . . .
H22A H 1.036149 0.405283 0.954695 0.062 Uiso 1 1 calc R U . . .
C23 C 0.93037(18) 0.4715(2) 0.86485(18) 0.0415(6) Uani 1 1 d . . . . .
H23A H 0.905682 0.521447 0.893908 0.050 Uiso 1 1 calc R U . . .
C24 C 0.88850(16) 0.46706(17) 0.78531(17) 0.0329(5) Uani 1 1 d . . . . .
C25 C 0.80761(15) 0.52452(17) 0.73130(16) 0.0309(5) Uani 1 1 d . . . . .
C26 C 0.74576(17) 0.61032(18) 0.73293(19) 0.0396(6) Uani 1 1 d . . . . .
H26A H 0.749633 0.640924 0.780351 0.048 Uiso 1 1 calc R U . . .
C27 C 0.67891(18) 0.64995(19) 0.6645(2) 0.0445(6) Uani 1 1 d . . . . .
H27A H 0.637432 0.709236 0.664062 0.053 Uiso 1 1 calc R U . . .
C28 C 0.67117(17) 0.60454(19) 0.59610(19) 0.0416(6) Uani 1 1 d . . . . .
H28A H 0.623518 0.632759 0.550737 0.050 Uiso 1 1 calc R U . . .
C29 C 0.73103(16) 0.51956(18) 0.59260(17) 0.0345(5) Uani 1 1 d . . . . .
H29A H 0.725795 0.488940 0.545582 0.041 Uiso 1 1 calc R U . . .
C30 C 0.79924(15) 0.48059(16) 0.66054(16) 0.0295(5) Uani 1 1 d . . . . .
C31 C 0.36534(15) 0.01318(17) 0.70868(16) 0.0293(5) Uani 1 1 d . . . . .
C32 C 0.34963(17) 0.12188(18) 0.64752(18) 0.0347(5) Uani 1 1 d . . . . .
H32A H 0.408547 0.173500 0.594982 0.042 Uiso 1 1 calc R U . . .
C33 C 0.24452(17) 0.15220(19) 0.66611(19) 0.0412(6) Uani 1 1 d . . . . .
H33A H 0.231186 0.226266 0.626016 0.049 Uiso 1 1 calc R U . . .
C34 C 0.15822(17) 0.0765(2) 0.7422(2) 0.0441(6) Uani 1 1 d . . . . .
H34A H 0.087233 0.100066 0.754045 0.053 Uiso 1 1 calc R U . . .
C35 C 0.17359(17) -0.0318(2) 0.80061(19) 0.0402(6) Uani 1 1 d . . . . .
H35A H 0.113833 -0.083138 0.851207 0.048 Uiso 1 1 calc R U . . .
C36 C 0.27812(15) -0.06472(17) 0.78434(17) 0.0309(5) Uani 1 1 d . . . . .
C37 C 0.32356(16) -0.16815(17) 0.83168(17) 0.0324(5) Uani 1 1 d . . . . .
C38 C 0.27984(19) -0.27320(19) 0.91028(19) 0.0431(6) Uani 1 1 d . . . . .
H38A H 0.203686 -0.288371 0.941709 0.052 Uiso 1 1 calc R U . . .
C39 C 0.3483(2) -0.3553(2) 0.9422(2) 0.0487(6) Uani 1 1 d . . . . .
H39A H 0.318981 -0.427368 0.995776 0.058 Uiso 1 1 calc R U . . .
C40 C 0.4597(2) -0.3331(2) 0.89648(19) 0.0462(6) Uani 1 1 d . . . . .
H40A H 0.505462 -0.390568 0.919771 0.055 Uiso 1 1 calc R U . . .
C41 C 0.50580(18) -0.22962(18) 0.81801(18) 0.0377(5) Uani 1 1 d . . . . .
H41A H 0.582105 -0.214878 0.787989 0.045 Uiso 1 1 calc R U . . .
C42 C 0.43659(16) -0.14827(17) 0.78478(16) 0.0303(5) Uani 1 1 d . . . . .
C43 C 1.24213(16) 0.02384(17) 0.09691(16) 0.0312(5) Uani 1 1 d . . . . .
C44 C 1.17995(18) -0.04325(19) 0.08165(18) 0.0398(5) Uani 1 1 d . . . . .
H44A H 1.107427 -0.028695 0.080055 0.048 Uiso 1 1 calc R U . . .
C45 C 1.2240(2) -0.1318(2) 0.06870(19) 0.0474(6) Uani 1 1 d . . . . .
H45A H 1.181453 -0.178186 0.058334 0.057 Uiso 1 1 calc R U . . .
C46 C 1.3285(2) -0.1529(2) 0.07071(19) 0.0507(7) Uani 1 1 d . . . . .
H46A H 1.358549 -0.213400 0.060910 0.061 Uiso 1 1 calc R U . . .
C47 C 1.38994(19) -0.0865(2) 0.08696(19) 0.0467(6) Uani 1 1 d . . . . .
H47A H 1.462157 -0.101942 0.089247 0.056 Uiso 1 1 calc R U . . .
C48 C 1.34721(17) 0.00316(19) 0.10008(17) 0.0383(5) Uani 1 1 d . . . . .
H48A H 1.389692 0.049188 0.111018 0.046 Uiso 1 1 calc R U . . .
C49 C 1.22489(15) 0.22460(17) 0.04987(16) 0.0297(5) Uani 1 1 d . . . . .
C50 C 1.31181(15) 0.27148(17) -0.05570(16) 0.0308(5) Uani 1 1 d . . . . .
C51 C 1.32968(16) 0.23129(18) -0.13294(17) 0.0353(5) Uani 1 1 d . . . . .
H51A H 1.285622 0.170422 -0.118264 0.042 Uiso 1 1 calc R U . . .
C52 C 1.41185(17) 0.28037(19) -0.23114(18) 0.0406(6) Uani 1 1 d . . . . .
H52A H 1.423346 0.253444 -0.284257 0.049 Uiso 1 1 calc R U . . .
C53 C 1.47702(18) 0.3674(2) -0.25295(19) 0.0463(6) Uani 1 1 d . . . . .
H53A H 1.533522 0.400203 -0.320594 0.056 Uiso 1 1 calc R U . . .
C54 C 1.46034(19) 0.4072(2) -0.1765(2) 0.0515(7) Uani 1 1 d . . . . .
H54A H 1.505980 0.466852 -0.190840 0.062 Uiso 1 1 calc R U . . .
C55 C 1.37724(18) 0.3603(2) -0.07913(19) 0.0424(6) Uani 1 1 d . . . . .
H55A H 1.364738 0.389241 -0.027541 0.051 Uiso 1 1 calc R U . . .
O1 O 0.58557(15) 0.37346(18) 0.48181(16) 0.0693(6) Uani 1 1 d . . . . .
C56 C 0.6274(3) 0.3031(3) 0.3527(3) 0.0806(10) Uani 1 1 d . . . . .
H56A H 0.686397 0.319102 0.285003 0.121 Uiso 1 1 calc R U . . .
H56B H 0.626453 0.226681 0.407147 0.121 Uiso 1 1 calc R U . . .
H56C H 0.558232 0.315662 0.334692 0.121 Uiso 1 1 calc R U . . .
C57 C 0.6445(2) 0.3756(2) 0.4004(2) 0.0627(8) Uani 1 1 d . . . . .
C58 C 0.7433(3) 0.4549(3) 0.3339(3) 0.0954(12) Uani 1 1 d . . . . .
H58A H 0.781511 0.443691 0.269399 0.143 Uiso 1 1 calc R U . . .
H58B H 0.721406 0.529748 0.308405 0.143 Uiso 1 1 calc R U . . .
H58C H 0.791410 0.443077 0.380546 0.143 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 C49 1.318(2) . ?
N1 C1 1.389(3) . ?
N2 C49 1.378(3) . ?
N2 C2 1.394(2) . ?
N2 C43 1.437(2) . ?
N3 C7 1.394(3) . ?
N3 C18 1.397(2) . ?
N3 C5 1.436(2) . ?
N4 C30 1.389(2) . ?
N4 C19 1.393(3) . ?
N4 C10 1.430(3) . ?
N5 C31 1.392(2) . ?
N5 C42 1.391(3) . ?
N5 C15 1.434(2) . ?
C1 C2 1.397(3) . ?
C1 C6 1.398(3) . ?
C2 C3 1.377(3) . ?
C3 C4 1.381(3) . ?
C4 C5 1.401(3) . ?
C5 C6 1.378(3) . ?
C7 C8 1.391(3) . ?
C7 C12 1.412(2) . ?
C8 C9 1.379(3) . ?
C9 C10 1.397(3) . ?
C10 C11 1.381(3) . ?
C11 C12 1.388(3) . ?
C12 C13 1.442(3) . ?
C13 C14 1.392(3) . ?
C13 C18 1.406(3) . ?
C14 C15 1.376(3) . ?
C15 C16 1.399(3) . ?
C16 C17 1.381(3) . ?
C17 C18 1.388(3) . ?
C19 C20 1.387(3) . ?
C19 C24 1.410(3) . ?
C20 C21 1.385(3) . ?
C21 C22 1.387(4) . ?
C22 C23 1.370(3) . ?
C23 C24 1.396(3) . ?
C24 C25 1.448(3) . ?
C25 C26 1.395(3) . ?
C25 C30 1.409(3) . ?
C26 C27 1.378(3) . ?
C27 C28 1.392(3) . ?
C28 C29 1.379(3) . ?
C29 C30 1.387(3) . ?
C31 C32 1.386(3) . ?
C31 C36 1.410(3) . ?
C32 C33 1.386(3) . ?
C33 C34 1.390(3) . ?
C34 C35 1.374(3) . ?
C35 C36 1.390(3) . ?
C36 C37 1.443(3) . ?
C37 C38 1.390(3) . ?
C37 C42 1.408(3) . ?
C38 C39 1.382(3) . ?
C39 C40 1.390(3) . ?
C40 C41 1.382(3) . ?
C41 C42 1.385(3) . ?
C43 C48 1.378(3) . ?
C43 C44 1.381(3) . ?
C44 C45 1.383(3) . ?
C45 C46 1.368(4) . ?
C46 C47 1.377(4) . ?
C47 C48 1.393(3) . ?
C49 C50 1.472(3) . ?
C50 C55 1.385(3) . ?
C50 C51 1.391(3) . ?
C51 C52 1.382(3) . ?
C52 C53 1.371(3) . ?
C53 C54 1.378(3) . ?
C54 C55 1.379(3) . ?
O1 C57 1.174(3) . ?
C56 C57 1.488(4) . ?
C57 C58 1.505(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C49 N1 C1 105.11(17) . . ?
C49 N2 C2 106.51(15) . . ?
C49 N2 C43 129.88(15) . . ?
C2 N2 C43 123.37(17) . . ?
C7 N3 C18 108.42(14) . . ?
C7 N3 C5 125.19(16) . . ?
C18 N3 C5 126.39(17) . . ?
C30 N4 C19 108.32(16) . . ?
C30 N4 C10 124.09(17) . . ?
C19 N4 C10 127.44(17) . . ?
C31 N5 C42 108.48(15) . . ?
C31 N5 C15 126.12(17) . . ?
C42 N5 C15 125.31(16) . . ?
N1 C1 C2 110.46(16) . . ?
N1 C1 C6 129.92(19) . . ?
C2 C1 C6 119.62(18) . . ?
C3 C2 N2 131.77(18) . . ?
C3 C2 C1 123.08(17) . . ?
N2 C2 C1 105.10(17) . . ?
C2 C3 C4 116.86(18) . . ?
C3 C4 C5 120.98(19) . . ?
C6 C5 C4 121.92(17) . . ?
C6 C5 N3 119.29(17) . . ?
C4 C5 N3 118.78(17) . . ?
C5 C6 C1 117.46(19) . . ?
N3 C7 C8 130.21(17) . . ?
N3 C7 C12 108.89(17) . . ?
C8 C7 C12 120.77(18) . . ?
C9 C8 C7 118.23(17) . . ?
C8 C9 C10 121.11(19) . . ?
C11 C10 C9 121.01(19) . . ?
C11 C10 N4 119.02(16) . . ?
C9 C10 N4 119.95(18) . . ?
C10 C11 C12 118.67(17) . . ?
C11 C12 C7 120.14(18) . . ?
C11 C12 C13 133.09(17) . . ?
C7 C12 C13 106.68(16) . . ?
C14 C13 C18 120.07(18) . . ?
C14 C13 C12 132.67(17) . . ?
C18 C13 C12 107.23(16) . . ?
C15 C14 C13 118.80(17) . . ?
C14 C15 C16 120.66(18) . . ?
C14 C15 N5 120.28(16) . . ?
C16 C15 N5 119.04(18) . . ?
C17 C16 C15 121.46(19) . . ?
C16 C17 C18 117.82(17) . . ?
C17 C18 N3 130.13(17) . . ?
C17 C18 C13 121.13(17) . . ?
N3 C18 C13 108.73(17) . . ?
C20 C19 N4 129.4(2) . . ?
C20 C19 C24 121.5(2) . . ?
N4 C19 C24 109.06(18) . . ?
C19 C20 C21 117.4(2) . . ?
C22 C21 C20 121.9(2) . . ?
C23 C22 C21 120.8(2) . . ?
C22 C23 C24 119.2(2) . . ?
C23 C24 C19 119.3(2) . . ?
C23 C24 C25 134.0(2) . . ?
C19 C24 C25 106.71(18) . . ?
C26 C25 C30 119.1(2) . . ?
C26 C25 C24 134.3(2) . . ?
C30 C25 C24 106.61(17) . . ?
C27 C26 C25 118.8(2) . . ?
C26 C27 C28 121.1(2) . . ?
C29 C28 C27 121.5(2) . . ?
C28 C29 C30 117.3(2) . . ?
C29 C30 N4 128.49(19) . . ?
C29 C30 C25 122.16(18) . . ?
N4 C30 C25 109.30(18) . . ?
C32 C31 N5 129.32(18) . . ?
C32 C31 C36 121.80(18) . . ?
N5 C31 C36 108.88(18) . . ?
C33 C32 C31 117.3(2) . . ?
C32 C33 C34 121.4(2) . . ?
C35 C34 C33 121.3(2) . . ?
C34 C35 C36 118.8(2) . . ?
C35 C36 C31 119.5(2) . . ?
C35 C36 C37 133.7(2) . . ?
C31 C36 C37 106.83(17) . . ?
C38 C37 C42 119.2(2) . . ?
C38 C37 C36 133.96(19) . . ?
C42 C37 C36 106.80(18) . . ?
C39 C38 C37 119.3(2) . . ?
C38 C39 C40 120.3(2) . . ?
C41 C40 C39 121.8(2) . . ?
C40 C41 C42 117.5(2) . . ?
C41 C42 N5 129.22(18) . . ?
C41 C42 C37 121.8(2) . . ?
N5 C42 C37 108.97(17) . . ?
C48 C43 C44 120.78(19) . . ?
C48 C43 N2 120.0(2) . . ?
C44 C43 N2 119.22(18) . . ?
C45 C44 C43 119.5(2) . . ?
C46 C45 C44 120.5(2) . . ?
C45 C46 C47 119.9(2) . . ?
C46 C47 C48 120.6(2) . . ?
C43 C48 C47 118.7(2) . . ?
N1 C49 N2 112.80(16) . . ?
N1 C49 C50 123.71(19) . . ?
N2 C49 C50 123.48(17) . . ?
C55 C50 C51 119.02(18) . . ?
C55 C50 C49 118.21(18) . . ?
C51 C50 C49 122.76(19) . . ?
C52 C51 C50 119.6(2) . . ?
C53 C52 C51 120.9(2) . . ?
C52 C53 C54 119.8(2) . . ?
C53 C54 C55 119.9(2) . . ?
C54 C55 C50 120.8(2) . . ?
O1 C57 C56 123.6(3) . . ?
O1 C57 C58 122.0(3) . . ?
C56 C57 C58 114.4(3) . . ?

_refine_diff_density_max         0.432
_refine_diff_density_min         -0.258
_refine_diff_density_rms         0.040



####################################################################### 
# 
# 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_ic18783
_database_code_depnum_ccdc_archive 'CCDC 2206987'
loop_
_audit_author_name
_audit_author_address
'Yi-Hung Liu'
;Instrumentation Center, National Taiwan University
Taiwan
;
_audit_update_record             
;
2022-09-13 deposited with the CCDC.	2022-11-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C55.50 H36 Cl N5'
_chemical_formula_weight         808.34

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'
Cl Cl 0.1484 0.1585 '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/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   13.0717(3)
_cell_length_b                   13.8814(3)
_cell_length_c                   23.1396(5)
_cell_angle_alpha                90
_cell_angle_beta                 90.645(2)
_cell_angle_gamma                90
_cell_volume                     4198.50(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    7463
_cell_measurement_theta_min      3.0080
_cell_measurement_theta_max      28.7490

_exptl_crystal_description       column
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.279
_exptl_crystal_F_000             1684
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_exptl_absorpt_coefficient_mu    0.137
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.98811
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
; 
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015) 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean 10.2496
_diffrn_reflns_number            28993
_diffrn_reflns_av_unetI/netI     0.0463
_diffrn_reflns_av_R_equivalents  0.0401
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.783
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             9330
_reflns_number_gt                5851
_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       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_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)+(0.0849P)²+2.3083P] 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         9330
_refine_ls_number_parameters     568
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.1085
_refine_ls_R_factor_gt           0.0640
_refine_ls_wR_factor_ref         0.1940
_refine_ls_wR_factor_gt          0.1608
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_restrained_S_all      1.019
_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
N1 N 0.20503(15) 0.40209(15) 0.52319(8) 0.0409(5) Uani 1 1 d . . . . .
N2 N 0.32031(15) 0.45558(14) 0.29529(8) 0.0377(5) Uani 1 1 d . . . . .
N3 N 0.66172(19) 0.22199(18) 0.32190(10) 0.0570(6) Uani 1 1 d . . . . .
N4 N 0.22299(15) 0.53169(13) 0.10611(8) 0.0350(4) Uani 1 1 d . . . . .
N5 N 0.25258(15) 0.41421(13) 0.17107(8) 0.0359(4) Uani 1 1 d . . . . .
C1 C 0.11180(19) 0.36648(18) 0.54286(12) 0.0442(6) Uani 1 1 d . . . . .
C2 C 0.0268(2) 0.3368(2) 0.51097(14) 0.0567(7) Uani 1 1 d . . . . .
H2A H 0.024245 0.342259 0.470055 0.068 Uiso 1 1 calc R U . . .
C3 C -0.0541(2) 0.2989(2) 0.54180(19) 0.0702(9) Uani 1 1 d . . . . .
H3A H -0.113400 0.277656 0.521373 0.084 Uiso 1 1 calc R U . . .
C4 C -0.0512(2) 0.2910(2) 0.60163(19) 0.0736(10) Uani 1 1 d . . . . .
H4A H -0.108351 0.265007 0.621268 0.088 Uiso 1 1 calc R U . . .
C5 C 0.0327(2) 0.3201(2) 0.63255(15) 0.0613(8) Uani 1 1 d . . . . .
H5A H 0.034033 0.315238 0.673499 0.074 Uiso 1 1 calc R U . . .
C6 C 0.1164(2) 0.35700(18) 0.60313(11) 0.0459(6) Uani 1 1 d . . . . .
C7 C 0.2179(2) 0.38542(18) 0.62096(11) 0.0446(6) Uani 1 1 d . . . . .
C8 C 0.2690(3) 0.3869(2) 0.67407(12) 0.0584(8) Uani 1 1 d . . . . .
H8A H 0.234724 0.368467 0.708303 0.070 Uiso 1 1 calc R U . . .
C9 C 0.3690(3) 0.4153(2) 0.67642(12) 0.0643(8) Uani 1 1 d . . . . .
H9A H 0.404602 0.415475 0.712458 0.077 Uiso 1 1 calc R U . . .
C10 C 0.4194(2) 0.4438(2) 0.62670(12) 0.0568(7) Uani 1 1 d . . . . .
H10A H 0.488521 0.464493 0.629569 0.068 Uiso 1 1 calc R U . . .
C11 C 0.3713(2) 0.44290(19) 0.57315(11) 0.0453(6) Uani 1 1 d . . . . .
H11A H 0.406239 0.462223 0.539280 0.054 Uiso 1 1 calc R U . . .
C12 C 0.27016(19) 0.41266(17) 0.57080(10) 0.0390(6) Uani 1 1 d . . . . .
C13 C 0.28050(18) 0.45089(17) 0.35085(10) 0.0366(5) Uani 1 1 d . . . . .
C14 C 0.1937(2) 0.49457(19) 0.37301(11) 0.0456(6) Uani 1 1 d . . . . .
H14A H 0.151519 0.534713 0.349534 0.055 Uiso 1 1 calc R U . . .
C15 C 0.1707(2) 0.47782(19) 0.43009(11) 0.0468(6) Uani 1 1 d . . . . .
H15A H 0.112479 0.507956 0.446390 0.056 Uiso 1 1 calc R U . . .
C16 C 0.23157(18) 0.41711(18) 0.46457(10) 0.0392(5) Uani 1 1 d . . . . .
C17 C 0.31638(17) 0.37184(16) 0.44200(9) 0.0346(5) Uani 1 1 d . . . . .
H17A H 0.356609 0.329411 0.465084 0.042 Uiso 1 1 calc R U . . .
C18 C 0.34156(17) 0.38970(16) 0.38480(9) 0.0323(5) Uani 1 1 d . . . . .
C19 C 0.42300(17) 0.35565(16) 0.34823(9) 0.0328(5) Uani 1 1 d . . . . .
C20 C 0.50649(18) 0.29575(17) 0.35777(10) 0.0391(5) Uani 1 1 d . . . . .
H20A H 0.516358 0.264456 0.393916 0.047 Uiso 1 1 calc R U . . .
C21 C 0.5747(2) 0.28282(19) 0.31351(11) 0.0452(6) Uani 1 1 d . . . . .
C22 C 0.5601(2) 0.32832(19) 0.26004(11) 0.0470(6) Uani 1 1 d . . . . .
H22A H 0.609024 0.318919 0.230517 0.056 Uiso 1 1 calc R U . . .
C23 C 0.4768(2) 0.38624(18) 0.24920(10) 0.0421(6) Uani 1 1 d . . . . .
H23A H 0.466529 0.416117 0.212660 0.051 Uiso 1 1 calc R U . . .
C24 C 0.40832(18) 0.39920(16) 0.29394(9) 0.0352(5) Uani 1 1 d . . . . .
C25 C 0.7649(2) 0.2537(2) 0.32978(11) 0.0556(8) Uani 1 1 d . . . . .
C26 C 0.8008(2) 0.3465(3) 0.33509(13) 0.0650(8) Uani 1 1 d . . . . .
H26A H 0.756182 0.400391 0.333254 0.078 Uiso 1 1 calc R U . . .
C27 C 0.9050(3) 0.3574(3) 0.34323(16) 0.0824(11) Uani 1 1 d . . . . .
H27A H 0.932700 0.420282 0.347502 0.099 Uiso 1 1 calc R U . . .
C28 C 0.9695(3) 0.2794(4) 0.34528(18) 0.0917(12) Uani 1 1 d . . . . .
H28A H 1.041022 0.289721 0.349505 0.110 Uiso 1 1 calc R U . . .
C29 C 0.9328(3) 0.1865(3) 0.34137(14) 0.0778(11) Uani 1 1 d . . . . .
H29A H 0.978074 0.133047 0.344022 0.093 Uiso 1 1 calc R U . . .
C30 C 0.8275(3) 0.1725(3) 0.33338(12) 0.0661(9) Uani 1 1 d . . . . .
C31 C 0.7624(3) 0.0893(2) 0.32810(11) 0.0609(8) Uani 1 1 d . . . . .
C32 C 0.7781(4) -0.0094(3) 0.32690(15) 0.0848(10) Uani 1 1 d . . . . .
H32A H 0.844965 -0.035224 0.331850 0.102 Uiso 1 1 calc R U . . .
C33 C 0.6949(4) -0.0702(3) 0.31837(15) 0.0842(10) Uani 1 1 d . . . . .
H33A H 0.706216 -0.137802 0.317670 0.101 Uiso 1 1 calc R U . . .
C34 C 0.5955(4) -0.0361(3) 0.31080(16) 0.0891(11) Uani 1 1 d . . . . .
H34A H 0.540300 -0.079588 0.304903 0.107 Uiso 1 1 calc R U . . .
C35 C 0.5782(3) 0.0637(2) 0.31202(13) 0.0677(8) Uani 1 1 d . . . . .
H35A H 0.511151 0.088987 0.306911 0.081 Uiso 1 1 calc R U . . .
C36 C 0.6596(3) 0.1235(2) 0.32070(12) 0.0604(7) Uani 1 1 d . . . . .
C37 C 0.29569(19) 0.52739(17) 0.25348(10) 0.0398(6) Uani 1 1 d . . . . .
C38 C 0.2996(2) 0.62353(19) 0.26783(11) 0.0535(7) Uani 1 1 d . . . . .
H38A H 0.317456 0.641011 0.306332 0.064 Uiso 1 1 calc R U . . .
C39 C 0.2784(3) 0.69610(19) 0.22792(12) 0.0586(8) Uani 1 1 d . . . . .
H39A H 0.280389 0.761551 0.239876 0.070 Uiso 1 1 calc R U . . .
C40 C 0.2544(2) 0.67404(17) 0.17107(11) 0.0480(7) Uani 1 1 d . . . . .
H40A H 0.242097 0.722833 0.143051 0.058 Uiso 1 1 calc R U . . .
C41 C 0.24920(18) 0.57723(16) 0.15712(10) 0.0358(5) Uani 1 1 d . . . . .
C42 C 0.26716(17) 0.50326(16) 0.19693(10) 0.0349(5) Uani 1 1 d . . . . .
C43 C 0.19129(17) 0.58063(16) 0.05430(9) 0.0333(5) Uani 1 1 d . . . . .
C44 C 0.08915(19) 0.58525(18) 0.03967(11) 0.0413(6) Uani 1 1 d . . . . .
H44A H 0.039046 0.557640 0.064053 0.050 Uiso 1 1 calc R U . . .
C45 C 0.0606(2) 0.6310(2) -0.01141(12) 0.0518(7) Uani 1 1 d . . . . .
H45A H -0.009742 0.634609 -0.022060 0.062 Uiso 1 1 calc R U . . .
C46 C 0.1326(2) 0.67102(19) -0.04654(11) 0.0531(7) Uani 1 1 d . . . . .
H46A H 0.112183 0.701585 -0.081541 0.064 Uiso 1 1 calc R U . . .
C47 C 0.2344(2) 0.66707(19) -0.03130(11) 0.0502(7) Uani 1 1 d . . . . .
H47A H 0.284289 0.694561 -0.055852 0.060 Uiso 1 1 calc R U . . .
C48 C 0.26420(19) 0.62300(18) 0.01988(11) 0.0424(6) Uani 1 1 d . . . . .
H48A H 0.334273 0.621939 0.031200 0.051 Uiso 1 1 calc R U . . .
C49 C 0.22569(17) 0.43374(16) 0.11731(9) 0.0336(5) Uani 1 1 d . . . . .
C50 C 0.20274(17) 0.35873(16) 0.07415(9) 0.0348(5) Uani 1 1 d . . . . .
C51 C 0.2219(2) 0.36886(19) 0.01565(10) 0.0456(6) Uani 1 1 d . . . . .
H51A H 0.248481 0.427920 0.001488 0.055 Uiso 1 1 calc R U . . .
C52 C 0.2028(2) 0.2936(2) -0.02239(11) 0.0526(7) Uani 1 1 d . . . . .
H52A H 0.215800 0.301681 -0.062403 0.063 Uiso 1 1 calc R U . . .
C53 C 0.1651(2) 0.2076(2) -0.00261(12) 0.0537(7) Uani 1 1 d . . . . .
H53A H 0.152871 0.155894 -0.028690 0.064 Uiso 1 1 calc R U . . .
C54 C 0.1453(2) 0.19683(19) 0.05518(13) 0.0540(7) Uani 1 1 d . . . . .
H54A H 0.119144 0.137404 0.069059 0.065 Uiso 1 1 calc R U . . .
C55 C 0.1630(2) 0.27192(17) 0.09338(11) 0.0441(6) Uani 1 1 d . . . . .
H55A H 0.147800 0.263934 0.133147 0.053 Uiso 1 1 calc R U . . .
Cl1 Cl 0.48011(18) 0.45825(18) 0.07751(13) 0.0957(7) Uani 0.5 1 d . . P A -1
Cl2 Cl 0.5092(2) 0.5299(2) -0.03813(13) 0.1057(9) Uani 0.5 1 d . . P A -1
C56 C 0.5399(5) 0.5421(6) 0.0348(4) 0.081(2) Uani 0.5 1 d . . P A -1
H56A H 0.614845 0.535746 0.039946 0.098 Uiso 0.5 1 calc R U P A -1
H56B H 0.520215 0.607472 0.047710 0.098 Uiso 0.5 1 calc R U P A -1


_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 C12 1.393(3) . ?
N1 C1 1.396(3) . ?
N1 C16 1.419(3) . ?
N2 C24 1.392(3) . ?
N2 C13 1.394(3) . ?
N2 C37 1.423(3) . ?
N3 C36 1.367(4) . ?
N3 C25 1.428(4) . ?
N3 C21 1.428(3) . ?
N4 C41 1.379(3) . ?
N4 C49 1.385(3) . ?
N4 C43 1.435(3) . ?
N5 C49 1.317(3) . ?
N5 C42 1.386(3) . ?
C1 C2 1.389(4) . ?
C1 C6 1.401(4) . ?
C2 C3 1.386(4) . ?
C3 C4 1.389(5) . ?
C4 C5 1.364(5) . ?
C5 C6 1.393(4) . ?
C6 C7 1.440(4) . ?
C7 C8 1.393(4) . ?
C7 C12 1.405(3) . ?
C8 C9 1.366(4) . ?
C9 C10 1.389(4) . ?
C10 C11 1.383(4) . ?
C11 C12 1.388(4) . ?
C13 C14 1.390(4) . ?
C13 C18 1.401(3) . ?
C14 C15 1.378(4) . ?
C15 C16 1.402(3) . ?
C16 C17 1.382(3) . ?
C17 C18 1.390(3) . ?
C18 C19 1.447(3) . ?
C19 C20 1.388(3) . ?
C19 C24 1.405(3) . ?
C20 C21 1.377(3) . ?
C21 C22 1.400(3) . ?
C22 C23 1.374(4) . ?
C23 C24 1.388(3) . ?
C25 C26 1.376(5) . ?
C25 C30 1.395(4) . ?
C26 C27 1.381(5) . ?
C27 C28 1.372(6) . ?
C28 C29 1.379(6) . ?
C29 C30 1.401(5) . ?
C30 C31 1.439(5) . ?
C31 C32 1.387(5) . ?
C31 C36 1.433(4) . ?
C32 C33 1.389(6) . ?
C33 C34 1.392(6) . ?
C34 C35 1.404(5) . ?
C35 C36 1.363(5) . ?
C37 C38 1.376(3) . ?
C37 C42 1.397(3) . ?
C38 C39 1.393(4) . ?
C39 C40 1.383(4) . ?
C40 C41 1.384(3) . ?
C41 C42 1.398(3) . ?
C43 C44 1.375(3) . ?
C43 C48 1.381(3) . ?
C44 C45 1.390(3) . ?
C45 C46 1.369(4) . ?
C46 C47 1.373(4) . ?
C47 C48 1.385(3) . ?
C49 C50 1.471(3) . ?
C50 C51 1.387(3) . ?
C50 C55 1.388(3) . ?
C51 C52 1.387(4) . ?
C52 C53 1.372(4) . ?
C53 C54 1.373(4) . ?
C54 C55 1.385(4) . ?
Cl1 C56 1.721(8) . ?
Cl2 C56 1.738(8) . ?

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
C12 N1 C1 107.9(2) . . ?
C12 N1 C16 125.9(2) . . ?
C1 N1 C16 126.0(2) . . ?
C24 N2 C13 108.16(18) . . ?
C24 N2 C37 124.0(2) . . ?
C13 N2 C37 125.1(2) . . ?
C36 N3 C25 109.2(2) . . ?
C36 N3 C21 124.9(3) . . ?
C25 N3 C21 125.8(2) . . ?
C41 N4 C49 106.51(17) . . ?
C41 N4 C43 124.39(18) . . ?
C49 N4 C43 128.90(18) . . ?
C49 N5 C42 104.97(18) . . ?
C2 C1 N1 128.9(3) . . ?
C2 C1 C6 121.7(2) . . ?
N1 C1 C6 109.3(2) . . ?
C3 C2 C1 116.7(3) . . ?
C2 C3 C4 122.0(3) . . ?
C5 C4 C3 120.8(3) . . ?
C4 C5 C6 119.0(3) . . ?
C5 C6 C1 119.7(3) . . ?
C5 C6 C7 133.4(3) . . ?
C1 C6 C7 106.8(2) . . ?
C8 C7 C12 119.4(3) . . ?
C8 C7 C6 133.5(2) . . ?
C12 C7 C6 107.0(2) . . ?
C9 C8 C7 119.3(3) . . ?
C8 C9 C10 120.7(3) . . ?
C11 C10 C9 121.7(3) . . ?
C10 C11 C12 117.4(2) . . ?
C11 C12 N1 129.5(2) . . ?
C11 C12 C7 121.4(2) . . ?
N1 C12 C7 109.0(2) . . ?
C14 C13 N2 129.4(2) . . ?
C14 C13 C18 121.3(2) . . ?
N2 C13 C18 109.2(2) . . ?
C15 C14 C13 117.9(2) . . ?
C14 C15 C16 121.2(2) . . ?
C17 C16 C15 120.7(2) . . ?
C17 C16 N1 120.0(2) . . ?
C15 C16 N1 119.3(2) . . ?
C16 C17 C18 118.6(2) . . ?
C17 C18 C13 120.2(2) . . ?
C17 C18 C19 133.0(2) . . ?
C13 C18 C19 106.77(19) . . ?
C20 C19 C24 119.9(2) . . ?
C20 C19 C18 133.3(2) . . ?
C24 C19 C18 106.76(19) . . ?
C21 C20 C19 118.3(2) . . ?
C20 C21 C22 121.0(2) . . ?
C20 C21 N3 119.8(2) . . ?
C22 C21 N3 119.1(2) . . ?
C23 C22 C21 121.6(2) . . ?
C22 C23 C24 117.1(2) . . ?
C23 C24 N2 129.0(2) . . ?
C23 C24 C19 121.9(2) . . ?
N2 C24 C19 109.0(2) . . ?
C26 C25 C30 123.4(3) . . ?
C26 C25 N3 128.4(3) . . ?
C30 C25 N3 108.1(3) . . ?
C25 C26 C27 116.8(3) . . ?
C28 C27 C26 121.5(4) . . ?
C27 C28 C29 121.5(4) . . ?
C28 C29 C30 118.6(3) . . ?
C25 C30 C29 118.1(4) . . ?
C25 C30 C31 107.3(3) . . ?
C29 C30 C31 134.6(3) . . ?
C32 C31 C36 117.7(4) . . ?
C32 C31 C30 135.0(3) . . ?
C36 C31 C30 107.3(3) . . ?
C31 C32 C33 119.1(4) . . ?
C32 C33 C34 122.6(4) . . ?
C33 C34 C35 119.0(4) . . ?
C36 C35 C34 118.6(4) . . ?
C35 C36 N3 128.9(3) . . ?
C35 C36 C31 123.0(3) . . ?
N3 C36 C31 108.1(3) . . ?
C38 C37 C42 117.9(2) . . ?
C38 C37 N2 120.5(2) . . ?
C42 C37 N2 121.6(2) . . ?
C37 C38 C39 122.3(2) . . ?
C40 C39 C38 120.8(2) . . ?
C39 C40 C41 116.5(2) . . ?
N4 C41 C40 131.0(2) . . ?
N4 C41 C42 105.42(19) . . ?
C40 C41 C42 123.5(2) . . ?
N5 C42 C37 130.7(2) . . ?
N5 C42 C41 110.45(19) . . ?
C37 C42 C41 118.8(2) . . ?
C44 C43 C48 120.8(2) . . ?
C44 C43 N4 119.9(2) . . ?
C48 C43 N4 119.3(2) . . ?
C43 C44 C45 118.8(2) . . ?
C46 C45 C44 120.7(2) . . ?
C45 C46 C47 120.2(2) . . ?
C46 C47 C48 120.0(3) . . ?
C43 C48 C47 119.5(2) . . ?
N5 C49 N4 112.65(19) . . ?
N5 C49 C50 123.1(2) . . ?
N4 C49 C50 124.28(19) . . ?
C51 C50 C55 118.3(2) . . ?
C51 C50 C49 123.6(2) . . ?
C55 C50 C49 118.1(2) . . ?
C50 C51 C52 120.7(2) . . ?
C53 C52 C51 120.4(3) . . ?
C52 C53 C54 119.5(2) . . ?
C53 C54 C55 120.5(3) . . ?
C54 C55 C50 120.6(2) . . ?
Cl1 C56 Cl2 113.0(5) . . ?

_refine_diff_density_max         0.593
_refine_diff_density_min         -0.324
_refine_diff_density_rms         0.048



