# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_TedBr2
_database_code_depnum_ccdc_archive 'CCDC 1570290'
_audit_update_record             
;
2017-08-22 deposited with the CCDC.
2017-09-27 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C44 H58 Br2 S4'
_chemical_formula_sum            'C44 H58 Br2 S4'
_chemical_formula_weight         874.96

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'
S S 0.1246 0.1234 '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      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                   12.463(2)
_cell_length_b                   13.493(3)
_cell_length_c                   15.328(3)
_cell_angle_alpha                64.971(5)
_cell_angle_beta                 73.140(5)
_cell_angle_gamma                82.198(6)
_cell_volume                     2234.9(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    16515
_cell_measurement_theta_min      3.04
_cell_measurement_theta_max      26.48

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.800
_exptl_crystal_size_mid          0.290
_exptl_crystal_size_min          0.100
_exptl_crystal_density_diffrn    1.300
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             912.00
_exptl_absorpt_coefficient_mu    2.034
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.541
_exptl_absorpt_correction_T_max  0.816
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed X-ray tube'
_diffrn_measurement_device_type  'Rigaku XtaLAB mini'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 6.849
_diffrn_reflns_number            21589
_diffrn_reflns_av_unetI/netI     0.0590
_diffrn_reflns_av_R_equivalents  0.0476
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.037
_diffrn_reflns_theta_max         26.373
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             9121
_reflns_number_gt                6047
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0600P)²+1.1662P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9121
_refine_ls_number_parameters     606
_refine_ls_number_restraints     144
_refine_ls_R_factor_all          0.0892
_refine_ls_R_factor_gt           0.0543
_refine_ls_wR_factor_ref         0.1433
_refine_ls_wR_factor_gt          0.1248
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.000
_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
Br1 Br -0.47348(4) 0.60195(5) -0.45039(3) 0.07957(19) Uani 1 1 d . . . . .
Br2 Br 0.04546(5) 0.00406(4) 0.18725(3) 0.07371(18) Uani 1 1 d . . . . .
S1 S -0.33387(8) 0.51019(9) -0.29323(7) 0.0545(3) Uani 1 1 d . . . . .
S2 S -0.13907(8) 0.48457(8) -0.11674(6) 0.0460(2) Uani 1 1 d . . . . .
S3 S -0.03545(9) 0.14894(8) -0.00389(7) 0.0527(3) Uani 1 1 d . . . . .
S4 S -0.03827(8) 0.34791(8) -0.28841(6) 0.0474(2) Uani 1 1 d . . . . .
C1 C -0.3832(3) 0.6241(4) -0.3805(3) 0.0576(11) Uani 1 1 d . . . . .
C2 C -0.3502(3) 0.7210(4) -0.3910(3) 0.0641(11) Uani 1 1 d . . . . .
H2 H -0.369342 0.790700 -0.435999 0.077 Uiso 1 1 calc R U . . .
C3 C -0.2826(3) 0.7032(3) -0.3249(3) 0.0550(10) Uani 1 1 d D . . . .
C4 C -0.2666(3) 0.5942(3) -0.2689(3) 0.0476(9) Uani 1 1 d . . . . .
C5 C -0.1966(3) 0.5853(3) -0.2046(2) 0.0434(8) Uani 1 1 d . . . . .
C6 C -0.1700(3) 0.6883(3) -0.2217(3) 0.0517(9) Uani 1 1 d D . . . .
C7 C -0.1019(3) 0.6874(3) -0.1617(3) 0.0517(9) Uani 1 1 d . . . . .
H7 H -0.075561 0.751422 -0.163817 0.062 Uiso 1 1 calc R U . . .
C8 C -0.0783(3) 0.5827(3) -0.1000(2) 0.0429(8) Uani 1 1 d . . . . .
C9 C -0.0123(3) 0.5513(3) -0.0289(2) 0.0428(8) Uani 1 1 d . . . . .
H9 H 0.016390 0.608771 -0.022261 0.051 Uiso 1 1 calc R U . . .
C10 C -0.2150(6) 0.7767(5) -0.3066(5) 0.0560(16) Uani 0.767(4) 1 d D . P A 1
C11 C -0.1200(7) 0.8376(8) -0.3966(9) 0.066(2) Uani 0.767(4) 1 d D . P A 1
H11A H -0.153572 0.890480 -0.450141 0.079 Uiso 0.767(4) 1 calc R U P A 1
H11B H -0.079642 0.880176 -0.377290 0.079 Uiso 0.767(4) 1 calc R U P A 1
C12 C -0.0352(12) 0.7674(8) -0.4391(13) 0.073(3) Uani 0.767(4) 1 d D . P A 1
H12A H -0.002994 0.712731 -0.385344 0.088 Uiso 0.767(4) 1 calc R U P A 1
H12B H -0.074517 0.726993 -0.461301 0.088 Uiso 0.767(4) 1 calc R U P A 1
C13 C 0.0595(7) 0.8304(6) -0.5255(7) 0.076(2) Uani 0.767(4) 1 d D . P A 1
H13A H 0.029720 0.872387 -0.584483 0.092 Uiso 0.767(4) 1 calc R U P A 1
H13B H 0.087490 0.883590 -0.508711 0.092 Uiso 0.767(4) 1 calc R U P A 1
C14 C 0.1557(7) 0.7606(6) -0.5526(5) 0.0715(19) Uani 0.767(4) 1 d D . P A 1
H14A H 0.127104 0.707460 -0.569050 0.086 Uiso 0.767(4) 1 calc R U P A 1
H14B H 0.184580 0.718302 -0.493116 0.086 Uiso 0.767(4) 1 calc R U P A 1
C15 C 0.2519(6) 0.8195(6) -0.6378(6) 0.098(2) Uani 0.767(4) 1 d D . P A 1
H15A H 0.276147 0.877324 -0.624221 0.118 Uiso 0.767(4) 1 calc R U P A 1
H15B H 0.224702 0.856185 -0.698746 0.118 Uiso 0.767(4) 1 calc R U P A 1
C16 C 0.3521(7) 0.7498(7) -0.6584(6) 0.101(2) Uani 0.767(4) 1 d D . P A 1
H16A H 0.410070 0.795514 -0.715038 0.151 Uiso 0.767(4) 1 calc R U P A 1
H16B H 0.381702 0.714675 -0.599421 0.151 Uiso 0.767(4) 1 calc R U P A 1
H16C H 0.330120 0.693481 -0.674144 0.151 Uiso 0.767(4) 1 calc R U P A 1
C17 C -0.2881(5) 0.8624(4) -0.2685(4) 0.0587(15) Uani 0.767(4) 1 d D . P A 1
H17A H -0.237841 0.904864 -0.258044 0.070 Uiso 0.767(4) 1 calc R U P A 1
H17B H -0.323292 0.914213 -0.321346 0.070 Uiso 0.767(4) 1 calc R U P A 1
C18 C -0.3802(5) 0.8129(5) -0.1721(5) 0.0787(18) Uani 0.767(4) 1 d D . P A 1
H18A H -0.436714 0.779184 -0.184637 0.094 Uiso 0.767(4) 1 calc R U P A 1
H18B H -0.347022 0.754414 -0.121214 0.094 Uiso 0.767(4) 1 calc R U P A 1
C19 C -0.4380(10) 0.8972(8) -0.1317(7) 0.097(3) Uani 0.767(4) 1 d D . P A 1
H19A H -0.478288 0.952806 -0.178420 0.117 Uiso 0.767(4) 1 calc R U P A 1
H19B H -0.382738 0.934450 -0.121172 0.117 Uiso 0.767(4) 1 calc R U P A 1
C20 C -0.5218(8) 0.8313(8) -0.0308(8) 0.130(3) Uani 0.767(4) 1 d D . P A 1
H20A H -0.546000 0.767644 -0.036272 0.156 Uiso 0.767(4) 1 calc R U P A 1
H20B H -0.480173 0.802104 0.021226 0.156 Uiso 0.767(4) 1 calc R U P A 1
C21 C -0.6212(9) 0.8863(9) 0.0042(9) 0.150(4) Uani 0.767(4) 1 d D . P A 1
H21A H -0.658692 0.925439 -0.050250 0.180 Uiso 0.767(4) 1 calc R U P A 1
H21B H -0.599795 0.941045 0.023036 0.180 Uiso 0.767(4) 1 calc R U P A 1
C22 C -0.7040(16) 0.804(3) 0.0954(13) 0.160(7) Uani 0.767(4) 1 d D . P A 1
H22A H -0.770622 0.844045 0.117440 0.240 Uiso 0.767(4) 1 calc R U P A 1
H22B H -0.726336 0.750736 0.076549 0.240 Uiso 0.767(4) 1 calc R U P A 1
H22C H -0.667490 0.766329 0.149772 0.240 Uiso 0.767(4) 1 calc R U P A 1
C10' C -0.2363(18) 0.7753(14) -0.2897(17) 0.0560(16) Uani 0.233(4) 1 d D . P A
5
C11' C -0.154(3) 0.847(3) -0.386(3) 0.066(2) Uani 0.233(4) 1 d D . P A 5
H11C H -0.196948 0.890364 -0.435759 0.079 Uiso 0.233(4) 1 calc R U P A 5
H11D H -0.120937 0.899829 -0.371796 0.079 Uiso 0.233(4) 1 calc R U P A 5
C12' C -0.061(4) 0.785(3) -0.430(5) 0.073(3) Uani 0.233(4) 1 d D . P A 5
H12C H -0.092209 0.743172 -0.456349 0.088 Uiso 0.233(4) 1 calc R U P A 5
H12D H -0.025459 0.733216 -0.377898 0.088 Uiso 0.233(4) 1 calc R U P A 5
C13' C 0.026(2) 0.864(2) -0.514(3) 0.076(2) Uani 0.233(4) 1 d D . P A 5
H13C H -0.012655 0.919690 -0.561579 0.092 Uiso 0.233(4) 1 calc R U P A 5
H13D H 0.059468 0.901462 -0.485182 0.092 Uiso 0.233(4) 1 calc R U P A 5
C14' C 0.117(2) 0.8142(19) -0.5687(16) 0.0715(19) Uani 0.233(4) 1 d D . P A 5
H14C H 0.171329 0.872765 -0.615234 0.086 Uiso 0.233(4) 1 calc R U P A 5
H14D H 0.084312 0.793384 -0.610121 0.086 Uiso 0.233(4) 1 calc R U P A 5
C15' C 0.182(2) 0.718(2) -0.5163(19) 0.098(2) Uani 0.233(4) 1 d D . P A 5
H15C H 0.133475 0.653435 -0.481987 0.118 Uiso 0.233(4) 1 calc R U P A 5
H15D H 0.203354 0.731347 -0.464645 0.118 Uiso 0.233(4) 1 calc R U P A 5
C16' C 0.2886(19) 0.693(2) -0.585(2) 0.101(2) Uani 0.233(4) 1 d D . P A 5
H16D H 0.327044 0.628704 -0.544746 0.151 Uiso 0.233(4) 1 calc R U P A 5
H16E H 0.268488 0.677763 -0.634921 0.151 Uiso 0.233(4) 1 calc R U P A 5
H16F H 0.338470 0.755789 -0.617554 0.151 Uiso 0.233(4) 1 calc R U P A 5
C17' C -0.3478(17) 0.8171(16) -0.2393(16) 0.0587(15) Uani 0.233(4) 1 d D . P A
5
H17C H -0.385704 0.867520 -0.290631 0.070 Uiso 0.233(4) 1 calc R U P A 5
H17D H -0.397894 0.754625 -0.193588 0.070 Uiso 0.233(4) 1 calc R U P A 5
C18' C -0.3262(17) 0.8759(18) -0.1816(16) 0.0787(18) Uani 0.233(4) 1 d D . P A
5
H18C H -0.266381 0.930362 -0.223664 0.094 Uiso 0.233(4) 1 calc R U P A 5
H18D H -0.302430 0.823280 -0.121897 0.094 Uiso 0.233(4) 1 calc R U P A 5
C19' C -0.436(3) 0.932(3) -0.151(3) 0.097(3) Uani 0.233(4) 1 d D . P A 5
H19C H -0.477496 0.945435 -0.201059 0.117 Uiso 0.233(4) 1 calc R U P A 5
H19D H -0.415392 1.005399 -0.160543 0.117 Uiso 0.233(4) 1 calc R U P A 5
C20' C -0.520(2) 0.886(3) -0.049(2) 0.130(3) Uani 0.233(4) 1 d D . P A 5
H20C H -0.475909 0.840414 -0.001258 0.156 Uiso 0.233(4) 1 calc R U P A 5
H20D H -0.549975 0.948850 -0.032027 0.156 Uiso 0.233(4) 1 calc R U P A 5
C21' C -0.618(3) 0.820(3) -0.028(3) 0.150(4) Uani 0.233(4) 1 d D . P A 5
H21C H -0.592796 0.753581 -0.041966 0.180 Uiso 0.233(4) 1 calc R U P A 5
H21D H -0.668425 0.863225 -0.071250 0.180 Uiso 0.233(4) 1 calc R U P A 5
C22' C -0.681(6) 0.787(10) 0.084(4) 0.160(7) Uani 0.233(4) 1 d D . P A 5
H22D H -0.746376 0.742913 0.100155 0.240 Uiso 0.233(4) 1 calc R U P A 5
H22E H -0.630434 0.743584 0.125097 0.240 Uiso 0.233(4) 1 calc R U P A 5
H22F H -0.705733 0.852750 0.095941 0.240 Uiso 0.233(4) 1 calc R U P A 5
C23 C 0.0753(4) 0.0945(3) 0.0506(3) 0.0519(9) Uani 1 1 d . . . . .
C24 C 0.1762(4) 0.1225(3) -0.0138(3) 0.0606(11) Uani 1 1 d . . . . .
H24 H 0.245387 0.099804 0.003814 0.073 Uiso 1 1 calc R U . . .
C25 C 0.1668(3) 0.1908(4) -0.1119(3) 0.0581(10) Uani 1 1 d D . . . .
C26 C 0.0569(3) 0.2115(3) -0.1170(3) 0.0469(9) Uani 1 1 d . . . . .
C27 C 0.0561(3) 0.2849(3) -0.2189(2) 0.0492(9) Uani 1 1 d . . . . .
C28 C 0.1643(3) 0.3095(4) -0.2742(3) 0.0688(13) Uani 1 1 d D . . . .
C29 C 0.1718(4) 0.3801(4) -0.3752(3) 0.0746(14) Uani 1 1 d . . . . .
H29 H 0.240694 0.404842 -0.423986 0.090 Uiso 1 1 calc R U . . .
C30 C 0.0694(3) 0.4087(3) -0.3948(3) 0.0545(10) Uani 1 1 d . . . . .
C31 C 0.0493(3) 0.4817(3) -0.4904(3) 0.0520(9) Uani 1 1 d . . . . .
H31 H 0.113634 0.505892 -0.545175 0.062 Uiso 1 1 calc R U . . .
C32 C 0.2468(9) 0.2692(8) -0.2073(7) 0.045(2) Uani 0.5 1 d D . P B -1
C33 C 0.3315(12) 0.1989(10) -0.2557(11) 0.055(3) Uani 0.5 1 d D . P B -1
H33A H 0.384059 0.249301 -0.315742 0.066 Uiso 0.5 1 calc R U P B -1
H33B H 0.376072 0.153200 -0.208207 0.066 Uiso 0.5 1 calc R U P B -1
C34 C 0.2841(9) 0.1241(9) -0.2861(8) 0.058(3) Uani 0.5 1 d D . P B -1
H34A H 0.239715 0.066668 -0.225350 0.069 Uiso 0.5 1 calc R U P B -1
H34B H 0.232420 0.167257 -0.327572 0.069 Uiso 0.5 1 calc R U P B -1
C35 C 0.3721(8) 0.0701(9) -0.3433(7) 0.066(2) Uani 0.5 1 d D . P B -1
H35A H 0.418455 0.020349 -0.299091 0.079 Uiso 0.5 1 calc R U P B -1
H35B H 0.421834 0.127047 -0.399773 0.079 Uiso 0.5 1 calc R U P B -1
C36 C 0.3229(9) 0.0030(9) -0.3849(7) 0.074(3) Uani 0.5 1 d D . P B -1
H36A H 0.273737 -0.054461 -0.328342 0.089 Uiso 0.5 1 calc R U P B -1
H36B H 0.275869 0.052551 -0.428535 0.089 Uiso 0.5 1 calc R U P B -1
C37 C 0.4099(9) -0.0497(9) -0.4424(8) 0.092(3) Uani 0.5 1 d D . P B -1
H37A H 0.459859 0.007641 -0.498300 0.111 Uiso 0.5 1 calc R U P B -1
H37B H 0.456079 -0.100204 -0.398445 0.111 Uiso 0.5 1 calc R U P B -1
C38 C 0.3634(13) -0.1115(9) -0.4832(10) 0.123(5) Uani 0.5 1 d D . P B -1
H38A H 0.291414 -0.142867 -0.437824 0.184 Uiso 0.5 1 calc R U P B -1
H38B H 0.415895 -0.170404 -0.490090 0.184 Uiso 0.5 1 calc R U P B -1
H38C H 0.352275 -0.062004 -0.548667 0.184 Uiso 0.5 1 calc R U P B -1
C39 C 0.3128(11) 0.3538(10) -0.2002(12) 0.049(3) Uani 0.5 1 d D . P B -1
H39A H 0.367490 0.313968 -0.160934 0.059 Uiso 0.5 1 calc R U P B -1
H39B H 0.355787 0.400194 -0.268166 0.059 Uiso 0.5 1 calc R U P B -1
C40 C 0.2413(10) 0.4268(11) -0.1534(10) 0.053(3) Uani 0.5 1 d D . P B -1
H40A H 0.200107 0.380639 -0.084643 0.064 Uiso 0.5 1 calc R U P B -1
H40B H 0.185092 0.465030 -0.191410 0.064 Uiso 0.5 1 calc R U P B -1
C41 C 0.3066(9) 0.5121(9) -0.1495(9) 0.059(3) Uani 0.5 1 d D . P B -1
H41A H 0.352103 0.554850 -0.217668 0.071 Uiso 0.5 1 calc R U P B -1
H41B H 0.252574 0.563298 -0.127765 0.071 Uiso 0.5 1 calc R U P B -1
C42 C 0.3827(6) 0.4651(6) -0.0812(6) 0.0536(19) Uani 0.5 1 d D . P B -1
H42A H 0.439909 0.417571 -0.105295 0.064 Uiso 0.5 1 calc R U P B -1
H42B H 0.338176 0.418834 -0.013787 0.064 Uiso 0.5 1 calc R U P B -1
C43 C 0.4416(7) 0.5523(7) -0.0740(6) 0.061(2) Uani 0.5 1 d D . P B -1
H43A H 0.484409 0.599758 -0.141613 0.074 Uiso 0.5 1 calc R U P B -1
H43B H 0.384360 0.598541 -0.048132 0.074 Uiso 0.5 1 calc R U P B -1
C44 C 0.5201(13) 0.505(3) -0.0077(16) 0.071(4) Uani 0.5 1 d D . P B -1
H44A H 0.477771 0.461418 0.060327 0.107 Uiso 0.5 1 calc R U P B -1
H44B H 0.556897 0.565138 -0.007554 0.107 Uiso 0.5 1 calc R U P B -1
H44C H 0.576980 0.459267 -0.032567 0.107 Uiso 0.5 1 calc R U P B -1
C32' C 0.2477(9) 0.2330(8) -0.2158(7) 0.045(2) Uani 0.5 1 d D . P B -2
C33' C 0.3202(11) 0.1499(11) -0.2540(13) 0.069(4) Uani 0.5 1 d D . P B -2
H33C H 0.367031 0.190711 -0.322085 0.082 Uiso 0.5 1 calc R U P B -2
H33D H 0.371517 0.111668 -0.210801 0.082 Uiso 0.5 1 calc R U P B -2
C34' C 0.2558(11) 0.0659(10) -0.2569(10) 0.077(4) Uani 0.5 1 d D . P B -2
H34C H 0.197906 0.103857 -0.292948 0.093 Uiso 0.5 1 calc R U P B -2
H34D H 0.216662 0.018821 -0.187741 0.093 Uiso 0.5 1 calc R U P B -2
C35' C 0.3273(13) -0.0070(13) -0.3067(14) 0.131(6) Uani 0.5 1 d D U P B -2
H35C H 0.385967 -0.045277 -0.271724 0.158 Uiso 0.5 1 calc R U P B -2
H35D H 0.364747 0.038667 -0.376857 0.158 Uiso 0.5 1 calc R U P B -2
C36' C 0.2498(15) -0.0950(16) -0.3032(17) 0.174(7) Uani 0.5 1 d D U P B -2
H36C H 0.205438 -0.131022 -0.233192 0.208 Uiso 0.5 1 calc R U P B -2
H36D H 0.195837 -0.053472 -0.342728 0.208 Uiso 0.5 1 calc R U P B -2
C37' C 0.2972(17) -0.1804(14) -0.3362(18) 0.221(9) Uani 0.5 1 d D U P B -2
H37C H 0.356537 -0.220201 -0.302536 0.266 Uiso 0.5 1 calc R U P B -2
H37D H 0.331721 -0.148063 -0.408947 0.266 Uiso 0.5 1 calc R U P B -2
C38' C 0.2073(16) -0.2590(16) -0.3126(16) 0.209(10) Uani 0.5 1 d D U P B -2
H38D H 0.223146 -0.331037 -0.263944 0.313 Uiso 0.5 1 calc R U P B -2
H38E H 0.205982 -0.265129 -0.373769 0.313 Uiso 0.5 1 calc R U P B -2
H38F H 0.134234 -0.231887 -0.284821 0.313 Uiso 0.5 1 calc R U P B -2
C39' C 0.3232(12) 0.3126(10) -0.2130(12) 0.061(4) Uani 0.5 1 d D . P B -2
H39C H 0.372103 0.269624 -0.168604 0.074 Uiso 0.5 1 calc R U P B -2
H39D H 0.372353 0.349872 -0.280770 0.074 Uiso 0.5 1 calc R U P B -2
C40' C 0.2613(11) 0.3981(11) -0.1778(10) 0.068(4) Uani 0.5 1 d D . P B -2
H40C H 0.201127 0.430676 -0.212334 0.081 Uiso 0.5 1 calc R U P B -2
H40D H 0.225303 0.362344 -0.105495 0.081 Uiso 0.5 1 calc R U P B -2
C41' C 0.3348(10) 0.4879(9) -0.1958(9) 0.094(4) Uani 0.5 1 d D . P B -2
H41C H 0.392193 0.454870 -0.158046 0.112 Uiso 0.5 1 calc R U P B -2
H41D H 0.374679 0.519360 -0.267462 0.112 Uiso 0.5 1 calc R U P B -2
C42' C 0.2793(14) 0.5769(13) -0.1690(14) 0.135(8) Uani 0.5 1 d D . P B -2
H42C H 0.249106 0.547273 -0.095702 0.161 Uiso 0.5 1 calc R U P B -2
H42D H 0.214686 0.602708 -0.198732 0.161 Uiso 0.5 1 calc R U P B -2
C43' C 0.3503(12) 0.6748(12) -0.2004(11) 0.145(6) Uani 0.5 1 d D . P B -2
H43C H 0.414534 0.652090 -0.169991 0.174 Uiso 0.5 1 calc R U P B -2
H43D H 0.379851 0.707935 -0.273764 0.174 Uiso 0.5 1 calc R U P B -2
C44' C 0.2770(18) 0.7563(13) -0.1655(15) 0.237(13) Uani 0.5 1 d D . P B -2
H44D H 0.208115 0.769760 -0.187658 0.355 Uiso 0.5 1 calc R U P B -2
H44E H 0.317272 0.825005 -0.193577 0.355 Uiso 0.5 1 calc R U P B -2
H44F H 0.257972 0.727038 -0.092544 0.355 Uiso 0.5 1 calc R U P B -2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 C1 1.888(4) . ?
Br2 C23 1.877(4) . ?
S1 C4 1.710(4) . ?
S1 C1 1.735(4) . ?
S2 C5 1.710(3) . ?
S2 C8 1.751(4) . ?
S3 C26 1.706(4) . ?
S3 C23 1.737(4) . ?
S4 C27 1.712(3) . ?
S4 C30 1.741(4) . ?
C1 C2 1.354(6) . ?
C2 C3 1.424(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.375(5) . ?
C3 C10' 1.533(15) . ?
C3 C10 1.541(7) . ?
C4 C5 1.454(5) . ?
C5 C6 1.371(5) . ?
C6 C7 1.416(5) . ?
C6 C10' 1.533(14) . ?
C6 C10 1.536(7) . ?
C7 C8 1.376(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.442(4) . ?
C9 C9 1.342(7) 2_565 ?
C9 H9 0.9500 . ?
C10 C11 1.529(8) . ?
C10 C17 1.576(7) . ?
C11 C12 1.512(9) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.512(8) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.493(9) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.499(9) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.500(10) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.529(8) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.520(10) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.557(11) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.440(7) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.552(18) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C10' C11' 1.531(15) . ?
C10' C17' 1.543(15) . ?
C11' C12' 1.508(18) . ?
C11' H11C 0.9900 . ?
C11' H11D 0.9900 . ?
C12' C13' 1.512(18) . ?
C12' H12C 0.9900 . ?
C12' H12D 0.9900 . ?
C13' C14' 1.469(18) . ?
C13' H13C 0.9900 . ?
C13' H13D 0.9900 . ?
C14' C15' 1.481(18) . ?
C14' H14C 0.9900 . ?
C14' H14D 0.9900 . ?
C15' C16' 1.532(19) . ?
C15' H15C 0.9900 . ?
C15' H15D 0.9900 . ?
C16' H16D 0.9800 . ?
C16' H16E 0.9800 . ?
C16' H16F 0.9800 . ?
C17' C18' 1.508(16) . ?
C17' H17C 0.9900 . ?
C17' H17D 0.9900 . ?
C18' C19' 1.520(19) . ?
C18' H18C 0.9900 . ?
C18' H18D 0.9900 . ?
C19' C20' 1.524(19) . ?
C19' H19C 0.9900 . ?
C19' H19D 0.9900 . ?
C20' C21' 1.495(9) . ?
C20' H20C 0.9900 . ?
C20' H20D 0.9900 . ?
C21' C22' 1.56(3) . ?
C21' H21C 0.9900 . ?
C21' H21D 0.9900 . ?
C22' H22D 0.9800 . ?
C22' H22E 0.9800 . ?
C22' H22F 0.9800 . ?
C23 C24 1.338(6) . ?
C24 C25 1.424(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.378(5) . ?
C25 C32' 1.527(10) . ?
C25 C32 1.543(10) . ?
C26 C27 1.455(5) . ?
C27 C28 1.366(5) . ?
C28 C29 1.416(5) . ?
C28 C32 1.548(10) . ?
C28 C32' 1.554(10) . ?
C29 C30 1.363(5) . ?
C29 H29 0.9500 . ?
C30 C31 1.451(5) . ?
C31 C31 1.328(7) 2_564 ?
C31 H31 0.9500 . ?
C32 C39 1.550(11) . ?
C32 C33 1.560(11) . ?
C33 C34 1.517(11) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.507(11) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.571(13) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.492(11) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.485(11) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C40 1.506(10) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 C41 1.527(12) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C42 1.500(13) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C43 1.526(9) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.501(17) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C32' C39' 1.542(11) . ?
C32' C33' 1.547(11) . ?
C33' C34' 1.497(12) . ?
C33' H33C 0.9900 . ?
C33' H33D 0.9900 . ?
C34' C35' 1.532(12) . ?
C34' H34C 0.9900 . ?
C34' H34D 0.9900 . ?
C35' C36' 1.604(18) . ?
C35' H35C 0.9900 . ?
C35' H35D 0.9900 . ?
C36' C37' 1.439(14) . ?
C36' H36C 0.9900 . ?
C36' H36D 0.9900 . ?
C37' C38' 1.508(15) . ?
C37' H37C 0.9900 . ?
C37' H37D 0.9900 . ?
C38' H38D 0.9800 . ?
C38' H38E 0.9800 . ?
C38' H38F 0.9800 . ?
C39' C40' 1.503(12) . ?
C39' H39C 0.9900 . ?
C39' H39D 0.9900 . ?
C40' C41' 1.502(12) . ?
C40' H40C 0.9900 . ?
C40' H40D 0.9900 . ?
C41' C42' 1.455(15) . ?
C41' H41C 0.9900 . ?
C41' H41D 0.9900 . ?
C42' C43' 1.514(14) . ?
C42' H42C 0.9900 . ?
C42' H42D 0.9900 . ?
C43' C44' 1.507(14) . ?
C43' H43C 0.9900 . ?
C43' H43D 0.9900 . ?
C44' H44D 0.9800 . ?
C44' H44E 0.9800 . ?
C44' H44F 0.9800 . ?

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
C4 S1 C1 89.7(2) . . ?
C5 S2 C8 90.67(17) . . ?
C26 S3 C23 90.27(19) . . ?
C27 S4 C30 91.26(18) . . ?
C2 C1 S1 114.5(3) . . ?
C2 C1 Br1 127.1(3) . . ?
S1 C1 Br1 118.4(3) . . ?
C1 C2 C3 110.1(4) . . ?
C1 C2 H2 124.9 . . ?
C3 C2 H2 124.9 . . ?
C4 C3 C2 113.1(4) . . ?
C4 C3 C10' 110.8(7) . . ?
C2 C3 C10' 135.5(7) . . ?
C4 C3 C10 111.5(4) . . ?
C2 C3 C10 135.1(4) . . ?
C3 C4 C5 108.6(3) . . ?
C3 C4 S1 112.6(3) . . ?
C5 C4 S1 138.7(3) . . ?
C6 C5 C4 108.9(3) . . ?
C6 C5 S2 112.9(3) . . ?
C4 C5 S2 138.2(3) . . ?
C5 C6 C7 112.7(3) . . ?
C5 C6 C10' 110.8(7) . . ?
C7 C6 C10' 135.7(6) . . ?
C5 C6 C10 111.7(4) . . ?
C7 C6 C10 135.4(4) . . ?
C8 C7 C6 112.0(3) . . ?
C8 C7 H7 124.0 . . ?
C6 C7 H7 124.0 . . ?
C7 C8 C9 127.0(3) . . ?
C7 C8 S2 111.7(3) . . ?
C9 C8 S2 121.3(3) . . ?
C9 C9 C8 126.2(4) 2_565 . ?
C9 C9 H9 116.9 2_565 . ?
C8 C9 H9 116.9 . . ?
C11 C10 C6 111.8(6) . . ?
C11 C10 C3 114.0(7) . . ?
C6 C10 C3 98.8(4) . . ?
C11 C10 C17 108.3(5) . . ?
C6 C10 C17 109.3(4) . . ?
C3 C10 C17 114.4(5) . . ?
C12 C11 C10 116.1(7) . . ?
C12 C11 H11A 108.3 . . ?
C10 C11 H11A 108.3 . . ?
C12 C11 H11B 108.3 . . ?
C10 C11 H11B 108.3 . . ?
H11A C11 H11B 107.4 . . ?
C13 C12 C11 114.4(6) . . ?
C13 C12 H12A 108.7 . . ?
C11 C12 H12A 108.7 . . ?
C13 C12 H12B 108.7 . . ?
C11 C12 H12B 108.7 . . ?
H12A C12 H12B 107.6 . . ?
C14 C13 C12 114.3(6) . . ?
C14 C13 H13A 108.7 . . ?
C12 C13 H13A 108.7 . . ?
C14 C13 H13B 108.7 . . ?
C12 C13 H13B 108.7 . . ?
H13A C13 H13B 107.6 . . ?
C13 C14 C15 116.2(6) . . ?
C13 C14 H14A 108.2 . . ?
C15 C14 H14A 108.2 . . ?
C13 C14 H14B 108.2 . . ?
C15 C14 H14B 108.2 . . ?
H14A C14 H14B 107.4 . . ?
C14 C15 C16 115.7(6) . . ?
C14 C15 H15A 108.4 . . ?
C16 C15 H15A 108.4 . . ?
C14 C15 H15B 108.4 . . ?
C16 C15 H15B 108.4 . . ?
H15A C15 H15B 107.4 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 C10 114.9(5) . . ?
C18 C17 H17A 108.6 . . ?
C10 C17 H17A 108.6 . . ?
C18 C17 H17B 108.6 . . ?
C10 C17 H17B 108.6 . . ?
H17A C17 H17B 107.5 . . ?
C19 C18 C17 112.6(6) . . ?
C19 C18 H18A 109.1 . . ?
C17 C18 H18A 109.1 . . ?
C19 C18 H18B 109.1 . . ?
C17 C18 H18B 109.1 . . ?
H18A C18 H18B 107.8 . . ?
C18 C19 C20 105.3(7) . . ?
C18 C19 H19A 110.7 . . ?
C20 C19 H19A 110.7 . . ?
C18 C19 H19B 110.7 . . ?
C20 C19 H19B 110.7 . . ?
H19A C19 H19B 108.8 . . ?
C21 C20 C19 118.6(8) . . ?
C21 C20 H20A 107.7 . . ?
C19 C20 H20A 107.7 . . ?
C21 C20 H20B 107.7 . . ?
C19 C20 H20B 107.7 . . ?
H20A C20 H20B 107.1 . . ?
C20 C21 C22 111.4(14) . . ?
C20 C21 H21A 109.3 . . ?
C22 C21 H21A 109.3 . . ?
C20 C21 H21B 109.3 . . ?
C22 C21 H21B 109.3 . . ?
H21A C21 H21B 108.0 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C11' C10' C6 109(2) . . ?
C11' C10' C3 102(3) . . ?
C6 C10' C3 99.3(9) . . ?
C11' C10' C17' 124.1(19) . . ?
C6 C10' C17' 117.5(16) . . ?
C3 C10' C17' 99.3(12) . . ?
C12' C11' C10' 114(3) . . ?
C12' C11' H11C 108.6 . . ?
C10' C11' H11C 108.6 . . ?
C12' C11' H11D 108.6 . . ?
C10' C11' H11D 108.6 . . ?
H11C C11' H11D 107.6 . . ?
C11' C12' C13' 110(2) . . ?
C11' C12' H12C 109.6 . . ?
C13' C12' H12C 109.6 . . ?
C11' C12' H12D 109.6 . . ?
C13' C12' H12D 109.6 . . ?
H12C C12' H12D 108.1 . . ?
C14' C13' C12' 116(2) . . ?
C14' C13' H13C 108.3 . . ?
C12' C13' H13C 108.3 . . ?
C14' C13' H13D 108.3 . . ?
C12' C13' H13D 108.3 . . ?
H13C C13' H13D 107.4 . . ?
C13' C14' C15' 121(2) . . ?
C13' C14' H14C 107.0 . . ?
C15' C14' H14C 107.0 . . ?
C13' C14' H14D 107.0 . . ?
C15' C14' H14D 107.0 . . ?
H14C C14' H14D 106.7 . . ?
C14' C15' C16' 114(2) . . ?
C14' C15' H15C 108.7 . . ?
C16' C15' H15C 108.7 . . ?
C14' C15' H15D 108.7 . . ?
C16' C15' H15D 108.7 . . ?
H15C C15' H15D 107.6 . . ?
C15' C16' H16D 109.5 . . ?
C15' C16' H16E 109.5 . . ?
H16D C16' H16E 109.5 . . ?
C15' C16' H16F 109.5 . . ?
H16D C16' H16F 109.5 . . ?
H16E C16' H16F 109.5 . . ?
C18' C17' C10' 110.2(14) . . ?
C18' C17' H17C 109.6 . . ?
C10' C17' H17C 109.6 . . ?
C18' C17' H17D 109.6 . . ?
C10' C17' H17D 109.6 . . ?
H17C C17' H17D 108.1 . . ?
C17' C18' C19' 107(2) . . ?
C17' C18' H18C 110.4 . . ?
C19' C18' H18C 110.4 . . ?
C17' C18' H18D 110.4 . . ?
C19' C18' H18D 110.4 . . ?
H18C C18' H18D 108.6 . . ?
C18' C19' C20' 124(3) . . ?
C18' C19' H19C 106.3 . . ?
C20' C19' H19C 106.3 . . ?
C18' C19' H19D 106.3 . . ?
C20' C19' H19D 106.3 . . ?
H19C C19' H19D 106.4 . . ?
C21' C20' C19' 123(3) . . ?
C21' C20' H20C 106.5 . . ?
C19' C20' H20C 106.5 . . ?
C21' C20' H20D 106.5 . . ?
C19' C20' H20D 106.5 . . ?
H20C C20' H20D 106.5 . . ?
C20' C21' C22' 107(3) . . ?
C20' C21' H21C 110.3 . . ?
C22' C21' H21C 110.3 . . ?
C20' C21' H21D 110.3 . . ?
C22' C21' H21D 110.3 . . ?
H21C C21' H21D 108.5 . . ?
C21' C22' H22D 109.5 . . ?
C21' C22' H22E 109.5 . . ?
H22D C22' H22E 109.5 . . ?
C21' C22' H22F 109.5 . . ?
H22D C22' H22F 109.5 . . ?
H22E C22' H22F 109.5 . . ?
C24 C23 S3 113.6(3) . . ?
C24 C23 Br2 126.9(3) . . ?
S3 C23 Br2 119.5(2) . . ?
C23 C24 C25 111.4(4) . . ?
C23 C24 H24 124.3 . . ?
C25 C24 H24 124.3 . . ?
C26 C25 C24 112.5(4) . . ?
C26 C25 C32' 111.3(5) . . ?
C24 C25 C32' 135.4(5) . . ?
C26 C25 C32 111.1(5) . . ?
C24 C25 C32 134.3(5) . . ?
C25 C26 C27 108.3(3) . . ?
C25 C26 S3 112.2(3) . . ?
C27 C26 S3 139.4(3) . . ?
C28 C27 C26 108.7(3) . . ?
C28 C27 S4 112.1(3) . . ?
C26 C27 S4 139.2(3) . . ?
C27 C28 C29 112.7(4) . . ?
C27 C28 C32 111.3(5) . . ?
C29 C28 C32 134.9(5) . . ?
C27 C28 C32' 110.6(5) . . ?
C29 C28 C32' 135.0(5) . . ?
C30 C29 C28 112.7(4) . . ?
C30 C29 H29 123.7 . . ?
C28 C29 H29 123.7 . . ?
C29 C30 C31 125.8(4) . . ?
C29 C30 S4 111.3(3) . . ?
C31 C30 S4 122.9(3) . . ?
C31 C31 C30 127.0(5) 2_564 . ?
C31 C31 H31 116.5 2_564 . ?
C30 C31 H31 116.5 . . ?
C25 C32 C28 97.7(6) . . ?
C25 C32 C39 119.2(8) . . ?
C28 C32 C39 119.5(9) . . ?
C25 C32 C33 108.2(9) . . ?
C28 C32 C33 101.5(7) . . ?
C39 C32 C33 108.9(8) . . ?
C34 C33 C32 117.6(10) . . ?
C34 C33 H33A 107.9 . . ?
C32 C33 H33A 107.9 . . ?
C34 C33 H33B 107.9 . . ?
C32 C33 H33B 107.9 . . ?
H33A C33 H33B 107.2 . . ?
C35 C34 C33 113.8(10) . . ?
C35 C34 H34A 108.8 . . ?
C33 C34 H34A 108.8 . . ?
C35 C34 H34B 108.8 . . ?
C33 C34 H34B 108.8 . . ?
H34A C34 H34B 107.7 . . ?
C34 C35 C36 113.9(8) . . ?
C34 C35 H35A 108.8 . . ?
C36 C35 H35A 108.8 . . ?
C34 C35 H35B 108.8 . . ?
C36 C35 H35B 108.8 . . ?
H35A C35 H35B 107.7 . . ?
C37 C36 C35 114.0(9) . . ?
C37 C36 H36A 108.8 . . ?
C35 C36 H36A 108.8 . . ?
C37 C36 H36B 108.8 . . ?
C35 C36 H36B 108.8 . . ?
H36A C36 H36B 107.7 . . ?
C38 C37 C36 114.0(10) . . ?
C38 C37 H37A 108.8 . . ?
C36 C37 H37A 108.8 . . ?
C38 C37 H37B 108.8 . . ?
C36 C37 H37B 108.8 . . ?
H37A C37 H37B 107.7 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C40 C39 C32 114.7(10) . . ?
C40 C39 H39A 108.6 . . ?
C32 C39 H39A 108.6 . . ?
C40 C39 H39B 108.6 . . ?
C32 C39 H39B 108.6 . . ?
H39A C39 H39B 107.6 . . ?
C39 C40 C41 114.4(9) . . ?
C39 C40 H40A 108.7 . . ?
C41 C40 H40A 108.7 . . ?
C39 C40 H40B 108.7 . . ?
C41 C40 H40B 108.7 . . ?
H40A C40 H40B 107.6 . . ?
C42 C41 C40 114.2(10) . . ?
C42 C41 H41A 108.7 . . ?
C40 C41 H41A 108.7 . . ?
C42 C41 H41B 108.7 . . ?
C40 C41 H41B 108.7 . . ?
H41A C41 H41B 107.6 . . ?
C41 C42 C43 113.1(7) . . ?
C41 C42 H42A 109.0 . . ?
C43 C42 H42A 109.0 . . ?
C41 C42 H42B 109.0 . . ?
C43 C42 H42B 109.0 . . ?
H42A C42 H42B 107.8 . . ?
C44 C43 C42 113.3(13) . . ?
C44 C43 H43A 108.9 . . ?
C42 C43 H43A 108.9 . . ?
C44 C43 H43B 108.9 . . ?
C42 C43 H43B 108.9 . . ?
H43A C43 H43B 107.7 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C25 C32' C39' 104.2(8) . . ?
C25 C32' C33' 119.1(9) . . ?
C39' C32' C33' 110.2(9) . . ?
C25 C32' C28 98.1(6) . . ?
C39' C32' C28 103.9(8) . . ?
C33' C32' C28 119.3(8) . . ?
C34' C33' C32' 115.1(10) . . ?
C34' C33' H33C 108.5 . . ?
C32' C33' H33C 108.5 . . ?
C34' C33' H33D 108.5 . . ?
C32' C33' H33D 108.5 . . ?
H33C C33' H33D 107.5 . . ?
C33' C34' C35' 114.6(11) . . ?
C33' C34' H34C 108.6 . . ?
C35' C34' H34C 108.6 . . ?
C33' C34' H34D 108.6 . . ?
C35' C34' H34D 108.6 . . ?
H34C C34' H34D 107.6 . . ?
C34' C35' C36' 110.0(12) . . ?
C34' C35' H35C 109.7 . . ?
C36' C35' H35C 109.7 . . ?
C34' C35' H35D 109.7 . . ?
C36' C35' H35D 109.7 . . ?
H35C C35' H35D 108.2 . . ?
C37' C36' C35' 121.5(14) . . ?
C37' C36' H36C 107.0 . . ?
C35' C36' H36C 107.0 . . ?
C37' C36' H36D 107.0 . . ?
C35' C36' H36D 107.0 . . ?
H36C C36' H36D 106.7 . . ?
C36' C37' C38' 110.1(17) . . ?
C36' C37' H37C 109.6 . . ?
C38' C37' H37C 109.6 . . ?
C36' C37' H37D 109.6 . . ?
C38' C37' H37D 109.6 . . ?
H37C C37' H37D 108.2 . . ?
C37' C38' H38D 109.5 . . ?
C37' C38' H38E 109.5 . . ?
H38D C38' H38E 109.5 . . ?
C37' C38' H38F 109.5 . . ?
H38D C38' H38F 109.5 . . ?
H38E C38' H38F 109.5 . . ?
C40' C39' C32' 114.8(10) . . ?
C40' C39' H39C 108.6 . . ?
C32' C39' H39C 108.6 . . ?
C40' C39' H39D 108.6 . . ?
C32' C39' H39D 108.6 . . ?
H39C C39' H39D 107.5 . . ?
C41' C40' C39' 113.6(10) . . ?
C41' C40' H40C 108.8 . . ?
C39' C40' H40C 108.8 . . ?
C41' C40' H40D 108.8 . . ?
C39' C40' H40D 108.8 . . ?
H40C C40' H40D 107.7 . . ?
C42' C41' C40' 116.6(11) . . ?
C42' C41' H41C 108.1 . . ?
C40' C41' H41C 108.1 . . ?
C42' C41' H41D 108.1 . . ?
C40' C41' H41D 108.1 . . ?
H41C C41' H41D 107.3 . . ?
C41' C42' C43' 116.6(12) . . ?
C41' C42' H42C 108.1 . . ?
C43' C42' H42C 108.1 . . ?
C41' C42' H42D 108.1 . . ?
C43' C42' H42D 108.1 . . ?
H42C C42' H42D 107.3 . . ?
C44' C43' C42' 107.7(12) . . ?
C44' C43' H43C 110.2 . . ?
C42' C43' H43C 110.2 . . ?
C44' C43' H43D 110.2 . . ?
C42' C43' H43D 110.2 . . ?
H43C C43' H43D 108.5 . . ?
C43' C44' H44D 109.5 . . ?
C43' C44' H44E 109.5 . . ?
H44D C44' H44E 109.5 . . ?
C43' C44' H44F 109.5 . . ?
H44D C44' H44F 109.5 . . ?
H44E C44' H44F 109.5 . . ?

_refine_diff_density_max         0.681
_refine_diff_density_min         -0.649
_refine_diff_density_rms         0.062


_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
