# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2020

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

data_P6
_database_code_depnum_ccdc_archive 'CCDC 1938425'
loop_
_audit_author_name
_audit_author_address
'Perumal Prabhakaran'
;University of Madras
India
;
_audit_update_record             
;
2019-07-04 deposited with the CCDC.	2020-02-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C64 H56 Cl2 N10 O6, 2(C H Cl3)'

_chemical_formula_sum            'C66 H58 Cl8 N10 O6'
_chemical_formula_weight         1370.82

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/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   16.8951(3)
_cell_length_b                   18.5524(3)
_cell_length_c                   10.2114(2)
_cell_angle_alpha                90
_cell_angle_beta                 96.339(2)
_cell_angle_gamma                90
_cell_volume                     3181.14(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)

_cell_measurement_reflns_used    9058
_cell_measurement_theta_min      2.98
_cell_measurement_theta_max      27.46
_exptl_crystal_description       BLOCK
_exptl_crystal_colour            yellow


_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.431
_exptl_crystal_F_000             1416
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.416
_shelx_estimated_absorpt_T_min   0.940
_shelx_estimated_absorpt_T_max   0.960
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6643
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'SADABS (Bruker, 2016)'
_exptl_absorpt_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 axs kappa apex3 CMOS Diffractometer'
_diffrn_measurement_method       'ω and φ scan'



_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            63080
_diffrn_reflns_av_unetI/netI     0.0214
_diffrn_reflns_av_R_equivalents  0.0511
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         3.170
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             5581
_reflns_number_gt                4632
_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       'APEX3(Bruker, 2016)'
_computing_cell_refinement       'APEX3/SAINT (Bruker, 2016)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2016)'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    
'ORTEP3 (Farrugia, 1997) and Mercury (Bruno et al., 2002)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'


_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)+(0.0541P)²+4.0760P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.0245(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         5581
_refine_ls_number_parameters     435
_refine_ls_number_restraints     72
_refine_ls_R_factor_all          0.0700
_refine_ls_R_factor_gt           0.0556
_refine_ls_wR_factor_ref         0.1511
_refine_ls_wR_factor_gt          0.1332
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_restrained_S_all      1.100
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.37319(19) 0.26715(15) 0.7555(3) 0.0446(7) Uani 1 1 d . . . . .
C2 C 0.39384(19) 0.31794(17) 0.6665(3) 0.0478(7) Uani 1 1 d . . . . .
H2 H 0.447008 0.326958 0.656599 0.057 Uiso 1 1 calc R U . . .
C3 C 0.33343(17) 0.35523(16) 0.5920(3) 0.0423(7) Uani 1 1 d . . . . .
H3 H 0.346492 0.389378 0.531297 0.051 Uiso 1 1 calc R U . . .
C4 C 0.25402(16) 0.34255(14) 0.6065(2) 0.0342(6) Uani 1 1 d . . . . .
C5 C 0.23520(19) 0.29149(15) 0.6986(3) 0.0428(7) Uani 1 1 d . . . . .
H5 H 0.182210 0.282774 0.710141 0.051 Uiso 1 1 calc R U . . .
C6 C 0.2948(2) 0.25388(16) 0.7725(3) 0.0492(8) Uani 1 1 d . . . . .
H6 H 0.282139 0.219733 0.833492 0.059 Uiso 1 1 calc R U . . .
C7 C 0.18714(16) 0.37930(14) 0.5255(3) 0.0345(6) Uani 1 1 d . . . . .
C8 C 0.20469(14) 0.43847(13) 0.4296(2) 0.0288(5) Uani 1 1 d . . . . .
H8 H 0.249146 0.423491 0.381759 0.035 Uiso 1 1 calc R U . . .
C9 C 0.22517(15) 0.51303(14) 0.4989(2) 0.0306(6) Uani 1 1 d . . . . .
C10 C 0.31587(16) 0.52925(13) 0.5125(2) 0.0327(6) Uani 1 1 d . . . . .
C11 C 0.27476(16) 0.54668(14) 0.7151(2) 0.0345(6) Uani 1 1 d . . . . .
C12 C 0.20677(15) 0.52117(14) 0.6401(2) 0.0325(6) Uani 1 1 d . . . . .
C13 C 0.13885(17) 0.50909(17) 0.7007(3) 0.0445(7) Uani 1 1 d . . . . .
H13 H 0.093026 0.491288 0.652652 0.053 Uiso 1 1 calc R U . . .
C14 C 0.1398(2) 0.5238(2) 0.8343(3) 0.0538(8) Uani 1 1 d . . . . .
H14 H 0.094584 0.515162 0.876176 0.065 Uiso 1 1 calc R U . . .
C15 C 0.2072(2) 0.5512(2) 0.9050(3) 0.0552(9) Uani 1 1 d . . . . .
H15 H 0.206069 0.562296 0.993571 0.066 Uiso 1 1 calc R U . . .
C16 C 0.2764(2) 0.56262(18) 0.8475(3) 0.0491(8) Uani 1 1 d . . . . .
H16 H 0.322211 0.580271 0.895936 0.059 Uiso 1 1 calc R U . . .
C17 C 0.15280(16) 0.53165(14) 0.2837(3) 0.0339(6) Uani 1 1 d D . . . .
H17 H 0.192780 0.527488 0.221547 0.041 Uiso 1 1 calc R U . A 1
C18 C 0.13233(15) 0.45622(14) 0.3304(2) 0.0313(6) Uani 1 1 d . . . . .
H18 H 0.087249 0.462267 0.382087 0.038 Uiso 1 1 calc R U . . .
C19 C 0.0832(13) 0.5770(12) 0.2210(16) 0.048(3) Uani 0.532(15) 1 d D U P B 1
H19A H 0.094733 0.596319 0.136890 0.058 Uiso 0.532(15) 1 calc R U P B 1
H19B H 0.034948 0.548410 0.207441 0.058 Uiso 0.532(15) 1 calc R U P B 1
C20 C 0.0745(6) 0.6367(5) 0.3181(9) 0.055(2) Uani 0.532(15) 1 d D U P B 1
H20A H 0.018846 0.646332 0.326115 0.066 Uiso 0.532(15) 1 calc R U P B 1
H20B H 0.099503 0.680640 0.291525 0.066 Uiso 0.532(15) 1 calc R U P B 1
C21 C 0.1165(7) 0.6084(6) 0.4461(10) 0.055(3) Uani 0.532(15) 1 d D U P B 1
H21A H 0.082270 0.575878 0.488597 0.066 Uiso 0.532(15) 1 calc R U P B 1
H21B H 0.132779 0.647537 0.505958 0.066 Uiso 0.532(15) 1 calc R U P B 1
C19' C 0.0796(13) 0.5803(15) 0.2483(18) 0.055(4) Uani 0.468(15) 1 d D U P B 2
H19C H 0.091177 0.617053 0.185669 0.066 Uiso 0.468(15) 1 calc R U P B 2
H19D H 0.034538 0.552030 0.210266 0.066 Uiso 0.468(15) 1 calc R U P B 2
C20' C 0.0624(5) 0.6139(6) 0.3760(14) 0.059(3) Uani 0.468(15) 1 d D U P B 2
H20C H 0.033870 0.580707 0.427264 0.071 Uiso 0.468(15) 1 calc R U P B 2
H20D H 0.031316 0.657655 0.360572 0.071 Uiso 0.468(15) 1 calc R U P B 2
C21' C 0.1444(6) 0.6300(5) 0.4444(11) 0.045(2) Uani 0.468(15) 1 d D U P B 2
H21C H 0.165218 0.674953 0.413604 0.053 Uiso 0.468(15) 1 calc R U P B 2
H21D H 0.144366 0.631993 0.539277 0.053 Uiso 0.468(15) 1 calc R U P B 2
C22 C 0.10604(15) 0.40152(14) 0.2240(3) 0.0340(6) Uani 1 1 d . . . . .
C23 C 0.03049(17) 0.37117(16) 0.2234(3) 0.0462(7) Uani 1 1 d . . . . .
H23 H 0.000446 0.382069 0.291768 0.055 Uiso 1 1 calc R U . . .
C24 C -0.00127(19) 0.32527(18) 0.1240(4) 0.0579(9) Uani 1 1 d . . . . .
H24 H -0.051815 0.305814 0.126494 0.070 Uiso 1 1 calc R U . . .
C25 C 0.04171(19) 0.30870(18) 0.0226(4) 0.0571(9) Uani 1 1 d . . . . .
H25 H 0.020162 0.278658 -0.045028 0.069 Uiso 1 1 calc R U . . .
C26 C 0.11749(18) 0.33669(17) 0.0207(3) 0.0498(8) Uani 1 1 d . . . . .
H26 H 0.146840 0.325170 -0.048271 0.060 Uiso 1 1 calc R U . . .
C27 C 0.15012(15) 0.38195(14) 0.1212(3) 0.0365(6) Uani 1 1 d . . . . .
C28 C 0.27416(16) 0.38338(16) 0.0287(3) 0.0405(6) Uani 1 1 d . . . . .
H28A H 0.254028 0.402801 -0.056771 0.049 Uiso 1 1 calc R U . . .
H28B H 0.272063 0.331190 0.023589 0.049 Uiso 1 1 calc R U . . .
C29 C 0.35739(16) 0.40756(15) 0.0654(2) 0.0360(6) Uani 1 1 d . . . . .
C30 C 0.39041(16) 0.44681(15) 0.1693(3) 0.0390(6) Uani 1 1 d . . . . .
H30 H 0.364649 0.467277 0.236167 0.047 Uiso 1 1 calc R U . . .
C31 C 0.53361(17) 0.48102(17) 0.2408(3) 0.0466(7) Uani 1 1 d . . . . .
H31A H 0.512557 0.513606 0.302622 0.056 Uiso 1 1 calc R U . . .
H31B H 0.567493 0.508590 0.188545 0.056 Uiso 1 1 calc R U . . .
C32 C 0.41742(17) 0.57766(16) 0.6839(3) 0.0438(7) Uani 1 1 d . . . . .
H32A H 0.413373 0.618954 0.741017 0.053 Uiso 1 1 calc R U . . .
H32B H 0.444323 0.593070 0.609517 0.053 Uiso 1 1 calc R U . . .
C33 C 0.3207(2) 0.6779(2) 0.2651(4) 0.0676(10) Uani 1 1 d . . . . .
H33 H 0.292323 0.638149 0.302702 0.081 Uiso 1 1 calc R U . . .
N1 N 0.18894(14) 0.56840(12) 0.4044(2) 0.0376(5) Uani 1 1 d D . . . .
N2 N 0.33804(13) 0.55240(13) 0.6367(2) 0.0364(5) Uani 1 1 d . . . . .
N3 N 0.46838(14) 0.44971(13) 0.1549(2) 0.0409(6) Uani 1 1 d . . . . .
N4 N 0.48420(16) 0.41368(18) 0.0473(3) 0.0593(8) Uani 1 1 d . . . . .
N5 N 0.41611(16) 0.38825(17) -0.0085(3) 0.0564(7) Uani 1 1 d . . . . .
O1 O 0.11841(12) 0.36257(12) 0.5366(2) 0.0558(6) Uani 1 1 d . . . . .
O2 O 0.35945(12) 0.52489(11) 0.42590(19) 0.0462(5) Uani 1 1 d . . . . .
O3 O 0.22703(11) 0.40841(11) 0.12665(19) 0.0428(5) Uani 1 1 d . . . . .
Cl1 Cl 0.44824(6) 0.21901(5) 0.84546(9) 0.0685(3) Uani 1 1 d . . . . .
Cl2 Cl 0.38596(7) 0.64183(6) 0.15967(10) 0.0792(3) Uani 1 1 d . . . . .
Cl3 Cl 0.25126(9) 0.73389(11) 0.17725(18) 0.1356(7) Uani 1 1 d . . . . .
Cl4 Cl 0.37546(10) 0.72475(8) 0.39375(13) 0.1074(5) Uani 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 C6 1.376(5) . ?
C1 C2 1.380(4) . ?
C1 Cl1 1.730(3) . ?
C2 C3 1.388(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.386(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.396(4) . ?
C4 C7 1.490(4) . ?
C5 C6 1.380(4) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 O1 1.219(3) . ?
C7 C8 1.522(4) . ?
C8 C18 1.535(3) . ?
C8 C9 1.575(3) . ?
C8 H8 0.9800 . ?
C9 N1 1.494(3) . ?
C9 C12 1.516(3) . ?
C9 C10 1.553(4) . ?
C10 O2 1.214(3) . ?
C10 N2 1.352(3) . ?
C11 C16 1.382(4) . ?
C11 C12 1.391(4) . ?
C11 N2 1.409(3) . ?
C12 C13 1.381(4) . ?
C13 C14 1.390(4) . ?
C13 H13 0.9300 . ?
C14 C15 1.376(5) . ?
C14 H14 0.9300 . ?
C15 C16 1.382(5) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C17 N1 1.480(3) . ?
C17 C19 1.527(10) . ?
C17 C18 1.530(4) . ?
C17 C19' 1.540(11) . ?
C17 H17 0.9800 . ?
C18 C22 1.517(4) . ?
C18 H18 0.9800 . ?
C19 C20 1.505(15) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 C21 1.511(11) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 N1 1.531(9) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C19' C20' 1.502(15) . ?
C19' H19C 0.9700 . ?
C19' H19D 0.9700 . ?
C20' C21' 1.512(12) . ?
C20' H20C 0.9700 . ?
C20' H20D 0.9700 . ?
C21' N1 1.452(9) . ?
C21' H21C 0.9700 . ?
C21' H21D 0.9700 . ?
C22 C23 1.394(4) . ?
C22 C27 1.400(4) . ?
C23 C24 1.386(4) . ?
C23 H23 0.9300 . ?
C24 C25 1.364(5) . ?
C24 H24 0.9300 . ?
C25 C26 1.384(5) . ?
C25 H25 0.9300 . ?
C26 C27 1.392(4) . ?
C26 H26 0.9300 . ?
C27 O3 1.384(3) . ?
C28 O3 1.424(3) . ?
C28 C29 1.484(4) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 C30 1.356(4) . ?
C29 N5 1.359(4) . ?
C30 N3 1.343(4) . ?
C30 H30 0.9300 . ?
C31 N3 1.451(3) . ?
C31 C32 1.524(4) 3_666 ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 N2 1.452(3) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 Cl3 1.740(4) . ?
C33 Cl4 1.752(4) . ?
C33 Cl2 1.757(4) . ?
C33 H33 0.9800 . ?
N3 N4 1.339(3) . ?
N4 N5 1.314(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C6 C1 C2 121.5(3) . . ?
C6 C1 Cl1 120.0(2) . . ?
C2 C1 Cl1 118.6(3) . . ?
C1 C2 C3 118.5(3) . . ?
C1 C2 H2 120.8 . . ?
C3 C2 H2 120.8 . . ?
C4 C3 C2 121.3(3) . . ?
C4 C3 H3 119.4 . . ?
C2 C3 H3 119.4 . . ?
C3 C4 C5 118.8(3) . . ?
C3 C4 C7 123.1(2) . . ?
C5 C4 C7 118.0(3) . . ?
C6 C5 C4 120.3(3) . . ?
C6 C5 H5 119.8 . . ?
C4 C5 H5 119.8 . . ?
C1 C6 C5 119.7(3) . . ?
C1 C6 H6 120.2 . . ?
C5 C6 H6 120.2 . . ?
O1 C7 C4 120.2(2) . . ?
O1 C7 C8 119.9(2) . . ?
C4 C7 C8 119.9(2) . . ?
C7 C8 C18 112.5(2) . . ?
C7 C8 C9 113.1(2) . . ?
C18 C8 C9 103.15(19) . . ?
C7 C8 H8 109.3 . . ?
C18 C8 H8 109.3 . . ?
C9 C8 H8 109.3 . . ?
N1 C9 C12 115.7(2) . . ?
N1 C9 C10 104.7(2) . . ?
C12 C9 C10 101.54(19) . . ?
N1 C9 C8 105.04(18) . . ?
C12 C9 C8 117.2(2) . . ?
C10 C9 C8 112.1(2) . . ?
O2 C10 N2 125.2(2) . . ?
O2 C10 C9 126.4(2) . . ?
N2 C10 C9 108.3(2) . . ?
C16 C11 C12 122.5(3) . . ?
C16 C11 N2 127.3(3) . . ?
C12 C11 N2 110.2(2) . . ?
C13 C12 C11 119.0(2) . . ?
C13 C12 C9 132.7(2) . . ?
C11 C12 C9 108.3(2) . . ?
C12 C13 C14 119.2(3) . . ?
C12 C13 H13 120.4 . . ?
C14 C13 H13 120.4 . . ?
C15 C14 C13 120.5(3) . . ?
C15 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
C14 C15 C16 121.6(3) . . ?
C14 C15 H15 119.2 . . ?
C16 C15 H15 119.2 . . ?
C11 C16 C15 117.1(3) . . ?
C11 C16 H16 121.4 . . ?
C15 C16 H16 121.4 . . ?
N1 C17 C19 108.9(7) . . ?
N1 C17 C18 104.4(2) . . ?
C19 C17 C18 116.4(11) . . ?
N1 C17 C19' 99.9(8) . . ?
C18 C17 C19' 113.9(13) . . ?
N1 C17 H17 109.0 . . ?
C19 C17 H17 109.0 . . ?
C18 C17 H17 109.0 . . ?
C22 C18 C17 116.6(2) . . ?
C22 C18 C8 118.6(2) . . ?
C17 C18 C8 102.2(2) . . ?
C22 C18 H18 106.2 . . ?
C17 C18 H18 106.2 . . ?
C8 C18 H18 106.2 . . ?
C20 C19 C17 104.8(9) . . ?
C20 C19 H19A 110.8 . . ?
C17 C19 H19A 110.8 . . ?
C20 C19 H19B 110.8 . . ?
C17 C19 H19B 110.8 . . ?
H19A C19 H19B 108.9 . . ?
C19 C20 C21 104.1(8) . . ?
C19 C20 H20A 110.9 . . ?
C21 C20 H20A 110.9 . . ?
C19 C20 H20B 110.9 . . ?
C21 C20 H20B 110.9 . . ?
H20A C20 H20B 109.0 . . ?
C20 C21 N1 103.9(7) . . ?
C20 C21 H21A 111.0 . . ?
N1 C21 H21A 111.0 . . ?
C20 C21 H21B 111.0 . . ?
N1 C21 H21B 111.0 . . ?
H21A C21 H21B 109.0 . . ?
C20' C19' C17 105.5(9) . . ?
C20' C19' H19C 110.6 . . ?
C17 C19' H19C 110.6 . . ?
C20' C19' H19D 110.6 . . ?
C17 C19' H19D 110.6 . . ?
H19C C19' H19D 108.8 . . ?
C19' C20' C21' 103.1(12) . . ?
C19' C20' H20C 111.1 . . ?
C21' C20' H20C 111.1 . . ?
C19' C20' H20D 111.1 . . ?
C21' C20' H20D 111.1 . . ?
H20C C20' H20D 109.1 . . ?
N1 C21' C20' 101.0(7) . . ?
N1 C21' H21C 111.6 . . ?
C20' C21' H21C 111.6 . . ?
N1 C21' H21D 111.6 . . ?
C20' C21' H21D 111.6 . . ?
H21C C21' H21D 109.4 . . ?
C23 C22 C27 117.0(3) . . ?
C23 C22 C18 118.0(2) . . ?
C27 C22 C18 124.9(2) . . ?
C24 C23 C22 122.1(3) . . ?
C24 C23 H23 118.9 . . ?
C22 C23 H23 118.9 . . ?
C25 C24 C23 119.9(3) . . ?
C25 C24 H24 120.1 . . ?
C23 C24 H24 120.1 . . ?
C24 C25 C26 119.8(3) . . ?
C24 C25 H25 120.1 . . ?
C26 C25 H25 120.1 . . ?
C25 C26 C27 120.5(3) . . ?
C25 C26 H26 119.7 . . ?
C27 C26 H26 119.7 . . ?
O3 C27 C26 122.5(3) . . ?
O3 C27 C22 116.9(2) . . ?
C26 C27 C22 120.6(3) . . ?
O3 C28 C29 108.2(2) . . ?
O3 C28 H28A 110.1 . . ?
C29 C28 H28A 110.1 . . ?
O3 C28 H28B 110.1 . . ?
C29 C28 H28B 110.1 . . ?
H28A C28 H28B 108.4 . . ?
C30 C29 N5 108.3(2) . . ?
C30 C29 C28 131.0(2) . . ?
N5 C29 C28 120.6(2) . . ?
N3 C30 C29 105.1(2) . . ?
N3 C30 H30 127.5 . . ?
C29 C30 H30 127.5 . . ?
N3 C31 C32 110.7(2) . 3_666 ?
N3 C31 H31A 109.5 . . ?
C32 C31 H31A 109.5 3_666 . ?
N3 C31 H31B 109.5 . . ?
C32 C31 H31B 109.5 3_666 . ?
H31A C31 H31B 108.1 . . ?
N2 C32 C31 111.5(2) . 3_666 ?
N2 C32 H32A 109.3 . . ?
C31 C32 H32A 109.3 3_666 . ?
N2 C32 H32B 109.3 . . ?
C31 C32 H32B 109.3 3_666 . ?
H32A C32 H32B 108.0 . . ?
Cl3 C33 Cl4 111.1(2) . . ?
Cl3 C33 Cl2 110.1(2) . . ?
Cl4 C33 Cl2 109.4(2) . . ?
Cl3 C33 H33 108.7 . . ?
Cl4 C33 H33 108.7 . . ?
Cl2 C33 H33 108.7 . . ?
C21' N1 C17 114.7(5) . . ?
C21' N1 C9 123.2(5) . . ?
C17 N1 C9 108.86(19) . . ?
C17 N1 C21 100.7(5) . . ?
C9 N1 C21 115.9(4) . . ?
C10 N2 C11 111.1(2) . . ?
C10 N2 C32 124.3(2) . . ?
C11 N2 C32 124.5(2) . . ?
N4 N3 C30 110.9(2) . . ?
N4 N3 C31 119.2(2) . . ?
C30 N3 C31 129.7(2) . . ?
N5 N4 N3 106.9(2) . . ?
N4 N5 C29 108.8(2) . . ?
C27 O3 C28 116.8(2) . . ?

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
C6 C1 C2 C3 -0.9(5) . . . . ?
Cl1 C1 C2 C3 178.4(2) . . . . ?
C1 C2 C3 C4 0.4(4) . . . . ?
C2 C3 C4 C5 0.4(4) . . . . ?
C2 C3 C4 C7 -177.7(3) . . . . ?
C3 C4 C5 C6 -0.7(4) . . . . ?
C7 C4 C5 C6 177.5(3) . . . . ?
C2 C1 C6 C5 0.6(5) . . . . ?
Cl1 C1 C6 C5 -178.8(2) . . . . ?
C4 C5 C6 C1 0.3(4) . . . . ?
C3 C4 C7 O1 175.2(3) . . . . ?
C5 C4 C7 O1 -2.9(4) . . . . ?
C3 C4 C7 C8 -5.5(4) . . . . ?
C5 C4 C7 C8 176.4(2) . . . . ?
O1 C7 C8 C18 -15.5(4) . . . . ?
C4 C7 C8 C18 165.1(2) . . . . ?
O1 C7 C8 C9 100.8(3) . . . . ?
C4 C7 C8 C9 -78.5(3) . . . . ?
C7 C8 C9 N1 -143.6(2) . . . . ?
C18 C8 C9 N1 -21.8(2) . . . . ?
C7 C8 C9 C12 -13.6(3) . . . . ?
C18 C8 C9 C12 108.2(2) . . . . ?
C7 C8 C9 C10 103.2(2) . . . . ?
C18 C8 C9 C10 -135.0(2) . . . . ?
N1 C9 C10 O2 -64.3(3) . . . . ?
C12 C9 C10 O2 175.0(3) . . . . ?
C8 C9 C10 O2 49.1(3) . . . . ?
N1 C9 C10 N2 113.0(2) . . . . ?
C12 C9 C10 N2 -7.7(3) . . . . ?
C8 C9 C10 N2 -133.6(2) . . . . ?
C16 C11 C12 C13 -2.1(4) . . . . ?
N2 C11 C12 C13 177.5(2) . . . . ?
C16 C11 C12 C9 177.3(3) . . . . ?
N2 C11 C12 C9 -3.2(3) . . . . ?
N1 C9 C12 C13 72.9(4) . . . . ?
C10 C9 C12 C13 -174.3(3) . . . . ?
C8 C9 C12 C13 -51.9(4) . . . . ?
N1 C9 C12 C11 -106.3(3) . . . . ?
C10 C9 C12 C11 6.4(3) . . . . ?
C8 C9 C12 C11 128.9(2) . . . . ?
C11 C12 C13 C14 1.1(4) . . . . ?
C9 C12 C13 C14 -178.1(3) . . . . ?
C12 C13 C14 C15 1.0(5) . . . . ?
C13 C14 C15 C16 -2.2(5) . . . . ?
C12 C11 C16 C15 0.9(5) . . . . ?
N2 C11 C16 C15 -178.5(3) . . . . ?
C14 C15 C16 C11 1.2(5) . . . . ?
N1 C17 C18 C22 -170.6(2) . . . . ?
C19 C17 C18 C22 69.4(7) . . . . ?
C19' C17 C18 C22 81.4(8) . . . . ?
N1 C17 C18 C8 -39.7(2) . . . . ?
C19 C17 C18 C8 -159.7(7) . . . . ?
C19' C17 C18 C8 -147.7(7) . . . . ?
C7 C8 C18 C22 -70.8(3) . . . . ?
C9 C8 C18 C22 167.0(2) . . . . ?
C7 C8 C18 C17 159.5(2) . . . . ?
C9 C8 C18 C17 37.3(2) . . . . ?
N1 C17 C19 C20 -6.4(19) . . . . ?
C18 C17 C19 C20 111.2(15) . . . . ?
C17 C19 C20 C21 -20(2) . . . . ?
C19 C20 C21 N1 38.4(16) . . . . ?
N1 C17 C19' C20' -25(2) . . . . ?
C18 C17 C19' C20' 85.4(18) . . . . ?
C17 C19' C20' C21' 40(2) . . . . ?
C19' C20' C21' N1 -36.3(16) . . . . ?
C17 C18 C22 C23 -120.1(3) . . . . ?
C8 C18 C22 C23 117.2(3) . . . . ?
C17 C18 C22 C27 56.1(3) . . . . ?
C8 C18 C22 C27 -66.7(3) . . . . ?
C27 C22 C23 C24 -1.8(4) . . . . ?
C18 C22 C23 C24 174.6(3) . . . . ?
C22 C23 C24 C25 -0.1(5) . . . . ?
C23 C24 C25 C26 1.2(5) . . . . ?
C24 C25 C26 C27 -0.3(5) . . . . ?
C25 C26 C27 O3 176.8(3) . . . . ?
C25 C26 C27 C22 -1.8(5) . . . . ?
C23 C22 C27 O3 -175.9(2) . . . . ?
C18 C22 C27 O3 7.9(4) . . . . ?
C23 C22 C27 C26 2.8(4) . . . . ?
C18 C22 C27 C26 -173.4(3) . . . . ?
O3 C28 C29 C30 -0.4(4) . . . . ?
O3 C28 C29 N5 177.0(3) . . . . ?
N5 C29 C30 N3 -0.2(3) . . . . ?
C28 C29 C30 N3 177.5(3) . . . . ?
C20' C21' N1 C17 21.6(12) . . . . ?
C20' C21' N1 C9 -115.0(9) . . . . ?
C18 C17 N1 C21' -116.1(6) . . . . ?
C19' C17 N1 C21' 2.0(14) . . . . ?
C19 C17 N1 C9 151.5(11) . . . . ?
C18 C17 N1 C9 26.5(3) . . . . ?
C19' C17 N1 C9 144.6(13) . . . . ?
C19 C17 N1 C21 29.2(13) . . . . ?
C18 C17 N1 C21 -95.7(5) . . . . ?
C12 C9 N1 C21' 5.1(6) . . . . ?
C10 C9 N1 C21' -105.8(6) . . . . ?
C8 C9 N1 C21' 136.0(6) . . . . ?
C12 C9 N1 C17 -133.6(2) . . . . ?
C10 C9 N1 C17 115.5(2) . . . . ?
C8 C9 N1 C17 -2.7(3) . . . . ?
C12 C9 N1 C21 -21.1(6) . . . . ?
C10 C9 N1 C21 -132.0(6) . . . . ?
C8 C9 N1 C21 109.8(6) . . . . ?
C20 C21 N1 C17 -41.4(10) . . . . ?
C20 C21 N1 C9 -158.6(8) . . . . ?
O2 C10 N2 C11 -176.3(3) . . . . ?
C9 C10 N2 C11 6.4(3) . . . . ?
O2 C10 N2 C32 1.9(4) . . . . ?
C9 C10 N2 C32 -175.4(2) . . . . ?
C16 C11 N2 C10 177.3(3) . . . . ?
C12 C11 N2 C10 -2.1(3) . . . . ?
C16 C11 N2 C32 -0.8(5) . . . . ?
C12 C11 N2 C32 179.7(2) . . . . ?
C31 C32 N2 C10 -98.9(3) 3_666 . . . ?
C31 C32 N2 C11 79.1(3) 3_666 . . . ?
C29 C30 N3 N4 -0.3(3) . . . . ?
C29 C30 N3 C31 -176.1(3) . . . . ?
C32 C31 N3 N4 -71.4(4) 3_666 . . . ?
C32 C31 N3 C30 104.1(3) 3_666 . . . ?
C30 N3 N4 N5 0.7(4) . . . . ?
C31 N3 N4 N5 177.0(3) . . . . ?
N3 N4 N5 C29 -0.8(4) . . . . ?
C30 C29 N5 N4 0.6(4) . . . . ?
C28 C29 N5 N4 -177.4(3) . . . . ?
C26 C27 O3 C28 -4.1(4) . . . . ?
C22 C27 O3 C28 174.6(2) . . . . ?
C29 C28 O3 C27 -170.2(2) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C8 H8 O3 0.98 2.61 3.206(3) 119.7 . yes
C17 H17^a O3 0.98 2.51 3.133(3) 121.7 . yes
C30 H30 O2 0.93 2.22 3.088(3) 154.5 . yes
C31 H31B N5 0.97 2.69 3.560(5) 149.6 3_665 yes
C32 H32B Cl1 0.97 2.96 3.503(3) 116.3 2_656 yes
C33 H33 N1 0.98 2.49 3.435(4) 161.7 . yes
C33 H33 O2 0.98 2.64 3.308(4) 125.6 . yes

_refine_diff_density_max         0.668
_refine_diff_density_min         -0.698
_refine_diff_density_rms         0.064


# start Validation Reply Form
_vrf_PLAT910_P6                  
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         11 Note  
RESPONSE: These reflections are cut by the beam-stop in Bruker D8
VENTURE diffractometer
;
# end Validation Reply Form

