# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry B.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_xb8876
_database_code_depnum_ccdc_archive 'CCDC 1852951'
loop_
_audit_author_name
_audit_author_address
'Wenqian Zhang'
;Northwest Univerrsity
China
;
_audit_update_record             
;
2018-07-02 deposited with the CCDC.	2019-05-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C33 H35 Cl3 N6 O2'
_chemical_formula_weight         654.02

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'
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   'P2(1)/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                   16.130(3)
_cell_length_b                   14.858(4)
_cell_length_c                   14.836(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 106.804(4)
_cell_angle_gamma                90.00
_cell_volume                     3403.7(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    1092
_cell_measurement_theta_min      2.87
_cell_measurement_theta_max      17.51

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.276
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1368
_exptl_absorpt_coefficient_mu    0.308
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9410
_exptl_absorpt_correction_T_max  0.9553
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(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 APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            18350
_diffrn_reflns_av_R_equivalents  0.0839
_diffrn_reflns_av_sigmaI/netI    0.1110
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.32
_diffrn_reflns_theta_max         26.38
_reflns_number_total             6870
_reflns_number_gt                2866
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_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)+(0.1543P)²+0.0567P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0064(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         6870
_refine_ls_number_parameters     402
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.1983
_refine_ls_R_factor_gt           0.0928
_refine_ls_wR_factor_ref         0.3188
_refine_ls_wR_factor_gt          0.2490
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.033
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.2232(2) 0.7057(2) 0.5018(2) 0.0569(9) Uani 1 1 d . . .
O2 O 0.3394(2) 0.2925(2) 0.5615(2) 0.0616(10) Uani 1 1 d . . .
N3 N 0.3045(2) 0.4420(2) 0.5264(2) 0.0398(9) Uani 1 1 d . . .
C4 C 0.2364(2) 0.5097(3) 0.5292(3) 0.0368(10) Uani 1 1 d . . .
C5 C 0.1923(3) 0.6479(3) 0.4268(3) 0.0450(11) Uani 1 1 d . . .
N4 N 0.3734(2) 0.4625(2) 0.4928(2) 0.0429(9) Uani 1 1 d . . .
H4 H 0.4083 0.5053 0.5179 0.051 Uiso 1 1 calc R . .
C7 C 0.1981(3) 0.5548(3) 0.4356(3) 0.0408(10) Uani 1 1 d . . .
C8 C 0.1628(3) 0.5066(3) 0.3532(3) 0.0488(12) Uani 1 1 d . . .
H8 H 0.1651 0.4441 0.3558 0.059 Uiso 1 1 calc R . .
N5 N 0.4643(2) 0.4239(3) 0.4065(3) 0.0506(10) Uani 1 1 d . . .
C10 C 0.2663(3) 0.6709(3) 0.5878(3) 0.0454(11) Uani 1 1 d . . .
C11 C 0.1740(3) 0.4474(3) 0.5587(3) 0.0412(11) Uani 1 1 d . . .
C12 C 0.3860(3) 0.4141(3) 0.4190(3) 0.0431(11) Uani 1 1 d . . .
C13 C 0.1192(3) 0.6417(3) 0.2608(4) 0.0551(13) Uani 1 1 d . . .
C14 C 0.1547(3) 0.6907(3) 0.3413(3) 0.0514(12) Uani 1 1 d . . .
H14 H 0.1534 0.7533 0.3387 0.062 Uiso 1 1 calc R . .
C15 C 0.3014(3) 0.7342(3) 0.6569(3) 0.0521(12) Uani 1 1 d . . .
H15 H 0.2954 0.7951 0.6420 0.062 Uiso 1 1 calc R . .
C16 C 0.0973(3) 0.4692(4) 0.5767(3) 0.0546(13) Uani 1 1 d . . .
H16 H 0.0768 0.5280 0.5704 0.065 Uiso 1 1 calc R . .
C17 C 0.2735(3) 0.5789(3) 0.6050(3) 0.0416(11) Uani 1 1 d . . .
C18 C 0.2907(3) 0.3567(3) 0.5529(3) 0.0470(12) Uani 1 1 d . . .
C19 C 0.2050(3) 0.3604(3) 0.5705(3) 0.0479(12) Uani 1 1 d . . .
C20 C 0.3146(3) 0.5536(3) 0.6985(3) 0.0542(13) Uani 1 1 d . . .
H20 H 0.3188 0.4928 0.7141 0.065 Uiso 1 1 calc R . .
C21 C 0.1245(3) 0.5471(3) 0.2678(3) 0.0553(13) Uani 1 1 d . . .
H21 H 0.1021 0.5119 0.2145 0.066 Uiso 1 1 calc R . .
N6 N 0.3210(3) 0.3640(3) 0.3675(3) 0.0605(12) Uani 1 1 d . . .
C23 C 0.1579(3) 0.2915(3) 0.5969(3) 0.0586(14) Uani 1 1 d . . .
H23 H 0.1780 0.2325 0.6027 0.070 Uiso 1 1 calc R . .
C24 C 0.3455(3) 0.7079(4) 0.7486(3) 0.0555(13) Uani 1 1 d . . .
N2 N 0.0798(3) 0.6846(3) 0.1754(3) 0.0703(13) Uani 1 1 d . . .
N1 N 0.3844(3) 0.7699(3) 0.8162(3) 0.0808(14) Uani 1 1 d U . .
C27 C 0.0515(3) 0.4010(4) 0.6043(4) 0.0681(16) Uani 1 1 d . . .
H27 H -0.0004 0.4145 0.6167 0.082 Uiso 1 1 calc R . .
C28 C 0.4780(4) 0.3775(4) 0.3349(4) 0.0675(15) Uani 1 1 d . . .
H28 H 0.5314 0.3823 0.3231 0.081 Uiso 1 1 calc R . .
C29 C 0.3487(3) 0.6157(4) 0.7671(3) 0.0613(14) Uani 1 1 d . . .
H29 H 0.3749 0.5958 0.8281 0.074 Uiso 1 1 calc R . .
C30 C 0.0797(4) 0.7811(4) 0.1657(4) 0.0720(16) Uani 1 1 d . . .
H30A H 0.0761 0.7959 0.1010 0.086 Uiso 1 1 calc R . .
H30B H 0.1341 0.8046 0.2054 0.086 Uiso 1 1 calc R . .
C31 C 0.0813(4) 0.3132(4) 0.6138(4) 0.0693(16) Uani 1 1 d . . .
H31 H 0.0490 0.2685 0.6319 0.083 Uiso 1 1 calc R . .
C32 C 0.3811(4) 0.8658(4) 0.7960(4) 0.0844(19) Uani 1 1 d . . .
H32A H 0.3910 0.8988 0.8546 0.101 Uiso 1 1 calc R . .
H32B H 0.3236 0.8810 0.7565 0.101 Uiso 1 1 calc R . .
C33 C 0.0287(5) 0.6336(5) 0.0938(4) 0.096(2) Uani 1 1 d . . .
H33A H -0.0216 0.6687 0.0608 0.115 Uiso 1 1 calc R . .
H33B H 0.0084 0.5785 0.1153 0.115 Uiso 1 1 calc R . .
C34 C 0.4160(4) 0.3235(4) 0.2787(4) 0.0762(17) Uani 1 1 d . . .
H34 H 0.4262 0.2911 0.2293 0.091 Uiso 1 1 calc R . .
C35 C 0.3375(4) 0.3187(4) 0.2982(4) 0.0716(16) Uani 1 1 d . . .
H35 H 0.2944 0.2820 0.2609 0.086 Uiso 1 1 calc R . .
C36 C 0.0055(4) 0.8271(5) 0.1918(5) 0.102(2) Uani 1 1 d . . .
H36A H -0.0487 0.8049 0.1521 0.152 Uiso 1 1 calc R . .
H36B H 0.0087 0.8909 0.1832 0.152 Uiso 1 1 calc R . .
H36C H 0.0096 0.8146 0.2564 0.152 Uiso 1 1 calc R . .
C37 C 0.4527(4) 0.7387(5) 0.9097(5) 0.096(2) Uani 1 1 d U . .
H37A H 0.4789 0.6820 0.9005 0.115 Uiso 1 1 calc R . .
H37B H 0.4979 0.7835 0.9311 0.115 Uiso 1 1 calc R . .
C38 C 0.4470(5) 0.8958(4) 0.7473(5) 0.103(2) Uani 1 1 d . . .
H38A H 0.5044 0.8866 0.7885 0.155 Uiso 1 1 calc R . .
H38B H 0.4388 0.9585 0.7316 0.155 Uiso 1 1 calc R . .
H38C H 0.4397 0.8613 0.6908 0.155 Uiso 1 1 calc R . .
C39 C 0.0793(7) 0.6106(6) 0.0270(7) 0.156(4) Uani 1 1 d . . .
H39A H 0.1012 0.6647 0.0070 0.234 Uiso 1 1 calc R . .
H39B H 0.0425 0.5800 -0.0267 0.234 Uiso 1 1 calc R . .
H39C H 0.1269 0.5721 0.0580 0.234 Uiso 1 1 calc R . .
C40 C 0.4065(6) 0.7292(6) 0.9733(7) 0.146(4) Uani 1 1 d . . .
H40A H 0.3944 0.7875 0.9944 0.219 Uiso 1 1 calc R . .
H40B H 0.4396 0.6947 1.0262 0.219 Uiso 1 1 calc R . .
H40C H 0.3530 0.6986 0.9440 0.219 Uiso 1 1 calc R . .
Cl2 Cl 0.2115(2) 0.3922(3) 0.8631(3) 0.2370(19) Uani 1 1 d . . .
Cl3 Cl 0.3870(2) 0.4228(3) 0.9320(4) 0.345(4) Uani 1 1 d . . .
Cl1 Cl 0.2766(4) 0.4565(3) 1.0454(4) 0.344(3) Uani 1 1 d . . .
C44 C 0.2972(6) 0.3915(6) 0.9631(8) 0.151(4) Uani 1 1 d . . .
H44 H 0.3057 0.3297 0.9871 0.181 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
O1 C10 1.366(5) . ?
O1 C5 1.380(5) . ?
O2 C18 1.218(5) . ?
N3 C18 1.365(5) . ?
N3 N4 1.377(4) . ?
N3 C4 1.499(5) . ?
C4 C7 1.504(6) . ?
C4 C17 1.513(6) . ?
C4 C11 1.521(6) . ?
C5 C7 1.390(6) . ?
C5 C14 1.391(6) . ?
N4 C12 1.373(5) . ?
N4 H4 0.8600 . ?
C7 C8 1.390(6) . ?
C8 C21 1.376(6) . ?
C8 H8 0.9300 . ?
N5 C12 1.337(5) . ?
N5 C28 1.337(6) . ?
C10 C17 1.389(6) . ?
C10 C15 1.386(6) . ?
C11 C19 1.380(6) . ?
C11 C16 1.378(6) . ?
C12 N6 1.331(6) . ?
C13 C14 1.374(6) . ?
C13 N2 1.396(6) . ?
C13 C21 1.410(7) . ?
C14 H14 0.9300 . ?
C15 C24 1.396(7) . ?
C15 H15 0.9300 . ?
C16 C27 1.383(7) . ?
C16 H16 0.9300 . ?
C17 C20 1.404(6) . ?
C18 C19 1.480(6) . ?
C19 C23 1.396(6) . ?
C20 C29 1.365(6) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
N6 C35 1.318(6) . ?
C23 C31 1.369(7) . ?
C23 H23 0.9300 . ?
C24 N1 1.373(6) . ?
C24 C29 1.396(7) . ?
N2 C30 1.441(7) . ?
N2 C33 1.464(8) . ?
N1 C32 1.453(8) . ?
N1 C37 1.572(8) . ?
C27 C31 1.384(8) . ?
C27 H27 0.9300 . ?
C28 C34 1.363(7) . ?
C28 H28 0.9300 . ?
C29 H29 0.9300 . ?
C30 C36 1.523(7) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 H31 0.9300 . ?
C32 C38 1.515(8) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 C39 1.493(10) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 C35 1.379(7) . ?
C34 H34 0.9300 . ?
C35 H35 0.9300 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 C40 1.367(8) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
Cl2 C44 1.712(11) . ?
Cl3 C44 1.707(10) . ?
Cl1 C44 1.664(10) . ?
C44 H44 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
C10 O1 C5 119.0(4) . . ?
C18 N3 N4 121.6(3) . . ?
C18 N3 C4 115.8(3) . . ?
N4 N3 C4 122.4(3) . . ?
N3 C4 C7 112.5(3) . . ?
N3 C4 C17 109.9(3) . . ?
C7 C4 C17 110.6(3) . . ?
N3 C4 C11 98.6(3) . . ?
C7 C4 C11 114.0(3) . . ?
C17 C4 C11 110.6(3) . . ?
O1 C5 C7 123.0(4) . . ?
O1 C5 C14 114.3(4) . . ?
C7 C5 C14 122.8(4) . . ?
C12 N4 N3 119.6(3) . . ?
C12 N4 H4 120.2 . . ?
N3 N4 H4 120.2 . . ?
C5 C7 C8 115.5(4) . . ?
C5 C7 C4 121.9(4) . . ?
C8 C7 C4 122.6(4) . . ?
C21 C8 C7 123.1(5) . . ?
C21 C8 H8 118.5 . . ?
C7 C8 H8 118.5 . . ?
C12 N5 C28 115.8(4) . . ?
O1 C10 C17 122.5(4) . . ?
O1 C10 C15 115.0(4) . . ?
C17 C10 C15 122.5(4) . . ?
C19 C11 C16 120.5(4) . . ?
C19 C11 C4 111.2(4) . . ?
C16 C11 C4 128.2(4) . . ?
N6 C12 N5 126.8(4) . . ?
N6 C12 N4 118.5(4) . . ?
N5 C12 N4 114.7(4) . . ?
C14 C13 N2 120.9(5) . . ?
C14 C13 C21 117.6(4) . . ?
N2 C13 C21 121.6(5) . . ?
C13 C14 C5 120.8(4) . . ?
C13 C14 H14 119.6 . . ?
C5 C14 H14 119.6 . . ?
C10 C15 C24 121.0(5) . . ?
C10 C15 H15 119.5 . . ?
C24 C15 H15 119.5 . . ?
C11 C16 C27 118.2(5) . . ?
C11 C16 H16 120.9 . . ?
C27 C16 H16 120.9 . . ?
C10 C17 C20 115.8(4) . . ?
C10 C17 C4 122.5(4) . . ?
C20 C17 C4 121.6(4) . . ?
O2 C18 N3 127.2(4) . . ?
O2 C18 C19 128.1(4) . . ?
N3 C18 C19 104.7(4) . . ?
C11 C19 C23 121.1(4) . . ?
C11 C19 C18 109.6(4) . . ?
C23 C19 C18 129.3(5) . . ?
C29 C20 C17 121.9(5) . . ?
C29 C20 H20 119.0 . . ?
C17 C20 H20 119.0 . . ?
C8 C21 C13 120.3(5) . . ?
C8 C21 H21 119.8 . . ?
C13 C21 H21 119.8 . . ?
C35 N6 C12 115.5(4) . . ?
C31 C23 C19 118.2(5) . . ?
C31 C23 H23 120.9 . . ?
C19 C23 H23 120.9 . . ?
N1 C24 C15 121.4(5) . . ?
N1 C24 C29 122.2(5) . . ?
C15 C24 C29 116.4(5) . . ?
C13 N2 C30 122.1(5) . . ?
C13 N2 C33 121.0(5) . . ?
C30 N2 C33 116.6(5) . . ?
C24 N1 C32 121.7(5) . . ?
C24 N1 C37 120.2(5) . . ?
C32 N1 C37 116.4(5) . . ?
C16 C27 C31 121.4(5) . . ?
C16 C27 H27 119.3 . . ?
C31 C27 H27 119.3 . . ?
N5 C28 C34 121.9(5) . . ?
N5 C28 H28 119.1 . . ?
C34 C28 H28 119.1 . . ?
C20 C29 C24 122.2(5) . . ?
C20 C29 H29 118.9 . . ?
C24 C29 H29 118.9 . . ?
N2 C30 C36 113.5(5) . . ?
N2 C30 H30A 108.9 . . ?
C36 C30 H30A 108.9 . . ?
N2 C30 H30B 108.9 . . ?
C36 C30 H30B 108.9 . . ?
H30A C30 H30B 107.7 . . ?
C23 C31 C27 120.5(5) . . ?
C23 C31 H31 119.7 . . ?
C27 C31 H31 119.7 . . ?
N1 C32 C38 113.5(5) . . ?
N1 C32 H32A 108.9 . . ?
C38 C32 H32A 108.9 . . ?
N1 C32 H32B 108.9 . . ?
C38 C32 H32B 108.9 . . ?
H32A C32 H32B 107.7 . . ?
N2 C33 C39 112.5(6) . . ?
N2 C33 H33A 109.1 . . ?
C39 C33 H33A 109.1 . . ?
N2 C33 H33B 109.1 . . ?
C39 C33 H33B 109.1 . . ?
H33A C33 H33B 107.8 . . ?
C28 C34 C35 117.2(5) . . ?
C28 C34 H34 121.4 . . ?
C35 C34 H34 121.4 . . ?
N6 C35 C34 122.8(5) . . ?
N6 C35 H35 118.6 . . ?
C34 C35 H35 118.6 . . ?
C30 C36 H36A 109.5 . . ?
C30 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C30 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C40 C37 N1 104.9(7) . . ?
C40 C37 H37A 110.8 . . ?
N1 C37 H37A 110.8 . . ?
C40 C37 H37B 110.8 . . ?
N1 C37 H37B 110.8 . . ?
H37A C37 H37B 108.8 . . ?
C32 C38 H38A 109.5 . . ?
C32 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C32 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C33 C39 H39A 109.5 . . ?
C33 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C33 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
Cl1 C44 Cl2 110.5(6) . . ?
Cl1 C44 Cl3 113.9(7) . . ?
Cl2 C44 Cl3 107.4(6) . . ?
Cl1 C44 H44 108.3 . . ?
Cl2 C44 H44 108.3 . . ?
Cl3 C44 H44 108.3 . . ?

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
C18 N3 C4 C7 -123.2(4) . . . . ?
N4 N3 C4 C7 52.2(5) . . . . ?
C18 N3 C4 C17 113.0(4) . . . . ?
N4 N3 C4 C17 -71.6(4) . . . . ?
C18 N3 C4 C11 -2.7(4) . . . . ?
N4 N3 C4 C11 172.7(3) . . . . ?
C10 O1 C5 C7 4.3(6) . . . . ?
C10 O1 C5 C14 -176.0(4) . . . . ?
C18 N3 N4 C12 53.3(5) . . . . ?
C4 N3 N4 C12 -121.8(4) . . . . ?
O1 C5 C7 C8 179.2(4) . . . . ?
C14 C5 C7 C8 -0.5(6) . . . . ?
O1 C5 C7 C4 1.9(6) . . . . ?
C14 C5 C7 C4 -177.9(4) . . . . ?
N3 C4 C7 C5 -128.9(4) . . . . ?
C17 C4 C7 C5 -5.5(5) . . . . ?
C11 C4 C7 C5 119.9(4) . . . . ?
N3 C4 C7 C8 53.9(5) . . . . ?
C17 C4 C7 C8 177.3(4) . . . . ?
C11 C4 C7 C8 -57.3(5) . . . . ?
C5 C7 C8 C21 0.1(6) . . . . ?
C4 C7 C8 C21 177.4(4) . . . . ?
C5 O1 C10 C17 -6.1(6) . . . . ?
C5 O1 C10 C15 174.7(4) . . . . ?
N3 C4 C11 C19 0.5(4) . . . . ?
C7 C4 C11 C19 119.9(4) . . . . ?
C17 C4 C11 C19 -114.6(4) . . . . ?
N3 C4 C11 C16 177.9(4) . . . . ?
C7 C4 C11 C16 -62.7(6) . . . . ?
C17 C4 C11 C16 62.8(5) . . . . ?
C28 N5 C12 N6 -0.6(7) . . . . ?
C28 N5 C12 N4 -179.9(4) . . . . ?
N3 N4 C12 N6 15.9(6) . . . . ?
N3 N4 C12 N5 -164.7(3) . . . . ?
N2 C13 C14 C5 178.7(4) . . . . ?
C21 C13 C14 C5 -1.6(7) . . . . ?
O1 C5 C14 C13 -178.4(4) . . . . ?
C7 C5 C14 C13 1.4(7) . . . . ?
O1 C10 C15 C24 178.7(4) . . . . ?
C17 C10 C15 C24 -0.6(7) . . . . ?
C19 C11 C16 C27 -1.7(7) . . . . ?
C4 C11 C16 C27 -178.9(4) . . . . ?
O1 C10 C17 C20 -175.9(4) . . . . ?
C15 C10 C17 C20 3.3(6) . . . . ?
O1 C10 C17 C4 1.8(6) . . . . ?
C15 C10 C17 C4 -179.0(4) . . . . ?
N3 C4 C17 C10 128.6(4) . . . . ?
C7 C4 C17 C10 3.8(5) . . . . ?
C11 C4 C17 C10 -123.5(4) . . . . ?
N3 C4 C17 C20 -53.8(5) . . . . ?
C7 C4 C17 C20 -178.6(4) . . . . ?
C11 C4 C17 C20 54.1(5) . . . . ?
N4 N3 C18 O2 9.4(7) . . . . ?
C4 N3 C18 O2 -175.2(4) . . . . ?
N4 N3 C18 C19 -171.8(3) . . . . ?
C4 N3 C18 C19 3.6(5) . . . . ?
C16 C11 C19 C23 2.9(7) . . . . ?
C4 C11 C19 C23 -179.5(4) . . . . ?
C16 C11 C19 C18 -176.2(4) . . . . ?
C4 C11 C19 C18 1.5(5) . . . . ?
O2 C18 C19 C11 175.8(5) . . . . ?
N3 C18 C19 C11 -3.0(5) . . . . ?
O2 C18 C19 C23 -3.2(8) . . . . ?
N3 C18 C19 C23 178.1(5) . . . . ?
C10 C17 C20 C29 -2.7(7) . . . . ?
C4 C17 C20 C29 179.6(4) . . . . ?
C7 C8 C21 C13 -0.4(7) . . . . ?
C14 C13 C21 C8 1.1(7) . . . . ?
N2 C13 C21 C8 -179.2(4) . . . . ?
N5 C12 N6 C35 1.2(7) . . . . ?
N4 C12 N6 C35 -179.5(4) . . . . ?
C11 C19 C23 C31 -2.2(7) . . . . ?
C18 C19 C23 C31 176.6(5) . . . . ?
C10 C15 C24 N1 176.5(4) . . . . ?
C10 C15 C24 C29 -2.7(7) . . . . ?
C14 C13 N2 C30 4.6(7) . . . . ?
C21 C13 N2 C30 -175.1(5) . . . . ?
C14 C13 N2 C33 -169.1(5) . . . . ?
C21 C13 N2 C33 11.2(8) . . . . ?
C15 C24 N1 C32 0.3(8) . . . . ?
C29 C24 N1 C32 179.5(5) . . . . ?
C15 C24 N1 C37 -164.4(5) . . . . ?
C29 C24 N1 C37 14.9(8) . . . . ?
C11 C16 C27 C31 0.0(8) . . . . ?
C12 N5 C28 C34 -0.3(8) . . . . ?
C17 C20 C29 C24 -0.6(8) . . . . ?
N1 C24 C29 C20 -175.9(5) . . . . ?
C15 C24 C29 C20 3.3(7) . . . . ?
C13 N2 C30 C36 -86.1(6) . . . . ?
C33 N2 C30 C36 87.8(7) . . . . ?
C19 C23 C31 C27 0.5(8) . . . . ?
C16 C27 C31 C23 0.6(8) . . . . ?
C24 N1 C32 C38 -80.7(7) . . . . ?
C37 N1 C32 C38 84.5(6) . . . . ?
C13 N2 C33 C39 -97.8(7) . . . . ?
C30 N2 C33 C39 88.2(7) . . . . ?
N5 C28 C34 C35 0.4(9) . . . . ?
C12 N6 C35 C34 -1.0(8) . . . . ?
C28 C34 C35 N6 0.2(9) . . . . ?
C24 N1 C37 C40 -95.5(7) . . . . ?
C32 N1 C37 C40 99.0(7) . . . . ?

_diffrn_measured_fraction_theta_max 0.985
_diffrn_reflns_theta_full        26.38
_diffrn_measured_fraction_theta_full 0.985
_refine_diff_density_max         0.641
_refine_diff_density_min         -0.579
_refine_diff_density_rms         0.070
