# Electronic Supplementary Material (ESI) for RSC Mechanochemistry.
# 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_yagishita20170621
_database_code_depnum_ccdc_archive 'CCDC 2340176'
loop_
_audit_author_name
_audit_author_address
'Fumitoshi Yagishita'
;Tokushima University
Japan
;
_audit_update_record             
;
2024-03-14 deposited with the CCDC.	2024-06-10 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C30 H21 Cl2 I O2'
_chemical_formula_moiety         'C30 H21 Cl2 I O2'
_chemical_formula_weight         611.31
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
_space_group_IT_number           14
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 1/2-X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 -1/2+X,-1/2-Y,-1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   10.48395(19)
_cell_length_b                   10.77886(19)
_cell_length_c                   22.9750(4)
_cell_angle_alpha                90.0000
_cell_angle_beta                 102.103(7)
_cell_angle_gamma                90.0000
_cell_volume                     2538.58(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    28503
_cell_measurement_theta_min      3.94
_cell_measurement_theta_max      68.30
_cell_measurement_temperature    100
#------------------------------------------------------------------------------
_exptl_crystal_description       needle
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.360
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.100
_exptl_crystal_density_diffrn    1.599
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1216.00
_exptl_absorpt_coefficient_mu    12.052
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.083
_exptl_absorpt_correction_T_max  0.300

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      100
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            28360
_diffrn_reflns_av_R_equivalents  0.0573
_diffrn_reflns_theta_max         68.251
_diffrn_reflns_theta_min         3.936
_diffrn_reflns_theta_full        67.687
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             4636
_reflns_number_gt                4517
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0308
_refine_ls_R_factor_gt           0.0300
_refine_ls_wR_factor_ref         0.0787
_refine_ls_wR_factor_gt          0.0782
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         4636
_refine_ls_number_parameters     316
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0393P)²+2.9559P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.003
_refine_diff_density_max         0.73
_refine_diff_density_min         -0.56
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
O O 0.0492 0.0322
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cl Cl 0.3639 0.7018
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
I I -0.3257 6.8362
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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
I1 I 0.31291(2) 0.19512(2) 0.76571(2) 0.01967(8) Uani 1 1 d . . . . .
Cl1 Cl 0.36857(6) 0.16154(7) 1.02302(3) 0.02492(15) Uani 1 1 d . . . . .
Cl2 Cl -0.49682(7) -0.16607(9) 0.81573(4) 0.0399(2) Uani 1 1 d . . . . .
O2 O -0.24708(19) -0.27554(19) 0.61126(9) 0.0239(4) Uani 1 1 d . . . . .
O33 O 0.59519(19) 0.1254(2) 0.54323(9) 0.0259(4) Uani 1 1 d . . . . .
C3 C -0.1092(2) -0.1357(2) 0.67200(11) 0.0172(5) Uani 1 1 d . . . . .
H3 H -0.1627 -0.1436 0.7004 0.021 Uiso 1 1 calc R U . . .
C4 C -0.0595(3) -0.1934(3) 0.57688(12) 0.0224(6) Uani 1 1 d . . . . .
H4 H -0.0806 -0.2392 0.5408 0.027 Uiso 1 1 calc R U . . .
C5 C -0.2476(3) -0.3835(3) 0.57519(12) 0.0259(6) Uani 1 1 d . . . . .
H5A H -0.3300 -0.4283 0.5726 0.031 Uiso 1 1 calc R U . . .
H5B H -0.2386 -0.3588 0.5352 0.031 Uiso 1 1 calc R U . . .
H5C H -0.1747 -0.4375 0.5930 0.031 Uiso 1 1 calc R U . . .
C6 C 0.2935(3) 0.1558(3) 0.59447(12) 0.0225(6) Uani 1 1 d . . . . .
H6 H 0.2212 0.2108 0.5883 0.027 Uiso 1 1 calc R U . . .
C7 C 0.0486(3) -0.1166(3) 0.58799(11) 0.0212(6) Uani 1 1 d . . . . .
H7 H 0.1026 -0.1100 0.5597 0.025 Uiso 1 1 calc R U . . .
C8 C 0.2966(3) 0.0540(3) 0.63225(11) 0.0182(5) Uani 1 1 d . . . . .
C9 C -0.1374(3) -0.2032(2) 0.61900(12) 0.0179(6) Uani 1 1 d . . . . .
C10 C 0.1491(3) 0.1767(3) 0.93727(12) 0.0219(6) Uani 1 1 d . . . . .
H10 H 0.1210 0.2378 0.9616 0.026 Uiso 1 1 calc R U . . .
C11 C 0.1130(3) 0.0561(3) 0.84652(11) 0.0175(5) Uani 1 1 d . . . . .
C12 C 0.1899(2) 0.0291(3) 0.66434(11) 0.0181(5) Uani 1 1 d . . . . .
C13 C -0.0023(2) -0.0572(2) 0.68263(10) 0.0161(5) Uani 1 1 d . . . . .
C14 C 0.3120(3) 0.0298(3) 0.92061(12) 0.0218(6) Uani 1 1 d . . . . .
H14 H 0.3940 -0.0096 0.9340 0.026 Uiso 1 1 calc R U . . .
C15 C -0.1140(3) -0.1296(3) 0.82997(11) 0.0215(6) Uani 1 1 d . . . . .
H15 H -0.0371 -0.1716 0.8494 0.026 Uiso 1 1 calc R U . . .
C16 C 0.0274(2) 0.0187(2) 0.78925(11) 0.0164(5) Uani 1 1 d . . . . .
C17 C 0.0709(3) 0.1432(3) 0.88314(11) 0.0192(5) Uani 1 1 d . . . . .
H17 H -0.0126 0.1802 0.8708 0.023 Uiso 1 1 calc R U . . .
C18 C 0.5010(2) 0.0969(3) 0.57433(11) 0.0191(5) Uani 1 1 d . . . . .
C19 C 0.1826(2) 0.0651(3) 0.71967(11) 0.0174(5) Uani 1 1 d . . . . .
C20 C 0.2690(3) 0.1191(3) 0.95499(11) 0.0198(6) Uani 1 1 d . . . . .
C21 C 0.4034(3) -0.0239(3) 0.64031(12) 0.0238(6) Uani 1 1 d . . . . .
H21 H 0.4071 -0.0931 0.6663 0.029 Uiso 1 1 calc R U . . .
C22 C -0.2347(3) -0.1733(3) 0.83590(13) 0.0247(6) Uani 1 1 d . . . . .
H22 H -0.2414 -0.2457 0.8586 0.030 Uiso 1 1 calc R U . . .
C23 C -0.2172(3) 0.0387(3) 0.76917(11) 0.0215(6) Uani 1 1 d . . . . .
H23 H -0.2113 0.1112 0.7464 0.026 Uiso 1 1 calc R U . . .
C24 C 0.0778(2) -0.0497(2) 0.64035(11) 0.0173(5) Uani 1 1 d . . . . .
C25 C -0.3383(3) -0.0035(3) 0.77578(12) 0.0254(6) Uani 1 1 d . . . . .
H25 H -0.4155 0.0402 0.7582 0.031 Uiso 1 1 calc R U . . .
C26 C -0.1040(2) -0.0250(2) 0.79584(10) 0.0168(5) Uani 1 1 d . . . . .
C27 C 0.0643(2) 0.0143(2) 0.73649(11) 0.0152(5) Uani 1 1 d . . . . .
C28 C 0.3952(3) 0.1768(3) 0.56603(13) 0.0259(6) Uani 1 1 d . . . . .
H28 H 0.3925 0.2467 0.5406 0.031 Uiso 1 1 calc R U . . .
C29 C -0.3451(3) -0.1099(3) 0.80834(12) 0.0244(6) Uani 1 1 d . . . . .
C30 C 0.2334(3) -0.0015(3) 0.86619(11) 0.0200(6) Uani 1 1 d . . . . .
H30 H 0.2619 -0.0628 0.8421 0.024 Uiso 1 1 calc R U . . .
C31 C 0.7050(3) 0.0444(3) 0.55010(13) 0.0272(6) Uani 1 1 d . . . . .
H31A H 0.7650 0.0746 0.5258 0.033 Uiso 1 1 calc R U . . .
H31B H 0.7500 0.0424 0.5920 0.033 Uiso 1 1 calc R U . . .
H31C H 0.6754 -0.0393 0.5372 0.033 Uiso 1 1 calc R U . . .
C32 C 0.5058(3) -0.0041(3) 0.61152(12) 0.0225(6) Uani 1 1 d . . . . .
H32 H 0.5779 -0.0594 0.6174 0.027 Uiso 1 1 calc R U . . .


#==============================================================================
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    'SIR2004 (Burla, et al., 2005)'
_computing_structure_refinement  'SHELXL Version 2014/7 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.2.5 (Rigaku, 2017)'
_computing_molecular_graphics    'CrystalStructure 4.2.5'

#==============================================================================
# MOLECULAR GEOMETRY

_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
I1 C19 2.084(3) . ?
Cl1 C20 1.749(3) . ?
Cl2 C29 1.743(3) . ?
O2 C9 1.370(3) . ?
O2 C5 1.428(3) . ?
O33 C18 1.370(3) . ?
O33 C31 1.427(3) . ?
C3 C13 1.385(4) . ?
C3 C9 1.396(4) . ?
C3 H3 0.9500 . ?
C4 C7 1.383(4) . ?
C4 C9 1.395(4) . ?
C4 H4 0.9500 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C28 1.381(4) . ?
C6 C8 1.395(4) . ?
C6 H6 0.9500 . ?
C7 C24 1.381(4) . ?
C7 H7 0.9500 . ?
C8 C21 1.381(4) . ?
C8 C12 1.488(3) . ?
C10 C20 1.385(4) . ?
C10 C17 1.386(4) . ?
C10 H10 0.9500 . ?
C11 C17 1.392(4) . ?
C11 C30 1.395(4) . ?
C11 C16 1.485(3) . ?
C12 C19 1.346(4) . ?
C12 C24 1.461(4) . ?
C13 C24 1.413(3) . ?
C13 C27 1.500(3) . ?
C14 C20 1.380(4) . ?
C14 C30 1.387(4) . ?
C14 H14 0.9500 . ?
C15 C22 1.384(4) . ?
C15 C26 1.390(4) . ?
C15 H15 0.9500 . ?
C16 C27 1.348(3) . ?
C16 C26 1.493(3) . ?
C17 H17 0.9500 . ?
C18 C32 1.378(4) . ?
C18 C28 1.386(4) . ?
C19 C27 1.480(3) . ?
C21 C32 1.390(4) . ?
C21 H21 0.9500 . ?
C22 C29 1.379(4) . ?
C22 H22 0.9500 . ?
C23 C25 1.387(4) . ?
C23 C26 1.397(4) . ?
C23 H23 0.9500 . ?
C25 C29 1.379(4) . ?
C25 H25 0.9500 . ?
C28 H28 0.9500 . ?
C30 H30 0.9500 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32 0.9500 . ?

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
C9 O2 C5 116.1(2) . . ?
C18 O33 C31 117.3(2) . . ?
C13 C3 C9 119.2(2) . . ?
C13 C3 H3 120.4 . . ?
C9 C3 H3 120.4 . . ?
C7 C4 C9 119.6(2) . . ?
C7 C4 H4 120.2 . . ?
C9 C4 H4 120.2 . . ?
O2 C5 H5A 109.5 . . ?
O2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
O2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C28 C6 C8 120.3(3) . . ?
C28 C6 H6 119.9 . . ?
C8 C6 H6 119.9 . . ?
C24 C7 C4 119.8(2) . . ?
C24 C7 H7 120.1 . . ?
C4 C7 H7 120.1 . . ?
C21 C8 C6 118.3(2) . . ?
C21 C8 C12 119.8(2) . . ?
C6 C8 C12 121.9(2) . . ?
O2 C9 C4 123.4(2) . . ?
O2 C9 C3 115.4(2) . . ?
C4 C9 C3 121.2(2) . . ?
C20 C10 C17 118.4(3) . . ?
C20 C10 H10 120.8 . . ?
C17 C10 H10 120.8 . . ?
C17 C11 C30 119.0(2) . . ?
C17 C11 C16 120.7(2) . . ?
C30 C11 C16 120.2(2) . . ?
C19 C12 C24 108.8(2) . . ?
C19 C12 C8 127.9(2) . . ?
C24 C12 C8 123.1(2) . . ?
C3 C13 C24 119.3(2) . . ?
C3 C13 C27 132.7(2) . . ?
C24 C13 C27 107.3(2) . . ?
C20 C14 C30 118.8(2) . . ?
C20 C14 H14 120.6 . . ?
C30 C14 H14 120.6 . . ?
C22 C15 C26 120.7(3) . . ?
C22 C15 H15 119.7 . . ?
C26 C15 H15 119.7 . . ?
C27 C16 C11 124.9(2) . . ?
C27 C16 C26 121.7(2) . . ?
C11 C16 C26 113.3(2) . . ?
C10 C17 C11 121.0(2) . . ?
C10 C17 H17 119.5 . . ?
C11 C17 H17 119.5 . . ?
O33 C18 C32 124.3(2) . . ?
O33 C18 C28 115.6(2) . . ?
C32 C18 C28 120.0(2) . . ?
C12 C19 C27 110.9(2) . . ?
C12 C19 I1 120.78(19) . . ?
C27 C19 I1 127.76(18) . . ?
C14 C20 C10 122.0(2) . . ?
C14 C20 Cl1 119.2(2) . . ?
C10 C20 Cl1 118.7(2) . . ?
C8 C21 C32 121.9(3) . . ?
C8 C21 H21 119.1 . . ?
C32 C21 H21 119.1 . . ?
C29 C22 C15 118.9(3) . . ?
C29 C22 H22 120.5 . . ?
C15 C22 H22 120.5 . . ?
C25 C23 C26 120.3(3) . . ?
C25 C23 H23 119.9 . . ?
C26 C23 H23 119.9 . . ?
C7 C24 C13 120.9(2) . . ?
C7 C24 C12 130.2(2) . . ?
C13 C24 C12 108.7(2) . . ?
C29 C25 C23 119.0(3) . . ?
C29 C25 H25 120.5 . . ?
C23 C25 H25 120.5 . . ?
C15 C26 C23 119.2(2) . . ?
C15 C26 C16 119.5(2) . . ?
C23 C26 C16 121.2(2) . . ?
C16 C27 C19 129.5(2) . . ?
C16 C27 C13 126.0(2) . . ?
C19 C27 C13 104.2(2) . . ?
C6 C28 C18 120.5(3) . . ?
C6 C28 H28 119.7 . . ?
C18 C28 H28 119.7 . . ?
C22 C29 C25 121.8(3) . . ?
C22 C29 Cl2 118.6(2) . . ?
C25 C29 Cl2 119.6(2) . . ?
C14 C30 C11 120.7(2) . . ?
C14 C30 H30 119.7 . . ?
C11 C30 H30 119.7 . . ?
O33 C31 H31A 109.5 . . ?
O33 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
O33 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C18 C32 C21 119.0(3) . . ?
C18 C32 H32 120.5 . . ?
C21 C32 H32 120.5 . . ?

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
C9 C4 C7 C24 -0.6(4) . . . . ?
C28 C6 C8 C21 0.2(4) . . . . ?
C28 C6 C8 C12 179.1(3) . . . . ?
C5 O2 C9 C4 29.6(4) . . . . ?
C5 O2 C9 C3 -152.1(2) . . . . ?
C7 C4 C9 O2 179.1(3) . . . . ?
C7 C4 C9 C3 0.8(4) . . . . ?
C13 C3 C9 O2 -178.0(2) . . . . ?
C13 C3 C9 C4 0.4(4) . . . . ?
C21 C8 C12 C19 85.7(4) . . . . ?
C6 C8 C12 C19 -93.3(4) . . . . ?
C21 C8 C12 C24 -89.3(3) . . . . ?
C6 C8 C12 C24 91.8(3) . . . . ?
C9 C3 C13 C24 -1.7(4) . . . . ?
C9 C3 C13 C27 -171.0(3) . . . . ?
C17 C11 C16 C27 130.9(3) . . . . ?
C30 C11 C16 C27 -53.3(4) . . . . ?
C17 C11 C16 C26 -53.9(3) . . . . ?
C30 C11 C16 C26 121.9(3) . . . . ?
C20 C10 C17 C11 -1.7(4) . . . . ?
C30 C11 C17 C10 2.8(4) . . . . ?
C16 C11 C17 C10 178.6(3) . . . . ?
C31 O33 C18 C32 0.1(4) . . . . ?
C31 O33 C18 C28 -179.3(3) . . . . ?
C24 C12 C19 C27 -0.7(3) . . . . ?
C8 C12 C19 C27 -176.3(3) . . . . ?
C24 C12 C19 I1 -172.94(17) . . . . ?
C8 C12 C19 I1 11.5(4) . . . . ?
C30 C14 C20 C10 1.1(4) . . . . ?
C30 C14 C20 Cl1 -178.8(2) . . . . ?
C17 C10 C20 C14 -0.2(4) . . . . ?
C17 C10 C20 Cl1 179.6(2) . . . . ?
C6 C8 C21 C32 -0.7(4) . . . . ?
C12 C8 C21 C32 -179.7(3) . . . . ?
C26 C15 C22 C29 -1.2(4) . . . . ?
C4 C7 C24 C13 -0.8(4) . . . . ?
C4 C7 C24 C12 174.8(3) . . . . ?
C3 C13 C24 C7 2.0(4) . . . . ?
C27 C13 C24 C7 173.7(2) . . . . ?
C3 C13 C24 C12 -174.5(2) . . . . ?
C27 C13 C24 C12 -2.7(3) . . . . ?
C19 C12 C24 C7 -173.8(3) . . . . ?
C8 C12 C24 C7 2.0(4) . . . . ?
C19 C12 C24 C13 2.2(3) . . . . ?
C8 C12 C24 C13 178.0(2) . . . . ?
C26 C23 C25 C29 -0.9(4) . . . . ?
C22 C15 C26 C23 2.3(4) . . . . ?
C22 C15 C26 C16 -178.8(2) . . . . ?
C25 C23 C26 C15 -1.2(4) . . . . ?
C25 C23 C26 C16 179.9(2) . . . . ?
C27 C16 C26 C15 113.0(3) . . . . ?
C11 C16 C26 C15 -62.4(3) . . . . ?
C27 C16 C26 C23 -68.1(3) . . . . ?
C11 C16 C26 C23 116.5(3) . . . . ?
C11 C16 C27 C19 -12.6(5) . . . . ?
C26 C16 C27 C19 172.5(3) . . . . ?
C11 C16 C27 C13 160.3(3) . . . . ?
C26 C16 C27 C13 -14.5(4) . . . . ?
C12 C19 C27 C16 173.2(3) . . . . ?
I1 C19 C27 C16 -15.3(4) . . . . ?
C12 C19 C27 C13 -0.9(3) . . . . ?
I1 C19 C27 C13 170.62(18) . . . . ?
C3 C13 C27 C16 -2.0(5) . . . . ?
C24 C13 C27 C16 -172.2(3) . . . . ?
C3 C13 C27 C19 172.4(3) . . . . ?
C24 C13 C27 C19 2.2(3) . . . . ?
C8 C6 C28 C18 0.4(5) . . . . ?
O33 C18 C28 C6 179.0(3) . . . . ?
C32 C18 C28 C6 -0.4(4) . . . . ?
C15 C22 C29 C25 -0.9(4) . . . . ?
C15 C22 C29 Cl2 179.7(2) . . . . ?
C23 C25 C29 C22 1.9(4) . . . . ?
C23 C25 C29 Cl2 -178.6(2) . . . . ?
C20 C14 C30 C11 0.0(4) . . . . ?
C17 C11 C30 C14 -1.8(4) . . . . ?
C16 C11 C30 C14 -177.7(3) . . . . ?
O33 C18 C32 C21 -179.4(3) . . . . ?
C28 C18 C32 C21 -0.1(4) . . . . ?
C8 C21 C32 C18 0.6(4) . . . . ?

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.





#==============================================================================
#     End of CIF
#==============================================================================
