# Supplementary Information (SI) for Molecular Systems Design & Engineering.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_MAHB7
_database_code_depnum_ccdc_archive 'CCDC 1992030'
loop_
_audit_author_name
_audit_author_address
'M. Mahendra'
;University of Mysore
India
;

_audit_update_record             
;
2024-12-23 deposited with the CCDC.	2025-01-06 downloaded from the CCDC.
;
_publcif_datablock.id            {c2ee3abc-bf45-4d35-a9db-b40960f05f10}

# publcif _publ_body_element loop end

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            Chalcone
_chemical_formula_moiety         'C17 H15 Br O3'
_chemical_formula_sum            'C34 H30 Br2 O6'
_chemical_formula_weight         694.42
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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                   7.4905(10)
_cell_length_b                   29.403(5)
_cell_length_c                   13.913(2)
_cell_angle_alpha                90
_cell_angle_beta                 94.750(5)
_cell_angle_gamma                90
_cell_volume                     3053.8(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    5621
_cell_measurement_theta_min      2.019
_cell_measurement_theta_max      25.464

_exptl_crystal_description       Block
_exptl_crystal_colour            Colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.510
_exptl_crystal_F_000             1408
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    2.699
_shelx_estimated_absorpt_T_min   0.614
_shelx_estimated_absorpt_T_max   0.688
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5825
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   
;
   SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'ω and φ scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            49079
_diffrn_reflns_av_unetI/netI     0.0588
_diffrn_reflns_av_R_equivalents  0.0865
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.019
_diffrn_reflns_theta_max         25.464
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5621
_reflns_number_gt                3218
_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-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Mercury 4.2.0 (C.F. Macrae, 2020)'
_computing_publication_material  
'SHELXT 2018/2 (Sheldrick, 2018),PLATON -200322 (A.L.Spek,1990)'
_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0858P)²+0.4479P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5621
_refine_ls_number_parameters     383
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.1055
_refine_ls_R_factor_gt           0.0455
_refine_ls_wR_factor_ref         0.1486
_refine_ls_wR_factor_gt          0.1175
_refine_ls_goodness_of_fit_ref   0.958
_refine_ls_restrained_S_all      0.958
_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
Br1A Br 0.33055(6) 0.47047(2) 0.68640(4) 0.0671(2) Uani 1 1 d . . . . .
Br1B Br -0.08990(7) 0.40369(2) 0.19264(5) 0.0874(3) Uani 1 1 d . . . . .
O1A O 1.0265(3) 0.36511(10) 0.59160(19) 0.0495(7) Uani 1 1 d . . . . .
O3A O 0.6046(3) 0.34445(9) 0.64308(19) 0.0474(7) Uani 1 1 d . . . . .
O1B O 0.5830(4) 0.29120(10) 0.1084(2) 0.0553(8) Uani 1 1 d . . . . .
O3B O 0.1619(4) 0.27430(10) 0.1553(2) 0.0529(8) Uani 1 1 d . . . . .
O2A O 1.1351(4) 0.38918(11) 0.80992(19) 0.0541(8) Uani 1 1 d . . . . .
O2B O 0.6907(4) 0.31617(11) 0.32774(19) 0.0568(8) Uani 1 1 d . . . . .
C9A C 0.9269(5) 0.38618(13) 0.6412(3) 0.0336(9) Uani 1 1 d . . . . .
C9B C 0.4907(5) 0.31371(13) 0.1583(3) 0.0360(9) Uani 1 1 d . . . . .
C15A C 0.7002(5) 0.34418(12) 0.7295(3) 0.0387(9) Uani 1 1 d . . . . .
C10A C 0.8670(5) 0.36566(12) 0.7315(3) 0.0346(9) Uani 1 1 d . . . . .
C10B C 0.4220(5) 0.29360(12) 0.2470(3) 0.0340(9) Uani 1 1 d . . . . .
C6A C 0.6720(5) 0.49874(13) 0.6293(3) 0.0392(9) Uani 1 1 d . . . . .
C11B C 0.5301(6) 0.29465(13) 0.3333(3) 0.0419(10) Uani 1 1 d . . . . .
C8B C 0.4429(5) 0.36056(13) 0.1325(3) 0.0394(9) Uani 1 1 d . . . . .
H8B H 0.502498 0.374719 0.084627 0.047 Uiso 1 1 calc R U . . .
C15B C 0.2547(6) 0.27293(13) 0.2433(3) 0.0432(10) Uani 1 1 d . . . . .
C6B C 0.2620(6) 0.42996(14) 0.1486(3) 0.0426(10) Uani 1 1 d . . . . .
C4A C 0.7310(6) 0.57532(13) 0.5720(3) 0.0496(11) Uani 1 1 d . U . . .
H4A H 0.811221 0.596839 0.552121 0.059 Uiso 1 1 calc R U . . .
C11A C 0.9759(5) 0.36706(13) 0.8162(3) 0.0408(10) Uani 1 1 d . . . . .
C7A C 0.7392(5) 0.45349(13) 0.6543(3) 0.0395(9) Uani 1 1 d . . . . .
H7A H 0.687315 0.438621 0.703998 0.047 Uiso 1 1 calc R U . . .
C8A C 0.8665(5) 0.43141(13) 0.6135(3) 0.0412(10) Uani 1 1 d . . . . .
H8A H 0.920627 0.445799 0.563951 0.049 Uiso 1 1 calc R U . . .
C14A C 0.6450(6) 0.32489(14) 0.8124(3) 0.0486(11) Uani 1 1 d . . . . .
H14A H 0.534595 0.310366 0.811802 0.058 Uiso 1 1 calc R U . . .
C1A C 0.4962(6) 0.51224(14) 0.6394(3) 0.0470(11) Uani 1 1 d . . . . .
C5A C 0.7843(6) 0.53162(14) 0.5936(3) 0.0540(12) Uani 1 1 d . . . . .
H5A H 0.901349 0.523388 0.583980 0.065 Uiso 1 1 calc R U . . .
C7B C 0.3190(5) 0.38379(13) 0.1737(3) 0.0414(10) Uani 1 1 d . . . . .
H7B H 0.263640 0.369485 0.222919 0.050 Uiso 1 1 calc R U . . .
C12B C 0.4723(7) 0.27543(15) 0.4145(3) 0.0545(12) Uani 1 1 d . . . . .
H12B H 0.543776 0.276253 0.472427 0.065 Uiso 1 1 calc R U . . .
C12A C 0.9210(6) 0.34817(15) 0.8996(3) 0.0520(11) Uani 1 1 d . . . . .
H12A H 0.993991 0.349386 0.957020 0.062 Uiso 1 1 calc R U . . .
C16A C 0.4194(5) 0.33149(16) 0.6401(3) 0.0589(12) Uani 1 1 d . . . . .
H16A H 0.410821 0.299417 0.651748 0.088 Uiso 1 1 calc R U . . .
H16B H 0.361274 0.338549 0.577774 0.088 Uiso 1 1 calc R U . . .
H16C H 0.362145 0.347856 0.688756 0.088 Uiso 1 1 calc R U . . .
C4B C 0.3309(7) 0.50536(14) 0.0968(3) 0.0558(12) Uani 1 1 d . . . . .
H4B H 0.414437 0.525974 0.076813 0.067 Uiso 1 1 calc R U . . .
C1B C 0.0869(6) 0.44487(15) 0.1558(3) 0.0554(12) Uani 1 1 d . . . . .
C5B C 0.3814(7) 0.46177(15) 0.1193(3) 0.0556(12) Uani 1 1 d . . . . .
H5B H 0.499990 0.453270 0.114805 0.067 Uiso 1 1 calc R U . . .
C14B C 0.1970(6) 0.25287(14) 0.3256(4) 0.0555(12) Uani 1 1 d . . . . .
H14B H 0.086374 0.238400 0.324172 0.067 Uiso 1 1 calc R U . . .
C13A C 0.7560(7) 0.32751(14) 0.8960(3) 0.0565(12) Uani 1 1 d . . . . .
H13A H 0.718042 0.314854 0.952036 0.068 Uiso 1 1 calc R U . . .
C13B C 0.3088(8) 0.25507(15) 0.4096(4) 0.0630(14) Uani 1 1 d . . . . .
H13B H 0.270515 0.242032 0.465186 0.076 Uiso 1 1 calc R U . . .
C2A C 0.4358(7) 0.55514(16) 0.6157(3) 0.0601(13) Uani 1 1 d . . . . .
H2A H 0.317702 0.563245 0.623002 0.072 Uiso 1 1 calc R U . . .
C2B C 0.0342(8) 0.48856(19) 0.1342(4) 0.0744(15) Uani 1 1 d . . . . .
H2B H -0.083359 0.497629 0.140134 0.089 Uiso 1 1 calc R U . . .
C17A C 1.2579(7) 0.39029(18) 0.8931(3) 0.0742(15) Uani 1 1 d . . . . .
H17A H 1.209704 0.408583 0.941868 0.111 Uiso 1 1 calc R U . . .
H17B H 1.369323 0.403112 0.876681 0.111 Uiso 1 1 calc R U . . .
H17C H 1.277968 0.359930 0.916940 0.111 Uiso 1 1 calc R U . . .
C16B C -0.0159(6) 0.25654(18) 0.1472(4) 0.0793(16) Uani 1 1 d . . . . .
H16D H -0.012675 0.224705 0.162570 0.119 Uiso 1 1 calc R U . . .
H16E H -0.068055 0.260658 0.082384 0.119 Uiso 1 1 calc R U . . .
H16F H -0.086599 0.272288 0.191067 0.119 Uiso 1 1 calc R U . . .
C3A C 0.5532(8) 0.58618(16) 0.5808(3) 0.0690(14) Uani 1 1 d . U . . .
H3A H 0.511742 0.615021 0.562876 0.083 Uiso 1 1 calc R U . . .
C3B C 0.1572(10) 0.51874(17) 0.1037(4) 0.0788(17) Uani 1 1 d . . . . .
H3B H 0.122710 0.548348 0.087736 0.095 Uiso 1 1 calc R U . . .
C17B C 0.8128(7) 0.31776(19) 0.4127(3) 0.0817(17) Uani 1 1 d . . . . .
H17D H 0.759285 0.334382 0.462284 0.123 Uiso 1 1 calc R U . . .
H17E H 0.921425 0.332599 0.398002 0.123 Uiso 1 1 calc R U . . .
H17F H 0.839423 0.287367 0.434629 0.123 Uiso 1 1 calc R U . . .


_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
Br1A C1A 1.900(4) . ?
Br1B C1B 1.896(5) . ?
O1A C9A 1.226(4) . ?
O3A C15A 1.347(5) . ?
O3A C16A 1.436(4) . ?
O1B C9B 1.216(4) . ?
O3B C15B 1.358(5) . ?
O3B C16B 1.426(5) . ?
O2A C11A 1.368(5) . ?
O2A C17A 1.417(5) . ?
O2B C11B 1.367(5) . ?
O2B C17B 1.434(5) . ?
C9A C8A 1.447(5) . ?
C9A C10A 1.496(5) . ?
C9B C8B 1.461(5) . ?
C9B C10B 1.497(5) . ?
C15A C14A 1.380(5) . ?
C15A C10A 1.398(5) . ?
C10A C11A 1.377(5) . ?
C10B C15B 1.390(5) . ?
C10B C11B 1.391(5) . ?
C6A C1A 1.393(5) . ?
C6A C5A 1.400(5) . ?
C6A C7A 1.454(5) . ?
C11B C12B 1.366(6) . ?
C8B C7B 1.321(5) . ?
C8B H8B 0.9300 . ?
C15B C14B 1.388(6) . ?
C6B C5B 1.379(6) . ?
C6B C1B 1.394(6) . ?
C6B C7B 1.457(5) . ?
C4A C5A 1.371(5) . ?
C4A C3A 1.385(7) . ?
C4A H4A 0.9300 . ?
C11A C12A 1.380(5) . ?
C7A C8A 1.320(5) . ?
C7A H7A 0.9300 . ?
C8A H8A 0.9300 . ?
C14A C13A 1.374(6) . ?
C14A H14A 0.9300 . ?
C1A C2A 1.371(6) . ?
C5A H5A 0.9300 . ?
C7B H7B 0.9300 . ?
C12B C13B 1.360(7) . ?
C12B H12B 0.9300 . ?
C12A C13A 1.375(6) . ?
C12A H12A 0.9300 . ?
C16A H16A 0.9600 . ?
C16A H16B 0.9600 . ?
C16A H16C 0.9600 . ?
C4B C5B 1.365(6) . ?
C4B C3B 1.370(7) . ?
C4B H4B 0.9300 . ?
C1B C2B 1.370(6) . ?
C5B H5B 0.9300 . ?
C14B C13B 1.382(7) . ?
C14B H14B 0.9300 . ?
C13A H13A 0.9300 . ?
C13B H13B 0.9300 . ?
C2A C3A 1.383(7) . ?
C2A H2A 0.9300 . ?
C2B C3B 1.372(7) . ?
C2B H2B 0.9300 . ?
C17A H17A 0.9600 . ?
C17A H17B 0.9600 . ?
C17A H17C 0.9600 . ?
C16B H16D 0.9600 . ?
C16B H16E 0.9600 . ?
C16B H16F 0.9600 . ?
C3A H3A 0.9300 . ?
C3B H3B 0.9300 . ?
C17B H17D 0.9600 . ?
C17B H17E 0.9600 . ?
C17B H17F 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
C15A O3A C16A 117.7(3) . . ?
C15B O3B C16B 117.8(3) . . ?
C11A O2A C17A 118.0(3) . . ?
C11B O2B C17B 118.2(4) . . ?
O1A C9A C8A 120.4(3) . . ?
O1A C9A C10A 120.6(3) . . ?
C8A C9A C10A 119.1(3) . . ?
O1B C9B C8B 120.8(4) . . ?
O1B C9B C10B 120.5(3) . . ?
C8B C9B C10B 118.8(3) . . ?
O3A C15A C14A 125.1(4) . . ?
O3A C15A C10A 115.1(3) . . ?
C14A C15A C10A 119.9(4) . . ?
C11A C10A C15A 119.7(4) . . ?
C11A C10A C9A 120.6(3) . . ?
C15A C10A C9A 119.7(3) . . ?
C15B C10B C11B 120.0(4) . . ?
C15B C10B C9B 120.8(3) . . ?
C11B C10B C9B 119.1(3) . . ?
C1A C6A C5A 116.1(4) . . ?
C1A C6A C7A 123.2(4) . . ?
C5A C6A C7A 120.7(4) . . ?
C12B C11B O2B 125.4(4) . . ?
C12B C11B C10B 120.2(4) . . ?
O2B C11B C10B 114.4(3) . . ?
C7B C8B C9B 123.2(4) . . ?
C7B C8B H8B 118.4 . . ?
C9B C8B H8B 118.4 . . ?
O3B C15B C14B 125.8(4) . . ?
O3B C15B C10B 114.4(3) . . ?
C14B C15B C10B 119.8(4) . . ?
C5B C6B C1B 116.4(4) . . ?
C5B C6B C7B 121.2(4) . . ?
C1B C6B C7B 122.3(4) . . ?
C5A C4A C3A 117.4(4) . . ?
C5A C4A H4A 121.3 . . ?
C3A C4A H4A 121.3 . . ?
O2A C11A C10A 114.7(3) . . ?
O2A C11A C12A 124.5(4) . . ?
C10A C11A C12A 120.8(4) . . ?
C8A C7A C6A 126.5(4) . . ?
C8A C7A H7A 116.7 . . ?
C6A C7A H7A 116.7 . . ?
C7A C8A C9A 124.0(4) . . ?
C7A C8A H8A 118.0 . . ?
C9A C8A H8A 118.0 . . ?
C13A C14A C15A 118.8(4) . . ?
C13A C14A H14A 120.6 . . ?
C15A C14A H14A 120.6 . . ?
C2A C1A C6A 122.3(4) . . ?
C2A C1A Br1A 117.7(3) . . ?
C6A C1A Br1A 120.0(3) . . ?
C4A C5A C6A 123.5(4) . . ?
C4A C5A H5A 118.2 . . ?
C6A C5A H5A 118.2 . . ?
C8B C7B C6B 125.5(4) . . ?
C8B C7B H7B 117.3 . . ?
C6B C7B H7B 117.3 . . ?
C13B C12B C11B 119.1(4) . . ?
C13B C12B H12B 120.5 . . ?
C11B C12B H12B 120.5 . . ?
C13A C12A C11A 118.4(4) . . ?
C13A C12A H12A 120.8 . . ?
C11A C12A H12A 120.8 . . ?
O3A C16A H16A 109.5 . . ?
O3A C16A H16B 109.5 . . ?
H16A C16A H16B 109.5 . . ?
O3A C16A H16C 109.5 . . ?
H16A C16A H16C 109.5 . . ?
H16B C16A H16C 109.5 . . ?
C5B C4B C3B 120.0(5) . . ?
C5B C4B H4B 120.0 . . ?
C3B C4B H4B 120.0 . . ?
C2B C1B C6B 122.4(5) . . ?
C2B C1B Br1B 117.6(4) . . ?
C6B C1B Br1B 120.1(3) . . ?
C4B C5B C6B 122.0(5) . . ?
C4B C5B H5B 119.0 . . ?
C6B C5B H5B 119.0 . . ?
C13B C14B C15B 118.0(4) . . ?
C13B C14B H14B 121.0 . . ?
C15B C14B H14B 121.0 . . ?
C14A C13A C12A 122.4(4) . . ?
C14A C13A H13A 118.8 . . ?
C12A C13A H13A 118.8 . . ?
C12B C13B C14B 122.9(4) . . ?
C12B C13B H13B 118.5 . . ?
C14B C13B H13B 118.5 . . ?
C1A C2A C3A 119.0(4) . . ?
C1A C2A H2A 120.5 . . ?
C3A C2A H2A 120.5 . . ?
C1B C2B C3B 119.0(5) . . ?
C1B C2B H2B 120.5 . . ?
C3B C2B H2B 120.5 . . ?
O2A C17A H17A 109.5 . . ?
O2A C17A H17B 109.5 . . ?
H17A C17A H17B 109.5 . . ?
O2A C17A H17C 109.5 . . ?
H17A C17A H17C 109.5 . . ?
H17B C17A H17C 109.5 . . ?
O3B C16B H16D 109.5 . . ?
O3B C16B H16E 109.5 . . ?
H16D C16B H16E 109.5 . . ?
O3B C16B H16F 109.5 . . ?
H16D C16B H16F 109.5 . . ?
H16E C16B H16F 109.5 . . ?
C2A C3A C4A 121.5(4) . . ?
C2A C3A H3A 119.2 . . ?
C4A C3A H3A 119.2 . . ?
C4B C3B C2B 120.2(5) . . ?
C4B C3B H3B 119.9 . . ?
C2B C3B H3B 119.9 . . ?
O2B C17B H17D 109.5 . . ?
O2B C17B H17E 109.5 . . ?
H17D C17B H17E 109.5 . . ?
O2B C17B H17F 109.5 . . ?
H17D C17B H17F 109.5 . . ?
H17E C17B H17F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C16A O3A C15A C14A 12.3(6) . . . . ?
C16A O3A C15A C10A -167.5(3) . . . . ?
O3A C15A C10A C11A -179.6(3) . . . . ?
C14A C15A C10A C11A 0.6(6) . . . . ?
O3A C15A C10A C9A -0.7(5) . . . . ?
C14A C15A C10A C9A 179.5(3) . . . . ?
O1A C9A C10A C11A 81.8(5) . . . . ?
C8A C9A C10A C11A -97.9(4) . . . . ?
O1A C9A C10A C15A -97.1(4) . . . . ?
C8A C9A C10A C15A 83.2(4) . . . . ?
O1B C9B C10B C15B -92.7(4) . . . . ?
C8B C9B C10B C15B 86.5(4) . . . . ?
O1B C9B C10B C11B 85.5(5) . . . . ?
C8B C9B C10B C11B -95.3(4) . . . . ?
C17B O2B C11B C12B 2.1(6) . . . . ?
C17B O2B C11B C10B -178.3(3) . . . . ?
C15B C10B C11B C12B 0.0(6) . . . . ?
C9B C10B C11B C12B -178.2(3) . . . . ?
C15B C10B C11B O2B -179.6(3) . . . . ?
C9B C10B C11B O2B 2.2(5) . . . . ?
O1B C9B C8B C7B 167.8(4) . . . . ?
C10B C9B C8B C7B -11.4(5) . . . . ?
C16B O3B C15B C14B 4.7(6) . . . . ?
C16B O3B C15B C10B -175.9(4) . . . . ?
C11B C10B C15B O3B 179.7(3) . . . . ?
C9B C10B C15B O3B -2.1(5) . . . . ?
C11B C10B C15B C14B -0.8(6) . . . . ?
C9B C10B C15B C14B 177.3(4) . . . . ?
C17A O2A C11A C10A -177.2(4) . . . . ?
C17A O2A C11A C12A 4.4(6) . . . . ?
C15A C10A C11A O2A -179.6(3) . . . . ?
C9A C10A C11A O2A 1.5(5) . . . . ?
C15A C10A C11A C12A -1.1(6) . . . . ?
C9A C10A C11A C12A 180.0(4) . . . . ?
C1A C6A C7A C8A 149.6(4) . . . . ?
C5A C6A C7A C8A -30.8(6) . . . . ?
C6A C7A C8A C9A -179.6(4) . . . . ?
O1A C9A C8A C7A 169.4(4) . . . . ?
C10A C9A C8A C7A -11.0(6) . . . . ?
O3A C15A C14A C13A -179.4(4) . . . . ?
C10A C15A C14A C13A 0.4(6) . . . . ?
C5A C6A C1A C2A 0.1(6) . . . . ?
C7A C6A C1A C2A 179.8(4) . . . . ?
C5A C6A C1A Br1A 179.6(3) . . . . ?
C7A C6A C1A Br1A -0.8(5) . . . . ?
C3A C4A C5A C6A -4.0(7) . . . . ?
C1A C6A C5A C4A 2.1(6) . . . . ?
C7A C6A C5A C4A -177.6(4) . . . . ?
C9B C8B C7B C6B -177.9(3) . . . . ?
C5B C6B C7B C8B -34.5(6) . . . . ?
C1B C6B C7B C8B 147.8(4) . . . . ?
O2B C11B C12B C13B 180.0(4) . . . . ?
C10B C11B C12B C13B 0.5(6) . . . . ?
O2A C11A C12A C13A 179.0(4) . . . . ?
C10A C11A C12A C13A 0.7(6) . . . . ?
C5B C6B C1B C2B 0.7(6) . . . . ?
C7B C6B C1B C2B 178.5(4) . . . . ?
C5B C6B C1B Br1B 178.6(3) . . . . ?
C7B C6B C1B Br1B -3.5(5) . . . . ?
C3B C4B C5B C6B 0.5(7) . . . . ?
C1B C6B C5B C4B -1.2(6) . . . . ?
C7B C6B C5B C4B -179.1(4) . . . . ?
O3B C15B C14B C13B -179.4(4) . . . . ?
C10B C15B C14B C13B 1.2(6) . . . . ?
C15A C14A C13A C12A -0.8(7) . . . . ?
C11A C12A C13A C14A 0.3(7) . . . . ?
C11B C12B C13B C14B -0.1(7) . . . . ?
C15B C14B C13B C12B -0.8(6) . . . . ?
C6A C1A C2A C3A -0.2(7) . . . . ?
Br1A C1A C2A C3A -179.6(3) . . . . ?
C6B C1B C2B C3B 0.5(7) . . . . ?
Br1B C1B C2B C3B -177.5(4) . . . . ?
C1A C2A C3A C4A -1.9(7) . . . . ?
C5A C4A C3A C2A 3.9(7) . . . . ?
C5B C4B C3B C2B 0.7(7) . . . . ?
C1B C2B C3B C4B -1.2(8) . . . . ?

_refine_diff_density_max         0.331
_refine_diff_density_min         -0.448
_refine_diff_density_rms         0.059


loop_
_publcif_info_exptl_table_extra_item
sin_theta_over_lambda_max

loop_
_publcif_info_exptl_table_header_item
?



_publcif_funding_html            
;
;
####################################################################### 
# 
# 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_HK1
_database_code_depnum_ccdc_archive 'CCDC 2026829'
loop_
_audit_author_name
_audit_author_address
'M. Mahendra'
;University of Mysore
India
;

_audit_update_record             
;
2024-12-23 deposited with the CCDC.	2025-01-06 downloaded from the CCDC.
;
_publcif_datablock.id            {a4860fd5-941b-4a4e-b9d4-cf5543d51fb2}

# publcif _publ_body_element loop end

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            Chalcone
_chemical_melting_point          ?
_chemical_formula_moiety         'C17 H14 Cl2 O3'
_chemical_formula_sum            'C51 H42 Cl6 O9'
_chemical_formula_weight         1011.54

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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

_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, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   7.5983(11)
_cell_length_b                   15.380(2)
_cell_length_c                   81.835(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     9564(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9251
_cell_measurement_theta_min      4.322
_cell_measurement_theta_max      72.924

_exptl_crystal_description       Block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.405
_exptl_crystal_F_000             4176
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    3.747
_shelx_estimated_absorpt_T_min   0.399
_shelx_estimated_absorpt_T_max   0.603
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3994
_exptl_absorpt_correction_T_max  0.6034
_exptl_absorpt_process_details   
;
   SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            61036
_diffrn_reflns_av_unetI/netI     0.0538
_diffrn_reflns_av_R_equivalents  0.0798
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -101
_diffrn_reflns_limit_l_max       94
_diffrn_reflns_theta_min         4.322
_diffrn_reflns_theta_max         72.924
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measured_fraction_theta_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_point_group_measured_fraction_full 0.978
_reflns_number_total             9251
_reflns_number_gt                5355
_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-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Mercury 4.2.0 (Macrae, 2020)'
_computing_publication_material  
'SHELXT 2018/2 (Sheldrick, 2018), PLATON -200322 (Spek,1990)'
_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0439P)²+9.5478P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_extinction_coef       0.00025(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         9251
_refine_ls_number_parameters     602
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1417
_refine_ls_R_factor_gt           0.0904
_refine_ls_wR_factor_ref         0.1947
_refine_ls_wR_factor_gt          0.1729
_refine_ls_goodness_of_fit_ref   1.322
_refine_ls_restrained_S_all      1.322
_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
Cl2C Cl 0.24080(19) 0.75540(7) 0.60499(2) 0.0785(4) Uani 1 1 d . . . . .
Cl2B Cl 0.7164(2) 0.73471(8) 0.58259(2) 0.0816(4) Uani 1 1 d . . . . .
Cl1C Cl 0.02771(19) 0.44224(8) 0.58158(2) 0.0801(4) Uani 1 1 d . . . . .
Cl1A Cl 0.1584(2) 0.64232(8) 0.72830(2) 0.0888(5) Uani 1 1 d . . . . .
Cl1B Cl 0.5372(2) 0.40547(8) 0.56437(2) 0.0906(5) Uani 1 1 d . . . . .
Cl2A Cl 0.0653(2) 0.95391(9) 0.75838(2) 0.0936(5) Uani 1 1 d . . . . .
O2C O -0.1881(4) 0.41166(19) 0.63214(4) 0.0712(9) Uani 1 1 d . . . . .
O3C O 0.3197(4) 0.5553(2) 0.64958(4) 0.0764(10) Uani 1 1 d . . . . .
O1B O 0.6150(5) 0.5593(2) 0.51490(4) 0.0765(10) Uani 1 1 d . . . . .
O3A O 0.2338(5) 0.7832(2) 0.69149(4) 0.0785(10) Uani 1 1 d . . . . .
O1C O -0.1042(5) 0.6029(2) 0.64735(4) 0.0826(11) Uani 1 1 d . . . . .
O2B O 1.0129(4) 0.5714(2) 0.51918(5) 0.0831(10) Uani 1 1 d . . . . .
O1A O 0.1715(5) 1.0007(2) 0.69897(5) 0.0893(12) Uani 1 1 d . . . . .
O3B O 0.5629(5) 0.7644(2) 0.53237(5) 0.0877(11) Uani 1 1 d . . . . .
O2A O -0.2273(5) 0.9798(2) 0.69626(5) 0.0885(11) Uani 1 1 d . . . . .
C6C C 0.1295(5) 0.6003(3) 0.59252(5) 0.0513(10) Uani 1 1 d . . . . .
C10C C 0.0704(6) 0.4793(3) 0.64085(5) 0.0528(11) Uani 1 1 d . . . . .
C7C C 0.0976(6) 0.5661(3) 0.60894(5) 0.0544(11) Uani 1 1 d . . . . .
H7C H 0.137110 0.509820 0.610900 0.065 Uiso 1 1 calc R U . . .
C10B C 0.7945(6) 0.6722(3) 0.52525(5) 0.0563(11) Uani 1 1 d . . . . .
C8B C 0.6059(6) 0.5692(3) 0.54317(6) 0.0616(12) Uani 1 1 d . . . . .
H8B H 0.514717 0.528886 0.543625 0.074 Uiso 1 1 calc R U . . .
C9A C 0.1082(6) 0.9345(3) 0.70427(6) 0.0589(12) Uani 1 1 d . . . . .
C6B C 0.6222(5) 0.5711(3) 0.57385(6) 0.0543(11) Uani 1 1 d . . . . .
C9C C -0.0136(6) 0.5656(3) 0.63729(6) 0.0560(11) Uani 1 1 d . . . . .
C9B C 0.6673(6) 0.5974(3) 0.52702(6) 0.0559(11) Uani 1 1 d . . . . .
C10A C -0.0046(6) 0.8773(3) 0.69361(5) 0.0560(11) Uani 1 1 d . . . . .
C8C C 0.0193(6) 0.6056(3) 0.62131(6) 0.0605(12) Uani 1 1 d . . . . .
H8C H -0.017509 0.662645 0.619777 0.073 Uiso 1 1 calc R U . . .
C7B C 0.6720(6) 0.5974(3) 0.55706(6) 0.0563(11) Uani 1 1 d . . . . .
H7B H 0.760649 0.638856 0.556237 0.068 Uiso 1 1 calc R U . . .
C6A C 0.1115(6) 0.7961(3) 0.74379(6) 0.0573(11) Uani 1 1 d . . . . .
C7A C 0.0845(6) 0.8330(3) 0.72749(6) 0.0588(12) Uani 1 1 d . . . . .
H7A H 0.018358 0.798680 0.720433 0.071 Uiso 1 1 calc R U . . .
C11C C -0.0183(7) 0.4022(3) 0.63803(5) 0.0595(12) Uani 1 1 d . . . . .
C1C C 0.1019(6) 0.5472(3) 0.57868(6) 0.0592(12) Uani 1 1 d . . . . .
C15C C 0.2419(7) 0.4767(3) 0.64718(6) 0.0633(12) Uani 1 1 d . . . . .
C8A C 0.1392(6) 0.9072(3) 0.72126(6) 0.0641(13) Uani 1 1 d . . . . .
H8A H 0.201457 0.944762 0.728036 0.077 Uiso 1 1 calc R U . . .
C5C C 0.1911(6) 0.6844(3) 0.58910(6) 0.0600(12) Uani 1 1 d . . . . .
C11B C 0.9676(7) 0.6569(3) 0.52011(6) 0.0660(13) Uani 1 1 d . . . . .
C5B C 0.6427(6) 0.6305(3) 0.58674(6) 0.0594(12) Uani 1 1 d . . . . .
C15A C 0.0627(7) 0.7998(3) 0.68744(6) 0.0639(13) Uani 1 1 d . . . . .
C12C C 0.0627(7) 0.3224(3) 0.64084(6) 0.0690(14) Uani 1 1 d . . . . .
H12C H 0.004599 0.270551 0.638620 0.083 Uiso 1 1 calc R U . . .
C1B C 0.5610(6) 0.4895(3) 0.57854(6) 0.0629(12) Uani 1 1 d . . . . .
C15B C 0.7343(8) 0.7565(3) 0.52745(6) 0.0660(13) Uani 1 1 d . . . . .
C2C C 0.1300(6) 0.5765(3) 0.56292(6) 0.0699(14) Uani 1 1 d . . . . .
H2C H 0.107588 0.540282 0.554057 0.084 Uiso 1 1 calc R U . . .
C5A C 0.1030(6) 0.8434(3) 0.75844(6) 0.0663(13) Uani 1 1 d . . . . .
C11A C -0.1748(7) 0.9029(3) 0.68965(6) 0.0675(13) Uani 1 1 d . . . . .
C4B C 0.6032(6) 0.6099(3) 0.60275(6) 0.0708(13) Uani 1 1 d . . . . .
H4B H 0.617536 0.651155 0.610958 0.085 Uiso 1 1 calc R U . . .
C1A C 0.1391(7) 0.7073(3) 0.74556(6) 0.0662(13) Uani 1 1 d . . . . .
C13C C 0.2323(8) 0.3225(3) 0.64702(6) 0.0755(15) Uani 1 1 d . . . . .
H13C H 0.287266 0.269523 0.648988 0.091 Uiso 1 1 calc R U . . .
C4C C 0.2232(7) 0.7133(3) 0.57354(6) 0.0716(14) Uani 1 1 d . . . . .
H4C H 0.266378 0.769156 0.571791 0.086 Uiso 1 1 calc R U . . .
C14A C -0.0425(9) 0.7471(3) 0.67774(7) 0.0814(16) Uani 1 1 d . . . . .
H14A H 0.000039 0.694460 0.673790 0.098 Uiso 1 1 calc R U . . .
C3C C 0.1909(7) 0.6589(4) 0.56051(6) 0.0757(15) Uani 1 1 d . . . . .
H3C H 0.210836 0.678578 0.549927 0.091 Uiso 1 1 calc R U . . .
C3B C 0.5430(7) 0.5289(4) 0.60646(7) 0.0780(15) Uani 1 1 d . . . . .
H3B H 0.516864 0.514861 0.617239 0.094 Uiso 1 1 calc R U . . .
C13A C -0.2097(10) 0.7737(5) 0.67408(7) 0.094(2) Uani 1 1 d . . . . .
H13A H -0.279326 0.738316 0.667516 0.112 Uiso 1 1 calc R U . . .
C2B C 0.5207(7) 0.4682(3) 0.59448(7) 0.0758(15) Uani 1 1 d . . . . .
H2B H 0.478674 0.413035 0.597033 0.091 Uiso 1 1 calc R U . . .
C14C C 0.3221(7) 0.3976(4) 0.65035(6) 0.0756(14) Uani 1 1 d . . . . .
H14C H 0.435189 0.395492 0.654674 0.091 Uiso 1 1 calc R U . . .
C12B C 1.0768(8) 0.7269(4) 0.51667(7) 0.0879(18) Uani 1 1 d . . . . .
H12B H 1.191673 0.717570 0.513144 0.105 Uiso 1 1 calc R U . . .
C17C C -0.2793(8) 0.3352(3) 0.62738(7) 0.0853(16) Uani 1 1 d . . . . .
H17A H -0.218068 0.307924 0.618496 0.128 Uiso 1 1 calc R U . . .
H17B H -0.396313 0.350187 0.623972 0.128 Uiso 1 1 calc R U . . .
H17C H -0.285194 0.295824 0.636467 0.128 Uiso 1 1 calc R U . . .
C12A C -0.2790(8) 0.8507(5) 0.67973(7) 0.0904(18) Uani 1 1 d . . . . .
H12A H -0.392836 0.867447 0.676968 0.108 Uiso 1 1 calc R U . . .
C2A C 0.1574(8) 0.6669(4) 0.76038(7) 0.0843(16) Uani 1 1 d . . . . .
H2A H 0.177579 0.607340 0.760945 0.101 Uiso 1 1 calc R U . . .
C13B C 1.0142(11) 0.8092(4) 0.51850(7) 0.101(2) Uani 1 1 d . . . . .
H13B H 1.087117 0.855753 0.515926 0.121 Uiso 1 1 calc R U . . .
C4A C 0.1181(7) 0.8034(4) 0.77349(7) 0.0864(17) Uani 1 1 d . . . . .
H4A H 0.109634 0.836212 0.783010 0.104 Uiso 1 1 calc R U . . .
C16C C 0.4916(7) 0.5571(4) 0.65671(7) 0.0913(18) Uani 1 1 d . . . . .
H16A H 0.488032 0.530101 0.667281 0.137 Uiso 1 1 calc R U . . .
H16B H 0.529799 0.616321 0.657829 0.137 Uiso 1 1 calc R U . . .
H16C H 0.572280 0.526165 0.649810 0.137 Uiso 1 1 calc R U . . .
C14B C 0.8457(10) 0.8258(4) 0.52406(7) 0.0904(19) Uani 1 1 d . . . . .
H14B H 0.807393 0.882691 0.525509 0.109 Uiso 1 1 calc R U . . .
C3A C 0.1455(8) 0.7156(5) 0.77440(7) 0.0949(19) Uani 1 1 d . . . . .
H3A H 0.156143 0.688832 0.784546 0.114 Uiso 1 1 calc R U . . .
C16A C 0.3054(9) 0.7007(4) 0.68735(7) 0.103(2) Uani 1 1 d . . . . .
H16D H 0.235784 0.655623 0.692258 0.155 Uiso 1 1 calc R U . . .
H16E H 0.424145 0.696903 0.691305 0.155 Uiso 1 1 calc R U . . .
H16F H 0.304772 0.693801 0.675691 0.155 Uiso 1 1 calc R U . . .
C17B C 1.1859(7) 0.5508(5) 0.51359(8) 0.111(2) Uani 1 1 d . . . . .
H17D H 1.195382 0.489231 0.511920 0.166 Uiso 1 1 calc R U . . .
H17E H 1.270472 0.568943 0.521611 0.166 Uiso 1 1 calc R U . . .
H17F H 1.208127 0.580516 0.503480 0.166 Uiso 1 1 calc R U . . .
C16B C 0.4983(10) 0.8468(4) 0.53664(10) 0.134(3) Uani 1 1 d . . . . .
H16G H 0.566170 0.869798 0.545540 0.200 Uiso 1 1 calc R U . . .
H16H H 0.377279 0.841975 0.539880 0.200 Uiso 1 1 calc R U . . .
H16I H 0.507281 0.885101 0.527407 0.200 Uiso 1 1 calc R U . . .
C17A C -0.3995(9) 1.0116(5) 0.69250(9) 0.135(3) Uani 1 1 d . . . . .
H17G H -0.408660 1.021599 0.680950 0.202 Uiso 1 1 calc R U . . .
H17H H -0.419667 1.065067 0.698247 0.202 Uiso 1 1 calc R U . . .
H17I H -0.485682 0.969403 0.695769 0.202 Uiso 1 1 calc R U . . .


_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
Cl2C C5C 1.739(5) . ?
Cl2B C5B 1.731(5) . ?
Cl1C C1C 1.727(5) . ?
Cl1A C1A 1.736(5) . ?
Cl1B C1B 1.745(5) . ?
Cl2A C5A 1.723(5) . ?
O2C C11C 1.385(6) . ?
O2C C17C 1.419(5) . ?
O3C C15C 1.360(6) . ?
O3C C16C 1.431(6) . ?
O1B C9B 1.218(5) . ?
O3A C15A 1.366(6) . ?
O3A C16A 1.422(6) . ?
O1C C9C 1.217(5) . ?
O2B C11B 1.362(6) . ?
O2B C17B 1.427(6) . ?
O1A C9A 1.207(5) . ?
O3B C15B 1.369(6) . ?
O3B C16B 1.403(6) . ?
O2A C11A 1.361(6) . ?
O2A C17A 1.430(7) . ?
C6C C5C 1.403(6) . ?
C6C C1C 1.412(6) . ?
C6C C7C 1.463(6) . ?
C10C C11C 1.384(6) . ?
C10C C15C 1.403(6) . ?
C10C C9C 1.501(6) . ?
C7C C8C 1.322(6) . ?
C7C H7C 0.9300 . ?
C10B C15B 1.387(6) . ?
C10B C11B 1.401(7) . ?
C10B C9B 1.510(6) . ?
C8B C7B 1.316(6) . ?
C8B C9B 1.467(6) . ?
C8B H8B 0.9300 . ?
C9A C8A 1.472(6) . ?
C9A C10A 1.506(6) . ?
C6B C1B 1.392(6) . ?
C6B C5B 1.404(6) . ?
C6B C7B 1.482(6) . ?
C9C C8C 1.466(6) . ?
C10A C15A 1.391(6) . ?
C10A C11A 1.390(6) . ?
C8C H8C 0.9300 . ?
C7B H7B 0.9300 . ?
C6A C1A 1.389(6) . ?
C6A C5A 1.404(6) . ?
C6A C7A 1.464(6) . ?
C7A C8A 1.318(6) . ?
C7A H7A 0.9300 . ?
C11C C12C 1.392(6) . ?
C1C C2C 1.382(6) . ?
C15C C14C 1.386(7) . ?
C8A H8A 0.9300 . ?
C5C C4C 1.371(6) . ?
C11B C12B 1.387(7) . ?
C5B C4B 1.381(7) . ?
C15A C14A 1.388(7) . ?
C12C C13C 1.384(7) . ?
C12C H12C 0.9300 . ?
C1B C2B 1.379(7) . ?
C15B C14B 1.389(7) . ?
C2C C3C 1.364(7) . ?
C2C H2C 0.9300 . ?
C5A C4A 1.382(7) . ?
C11A C12A 1.389(7) . ?
C4B C3B 1.361(7) . ?
C4B H4B 0.9300 . ?
C1A C2A 1.370(7) . ?
C13C C14C 1.368(7) . ?
C13C H13C 0.9300 . ?
C4C C3C 1.378(7) . ?
C4C H4C 0.9300 . ?
C14A C13A 1.368(9) . ?
C14A H14A 0.9300 . ?
C3C H3C 0.9300 . ?
C3B C2B 1.365(7) . ?
C3B H3B 0.9300 . ?
C13A C12A 1.376(8) . ?
C13A H13A 0.9300 . ?
C2B H2B 0.9300 . ?
C14C H14C 0.9300 . ?
C12B C13B 1.361(9) . ?
C12B H12B 0.9300 . ?
C17C H17A 0.9600 . ?
C17C H17B 0.9600 . ?
C17C H17C 0.9600 . ?
C12A H12A 0.9300 . ?
C2A C3A 1.373(8) . ?
C2A H2A 0.9300 . ?
C13B C14B 1.383(9) . ?
C13B H13B 0.9300 . ?
C4A C3A 1.369(8) . ?
C4A H4A 0.9300 . ?
C16C H16A 0.9600 . ?
C16C H16B 0.9600 . ?
C16C H16C 0.9600 . ?
C14B H14B 0.9300 . ?
C3A H3A 0.9300 . ?
C16A H16D 0.9600 . ?
C16A H16E 0.9600 . ?
C16A H16F 0.9600 . ?
C17B H17D 0.9600 . ?
C17B H17E 0.9600 . ?
C17B H17F 0.9600 . ?
C16B H16G 0.9600 . ?
C16B H16H 0.9600 . ?
C16B H16I 0.9600 . ?
C17A H17G 0.9600 . ?
C17A H17H 0.9600 . ?
C17A H17I 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
C11C O2C C17C 117.6(4) . . ?
C15C O3C C16C 118.2(4) . . ?
C15A O3A C16A 118.3(4) . . ?
C11B O2B C17B 117.7(5) . . ?
C15B O3B C16B 119.1(5) . . ?
C11A O2A C17A 118.7(5) . . ?
C5C C6C C1C 115.0(4) . . ?
C5C C6C C7C 124.8(4) . . ?
C1C C6C C7C 120.2(4) . . ?
C11C C10C C15C 119.3(4) . . ?
C11C C10C C9C 121.2(4) . . ?
C15C C10C C9C 119.5(4) . . ?
C8C C7C C6C 127.8(4) . . ?
C8C C7C H7C 116.1 . . ?
C6C C7C H7C 116.1 . . ?
C15B C10B C11B 120.4(4) . . ?
C15B C10B C9B 119.3(4) . . ?
C11B C10B C9B 120.1(4) . . ?
C7B C8B C9B 124.0(4) . . ?
C7B C8B H8B 118.0 . . ?
C9B C8B H8B 118.0 . . ?
O1A C9A C8A 121.1(4) . . ?
O1A C9A C10A 120.8(4) . . ?
C8A C9A C10A 118.1(4) . . ?
C1B C6B C5B 114.6(4) . . ?
C1B C6B C7B 125.9(4) . . ?
C5B C6B C7B 119.4(4) . . ?
O1C C9C C8C 120.1(4) . . ?
O1C C9C C10C 121.8(4) . . ?
C8C C9C C10C 118.1(4) . . ?
O1B C9B C8B 119.2(4) . . ?
O1B C9B C10B 119.8(4) . . ?
C8B C9B C10B 121.0(4) . . ?
C15A C10A C11A 120.0(5) . . ?
C15A C10A C9A 120.1(4) . . ?
C11A C10A C9A 119.9(4) . . ?
C7C C8C C9C 124.6(4) . . ?
C7C C8C H8C 117.7 . . ?
C9C C8C H8C 117.7 . . ?
C8B C7B C6B 127.8(4) . . ?
C8B C7B H7B 116.1 . . ?
C6B C7B H7B 116.1 . . ?
C1A C6A C5A 115.3(4) . . ?
C1A C6A C7A 119.8(4) . . ?
C5A C6A C7A 124.8(4) . . ?
C8A C7A C6A 130.1(4) . . ?
C8A C7A H7A 114.9 . . ?
C6A C7A H7A 114.9 . . ?
C10C C11C O2C 115.0(4) . . ?
C10C C11C C12C 120.8(5) . . ?
O2C C11C C12C 124.2(4) . . ?
C2C C1C C6C 122.5(4) . . ?
C2C C1C Cl1C 118.9(4) . . ?
C6C C1C Cl1C 118.6(4) . . ?
O3C C15C C14C 124.3(5) . . ?
O3C C15C C10C 115.6(4) . . ?
C14C C15C C10C 120.2(5) . . ?
C7A C8A C9A 124.2(4) . . ?
C7A C8A H8A 117.9 . . ?
C9A C8A H8A 117.9 . . ?
C4C C5C C6C 123.0(4) . . ?
C4C C5C Cl2C 116.9(4) . . ?
C6C C5C Cl2C 120.1(4) . . ?
O2B C11B C12B 125.9(5) . . ?
O2B C11B C10B 114.6(4) . . ?
C12B C11B C10B 119.5(5) . . ?
C4B C5B C6B 122.6(4) . . ?
C4B C5B Cl2B 118.0(4) . . ?
C6B C5B Cl2B 119.4(4) . . ?
O3A C15A C14A 125.3(5) . . ?
O3A C15A C10A 115.0(4) . . ?
C14A C15A C10A 119.8(5) . . ?
C13C C12C C11C 118.1(5) . . ?
C13C C12C H12C 120.9 . . ?
C11C C12C H12C 120.9 . . ?
C2B C1B C6B 123.3(5) . . ?
C2B C1B Cl1B 115.4(4) . . ?
C6B C1B Cl1B 121.3(4) . . ?
O3B C15B C10B 115.8(4) . . ?
O3B C15B C14B 124.8(5) . . ?
C10B C15B C14B 119.4(6) . . ?
C3C C2C C1C 119.3(5) . . ?
C3C C2C H2C 120.3 . . ?
C1C C2C H2C 120.3 . . ?
C4A C5A C6A 121.8(5) . . ?
C4A C5A Cl2A 117.1(4) . . ?
C6A C5A Cl2A 121.1(4) . . ?
O2A C11A C12A 124.6(5) . . ?
O2A C11A C10A 115.2(5) . . ?
C12A C11A C10A 120.2(5) . . ?
C3B C4B C5B 119.6(5) . . ?
C3B C4B H4B 120.2 . . ?
C5B C4B H4B 120.2 . . ?
C2A C1A C6A 123.6(5) . . ?
C2A C1A Cl1A 116.8(4) . . ?
C6A C1A Cl1A 119.6(4) . . ?
C14C C13C C12C 122.5(5) . . ?
C14C C13C H13C 118.7 . . ?
C12C C13C H13C 118.7 . . ?
C5C C4C C3C 119.3(5) . . ?
C5C C4C H4C 120.3 . . ?
C3C C4C H4C 120.3 . . ?
C13A C14A C15A 119.0(6) . . ?
C13A C14A H14A 120.5 . . ?
C15A C14A H14A 120.5 . . ?
C2C C3C C4C 120.9(5) . . ?
C2C C3C H3C 119.5 . . ?
C4C C3C H3C 119.5 . . ?
C4B C3B C2B 120.6(5) . . ?
C4B C3B H3B 119.7 . . ?
C2B C3B H3B 119.7 . . ?
C14A C13A C12A 122.6(6) . . ?
C14A C13A H13A 118.7 . . ?
C12A C13A H13A 118.7 . . ?
C3B C2B C1B 119.3(5) . . ?
C3B C2B H2B 120.4 . . ?
C1B C2B H2B 120.4 . . ?
C13C C14C C15C 119.0(5) . . ?
C13C C14C H14C 120.5 . . ?
C15C C14C H14C 120.5 . . ?
C13B C12B C11B 119.3(6) . . ?
C13B C12B H12B 120.3 . . ?
C11B C12B H12B 120.3 . . ?
O2C C17C H17A 109.5 . . ?
O2C C17C H17B 109.5 . . ?
H17A C17C H17B 109.5 . . ?
O2C C17C H17C 109.5 . . ?
H17A C17C H17C 109.5 . . ?
H17B C17C H17C 109.5 . . ?
C13A C12A C11A 118.4(6) . . ?
C13A C12A H12A 120.8 . . ?
C11A C12A H12A 120.8 . . ?
C1A C2A C3A 119.1(5) . . ?
C1A C2A H2A 120.5 . . ?
C3A C2A H2A 120.5 . . ?
C12B C13B C14B 122.2(6) . . ?
C12B C13B H13B 118.9 . . ?
C14B C13B H13B 118.9 . . ?
C3A C4A C5A 120.0(5) . . ?
C3A C4A H4A 120.0 . . ?
C5A C4A H4A 120.0 . . ?
O3C C16C H16A 109.5 . . ?
O3C C16C H16B 109.5 . . ?
H16A C16C H16B 109.5 . . ?
O3C C16C H16C 109.5 . . ?
H16A C16C H16C 109.5 . . ?
H16B C16C H16C 109.5 . . ?
C13B C14B C15B 119.2(6) . . ?
C13B C14B H14B 120.4 . . ?
C15B C14B H14B 120.4 . . ?
C4A C3A C2A 120.2(6) . . ?
C4A C3A H3A 119.9 . . ?
C2A C3A H3A 119.9 . . ?
O3A C16A H16D 109.5 . . ?
O3A C16A H16E 109.5 . . ?
H16D C16A H16E 109.5 . . ?
O3A C16A H16F 109.5 . . ?
H16D C16A H16F 109.5 . . ?
H16E C16A H16F 109.5 . . ?
O2B C17B H17D 109.5 . . ?
O2B C17B H17E 109.5 . . ?
H17D C17B H17E 109.5 . . ?
O2B C17B H17F 109.5 . . ?
H17D C17B H17F 109.5 . . ?
H17E C17B H17F 109.5 . . ?
O3B C16B H16G 109.5 . . ?
O3B C16B H16H 109.5 . . ?
H16G C16B H16H 109.5 . . ?
O3B C16B H16I 109.5 . . ?
H16G C16B H16I 109.5 . . ?
H16H C16B H16I 109.5 . . ?
O2A C17A H17G 109.5 . . ?
O2A C17A H17H 109.5 . . ?
H17G C17A H17H 109.5 . . ?
O2A C17A H17I 109.5 . . ?
H17G C17A H17I 109.5 . . ?
H17H C17A H17I 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5C C6C C7C C8C 43.7(7) . . . . ?
C1C C6C C7C C8C -137.7(5) . . . . ?
C11C C10C C9C O1C 87.5(6) . . . . ?
C15C C10C C9C O1C -92.3(6) . . . . ?
C11C C10C C9C C8C -93.8(5) . . . . ?
C15C C10C C9C C8C 86.4(5) . . . . ?
C7B C8B C9B O1B 170.2(4) . . . . ?
C7B C8B C9B C10B -9.5(7) . . . . ?
C15B C10B C9B O1B 105.7(5) . . . . ?
C11B C10B C9B O1B -69.1(6) . . . . ?
C15B C10B C9B C8B -74.7(6) . . . . ?
C11B C10B C9B C8B 110.6(5) . . . . ?
O1A C9A C10A C15A 104.7(5) . . . . ?
C8A C9A C10A C15A -75.1(6) . . . . ?
O1A C9A C10A C11A -73.8(6) . . . . ?
C8A C9A C10A C11A 106.3(5) . . . . ?
C6C C7C C8C C9C 177.7(4) . . . . ?
O1C C9C C8C C7C -171.5(5) . . . . ?
C10C C9C C8C C7C 9.8(7) . . . . ?
C9B C8B C7B C6B -178.2(4) . . . . ?
C1B C6B C7B C8B 31.2(7) . . . . ?
C5B C6B C7B C8B -151.5(5) . . . . ?
C1A C6A C7A C8A -142.2(5) . . . . ?
C5A C6A C7A C8A 41.3(8) . . . . ?
C15C C10C C11C O2C 178.6(4) . . . . ?
C9C C10C C11C O2C -1.3(6) . . . . ?
C15C C10C C11C C12C -2.4(7) . . . . ?
C9C C10C C11C C12C 177.8(4) . . . . ?
C17C O2C C11C C10C 173.5(4) . . . . ?
C17C O2C C11C C12C -5.5(7) . . . . ?
C5C C6C C1C C2C -1.3(6) . . . . ?
C7C C6C C1C C2C 180.0(4) . . . . ?
C5C C6C C1C Cl1C 179.5(3) . . . . ?
C7C C6C C1C Cl1C 0.8(6) . . . . ?
C16C O3C C15C C14C -3.8(7) . . . . ?
C16C O3C C15C C10C 177.2(4) . . . . ?
C11C C10C C15C O3C 180.0(4) . . . . ?
C9C C10C C15C O3C -0.2(6) . . . . ?
C11C C10C C15C C14C 0.9(7) . . . . ?
C9C C10C C15C C14C -179.2(4) . . . . ?
C6A C7A C8A C9A 177.2(4) . . . . ?
O1A C9A C8A C7A -175.1(5) . . . . ?
C10A C9A C8A C7A 4.7(7) . . . . ?
C1C C6C C5C C4C -0.3(6) . . . . ?
C7C C6C C5C C4C 178.4(4) . . . . ?
C1C C6C C5C Cl2C -177.0(3) . . . . ?
C7C C6C C5C Cl2C 1.7(6) . . . . ?
C17B O2B C11B C12B -2.5(8) . . . . ?
C17B O2B C11B C10B 178.3(5) . . . . ?
C15B C10B C11B O2B 177.0(4) . . . . ?
C9B C10B C11B O2B -8.4(6) . . . . ?
C15B C10B C11B C12B -2.3(7) . . . . ?
C9B C10B C11B C12B 172.4(4) . . . . ?
C1B C6B C5B C4B -0.8(7) . . . . ?
C7B C6B C5B C4B -178.4(4) . . . . ?
C1B C6B C5B Cl2B -179.5(3) . . . . ?
C7B C6B C5B Cl2B 2.9(6) . . . . ?
C16A O3A C15A C14A -8.6(7) . . . . ?
C16A O3A C15A C10A 172.5(4) . . . . ?
C11A C10A C15A O3A 177.1(4) . . . . ?
C9A C10A C15A O3A -1.5(6) . . . . ?
C11A C10A C15A C14A -2.0(7) . . . . ?
C9A C10A C15A C14A 179.5(4) . . . . ?
C10C C11C C12C C13C 2.1(7) . . . . ?
O2C C11C C12C C13C -178.9(4) . . . . ?
C5B C6B C1B C2B 1.0(7) . . . . ?
C7B C6B C1B C2B 178.4(5) . . . . ?
C5B C6B C1B Cl1B -176.9(3) . . . . ?
C7B C6B C1B Cl1B 0.5(7) . . . . ?
C16B O3B C15B C10B 172.9(5) . . . . ?
C16B O3B C15B C14B -9.6(8) . . . . ?
C11B C10B C15B O3B 179.5(4) . . . . ?
C9B C10B C15B O3B 4.8(6) . . . . ?
C11B C10B C15B C14B 1.9(7) . . . . ?
C9B C10B C15B C14B -172.9(4) . . . . ?
C6C C1C C2C C3C 1.7(7) . . . . ?
Cl1C C1C C2C C3C -179.1(4) . . . . ?
C1A C6A C5A C4A -1.1(7) . . . . ?
C7A C6A C5A C4A 175.6(5) . . . . ?
C1A C6A C5A Cl2A -178.8(4) . . . . ?
C7A C6A C5A Cl2A -2.1(7) . . . . ?
C17A O2A C11A C12A -1.9(8) . . . . ?
C17A O2A C11A C10A 178.7(5) . . . . ?
C15A C10A C11A O2A -179.7(4) . . . . ?
C9A C10A C11A O2A -1.1(6) . . . . ?
C15A C10A C11A C12A 0.9(7) . . . . ?
C9A C10A C11A C12A 179.5(5) . . . . ?
C6B C5B C4B C3B 0.6(7) . . . . ?
Cl2B C5B C4B C3B 179.2(4) . . . . ?
C5A C6A C1A C2A -0.1(8) . . . . ?
C7A C6A C1A C2A -176.9(5) . . . . ?
C5A C6A C1A Cl1A -178.2(4) . . . . ?
C7A C6A C1A Cl1A 5.0(6) . . . . ?
C11C C12C C13C C14C -0.3(8) . . . . ?
C6C C5C C4C C3C 1.4(7) . . . . ?
Cl2C C5C C4C C3C 178.2(4) . . . . ?
O3A C15A C14A C13A -177.2(5) . . . . ?
C10A C15A C14A C13A 1.7(8) . . . . ?
C1C C2C C3C C4C -0.5(8) . . . . ?
C5C C4C C3C C2C -1.0(8) . . . . ?
C5B C4B C3B C2B -0.3(8) . . . . ?
C15A C14A C13A C12A -0.5(9) . . . . ?
C4B C3B C2B C1B 0.5(8) . . . . ?
C6B C1B C2B C3B -0.9(8) . . . . ?
Cl1B C1B C2B C3B 177.2(4) . . . . ?
C12C C13C C14C C15C -1.1(8) . . . . ?
O3C C15C C14C C13C -178.2(5) . . . . ?
C10C C15C C14C C13C 0.8(7) . . . . ?
O2B C11B C12B C13B -178.5(5) . . . . ?
C10B C11B C12B C13B 0.6(8) . . . . ?
C14A C13A C12A C11A -0.6(9) . . . . ?
O2A C11A C12A C13A -179.0(5) . . . . ?
C10A C11A C12A C13A 0.3(8) . . . . ?
C6A C1A C2A C3A 1.0(9) . . . . ?
Cl1A C1A C2A C3A 179.2(5) . . . . ?
C11B C12B C13B C14B 1.5(9) . . . . ?
C6A C5A C4A C3A 1.3(9) . . . . ?
Cl2A C5A C4A C3A 179.0(5) . . . . ?
C12B C13B C14B C15B -1.9(9) . . . . ?
O3B C15B C14B C13B -177.2(5) . . . . ?
C10B C15B C14B C13B 0.2(8) . . . . ?
C5A C4A C3A C2A -0.3(10) . . . . ?
C1A C2A C3A C4A -0.9(10) . . . . ?

_refine_diff_density_max         0.306
_refine_diff_density_min         -0.291
_refine_diff_density_rms         0.054


loop_
_publcif_info_exptl_table_extra_item
sin_theta_over_lambda_max

loop_
_publcif_info_exptl_table_header_item
?



_publcif_funding_html            
;
;
