# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_dncp
_database_code_depnum_ccdc_archive 'CCDC 2044550'
loop_
_audit_author_name
_audit_author_address
ZhanZhang
;University
China
;
_audit_update_record             
;
2021-01-13 deposited with the CCDC.	2021-02-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H30 Cl2 N4'
_chemical_formula_sum            'C40 H30 Cl2 N4'
_chemical_formula_weight         637.58

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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'

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                   18.3920(8)
_cell_length_b                   12.0721(5)
_cell_length_c                   14.3164(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.390(2)
_cell_angle_gamma                90.00
_cell_volume                     3178.6(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    7539
_cell_measurement_theta_min      2.47
_cell_measurement_theta_max      22.58

_exptl_crystal_description       plate
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.332
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1328
_exptl_absorpt_coefficient_mu    0.241
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.883
_exptl_absorpt_correction_T_max  0.995
_exptl_absorpt_process_details   SADABS,Sheldrick,2008

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker X8 APEX II'
_diffrn_measurement_method       'area detector'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            29927
_diffrn_reflns_av_R_equivalents  0.0450
_diffrn_reflns_av_sigmaI/netI    0.0320
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.02
_diffrn_reflns_theta_max         22.64
_reflns_number_total             4218
_reflns_number_gt                3212
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT, SADABS and XPREP'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0506P)²+1.8090P] 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         4218
_refine_ls_number_parameters     429
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0581
_refine_ls_R_factor_gt           0.0361
_refine_ls_wR_factor_ref         0.0975
_refine_ls_wR_factor_gt          0.0854
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_restrained_S_all      0.998
_refine_ls_shift/su_max          0.002
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.10229(13) 0.0790(2) 0.17174(17) 0.0280(6) Uani 1 1 d . . .
C2 C 0.16947(13) 0.0602(2) 0.13461(16) 0.0253(6) Uani 1 1 d . . .
H2 H 0.2139 0.0895 0.1580 0.030 Uiso 1 1 calc R . .
C3 C 0.16229(13) -0.0092(2) 0.05646(16) 0.0259(6) Uani 1 1 d . . .
C4 C 0.08976(14) -0.0323(2) 0.04776(19) 0.0374(7) Uani 1 1 d . . .
H4 H 0.0683 -0.0787 0.0017 0.045 Uiso 1 1 calc R . .
C5 C 0.22453(14) -0.0546(2) -0.00056(17) 0.0309(6) Uani 1 1 d . . .
C6 C 0.27193(13) -0.2449(2) 0.05802(18) 0.0288(6) Uani 1 1 d . . .
H6 H 0.2534 -0.2895 0.0086 0.035 Uiso 1 1 calc R . .
C7 C 0.26648(13) -0.1319(2) 0.06373(16) 0.0248(6) Uani 1 1 d . . .
C8 C 0.30130(13) -0.1012(2) 0.14806(16) 0.0244(6) Uani 1 1 d . . .
H8 H 0.3066 -0.0276 0.1706 0.029 Uiso 1 1 calc R . .
C9 C 0.32635(12) -0.1951(2) 0.19239(16) 0.0221(6) Uani 1 1 d . . .
C10 C 0.36560(12) -0.20893(19) 0.27871(16) 0.0219(6) Uani 1 1 d . . .
C11 C 0.36039(12) -0.13357(19) 0.35131(16) 0.0214(6) Uani 1 1 d . . .
C12 C 0.40908(13) -0.1259(2) 0.43124(16) 0.0237(6) Uani 1 1 d . . .
H12 H 0.4495 -0.1726 0.4442 0.028 Uiso 1 1 calc R . .
C13 C 0.38633(13) -0.0404(2) 0.48337(17) 0.0243(6) Uani 1 1 d . . .
H13 H 0.4082 -0.0142 0.5395 0.029 Uiso 1 1 calc R . .
C14 C 0.32204(12) 0.0045(2) 0.43777(16) 0.0213(6) Uani 1 1 d . . .
C15 C 0.27797(13) 0.0905(2) 0.47433(16) 0.0220(6) Uani 1 1 d . . .
C16 C 0.21476(13) 0.1299(2) 0.43322(16) 0.0238(6) Uani 1 1 d . . .
C17 C 0.16617(14) 0.2133(2) 0.46839(18) 0.0290(6) Uani 1 1 d . . .
H17 H 0.1722 0.2526 0.5254 0.035 Uiso 1 1 calc R . .
C18 C 0.11119(14) 0.2267(2) 0.40793(18) 0.0317(7) Uani 1 1 d . . .
H18 H 0.0716 0.2764 0.4152 0.038 Uiso 1 1 calc R . .
C19 C 0.12191(13) 0.1530(2) 0.32982(17) 0.0273(6) Uani 1 1 d . . .
C20 C 0.07959(13) 0.1432(2) 0.25163(18) 0.0292(6) Uani 1 1 d . . .
C21 C 0.27289(16) 0.0417(2) -0.03170(19) 0.0406(7) Uani 1 1 d . . .
H21A H 0.2937 0.0785 0.0234 0.061 Uiso 1 1 calc R . .
H21B H 0.2437 0.0950 -0.0675 0.061 Uiso 1 1 calc R . .
H21C H 0.3122 0.0133 -0.0709 0.061 Uiso 1 1 calc R . .
C22 C 0.19625(16) -0.1169(3) -0.08642(18) 0.0450(8) Uani 1 1 d . . .
H22A H 0.2373 -0.1494 -0.1201 0.068 Uiso 1 1 calc R . .
H22B H 0.1702 -0.0654 -0.1276 0.068 Uiso 1 1 calc R . .
H22C H 0.1632 -0.1759 -0.0666 0.068 Uiso 1 1 calc R . .
C23 C 0.41264(13) -0.3083(2) 0.28795(16) 0.0231(6) Uani 1 1 d . . .
C24 C 0.45526(13) -0.3433(2) 0.21342(18) 0.0285(6) Uani 1 1 d . . .
H24 H 0.4557 -0.3011 0.1574 0.034 Uiso 1 1 calc R . .
C25 C 0.49682(14) -0.4382(2) 0.2195(2) 0.0364(7) Uani 1 1 d . . .
H25 H 0.5258 -0.4604 0.1681 0.044 Uiso 1 1 calc R . .
C26 C 0.49652(14) -0.5011(2) 0.3000(2) 0.0396(7) Uani 1 1 d . . .
H26 H 0.5243 -0.5673 0.3037 0.048 Uiso 1 1 calc R . .
C27 C 0.45579(15) -0.4672(2) 0.3748(2) 0.0384(7) Uani 1 1 d . . .
H27 H 0.4561 -0.5096 0.4307 0.046 Uiso 1 1 calc R . .
C28 C 0.41389(14) -0.3711(2) 0.36941(18) 0.0300(6) Uani 1 1 d . . .
H28 H 0.3860 -0.3484 0.4217 0.036 Uiso 1 1 calc R . .
C29 C 0.30090(14) 0.1432(2) 0.56423(16) 0.0253(6) Uani 1 1 d . . .
C30 C 0.35978(14) 0.2153(2) 0.57015(17) 0.0289(6) Uani 1 1 d . . .
C31 C 0.37958(16) 0.2697(2) 0.65092(19) 0.0423(8) Uani 1 1 d . . .
H31 H 0.4206 0.3176 0.6519 0.051 Uiso 1 1 calc R . .
C32 C 0.33928(19) 0.2537(3) 0.7297(2) 0.0514(9) Uani 1 1 d . . .
H32 H 0.3519 0.2920 0.7855 0.062 Uiso 1 1 calc R . .
C33 C 0.28120(18) 0.1834(3) 0.72905(18) 0.0452(8) Uani 1 1 d . . .
H33 H 0.2531 0.1733 0.7838 0.054 Uiso 1 1 calc R . .
C34 C 0.26365(15) 0.1270(2) 0.64789(18) 0.0353(7) Uani 1 1 d . . .
C35 C 0.00864(14) 0.2021(2) 0.2447(2) 0.0371(7) Uani 1 1 d . . .
C36 C -0.04531(16) 0.1862(3) 0.3095(2) 0.0511(9) Uani 1 1 d . . .
H36 H -0.0379 0.1362 0.3599 0.061 Uiso 1 1 calc R . .
C37 C -0.11121(17) 0.2438(3) 0.3012(3) 0.0672(11) Uani 1 1 d . . .
H37 H -0.1484 0.2322 0.3458 0.081 Uiso 1 1 calc R . .
C38 C -0.1221(2) 0.3157(3) 0.2299(3) 0.0709(12) Uani 1 1 d . . .
H38 H -0.1670 0.3544 0.2250 0.085 Uiso 1 1 calc R . .
C39 C -0.06934(19) 0.3334(3) 0.1651(3) 0.0655(10) Uani 1 1 d . . .
H39 H -0.0770 0.3847 0.1157 0.079 Uiso 1 1 calc R . .
C40 C -0.00428(17) 0.2755(3) 0.1722(2) 0.0514(9) Uani 1 1 d . . .
H40 H 0.0321 0.2865 0.1263 0.062 Uiso 1 1 calc R . .
N1 N 0.05341(13) 0.0228(2) 0.11649(16) 0.0388(6) Uani 1 1 d . . .
N2 N 0.30824(11) -0.2826(2) 0.13485(15) 0.0274(5) Uani 1 1 d . . .
N3 N 0.30809(10) -0.05031(16) 0.35766(13) 0.0218(5) Uani 1 1 d . . .
N4 N 0.18615(11) 0.09604(19) 0.34962(15) 0.0255(5) Uani 1 1 d . . .
Cl1 Cl 0.41028(3) 0.24270(6) 0.47027(5) 0.0352(2) Uani 1 1 d . . .
Cl2 Cl 0.19165(5) 0.03347(7) 0.65115(5) 0.0539(2) Uani 1 1 d . . .
H1N H 0.0097(17) 0.014(3) 0.130(2) 0.051(10) Uiso 1 1 d . . .
H2N H 0.3153(16) -0.350(3) 0.150(2) 0.048(10) Uiso 1 1 d . . .
H4N H 0.2046(15) 0.045(2) 0.3179(19) 0.041(9) Uiso 1 1 d . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.367(3) . ?
C1 N1 1.373(3) . ?
C1 C20 1.446(4) . ?
C2 C3 1.404(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.367(4) . ?
C3 C5 1.513(4) . ?
C4 N1 1.366(3) . ?
C4 H4 0.9500 . ?
C5 C7 1.518(3) . ?
C5 C22 1.530(4) . ?
C5 C21 1.532(4) . ?
C6 N2 1.361(3) . ?
C6 C7 1.371(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.412(3) . ?
C8 C9 1.378(3) . ?
C8 H8 0.9500 . ?
C9 N2 1.379(3) . ?
C9 C10 1.437(3) . ?
C10 C11 1.385(3) . ?
C10 C23 1.484(3) . ?
C11 N3 1.395(3) . ?
C11 C12 1.451(3) . ?
C12 C13 1.342(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.452(3) . ?
C13 H13 0.9500 . ?
C14 N3 1.347(3) . ?
C14 C15 1.420(3) . ?
C15 C16 1.384(3) . ?
C15 C29 1.494(3) . ?
C16 N4 1.367(3) . ?
C16 C17 1.440(3) . ?
C17 C18 1.336(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.443(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.364(3) . ?
C19 N4 1.395(3) . ?
C20 C35 1.489(4) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C28 1.391(3) . ?
C23 C24 1.394(3) . ?
C24 C25 1.380(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.380(4) . ?
C25 H25 0.9500 . ?
C26 C27 1.373(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.395(4) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 C30 1.391(4) . ?
C29 C34 1.398(4) . ?
C30 C31 1.377(4) . ?
C30 Cl1 1.742(3) . ?
C31 C32 1.368(4) . ?
C31 H31 0.9500 . ?
C32 C33 1.364(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.383(4) . ?
C33 H33 0.9500 . ?
C34 Cl2 1.741(3) . ?
C35 C36 1.376(4) . ?
C35 C40 1.384(4) . ?
C36 C37 1.401(5) . ?
C36 H36 0.9500 . ?
C37 C38 1.354(5) . ?
C37 H37 0.9500 . ?
C38 C39 1.364(5) . ?
C38 H38 0.9500 . ?
C39 C40 1.389(4) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
N1 H1N 0.83(3) . ?
N2 H2N 0.85(3) . ?
N4 H4N 0.84(3) . ?

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
C2 C1 N1 106.5(2) . . ?
C2 C1 C20 131.5(2) . . ?
N1 C1 C20 122.0(2) . . ?
C1 C2 C3 109.2(2) . . ?
C1 C2 H2 125.4 . . ?
C3 C2 H2 125.4 . . ?
C4 C3 C2 106.3(2) . . ?
C4 C3 C5 128.2(2) . . ?
C2 C3 C5 125.4(2) . . ?
N1 C4 C3 108.5(2) . . ?
N1 C4 H4 125.7 . . ?
C3 C4 H4 125.7 . . ?
C3 C5 C7 106.17(19) . . ?
C3 C5 C22 110.9(2) . . ?
C7 C5 C22 110.7(2) . . ?
C3 C5 C21 109.0(2) . . ?
C7 C5 C21 110.4(2) . . ?
C22 C5 C21 109.5(2) . . ?
N2 C6 C7 108.7(2) . . ?
N2 C6 H6 125.7 . . ?
C7 C6 H6 125.7 . . ?
C6 C7 C8 106.2(2) . . ?
C6 C7 C5 127.8(2) . . ?
C8 C7 C5 125.7(2) . . ?
C9 C8 C7 109.0(2) . . ?
C9 C8 H8 125.5 . . ?
C7 C8 H8 125.5 . . ?
C8 C9 N2 106.1(2) . . ?
C8 C9 C10 131.0(2) . . ?
N2 C9 C10 122.9(2) . . ?
C11 C10 C9 122.2(2) . . ?
C11 C10 C23 120.5(2) . . ?
C9 C10 C23 117.4(2) . . ?
C10 C11 N3 125.0(2) . . ?
C10 C11 C12 126.0(2) . . ?
N3 C11 C12 109.0(2) . . ?
C13 C12 C11 107.1(2) . . ?
C13 C12 H12 126.4 . . ?
C11 C12 H12 126.4 . . ?
C12 C13 C14 107.0(2) . . ?
C12 C13 H13 126.5 . . ?
C14 C13 H13 126.5 . . ?
N3 C14 C15 124.6(2) . . ?
N3 C14 C13 110.5(2) . . ?
C15 C14 C13 124.9(2) . . ?
C16 C15 C14 125.1(2) . . ?
C16 C15 C29 116.8(2) . . ?
C14 C15 C29 118.1(2) . . ?
N4 C16 C15 125.9(2) . . ?
N4 C16 C17 106.2(2) . . ?
C15 C16 C17 127.8(2) . . ?
C18 C17 C16 109.1(2) . . ?
C18 C17 H17 125.5 . . ?
C16 C17 H17 125.5 . . ?
C17 C18 C19 108.7(2) . . ?
C17 C18 H18 125.6 . . ?
C19 C18 H18 125.6 . . ?
C20 C19 N4 127.0(2) . . ?
C20 C19 C18 127.5(2) . . ?
N4 C19 C18 105.5(2) . . ?
C19 C20 C1 122.0(2) . . ?
C19 C20 C35 120.6(2) . . ?
C1 C20 C35 117.5(2) . . ?
C5 C21 H21A 109.5 . . ?
C5 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C5 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C5 C22 H22A 109.5 . . ?
C5 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C5 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C28 C23 C24 118.0(2) . . ?
C28 C23 C10 121.4(2) . . ?
C24 C23 C10 120.5(2) . . ?
C25 C24 C23 121.2(3) . . ?
C25 C24 H24 119.4 . . ?
C23 C24 H24 119.4 . . ?
C26 C25 C24 120.3(3) . . ?
C26 C25 H25 119.9 . . ?
C24 C25 H25 119.9 . . ?
C27 C26 C25 119.5(3) . . ?
C27 C26 H26 120.2 . . ?
C25 C26 H26 120.2 . . ?
C26 C27 C28 120.6(3) . . ?
C26 C27 H27 119.7 . . ?
C28 C27 H27 119.7 . . ?
C23 C28 C27 120.4(2) . . ?
C23 C28 H28 119.8 . . ?
C27 C28 H28 119.8 . . ?
C30 C29 C34 114.9(2) . . ?
C30 C29 C15 122.3(2) . . ?
C34 C29 C15 122.7(2) . . ?
C31 C30 C29 123.4(3) . . ?
C31 C30 Cl1 117.3(2) . . ?
C29 C30 Cl1 119.19(18) . . ?
C32 C31 C30 118.9(3) . . ?
C32 C31 H31 120.5 . . ?
C30 C31 H31 120.5 . . ?
C33 C32 C31 120.7(3) . . ?
C33 C32 H32 119.6 . . ?
C31 C32 H32 119.6 . . ?
C32 C33 C34 119.4(3) . . ?
C32 C33 H33 120.3 . . ?
C34 C33 H33 120.3 . . ?
C33 C34 C29 122.5(3) . . ?
C33 C34 Cl2 118.0(2) . . ?
C29 C34 Cl2 119.4(2) . . ?
C36 C35 C40 118.3(3) . . ?
C36 C35 C20 121.6(3) . . ?
C40 C35 C20 120.1(3) . . ?
C35 C36 C37 120.1(3) . . ?
C35 C36 H36 120.0 . . ?
C37 C36 H36 120.0 . . ?
C38 C37 C36 120.3(4) . . ?
C38 C37 H37 119.8 . . ?
C36 C37 H37 119.8 . . ?
C37 C38 C39 120.7(3) . . ?
C37 C38 H38 119.6 . . ?
C39 C38 H38 119.6 . . ?
C38 C39 C40 119.2(4) . . ?
C38 C39 H39 120.4 . . ?
C40 C39 H39 120.4 . . ?
C35 C40 C39 121.3(3) . . ?
C35 C40 H40 119.3 . . ?
C39 C40 H40 119.3 . . ?
C4 N1 C1 109.5(2) . . ?
C4 N1 H1N 126(2) . . ?
C1 N1 H1N 123(2) . . ?
C6 N2 C9 110.0(2) . . ?
C6 N2 H2N 127(2) . . ?
C9 N2 H2N 123(2) . . ?
C14 N3 C11 106.37(18) . . ?
C16 N4 C19 110.6(2) . . ?
C16 N4 H4N 122.6(19) . . ?
C19 N4 H4N 126.7(19) . . ?

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
N1 C1 C2 C3 -0.7(3) . . . . ?
C20 C1 C2 C3 179.6(3) . . . . ?
C1 C2 C3 C4 -0.4(3) . . . . ?
C1 C2 C3 C5 -176.3(2) . . . . ?
C2 C3 C4 N1 1.3(3) . . . . ?
C5 C3 C4 N1 177.1(2) . . . . ?
C4 C3 C5 C7 -109.3(3) . . . . ?
C2 C3 C5 C7 65.7(3) . . . . ?
C4 C3 C5 C22 11.0(4) . . . . ?
C2 C3 C5 C22 -174.0(2) . . . . ?
C4 C3 C5 C21 131.7(3) . . . . ?
C2 C3 C5 C21 -53.3(3) . . . . ?
N2 C6 C7 C8 0.0(3) . . . . ?
N2 C6 C7 C5 -173.6(2) . . . . ?
C3 C5 C7 C6 111.4(3) . . . . ?
C22 C5 C7 C6 -9.0(4) . . . . ?
C21 C5 C7 C6 -130.5(3) . . . . ?
C3 C5 C7 C8 -61.0(3) . . . . ?
C22 C5 C7 C8 178.5(2) . . . . ?
C21 C5 C7 C8 57.0(3) . . . . ?
C6 C7 C8 C9 -0.7(3) . . . . ?
C5 C7 C8 C9 173.1(2) . . . . ?
C7 C8 C9 N2 1.1(3) . . . . ?
C7 C8 C9 C10 179.3(2) . . . . ?
C8 C9 C10 C11 27.0(4) . . . . ?
N2 C9 C10 C11 -155.1(2) . . . . ?
C8 C9 C10 C23 -153.1(2) . . . . ?
N2 C9 C10 C23 24.8(3) . . . . ?
C9 C10 C11 N3 13.0(4) . . . . ?
C23 C10 C11 N3 -166.9(2) . . . . ?
C9 C10 C11 C12 -165.1(2) . . . . ?
C23 C10 C11 C12 15.0(4) . . . . ?
C10 C11 C12 C13 178.2(2) . . . . ?
N3 C11 C12 C13 -0.1(3) . . . . ?
C11 C12 C13 C14 1.4(3) . . . . ?
C12 C13 C14 N3 -2.4(3) . . . . ?
C12 C13 C14 C15 174.9(2) . . . . ?
N3 C14 C15 C16 0.1(4) . . . . ?
C13 C14 C15 C16 -176.8(2) . . . . ?
N3 C14 C15 C29 -179.9(2) . . . . ?
C13 C14 C15 C29 3.1(4) . . . . ?
C14 C15 C16 N4 -2.8(4) . . . . ?
C29 C15 C16 N4 177.3(2) . . . . ?
C14 C15 C16 C17 177.2(2) . . . . ?
C29 C15 C16 C17 -2.7(4) . . . . ?
N4 C16 C17 C18 0.5(3) . . . . ?
C15 C16 C17 C18 -179.5(2) . . . . ?
C16 C17 C18 C19 -0.6(3) . . . . ?
C17 C18 C19 C20 -177.7(3) . . . . ?
C17 C18 C19 N4 0.4(3) . . . . ?
N4 C19 C20 C1 -7.8(4) . . . . ?
C18 C19 C20 C1 170.0(2) . . . . ?
N4 C19 C20 C35 174.2(2) . . . . ?
C18 C19 C20 C35 -8.1(4) . . . . ?
C2 C1 C20 C19 -33.5(4) . . . . ?
N1 C1 C20 C19 146.9(3) . . . . ?
C2 C1 C20 C35 144.6(3) . . . . ?
N1 C1 C20 C35 -35.0(4) . . . . ?
C11 C10 C23 C28 43.4(3) . . . . ?
C9 C10 C23 C28 -136.5(2) . . . . ?
C11 C10 C23 C24 -138.8(2) . . . . ?
C9 C10 C23 C24 41.3(3) . . . . ?
C28 C23 C24 C25 0.8(4) . . . . ?
C10 C23 C24 C25 -177.1(2) . . . . ?
C23 C24 C25 C26 0.4(4) . . . . ?
C24 C25 C26 C27 -1.4(4) . . . . ?
C25 C26 C27 C28 1.1(4) . . . . ?
C24 C23 C28 C27 -1.1(4) . . . . ?
C10 C23 C28 C27 176.8(2) . . . . ?
C26 C27 C28 C23 0.2(4) . . . . ?
C16 C15 C29 C30 -107.0(3) . . . . ?
C14 C15 C29 C30 73.0(3) . . . . ?
C16 C15 C29 C34 70.8(3) . . . . ?
C14 C15 C29 C34 -109.1(3) . . . . ?
C34 C29 C30 C31 -1.7(4) . . . . ?
C15 C29 C30 C31 176.3(2) . . . . ?
C34 C29 C30 Cl1 -179.73(19) . . . . ?
C15 C29 C30 Cl1 -1.7(3) . . . . ?
C29 C30 C31 C32 -0.7(4) . . . . ?
Cl1 C30 C31 C32 177.3(2) . . . . ?
C30 C31 C32 C33 1.2(5) . . . . ?
C31 C32 C33 C34 0.7(5) . . . . ?
C32 C33 C34 C29 -3.4(4) . . . . ?
C32 C33 C34 Cl2 177.3(2) . . . . ?
C30 C29 C34 C33 3.8(4) . . . . ?
C15 C29 C34 C33 -174.2(2) . . . . ?
C30 C29 C34 Cl2 -176.89(19) . . . . ?
C15 C29 C34 Cl2 5.1(3) . . . . ?
C19 C20 C35 C36 -57.2(4) . . . . ?
C1 C20 C35 C36 124.7(3) . . . . ?
C19 C20 C35 C40 122.4(3) . . . . ?
C1 C20 C35 C40 -55.7(4) . . . . ?
C40 C35 C36 C37 -0.2(4) . . . . ?
C20 C35 C36 C37 179.5(3) . . . . ?
C35 C36 C37 C38 -0.4(5) . . . . ?
C36 C37 C38 C39 0.1(5) . . . . ?
C37 C38 C39 C40 0.8(5) . . . . ?
C36 C35 C40 C39 1.1(4) . . . . ?
C20 C35 C40 C39 -178.6(3) . . . . ?
C38 C39 C40 C35 -1.4(5) . . . . ?
C3 C4 N1 C1 -1.8(3) . . . . ?
C2 C1 N1 C4 1.6(3) . . . . ?
C20 C1 N1 C4 -178.8(2) . . . . ?
C7 C6 N2 C9 0.7(3) . . . . ?
C8 C9 N2 C6 -1.1(3) . . . . ?
C10 C9 N2 C6 -179.5(2) . . . . ?
C15 C14 N3 C11 -175.0(2) . . . . ?
C13 C14 N3 C11 2.3(3) . . . . ?
C10 C11 N3 C14 -179.8(2) . . . . ?
C12 C11 N3 C14 -1.4(2) . . . . ?
C15 C16 N4 C19 179.8(2) . . . . ?
C17 C16 N4 C19 -0.2(3) . . . . ?
C20 C19 N4 C16 178.1(3) . . . . ?
C18 C19 N4 C16 -0.1(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        22.64
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.286
_refine_diff_density_min         -0.250
_refine_diff_density_rms         0.042

# start Validation Reply Form
_vrf_THETM01_dd306               
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: This is resulted by the crystal quality which is thin
and slim.
;
####################################################################### 
# 
# 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_dncpo
_database_code_depnum_ccdc_archive 'CCDC 2044551'
loop_
_audit_author_name
_audit_author_address
ZhanZhang
;University
China
;
_audit_update_record             
;
2021-01-13 deposited with the CCDC.	2021-02-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C46 H42 Cl2 N4 O2'
_chemical_formula_weight         753.74

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'
O O 0.0492 0.0322 '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           triclinic
_symmetry_space_group_name_H-M   'P -1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   15.3032(3)
_cell_length_b                   16.6779(3)
_cell_length_c                   17.5125(4)
_cell_angle_alpha                64.7140(10)
_cell_angle_beta                 73.3610(10)
_cell_angle_gamma                77.8950(10)
_cell_volume                     3852.41(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    90.0(1)
_cell_measurement_reflns_used    9993
_cell_measurement_theta_min      3.68
_cell_measurement_theta_max      65.55

_exptl_crystal_description       plate
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.300
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1584
_exptl_absorpt_coefficient_mu    1.863
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.847
_exptl_absorpt_correction_T_max  0.963
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      90.0(1)
_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  'Bruker APEX DUO'
_diffrn_measurement_method       'area detector'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            34973
_diffrn_reflns_av_R_equivalents  0.0525
_diffrn_reflns_av_sigmaI/netI    0.0545
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.86
_diffrn_reflns_theta_max         66.15
_reflns_number_total             13113
_reflns_number_gt                10023
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
The material crystallizes with two molecules in the asymmetric unit, in addition to two 
molecules of hexane.  One hexane molecule has disorder that is modeled in two
 orientations, except for C91, which was split into three orientations. All non-hydrogen 
atoms except C91Cwere refined anisotropically.  NH hydrogens were located in 
difference maps and refined isotropically.  All other hydrogen atoms were placed 
in calculated positions.  

SADI 0.01 C87 C88 C88 C89 C89 C90 C90 C91 C91 C92
SADI 0.01 C87 C89 C88 C90 C89 C91 C90 C92
SADI 0.01 C87B C88B C88B C89B C89B C90B C90B C91B C91 C92B
SADI 0.01 C87B C89B C88B C90B C89B C91B C90B C92B
ISOR
SIMU
 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)+(0.0733P)²+3.5924P] 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         13113
_refine_ls_number_parameters     1064
_refine_ls_number_restraints     1557
_refine_ls_R_factor_all          0.0762
_refine_ls_R_factor_gt           0.0552
_refine_ls_wR_factor_ref         0.1517
_refine_ls_wR_factor_gt          0.1372
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      0.979
_refine_ls_shift/su_max          0.025
_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
H2N H 0.481(2) 0.566(2) 0.247(2) 0.023(8) Uiso 1 1 d . . .
H1N H 0.705(2) 0.764(2) 0.025(2) 0.026(8) Uiso 1 1 d . . .
H4N H 0.711(2) 0.315(2) 0.509(2) 0.028(8) Uiso 1 1 d . . .
H8N H 1.102(2) -0.223(2) 0.513(2) 0.023(8) Uiso 1 1 d . . .
H5N H 1.124(3) 0.175(3) -0.002(3) 0.047(10) Uiso 1 1 d . . .
H7N H 0.878(2) -0.022(2) 0.367(2) 0.031(9) Uiso 1 1 d . . .
C1 C 0.76877(18) 0.67998(17) 0.11298(17) 0.0244(6) Uani 1 1 d U . .
C2 C 0.73605(18) 0.59714(17) 0.18687(17) 0.0222(6) Uani 1 1 d U . .
C3 C 0.65452(18) 0.58828(16) 0.17768(16) 0.0209(5) Uani 1 1 d U . .
H3 H 0.6193 0.5395 0.2140 0.025 Uiso 1 1 calc R . .
C4 C 0.62829(18) 0.66410(16) 0.10431(16) 0.0206(5) Uani 1 1 d U . .
C5 C 0.54919(18) 0.68616(16) 0.07611(16) 0.0201(5) Uani 1 1 d U . .
C6 C 0.46612(18) 0.64253(16) 0.12258(17) 0.0206(5) Uani 1 1 d U . .
C7 C 0.38788(19) 0.65594(18) 0.09084(17) 0.0249(6) Uani 1 1 d U . .
H7 H 0.3814 0.6924 0.0333 0.030 Uiso 1 1 calc R . .
C8 C 0.32127(19) 0.60693(18) 0.15773(18) 0.0249(6) Uani 1 1 d U . .
H8 H 0.2613 0.6042 0.1541 0.030 Uiso 1 1 calc R . .
C9 C 0.35786(18) 0.56252(16) 0.23104(17) 0.0204(5) Uani 1 1 d U . .
C10 C 0.31438(17) 0.50981(16) 0.31658(17) 0.0197(5) Uani 1 1 d U . .
C11 C 0.35257(17) 0.46908(15) 0.38850(16) 0.0177(5) Uani 1 1 d U . .
C12 C 0.30287(18) 0.42528(17) 0.47637(17) 0.0223(6) Uani 1 1 d U . .
H12 H 0.2388 0.4204 0.4953 0.027 Uiso 1 1 calc R . .
C13 C 0.36440(18) 0.39279(17) 0.52610(17) 0.0220(6) Uani 1 1 d U . .
H13 H 0.3523 0.3616 0.5872 0.026 Uiso 1 1 calc R . .
C14 C 0.45352(17) 0.41446(15) 0.46823(16) 0.0187(5) Uani 1 1 d U . .
C15 C 0.53833(17) 0.37909(15) 0.49810(16) 0.0183(5) Uani 1 1 d U . .
C16 C 0.62194(18) 0.40575(16) 0.44898(17) 0.0197(5) Uani 1 1 d U . .
C17 C 0.64434(17) 0.47930(16) 0.36573(17) 0.0198(5) Uani 1 1 d U . .
H17 H 0.6010 0.5243 0.3381 0.024 Uiso 1 1 calc R . .
C18 C 0.73532(18) 0.47433(16) 0.33350(17) 0.0209(5) Uani 1 1 d U . .
C19 C 0.77636(17) 0.39527(16) 0.40031(17) 0.0206(5) Uani 1 1 d U . .
C20 C 0.79270(18) 0.53716(17) 0.25229(18) 0.0253(6) Uani 1 1 d U . .
C21 C 0.8332(2) 0.59422(19) 0.28155(19) 0.0318(7) Uani 1 1 d U . .
H21A H 0.7838 0.6339 0.3010 0.048 Uiso 1 1 calc R . .
H21B H 0.8783 0.6299 0.2328 0.048 Uiso 1 1 calc R . .
H21C H 0.8629 0.5550 0.3293 0.048 Uiso 1 1 calc R . .
C22 C 0.8708(2) 0.4860(2) 0.2079(2) 0.0367(7) Uani 1 1 d U . .
H22A H 0.9122 0.4510 0.2470 0.055 Uiso 1 1 calc R . .
H22B H 0.9050 0.5285 0.1544 0.055 Uiso 1 1 calc R . .
H22C H 0.8451 0.4461 0.1941 0.055 Uiso 1 1 calc R . .
C23 C 0.54283(18) 0.76232(17) -0.00872(18) 0.0258(6) Uani 1 1 d U . .
C24 C 0.4845(2) 0.8381(2) -0.0122(2) 0.0411(8) Uani 1 1 d U . .
H24 H 0.4489 0.8436 0.0399 0.049 Uiso 1 1 calc R . .
C25 C 0.4773(3) 0.9070(2) -0.0918(3) 0.0558(11) Uani 1 1 d U . .
H25 H 0.4377 0.9597 -0.0938 0.067 Uiso 1 1 calc R . .
C26 C 0.5271(3) 0.8990(2) -0.1674(2) 0.0517(11) Uani 1 1 d U . .
H26 H 0.5206 0.9452 -0.2216 0.062 Uiso 1 1 calc R . .
C27 C 0.5859(3) 0.8247(2) -0.1643(2) 0.0477(9) Uani 1 1 d U . .
H27 H 0.6212 0.8196 -0.2166 0.057 Uiso 1 1 calc R . .
C28 C 0.5947(2) 0.7563(2) -0.08553(19) 0.0351(7) Uani 1 1 d U . .
H28 H 0.6366 0.7051 -0.0842 0.042 Uiso 1 1 calc R . .
C29 C 0.21594(18) 0.49611(16) 0.33108(17) 0.0214(5) Uani 1 1 d U . .
C30 C 0.1934(2) 0.43100(18) 0.31219(19) 0.0277(6) Uani 1 1 d U . .
C31 C 0.1041(2) 0.41087(19) 0.3323(2) 0.0365(8) Uani 1 1 d U . .
H31 H 0.0907 0.3660 0.3187 0.044 Uiso 1 1 calc R . .
C32 C 0.0350(2) 0.4572(2) 0.3722(2) 0.0389(8) Uani 1 1 d U . .
H32 H -0.0263 0.4431 0.3875 0.047 Uiso 1 1 calc R . .
C33 C 0.05360(19) 0.52341(19) 0.39027(19) 0.0320(7) Uani 1 1 d U . .
H33 H 0.0054 0.5556 0.4170 0.038 Uiso 1 1 calc R . .
C34 C 0.14377(19) 0.54295(17) 0.36894(17) 0.0247(6) Uani 1 1 d U . .
C35 C 0.53168(17) 0.30587(16) 0.58608(17) 0.0206(5) Uani 1 1 d U . .
C36 C 0.4946(2) 0.22741(18) 0.60620(19) 0.0298(6) Uani 1 1 d U . .
H36 H 0.4762 0.2194 0.5628 0.036 Uiso 1 1 calc R . .
C37 C 0.4847(2) 0.16174(19) 0.6887(2) 0.0363(7) Uani 1 1 d U . .
H37 H 0.4595 0.1088 0.7017 0.044 Uiso 1 1 calc R . .
C38 C 0.5111(2) 0.17224(18) 0.75272(19) 0.0329(7) Uani 1 1 d U . .
H38 H 0.5034 0.1271 0.8096 0.039 Uiso 1 1 calc R . .
C39 C 0.5488(2) 0.24910(17) 0.73325(17) 0.0256(6) Uani 1 1 d U . .
H39 H 0.5672 0.2568 0.7769 0.031 Uiso 1 1 calc R . .
C40 C 0.55973(18) 0.31480(16) 0.65014(17) 0.0221(5) Uani 1 1 d U . .
H40 H 0.5869 0.3667 0.6370 0.026 Uiso 1 1 calc R . .
N1 N 0.70208(15) 0.71535(15) 0.06621(15) 0.0248(5) Uani 1 1 d U . .
N2 N 0.44645(15) 0.58439(13) 0.20784(14) 0.0190(4) Uani 1 1 d U . .
N3 N 0.44568(14) 0.46199(13) 0.38635(13) 0.0171(4) Uani 1 1 d U . .
N4 N 0.70474(15) 0.36133(14) 0.46807(15) 0.0209(5) Uani 1 1 d U . .
O1 O 0.84165(13) 0.71101(13) 0.09423(13) 0.0324(5) Uani 1 1 d U . .
O2 O 0.85700(12) 0.36425(11) 0.39842(12) 0.0237(4) Uani 1 1 d U . .
Cl1 Cl 0.16630(5) 0.62784(5) 0.39046(5) 0.03140(17) Uani 1 1 d U . .
Cl2 Cl 0.28065(5) 0.36971(5) 0.26500(5) 0.03461(18) Uani 1 1 d U . .
C41 C 1.18550(19) 0.08512(18) 0.08789(18) 0.0289(6) Uani 1 1 d U . .
C42 C 1.14345(19) 0.01576(17) 0.17250(17) 0.0227(6) Uani 1 1 d U . .
C43 C 1.05360(18) 0.02380(17) 0.17433(17) 0.0229(6) Uani 1 1 d U . .
H43 H 1.0099 -0.0118 0.2207 0.027 Uiso 1 1 calc R . .
C44 C 1.03301(19) 0.09414(18) 0.09585(17) 0.0250(6) Uani 1 1 d U . .
C45 C 0.9509(2) 0.12693(18) 0.07338(18) 0.0275(6) Uani 1 1 d U . .
C46 C 0.86359(19) 0.11356(17) 0.13617(18) 0.0253(6) Uani 1 1 d U . .
C47 C 0.7761(2) 0.14928(19) 0.11146(18) 0.0286(6) Uani 1 1 d U . .
H47 H 0.7659 0.1746 0.0544 0.034 Uiso 1 1 calc R . .
C48 C 0.7121(2) 0.13955(18) 0.18512(18) 0.0260(6) Uani 1 1 d U . .
H48 H 0.6482 0.1570 0.1902 0.031 Uiso 1 1 calc R . .
C49 C 0.75987(18) 0.09729(16) 0.25489(17) 0.0211(5) Uani 1 1 d U . .
C50 C 0.72268(19) 0.08721(16) 0.34026(18) 0.0230(6) Uani 1 1 d U . .
C51 C 0.76672(18) 0.04486(16) 0.41087(17) 0.0214(5) Uani 1 1 d U . .
C52 C 0.7379(2) 0.04726(17) 0.49323(18) 0.0253(6) Uani 1 1 d U . .
H52 H 0.6832 0.0788 0.5131 0.030 Uiso 1 1 calc R . .
C53 C 0.80210(19) -0.00392(17) 0.54066(18) 0.0244(6) Uani 1 1 d U . .
H53 H 0.7998 -0.0135 0.5987 0.029 Uiso 1 1 calc R . .
C54 C 0.87193(19) -0.03971(16) 0.48789(16) 0.0215(5) Uani 1 1 d U . .
C55 C 0.95169(18) -0.10113(16) 0.51273(17) 0.0206(5) Uani 1 1 d U . .
C56 C 1.02775(18) -0.11195(16) 0.45317(17) 0.0206(5) Uani 1 1 d U . .
C57 C 1.05487(18) -0.05641(16) 0.36189(17) 0.0214(5) Uani 1 1 d U . .
H57 H 1.0196 -0.0042 0.3316 0.026 Uiso 1 1 calc R . .
C58 C 1.13691(18) -0.08877(16) 0.32582(17) 0.0211(5) Uani 1 1 d U . .
C59 C 1.16834(19) -0.16925(16) 0.39697(17) 0.0227(6) Uani 1 1 d U . .
C60 C 1.19723(18) -0.05270(17) 0.23560(17) 0.0229(6) Uani 1 1 d U . .
C61 C 1.27723(19) -0.01363(18) 0.24104(18) 0.0270(6) Uani 1 1 d U . .
H61A H 1.3225 0.0017 0.1858 0.040 Uiso 1 1 calc R . .
H61B H 1.3062 -0.0579 0.2876 0.040 Uiso 1 1 calc R . .
H61C H 1.2537 0.0401 0.2532 0.040 Uiso 1 1 calc R . .
C62 C 1.2365(2) -0.12802(18) 0.20231(19) 0.0305(6) Uani 1 1 d U . .
H62A H 1.1860 -0.1549 0.2012 0.046 Uiso 1 1 calc R . .
H62B H 1.2738 -0.1736 0.2409 0.046 Uiso 1 1 calc R . .
H62C H 1.2746 -0.1033 0.1437 0.046 Uiso 1 1 calc R . .
C63 C 0.95006(19) 0.1846(2) -0.0192(2) 0.0352(7) Uani 1 1 d U . .
C64 C 0.9309(2) 0.2748(2) -0.0464(2) 0.0501(10) Uani 1 1 d U . .
H64 H 0.9182 0.3026 -0.0065 0.060 Uiso 1 1 calc R . .
C65 C 0.9301(2) 0.3273(3) -0.1354(3) 0.0573(11) Uani 1 1 d U . .
H65 H 0.9179 0.3903 -0.1555 0.069 Uiso 1 1 calc R . .
C66 C 0.9468(3) 0.2866(3) -0.1902(3) 0.0566(11) Uani 1 1 d U . .
H66 H 0.9453 0.3219 -0.2492 0.068 Uiso 1 1 calc R . .
C67 C 0.9657(3) 0.1975(3) -0.1649(3) 0.0649(12) Uani 1 1 d U . .
H67 H 0.9771 0.1706 -0.2054 0.078 Uiso 1 1 calc R . .
C68 C 0.9681(3) 0.1460(3) -0.0794(2) 0.0514(9) Uani 1 1 d U . .
H68 H 0.9823 0.0833 -0.0613 0.062 Uiso 1 1 calc R . .
C69 C 0.6308(2) 0.13628(18) 0.35667(18) 0.0276(6) Uani 1 1 d U . .
C70 C 0.6244(2) 0.2256(2) 0.3440(2) 0.0368(7) Uani 1 1 d U . .
C71 C 0.5432(3) 0.2762(2) 0.3546(2) 0.0473(9) Uani 1 1 d U . .
H71 H 0.5417 0.3369 0.3454 0.057 Uiso 1 1 calc R . .
C72 C 0.4638(3) 0.2375(3) 0.3789(2) 0.0552(11) Uani 1 1 d U . .
H72 H 0.4067 0.2718 0.3876 0.066 Uiso 1 1 calc R . .
C73 C 0.4645(2) 0.1491(3) 0.3912(2) 0.0483(9) Uani 1 1 d U . .
H73 H 0.4089 0.1234 0.4070 0.058 Uiso 1 1 calc R . .
C74 C 0.5488(2) 0.0995(2) 0.37979(18) 0.0328(7) Uani 1 1 d U . .
C75 C 0.94733(19) -0.15051(16) 0.60732(17) 0.0221(6) Uani 1 1 d U . .
C76 C 0.8673(2) -0.18499(17) 0.66662(18) 0.0267(6) Uani 1 1 d U . .
H76 H 0.8149 -0.1811 0.6459 0.032 Uiso 1 1 calc R . .
C77 C 0.8632(2) -0.22468(18) 0.75484(18) 0.0312(7) Uani 1 1 d U . .
H77 H 0.8082 -0.2476 0.7938 0.037 Uiso 1 1 calc R . .
C78 C 0.9384(2) -0.23118(19) 0.78660(19) 0.0336(7) Uani 1 1 d U . .
H78 H 0.9349 -0.2571 0.8472 0.040 Uiso 1 1 calc R . .
C79 C 1.0194(2) -0.19937(18) 0.72899(19) 0.0311(7) Uani 1 1 d U . .
H79 H 1.0719 -0.2048 0.7502 0.037 Uiso 1 1 calc R . .
C80 C 1.0234(2) -0.15995(16) 0.64102(18) 0.0258(6) Uani 1 1 d U . .
H80 H 1.0792 -0.1387 0.6024 0.031 Uiso 1 1 calc R . .
N5 N 1.11643(16) 0.12511(17) 0.04390(16) 0.0319(6) Uani 1 1 d U . .
N6 N 0.85264(15) 0.07967(14) 0.22238(14) 0.0232(5) Uani 1 1 d U . .
N7 N 0.84900(16) -0.00846(14) 0.40953(15) 0.0205(5) Uani 1 1 d U . .
N8 N 1.09968(15) -0.17926(15) 0.47008(15) 0.0216(5) Uani 1 1 d U . .
O3 O 1.26441(14) 0.10524(13) 0.06021(13) 0.0357(5) Uani 1 1 d U . .
O4 O 1.24104(13) -0.21653(12) 0.39341(12) 0.0264(4) Uani 1 1 d U . .
Cl3 Cl 0.72570(7) 0.27615(5) 0.31220(6) 0.0492(2) Uani 1 1 d U . .
Cl4 Cl 0.55264(5) -0.01047(5) 0.39345(5) 0.03822(19) Uani 1 1 d U . .
C81 C 0.5097(3) 0.3976(3) 0.1247(3) 0.0626(11) Uani 1 1 d U . .
H81A H 0.4786 0.4486 0.1392 0.094 Uiso 1 1 calc R . .
H81B H 0.4875 0.3425 0.1715 0.094 Uiso 1 1 calc R . .
H81C H 0.4970 0.4039 0.0706 0.094 Uiso 1 1 calc R . .
C82 C 0.6078(3) 0.3943(3) 0.1144(3) 0.0605(11) Uani 1 1 d U . .
H82A H 0.6366 0.3362 0.1119 0.073 Uiso 1 1 calc R . .
H82B H 0.6185 0.3959 0.1668 0.073 Uiso 1 1 calc R . .
C83 C 0.6565(3) 0.4670(2) 0.0364(2) 0.0497(9) Uani 1 1 d U . .
H83A H 0.6477 0.4641 -0.0163 0.060 Uiso 1 1 calc R . .
H83B H 0.6266 0.5252 0.0378 0.060 Uiso 1 1 calc R . .
C84 C 0.7561(3) 0.4642(3) 0.0282(3) 0.0613(11) Uani 1 1 d U . .
H84A H 0.7860 0.4063 0.0260 0.074 Uiso 1 1 calc R . .
H84B H 0.7649 0.4661 0.0812 0.074 Uiso 1 1 calc R . .
C85 C 0.8044(3) 0.5366(3) -0.0482(3) 0.0645(11) Uani 1 1 d U . .
H85A H 0.7749 0.5947 -0.0464 0.077 Uiso 1 1 calc R . .
H85B H 0.7965 0.5346 -0.1016 0.077 Uiso 1 1 calc R . .
C86 C 0.9051(3) 0.5312(3) -0.0536(4) 0.0805(15) Uani 1 1 d U . .
H86A H 0.9137 0.5365 -0.0026 0.121 Uiso 1 1 calc R . .
H86B H 0.9321 0.5799 -0.1061 0.121 Uiso 1 1 calc R . .
H86C H 0.9351 0.4739 -0.0555 0.121 Uiso 1 1 calc R . .
C87 C 0.7742(5) 0.7847(4) 0.4934(4) 0.0419(19) Uani 0.512(7) 1 d PDU A 1
H87A H 0.7945 0.7871 0.5406 0.063 Uiso 0.512(7) 1 calc PR A 1
H87B H 0.7340 0.7371 0.5169 0.063 Uiso 0.512(7) 1 calc PR A 1
H87C H 0.7407 0.8419 0.4644 0.063 Uiso 0.512(7) 1 calc PR A 1
C88 C 0.8581(6) 0.7660(6) 0.4278(5) 0.062(3) Uani 0.512(7) 1 d PDU A 1
H88A H 0.8987 0.8140 0.4053 0.074 Uiso 0.512(7) 1 calc PR A 1
H88B H 0.8926 0.7093 0.4583 0.074 Uiso 0.512(7) 1 calc PR A 1
C89 C 0.8351(5) 0.7599(5) 0.3511(4) 0.049(2) Uani 0.512(7) 1 d PDU A 1
H89A H 0.8901 0.7322 0.3216 0.059 Uiso 0.512(7) 1 calc PR A 1
H89B H 0.7862 0.7197 0.3738 0.059 Uiso 0.512(7) 1 calc PR A 1
C90 C 0.8039(7) 0.8483(5) 0.2841(5) 0.067(3) Uani 0.512(7) 1 d PDU A 1
H90A H 0.8545 0.8869 0.2578 0.080 Uiso 0.512(7) 1 calc PR A 1
H90B H 0.7517 0.8784 0.3141 0.080 Uiso 0.512(7) 1 calc PR A 1
C91 C 0.7744(6) 0.8394(4) 0.2114(5) 0.051(2) Uani 0.512(7) 1 d PDU A 1
H91A H 0.7231 0.8015 0.2375 0.061 Uiso 0.512(7) 1 calc PR A 1
H91B H 0.8263 0.8087 0.1818 0.061 Uiso 0.512(7) 1 calc PR A 1
C92 C 0.7441(9) 0.9294(5) 0.1435(6) 0.072(4) Uani 0.512(7) 1 d PDU A 1
H92A H 0.7262 0.9189 0.0994 0.108 Uiso 0.512(7) 1 calc PR A 1
H92B H 0.7951 0.9667 0.1160 0.108 Uiso 0.512(7) 1 calc PR A 1
H92C H 0.6919 0.9597 0.1720 0.108 Uiso 0.512(7) 1 calc PR A 1
C87B C 0.8643(13) 0.7368(10) 0.4620(11) 0.181(11) Uani 0.488(7) 1 d PDU A 2
H87D H 0.8411 0.7143 0.5250 0.272 Uiso 0.488(7) 1 calc PR A 2
H87E H 0.9161 0.7712 0.4458 0.272 Uiso 0.488(7) 1 calc PR A 2
H87F H 0.8847 0.6865 0.4440 0.272 Uiso 0.488(7) 1 calc PR A 2
C88B C 0.7872(8) 0.7973(7) 0.4167(7) 0.092(4) Uani 0.488(7) 1 d PDU A 2
H88C H 0.7344 0.7640 0.4306 0.111 Uiso 0.488(7) 1 calc PR A 2
H88D H 0.7659 0.8495 0.4327 0.111 Uiso 0.488(7) 1 calc PR A 2
C89B C 0.8368(9) 0.8254(11) 0.3204(7) 0.120(6) Uani 0.488(7) 1 d PDU A 2
H89C H 0.8752 0.8741 0.3023 0.145 Uiso 0.488(7) 1 calc PR A 2
H89D H 0.8761 0.7743 0.3095 0.145 Uiso 0.488(7) 1 calc PR A 2
C90B C 0.7601(7) 0.8566(10) 0.2726(5) 0.089(4) Uani 0.488(7) 1 d PDU A 2
H90C H 0.7173 0.9037 0.2878 0.107 Uiso 0.488(7) 1 calc PR A 2
H90D H 0.7254 0.8065 0.2863 0.107 Uiso 0.488(7) 1 calc PR A 2
C91B C 0.8097(10) 0.8936(10) 0.1755(8) 0.072(6) Uani 0.288(14) 1 d PDU A 2
H91C H 0.8342 0.9506 0.1588 0.087 Uiso 0.488(7) 1 calc PR A 2
H91D H 0.8606 0.8504 0.1625 0.087 Uiso 0.488(7) 1 calc PR A 2
C92B C 0.7354(16) 0.9069(12) 0.1300(10) 0.140(8) Uani 0.488(7) 1 d PDU A 2
H92D H 0.7601 0.9307 0.0672 0.209 Uiso 0.488(7) 1 calc PR A 2
H92E H 0.6855 0.9490 0.1448 0.209 Uiso 0.488(7) 1 calc PR A 2
H92F H 0.7119 0.8497 0.1481 0.209 Uiso 0.488(7) 1 calc PR A 2
C91C C 0.7385(18) 0.9096(16) 0.2113(18) 0.061(6) Uiso 0.199(14) 1 d PU B 3


_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
C1 O1 1.227(3) . ?
C1 N1 1.369(4) . ?
C1 C2 1.492(3) . ?
C2 C3 1.348(4) . ?
C2 C20 1.514(4) . ?
C3 C4 1.451(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.358(4) . ?
C4 N1 1.392(3) . ?
C5 C6 1.448(4) . ?
C5 C23 1.500(3) . ?
C6 N2 1.374(3) . ?
C6 C7 1.398(4) . ?
C7 C8 1.388(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.391(4) . ?
C8 H8 0.9500 . ?
C9 N2 1.379(3) . ?
C9 C10 1.417(4) . ?
C10 C11 1.383(4) . ?
C10 C29 1.504(3) . ?
C11 N3 1.396(3) . ?
C11 C12 1.443(4) . ?
C12 C13 1.338(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.456(3) . ?
C13 H13 0.9500 . ?
C14 N3 1.337(3) . ?
C14 C15 1.453(4) . ?
C15 C16 1.362(4) . ?
C15 C35 1.494(3) . ?
C16 N4 1.380(3) . ?
C16 C17 1.453(3) . ?
C17 C18 1.344(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.503(3) . ?
C18 C20 1.513(3) . ?
C19 O2 1.231(3) . ?
C19 N4 1.368(3) . ?
C20 C22 1.538(4) . ?
C20 C21 1.548(4) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.375(4) . ?
C23 C28 1.386(4) . ?
C24 C25 1.394(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.370(6) . ?
C25 H25 0.9500 . ?
C26 C27 1.361(6) . ?
C26 H26 0.9500 . ?
C27 C28 1.386(4) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 C34 1.390(4) . ?
C29 C30 1.392(4) . ?
C30 C31 1.385(4) . ?
C30 Cl2 1.740(3) . ?
C31 C32 1.378(5) . ?
C31 H31 0.9500 . ?
C32 C33 1.371(5) . ?
C32 H32 0.9500 . ?
C33 C34 1.393(4) . ?
C33 H33 0.9500 . ?
C34 Cl1 1.732(3) . ?
C35 C40 1.382(4) . ?
C35 C36 1.400(4) . ?
C36 C37 1.380(4) . ?
C36 H36 0.9500 . ?
C37 C38 1.380(5) . ?
C37 H37 0.9500 . ?
C38 C39 1.384(4) . ?
C38 H38 0.9500 . ?
C39 C40 1.386(4) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
N1 H1N 0.83(3) . ?
N2 H2N 0.90(3) . ?
N4 H4N 0.81(3) . ?
C41 O3 1.225(3) . ?
C41 N5 1.374(4) . ?
C41 C42 1.500(4) . ?
C42 C43 1.346(4) . ?
C42 C60 1.500(4) . ?
C43 C44 1.442(4) . ?
C43 H43 0.9500 . ?
C44 C45 1.358(4) . ?
C44 N5 1.391(4) . ?
C45 C46 1.455(4) . ?
C45 C63 1.492(4) . ?
C46 N6 1.339(4) . ?
C46 C47 1.454(4) . ?
C47 C48 1.347(4) . ?
C47 H47 0.9500 . ?
C48 C49 1.444(4) . ?
C48 H48 0.9500 . ?
C49 C50 1.388(4) . ?
C49 N6 1.390(4) . ?
C50 C51 1.419(4) . ?
C50 C69 1.489(4) . ?
C51 N7 1.381(4) . ?
C51 C52 1.398(4) . ?
C52 C53 1.377(4) . ?
C52 H52 0.9500 . ?
C53 C54 1.411(4) . ?
C53 H53 0.9500 . ?
C54 N7 1.366(3) . ?
C54 C55 1.459(4) . ?
C55 C56 1.361(4) . ?
C55 C75 1.490(4) . ?
C56 N8 1.394(3) . ?
C56 C57 1.450(4) . ?
C57 C58 1.349(4) . ?
C57 H57 0.9500 . ?
C58 C59 1.493(3) . ?
C58 C60 1.515(4) . ?
C59 O4 1.224(3) . ?
C59 N8 1.375(4) . ?
C60 C61 1.545(4) . ?
C60 C62 1.545(4) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 C64 1.363(5) . ?
C63 C68 1.394(5) . ?
C64 C65 1.427(6) . ?
C64 H64 0.9500 . ?
C65 C66 1.337(7) . ?
C65 H65 0.9500 . ?
C66 C67 1.350(7) . ?
C66 H66 0.9500 . ?
C67 C68 1.379(5) . ?
C67 H67 0.9500 . ?
C68 H68 0.9500 . ?
C69 C74 1.391(4) . ?
C69 C70 1.396(4) . ?
C70 C71 1.362(5) . ?
C70 Cl3 1.753(4) . ?
C71 C72 1.367(6) . ?
C71 H71 0.9500 . ?
C72 C73 1.395(6) . ?
C72 H72 0.9500 . ?
C73 C74 1.391(5) . ?
C73 H73 0.9500 . ?
C74 Cl4 1.735(3) . ?
C75 C76 1.402(4) . ?
C75 C80 1.403(4) . ?
C76 C77 1.385(4) . ?
C76 H76 0.9500 . ?
C77 C78 1.381(4) . ?
C77 H77 0.9500 . ?
C78 C79 1.392(4) . ?
C78 H78 0.9500 . ?
C79 C80 1.381(4) . ?
C79 H79 0.9500 . ?
C80 H80 0.9500 . ?
N5 H5N 0.87(4) . ?
N7 H7N 0.85(4) . ?
N8 H8N 0.80(3) . ?
C81 C82 1.451(6) . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C82 C83 1.507(5) . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C83 C84 1.483(6) . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C84 C85 1.490(6) . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C85 C86 1.502(7) . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C87 C88 1.535(8) . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C88 C89 1.529(7) . ?
C88 H88A 0.9900 . ?
C88 H88B 0.9900 . ?
C89 C90 1.526(8) . ?
C89 H89A 0.9900 . ?
C89 H89B 0.9900 . ?
C90 C91 1.539(7) . ?
C90 H90A 0.9900 . ?
C90 H90B 0.9900 . ?
C91 C92 1.543(7) . ?
C91 H91A 0.9900 . ?
C91 H91B 0.9900 . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C87B C88B 1.548(11) . ?
C87B H87D 0.9800 . ?
C87B H87E 0.9800 . ?
C87B H87F 0.9800 . ?
C88B C89B 1.543(11) . ?
C88B H88C 0.9900 . ?
C88B H88D 0.9900 . ?
C89B C90B 1.511(11) . ?
C89B H89C 0.9900 . ?
C89B H89D 0.9900 . ?
C90B C91B 1.552(11) . ?
C90B H90C 0.9900 . ?
C90B H90D 0.9900 . ?
C91B C92B 1.50(2) . ?
C91B H91C 0.9900 . ?
C91B H91D 0.9900 . ?
C92B H92D 0.9800 . ?
C92B H92E 0.9800 . ?
C92B H92F 0.9800 . ?

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
O1 C1 N1 125.1(2) . . ?
O1 C1 C2 128.3(2) . . ?
N1 C1 C2 106.5(2) . . ?
C3 C2 C1 106.5(2) . . ?
C3 C2 C20 130.9(2) . . ?
C1 C2 C20 122.5(2) . . ?
C2 C3 C4 110.2(2) . . ?
C2 C3 H3 124.9 . . ?
C4 C3 H3 124.9 . . ?
C5 C4 N1 124.3(2) . . ?
C5 C4 C3 130.0(2) . . ?
N1 C4 C3 105.6(2) . . ?
C4 C5 C6 125.2(2) . . ?
C4 C5 C23 119.9(2) . . ?
C6 C5 C23 114.8(2) . . ?
N2 C6 C7 106.6(2) . . ?
N2 C6 C5 126.8(2) . . ?
C7 C6 C5 126.5(2) . . ?
C8 C7 C6 108.3(2) . . ?
C8 C7 H7 125.8 . . ?
C6 C7 H7 125.8 . . ?
C7 C8 C9 107.9(2) . . ?
C7 C8 H8 126.0 . . ?
C9 C8 H8 126.0 . . ?
N2 C9 C8 107.0(2) . . ?
N2 C9 C10 123.8(2) . . ?
C8 C9 C10 129.0(2) . . ?
C11 C10 C9 127.2(2) . . ?
C11 C10 C29 116.1(2) . . ?
C9 C10 C29 116.7(2) . . ?
C10 C11 N3 124.8(2) . . ?
C10 C11 C12 125.3(2) . . ?
N3 C11 C12 109.9(2) . . ?
C13 C12 C11 106.8(2) . . ?
C13 C12 H12 126.6 . . ?
C11 C12 H12 126.6 . . ?
C12 C13 C14 106.6(2) . . ?
C12 C13 H13 126.7 . . ?
C14 C13 H13 126.7 . . ?
N3 C14 C15 126.5(2) . . ?
N3 C14 C13 111.2(2) . . ?
C15 C14 C13 122.0(2) . . ?
C16 C15 C14 123.7(2) . . ?
C16 C15 C35 119.6(2) . . ?
C14 C15 C35 116.6(2) . . ?
C15 C16 N4 124.7(2) . . ?
C15 C16 C17 129.3(2) . . ?
N4 C16 C17 105.9(2) . . ?
C18 C17 C16 110.1(2) . . ?
C18 C17 H17 125.0 . . ?
C16 C17 H17 125.0 . . ?
C17 C18 C19 106.4(2) . . ?
C17 C18 C20 130.4(2) . . ?
C19 C18 C20 122.9(2) . . ?
O2 C19 N4 124.4(2) . . ?
O2 C19 C18 129.5(2) . . ?
N4 C19 C18 106.1(2) . . ?
C18 C20 C2 111.9(2) . . ?
C18 C20 C22 111.5(2) . . ?
C2 C20 C22 107.7(2) . . ?
C18 C20 C21 106.1(2) . . ?
C2 C20 C21 109.8(2) . . ?
C22 C20 C21 109.8(2) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 C28 118.8(3) . . ?
C24 C23 C5 121.1(3) . . ?
C28 C23 C5 120.1(3) . . ?
C23 C24 C25 120.2(4) . . ?
C23 C24 H24 119.9 . . ?
C25 C24 H24 119.9 . . ?
C26 C25 C24 120.3(4) . . ?
C26 C25 H25 119.9 . . ?
C24 C25 H25 119.9 . . ?
C27 C26 C25 119.7(3) . . ?
C27 C26 H26 120.1 . . ?
C25 C26 H26 120.1 . . ?
C26 C27 C28 120.6(4) . . ?
C26 C27 H27 119.7 . . ?
C28 C27 H27 119.7 . . ?
C27 C28 C23 120.3(3) . . ?
C27 C28 H28 119.8 . . ?
C23 C28 H28 119.8 . . ?
C34 C29 C30 116.7(2) . . ?
C34 C29 C10 122.2(2) . . ?
C30 C29 C10 120.9(2) . . ?
C31 C30 C29 122.4(3) . . ?
C31 C30 Cl2 118.5(2) . . ?
C29 C30 Cl2 119.0(2) . . ?
C32 C31 C30 118.8(3) . . ?
C32 C31 H31 120.6 . . ?
C30 C31 H31 120.6 . . ?
C33 C32 C31 120.9(3) . . ?
C33 C32 H32 119.5 . . ?
C31 C32 H32 119.5 . . ?
C32 C33 C34 119.3(3) . . ?
C32 C33 H33 120.3 . . ?
C34 C33 H33 120.3 . . ?
C29 C34 C33 121.8(3) . . ?
C29 C34 Cl1 119.3(2) . . ?
C33 C34 Cl1 119.0(2) . . ?
C40 C35 C36 118.5(2) . . ?
C40 C35 C15 120.9(2) . . ?
C36 C35 C15 120.6(2) . . ?
C37 C36 C35 120.4(3) . . ?
C37 C36 H36 119.8 . . ?
C35 C36 H36 119.8 . . ?
C36 C37 C38 120.6(3) . . ?
C36 C37 H37 119.7 . . ?
C38 C37 H37 119.7 . . ?
C37 C38 C39 119.4(3) . . ?
C37 C38 H38 120.3 . . ?
C39 C38 H38 120.3 . . ?
C38 C39 C40 120.1(3) . . ?
C38 C39 H39 120.0 . . ?
C40 C39 H39 120.0 . . ?
C35 C40 C39 121.0(2) . . ?
C35 C40 H40 119.5 . . ?
C39 C40 H40 119.5 . . ?
C1 N1 C4 111.0(2) . . ?
C1 N1 H1N 121(2) . . ?
C4 N1 H1N 127(2) . . ?
C6 N2 C9 110.1(2) . . ?
C6 N2 H2N 128.4(19) . . ?
C9 N2 H2N 121.2(19) . . ?
C14 N3 C11 105.4(2) . . ?
C19 N4 C16 111.2(2) . . ?
C19 N4 H4N 122(2) . . ?
C16 N4 H4N 126(2) . . ?
O3 C41 N5 124.5(2) . . ?
O3 C41 C42 129.5(3) . . ?
N5 C41 C42 106.1(2) . . ?
C43 C42 C41 106.5(2) . . ?
C43 C42 C60 129.2(2) . . ?
C41 C42 C60 124.0(2) . . ?
C42 C43 C44 110.4(2) . . ?
C42 C43 H43 124.8 . . ?
C44 C43 H43 124.8 . . ?
C45 C44 N5 124.5(2) . . ?
C45 C44 C43 129.5(2) . . ?
N5 C44 C43 106.0(2) . . ?
C44 C45 C46 123.1(2) . . ?
C44 C45 C63 118.6(2) . . ?
C46 C45 C63 118.2(2) . . ?
N6 C46 C47 111.0(2) . . ?
N6 C46 C45 125.7(2) . . ?
C47 C46 C45 122.7(2) . . ?
C48 C47 C46 106.8(2) . . ?
C48 C47 H47 126.6 . . ?
C46 C47 H47 126.6 . . ?
C47 C48 C49 106.4(2) . . ?
C47 C48 H48 126.8 . . ?
C49 C48 H48 126.8 . . ?
C50 C49 N6 123.7(2) . . ?
C50 C49 C48 125.5(3) . . ?
N6 C49 C48 110.1(2) . . ?
C49 C50 C51 127.2(3) . . ?
C49 C50 C69 115.7(2) . . ?
C51 C50 C69 116.5(2) . . ?
N7 C51 C52 106.8(2) . . ?
N7 C51 C50 124.6(2) . . ?
C52 C51 C50 128.6(3) . . ?
C53 C52 C51 108.4(3) . . ?
C53 C52 H52 125.8 . . ?
C51 C52 H52 125.8 . . ?
C52 C53 C54 107.9(2) . . ?
C52 C53 H53 126.0 . . ?
C54 C53 H53 126.0 . . ?
N7 C54 C53 106.9(2) . . ?
N7 C54 C55 126.2(2) . . ?
C53 C54 C55 126.9(2) . . ?
C56 C55 C54 122.2(2) . . ?
C56 C55 C75 121.0(2) . . ?
C54 C55 C75 116.8(2) . . ?
C55 C56 N8 125.7(2) . . ?
C55 C56 C57 129.2(2) . . ?
N8 C56 C57 105.1(2) . . ?
C58 C57 C56 110.9(2) . . ?
C58 C57 H57 124.6 . . ?
C56 C57 H57 124.6 . . ?
C57 C58 C59 106.4(2) . . ?
C57 C58 C60 131.5(2) . . ?
C59 C58 C60 121.8(2) . . ?
O4 C59 N8 125.7(2) . . ?
O4 C59 C58 128.1(2) . . ?
N8 C59 C58 106.2(2) . . ?
C42 C60 C58 111.0(2) . . ?
C42 C60 C61 111.8(2) . . ?
C58 C60 C61 107.6(2) . . ?
C42 C60 C62 106.7(2) . . ?
C58 C60 C62 110.6(2) . . ?
C61 C60 C62 109.1(2) . . ?
C60 C61 H61A 109.5 . . ?
C60 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C60 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C60 C62 H62A 109.5 . . ?
C60 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C60 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C64 C63 C68 118.8(3) . . ?
C64 C63 C45 121.5(3) . . ?
C68 C63 C45 119.7(3) . . ?
C63 C64 C65 119.6(4) . . ?
C63 C64 H64 120.2 . . ?
C65 C64 H64 120.2 . . ?
C66 C65 C64 119.1(4) . . ?
C66 C65 H65 120.4 . . ?
C64 C65 H65 120.4 . . ?
C65 C66 C67 122.5(4) . . ?
C65 C66 H66 118.7 . . ?
C67 C66 H66 118.7 . . ?
C66 C67 C68 119.0(4) . . ?
C66 C67 H67 120.5 . . ?
C68 C67 H67 120.5 . . ?
C67 C68 C63 121.0(4) . . ?
C67 C68 H68 119.5 . . ?
C63 C68 H68 119.5 . . ?
C74 C69 C70 116.9(3) . . ?
C74 C69 C50 123.5(3) . . ?
C70 C69 C50 119.5(3) . . ?
C71 C70 C69 123.3(3) . . ?
C71 C70 Cl3 118.0(3) . . ?
C69 C70 Cl3 118.8(3) . . ?
C70 C71 C72 118.4(3) . . ?
C70 C71 H71 120.8 . . ?
C72 C71 H71 120.8 . . ?
C71 C72 C73 121.7(3) . . ?
C71 C72 H72 119.1 . . ?
C73 C72 H72 119.1 . . ?
C74 C73 C72 118.3(4) . . ?
C74 C73 H73 120.9 . . ?
C72 C73 H73 120.9 . . ?
C73 C74 C69 121.4(3) . . ?
C73 C74 Cl4 119.7(3) . . ?
C69 C74 Cl4 118.8(2) . . ?
C76 C75 C80 117.2(2) . . ?
C76 C75 C55 122.5(2) . . ?
C80 C75 C55 120.2(2) . . ?
C77 C76 C75 121.2(3) . . ?
C77 C76 H76 119.4 . . ?
C75 C76 H76 119.4 . . ?
C78 C77 C76 120.5(3) . . ?
C78 C77 H77 119.8 . . ?
C76 C77 H77 119.8 . . ?
C77 C78 C79 119.5(3) . . ?
C77 C78 H78 120.3 . . ?
C79 C78 H78 120.3 . . ?
C80 C79 C78 120.0(3) . . ?
C80 C79 H79 120.0 . . ?
C78 C79 H79 120.0 . . ?
C79 C80 C75 121.6(3) . . ?
C79 C80 H80 119.2 . . ?
C75 C80 H80 119.2 . . ?
C41 N5 C44 110.7(2) . . ?
C41 N5 H5N 120(3) . . ?
C44 N5 H5N 126(3) . . ?
C46 N6 C49 105.6(2) . . ?
C54 N7 C51 110.0(2) . . ?
C54 N7 H7N 126(2) . . ?
C51 N7 H7N 123(2) . . ?
C59 N8 C56 111.5(2) . . ?
C59 N8 H8N 119(2) . . ?
C56 N8 H8N 129(2) . . ?
C82 C81 H81A 109.5 . . ?
C82 C81 H81B 109.5 . . ?
H81A C81 H81B 109.5 . . ?
C82 C81 H81C 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C81 C82 C83 116.7(4) . . ?
C81 C82 H82A 108.1 . . ?
C83 C82 H82A 108.1 . . ?
C81 C82 H82B 108.1 . . ?
C83 C82 H82B 108.1 . . ?
H82A C82 H82B 107.3 . . ?
C84 C83 C82 116.0(3) . . ?
C84 C83 H83A 108.3 . . ?
C82 C83 H83A 108.3 . . ?
C84 C83 H83B 108.3 . . ?
C82 C83 H83B 108.3 . . ?
H83A C83 H83B 107.4 . . ?
C83 C84 C85 116.3(4) . . ?
C83 C84 H84A 108.2 . . ?
C85 C84 H84A 108.2 . . ?
C83 C84 H84B 108.2 . . ?
C85 C84 H84B 108.2 . . ?
H84A C84 H84B 107.4 . . ?
C84 C85 C86 114.4(4) . . ?
C84 C85 H85A 108.7 . . ?
C86 C85 H85A 108.7 . . ?
C84 C85 H85B 108.7 . . ?
C86 C85 H85B 108.7 . . ?
H85A C85 H85B 107.6 . . ?
C85 C86 H86A 109.5 . . ?
C85 C86 H86B 109.5 . . ?
H86A C86 H86B 109.5 . . ?
C85 C86 H86C 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C88 C87 H87A 109.5 . . ?
C88 C87 H87B 109.5 . . ?
H87A C87 H87B 109.5 . . ?
C88 C87 H87C 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C89 C88 C87 114.4(6) . . ?
C89 C88 H88A 108.7 . . ?
C87 C88 H88A 108.7 . . ?
C89 C88 H88B 108.7 . . ?
C87 C88 H88B 108.7 . . ?
H88A C88 H88B 107.6 . . ?
C90 C89 C88 115.5(6) . . ?
C90 C89 H89A 108.4 . . ?
C88 C89 H89A 108.4 . . ?
C90 C89 H89B 108.4 . . ?
C88 C89 H89B 108.4 . . ?
H89A C89 H89B 107.5 . . ?
C89 C90 C91 114.3(7) . . ?
C89 C90 H90A 108.7 . . ?
C91 C90 H90A 108.7 . . ?
C89 C90 H90B 108.7 . . ?
C91 C90 H90B 108.7 . . ?
H90A C90 H90B 107.6 . . ?
C90 C91 C92 113.6(6) . . ?
C90 C91 H91A 108.8 . . ?
C92 C91 H91A 108.8 . . ?
C90 C91 H91B 108.8 . . ?
C92 C91 H91B 108.8 . . ?
H91A C91 H91B 107.7 . . ?
C91 C92 H92A 109.5 . . ?
C91 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
C91 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C88B C87B H87D 109.5 . . ?
C88B C87B H87E 109.5 . . ?
H87D C87B H87E 109.5 . . ?
C88B C87B H87F 109.5 . . ?
H87D C87B H87F 109.5 . . ?
H87E C87B H87F 109.5 . . ?
C89B C88B C87B 101.4(9) . . ?
C89B C88B H88C 111.5 . . ?
C87B C88B H88C 111.5 . . ?
C89B C88B H88D 111.5 . . ?
C87B C88B H88D 111.5 . . ?
H88C C88B H88D 109.3 . . ?
C90B C89B C88B 104.3(9) . . ?
C90B C89B H89C 110.9 . . ?
C88B C89B H89C 110.9 . . ?
C90B C89B H89D 110.9 . . ?
C88B C89B H89D 110.9 . . ?
H89C C89B H89D 108.9 . . ?
C89B C90B C91B 104.2(9) . . ?
C89B C90B H90C 110.9 . . ?
C91B C90B H90C 110.9 . . ?
C89B C90B H90D 110.9 . . ?
C91B C90B H90D 110.9 . . ?
H90C C90B H90D 108.9 . . ?
C92B C91B C90B 103.0(12) . . ?
C92B C91B H91C 111.2 . . ?
C90B C91B H91C 111.1 . . ?
C92B C91B H91D 111.2 . . ?
C90B C91B H91D 111.2 . . ?
H91C C91B H91D 109.1 . . ?
C91B C92B H92D 109.5 . . ?
C91B C92B H92E 109.5 . . ?
H92D C92B H92E 109.5 . . ?
C91B C92B H92F 109.5 . . ?
H92D C92B H92F 109.5 . . ?
H92E C92B H92F 109.5 . . ?

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
O1 C1 C2 C3 -176.7(3) . . . . ?
N1 C1 C2 C3 1.4(3) . . . . ?
O1 C1 C2 C20 0.0(5) . . . . ?
N1 C1 C2 C20 178.1(3) . . . . ?
C1 C2 C3 C4 -3.6(3) . . . . ?
C20 C2 C3 C4 -179.9(3) . . . . ?
C2 C3 C4 C5 -173.9(3) . . . . ?
C2 C3 C4 N1 4.4(3) . . . . ?
N1 C4 C5 C6 -168.9(3) . . . . ?
C3 C4 C5 C6 9.2(5) . . . . ?
N1 C4 C5 C23 9.9(4) . . . . ?
C3 C4 C5 C23 -172.0(3) . . . . ?
C4 C5 C6 N2 13.2(4) . . . . ?
C23 C5 C6 N2 -165.7(3) . . . . ?
C4 C5 C6 C7 -171.3(3) . . . . ?
C23 C5 C6 C7 9.9(4) . . . . ?
N2 C6 C7 C8 1.0(3) . . . . ?
C5 C6 C7 C8 -175.2(3) . . . . ?
C6 C7 C8 C9 -0.4(3) . . . . ?
C7 C8 C9 N2 -0.5(3) . . . . ?
C7 C8 C9 C10 174.9(3) . . . . ?
N2 C9 C10 C11 -3.1(4) . . . . ?
C8 C9 C10 C11 -177.7(3) . . . . ?
N2 C9 C10 C29 177.2(2) . . . . ?
C8 C9 C10 C29 2.6(4) . . . . ?
C9 C10 C11 N3 -10.2(4) . . . . ?
C29 C10 C11 N3 169.6(2) . . . . ?
C9 C10 C11 C12 171.9(3) . . . . ?
C29 C10 C11 C12 -8.4(4) . . . . ?
C10 C11 C12 C13 178.4(2) . . . . ?
N3 C11 C12 C13 0.2(3) . . . . ?
C11 C12 C13 C14 -1.6(3) . . . . ?
C12 C13 C14 N3 2.6(3) . . . . ?
C12 C13 C14 C15 -171.5(2) . . . . ?
N3 C14 C15 C16 14.9(4) . . . . ?
C13 C14 C15 C16 -172.0(2) . . . . ?
N3 C14 C15 C35 -161.6(2) . . . . ?
C13 C14 C15 C35 11.5(3) . . . . ?
C14 C15 C16 N4 -165.9(2) . . . . ?
C35 C15 C16 N4 10.5(4) . . . . ?
C14 C15 C16 C17 9.2(4) . . . . ?
C35 C15 C16 C17 -174.4(3) . . . . ?
C15 C16 C17 C18 -170.7(3) . . . . ?
N4 C16 C17 C18 5.1(3) . . . . ?
C16 C17 C18 C19 -2.3(3) . . . . ?
C16 C17 C18 C20 -176.0(3) . . . . ?
C17 C18 C19 O2 178.7(3) . . . . ?
C20 C18 C19 O2 -6.9(4) . . . . ?
C17 C18 C19 N4 -1.4(3) . . . . ?
C20 C18 C19 N4 173.0(2) . . . . ?
C17 C18 C20 C2 -20.5(4) . . . . ?
C19 C18 C20 C2 166.6(2) . . . . ?
C17 C18 C20 C22 -141.3(3) . . . . ?
C19 C18 C20 C22 45.8(4) . . . . ?
C17 C18 C20 C21 99.2(3) . . . . ?
C19 C18 C20 C21 -73.7(3) . . . . ?
C3 C2 C20 C18 -20.9(4) . . . . ?
C1 C2 C20 C18 163.3(3) . . . . ?
C3 C2 C20 C22 102.1(3) . . . . ?
C1 C2 C20 C22 -73.8(3) . . . . ?
C3 C2 C20 C21 -138.5(3) . . . . ?
C1 C2 C20 C21 45.7(4) . . . . ?
C4 C5 C23 C24 -114.5(3) . . . . ?
C6 C5 C23 C24 64.4(4) . . . . ?
C4 C5 C23 C28 66.9(4) . . . . ?
C6 C5 C23 C28 -114.2(3) . . . . ?
C28 C23 C24 C25 0.7(5) . . . . ?
C5 C23 C24 C25 -177.9(3) . . . . ?
C23 C24 C25 C26 1.2(5) . . . . ?
C24 C25 C26 C27 -2.1(5) . . . . ?
C25 C26 C27 C28 1.1(5) . . . . ?
C26 C27 C28 C23 0.8(5) . . . . ?
C24 C23 C28 C27 -1.7(4) . . . . ?
C5 C23 C28 C27 176.9(3) . . . . ?
C11 C10 C29 C34 78.0(3) . . . . ?
C9 C10 C29 C34 -102.2(3) . . . . ?
C11 C10 C29 C30 -97.6(3) . . . . ?
C9 C10 C29 C30 82.1(3) . . . . ?
C34 C29 C30 C31 -2.1(4) . . . . ?
C10 C29 C30 C31 173.8(3) . . . . ?
C34 C29 C30 Cl2 -179.81(19) . . . . ?
C10 C29 C30 Cl2 -3.9(3) . . . . ?
C29 C30 C31 C32 0.2(4) . . . . ?
Cl2 C30 C31 C32 177.9(2) . . . . ?
C30 C31 C32 C33 1.4(5) . . . . ?
C31 C32 C33 C34 -0.9(4) . . . . ?
C30 C29 C34 C33 2.5(4) . . . . ?
C10 C29 C34 C33 -173.3(2) . . . . ?
C30 C29 C34 Cl1 -177.6(2) . . . . ?
C10 C29 C34 Cl1 6.6(3) . . . . ?
C32 C33 C34 C29 -1.1(4) . . . . ?
C32 C33 C34 Cl1 179.0(2) . . . . ?
C16 C15 C35 C40 61.5(4) . . . . ?
C14 C15 C35 C40 -121.9(3) . . . . ?
C16 C15 C35 C36 -120.2(3) . . . . ?
C14 C15 C35 C36 56.5(3) . . . . ?
C40 C35 C36 C37 1.4(4) . . . . ?
C15 C35 C36 C37 -177.0(3) . . . . ?
C35 C36 C37 C38 0.0(5) . . . . ?
C36 C37 C38 C39 -0.7(5) . . . . ?
C37 C38 C39 C40 0.1(5) . . . . ?
C36 C35 C40 C39 -2.1(4) . . . . ?
C15 C35 C40 C39 176.3(2) . . . . ?
C38 C39 C40 C35 1.4(4) . . . . ?
O1 C1 N1 C4 179.6(3) . . . . ?
C2 C1 N1 C4 1.4(3) . . . . ?
C5 C4 N1 C1 175.0(3) . . . . ?
C3 C4 N1 C1 -3.5(3) . . . . ?
C7 C6 N2 C9 -1.3(3) . . . . ?
C5 C6 N2 C9 174.9(3) . . . . ?
C8 C9 N2 C6 1.1(3) . . . . ?
C10 C9 N2 C6 -174.5(2) . . . . ?
C15 C14 N3 C11 171.4(2) . . . . ?
C13 C14 N3 C11 -2.4(3) . . . . ?
C10 C11 N3 C14 -176.8(2) . . . . ?
C12 C11 N3 C14 1.4(3) . . . . ?
O2 C19 N4 C16 -175.4(2) . . . . ?
C18 C19 N4 C16 4.7(3) . . . . ?
C15 C16 N4 C19 170.0(3) . . . . ?
C17 C16 N4 C19 -6.1(3) . . . . ?
O3 C41 C42 C43 176.0(3) . . . . ?
N5 C41 C42 C43 -3.8(3) . . . . ?
O3 C41 C42 C60 -9.2(5) . . . . ?
N5 C41 C42 C60 171.0(3) . . . . ?
C41 C42 C43 C44 0.3(3) . . . . ?
C60 C42 C43 C44 -174.1(3) . . . . ?
C42 C43 C44 C45 -176.3(3) . . . . ?
C42 C43 C44 N5 3.3(3) . . . . ?
N5 C44 C45 C46 -160.9(3) . . . . ?
C43 C44 C45 C46 18.7(5) . . . . ?
N5 C44 C45 C63 14.8(5) . . . . ?
C43 C44 C45 C63 -165.6(3) . . . . ?
C44 C45 C46 N6 10.0(5) . . . . ?
C63 C45 C46 N6 -165.7(3) . . . . ?
C44 C45 C46 C47 179.7(3) . . . . ?
C63 C45 C46 C47 4.1(4) . . . . ?
N6 C46 C47 C48 2.6(3) . . . . ?
C45 C46 C47 C48 -168.5(3) . . . . ?
C46 C47 C48 C49 -0.5(3) . . . . ?
C47 C48 C49 C50 169.5(3) . . . . ?
C47 C48 C49 N6 -1.6(3) . . . . ?
N6 C49 C50 C51 -11.2(4) . . . . ?
C48 C49 C50 C51 178.8(2) . . . . ?
N6 C49 C50 C69 160.4(2) . . . . ?
C48 C49 C50 C69 -9.6(4) . . . . ?
C49 C50 C51 N7 -13.0(4) . . . . ?
C69 C50 C51 N7 175.4(2) . . . . ?
C49 C50 C51 C52 167.3(3) . . . . ?
C69 C50 C51 C52 -4.2(4) . . . . ?
N7 C51 C52 C53 0.1(3) . . . . ?
C50 C51 C52 C53 179.8(2) . . . . ?
C51 C52 C53 C54 -0.5(3) . . . . ?
C52 C53 C54 N7 0.8(3) . . . . ?
C52 C53 C54 C55 -177.0(2) . . . . ?
N7 C54 C55 C56 22.1(4) . . . . ?
C53 C54 C55 C56 -160.5(2) . . . . ?
N7 C54 C55 C75 -159.4(2) . . . . ?
C53 C54 C55 C75 18.0(4) . . . . ?
C54 C55 C56 N8 -168.3(2) . . . . ?
C75 C55 C56 N8 13.2(4) . . . . ?
C54 C55 C56 C57 15.1(4) . . . . ?
C75 C55 C56 C57 -163.3(2) . . . . ?
C55 C56 C57 C58 178.0(3) . . . . ?
N8 C56 C57 C58 0.9(3) . . . . ?
C56 C57 C58 C59 -1.6(3) . . . . ?
C56 C57 C58 C60 -175.4(3) . . . . ?
C57 C58 C59 O4 -176.6(3) . . . . ?
C60 C58 C59 O4 -2.0(4) . . . . ?
C57 C58 C59 N8 1.6(3) . . . . ?
C60 C58 C59 N8 176.2(2) . . . . ?
C43 C42 C60 C58 -28.0(4) . . . . ?
C41 C42 C60 C58 158.5(3) . . . . ?
C43 C42 C60 C61 -148.2(3) . . . . ?
C41 C42 C60 C61 38.3(4) . . . . ?
C43 C42 C60 C62 92.6(3) . . . . ?
C41 C42 C60 C62 -80.9(3) . . . . ?
C57 C58 C60 C42 -18.8(4) . . . . ?
C59 C58 C60 C42 168.2(2) . . . . ?
C57 C58 C60 C61 103.8(3) . . . . ?
C59 C58 C60 C61 -69.2(3) . . . . ?
C57 C58 C60 C62 -137.1(3) . . . . ?
C59 C58 C60 C62 49.9(3) . . . . ?
C44 C45 C63 C64 -103.6(4) . . . . ?
C46 C45 C63 C64 72.2(4) . . . . ?
C44 C45 C63 C68 77.1(4) . . . . ?
C46 C45 C63 C68 -107.0(4) . . . . ?
C68 C63 C64 C65 -0.2(5) . . . . ?
C45 C63 C64 C65 -179.5(3) . . . . ?
C63 C64 C65 C66 1.1(5) . . . . ?
C64 C65 C66 C67 -0.9(6) . . . . ?
C65 C66 C67 C68 -0.1(7) . . . . ?
C66 C67 C68 C63 1.0(6) . . . . ?
C64 C63 C68 C67 -0.8(6) . . . . ?
C45 C63 C68 C67 178.4(4) . . . . ?
C49 C50 C69 C74 92.1(3) . . . . ?
C51 C50 C69 C74 -95.4(3) . . . . ?
C49 C50 C69 C70 -84.2(3) . . . . ?
C51 C50 C69 C70 88.3(3) . . . . ?
C74 C69 C70 C71 1.1(5) . . . . ?
C50 C69 C70 C71 177.7(3) . . . . ?
C74 C69 C70 Cl3 -178.5(2) . . . . ?
C50 C69 C70 Cl3 -1.9(4) . . . . ?
C69 C70 C71 C72 0.0(5) . . . . ?
Cl3 C70 C71 C72 179.6(3) . . . . ?
C70 C71 C72 C73 -1.2(5) . . . . ?
C71 C72 C73 C74 1.3(5) . . . . ?
C72 C73 C74 C69 0.0(5) . . . . ?
C72 C73 C74 Cl4 -179.4(2) . . . . ?
C70 C69 C74 C73 -1.1(4) . . . . ?
C50 C69 C74 C73 -177.5(3) . . . . ?
C70 C69 C74 Cl4 178.3(2) . . . . ?
C50 C69 C74 Cl4 1.9(4) . . . . ?
C56 C55 C75 C76 -141.7(3) . . . . ?
C54 C55 C75 C76 39.8(3) . . . . ?
C56 C55 C75 C80 41.8(4) . . . . ?
C54 C55 C75 C80 -136.7(3) . . . . ?
C80 C75 C76 C77 1.5(4) . . . . ?
C55 C75 C76 C77 -175.1(3) . . . . ?
C75 C76 C77 C78 0.0(4) . . . . ?
C76 C77 C78 C79 -1.5(5) . . . . ?
C77 C78 C79 C80 1.4(4) . . . . ?
C78 C79 C80 C75 0.2(4) . . . . ?
C76 C75 C80 C79 -1.7(4) . . . . ?
C55 C75 C80 C79 175.0(3) . . . . ?
O3 C41 N5 C44 -173.8(3) . . . . ?
C42 C41 N5 C44 6.0(3) . . . . ?
C45 C44 N5 C41 173.8(3) . . . . ?
C43 C44 N5 C41 -5.9(3) . . . . ?
C47 C46 N6 C49 -3.5(3) . . . . ?
C45 C46 N6 C49 167.2(3) . . . . ?
C50 C49 N6 C46 -168.1(2) . . . . ?
C48 C49 N6 C46 3.2(3) . . . . ?
C53 C54 N7 C51 -0.8(3) . . . . ?
C55 C54 N7 C51 177.1(2) . . . . ?
C52 C51 N7 C54 0.5(3) . . . . ?
C50 C51 N7 C54 -179.3(2) . . . . ?
O4 C59 N8 C56 177.2(2) . . . . ?
C58 C59 N8 C56 -1.1(3) . . . . ?
C55 C56 N8 C59 -177.1(2) . . . . ?
C57 C56 N8 C59 0.2(3) . . . . ?
C81 C82 C83 C84 178.2(4) . . . . ?
C82 C83 C84 C85 -179.2(4) . . . . ?
C83 C84 C85 C86 179.8(4) . . . . ?
C87 C88 C89 C90 73.3(9) . . . . ?
C88 C89 C90 C91 -175.7(7) . . . . ?
C89 C90 C91 C92 -179.3(8) . . . . ?
C87B C88B C89B C90B 160.7(13) . . . . ?
C88B C89B C90B C91B 174.5(10) . . . . ?
C89B C90B C91B C92B 169.1(14) . . . . ?

_diffrn_measured_fraction_theta_max 0.973
_diffrn_reflns_theta_full        66.15
_diffrn_measured_fraction_theta_full 0.973
_refine_diff_density_max         1.071
_refine_diff_density_min         -1.004
_refine_diff_density_rms         0.062
