# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2022

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

data_AM63
_database_code_depnum_ccdc_archive 'CCDC 1967521'
loop_
_audit_author_name
_audit_author_address
ATHIRA
;CSIR CLRI
India
;
_audit_update_record             
;
2019-11-22 deposited with the CCDC.	2022-01-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        
2-((9H-fluoren-9-ylidene)methyl)-6-iodo-1,2-diphenyl-2,3-dihydroquinazolin-4(1H)-one
_chemical_name_common            AM3-63
_chemical_melting_point          ?
_chemical_formula_moiety         'C34 H23 I N2 O, C H2 Cl2'

_chemical_formula_sum            'C35 H25 Cl2 I N2 O'
_chemical_formula_weight         687.37

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'
I I -0.4742 1.8119 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.086(4)
_cell_length_b                   11.540(4)
_cell_length_c                   12.936(4)
_cell_angle_alpha                113.666(12)
_cell_angle_beta                 91.973(14)
_cell_angle_gamma                94.252(13)
_cell_volume                     1507.8(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)

_cell_measurement_reflns_used    9186
_cell_measurement_theta_min      3.07
_cell_measurement_theta_max      26.46
_exptl_crystal_description       BLOCK
_exptl_crystal_colour            yellow

_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.514
_exptl_crystal_F_000             688
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    1.270
_shelx_estimated_absorpt_T_min   0.785
_shelx_estimated_absorpt_T_max   0.832
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6303
_exptl_absorpt_correction_T_max  0.7454
_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            48643
_diffrn_reflns_av_unetI/netI     0.0259
_diffrn_reflns_av_R_equivalents  0.0493
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.070
_diffrn_reflns_theta_max         26.499
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             6188
_reflns_number_gt                4724
_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)+(0.0398P)²+5.7357P] 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     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.0203(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         6188
_refine_ls_number_parameters     375
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0836
_refine_ls_R_factor_gt           0.0604
_refine_ls_wR_factor_ref         0.1482
_refine_ls_wR_factor_gt          0.1315
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_restrained_S_all      1.063
_refine_ls_shift/su_max          0.001
_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 0.3950(5) 1.0691(5) 0.7679(5) 0.0566(13) Uani 1 1 d . . . . .
H1 H 0.353632 1.030178 0.808622 0.068 Uiso 1 1 calc R U . . .
C2 C 0.3606(6) 1.1822(6) 0.7663(6) 0.0710(17) Uani 1 1 d . . . . .
H2 H 0.296583 1.220058 0.807645 0.085 Uiso 1 1 calc R U . . .
C3 C 0.4210(7) 1.2388(6) 0.7037(6) 0.0761(19) Uani 1 1 d . . . . .
H3 H 0.395767 1.313372 0.702530 0.091 Uiso 1 1 calc R U . . .
C4 C 0.5171(6) 1.1866(5) 0.6436(5) 0.0667(16) Uani 1 1 d . . . . .
H4 H 0.557073 1.225080 0.601805 0.080 Uiso 1 1 calc R U . . .
C5 C 0.5539(5) 1.0748(5) 0.6462(4) 0.0505(12) Uani 1 1 d . . . . .
C6 C 0.4923(5) 1.0159(4) 0.7073(4) 0.0465(11) Uani 1 1 d . . . . .
C7 C 0.5509(4) 0.8996(4) 0.6955(4) 0.0424(10) Uani 1 1 d . . . . .
C8 C 0.6532(4) 0.8946(5) 0.6227(4) 0.0475(11) Uani 1 1 d . . . . .
C9 C 0.6529(5) 1.0005(5) 0.5941(4) 0.0521(12) Uani 1 1 d . . . . .
C10 C 0.7396(6) 1.0204(6) 0.5257(5) 0.0694(17) Uani 1 1 d . . . . .
H10 H 0.739600 1.090270 0.507013 0.083 Uiso 1 1 calc R U . . .
C11 C 0.8254(6) 0.9348(8) 0.4860(6) 0.0766(19) Uani 1 1 d . . . . .
H11 H 0.883593 0.947544 0.440604 0.092 Uiso 1 1 calc R U . . .
C12 C 0.8256(6) 0.8309(7) 0.5130(5) 0.0750(18) Uani 1 1 d . . . . .
H12 H 0.883678 0.773927 0.484895 0.090 Uiso 1 1 calc R U . . .
C13 C 0.7401(5) 0.8096(6) 0.5817(5) 0.0604(14) Uani 1 1 d . . . . .
H13 H 0.741302 0.739431 0.599891 0.072 Uiso 1 1 calc R U . . .
C14 C 0.5120(4) 0.8274(4) 0.7495(4) 0.0407(10) Uani 1 1 d . . . . .
H14 H 0.442854 0.852029 0.788360 0.049 Uiso 1 1 calc R U . . .
C15 C 0.5622(4) 0.7122(4) 0.7575(4) 0.0377(9) Uani 1 1 d . . . . .
C16 C 0.4760(4) 0.6579(4) 0.8216(4) 0.0404(10) Uani 1 1 d . . . . .
C17 C 0.3655(5) 0.5933(5) 0.7692(5) 0.0549(13) Uani 1 1 d . . . . .
H17 H 0.345967 0.579977 0.694507 0.066 Uiso 1 1 calc R U . . .
C18 C 0.2833(6) 0.5481(6) 0.8262(7) 0.0746(18) Uani 1 1 d . . . . .
H18 H 0.209546 0.505139 0.789408 0.090 Uiso 1 1 calc R U . . .
C19 C 0.3101(7) 0.5662(6) 0.9358(7) 0.0751(18) Uani 1 1 d . . . . .
H19 H 0.255124 0.535328 0.973539 0.090 Uiso 1 1 calc R U . . .
C20 C 0.4187(7) 0.6304(7) 0.9896(6) 0.0749(18) Uani 1 1 d . . . . .
H20 H 0.437146 0.643723 1.064421 0.090 Uiso 1 1 calc R U . . .
C21 C 0.5020(5) 0.6759(5) 0.9327(4) 0.0558(13) Uani 1 1 d . . . . .
H21 H 0.575573 0.718838 0.970005 0.067 Uiso 1 1 calc R U . . .
C22 C 0.7194(4) 0.5236(4) 0.7151(3) 0.0358(9) Uani 1 1 d . . . . .
C23 C 0.7492(4) 0.6426(4) 0.8057(4) 0.0353(9) Uani 1 1 d . . . . .
C24 C 0.8409(4) 0.6545(4) 0.8868(4) 0.0425(10) Uani 1 1 d . . . . .
H24 H 0.861015 0.732438 0.947420 0.051 Uiso 1 1 calc R U . . .
C25 C 0.9018(4) 0.5517(4) 0.8778(4) 0.0436(10) Uani 1 1 d . . . . .
H25 H 0.963509 0.560610 0.931691 0.052 Uiso 1 1 calc R U . . .
C26 C 0.8713(4) 0.4344(4) 0.7881(4) 0.0404(10) Uani 1 1 d . . . . .
C27 C 0.7813(4) 0.4201(4) 0.7072(4) 0.0386(10) Uani 1 1 d . . . . .
H27 H 0.761678 0.341516 0.647379 0.046 Uiso 1 1 calc R U . . .
C28 C 0.7399(4) 0.8733(4) 0.8736(4) 0.0389(10) Uani 1 1 d . . . . .
C29 C 0.6798(5) 0.9636(5) 0.9556(4) 0.0486(11) Uani 1 1 d . . . . .
H29 H 0.603545 0.941853 0.974087 0.058 Uiso 1 1 calc R U . . .
C30 C 0.7346(6) 1.0867(5) 1.0098(5) 0.0605(14) Uani 1 1 d . . . . .
H30 H 0.693027 1.148132 1.062713 0.073 Uiso 1 1 calc R U . . .
C31 C 0.8489(6) 1.1199(5) 0.9870(5) 0.0654(15) Uani 1 1 d . . . . .
H31 H 0.885015 1.202526 1.025092 0.078 Uiso 1 1 calc R U . . .
C32 C 0.9092(5) 1.0296(5) 0.9074(5) 0.0590(14) Uani 1 1 d . . . . .
H32 H 0.987122 1.050902 0.892095 0.071 Uiso 1 1 calc R U . . .
C33 C 0.8549(5) 0.9073(4) 0.8497(4) 0.0461(11) Uani 1 1 d . . . . .
H33 H 0.895701 0.847385 0.794461 0.055 Uiso 1 1 calc R U . . .
C34 C 0.6315(4) 0.5116(4) 0.6221(4) 0.0402(10) Uani 1 1 d . . . . .
C35 C 0.8839(10) 0.3245(12) 0.4131(10) 0.139(4) Uani 1 1 d . . . . .
H35A H 0.807596 0.361875 0.429818 0.166 Uiso 1 1 calc R U . . .
H35B H 0.926186 0.336989 0.484292 0.166 Uiso 1 1 calc R U . . .
N1 N 0.6864(3) 0.7449(3) 0.8129(3) 0.0385(8) Uani 1 1 d . . . . .
N2 N 0.5702(4) 0.6135(4) 0.6422(3) 0.0416(9) Uani 1 1 d . . . . .
O1 O 0.6213(3) 0.4179(3) 0.5305(3) 0.0504(8) Uani 1 1 d . . . . .
I1 I 0.96654(4) 0.27902(4) 0.77440(4) 0.0748(2) Uani 1 1 d . . . . .
Cl1 Cl 0.8556(4) 0.1644(4) 0.3312(4) 0.1946(18) Uani 1 1 d . . . . .
Cl2 Cl 0.9678(4) 0.3980(4) 0.3480(3) 0.1729(14) Uani 1 1 d . . . . .
H2A H 0.516(5) 0.606(5) 0.590(5) 0.060(16) 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 C6 1.388(7) . ?
C1 C2 1.394(8) . ?
C1 H1 0.9300 . ?
C2 C3 1.389(10) . ?
C2 H2 0.9300 . ?
C3 C4 1.371(10) . ?
C3 H3 0.9300 . ?
C4 C5 1.394(7) . ?
C4 H4 0.9300 . ?
C5 C6 1.398(7) . ?
C5 C9 1.457(8) . ?
C6 C7 1.489(6) . ?
C7 C14 1.342(7) . ?
C7 C8 1.489(7) . ?
C8 C13 1.389(7) . ?
C8 C9 1.412(7) . ?
C9 C10 1.396(8) . ?
C10 C11 1.381(10) . ?
C10 H10 0.9300 . ?
C11 C12 1.377(10) . ?
C11 H11 0.9300 . ?
C12 C13 1.396(8) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 C15 1.519(6) . ?
C14 H14 0.9300 . ?
C15 N1 1.479(6) . ?
C15 N2 1.480(6) . ?
C15 C16 1.541(6) . ?
C16 C21 1.384(7) . ?
C16 C17 1.385(7) . ?
C17 C18 1.389(8) . ?
C17 H17 0.9300 . ?
C18 C19 1.366(10) . ?
C18 H18 0.9300 . ?
C19 C20 1.371(10) . ?
C19 H19 0.9300 . ?
C20 C21 1.398(8) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C22 C27 1.392(6) . ?
C22 C23 1.408(6) . ?
C22 C34 1.476(6) . ?
C23 N1 1.387(5) . ?
C23 C24 1.395(6) . ?
C24 C25 1.374(6) . ?
C24 H24 0.9300 . ?
C25 C26 1.392(6) . ?
C25 H25 0.9300 . ?
C26 C27 1.372(6) . ?
C26 I1 2.098(4) . ?
C27 H27 0.9300 . ?
C28 C29 1.385(6) . ?
C28 C33 1.388(7) . ?
C28 N1 1.439(5) . ?
C29 C30 1.387(7) . ?
C29 H29 0.9300 . ?
C30 C31 1.372(8) . ?
C30 H30 0.9300 . ?
C31 C32 1.372(8) . ?
C31 H31 0.9300 . ?
C32 C33 1.381(7) . ?
C32 H32 0.9300 . ?
C33 H33 0.9300 . ?
C34 O1 1.237(5) . ?
C34 N2 1.341(6) . ?
C35 Cl2 1.675(10) . ?
C35 Cl1 1.719(13) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
N2 H2A 0.86(6) . ?

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 118.5(6) . . ?
C6 C1 H1 120.8 . . ?
C2 C1 H1 120.8 . . ?
C3 C2 C1 120.7(6) . . ?
C3 C2 H2 119.7 . . ?
C1 C2 H2 119.7 . . ?
C4 C3 C2 121.1(6) . . ?
C4 C3 H3 119.4 . . ?
C2 C3 H3 119.4 . . ?
C3 C4 C5 118.8(6) . . ?
C3 C4 H4 120.6 . . ?
C5 C4 H4 120.6 . . ?
C4 C5 C6 120.5(6) . . ?
C4 C5 C9 131.0(5) . . ?
C6 C5 C9 108.4(4) . . ?
C1 C6 C5 120.4(5) . . ?
C1 C6 C7 130.6(5) . . ?
C5 C6 C7 109.0(4) . . ?
C14 C7 C8 133.3(4) . . ?
C14 C7 C6 121.2(4) . . ?
C8 C7 C6 105.4(4) . . ?
C13 C8 C9 119.6(5) . . ?
C13 C8 C7 132.7(5) . . ?
C9 C8 C7 107.7(4) . . ?
C10 C9 C8 120.4(6) . . ?
C10 C9 C5 130.1(5) . . ?
C8 C9 C5 109.4(5) . . ?
C11 C10 C9 119.1(6) . . ?
C11 C10 H10 120.5 . . ?
C9 C10 H10 120.5 . . ?
C12 C11 C10 120.8(6) . . ?
C12 C11 H11 119.6 . . ?
C10 C11 H11 119.6 . . ?
C11 C12 C13 121.0(6) . . ?
C11 C12 H12 119.5 . . ?
C13 C12 H12 119.5 . . ?
C8 C13 C12 119.1(6) . . ?
C8 C13 H13 120.4 . . ?
C12 C13 H13 120.4 . . ?
C7 C14 C15 130.6(4) . . ?
C7 C14 H14 114.7 . . ?
C15 C14 H14 114.7 . . ?
N1 C15 N2 107.0(3) . . ?
N1 C15 C14 111.1(4) . . ?
N2 C15 C14 109.3(3) . . ?
N1 C15 C16 111.3(4) . . ?
N2 C15 C16 108.7(4) . . ?
C14 C15 C16 109.3(4) . . ?
C21 C16 C17 117.8(5) . . ?
C21 C16 C15 122.5(4) . . ?
C17 C16 C15 119.6(4) . . ?
C16 C17 C18 121.1(6) . . ?
C16 C17 H17 119.4 . . ?
C18 C17 H17 119.4 . . ?
C19 C18 C17 120.5(6) . . ?
C19 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
C18 C19 C20 119.4(6) . . ?
C18 C19 H19 120.3 . . ?
C20 C19 H19 120.3 . . ?
C19 C20 C21 120.5(6) . . ?
C19 C20 H20 119.8 . . ?
C21 C20 H20 119.8 . . ?
C16 C21 C20 120.7(6) . . ?
C16 C21 H21 119.6 . . ?
C20 C21 H21 119.6 . . ?
C27 C22 C23 120.1(4) . . ?
C27 C22 C34 119.7(4) . . ?
C23 C22 C34 120.0(4) . . ?
N1 C23 C24 121.5(4) . . ?
N1 C23 C22 119.5(4) . . ?
C24 C23 C22 119.0(4) . . ?
C25 C24 C23 120.3(4) . . ?
C25 C24 H24 119.8 . . ?
C23 C24 H24 119.8 . . ?
C24 C25 C26 120.2(4) . . ?
C24 C25 H25 119.9 . . ?
C26 C25 H25 119.9 . . ?
C27 C26 C25 120.6(4) . . ?
C27 C26 I1 119.7(3) . . ?
C25 C26 I1 119.7(3) . . ?
C26 C27 C22 119.8(4) . . ?
C26 C27 H27 120.1 . . ?
C22 C27 H27 120.1 . . ?
C29 C28 C33 119.3(4) . . ?
C29 C28 N1 121.6(4) . . ?
C33 C28 N1 119.1(4) . . ?
C28 C29 C30 119.2(5) . . ?
C28 C29 H29 120.4 . . ?
C30 C29 H29 120.4 . . ?
C31 C30 C29 121.5(5) . . ?
C31 C30 H30 119.3 . . ?
C29 C30 H30 119.3 . . ?
C30 C31 C32 119.1(5) . . ?
C30 C31 H31 120.4 . . ?
C32 C31 H31 120.4 . . ?
C31 C32 C33 120.4(5) . . ?
C31 C32 H32 119.8 . . ?
C33 C32 H32 119.8 . . ?
C32 C33 C28 120.4(5) . . ?
C32 C33 H33 119.8 . . ?
C28 C33 H33 119.8 . . ?
O1 C34 N2 122.9(4) . . ?
O1 C34 C22 122.3(4) . . ?
N2 C34 C22 114.7(4) . . ?
Cl2 C35 Cl1 111.6(7) . . ?
Cl2 C35 H35A 109.3 . . ?
Cl1 C35 H35A 109.3 . . ?
Cl2 C35 H35B 109.3 . . ?
Cl1 C35 H35B 109.3 . . ?
H35A C35 H35B 108.0 . . ?
C23 N1 C28 120.9(4) . . ?
C23 N1 C15 115.6(3) . . ?
C28 N1 C15 123.5(3) . . ?
C34 N2 C15 122.5(4) . . ?
C34 N2 H2A 115(4) . . ?
C15 N2 H2A 119(4) . . ?

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 1.3(9) . . . . ?
C1 C2 C3 C4 -1.2(10) . . . . ?
C2 C3 C4 C5 0.0(9) . . . . ?
C3 C4 C5 C6 1.1(8) . . . . ?
C3 C4 C5 C9 -178.3(5) . . . . ?
C2 C1 C6 C5 -0.1(8) . . . . ?
C2 C1 C6 C7 178.3(5) . . . . ?
C4 C5 C6 C1 -1.1(7) . . . . ?
C9 C5 C6 C1 178.5(4) . . . . ?
C4 C5 C6 C7 -179.8(4) . . . . ?
C9 C5 C6 C7 -0.3(5) . . . . ?
C1 C6 C7 C14 -0.9(8) . . . . ?
C5 C6 C7 C14 177.6(4) . . . . ?
C1 C6 C7 C8 -178.2(5) . . . . ?
C5 C6 C7 C8 0.4(5) . . . . ?
C14 C7 C8 C13 3.4(9) . . . . ?
C6 C7 C8 C13 -179.8(5) . . . . ?
C14 C7 C8 C9 -177.1(5) . . . . ?
C6 C7 C8 C9 -0.3(5) . . . . ?
C13 C8 C9 C10 -0.4(8) . . . . ?
C7 C8 C9 C10 -180.0(5) . . . . ?
C13 C8 C9 C5 179.7(5) . . . . ?
C7 C8 C9 C5 0.1(5) . . . . ?
C4 C5 C9 C10 -0.3(9) . . . . ?
C6 C5 C9 C10 -179.8(5) . . . . ?
C4 C5 C9 C8 179.6(5) . . . . ?
C6 C5 C9 C8 0.1(5) . . . . ?
C8 C9 C10 C11 0.2(8) . . . . ?
C5 C9 C10 C11 -179.9(5) . . . . ?
C9 C10 C11 C12 0.2(10) . . . . ?
C10 C11 C12 C13 -0.6(10) . . . . ?
C9 C8 C13 C12 0.0(8) . . . . ?
C7 C8 C13 C12 179.5(5) . . . . ?
C11 C12 C13 C8 0.4(10) . . . . ?
C8 C7 C14 C15 1.5(9) . . . . ?
C6 C7 C14 C15 -174.9(4) . . . . ?
C7 C14 C15 N1 61.8(6) . . . . ?
C7 C14 C15 N2 -56.1(6) . . . . ?
C7 C14 C15 C16 -175.0(5) . . . . ?
N1 C15 C16 C21 18.9(6) . . . . ?
N2 C15 C16 C21 136.5(4) . . . . ?
C14 C15 C16 C21 -104.2(5) . . . . ?
N1 C15 C16 C17 -164.1(4) . . . . ?
N2 C15 C16 C17 -46.5(5) . . . . ?
C14 C15 C16 C17 72.8(5) . . . . ?
C21 C16 C17 C18 0.0(8) . . . . ?
C15 C16 C17 C18 -177.1(5) . . . . ?
C16 C17 C18 C19 -0.2(9) . . . . ?
C17 C18 C19 C20 0.4(10) . . . . ?
C18 C19 C20 C21 -0.6(10) . . . . ?
C17 C16 C21 C20 -0.1(8) . . . . ?
C15 C16 C21 C20 176.9(5) . . . . ?
C19 C20 C21 C16 0.4(9) . . . . ?
C27 C22 C23 N1 -179.6(4) . . . . ?
C34 C22 C23 N1 6.7(6) . . . . ?
C27 C22 C23 C24 -0.1(7) . . . . ?
C34 C22 C23 C24 -173.8(4) . . . . ?
N1 C23 C24 C25 180.0(4) . . . . ?
C22 C23 C24 C25 0.5(7) . . . . ?
C23 C24 C25 C26 -0.8(7) . . . . ?
C24 C25 C26 C27 0.7(7) . . . . ?
C24 C25 C26 I1 179.3(4) . . . . ?
C25 C26 C27 C22 -0.3(7) . . . . ?
I1 C26 C27 C22 -178.9(3) . . . . ?
C23 C22 C27 C26 0.0(7) . . . . ?
C34 C22 C27 C26 173.7(4) . . . . ?
C33 C28 C29 C30 1.7(7) . . . . ?
N1 C28 C29 C30 -178.6(5) . . . . ?
C28 C29 C30 C31 -2.5(9) . . . . ?
C29 C30 C31 C32 1.2(9) . . . . ?
C30 C31 C32 C33 0.9(9) . . . . ?
C31 C32 C33 C28 -1.7(8) . . . . ?
C29 C28 C33 C32 0.4(7) . . . . ?
N1 C28 C33 C32 -179.4(4) . . . . ?
C27 C22 C34 O1 -9.4(7) . . . . ?
C23 C22 C34 O1 164.3(5) . . . . ?
C27 C22 C34 N2 175.0(4) . . . . ?
C23 C22 C34 N2 -11.3(6) . . . . ?
C24 C23 N1 C28 24.7(6) . . . . ?
C22 C23 N1 C28 -155.8(4) . . . . ?
C24 C23 N1 C15 -153.7(4) . . . . ?
C22 C23 N1 C15 25.8(6) . . . . ?
C29 C28 N1 C23 -128.5(5) . . . . ?
C33 C28 N1 C23 51.2(6) . . . . ?
C29 C28 N1 C15 49.8(6) . . . . ?
C33 C28 N1 C15 -130.5(5) . . . . ?
N2 C15 N1 C23 -49.1(5) . . . . ?
C14 C15 N1 C23 -168.4(4) . . . . ?
C16 C15 N1 C23 69.6(5) . . . . ?
N2 C15 N1 C28 132.5(4) . . . . ?
C14 C15 N1 C28 13.3(6) . . . . ?
C16 C15 N1 C28 -108.8(4) . . . . ?
O1 C34 N2 C15 166.6(5) . . . . ?
C22 C34 N2 C15 -17.8(6) . . . . ?
N1 C15 N2 C34 47.0(6) . . . . ?
C14 C15 N2 C34 167.4(4) . . . . ?
C16 C15 N2 C34 -73.3(5) . . . . ?

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
C35 H35A O1 0.97 2.47 3.376(11) 156.0 . yes
N2 H2A O1 0.86(6) 2.06(6) 2.922(5) 176(5) 2_666 yes

_refine_diff_density_max         2.290
_refine_diff_density_min         -1.667
_refine_diff_density_rms         0.097

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 2113216'
loop_
_audit_author_name
_audit_author_address
'Athira M'
;CSIR CLRI
India
;
_audit_update_record             
;
2021-09-30 deposited with the CCDC.	2022-01-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            AM3-142
_chemical_melting_point          ?
_chemical_formula_moiety         'C43 H33 Br N2 O,) 0.5 (C H2 Cl2)'

_chemical_formula_sum            'C43.50 H34 Br Cl N2 O'
_chemical_formula_weight         716.09

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'
Br Br -0.6763 1.2805 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

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

_cell_length_a                   13.7423(4)
_cell_length_b                   18.5947(6)
_cell_length_c                   15.4410(5)
_cell_angle_alpha                90
_cell_angle_beta                 108.1530(10)
_cell_angle_gamma                90
_cell_volume                     3749.3(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)

_cell_measurement_reflns_used    9890
_cell_measurement_theta_min      3.38
_cell_measurement_theta_max      68.43
_exptl_crystal_description       block
_exptl_crystal_colour            yellow


_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.269
_exptl_crystal_F_000             1476
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    2.414
_shelx_estimated_absorpt_T_min   0.713
_shelx_estimated_absorpt_T_max   0.794

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3833
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_process_details   'SADABS (Bruker, 2016)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a

_diffrn_radiation_source         'micro-focus sealed tube'
_diffrn_measurement_device_type  
'Bruker D8 VENTURE diffractometer with PHOTON II detector'
_diffrn_measurement_method       'ω and φ scan'


_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            72176
_diffrn_reflns_av_unetI/netI     0.0421
_diffrn_reflns_av_R_equivalents  0.0692
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.765
_diffrn_reflns_theta_max         65.997
_diffrn_reflns_theta_full        65.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             6524
_reflns_number_gt                4572
_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-2018/2 (Sheldrick, 2018)'
_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          
;
  In the asymmetric unit of the crystal, there is half of
  dichloromethane solvent is present which is badly disordered. 
  The disordered position of atoms were located from difference
  electron density peaks and refined using DFIX and SIMU
  restraints in order to achieve sensible geometry for the solvent.
  However the Uij component of Cl1' is still very high, indicating 
  the solvent is very mobile in the crystal lattice.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1336P)²+1.4916P] 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       0.0023(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         6524
_refine_ls_number_parameters     548
_refine_ls_number_restraints     345
_refine_ls_R_factor_all          0.0890
_refine_ls_R_factor_gt           0.0700
_refine_ls_wR_factor_ref         0.2428
_refine_ls_wR_factor_gt          0.2117
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.040
_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 0.2556(3) 0.62367(18) 0.4103(2) 0.0820(9) Uani 1 1 d . . . . .
C2 C 0.3508(3) 0.6344(2) 0.4002(2) 0.0870(10) Uani 1 1 d . . . . .
H2 H 0.407370 0.642601 0.451135 0.104 Uiso 1 1 calc R U . . .
C3 C 0.3623(4) 0.6331(2) 0.3141(3) 0.1009(12) Uani 1 1 d . . . . .
H3 H 0.426263 0.641566 0.307446 0.121 Uiso 1 1 calc R U . . .
C4 C 0.2788(5) 0.6192(3) 0.2377(3) 0.1172(16) Uani 1 1 d . . . . .
H4 H 0.287285 0.618326 0.180205 0.141 Uiso 1 1 calc R U . . .
C5 C 0.1834(4) 0.6067(2) 0.2467(3) 0.1113(15) Uani 1 1 d . . . . .
H5 H 0.127655 0.597196 0.195528 0.134 Uiso 1 1 calc R U . . .
C6 C 0.1716(3) 0.60834(19) 0.3318(3) 0.0929(11) Uani 1 1 d . . . . .
C7 C 0.0807(3) 0.5977(2) 0.3605(3) 0.1021(13) Uani 1 1 d . . . . .
C8 C -0.0208(5) 0.5805(3) 0.3101(5) 0.138(2) Uani 1 1 d . . . . .
H8 H -0.040468 0.574599 0.247234 0.166 Uiso 1 1 calc R U . . .
C9 C -0.0909(4) 0.5725(3) 0.3586(7) 0.160(3) Uani 1 1 d . . . . .
H9 H -0.157895 0.559367 0.327099 0.192 Uiso 1 1 calc R U . . .
C10 C -0.0640(4) 0.5836(3) 0.4512(6) 0.144(2) Uani 1 1 d . . . . .
H10 H -0.113206 0.579532 0.480888 0.173 Uiso 1 1 calc R U . . .
C11 C 0.0346(4) 0.6005(3) 0.4997(4) 0.1179(15) Uani 1 1 d . . . . .
H11 H 0.053220 0.607004 0.562470 0.141 Uiso 1 1 calc R U . . .
C12 C 0.1071(3) 0.6078(2) 0.4543(3) 0.0943(11) Uani 1 1 d . . . . .
C13 C 0.2174(3) 0.62553(18) 0.4900(2) 0.0811(9) Uani 1 1 d . . . . .
C14 C 0.2618(3) 0.6421(2) 0.5776(2) 0.0846(9) Uani 1 1 d . . . . .
H14 H 0.217275 0.642166 0.612332 0.102 Uiso 1 1 calc R U . . .
C15 C 0.4118(3) 0.52814(17) 0.6343(2) 0.0752(8) Uani 1 1 d . . . . .
C16 C 0.3728(3) 0.48482(19) 0.5603(2) 0.0880(10) Uani 1 1 d . . . . .
H16 H 0.362873 0.502955 0.502052 0.106 Uiso 1 1 calc R U . . .
C17 C 0.3479(3) 0.4139(2) 0.5714(3) 0.1035(13) Uani 1 1 d . . . . .
H17 H 0.320091 0.385402 0.520155 0.124 Uiso 1 1 calc R U . . .
C18 C 0.3633(3) 0.3846(2) 0.6567(4) 0.1043(13) Uani 1 1 d . . . . .
C19 C 0.4042(3) 0.4294(2) 0.7309(3) 0.1020(12) Uani 1 1 d . . . . .
H19 H 0.415614 0.411308 0.789417 0.122 Uiso 1 1 calc R U . . .
C20 C 0.4283(3) 0.5001(2) 0.7199(2) 0.0904(10) Uani 1 1 d . . . . .
H20 H 0.455830 0.528924 0.770878 0.109 Uiso 1 1 calc R U . . .
C21 C 0.3377(6) 0.3071(3) 0.6699(5) 0.157(2) Uani 1 1 d . . . . .
H21A H 0.377954 0.291177 0.729420 0.235 Uiso 1 1 calc R U . . .
H21B H 0.352612 0.277640 0.624502 0.235 Uiso 1 1 calc R U . . .
H21C H 0.266295 0.303173 0.664078 0.235 Uiso 1 1 calc R U . . .
C22 C 0.386(2) 0.6759(13) 0.7327(8) 0.085(3) Uani 0.61(4) 1 d D U P A 3
C23 C 0.3310(19) 0.6399(13) 0.7819(13) 0.103(4) Uani 0.61(4) 1 d D U P A 3
H23 H 0.277534 0.609902 0.750452 0.123 Uiso 0.61(4) 1 calc R U P A 3
C24 C 0.3527(18) 0.6470(11) 0.8762(13) 0.106(4) Uani 0.61(4) 1 d D U P A 3
H24 H 0.314420 0.621070 0.905630 0.128 Uiso 0.61(4) 1 calc R U P A 3
C25 C 0.4272(17) 0.6901(10) 0.9245(10) 0.100(3) Uani 0.61(4) 1 d D U P A 3
C26 C 0.4885(18) 0.7227(11) 0.8788(12) 0.100(3) Uani 0.61(4) 1 d D U P A 3
H26 H 0.544428 0.750052 0.911765 0.121 Uiso 0.61(4) 1 calc R U P A 3
C27 C 0.4681(17) 0.7154(14) 0.7850(13) 0.092(3) Uani 0.61(4) 1 d D U P A 3
H27 H 0.511055 0.737618 0.757016 0.111 Uiso 0.61(4) 1 calc R U P A 3
C28 C 0.448(2) 0.6972(11) 1.0266(10) 0.129(5) Uani 0.61(4) 1 d D U P A 3
H28A H 0.384695 0.706679 1.038880 0.193 Uiso 0.61(4) 1 calc R U P A 3
H28B H 0.494729 0.736051 1.049456 0.193 Uiso 0.61(4) 1 calc R U P A 3
H28C H 0.476996 0.653221 1.056083 0.193 Uiso 0.61(4) 1 calc R U P A 3
C22' C 0.383(4) 0.667(2) 0.7337(13) 0.089(5) Uani 0.39(4) 1 d D U P A 4
C23' C 0.313(3) 0.6300(19) 0.7664(17) 0.091(4) Uani 0.39(4) 1 d D U P A 4
H23' H 0.262076 0.601302 0.728069 0.109 Uiso 0.39(4) 1 calc R U P A 4
C24' C 0.322(2) 0.6377(16) 0.8580(17) 0.099(4) Uani 0.39(4) 1 d D U P A 4
H24' H 0.273197 0.615400 0.879649 0.119 Uiso 0.39(4) 1 calc R U P A 4
C25' C 0.398(3) 0.6766(17) 0.9182(17) 0.101(5) Uani 0.39(4) 1 d D U P A 4
C26' C 0.457(3) 0.7207(18) 0.883(2) 0.104(5) Uani 0.39(4) 1 d D U P A 4
H26' H 0.503843 0.752534 0.920526 0.125 Uiso 0.39(4) 1 calc R U P A 4
C27' C 0.447(3) 0.717(2) 0.790(2) 0.095(5) Uani 0.39(4) 1 d D U P A 4
H27' H 0.483119 0.748844 0.765968 0.114 Uiso 0.39(4) 1 calc R U P A 4
C28' C 0.403(3) 0.681(2) 1.0172(19) 0.144(8) Uani 0.39(4) 1 d D U P A 4
H28D H 0.441800 0.640435 1.049541 0.217 Uiso 0.39(4) 1 calc R U P A 4
H28E H 0.335331 0.679364 1.021687 0.217 Uiso 0.39(4) 1 calc R U P A 4
H28F H 0.436383 0.724561 1.043226 0.217 Uiso 0.39(4) 1 calc R U P A 4
C29 C 0.5446(3) 0.61538(17) 0.6421(2) 0.0781(8) Uani 1 1 d . . . . .
C30 C 0.6202(3) 0.56233(19) 0.6691(2) 0.0864(9) Uani 1 1 d . . . . .
H30 H 0.601278 0.515023 0.675035 0.104 Uiso 1 1 calc R U . . .
C31 C 0.7223(3) 0.5790(2) 0.6871(3) 0.0968(11) Uani 1 1 d . . . . .
H31 H 0.771540 0.543061 0.705522 0.116 Uiso 1 1 calc R U . . .
C32 C 0.7518(3) 0.6491(2) 0.6778(3) 0.0961(11) Uani 1 1 d . . . . .
C33 C 0.6797(3) 0.7018(2) 0.6492(3) 0.0927(10) Uani 1 1 d . . . . .
H33 H 0.699664 0.748637 0.641889 0.111 Uiso 1 1 calc R U . . .
C34 C 0.5772(3) 0.68584(18) 0.6310(2) 0.0824(9) Uani 1 1 d . . . . .
C35 C 0.5005(3) 0.74252(19) 0.5976(2) 0.0890(10) Uani 1 1 d . . . . .
C36 C 0.3272(3) 0.78349(18) 0.5581(2) 0.0841(9) Uani 1 1 d . . . . .
C37 C 0.2911(4) 0.8221(2) 0.6173(3) 0.1077(14) Uani 1 1 d . . . . .
H37 H 0.310862 0.809793 0.678746 0.129 Uiso 1 1 calc R U . . .
C38 C 0.2254(4) 0.8793(3) 0.5856(3) 0.1188(15) Uani 1 1 d . . . . .
H38 H 0.202055 0.905177 0.626679 0.143 Uiso 1 1 calc R U . . .
C39 C 0.1935(4) 0.8991(2) 0.4957(3) 0.1069(13) Uani 1 1 d . . . . .
C40 C 0.2313(4) 0.8605(2) 0.4380(3) 0.1106(14) Uani 1 1 d . . . . .
H40 H 0.211903 0.873235 0.376786 0.133 Uiso 1 1 calc R U . . .
C41 C 0.2974(4) 0.8032(2) 0.4674(3) 0.1000(12) Uani 1 1 d . . . . .
H41 H 0.321683 0.777991 0.426320 0.120 Uiso 1 1 calc R U . . .
C42 C 0.1226(5) 0.9623(3) 0.4635(4) 0.147(2) Uani 1 1 d . . . . .
H42A H 0.153571 0.996229 0.433304 0.220 Uiso 1 1 calc R U . . .
H42B H 0.110036 0.984972 0.514872 0.220 Uiso 1 1 calc R U . . .
H42C H 0.058911 0.945851 0.421837 0.220 Uiso 1 1 calc R U . . .
N1 N 0.4410(2) 0.60106(14) 0.62089(18) 0.0775(7) Uani 1 1 d . . . . .
C43 C 0.3718(3) 0.66079(17) 0.6310(2) 0.0812(9) Uani 1 1 d D . . . .
N2 N 0.4016(2) 0.72665(14) 0.58997(18) 0.0809(7) Uani 1 1 d . . . . .
O1 O 0.5247(2) 0.80206(15) 0.5740(2) 0.1119(9) Uani 1 1 d . . . . .
Br1 Br 0.89331(4) 0.67071(4) 0.70430(6) 0.1449(4) Uani 1 1 d . . . . .
C44 C 0.5372(19) 0.9152(11) 0.444(2) 0.176(10) Uani 0.25 1 d D U P B 1
H44A H 0.509639 0.903892 0.492613 0.211 Uiso 0.25 1 calc R U P B 1
H44B H 0.480739 0.920828 0.387570 0.211 Uiso 0.25 1 calc R U P B 1
Cl1 Cl 0.6045(15) 0.9871(9) 0.4660(16) 0.309(8) Uani 0.25 1 d D U P B 1
Cl2 Cl 0.6132(17) 0.8534(11) 0.4327(15) 0.324(9) Uani 0.25 1 d D U P B 1
C44' C 0.595(3) 0.934(3) 0.3993(18) 0.237(14) Uani 0.25 1 d D U P C 2
H44C H 0.638814 0.966223 0.378992 0.284 Uiso 0.25 1 calc R U P C 2
H44D H 0.565353 0.898877 0.351634 0.284 Uiso 0.25 1 calc R U P C 2
Cl1' Cl 0.508(2) 0.9767(15) 0.427(2) 0.455(16) Uani 0.25 1 d D U P C 2
Cl2' Cl 0.6608(9) 0.8926(12) 0.4981(7) 0.272(8) Uani 0.25 1 d D U P C 2


_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 1.380(6) . ?
C1 C6 1.418(5) . ?
C1 C13 1.481(5) . ?
C2 C3 1.386(5) . ?
C2 H2 0.9300 . ?
C3 C4 1.390(7) . ?
C3 H3 0.9300 . ?
C4 C5 1.380(7) . ?
C4 H4 0.9300 . ?
C5 C6 1.375(6) . ?
C5 H5 0.9300 . ?
C6 C7 1.462(6) . ?
C7 C12 1.393(6) . ?
C7 C8 1.406(7) . ?
C8 C9 1.400(10) . ?
C8 H8 0.9300 . ?
C9 C10 1.377(10) . ?
C9 H9 0.9300 . ?
C10 C11 1.366(8) . ?
C10 H10 0.9300 . ?
C11 C12 1.392(6) . ?
C11 H11 0.9300 . ?
C12 C13 1.479(5) . ?
C13 C14 1.336(5) . ?
C14 C43 1.519(5) . ?
C14 H14 0.9300 . ?
C15 C16 1.364(5) . ?
C15 C20 1.374(5) . ?
C15 N1 1.447(4) . ?
C16 C17 1.387(5) . ?
C16 H16 0.9300 . ?
C17 C18 1.379(7) . ?
C17 H17 0.9300 . ?
C18 C19 1.386(7) . ?
C18 C21 1.513(6) . ?
C19 C20 1.379(6) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 C27 1.380(14) . ?
C22 C23 1.394(13) . ?
C22 C43 1.548(10) . ?
C23 C24 1.399(13) . ?
C23 H23 0.9300 . ?
C24 C25 1.331(13) . ?
C24 H24 0.9300 . ?
C25 C26 1.395(13) . ?
C25 C28 1.518(12) . ?
C26 C27 1.393(13) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C22' C27' 1.384(18) . ?
C22' C23' 1.401(18) . ?
C22' C43 1.549(14) . ?
C23' C24' 1.389(17) . ?
C23' H23' 0.9300 . ?
C24' C25' 1.374(16) . ?
C24' H24' 0.9300 . ?
C25' C26' 1.380(18) . ?
C25' C28' 1.510(18) . ?
C26' C27' 1.392(18) . ?
C26' H26' 0.9300 . ?
C27' H27' 0.9300 . ?
C28' H28D 0.9600 . ?
C28' H28E 0.9600 . ?
C28' H28F 0.9600 . ?
C29 N1 1.383(5) . ?
C29 C30 1.399(5) . ?
C29 C34 1.412(5) . ?
C30 C31 1.378(6) . ?
C30 H30 0.9300 . ?
C31 C32 1.386(6) . ?
C31 H31 0.9300 . ?
C32 C33 1.366(6) . ?
C32 Br1 1.901(4) . ?
C33 C34 1.380(6) . ?
C33 H33 0.9300 . ?
C34 C35 1.466(5) . ?
C35 O1 1.243(4) . ?
C35 N2 1.360(5) . ?
C36 C37 1.371(6) . ?
C36 C41 1.380(5) . ?
C36 N2 1.446(5) . ?
C37 C38 1.383(6) . ?
C37 H37 0.9300 . ?
C38 C39 1.369(6) . ?
C38 H38 0.9300 . ?
C39 C40 1.367(7) . ?
C39 C42 1.508(6) . ?
C40 C41 1.382(6) . ?
C40 H40 0.9300 . ?
C41 H41 0.9300 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
N1 C43 1.502(5) . ?
C43 N2 1.493(4) . ?
C44 Cl2 1.597(19) . ?
C44 Cl1 1.600(18) . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C44' Cl1' 1.60(2) . ?
C44' Cl2' 1.69(2) . ?
C44' H44C 0.9700 . ?
C44' H44D 0.9700 . ?

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 C6 118.8(4) . . ?
C2 C1 C13 133.2(3) . . ?
C6 C1 C13 108.0(4) . . ?
C1 C2 C3 120.0(4) . . ?
C1 C2 H2 120.0 . . ?
C3 C2 H2 120.0 . . ?
C2 C3 C4 120.5(5) . . ?
C2 C3 H3 119.7 . . ?
C4 C3 H3 119.8 . . ?
C5 C4 C3 120.3(4) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
C6 C5 C4 119.5(4) . . ?
C6 C5 H5 120.3 . . ?
C4 C5 H5 120.3 . . ?
C5 C6 C1 120.9(4) . . ?
C5 C6 C7 130.8(4) . . ?
C1 C6 C7 108.2(4) . . ?
C12 C7 C8 119.9(5) . . ?
C12 C7 C6 109.1(3) . . ?
C8 C7 C6 131.1(5) . . ?
C9 C8 C7 117.3(6) . . ?
C9 C8 H8 121.4 . . ?
C7 C8 H8 121.4 . . ?
C10 C9 C8 122.2(5) . . ?
C10 C9 H9 118.9 . . ?
C8 C9 H9 118.9 . . ?
C11 C10 C9 120.2(7) . . ?
C11 C10 H10 119.9 . . ?
C9 C10 H10 119.9 . . ?
C10 C11 C12 119.4(6) . . ?
C10 C11 H11 120.3 . . ?
C12 C11 H11 120.3 . . ?
C11 C12 C7 121.0(4) . . ?
C11 C12 C13 130.2(4) . . ?
C7 C12 C13 108.8(4) . . ?
C14 C13 C12 121.3(4) . . ?
C14 C13 C1 132.8(3) . . ?
C12 C13 C1 105.8(3) . . ?
C13 C14 C43 131.7(4) . . ?
C13 C14 H14 114.2 . . ?
C43 C14 H14 114.2 . . ?
C16 C15 C20 119.1(3) . . ?
C16 C15 N1 119.2(3) . . ?
C20 C15 N1 121.6(3) . . ?
C15 C16 C17 120.4(4) . . ?
C15 C16 H16 119.8 . . ?
C17 C16 H16 119.8 . . ?
C18 C17 C16 121.6(4) . . ?
C18 C17 H17 119.2 . . ?
C16 C17 H17 119.2 . . ?
C17 C18 C19 117.1(4) . . ?
C17 C18 C21 122.1(5) . . ?
C19 C18 C21 120.8(5) . . ?
C20 C19 C18 121.4(4) . . ?
C20 C19 H19 119.3 . . ?
C18 C19 H19 119.3 . . ?
C15 C20 C19 120.5(4) . . ?
C15 C20 H20 119.8 . . ?
C19 C20 H20 119.8 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C27 C22 C23 114.8(14) . . ?
C27 C22 C43 120.7(16) . . ?
C23 C22 C43 123.3(14) . . ?
C22 C23 C24 123.1(12) . . ?
C22 C23 H23 118.5 . . ?
C24 C23 H23 118.5 . . ?
C25 C24 C23 121.2(13) . . ?
C25 C24 H24 119.4 . . ?
C23 C24 H24 119.4 . . ?
C24 C25 C26 117.3(13) . . ?
C24 C25 C28 119.8(12) . . ?
C26 C25 C28 122.8(12) . . ?
C27 C26 C25 121.7(15) . . ?
C27 C26 H26 119.1 . . ?
C25 C26 H26 119.1 . . ?
C22 C27 C26 121.5(17) . . ?
C22 C27 H27 119.2 . . ?
C26 C27 H27 119.2 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27' C22' C23' 118(2) . . ?
C27' C22' C43 123(2) . . ?
C23' C22' C43 118(2) . . ?
C24' C23' C22' 118(2) . . ?
C24' C23' H23' 121.1 . . ?
C22' C23' H23' 121.1 . . ?
C25' C24' C23' 123(2) . . ?
C25' C24' H24' 118.4 . . ?
C23' C24' H24' 118.4 . . ?
C24' C25' C26' 118(2) . . ?
C24' C25' C28' 120(2) . . ?
C26' C25' C28' 122(2) . . ?
C25' C26' C27' 119(3) . . ?
C25' C26' H26' 120.4 . . ?
C27' C26' H26' 120.4 . . ?
C22' C27' C26' 122(3) . . ?
C22' C27' H27' 119.1 . . ?
C26' C27' H27' 119.1 . . ?
C25' C28' H28D 109.5 . . ?
C25' C28' H28E 109.5 . . ?
H28D C28' H28E 109.5 . . ?
C25' C28' H28F 109.5 . . ?
H28D C28' H28F 109.5 . . ?
H28E C28' H28F 109.5 . . ?
N1 C29 C30 123.3(3) . . ?
N1 C29 C34 119.4(3) . . ?
C30 C29 C34 117.1(4) . . ?
C31 C30 C29 121.1(4) . . ?
C31 C30 H30 119.4 . . ?
C29 C30 H30 119.4 . . ?
C30 C31 C32 120.2(4) . . ?
C30 C31 H31 119.9 . . ?
C32 C31 H31 119.9 . . ?
C33 C32 C31 120.1(4) . . ?
C33 C32 Br1 120.6(3) . . ?
C31 C32 Br1 119.3(3) . . ?
C32 C33 C34 120.2(4) . . ?
C32 C33 H33 119.9 . . ?
C34 C33 H33 119.9 . . ?
C33 C34 C29 121.2(4) . . ?
C33 C34 C35 119.5(3) . . ?
C29 C34 C35 119.3(4) . . ?
O1 C35 N2 121.3(4) . . ?
O1 C35 C34 121.0(4) . . ?
N2 C35 C34 117.6(3) . . ?
C37 C36 C41 118.9(4) . . ?
C37 C36 N2 121.3(3) . . ?
C41 C36 N2 119.6(3) . . ?
C36 C37 C38 119.8(4) . . ?
C36 C37 H37 120.1 . . ?
C38 C37 H37 120.1 . . ?
C39 C38 C37 122.3(4) . . ?
C39 C38 H38 118.8 . . ?
C37 C38 H38 118.8 . . ?
C40 C39 C38 116.8(4) . . ?
C40 C39 C42 122.2(4) . . ?
C38 C39 C42 121.0(5) . . ?
C39 C40 C41 122.4(4) . . ?
C39 C40 H40 118.8 . . ?
C41 C40 H40 118.8 . . ?
C36 C41 C40 119.6(4) . . ?
C36 C41 H41 120.2 . . ?
C40 C41 H41 120.2 . . ?
C39 C42 H42A 109.5 . . ?
C39 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C39 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C29 N1 C15 117.2(3) . . ?
C29 N1 C43 118.1(3) . . ?
C15 N1 C43 117.7(3) . . ?
N2 C43 N1 107.2(3) . . ?
N2 C43 C14 108.4(3) . . ?
N1 C43 C14 109.3(3) . . ?
N2 C43 C22 108.6(8) . . ?
N1 C43 C22 110.9(12) . . ?
C14 C43 C22 112.3(11) . . ?
N2 C43 C22' 114.9(14) . . ?
N1 C43 C22' 107(2) . . ?
C14 C43 C22' 109.8(17) . . ?
C35 N2 C36 116.9(3) . . ?
C35 N2 C43 122.7(3) . . ?
C36 N2 C43 119.0(3) . . ?
Cl2 C44 Cl1 105.7(15) . . ?
Cl2 C44 H44A 110.6 . . ?
Cl1 C44 H44A 110.6 . . ?
Cl2 C44 H44B 110.6 . . ?
Cl1 C44 H44B 110.6 . . ?
H44A C44 H44B 108.7 . . ?
Cl1' C44' Cl2' 102.4(15) . . ?
Cl1' C44' H44C 111.3 . . ?
Cl2' C44' H44C 111.3 . . ?
Cl1' C44' H44D 111.3 . . ?
Cl2' C44' H44D 111.3 . . ?
H44C C44' H44D 109.2 . . ?

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 2.6(5) . . . . ?
C13 C1 C2 C3 -176.3(4) . . . . ?
C1 C2 C3 C4 -1.6(6) . . . . ?
C2 C3 C4 C5 0.1(7) . . . . ?
C3 C4 C5 C6 0.2(7) . . . . ?
C4 C5 C6 C1 0.9(6) . . . . ?
C4 C5 C6 C7 179.5(4) . . . . ?
C2 C1 C6 C5 -2.3(5) . . . . ?
C13 C1 C6 C5 176.9(3) . . . . ?
C2 C1 C6 C7 178.8(3) . . . . ?
C13 C1 C6 C7 -2.0(4) . . . . ?
C5 C6 C7 C12 -177.5(4) . . . . ?
C1 C6 C7 C12 1.3(4) . . . . ?
C5 C6 C7 C8 2.3(8) . . . . ?
C1 C6 C7 C8 -178.9(4) . . . . ?
C12 C7 C8 C9 -1.5(7) . . . . ?
C6 C7 C8 C9 178.8(5) . . . . ?
C7 C8 C9 C10 2.4(9) . . . . ?
C8 C9 C10 C11 -2.3(10) . . . . ?
C9 C10 C11 C12 1.3(9) . . . . ?
C10 C11 C12 C7 -0.5(7) . . . . ?
C10 C11 C12 C13 -180.0(4) . . . . ?
C8 C7 C12 C11 0.6(6) . . . . ?
C6 C7 C12 C11 -179.6(4) . . . . ?
C8 C7 C12 C13 -179.8(4) . . . . ?
C6 C7 C12 C13 0.0(4) . . . . ?
C11 C12 C13 C14 -4.4(6) . . . . ?
C7 C12 C13 C14 176.0(3) . . . . ?
C11 C12 C13 C1 178.3(4) . . . . ?
C7 C12 C13 C1 -1.2(4) . . . . ?
C2 C1 C13 C14 4.2(7) . . . . ?
C6 C1 C13 C14 -174.8(4) . . . . ?
C2 C1 C13 C12 -179.0(4) . . . . ?
C6 C1 C13 C12 2.0(4) . . . . ?
C12 C13 C14 C43 178.9(3) . . . . ?
C1 C13 C14 C43 -4.8(7) . . . . ?
C20 C15 C16 C17 1.5(6) . . . . ?
N1 C15 C16 C17 177.5(4) . . . . ?
C15 C16 C17 C18 -1.3(7) . . . . ?
C16 C17 C18 C19 0.5(7) . . . . ?
C16 C17 C18 C21 -179.2(5) . . . . ?
C17 C18 C19 C20 0.0(7) . . . . ?
C21 C18 C19 C20 179.8(5) . . . . ?
C16 C15 C20 C19 -1.0(6) . . . . ?
N1 C15 C20 C19 -176.9(4) . . . . ?
C18 C19 C20 C15 0.2(7) . . . . ?
C27 C22 C23 C24 4(4) . . . . ?
C43 C22 C23 C24 172(2) . . . . ?
C22 C23 C24 C25 1(3) . . . . ?
C23 C24 C25 C26 -6(2) . . . . ?
C23 C24 C25 C28 179.2(18) . . . . ?
C24 C25 C26 C27 5(2) . . . . ?
C28 C25 C26 C27 179.9(18) . . . . ?
C23 C22 C27 C26 -5(4) . . . . ?
C43 C22 C27 C26 -172.7(18) . . . . ?
C25 C26 C27 C22 0(3) . . . . ?
C27' C22' C23' C24' -10(6) . . . . ?
C43 C22' C23' C24' -178(3) . . . . ?
C22' C23' C24' C25' -3(4) . . . . ?
C23' C24' C25' C26' 12(4) . . . . ?
C23' C24' C25' C28' -178(3) . . . . ?
C24' C25' C26' C27' -9(4) . . . . ?
C28' C25' C26' C27' -177(3) . . . . ?
C23' C22' C27' C26' 14(6) . . . . ?
C43 C22' C27' C26' -179(3) . . . . ?
C25' C26' C27' C22' -4(5) . . . . ?
N1 C29 C30 C31 178.1(3) . . . . ?
C34 C29 C30 C31 2.3(5) . . . . ?
C29 C30 C31 C32 -0.6(6) . . . . ?
C30 C31 C32 C33 -1.2(6) . . . . ?
C30 C31 C32 Br1 179.3(3) . . . . ?
C31 C32 C33 C34 1.2(6) . . . . ?
Br1 C32 C33 C34 -179.3(3) . . . . ?
C32 C33 C34 C29 0.5(6) . . . . ?
C32 C33 C34 C35 -178.1(4) . . . . ?
N1 C29 C34 C33 -178.3(3) . . . . ?
C30 C29 C34 C33 -2.2(5) . . . . ?
N1 C29 C34 C35 0.3(5) . . . . ?
C30 C29 C34 C35 176.4(3) . . . . ?
C33 C34 C35 O1 9.5(6) . . . . ?
C29 C34 C35 O1 -169.1(4) . . . . ?
C33 C34 C35 N2 -173.0(3) . . . . ?
C29 C34 C35 N2 8.4(5) . . . . ?
C41 C36 C37 C38 0.5(7) . . . . ?
N2 C36 C37 C38 175.6(5) . . . . ?
C36 C37 C38 C39 0.5(9) . . . . ?
C37 C38 C39 C40 -1.3(8) . . . . ?
C37 C38 C39 C42 -179.4(6) . . . . ?
C38 C39 C40 C41 1.1(8) . . . . ?
C42 C39 C40 C41 179.1(5) . . . . ?
C37 C36 C41 C40 -0.7(7) . . . . ?
N2 C36 C41 C40 -175.9(4) . . . . ?
C39 C40 C41 C36 -0.1(8) . . . . ?
C30 C29 N1 C15 4.7(5) . . . . ?
C34 C29 N1 C15 -179.5(3) . . . . ?
C30 C29 N1 C43 154.9(3) . . . . ?
C34 C29 N1 C43 -29.3(4) . . . . ?
C16 C15 N1 C29 -104.6(4) . . . . ?
C20 C15 N1 C29 71.3(4) . . . . ?
C16 C15 N1 C43 105.0(4) . . . . ?
C20 C15 N1 C43 -79.1(4) . . . . ?
C29 N1 C43 N2 45.1(4) . . . . ?
C15 N1 C43 N2 -164.9(3) . . . . ?
C29 N1 C43 C14 162.4(3) . . . . ?
C15 N1 C43 C14 -47.5(4) . . . . ?
C29 N1 C43 C22 -73.3(10) . . . . ?
C15 N1 C43 C22 76.8(10) . . . . ?
C29 N1 C43 C22' -78.8(14) . . . . ?
C15 N1 C43 C22' 71.3(14) . . . . ?
C13 C14 C43 N2 60.2(5) . . . . ?
C13 C14 C43 N1 -56.3(5) . . . . ?
C13 C14 C43 C22 -179.8(11) . . . . ?
C13 C14 C43 C22' -173.5(19) . . . . ?
C27 C22 C43 N2 -39(3) . . . . ?
C23 C22 C43 N2 154(2) . . . . ?
C27 C22 C43 N1 79(3) . . . . ?
C23 C22 C43 N1 -88(3) . . . . ?
C27 C22 C43 C14 -159(2) . . . . ?
C23 C22 C43 C14 35(3) . . . . ?
C27' C22' C43 N2 -21(6) . . . . ?
C23' C22' C43 N2 146(3) . . . . ?
C27' C22' C43 N1 98(5) . . . . ?
C23' C22' C43 N1 -95(4) . . . . ?
C27' C22' C43 C14 -144(4) . . . . ?
C23' C22' C43 C14 24(4) . . . . ?
O1 C35 N2 C36 -3.3(5) . . . . ?
C34 C35 N2 C36 179.2(3) . . . . ?
O1 C35 N2 C43 -169.9(3) . . . . ?
C34 C35 N2 C43 12.6(5) . . . . ?
C37 C36 N2 C35 -101.6(5) . . . . ?
C41 C36 N2 C35 73.4(5) . . . . ?
C37 C36 N2 C43 65.5(5) . . . . ?
C41 C36 N2 C43 -119.5(4) . . . . ?
N1 C43 N2 C35 -37.3(4) . . . . ?
C14 C43 N2 C35 -155.2(3) . . . . ?
C22 C43 N2 C35 82.6(13) . . . . ?
C22' C43 N2 C35 82(2) . . . . ?
N1 C43 N2 C36 156.4(3) . . . . ?
C14 C43 N2 C36 38.5(4) . . . . ?
C22 C43 N2 C36 -83.8(13) . . . . ?
C22' C43 N2 C36 -85(2) . . . . ?

_refine_diff_density_max         0.456
_refine_diff_density_min         -0.557
_refine_diff_density_rms         0.060


# start Validation Reply Form
_vrf_PLAT260_shelx               
;
PROBLEM: Large Average Ueq of Residue Including      Cl1'      0.320 Check 
RESPONSE: The alert is generated due to large amount of disorder
in the lattice occupied dichloromethane solvent.

;
# end Validation Reply Form

_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: DCM'
