# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# 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_6
_database_code_depnum_ccdc_archive 'CCDC 1899200'
loop_
_audit_author_name
_audit_author_address
'deepak bansal'
;Jawaharlal Nehru University
India
;
_audit_update_record             
;
2019-02-25 deposited with the CCDC.	2021-02-15 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          >250
_chemical_formula_moiety         'C31 H32 N4 O6, C H Cl3'
_chemical_formula_sum            'C32 H33 Cl3 N4 O6'
_chemical_formula_weight         675.97

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'

_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                   15.0200(10)
_cell_length_b                   10.8841(7)
_cell_length_c                   20.8248(13)
_cell_angle_alpha                90
_cell_angle_beta                 108.162(2)
_cell_angle_gamma                90
_cell_volume                     3234.8(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    5683
_cell_measurement_theta_min      2.136
_cell_measurement_theta_max      24.996

_exptl_crystal_description       block
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.388
_exptl_crystal_F_000             1408
_exptl_transmission_factor_min   0.932
_exptl_transmission_factor_max   0.945
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.170
_exptl_absorpt_coefficient_mu    0.333
_shelx_estimated_absorpt_T_min   0.933
_shelx_estimated_absorpt_T_max   0.946
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      295(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            71582
_diffrn_reflns_av_unetI/netI     0.0324
_diffrn_reflns_av_R_equivalents  0.0770
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.136
_diffrn_reflns_theta_max         24.996
_diffrn_reflns_theta_full        24.996
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5683
_reflns_number_gt                4100
_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       'Bruker APEX2'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_structure_solution    'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker 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)+(0.1449P)²+1.7270P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5683
_refine_ls_number_parameters     418
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0969
_refine_ls_R_factor_gt           0.0726
_refine_ls_wR_factor_ref         0.2448
_refine_ls_wR_factor_gt          0.2272
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_restrained_S_all      1.085
_refine_ls_shift/su_max          0.019
_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_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
Cl2 Cl 0.48187(13) 0.44334(17) 0.18431(8) 0.1241(6) Uani 1 1 d . . . . .
Cl1 Cl 0.68258(14) 0.4543(2) 0.22575(10) 0.1480(8) Uani 1 1 d . . . . .
Cl3 Cl 0.58555(17) 0.3051(2) 0.29723(10) 0.1674(10) Uani 1 1 d . . . . .
O3 O 0.41524(14) 0.9405(2) 0.62769(10) 0.0536(6) Uani 1 1 d . . . . .
O4 O 0.26709(14) 0.8832(2) 0.40521(10) 0.0573(6) Uani 1 1 d . . . . .
O6 O 0.96885(17) 1.0307(3) 0.91444(11) 0.0630(7) Uani 1 1 d D . . . .
O5 O 0.88560(17) 0.9538(2) 0.97677(10) 0.0633(7) Uani 1 1 d . . . . .
N1 N 0.34368(16) 0.9156(2) 0.51602(11) 0.0413(6) Uani 1 1 d . . . . .
N3 N 0.5951(2) 0.8907(3) 0.68274(12) 0.0505(7) Uani 1 1 d . . . . .
O1 O 0.83349(16) 0.7154(3) 0.58281(12) 0.0770(9) Uani 1 1 d . . . . .
N4 N 0.51822(19) 0.7706(3) 0.30132(12) 0.0536(7) Uani 1 1 d . . . . .
O2 O 0.6696(2) 0.6096(3) 0.36994(13) 0.0760(8) Uani 1 1 d . . . . .
N2 N 0.75235(19) 0.6699(3) 0.47436(13) 0.0549(7) Uani 1 1 d . . . . .
C13 C 0.51070(19) 0.8287(2) 0.49951(13) 0.0356(6) Uani 1 1 d . . . . .
C14 C 0.59170(19) 0.7830(3) 0.48819(13) 0.0375(6) Uani 1 1 d . . . . .
C2 C 0.42883(19) 0.8376(3) 0.44268(13) 0.0371(6) Uani 1 1 d . . . . .
C11 C 0.50990(19) 0.8646(3) 0.56416(13) 0.0371(6) Uani 1 1 d . . . . .
C4 C 0.5148(2) 0.7754(3) 0.36604(13) 0.0426(7) Uani 1 1 d . . . . .
C12 C 0.42281(19) 0.9091(3) 0.57333(14) 0.0400(7) Uani 1 1 d . . . . .
C10 C 0.59351(19) 0.8567(3) 0.61916(13) 0.0394(7) Uani 1 1 d . . . . .
C8 C 0.67274(19) 0.7705(3) 0.54486(13) 0.0396(7) Uani 1 1 d . . . . .
C23 C 0.6716(2) 0.9118(3) 0.73994(13) 0.0426(7) Uani 1 1 d . . . . .
C1 C 0.34035(19) 0.8790(3) 0.45170(14) 0.0411(7) Uani 1 1 d . . . . .
C5 C 0.5927(2) 0.7479(3) 0.42280(13) 0.0420(7) Uani 1 1 d . . . . .
C9 C 0.67339(19) 0.8078(3) 0.60728(13) 0.0411(7) Uani 1 1 d . . . . .
H3 H 0.728465 0.800601 0.643237 0.049 Uiso 1 1 calc R U . . .
C3 C 0.4320(2) 0.8117(3) 0.37911(13) 0.0419(7) Uani 1 1 d . . . . .
H9 H 0.377069 0.818308 0.342952 0.050 Uiso 1 1 calc R U . . .
C26 C 0.8160(2) 0.9629(3) 0.85827(14) 0.0449(7) Uani 1 1 d . . . . .
C28 C 0.7513(2) 0.9733(3) 0.73734(14) 0.0475(8) Uani 1 1 d . . . . .
H28 H 0.756556 0.997919 0.695914 0.057 Uiso 1 1 calc R U . . .
C29 C 0.8947(2) 0.9843(3) 0.92058(14) 0.0465(8) Uani 1 1 d . . . . .
C27 C 0.8225(2) 0.9980(3) 0.79597(14) 0.0466(7) Uani 1 1 d . . . . .
H27 H 0.875758 1.038976 0.793723 0.056 Uiso 1 1 calc R U . . .
C25 C 0.7351(2) 0.9044(3) 0.86113(14) 0.0504(8) Uani 1 1 d . . . . .
H25 H 0.728955 0.882743 0.902739 0.060 Uiso 1 1 calc R U . . .
C24 C 0.6642(2) 0.8784(3) 0.80267(14) 0.0509(8) Uani 1 1 d . . . . .
H24 H 0.610667 0.838126 0.804999 0.061 Uiso 1 1 calc R U . . .
C7 C 0.7598(2) 0.7188(3) 0.53665(15) 0.0524(8) Uani 1 1 d . . . . .
C6 C 0.6716(2) 0.6725(3) 0.41871(15) 0.0507(8) Uani 1 1 d . . . . .
C19 C 0.2556(2) 0.9575(3) 0.52607(16) 0.0525(8) Uani 1 1 d . . . . .
H19A H 0.216104 0.993975 0.484432 0.063 Uiso 1 1 calc R U . . .
H19B H 0.269749 1.020566 0.560672 0.063 Uiso 1 1 calc R U . . .
C31 C 0.4331(3) 0.7765(4) 0.24387(15) 0.0636(10) Uani 1 1 d . . . . .
H31A H 0.448869 0.771816 0.202682 0.095 Uiso 1 1 calc R U . . .
H31B H 0.392850 0.709046 0.245916 0.095 Uiso 1 1 calc R U . . .
H31C H 0.401268 0.852562 0.245100 0.095 Uiso 1 1 calc R U . . .
C30 C 0.6016(3) 0.8044(4) 0.28523(18) 0.0669(10) Uani 1 1 d . . . . .
H30A H 0.590707 0.795136 0.237548 0.100 Uiso 1 1 calc R U . . .
H30B H 0.617083 0.888440 0.297904 0.100 Uiso 1 1 calc R U . . .
H30C H 0.652499 0.752277 0.309508 0.100 Uiso 1 1 calc R U . . .
C15 C 0.8355(3) 0.6092(4) 0.4644(2) 0.0784(12) Uani 1 1 d . . . . .
H15A H 0.815931 0.535049 0.437952 0.094 Uiso 1 1 calc R U . . .
H15B H 0.878529 0.585788 0.508009 0.094 Uiso 1 1 calc R U . . .
C20 C 0.2029(3) 0.8563(4) 0.5463(2) 0.0792(12) Uani 1 1 d . . . . .
H20A H 0.192863 0.790922 0.513213 0.095 Uiso 1 1 calc R U . . .
H20B H 0.241283 0.823449 0.589360 0.095 Uiso 1 1 calc R U . . .
C16 C 0.8867(3) 0.6953(5) 0.4277(3) 0.0930(14) Uani 1 1 d . . . . .
H16A H 0.842573 0.720219 0.384870 0.112 Uiso 1 1 calc R U . . .
H16B H 0.906510 0.768737 0.454813 0.112 Uiso 1 1 calc R U . . .
C32 C 0.5861(5) 0.4377(6) 0.2523(3) 0.1001(18) Uani 1 1 d . . . . .
C21 C 0.1113(3) 0.8931(6) 0.5527(3) 0.1054(17) Uani 1 1 d . . . . .
H21A H 0.068369 0.909299 0.507927 0.126 Uiso 1 1 calc R U . . .
H21B H 0.119158 0.968898 0.578304 0.126 Uiso 1 1 calc R U . . .
C17 C 0.9709(4) 0.6386(6) 0.4147(3) 0.1155(19) Uani 1 1 d . . . . .
H17A H 1.007893 0.703780 0.403864 0.139 Uiso 1 1 calc R U . . .
H17B H 1.009142 0.599836 0.456020 0.139 Uiso 1 1 calc R U . . .
C22 C 0.0686(5) 0.7981(8) 0.5866(4) 0.152(3) Uani 1 1 d . . . . .
H22A H 0.009554 0.827509 0.589068 0.228 Uiso 1 1 calc R U . . .
H22B H 0.059140 0.723279 0.560915 0.228 Uiso 1 1 calc R U . . .
H22C H 0.109970 0.782926 0.631348 0.228 Uiso 1 1 calc R U . . .
C18 C 0.9501(6) 0.5483(7) 0.3608(4) 0.149(3) Uani 1 1 d . . . . .
H18A H 1.007597 0.517320 0.356134 0.223 Uiso 1 1 calc R U . . .
H18B H 0.915111 0.481849 0.371478 0.223 Uiso 1 1 calc R U . . .
H18C H 0.913859 0.586012 0.319212 0.223 Uiso 1 1 calc R U . . .
H3A H 0.551(3) 0.906(4) 0.6875(19) 0.056(12) Uiso 1 1 d . . . . .
H15 H 0.583(4) 0.494(6) 0.274(3) 0.12(2) Uiso 1 1 d . . . . .
H1 H 0.988(11) 1.101(8) 0.937(7) 0.39(8) Uiso 1 1 d 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
Cl2 C32 1.754(7) . ?
Cl1 C32 1.714(7) . ?
Cl3 C32 1.722(6) . ?
O3 C12 1.221(3) . ?
O4 C1 1.219(3) . ?
O6 C29 1.266(4) . ?
O6 H1 0.90(2) . ?
O5 C29 1.264(4) . ?
N1 C1 1.383(4) . ?
N1 C12 1.399(3) . ?
N1 C19 1.475(4) . ?
N3 C10 1.368(4) . ?
N3 C23 1.392(4) . ?
N3 H3A 0.72(4) . ?
O1 C7 1.219(4) . ?
N4 C4 1.366(4) . ?
N4 C30 1.442(5) . ?
N4 C31 1.455(4) . ?
O2 C6 1.217(4) . ?
N2 C7 1.374(4) . ?
N2 C6 1.392(4) . ?
N2 C15 1.484(5) . ?
C13 C14 1.401(4) . ?
C13 C11 1.406(4) . ?
C13 C2 1.419(4) . ?
C14 C8 1.413(4) . ?
C14 C5 1.419(4) . ?
C2 C3 1.369(4) . ?
C2 C1 1.470(4) . ?
C11 C10 1.414(4) . ?
C11 C12 1.462(4) . ?
C4 C3 1.410(4) . ?
C4 C5 1.412(4) . ?
C10 C9 1.403(4) . ?
C8 C9 1.359(4) . ?
C8 C7 1.482(4) . ?
C23 C28 1.387(5) . ?
C23 C24 1.393(4) . ?
C5 C6 1.466(5) . ?
C9 H3 0.9300 . ?
C3 H9 0.9300 . ?
C26 C27 1.385(4) . ?
C26 C25 1.389(5) . ?
C26 C29 1.476(4) . ?
C28 C27 1.376(4) . ?
C28 H28 0.9300 . ?
C27 H27 0.9300 . ?
C25 C24 1.374(4) . ?
C25 H25 0.9300 . ?
C24 H24 0.9300 . ?
C19 C20 1.491(5) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C15 C16 1.555(7) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C20 C21 1.477(6) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C16 C17 1.506(7) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C32 H15 0.77(6) . ?
C21 C22 1.503(8) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C17 C18 1.450(9) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?

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
C29 O6 H1 116(10) . . ?
C1 N1 C12 125.2(2) . . ?
C1 N1 C19 117.6(2) . . ?
C12 N1 C19 117.1(2) . . ?
C10 N3 C23 129.4(3) . . ?
C10 N3 H3A 117(3) . . ?
C23 N3 H3A 113(3) . . ?
C4 N4 C30 121.5(3) . . ?
C4 N4 C31 121.0(3) . . ?
C30 N4 C31 113.7(3) . . ?
C7 N2 C6 124.9(3) . . ?
C7 N2 C15 118.7(3) . . ?
C6 N2 C15 116.5(3) . . ?
C14 C13 C11 121.8(2) . . ?
C14 C13 C2 117.1(2) . . ?
C11 C13 C2 121.1(3) . . ?
C13 C14 C8 117.4(2) . . ?
C13 C14 C5 121.8(2) . . ?
C8 C14 C5 120.8(3) . . ?
C3 C2 C13 120.7(3) . . ?
C3 C2 C1 119.5(2) . . ?
C13 C2 C1 119.8(2) . . ?
C13 C11 C10 119.2(3) . . ?
C13 C11 C12 119.5(2) . . ?
C10 C11 C12 121.3(2) . . ?
N4 C4 C3 120.6(3) . . ?
N4 C4 C5 122.8(3) . . ?
C3 C4 C5 116.7(2) . . ?
O3 C12 N1 118.5(3) . . ?
O3 C12 C11 124.0(2) . . ?
N1 C12 C11 117.5(2) . . ?
N3 C10 C9 121.0(2) . . ?
N3 C10 C11 120.7(3) . . ?
C9 C10 C11 118.2(2) . . ?
C9 C8 C14 121.2(3) . . ?
C9 C8 C7 118.7(2) . . ?
C14 C8 C7 120.1(3) . . ?
C28 C23 N3 122.5(3) . . ?
C28 C23 C24 119.0(3) . . ?
N3 C23 C24 118.3(3) . . ?
O4 C1 N1 120.6(3) . . ?
O4 C1 C2 122.6(3) . . ?
N1 C1 C2 116.8(2) . . ?
C4 C5 C14 119.5(3) . . ?
C4 C5 C6 123.0(3) . . ?
C14 C5 C6 117.2(2) . . ?
C8 C9 C10 122.0(2) . . ?
C8 C9 H3 119.0 . . ?
C10 C9 H3 119.0 . . ?
C2 C3 C4 122.9(2) . . ?
C2 C3 H9 118.6 . . ?
C4 C3 H9 118.6 . . ?
C27 C26 C25 119.0(3) . . ?
C27 C26 C29 120.6(3) . . ?
C25 C26 C29 120.4(3) . . ?
C27 C28 C23 120.1(3) . . ?
C27 C28 H28 120.0 . . ?
C23 C28 H28 120.0 . . ?
O6 C29 O5 123.4(3) . . ?
O6 C29 C26 117.6(3) . . ?
O5 C29 C26 119.0(3) . . ?
C28 C27 C26 121.0(3) . . ?
C28 C27 H27 119.5 . . ?
C26 C27 H27 119.5 . . ?
C24 C25 C26 120.2(3) . . ?
C24 C25 H25 119.9 . . ?
C26 C25 H25 119.9 . . ?
C25 C24 C23 120.7(3) . . ?
C25 C24 H24 119.7 . . ?
C23 C24 H24 119.7 . . ?
O1 C7 N2 121.3(3) . . ?
O1 C7 C8 122.5(3) . . ?
N2 C7 C8 116.1(3) . . ?
O2 C6 N2 118.2(3) . . ?
O2 C6 C5 123.6(3) . . ?
N2 C6 C5 118.2(3) . . ?
N1 C19 C20 113.0(3) . . ?
N1 C19 H19A 109.0 . . ?
C20 C19 H19A 109.0 . . ?
N1 C19 H19B 109.0 . . ?
C20 C19 H19B 109.0 . . ?
H19A C19 H19B 107.8 . . ?
N4 C31 H31A 109.5 . . ?
N4 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
N4 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N4 C30 H30A 109.5 . . ?
N4 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
N4 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N2 C15 C16 111.5(3) . . ?
N2 C15 H15A 109.3 . . ?
C16 C15 H15A 109.3 . . ?
N2 C15 H15B 109.3 . . ?
C16 C15 H15B 109.3 . . ?
H15A C15 H15B 108.0 . . ?
C21 C20 C19 114.6(4) . . ?
C21 C20 H20A 108.6 . . ?
C19 C20 H20A 108.6 . . ?
C21 C20 H20B 108.6 . . ?
C19 C20 H20B 108.6 . . ?
H20A C20 H20B 107.6 . . ?
C17 C16 C15 114.4(5) . . ?
C17 C16 H16A 108.7 . . ?
C15 C16 H16A 108.7 . . ?
C17 C16 H16B 108.7 . . ?
C15 C16 H16B 108.7 . . ?
H16A C16 H16B 107.6 . . ?
Cl1 C32 Cl3 114.3(4) . . ?
Cl1 C32 Cl2 111.6(3) . . ?
Cl3 C32 Cl2 108.3(3) . . ?
Cl1 C32 H15 109(5) . . ?
Cl3 C32 H15 110(5) . . ?
Cl2 C32 H15 104(5) . . ?
C20 C21 C22 113.7(6) . . ?
C20 C21 H21A 108.8 . . ?
C22 C21 H21A 108.8 . . ?
C20 C21 H21B 108.8 . . ?
C22 C21 H21B 108.8 . . ?
H21A C21 H21B 107.7 . . ?
C18 C17 C16 115.3(6) . . ?
C18 C17 H17A 108.5 . . ?
C16 C17 H17A 108.5 . . ?
C18 C17 H17B 108.5 . . ?
C16 C17 H17B 108.5 . . ?
H17A C17 H17B 107.5 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?

_refine_diff_density_max         0.635
_refine_diff_density_min         -0.576
_refine_diff_density_rms         0.066


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: CHCl3/Hexane'
