# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 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. 
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data_c70sb3f7
_database_code_depnum_ccdc_archive 'CCDC 2161470'
loop_
_audit_author_name
_audit_author_address
'Sergey Troyanov' 'Moscow State University'
_audit_update_record             
;
2022-03-23 deposited with the CCDC.	2022-05-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C89 H26.41 Cl25.58 O2.42'
_chemical_formula_weight         2041.14

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'
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                   13.3880(10)
_cell_length_b                   14.0840(10)
_cell_length_c                   22.734(2)
_cell_angle_alpha                72.780(10)
_cell_angle_beta                 74.710(10)
_cell_angle_gamma                65.420(10)
_cell_volume                     3674.4(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    1500
_cell_measurement_theta_min      4
_cell_measurement_theta_max      30

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.845
_exptl_crystal_F_000             2030
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.030
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    1.527
_shelx_estimated_absorpt_T_min   0.970
_shelx_estimated_absorpt_T_max   0.990
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.8266
_diffrn_radiation_type           synchrotron
_diffrn_source                   'BL 14.2 PSF, BESSY, Berlin, Germany'
_diffrn_measurement_device_type  Pilatus2M
_diffrn_measurement_method       HPC
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            21417
_diffrn_reflns_av_unetI/netI     0.7192
_diffrn_reflns_av_R_equivalents  0.1751
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         1.892
_diffrn_reflns_theta_max         36.930
_diffrn_reflns_theta_full        29.450
_diffrn_measured_fraction_theta_max 0.602
_diffrn_measured_fraction_theta_full 0.799
_diffrn_reflns_Laue_measured_fraction_max 0.602
_diffrn_reflns_Laue_measured_fraction_full 0.799
_diffrn_reflns_point_group_measured_fraction_max 0.602
_diffrn_reflns_point_group_measured_fraction_full 0.799
_reflns_number_total             14265
_reflns_number_gt                2788
_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       XDS
_computing_cell_refinement       XDS
_computing_data_reduction        XDS
_computing_structure_solution    SHELXD
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_vrf_PLAT026_c70sb3f7            
;
PROBLEM: Ratio Observed / Unique Reflections (too) Low .. 20% Check
RESPONSE: Diffraction intensisties were really very weak.
;
_vrf_PLAT029_c70sb3f7            
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low . 0.799 Why?
RESPONSE: The use of a square detector and the presence of shadows on
the detector area might be responsible for a low completeness.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0770P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_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         14265
_refine_ls_number_parameters     1032
_refine_ls_number_restraints     734
_refine_ls_R_factor_all          0.4805
_refine_ls_R_factor_gt           0.1391
_refine_ls_wR_factor_ref         0.2568
_refine_ls_wR_factor_gt          0.1917
_refine_ls_goodness_of_fit_ref   0.801
_refine_ls_restrained_S_all      0.788
_refine_ls_shift/su_max          0.038
_refine_ls_shift/su_mean         0.002

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
Cl1 Cl -0.0386(4) 0.9402(3) 0.4164(2) 0.0752(15) Uani 1 1 d . . . . .
Cl2 Cl -0.0691(3) 1.1664(3) 0.3561(2) 0.0674(14) Uani 1 1 d . . . . .
Cl3 Cl -0.1310(3) 1.0616(3) 0.2588(2) 0.0674(14) Uani 1 1 d . . . . .
Cl4 Cl 0.1364(3) 0.6920(3) 0.4499(2) 0.0669(14) Uani 1 1 d . . . . .
Cl5 Cl 0.1648(4) 0.8769(3) 0.4821(2) 0.0732(15) Uani 1 1 d . . . . .
Cl6 Cl 0.1051(3) 1.1464(3) 0.4307(2) 0.0672(14) Uani 1 1 d . . . . .
Cl7 Cl 0.0921(3) 1.3262(3) 0.3020(2) 0.0673(14) Uani 1 1 d . . . . .
Cl8 Cl -0.0947(3) 1.0541(3) 0.1209(2) 0.0637(14) Uani 1 1 d . . . . .
Cl9 Cl -0.0512(3) 0.8221(3) 0.1937(2) 0.0695(15) Uani 1 1 d . . . . .
Cl10 Cl 0.3618(3) 0.5002(3) 0.3270(2) 0.0697(15) Uani 1 1 d . . . . .
Cl11 Cl 0.3782(4) 0.5603(3) 0.4429(2) 0.0791(16) Uani 1 1 d . . . . .
Cl12 Cl 0.5383(8) 0.6584(10) 0.4126(7) 0.068(4) Uani 0.61(2) 1 d D U P . .
Cl13 Cl 0.3214(4) 1.2450(3) 0.3536(2) 0.0706(14) Uani 1 1 d . . . . .
Cl14 Cl 0.3433(3) 1.3373(3) 0.2085(2) 0.0666(14) Uani 1 1 d . . . . .
Cl15 Cl 0.0670(3) 0.8233(3) 0.0555(2) 0.0690(14) Uani 1 1 d . . . . .
Cl16 Cl 0.1639(3) 0.5962(3) 0.1512(2) 0.0691(14) Uani 1 1 d . . . . .
Cl17 Cl 0.6365(4) 1.0107(3) 0.3312(2) 0.0784(15) Uani 1 1 d . . . . .
Cl18 Cl 0.5809(3) 1.2152(3) 0.2359(2) 0.0690(14) Uani 1 1 d . . . . .
Cl19 Cl 0.6171(3) 1.1764(3) 0.1059(2) 0.0688(14) Uani 1 1 d . . . . .
Cl20 Cl 0.7545(4) 0.9506(3) 0.0704(2) 0.0722(15) Uani 1 1 d . . . . .
Cl21 Cl 0.3268(3) 0.6215(3) 0.0193(2) 0.0697(14) Uani 1 1 d . . . . .
Cl22 Cl 0.5036(3) 0.4803(3) 0.1139(2) 0.0662(14) Uani 1 1 d . . . . .
Cl23 Cl 0.5862(3) 0.6413(3) -0.0031(2) 0.0610(13) Uani 1 1 d . . . . .
Cl24 Cl 0.7173(3) 0.5600(3) 0.1085(2) 0.0631(14) Uani 1 1 d . . . . .
Cl25 Cl 0.8112(3) 0.7183(3) 0.1502(2) 0.0667(14) Uani 1 1 d . . . . .
Cl26 Cl 0.7406(3) 0.7703(3) 0.0143(2) 0.0648(14) Uani 1 1 d . . . . .
O1 O 0.0825(8) 1.1163(8) 0.0626(5) 0.063(3) Uani 1 1 d . . . . .
H1 H 0.1308 1.1431 0.0436 0.095 Uiso 1 1 calc R U . . .
O2 O 0.6970(8) 0.7663(7) 0.3123(4) 0.057(3) Uani 1 1 d . . . . .
H2 H 0.6924 0.7088 0.3353 0.086 Uiso 1 1 calc R U . . .
O3 O 0.541(3) 0.671(4) 0.388(3) 0.09(2) Uani 0.39(2) 1 d D U P . .
C1 C 0.0852(13) 0.9475(12) 0.3646(7) 0.056(5) Uani 1 1 d . U . . .
C2 C 0.0720(13) 1.0756(12) 0.3346(8) 0.056(5) Uani 1 1 d . U . . .
C3 C 0.1022(14) 1.1032(12) 0.2638(9) 0.053(5) Uani 1 1 d . U . . .
C4 C 0.0738(11) 1.0752(12) 0.2189(9) 0.045(5) Uani 1 1 d . U . . .
C5 C 0.0053(12) 1.0111(11) 0.2251(7) 0.039(4) Uani 1 1 d . U . . .
C6 C 0.0721(13) 0.9062(12) 0.2592(8) 0.047(5) Uani 1 1 d . U . . .
C7 C 0.1072(13) 0.8843(13) 0.3160(8) 0.049(4) Uani 1 1 d . U . . .
C8 C 0.1867(13) 0.7845(13) 0.3333(8) 0.044(5) Uani 1 1 d . U . . .
C9 C 0.2205(12) 0.7545(12) 0.3928(7) 0.044(4) Uani 1 1 d . U . . .
C10 C 0.1896(13) 0.8731(13) 0.4041(7) 0.055(5) Uani 1 1 d . U . . .
C11 C 0.2889(16) 0.9068(14) 0.3745(8) 0.061(5) Uani 1 1 d . U . . .
C12 C 0.2654(12) 1.0197(13) 0.3585(7) 0.050(5) Uani 1 1 d . U . . .
C13 C 0.1520(13) 1.1065(12) 0.3596(7) 0.053(5) Uani 1 1 d . U . . .
C14 C 0.1878(13) 1.1905(11) 0.3024(8) 0.050(5) Uani 1 1 d . U . . .
C15 C 0.1743(16) 1.1541(13) 0.2507(9) 0.067(6) Uani 1 1 d . U . . .
C16 C 0.2487(13) 1.1495(11) 0.1941(8) 0.044(4) Uani 1 1 d . U . . .
C17 C 0.2356(13) 1.1086(11) 0.1486(7) 0.042(4) Uani 1 1 d . U . . .
C18 C 0.1379(15) 1.0847(12) 0.1605(9) 0.051(5) Uani 1 1 d . U . . .
C19 C 0.1199(14) 1.0396(13) 0.1174(8) 0.057(5) Uani 1 1 d . U . . .
C20 C 0.0270(13) 0.9882(13) 0.1563(8) 0.063(5) Uani 1 1 d . U . . .
C21 C 0.0668(13) 0.8642(13) 0.1700(8) 0.049(4) Uani 1 1 d . U . . .
C22 C 0.1225(13) 0.8297(14) 0.2256(8) 0.054(5) Uani 1 1 d . U . . .
C23 C 0.2136(14) 0.7351(13) 0.2366(9) 0.046(4) Uani 1 1 d . U . . .
C24 C 0.2406(14) 0.7161(13) 0.2920(10) 0.054(5) Uani 1 1 d . U . . .
C25 C 0.3488(13) 0.6354(11) 0.3196(8) 0.048(4) Uani 1 1 d . U . . .
C26 C 0.3445(14) 0.6701(12) 0.3798(7) 0.058(5) Uani 1 1 d . U . . .
C27 C 0.4388(14) 0.7208(13) 0.3609(8) 0.056(5) Uani 1 1 d D U . . .
C28 C 0.3999(16) 0.8395(13) 0.3554(7) 0.054(5) Uani 1 1 d . U . . .
C29 C 0.4826(14) 0.8793(13) 0.3285(8) 0.056(5) Uani 1 1 d . U . . .
C30 C 0.4577(13) 0.9890(13) 0.3177(7) 0.043(4) Uani 1 1 d . U . . .
C31 C 0.3500(13) 1.0539(14) 0.3315(7) 0.051(5) Uani 1 1 d . U . . .
C32 C 0.3099(13) 1.1741(13) 0.3050(8) 0.057(5) Uani 1 1 d . U . . .
C33 C 0.3807(14) 1.1967(12) 0.2358(8) 0.061(5) Uani 1 1 d . U . . .
C34 C 0.3589(13) 1.1553(11) 0.1887(8) 0.041(4) Uani 1 1 d . U . . .
C35 C 0.4467(13) 1.1028(12) 0.1495(8) 0.045(4) Uani 1 1 d . U . . .
C36 C 0.4370(14) 1.0451(12) 0.1134(7) 0.045(4) Uani 1 1 d . U . . .
C37 C 0.3350(14) 1.0501(12) 0.1085(7) 0.047(4) Uani 1 1 d . U . . .
C38 C 0.3330(12) 0.9685(11) 0.0818(7) 0.034(4) Uani 1 1 d . U . . .
C39 C 0.2268(12) 0.9566(11) 0.0917(6) 0.035(4) Uani 1 1 d . U . . .
C40 C 0.2294(12) 0.8655(13) 0.0810(7) 0.047(4) Uani 1 1 d . U . . .
C41 C 0.1398(13) 0.8131(12) 0.1129(8) 0.054(5) Uani 1 1 d . U . . .
C42 C 0.2282(13) 0.6894(12) 0.1334(8) 0.055(5) Uani 1 1 d . U . . .
C43 C 0.2842(14) 0.6810(12) 0.1848(9) 0.054(5) Uani 1 1 d . U . . .
C44 C 0.3975(15) 0.6428(11) 0.1736(8) 0.060(5) Uani 1 1 d . U . . .
C45 C 0.4640(13) 0.6591(11) 0.2080(8) 0.042(4) Uani 1 1 d . U . . .
C46 C 0.4456(14) 0.6571(11) 0.2711(8) 0.045(5) Uani 1 1 d . U . . .
C47 C 0.4899(14) 0.7105(13) 0.2926(9) 0.061(5) Uani 1 1 d . U . . .
C48 C 0.5626(12) 0.7576(12) 0.2553(8) 0.045(5) Uani 1 1 d . U . . .
C49 C 0.5955(14) 0.8282(14) 0.2845(8) 0.062(5) Uani 1 1 d . U . . .
C50 C 0.6062(13) 0.9343(13) 0.2422(8) 0.051(5) Uani 1 1 d . U . . .
C51 C 0.5528(13) 1.0214(13) 0.2786(7) 0.046(4) Uani 1 1 d . U . . .
C52 C 0.5131(13) 1.1325(13) 0.2320(9) 0.065(5) Uani 1 1 d . U . . .
C53 C 0.5530(12) 1.0950(13) 0.1653(8) 0.056(5) Uani 1 1 d . U . . .
C54 C 0.6185(11) 0.9701(12) 0.1813(7) 0.039(4) Uani 1 1 d . U . . .
C55 C 0.6418(14) 0.9199(12) 0.1263(8) 0.062(5) Uani 1 1 d . U . . .
C56 C 0.5394(13) 0.9562(13) 0.0987(7) 0.049(4) Uani 1 1 d . U . . .
C57 C 0.5334(13) 0.8837(12) 0.0732(7) 0.043(4) Uani 1 1 d . U . . .
C58 C 0.4353(13) 0.8858(11) 0.0633(7) 0.040(4) Uani 1 1 d . U . . .
C59 C 0.4268(12) 0.7968(13) 0.0547(7) 0.046(4) Uani 1 1 d . U . . .
C60 C 0.3289(12) 0.7850(13) 0.0599(7) 0.046(4) Uani 1 1 d . U . . .
C61 C 0.3319(14) 0.6748(13) 0.0803(8) 0.063(5) Uani 1 1 d . U . . .
C62 C 0.4412(13) 0.6162(12) 0.1101(8) 0.055(5) Uani 1 1 d . U . . .
C63 C 0.5184(14) 0.6860(12) 0.0676(7) 0.049(4) Uani 1 1 d . U . . .
C64 C 0.5961(12) 0.6847(13) 0.1044(9) 0.062(5) Uani 1 1 d . U . . .
C65 C 0.5504(13) 0.6930(12) 0.1715(8) 0.049(5) Uani 1 1 d . U . . .
C66 C 0.5926(12) 0.7516(11) 0.1954(9) 0.049(5) Uani 1 1 d . U . . .
C67 C 0.6686(12) 0.7922(11) 0.1406(8) 0.052(5) Uani 1 1 d . U . . .
C68 C 0.6354(13) 0.7805(14) 0.0823(8) 0.065(5) Uani 1 1 d . U . . .
C01 C 0.0212(16) 0.3839(13) 0.0983(12) 0.071(7) Uani 1 1 d . . . . .
C02 C -0.0068(17) 0.3806(15) 0.0458(12) 0.093(8) Uani 1 1 d . U . . .
H02 H 0.0328 0.4002 0.0058 0.111 Uiso 1 1 calc R U . . .
C03 C -0.0936(18) 0.3482(13) 0.0516(11) 0.083(7) Uani 1 1 d . U . . .
H03 H -0.1178 0.3492 0.0157 0.099 Uiso 1 1 calc R U . . .
C04 C -0.1444(19) 0.3146(15) 0.1101(14) 0.107(9) Uani 1 1 d . U . . .
H04 H -0.2010 0.2879 0.1142 0.129 Uiso 1 1 calc R U . . .
C05 C -0.117(2) 0.3180(17) 0.1620(11) 0.107(9) Uani 1 1 d . U . . .
H05 H -0.1549 0.2967 0.2022 0.129 Uiso 1 1 calc R U . . .
C06 C -0.034(2) 0.3528(15) 0.1551(13) 0.101(8) Uani 1 1 d . U . . .
H06 H -0.0131 0.3556 0.1913 0.121 Uiso 1 1 calc R U . . .
C07 C 0.1151(17) 0.4184(14) 0.0989(10) 0.139(10) Uani 1 1 d . . . . .
H07A H 0.1860 0.3575 0.0970 0.208 Uiso 1 1 calc R U . . .
H07B H 0.1006 0.4435 0.1372 0.208 Uiso 1 1 calc R U . . .
H07C H 0.1190 0.4763 0.0626 0.208 Uiso 1 1 calc R U . . .
C08 C 0.6813(14) 0.3674(13) 0.3650(12) 0.232(15) Uani 1 1 d G U . . .
C09 C 0.6870(13) 0.4132(16) 0.3016(11) 0.180(12) Uani 1 1 d G U . . .
H09 H 0.6499 0.3988 0.2769 0.216 Uiso 1 1 calc R U . . .
C010 C 0.7469(15) 0.4800(14) 0.2744(6) 0.167(12) Uani 1 1 d G U . . .
H010 H 0.7507 0.5113 0.2311 0.200 Uiso 1 1 calc R U . . .
C011 C 0.8011(12) 0.5010(11) 0.3107(11) 0.153(10) Uani 1 1 d G U . . .
H011 H 0.8420 0.5467 0.2921 0.184 Uiso 1 1 calc R U . . .
C012 C 0.7954(13) 0.4552(16) 0.3741(11) 0.204(14) Uani 1 1 d G U . . .
H012 H 0.8325 0.4696 0.3988 0.245 Uiso 1 1 calc R U . . .
C013 C 0.7356(17) 0.3884(14) 0.4013(7) 0.166(12) Uani 1 1 d G U . . .
H013 H 0.7317 0.3572 0.4446 0.199 Uiso 1 1 calc R U . . .
C014 C 0.612(2) 0.287(2) 0.3948(14) 0.260(15) Uani 1 1 d . U . . .
H01A H 0.5568 0.3041 0.3687 0.390 Uiso 1 1 calc R U . . .
H01B H 0.5744 0.2968 0.4370 0.390 Uiso 1 1 calc R U . . .
H01C H 0.6637 0.2132 0.3964 0.390 Uiso 1 1 calc R U . . .
C015 C 0.076(3) 0.411(3) 0.5257(9) 0.123(16) Uiso 0.5 1 d G . P A -1
C016 C 0.1240(19) 0.317(2) 0.5673(14) 0.143(18) Uiso 0.5 1 d G . P A -1
H016 H 0.1857 0.2603 0.5524 0.172 Uiso 0.5 1 calc R U P A -1
C017 C 0.082(2) 0.3066(15) 0.6307(13) 0.114(15) Uiso 0.5 1 d G . P A -1
H017 H 0.1145 0.2423 0.6591 0.137 Uiso 0.5 1 calc R U P A -1
C018 C -0.008(2) 0.390(2) 0.6525(9) 0.065(10) Uiso 0.5 1 d G . P A -1
H018 H -0.0373 0.3827 0.6958 0.078 Uiso 0.5 1 calc R U P A -1
C019 C -0.0562(17) 0.4841(17) 0.6109(13) 0.132(16) Uiso 0.5 1 d G . P A -1
H019 H -0.1178 0.5411 0.6258 0.158 Uiso 0.5 1 calc R U P A -1
C020 C -0.014(2) 0.4948(18) 0.5475(12) 0.121(15) Uiso 0.5 1 d G . P A -1
H020 H -0.0467 0.5592 0.5191 0.145 Uiso 0.5 1 calc R U P A -1
C021 C 0.158(5) 0.377(5) 0.478(3) 0.30(4) Uiso 0.5 1 d . . P A -1
H02A H 0.1258 0.3686 0.4463 0.448 Uiso 0.5 1 calc R U P A -1
H02B H 0.2137 0.3078 0.4937 0.448 Uiso 0.5 1 calc R U P A -1
H02C H 0.1944 0.4291 0.4583 0.448 Uiso 0.5 1 calc R U P A -1
C022 C 0.502(3) 0.103(3) 0.4999(15) 0.239(15) Uiso 1 1 d . . . . .
C023 C 0.399(4) 0.103(4) 0.5048(18) 0.096(14) Uiso 0.5 1 d . . P . .
C024 C 0.328(4) 1.011(3) 0.5118(18) 0.110(15) Uiso 0.5 1 d . . P . .
C025 C 0.310(5) 0.221(4) 0.522(2) 0.16(2) Uiso 0.5 1 d . . P . .
C026 C 0.428(3) 0.005(3) 0.4961(16) 0.076(12) Uiso 0.5 1 d . . P . .
C027 C 0.457(9) 0.228(8) 0.511(5) 0.41(6) Uiso 0.5 1 d . . P . .


_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
Cl1 C1 1.784(15) . ?
Cl2 C2 1.821(16) . ?
Cl3 C5 1.712(14) . ?
Cl4 C9 1.762(15) . ?
Cl5 C10 1.727(16) . ?
Cl6 C13 1.741(14) . ?
Cl7 C14 1.804(14) . ?
Cl8 C20 1.776(16) . ?
Cl9 C21 1.810(14) . ?
Cl10 C25 1.798(14) . ?
Cl11 C26 1.760(15) . ?
Cl12 O3 0.54(5) . ?
Cl12 C27 1.781(16) . ?
Cl13 C32 1.765(16) . ?
Cl14 C33 1.780(15) . ?
Cl15 C41 1.766(15) . ?
Cl16 C42 1.753(15) . ?
Cl17 C51 1.780(15) . ?
Cl18 C52 1.780(16) . ?
Cl19 C53 1.779(16) . ?
Cl20 C55 1.812(17) . ?
Cl21 C61 1.789(17) . ?
Cl22 C62 1.725(15) . ?
Cl23 C63 1.778(15) . ?
Cl24 C64 1.828(16) . ?
Cl25 C67 1.791(14) . ?
Cl26 C68 1.793(17) . ?
O1 C19 1.433(16) . ?
O2 C49 1.465(17) . ?
O3 C27 1.46(3) . ?
C1 C7 1.514(19) . ?
C1 C10 1.657(19) . ?
C1 C2 1.680(19) . ?
C2 C3 1.52(2) . ?
C2 C13 1.585(19) . ?
C3 C15 1.35(2) . ?
C3 C4 1.38(2) . ?
C4 C18 1.380(19) . ?
C4 C5 1.490(18) . ?
C5 C6 1.474(18) . ?
C5 C20 1.617(19) . ?
C6 C22 1.346(19) . ?
C6 C7 1.395(19) . ?
C7 C8 1.382(19) . ?
C8 C24 1.39(2) . ?
C8 C9 1.429(18) . ?
C9 C26 1.601(19) . ?
C9 C10 1.628(19) . ?
C10 C11 1.52(2) . ?
C11 C28 1.42(2) . ?
C11 C12 1.436(19) . ?
C12 C31 1.343(18) . ?
C12 C13 1.502(18) . ?
C13 C14 1.598(19) . ?
C14 C15 1.49(2) . ?
C14 C32 1.568(19) . ?
C15 C16 1.40(2) . ?
C16 C17 1.401(18) . ?
C16 C34 1.483(18) . ?
C17 C18 1.423(19) . ?
C17 C37 1.474(18) . ?
C18 C19 1.429(19) . ?
C19 C39 1.525(18) . ?
C19 C20 1.63(2) . ?
C20 C21 1.557(19) . ?
C21 C22 1.49(2) . ?
C21 C41 1.567(19) . ?
C22 C23 1.392(19) . ?
C23 C24 1.324(19) . ?
C23 C43 1.48(2) . ?
C24 C25 1.57(2) . ?
C25 C46 1.539(19) . ?
C25 C26 1.564(19) . ?
C26 C27 1.604(19) . ?
C27 C28 1.506(19) . ?
C27 C47 1.55(2) . ?
C28 C29 1.367(19) . ?
C29 C30 1.396(18) . ?
C29 C49 1.59(2) . ?
C30 C31 1.359(18) . ?
C30 C51 1.506(18) . ?
C31 C32 1.53(2) . ?
C32 C33 1.63(2) . ?
C33 C34 1.499(19) . ?
C33 C52 1.612(19) . ?
C34 C35 1.356(18) . ?
C35 C36 1.375(18) . ?
C35 C53 1.511(19) . ?
C36 C37 1.370(18) . ?
C36 C56 1.460(18) . ?
C37 C38 1.461(18) . ?
C38 C58 1.438(17) . ?
C38 C39 1.452(17) . ?
C39 C40 1.361(17) . ?
C40 C60 1.420(17) . ?
C40 C41 1.571(19) . ?
C41 C42 1.658(19) . ?
C42 C43 1.50(2) . ?
C42 C61 1.566(19) . ?
C43 C44 1.360(19) . ?
C44 C45 1.45(2) . ?
C44 C62 1.503(19) . ?
C45 C46 1.382(19) . ?
C45 C65 1.405(19) . ?
C46 C47 1.38(2) . ?
C47 C48 1.370(18) . ?
C48 C66 1.334(19) . ?
C48 C49 1.59(2) . ?
C49 C50 1.56(2) . ?
C50 C54 1.317(18) . ?
C50 C51 1.503(18) . ?
C51 C52 1.574(19) . ?
C52 C53 1.64(2) . ?
C53 C54 1.582(19) . ?
C54 C55 1.515(18) . ?
C55 C56 1.489(18) . ?
C55 C67 1.628(19) . ?
C56 C57 1.353(17) . ?
C57 C58 1.377(18) . ?
C57 C68 1.529(19) . ?
C58 C59 1.378(17) . ?
C59 C60 1.359(17) . ?
C59 C63 1.533(18) . ?
C60 C61 1.470(18) . ?
C61 C62 1.57(2) . ?
C62 C63 1.65(2) . ?
C63 C64 1.488(19) . ?
C64 C65 1.51(2) . ?
C64 C68 1.55(2) . ?
C65 C66 1.45(2) . ?
C66 C67 1.520(18) . ?
C67 C68 1.57(2) . ?
C01 C06 1.35(2) . ?
C01 C02 1.36(2) . ?
C01 C07 1.53(2) . ?
C02 C03 1.38(2) . ?
C03 C04 1.37(2) . ?
C04 C05 1.34(3) . ?
C05 C06 1.35(3) . ?
C08 C09 1.3900 . ?
C08 C013 1.3900 . ?
C08 C014 1.64(3) . ?
C09 C010 1.3900 . ?
C010 C011 1.3900 . ?
C011 C012 1.3900 . ?
C012 C013 1.3900 . ?
C015 C021 1.37(6) . ?
C015 C016 1.3900 . ?
C015 C020 1.3900 . ?
C016 C017 1.3900 . ?
C016 C021 1.97(7) . ?
C017 C018 1.3900 . ?
C018 C019 1.3900 . ?
C019 C020 1.3900 . ?
C022 C023 1.35(4) . ?
C022 C026 1.40(4) 2_656 ?
C022 C027 1.68(9) . ?
C023 C026 1.34(4) . ?
C023 C025 1.68(5) . ?
C023 C024 1.86(6) 1_545 ?
C024 C026 1.26(4) 1_565 ?
C024 C023 1.86(6) 1_565 ?
C025 C027 1.96(10) . ?
C026 C024 1.26(4) 1_545 ?
C026 C022 1.40(4) 2_656 ?
C026 C026 1.94(7) 2_656 ?

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
O3 Cl12 C27 46(4) . . ?
Cl12 O3 C27 119(6) . . ?
C7 C1 C10 102.1(13) . . ?
C7 C1 C2 113.9(12) . . ?
C10 C1 C2 116.2(13) . . ?
C7 C1 Cl1 107.2(11) . . ?
C10 C1 Cl1 106.5(10) . . ?
C2 C1 Cl1 110.3(11) . . ?
C3 C2 C13 104.4(13) . . ?
C3 C2 C1 114.6(13) . . ?
C13 C2 C1 111.5(13) . . ?
C3 C2 Cl2 107.7(11) . . ?
C13 C2 Cl2 106.7(10) . . ?
C1 C2 Cl2 111.4(10) . . ?
C15 C3 C4 123.4(19) . . ?
C15 C3 C2 107.2(17) . . ?
C4 C3 C2 129.2(16) . . ?
C18 C4 C3 115.8(16) . . ?
C18 C4 C5 111.6(16) . . ?
C3 C4 C5 130.7(17) . . ?
C6 C5 C4 101.3(12) . . ?
C6 C5 C20 101.5(14) . . ?
C4 C5 C20 104.7(13) . . ?
C6 C5 Cl3 115.0(11) . . ?
C4 C5 Cl3 116.2(12) . . ?
C20 C5 Cl3 116.1(10) . . ?
C22 C6 C7 116.7(16) . . ?
C22 C6 C5 114.8(17) . . ?
C7 C6 C5 127.0(17) . . ?
C8 C7 C6 116.7(15) . . ?
C8 C7 C1 107.8(17) . . ?
C6 C7 C1 135.3(17) . . ?
C7 C8 C24 121.2(17) . . ?
C7 C8 C9 119.4(18) . . ?
C24 C8 C9 119.2(16) . . ?
C8 C9 C26 101.5(12) . . ?
C8 C9 C10 99.0(12) . . ?
C26 C9 C10 124.7(13) . . ?
C8 C9 Cl4 110.7(11) . . ?
C26 C9 Cl4 110.3(10) . . ?
C10 C9 Cl4 109.2(10) . . ?
C11 C10 C9 108.3(13) . . ?
C11 C10 C1 109.8(12) . . ?
C9 C10 C1 102.5(12) . . ?
C11 C10 Cl5 106.1(12) . . ?
C9 C10 Cl5 113.2(10) . . ?
C1 C10 Cl5 116.8(12) . . ?
C28 C11 C12 116.6(17) . . ?
C28 C11 C10 127.0(16) . . ?
C12 C11 C10 116.1(15) . . ?
C31 C12 C11 118.5(15) . . ?
C31 C12 C13 114.6(15) . . ?
C11 C12 C13 126.1(15) . . ?
C12 C13 C2 110.2(13) . . ?
C12 C13 C14 95.8(12) . . ?
C2 C13 C14 104.6(13) . . ?
C12 C13 Cl6 111.2(12) . . ?
C2 C13 Cl6 117.9(12) . . ?
C14 C13 Cl6 114.8(11) . . ?
C15 C14 C32 115.8(14) . . ?
C15 C14 C13 98.3(14) . . ?
C32 C14 C13 107.4(13) . . ?
C15 C14 Cl7 108.9(11) . . ?
C32 C14 Cl7 113.0(11) . . ?
C13 C14 Cl7 112.6(10) . . ?
C3 C15 C16 118.1(19) . . ?
C3 C15 C14 117.8(18) . . ?
C16 C15 C14 122.6(19) . . ?
C17 C16 C15 120.2(16) . . ?
C17 C16 C34 116.8(16) . . ?
C15 C16 C34 120.4(16) . . ?
C16 C17 C18 116.2(15) . . ?
C16 C17 C37 119.3(15) . . ?
C18 C17 C37 119.0(15) . . ?
C4 C18 C17 122.7(15) . . ?
C4 C18 C19 115.3(17) . . ?
C17 C18 C19 119.7(17) . . ?
C18 C19 O1 113.3(14) . . ?
C18 C19 C39 112.3(15) . . ?
O1 C19 C39 103.5(13) . . ?
C18 C19 C20 105.0(15) . . ?
O1 C19 C20 110.8(14) . . ?
C39 C19 C20 112.1(13) . . ?
C21 C20 C5 102.2(13) . . ?
C21 C20 C19 116.2(12) . . ?
C5 C20 C19 103.2(13) . . ?
C21 C20 Cl8 113.3(12) . . ?
C5 C20 Cl8 112.0(11) . . ?
C19 C20 Cl8 109.3(12) . . ?
C22 C21 C20 103.2(13) . . ?
C22 C21 C41 115.2(14) . . ?
C20 C21 C41 114.4(14) . . ?
C22 C21 Cl9 107.1(11) . . ?
C20 C21 Cl9 110.6(11) . . ?
C41 C21 Cl9 106.3(10) . . ?
C6 C22 C23 128.5(18) . . ?
C6 C22 C21 108.3(15) . . ?
C23 C22 C21 123.1(18) . . ?
C24 C23 C22 111.9(16) . . ?
C24 C23 C43 125.7(17) . . ?
C22 C23 C43 120.8(17) . . ?
C23 C24 C8 123.9(17) . . ?
C23 C24 C25 130.6(18) . . ?
C8 C24 C25 104.0(16) . . ?
C46 C25 C26 107.7(14) . . ?
C46 C25 C24 105.1(13) . . ?
C26 C25 C24 106.2(13) . . ?
C46 C25 Cl10 109.0(10) . . ?
C26 C25 Cl10 117.9(11) . . ?
C24 C25 Cl10 110.2(11) . . ?
C25 C26 C9 104.7(12) . . ?
C25 C26 C27 104.2(13) . . ?
C9 C26 C27 114.0(13) . . ?
C25 C26 Cl11 112.0(11) . . ?
C9 C26 Cl11 112.9(11) . . ?
C27 C26 Cl11 108.7(10) . . ?
O3 C27 C28 108(3) . . ?
O3 C27 C47 99(3) . . ?
C28 C27 C47 101.7(13) . . ?
O3 C27 C26 123(3) . . ?
C28 C27 C26 116.9(15) . . ?
C47 C27 C26 105.2(14) . . ?
O3 C27 Cl12 15(2) . . ?
C28 C27 Cl12 107.0(12) . . ?
C47 C27 Cl12 113.5(14) . . ?
C26 C27 Cl12 112.3(10) . . ?
C29 C28 C11 121.7(16) . . ?
C29 C28 C27 113.1(17) . . ?
C11 C28 C27 125.1(17) . . ?
C28 C29 C30 119.6(16) . . ?
C28 C29 C49 127.8(16) . . ?
C30 C29 C49 108.7(16) . . ?
C31 C30 C29 118.5(16) . . ?
C31 C30 C51 127.3(16) . . ?
C29 C30 C51 112.7(15) . . ?
C12 C31 C30 124.6(17) . . ?
C12 C31 C32 112.4(15) . . ?
C30 C31 C32 121.8(16) . . ?
C31 C32 C14 97.2(13) . . ?
C31 C32 C33 108.8(12) . . ?
C14 C32 C33 112.0(13) . . ?
C31 C32 Cl13 112.3(12) . . ?
C14 C32 Cl13 115.1(11) . . ?
C33 C32 Cl13 110.6(12) . . ?
C34 C33 C52 99.8(13) . . ?
C34 C33 C32 113.7(14) . . ?
C52 C33 C32 113.9(13) . . ?
C34 C33 Cl14 107.3(11) . . ?
C52 C33 Cl14 113.3(11) . . ?
C32 C33 Cl14 108.5(11) . . ?
C35 C34 C16 119.5(15) . . ?
C35 C34 C33 118.6(15) . . ?
C16 C34 C33 120.5(16) . . ?
C34 C35 C36 122.2(16) . . ?
C34 C35 C53 109.1(15) . . ?
C36 C35 C53 126.8(15) . . ?
C37 C36 C35 121.3(16) . . ?
C37 C36 C56 121.9(15) . . ?
C35 C36 C56 114.0(16) . . ?
C36 C37 C38 117.3(15) . . ?
C36 C37 C17 118.7(16) . . ?
C38 C37 C17 120.4(14) . . ?
C58 C38 C39 120.9(14) . . ?
C58 C38 C37 120.0(14) . . ?
C39 C38 C37 116.7(14) . . ?
C40 C39 C38 116.7(14) . . ?
C40 C39 C19 122.7(15) . . ?
C38 C39 C19 120.5(14) . . ?
C39 C40 C60 123.4(15) . . ?
C39 C40 C41 124.7(14) . . ?
C60 C40 C41 107.9(14) . . ?
C21 C41 C40 108.9(12) . . ?
C21 C41 C42 113.3(14) . . ?
C40 C41 C42 96.9(11) . . ?
C21 C41 Cl15 115.9(11) . . ?
C40 C41 Cl15 108.6(11) . . ?
C42 C41 Cl15 111.4(11) . . ?
C43 C42 C61 97.8(14) . . ?
C43 C42 C41 110.6(12) . . ?
C61 C42 C41 106.1(13) . . ?
C43 C42 Cl16 113.3(12) . . ?
C61 C42 Cl16 116.6(12) . . ?
C41 C42 Cl16 111.5(10) . . ?
C44 C43 C23 125.2(17) . . ?
C44 C43 C42 116.1(17) . . ?
C23 C43 C42 117.4(15) . . ?
C43 C44 C45 123.3(17) . . ?
C43 C44 C62 111.0(17) . . ?
C45 C44 C62 122.8(17) . . ?
C46 C45 C65 115.9(16) . . ?
C46 C45 C44 128.2(18) . . ?
C65 C45 C44 115.5(16) . . ?
C47 C46 C45 120.2(17) . . ?
C47 C46 C25 110.2(16) . . ?
C45 C46 C25 126.2(17) . . ?
C48 C47 C46 123.1(19) . . ?
C48 C47 C27 124.3(18) . . ?
C46 C47 C27 112.3(16) . . ?
C66 C48 C47 118.8(18) . . ?
C66 C48 C49 123.4(16) . . ?
C47 C48 C49 117.5(17) . . ?
O2 C49 C50 108.3(13) . . ?
O2 C49 C29 118.5(13) . . ?
C50 C49 C29 97.9(14) . . ?
O2 C49 C48 112.1(13) . . ?
C50 C49 C48 118.1(14) . . ?
C29 C49 C48 101.5(13) . . ?
C54 C50 C51 113.6(15) . . ?
C54 C50 C49 132.6(16) . . ?
C51 C50 C49 109.8(14) . . ?
C50 C51 C30 98.5(12) . . ?
C50 C51 C52 109.0(14) . . ?
C30 C51 C52 112.9(13) . . ?
C50 C51 Cl17 112.8(11) . . ?
C30 C51 Cl17 106.7(11) . . ?
C52 C51 Cl17 115.7(11) . . ?
C51 C52 C33 117.0(13) . . ?
C51 C52 C53 100.9(14) . . ?
C33 C52 C53 104.5(13) . . ?
C51 C52 Cl18 110.7(11) . . ?
C33 C52 Cl18 111.1(12) . . ?
C53 C52 Cl18 112.0(11) . . ?
C35 C53 C54 102.4(12) . . ?
C35 C53 C52 103.8(12) . . ?
C54 C53 C52 105.5(13) . . ?
C35 C53 Cl19 111.7(11) . . ?
C54 C53 Cl19 119.1(11) . . ?
C52 C53 Cl19 112.8(12) . . ?
C50 C54 C55 133.7(16) . . ?
C50 C54 C53 110.1(13) . . ?
C55 C54 C53 111.8(13) . . ?
C56 C55 C54 111.0(14) . . ?
C56 C55 C67 97.2(13) . . ?
C54 C55 C67 117.7(14) . . ?
C56 C55 Cl20 112.7(12) . . ?
C54 C55 Cl20 108.5(11) . . ?
C67 C55 Cl20 109.5(11) . . ?
C57 C56 C36 118.2(15) . . ?
C57 C56 C55 114.7(15) . . ?
C36 C56 C55 124.4(15) . . ?
C56 C57 C58 123.6(16) . . ?
C56 C57 C68 109.7(14) . . ?
C58 C57 C68 122.3(14) . . ?
C59 C58 C57 121.7(15) . . ?
C59 C58 C38 116.8(15) . . ?
C57 C58 C38 118.5(14) . . ?
C60 C59 C58 124.3(15) . . ?
C60 C59 C63 109.0(14) . . ?
C58 C59 C63 121.5(14) . . ?
C59 C60 C40 117.8(15) . . ?
C59 C60 C61 115.8(14) . . ?
C40 C60 C61 116.6(15) . . ?
C60 C61 C42 100.0(13) . . ?
C60 C61 C62 101.4(14) . . ?
C42 C61 C62 109.4(14) . . ?
C60 C61 Cl21 113.8(12) . . ?
C42 C61 Cl21 114.8(13) . . ?
C62 C61 Cl21 115.6(12) . . ?
C44 C62 C61 100.1(13) . . ?
C44 C62 C63 110.1(14) . . ?
C61 C62 C63 101.9(12) . . ?
C44 C62 Cl22 112.4(11) . . ?
C61 C62 Cl22 115.9(13) . . ?
C63 C62 Cl22 114.9(10) . . ?
C64 C63 C59 111.3(13) . . ?
C64 C63 C62 110.9(13) . . ?
C59 C63 C62 99.6(12) . . ?
C64 C63 Cl23 113.5(13) . . ?
C59 C63 Cl23 110.4(11) . . ?
C62 C63 Cl23 110.3(11) . . ?
C63 C64 C65 116.4(13) . . ?
C63 C64 C68 115.7(15) . . ?
C65 C64 C68 98.9(15) . . ?
C63 C64 Cl24 111.0(12) . . ?
C65 C64 Cl24 104.3(12) . . ?
C68 C64 Cl24 109.4(10) . . ?
C45 C65 C66 120.1(16) . . ?
C45 C65 C64 124.4(16) . . ?
C66 C65 C64 115.1(15) . . ?
C48 C66 C65 119.6(15) . . ?
C48 C66 C67 134.5(17) . . ?
C65 C66 C67 105.9(16) . . ?
C66 C67 C68 103.4(14) . . ?
C66 C67 C55 115.3(13) . . ?
C68 C67 C55 102.2(13) . . ?
C66 C67 Cl25 110.2(11) . . ?
C68 C67 Cl25 115.2(11) . . ?
C55 C67 Cl25 110.3(10) . . ?
C57 C68 C64 108.5(13) . . ?
C57 C68 C67 99.8(13) . . ?
C64 C68 C67 106.9(14) . . ?
C57 C68 Cl26 112.7(12) . . ?
C64 C68 Cl26 113.0(13) . . ?
C67 C68 Cl26 115.1(11) . . ?
C06 C01 C02 120(2) . . ?
C06 C01 C07 115(3) . . ?
C02 C01 C07 124(2) . . ?
C01 C02 C03 119(2) . . ?
C04 C03 C02 119(2) . . ?
C05 C04 C03 122(3) . . ?
C04 C05 C06 118(3) . . ?
C05 C06 C01 122(3) . . ?
C09 C08 C013 120.0 . . ?
C09 C08 C014 118(2) . . ?
C013 C08 C014 122(2) . . ?
C010 C09 C08 120.0 . . ?
C09 C010 C011 120.0 . . ?
C012 C011 C010 120.0 . . ?
C013 C012 C011 120.0 . . ?
C012 C013 C08 120.0 . . ?
C021 C015 C016 91(4) . . ?
C021 C015 C020 148(4) . . ?
C016 C015 C020 120.0 . . ?
C017 C016 C015 120.0 . . ?
C017 C016 C021 163(2) . . ?
C015 C016 C021 44(2) . . ?
C016 C017 C018 120.0 . . ?
C019 C018 C017 120.0 . . ?
C018 C019 C020 120.0 . . ?
C019 C020 C015 120.0 . . ?
C015 C021 C016 45(2) . . ?
C023 C022 C026 105(4) . 2_656 ?
C023 C022 C027 95(5) . . ?
C026 C022 C027 156(5) 2_656 . ?
C026 C023 C022 99(4) . . ?
C026 C023 C025 155(4) . . ?
C022 C023 C025 106(5) . . ?
C026 C023 C024 42(2) . 1_545 ?
C022 C023 C024 140(4) . 1_545 ?
C025 C023 C024 113(4) . 1_545 ?
C026 C024 C023 46(2) 1_565 1_565 ?
C023 C025 C027 76(4) . . ?
C024 C026 C023 92(4) 1_545 . ?
C024 C026 C022 109(4) 1_545 2_656 ?
C023 C026 C022 153(4) . 2_656 ?
C024 C026 C026 159(4) 1_545 2_656 ?
C023 C026 C026 81(3) . 2_656 ?
C022 C026 C026 74(3) 2_656 2_656 ?
C022 C027 C025 83(5) . . ?

_refine_diff_density_max         0.484
_refine_diff_density_min         -0.438
_refine_diff_density_rms         0.102



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: toluene'
