# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1043332'
_audit_update_record             
;
2015-01-14 deposited with the CCDC.
2015-02-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 7,14-bis(3',4',5'-tris(octyloxy)-[1,1'-biphenyl]-4-yl)acenaphtho[1,2-k]fluoranthene  
;
_chemical_name_common            DPAF-8
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C98 H126 O6'
_chemical_formula_weight         1399.99

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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.3348(10)
_cell_length_b                   19.1818(18)
_cell_length_c                   22.503(2)
_cell_angle_alpha                80.708(3)
_cell_angle_beta                 78.639(2)
_cell_angle_gamma                78.993(2)
_cell_volume                     4257.4(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       sheets
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.092
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1524
_exptl_absorpt_coefficient_mu    0.066
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  0.9729
_exptl_absorpt_correction_T_max  0.9935
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            18397
_diffrn_reflns_av_R_equivalents  0.0517
_diffrn_reflns_av_sigmaI/netI    0.1195
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.52
_diffrn_reflns_theta_max         23.26
_reflns_number_total             12129
_reflns_number_gt                6144
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker XSCANS'
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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     
'calc w=1/[σ²(Fo²)+(0.1382P)²+3.3746P] 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         12129
_refine_ls_number_parameters     927
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1881
_refine_ls_R_factor_gt           0.1055
_refine_ls_wR_factor_ref         0.3190
_refine_ls_wR_factor_gt          0.2532
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_restrained_S_all      1.018
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.001

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O4 O 0.4810(4) 0.2615(2) 0.39900(17) 0.0524(11) Uani 1 1 d . . .
O1 O 0.7024(4) -0.1557(2) 0.70400(19) 0.0571(11) Uani 1 1 d . . .
O2 O 0.5600(4) -0.2447(2) 0.79563(17) 0.0574(12) Uani 1 1 d . . .
O3 O 0.6483(4) -0.3844(2) 0.81331(17) 0.0616(13) Uani 1 1 d . . .
O5 O 0.6268(4) 0.1351(2) 0.42545(17) 0.0555(11) Uani 1 1 d . . .
O6 O 0.8654(4) 0.0930(2) 0.3571(2) 0.0714(14) Uani 1 1 d . . .
C17 C 1.0161(5) -0.3653(3) 0.6379(2) 0.0378(14) Uani 1 1 d . . .
C70 C 0.6354(5) 0.2880(3) 0.3044(2) 0.0417(14) Uani 1 1 d . . .
H70A H 0.5826 0.3315 0.2937 0.050 Uiso 1 1 calc R . .
C24 C 0.7405(5) -0.2287(3) 0.7110(3) 0.0464(15) Uani 1 1 d . . .
C11 C 1.5195(5) -0.4943(3) 0.3713(2) 0.0422(14) Uani 1 1 d . . .
C1 C 1.3732(5) -0.4669(3) 0.5310(2) 0.0389(14) Uani 1 1 d . . .
C23 C 0.6735(6) -0.2723(3) 0.7578(3) 0.0513(16) Uani 1 1 d . . .
C69 C 0.7556(6) 0.2653(3) 0.2668(2) 0.0421(14) Uani 1 1 d . . .
C18 C 1.0236(5) -0.4333(3) 0.6223(2) 0.0451(15) Uani 1 1 d . . .
H18A H 0.9518 -0.4578 0.6367 0.054 Uiso 1 1 calc R . .
C72 C 0.6737(6) 0.1803(3) 0.3750(3) 0.0494(16) Uani 1 1 d . . .
C14 C 1.2448(5) -0.4301(3) 0.5641(2) 0.0409(14) Uani 1 1 d . . .
C65 C 0.9380(5) 0.3136(3) 0.1898(2) 0.0425(14) Uani 1 1 d . . .
H65A H 0.9998 0.2856 0.2124 0.051 Uiso 1 1 calc R . .
C21 C 0.8328(5) -0.3759(3) 0.7280(2) 0.0446(15) Uani 1 1 d . . .
H21A H 0.8642 -0.4248 0.7342 0.054 Uiso 1 1 calc R . .
C20 C 0.8980(5) -0.3321(3) 0.6804(2) 0.0421(14) Uani 1 1 d . . .
C16 C 1.1245(5) -0.3291(3) 0.6141(2) 0.0416(14) Uani 1 1 d . . .
H16A H 1.1211 -0.2830 0.6230 0.050 Uiso 1 1 calc R . .
C51 C 0.9816(5) 0.5129(3) 0.0600(2) 0.0393(14) Uani 1 1 d . . .
C22 C 0.7205(5) -0.3454(3) 0.7660(3) 0.0516(17) Uani 1 1 d . . .
C2 C 1.3978(5) -0.4689(3) 0.4677(2) 0.0424(15) Uani 1 1 d . . .
C71 C 0.5960(5) 0.2449(3) 0.3578(2) 0.0441(15) Uani 1 1 d . . .
C66 C 0.8024(6) 0.3116(3) 0.2095(2) 0.0424(14) Uani 1 1 d . . .
C61 C 1.0407(5) 0.5610(3) 0.0109(2) 0.0408(14) Uani 1 1 d . . .
C50 C 0.9442(5) 0.4513(3) 0.0500(2) 0.0378(14) Uani 1 1 d . . .
C64 C 0.9821(5) 0.3564(3) 0.1373(2) 0.0454(15) Uani 1 1 d . . .
H64A H 1.0734 0.3559 0.1245 0.055 Uiso 1 1 calc R . .
C13 C 1.3886(5) -0.4586(3) 0.3649(2) 0.0427(14) Uani 1 1 d . . .
C60 C 1.0723(6) 0.6195(3) 0.0378(3) 0.0478(15) Uani 1 1 d . . .
C15 C 1.2365(5) -0.3613(3) 0.5774(2) 0.0431(15) Uani 1 1 d . . .
H15A H 1.3072 -0.3364 0.5616 0.052 Uiso 1 1 calc R . .
C19 C 1.1353(5) -0.4652(3) 0.5858(2) 0.0458(15) Uani 1 1 d . . .
H19A H 1.1376 -0.5106 0.5757 0.055 Uiso 1 1 calc R . .
C3 C 1.3092(5) -0.4422(3) 0.4213(3) 0.0445(15) Uani 1 1 d . . .
C63 C 0.8923(5) 0.4003(3) 0.1030(2) 0.0393(14) Uani 1 1 d . . .
C73 C 0.7940(6) 0.1578(3) 0.3368(3) 0.0539(17) Uani 1 1 d . . .
C62 C 1.0260(6) 0.6072(3) 0.1015(3) 0.0488(15) Uani 1 1 d . . .
C25 C 0.8521(5) -0.2592(3) 0.6726(3) 0.0456(15) Uani 1 1 d . . .
H25A H 0.8967 -0.2301 0.6413 0.055 Uiso 1 1 calc R . .
C12 C 1.5235(5) -0.5018(3) 0.4377(2) 0.0414(14) Uani 1 1 d . . .
C53 C 0.9190(5) 0.5256(3) 0.1784(2) 0.0461(15) Uani 1 1 d . . .
H53A H 0.8829 0.4837 0.1911 0.055 Uiso 1 1 calc R . .
C10 C 1.6075(6) -0.5118(3) 0.3198(3) 0.0491(16) Uani 1 1 d . . .
H10A H 1.6943 -0.5350 0.3225 0.059 Uiso 1 1 calc R . .
C56 C 1.0327(6) 0.6522(4) 0.1427(3) 0.0565(17) Uani 1 1 d . . .
C75 C 0.4013(6) 0.3310(3) 0.3891(3) 0.0504(16) Uani 1 1 d . . .
H75A H 0.3616 0.3355 0.3528 0.060 Uiso 1 1 calc R . .
H75B H 0.4558 0.3682 0.3842 0.060 Uiso 1 1 calc R . .
C68 C 0.7588(6) 0.3975(3) 0.1217(2) 0.0483(16) Uani 1 1 d . . .
H68A H 0.6975 0.4259 0.0990 0.058 Uiso 1 1 calc R . .
C74 C 0.8342(6) 0.2013(3) 0.2834(3) 0.0512(16) Uani 1 1 d . . .
H74A H 0.9152 0.1872 0.2586 0.061 Uiso 1 1 calc R . .
C52 C 0.9715(5) 0.5438(3) 0.1177(3) 0.0460(15) Uani 1 1 d . . .
C67 C 0.7127(5) 0.3537(3) 0.1736(2) 0.0471(16) Uani 1 1 d . . .
H67A H 0.6216 0.3522 0.1848 0.057 Uiso 1 1 calc R . .
C4 C 1.1801(6) -0.4089(3) 0.4222(3) 0.0532(17) Uani 1 1 d . . .
H4A H 1.1254 -0.3973 0.4585 0.064 Uiso 1 1 calc R . .
C77 C 0.3499(6) 0.3341(4) 0.5037(3) 0.0653(19) Uani 1 1 d . . .
H77A H 0.4251 0.2952 0.5046 0.078 Uiso 1 1 calc R . .
H77B H 0.3834 0.3783 0.5025 0.078 Uiso 1 1 calc R . .
C42 C 0.7130(6) -0.4509(3) 0.8401(3) 0.0522(16) Uani 1 1 d . . .
H42A H 0.7930 -0.4442 0.8536 0.063 Uiso 1 1 calc R . .
H42B H 0.7388 -0.4848 0.8106 0.063 Uiso 1 1 calc R . .
C7 C 1.3427(6) -0.4413(3) 0.3088(3) 0.0528(16) Uani 1 1 d . . .
C54 C 0.9213(7) 0.5717(4) 0.2204(3) 0.064(2) Uani 1 1 d . . .
H54A H 0.8843 0.5598 0.2611 0.076 Uiso 1 1 calc R . .
C76 C 0.2939(6) 0.3371(4) 0.4451(2) 0.0548(17) Uani 1 1 d . . .
H76A H 0.2428 0.2985 0.4499 0.066 Uiso 1 1 calc R . .
H76B H 0.2333 0.3819 0.4391 0.066 Uiso 1 1 calc R . .
C26 C 0.5725(6) -0.1305(3) 0.6854(3) 0.0554(17) Uani 1 1 d . . .
H26A H 0.5069 -0.1581 0.7098 0.067 Uiso 1 1 calc R . .
H26B H 0.5782 -0.1358 0.6428 0.067 Uiso 1 1 calc R . .
C8 C 1.4374(7) -0.4599(4) 0.2569(3) 0.0615(18) Uani 1 1 d . . .
H8A H 1.4131 -0.4488 0.2184 0.074 Uiso 1 1 calc R . .
C44 C 0.5553(7) -0.4266(4) 0.9395(3) 0.078(2) Uani 1 1 d . . .
H44A H 0.5194 -0.3814 0.9177 0.093 Uiso 1 1 calc R . .
H44B H 0.4814 -0.4450 0.9671 0.093 Uiso 1 1 calc R . .
C83 C 0.6756(7) 0.1400(3) 0.4799(3) 0.0658(19) Uani 1 1 d . . .
H83A H 0.6372 0.1855 0.4947 0.079 Uiso 1 1 calc R . .
H83B H 0.7722 0.1365 0.4714 0.079 Uiso 1 1 calc R . .
C55 C 0.9745(7) 0.6326(4) 0.2048(3) 0.0657(19) Uani 1 1 d . . .
H55A H 0.9732 0.6616 0.2344 0.079 Uiso 1 1 calc R . .
C9 C 1.5645(6) -0.4942(3) 0.2626(3) 0.0561(17) Uani 1 1 d . . .
H9A H 1.6242 -0.5063 0.2276 0.067 Uiso 1 1 calc R . .
C43 C 0.6162(7) -0.4788(4) 0.8939(3) 0.066(2) Uani 1 1 d . . .
H43A H 0.6622 -0.5216 0.9150 0.080 Uiso 1 1 calc R . .
H43B H 0.5444 -0.4925 0.8787 0.080 Uiso 1 1 calc R . .
C78 C 0.2515(7) 0.3237(4) 0.5612(3) 0.074(2) Uani 1 1 d . . .
H78A H 0.2287 0.2762 0.5655 0.088 Uiso 1 1 calc R . .
H78B H 0.1704 0.3580 0.5575 0.088 Uiso 1 1 calc R . .
C34 C 0.5822(7) -0.2198(4) 0.8478(3) 0.077(2) Uani 1 1 d . . .
H34A H 0.6269 -0.1784 0.8359 0.092 Uiso 1 1 calc R . .
H34B H 0.6383 -0.2569 0.8703 0.092 Uiso 1 1 calc R . .
C79 C 0.2988(8) 0.3319(4) 0.6186(3) 0.081(2) Uani 1 1 d . . .
H79A H 0.2311 0.3204 0.6535 0.097 Uiso 1 1 calc R . .
H79B H 0.3072 0.3816 0.6174 0.097 Uiso 1 1 calc R . .
C27 C 0.5321(6) -0.0528(3) 0.6945(3) 0.0630(19) Uani 1 1 d . . .
H27A H 0.5960 -0.0255 0.6680 0.076 Uiso 1 1 calc R . .
H27B H 0.5348 -0.0478 0.7364 0.076 Uiso 1 1 calc R . .
C6 C 1.2096(6) -0.4079(4) 0.3111(3) 0.0667(19) Uani 1 1 d . . .
H6A H 1.1735 -0.3961 0.2754 0.080 Uiso 1 1 calc R . .
C59 C 1.1316(6) 0.6790(4) 0.0159(3) 0.0615(18) Uani 1 1 d . . .
H59A H 1.1644 0.6885 -0.0256 0.074 Uiso 1 1 calc R . .
C5 C 1.1318(6) -0.3924(4) 0.3657(3) 0.0662(19) Uani 1 1 d . . .
H5A H 1.0435 -0.3701 0.3658 0.079 Uiso 1 1 calc R . .
C57 C 1.0956(8) 0.7129(4) 0.1186(3) 0.079(2) Uani 1 1 d . . .
H57A H 1.1055 0.7441 0.1444 0.095 Uiso 1 1 calc R . .
C91 C 0.9885(7) 0.0665(4) 0.3173(5) 0.127(4) Uani 1 1 d . . .
H91A H 0.9703 0.0674 0.2765 0.153 Uiso 1 1 calc R . .
H91B H 1.0540 0.0975 0.3147 0.153 Uiso 1 1 calc R . .
C58 C 1.1423(8) 0.7251(4) 0.0562(3) 0.077(2) Uani 1 1 d . . .
H58A H 1.1821 0.7654 0.0407 0.093 Uiso 1 1 calc R . .
C45 C 0.6505(8) -0.4132(4) 0.9758(4) 0.083(2) Uani 1 1 d . . .
H45A H 0.7252 -0.3954 0.9483 0.100 Uiso 1 1 calc R . .
H45B H 0.6853 -0.4582 0.9983 0.100 Uiso 1 1 calc R . .
C28 C 0.3941(7) -0.0226(4) 0.6809(4) 0.083(2) Uani 1 1 d . . .
H28A H 0.3916 -0.0299 0.6395 0.099 Uiso 1 1 calc R . .
H28B H 0.3311 -0.0497 0.7082 0.099 Uiso 1 1 calc R . .
C80 C 0.4315(9) 0.2853(4) 0.6280(3) 0.086(2) Uani 1 1 d . . .
H80A H 0.4272 0.2362 0.6241 0.104 Uiso 1 1 calc R . .
H80B H 0.5017 0.3010 0.5961 0.104 Uiso 1 1 calc R . .
C81 C 0.4675(9) 0.2874(5) 0.6892(3) 0.092(3) Uani 1 1 d . . .
H81A H 0.4661 0.3369 0.6943 0.110 Uiso 1 1 calc R . .
H81B H 0.4005 0.2687 0.7211 0.110 Uiso 1 1 calc R . .
C35 C 0.4471(9) -0.2000(5) 0.8874(3) 0.111(3) Uani 1 1 d . . .
H35A H 0.4065 -0.2428 0.8999 0.133 Uiso 1 1 calc R . .
H35B H 0.4619 -0.1844 0.9241 0.133 Uiso 1 1 calc R . .
C84 C 0.6356(12) 0.0789(5) 0.5275(3) 0.133(4) Uani 1 1 d . . .
H84A H 0.5389 0.0829 0.5355 0.159 Uiso 1 1 calc R . .
H84B H 0.6644 0.0821 0.5654 0.159 Uiso 1 1 calc R . .
C46 C 0.5871(9) -0.3588(5) 1.0215(4) 0.097(3) Uani 1 1 d . . .
H46A H 0.5594 -0.3128 0.9986 0.116 Uiso 1 1 calc R . .
H46B H 0.5074 -0.3745 1.0464 0.116 Uiso 1 1 calc R . .
C93 C 1.1661(12) -0.0220(9) 0.2880(9) 0.262(12) Uani 1 1 d . . .
H93A H 1.2009 0.0221 0.2723 0.314 Uiso 1 1 calc R . .
H93B H 1.2339 -0.0535 0.3084 0.314 Uiso 1 1 calc R . .
C85 C 0.699(3) 0.0054(6) 0.5060(6) 0.296(15) Uani 1 1 d . . .
H85A H 0.6234 -0.0133 0.4984 0.355 Uiso 1 1 calc R . .
H85B H 0.7506 0.0174 0.4660 0.355 Uiso 1 1 calc R . .
C36 C 0.3543(11) -0.1458(6) 0.8602(4) 0.147(5) Uani 1 1 d . . .
H36A H 0.3463 -0.1597 0.8217 0.176 Uiso 1 1 calc R . .
H36B H 0.3927 -0.1021 0.8508 0.176 Uiso 1 1 calc R . .
C95 C 1.2923(17) -0.0623(8) 0.1923(9) 0.195(7) Uani 1 1 d . . .
H95A H 1.3235 -0.0165 0.1823 0.234 Uiso 1 1 calc R . .
H95B H 1.3582 -0.0957 0.2125 0.234 Uiso 1 1 calc R . .
C87 C 0.8133(12) -0.1147(7) 0.5026(6) 0.157(5) Uani 1 1 d . . .
H87A H 0.7657 -0.1505 0.5286 0.189 Uiso 1 1 calc R . .
H87B H 0.7916 -0.1108 0.4620 0.189 Uiso 1 1 calc R . .
C92 C 1.0401(11) -0.0030(5) 0.3396(6) 0.154(5) Uani 1 1 d . . .
H92A H 0.9760 -0.0350 0.3436 0.185 Uiso 1 1 calc R . .
H92B H 1.0669 -0.0048 0.3789 0.185 Uiso 1 1 calc R . .
C86 C 0.7620(15) -0.0427(11) 0.5270(7) 0.248(11) Uani 1 1 d . . .
H86A H 0.7135 -0.0542 0.5678 0.298 Uiso 1 1 calc R . .
H86B H 0.8413 -0.0258 0.5321 0.298 Uiso 1 1 calc R . .
C37 C 0.2144(12) -0.1283(9) 0.8960(5) 0.197(8) Uani 1 1 d . . .
H37A H 0.2150 -0.1592 0.9346 0.237 Uiso 1 1 calc R . .
H37B H 0.2081 -0.0800 0.9055 0.237 Uiso 1 1 calc R . .
C82 C 0.6007(12) 0.2458(6) 0.6966(5) 0.155(5) Uani 1 1 d . . .
H82A H 0.6183 0.2491 0.7363 0.232 Uiso 1 1 calc R . .
H82B H 0.6679 0.2647 0.6658 0.232 Uiso 1 1 calc R . .
H82C H 0.6023 0.1966 0.6926 0.232 Uiso 1 1 calc R . .
C88 C 0.9532(10) -0.1393(6) 0.4992(5) 0.128(4) Uani 1 1 d . . .
H88A H 0.9723 -0.1486 0.5405 0.154 Uiso 1 1 calc R . .
H88B H 0.9996 -0.1007 0.4779 0.154 Uiso 1 1 calc R . .
C89 C 1.0135(13) -0.2060(6) 0.4682(7) 0.154(5) Uani 1 1 d . . .
H89A H 1.1015 -0.2236 0.4788 0.185 Uiso 1 1 calc R . .
H89B H 0.9586 -0.2427 0.4850 0.185 Uiso 1 1 calc R . .
C29 C 0.3469(11) 0.0555(5) 0.6868(6) 0.128(4) Uani 1 1 d . . .
H29A H 0.2689 0.0721 0.6673 0.154 Uiso 1 1 calc R . .
H29B H 0.4166 0.0823 0.6653 0.154 Uiso 1 1 calc R . .
C47 C 0.6748(12) -0.3494(7) 1.0615(6) 0.161(5) Uani 1 1 d . . .
H47A H 0.7595 -0.3429 1.0355 0.193 Uiso 1 1 calc R . .
H47B H 0.6912 -0.3948 1.0871 0.193 Uiso 1 1 calc R . .
C94 C 1.1580(13) -0.0532(6) 0.2377(8) 0.183(6) Uani 1 1 d . . .
H94A H 1.0894 -0.0237 0.2166 0.219 Uiso 1 1 calc R . .
H94B H 1.1315 -0.0998 0.2516 0.219 Uiso 1 1 calc R . .
C90 C 1.026(2) -0.1975(7) 0.4050(8) 0.254(11) Uani 1 1 d . . .
H90A H 1.0647 -0.2424 0.3902 0.380 Uiso 1 1 calc R . .
H90B H 1.0826 -0.1626 0.3874 0.380 Uiso 1 1 calc R . .
H90C H 0.9393 -0.1817 0.3937 0.380 Uiso 1 1 calc R . .
C96 C 1.2850(19) -0.0866(11) 0.1387(9) 0.228(9) Uani 1 1 d . . .
H96A H 1.2062 -0.0595 0.1236 0.273 Uiso 1 1 calc R . .
H96B H 1.2726 -0.1363 0.1482 0.273 Uiso 1 1 calc R . .
C97 C 1.404(2) -0.0815(11) 0.0884(11) 0.252(9) Uani 1 1 d . . .
H97A H 1.4277 -0.0341 0.0835 0.303 Uiso 1 1 calc R . .
H97B H 1.4796 -0.1161 0.0995 0.303 Uiso 1 1 calc R . .
C98 C 1.378(2) -0.0942(13) 0.0339(10) 0.307(14) Uani 1 1 d . . .
H98A H 1.4554 -0.0906 0.0029 0.461 Uiso 1 1 calc R . .
H98B H 1.3038 -0.0595 0.0224 0.461 Uiso 1 1 calc R . .
H98C H 1.3558 -0.1414 0.0385 0.461 Uiso 1 1 calc R . .
C30 C 0.311(2) 0.0712(8) 0.7534(10) 0.263(12) Uani 1 1 d . . .
H30A H 0.2847 0.0286 0.7787 0.315 Uiso 1 1 calc R . .
H30B H 0.3916 0.0792 0.7654 0.315 Uiso 1 1 calc R . .
C31 C 0.217(4) 0.125(3) 0.766(4) 0.69(8) Uani 1 1 d . . .
H31A H 0.2320 0.1655 0.7349 0.831 Uiso 1 1 calc R . .
H31B H 0.1319 0.1126 0.7636 0.831 Uiso 1 1 calc R . .
C32 C 0.208(5) 0.1450(19) 0.816(4) 0.58(7) Uani 1 1 d . . .
H32A H 0.1575 0.1933 0.8142 0.700 Uiso 1 1 calc R . .
H32B H 0.2975 0.1485 0.8209 0.700 Uiso 1 1 calc R . .
C33 C 0.149(3) 0.1051(10) 0.8723(11) 0.33(2) Uani 1 1 d . . .
H33A H 0.1502 0.1289 0.9064 0.501 Uiso 1 1 calc R . .
H33B H 0.1988 0.0576 0.8771 0.501 Uiso 1 1 calc R . .
H33C H 0.0577 0.1026 0.8702 0.501 Uiso 1 1 calc R . .
C39 C -0.0258(15) -0.1187(10) 0.9222(8) 0.210(7) Uani 1 1 d . . .
H39A H -0.0108 -0.1284 0.9642 0.252 Uiso 1 1 calc R . .
H39B H -0.0642 -0.0685 0.9150 0.252 Uiso 1 1 calc R . .
C40 C -0.1179(16) -0.1573(12) 0.9172(10) 0.256(11) Uani 1 1 d . . .
H40A H -0.0755 -0.2072 0.9207 0.307 Uiso 1 1 calc R . .
H40B H -0.1364 -0.1447 0.8758 0.307 Uiso 1 1 calc R . .
C41 C -0.2420(18) -0.1540(12) 0.9563(8) 0.265(10) Uani 1 1 d . . .
H41A H -0.2934 -0.1853 0.9454 0.397 Uiso 1 1 calc R . .
H41B H -0.2895 -0.1058 0.9526 0.397 Uiso 1 1 calc R . .
H41C H -0.2282 -0.1687 0.9977 0.397 Uiso 1 1 calc R . .
C38 C 0.1062(14) -0.1296(11) 0.8820(7) 0.223(9) Uani 1 1 d . . .
H38A H 0.1145 -0.1757 0.8680 0.267 Uiso 1 1 calc R . .
H38B H 0.0991 -0.0941 0.8463 0.267 Uiso 1 1 calc R . .
C49 C 0.536(2) -0.2998(11) 1.1330(9) 0.283(10) Uiso 1 1 d . . .
H49A H 0.4972 -0.2681 1.1631 0.424 Uiso 1 1 calc R . .
H49B H 0.5464 -0.3484 1.1526 0.424 Uiso 1 1 calc R . .
H49C H 0.4779 -0.2943 1.1035 0.424 Uiso 1 1 calc R . .
C48 C 0.6404(18) -0.2860(10) 1.1085(8) 0.222(7) Uiso 1 1 d . . .
H48A H 0.7038 -0.2928 1.1363 0.266 Uiso 1 1 calc R . .
H48B H 0.6344 -0.2379 1.0865 0.266 Uiso 1 1 calc R . .


_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
O4 C71 1.375(6) . ?
O4 C75 1.435(6) . ?
O1 C24 1.373(6) . ?
O1 C26 1.456(7) . ?
O2 C23 1.377(6) . ?
O2 C34 1.410(8) . ?
O3 C22 1.375(6) . ?
O3 C42 1.422(6) . ?
O5 C72 1.378(6) . ?
O5 C83 1.437(8) . ?
O6 C73 1.379(7) . ?
O6 C91 1.460(8) . ?
C17 C18 1.390(8) . ?
C17 C16 1.401(7) . ?
C17 C20 1.499(7) . ?
C70 C71 1.382(7) . ?
C70 C69 1.396(7) . ?
C70 H70A 0.9300 . ?
C24 C25 1.390(7) . ?
C24 C23 1.393(8) . ?
C11 C10 1.370(7) . ?
C11 C13 1.419(7) . ?
C11 C12 1.484(8) . ?
C1 C12 1.383(7) 2_846 ?
C1 C2 1.402(7) . ?
C1 C14 1.495(7) . ?
C23 C22 1.388(8) . ?
C69 C74 1.376(7) . ?
C69 C66 1.494(7) . ?
C18 C19 1.378(7) . ?
C18 H18A 0.9300 . ?
C72 C71 1.384(7) . ?
C72 C73 1.402(8) . ?
C14 C15 1.384(8) . ?
C14 C19 1.393(7) . ?
C65 C64 1.376(7) . ?
C65 C66 1.390(7) . ?
C65 H65A 0.9300 . ?
C21 C22 1.390(7) . ?
C21 C20 1.396(7) . ?
C21 H21A 0.9300 . ?
C20 C25 1.383(8) . ?
C16 C15 1.385(7) . ?
C16 H16A 0.9300 . ?
C51 C50 1.374(8) . ?
C51 C61 1.437(7) . ?
C51 C52 1.489(8) . ?
C2 C12 1.423(7) . ?
C2 C3 1.490(8) . ?
C66 C67 1.401(7) . ?
C61 C50 1.402(7) 2_765 ?
C61 C60 1.473(8) . ?
C50 C61 1.402(7) 2_765 ?
C50 C63 1.496(7) . ?
C64 C63 1.393(7) . ?
C64 H64A 0.9300 . ?
C13 C7 1.403(8) . ?
C13 C3 1.415(7) . ?
C60 C59 1.373(8) . ?
C60 C62 1.414(8) . ?
C15 H15A 0.9300 . ?
C19 H19A 0.9300 . ?
C3 C4 1.363(7) . ?
C63 C68 1.370(7) . ?
C73 C74 1.386(7) . ?
C62 C56 1.384(8) . ?
C62 C52 1.403(8) . ?
C25 H25A 0.9300 . ?
C12 C1 1.383(7) 2_846 ?
C53 C52 1.382(7) . ?
C53 C54 1.401(9) . ?
C53 H53A 0.9300 . ?
C10 C9 1.414(8) . ?
C10 H10A 0.9300 . ?
C56 C57 1.420(9) . ?
C56 C55 1.430(9) . ?
C75 C76 1.510(7) . ?
C75 H75A 0.9700 . ?
C75 H75B 0.9700 . ?
C68 C67 1.384(7) . ?
C68 H68A 0.9300 . ?
C74 H74A 0.9300 . ?
C67 H67A 0.9300 . ?
C4 C5 1.424(8) . ?
C4 H4A 0.9300 . ?
C77 C78 1.493(8) . ?
C77 C76 1.528(9) . ?
C77 H77A 0.9700 . ?
C77 H77B 0.9700 . ?
C42 C43 1.506(7) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C7 C6 1.397(8) . ?
C7 C8 1.414(8) . ?
C54 C55 1.352(9) . ?
C54 H54A 0.9300 . ?
C76 H76A 0.9700 . ?
C76 H76B 0.9700 . ?
C26 C27 1.505(8) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C8 C9 1.373(8) . ?
C8 H8A 0.9300 . ?
C44 C45 1.476(10) . ?
C44 C43 1.513(9) . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C83 C84 1.515(9) . ?
C83 H83A 0.9700 . ?
C83 H83B 0.9700 . ?
C55 H55A 0.9300 . ?
C9 H9A 0.9300 . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C78 C79 1.508(10) . ?
C78 H78A 0.9700 . ?
C78 H78B 0.9700 . ?
C34 C35 1.517(9) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C79 C80 1.521(10) . ?
C79 H79A 0.9700 . ?
C79 H79B 0.9700 . ?
C27 C28 1.505(9) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C6 C5 1.372(8) . ?
C6 H6A 0.9300 . ?
C59 C58 1.397(9) . ?
C59 H59A 0.9300 . ?
C5 H5A 0.9300 . ?
C57 C58 1.390(9) . ?
C57 H57A 0.9300 . ?
C91 C92 1.389(11) . ?
C91 H91A 0.9700 . ?
C91 H91B 0.9700 . ?
C58 H58A 0.9300 . ?
C45 C46 1.548(10) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C28 C29 1.502(11) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C80 C81 1.504(10) . ?
C80 H80A 0.9700 . ?
C80 H80B 0.9700 . ?
C81 C82 1.479(12) . ?
C81 H81A 0.9700 . ?
C81 H81B 0.9700 . ?
C35 C36 1.420(11) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C84 C85 1.546(17) . ?
C84 H84A 0.9700 . ?
C84 H84B 0.9700 . ?
C46 C47 1.450(12) . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C93 C94 1.385(19) . ?
C93 C92 1.593(15) . ?
C93 H93A 0.9700 . ?
C93 H93B 0.9700 . ?
C85 C86 1.119(16) . ?
C85 H85A 0.9700 . ?
C85 H85B 0.9700 . ?
C36 C37 1.515(12) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C95 C96 1.38(2) . ?
C95 C94 1.552(18) . ?
C95 H95A 0.9700 . ?
C95 H95B 0.9700 . ?
C87 C88 1.424(13) . ?
C87 C86 1.529(19) . ?
C87 H87A 0.9700 . ?
C87 H87B 0.9700 . ?
C92 H92A 0.9700 . ?
C92 H92B 0.9700 . ?
C86 H86A 0.9700 . ?
C86 H86B 0.9700 . ?
C37 C38 1.226(17) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C82 H82A 0.9600 . ?
C82 H82B 0.9600 . ?
C82 H82C 0.9600 . ?
C88 C89 1.524(14) . ?
C88 H88A 0.9700 . ?
C88 H88B 0.9700 . ?
C89 C90 1.388(18) . ?
C89 H89A 0.9700 . ?
C89 H89B 0.9700 . ?
C29 C30 1.54(2) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C47 C48 1.681(19) . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C94 H94A 0.9700 . ?
C94 H94B 0.9700 . ?
C90 H90A 0.9600 . ?
C90 H90B 0.9600 . ?
C90 H90C 0.9600 . ?
C96 C97 1.50(2) . ?
C96 H96A 0.9700 . ?
C96 H96B 0.9700 . ?
C97 C98 1.37(2) . ?
C97 H97A 0.9700 . ?
C97 H97B 0.9700 . ?
C98 H98A 0.9600 . ?
C98 H98B 0.9600 . ?
C98 H98C 0.9600 . ?
C30 C31 1.31(5) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 C32 1.23(13) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 C33 1.45(8) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C39 C40 1.34(2) . ?
C39 C38 1.480(16) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C40 C41 1.403(19) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C49 C48 1.17(2) . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C71 O4 C75 118.3(4) . . ?
C24 O1 C26 115.0(5) . . ?
C23 O2 C34 115.4(5) . . ?
C22 O3 C42 118.8(4) . . ?
C72 O5 C83 114.3(5) . . ?
C73 O6 C91 117.0(5) . . ?
C18 C17 C16 118.0(5) . . ?
C18 C17 C20 121.3(5) . . ?
C16 C17 C20 120.7(5) . . ?
C71 C70 C69 118.9(5) . . ?
C71 C70 H70A 120.5 . . ?
C69 C70 H70A 120.5 . . ?
O1 C24 C25 119.3(5) . . ?
O1 C24 C23 121.2(5) . . ?
C25 C24 C23 119.4(5) . . ?
C10 C11 C13 118.4(5) . . ?
C10 C11 C12 136.2(5) . . ?
C13 C11 C12 105.4(4) . . ?
C12 C1 C2 116.9(5) 2_846 . ?
C12 C1 C14 120.2(5) 2_846 . ?
C2 C1 C14 122.9(5) . . ?
O2 C23 C22 119.2(5) . . ?
O2 C23 C24 121.3(5) . . ?
C22 C23 C24 119.5(5) . . ?
C74 C69 C70 120.2(5) . . ?
C74 C69 C66 119.6(5) . . ?
C70 C69 C66 120.1(5) . . ?
C19 C18 C17 121.2(5) . . ?
C19 C18 H18A 119.4 . . ?
C17 C18 H18A 119.4 . . ?
O5 C72 C71 120.4(5) . . ?
O5 C72 C73 120.1(5) . . ?
C71 C72 C73 119.1(5) . . ?
C15 C14 C19 118.6(5) . . ?
C15 C14 C1 119.7(5) . . ?
C19 C14 C1 121.6(5) . . ?
C64 C65 C66 121.0(5) . . ?
C64 C65 H65A 119.5 . . ?
C66 C65 H65A 119.5 . . ?
C22 C21 C20 119.2(5) . . ?
C22 C21 H21A 120.4 . . ?
C20 C21 H21A 120.4 . . ?
C25 C20 C21 119.7(5) . . ?
C25 C20 C17 121.0(5) . . ?
C21 C20 C17 119.3(5) . . ?
C15 C16 C17 120.6(5) . . ?
C15 C16 H16A 119.7 . . ?
C17 C16 H16A 119.7 . . ?
C50 C51 C61 122.1(5) . . ?
C50 C51 C52 130.8(5) . . ?
C61 C51 C52 107.2(5) . . ?
O3 C22 C23 115.6(5) . . ?
O3 C22 C21 123.3(5) . . ?
C23 C22 C21 121.1(5) . . ?
C1 C2 C12 121.1(5) . . ?
C1 C2 C3 130.7(5) . . ?
C12 C2 C3 108.2(5) . . ?
O4 C71 C70 124.6(5) . . ?
O4 C71 C72 113.9(4) . . ?
C70 C71 C72 121.5(5) . . ?
C65 C66 C67 117.6(5) . . ?
C65 C66 C69 120.6(5) . . ?
C67 C66 C69 121.8(5) . . ?
C50 C61 C51 120.7(5) 2_765 . ?
C50 C61 C60 131.4(5) 2_765 . ?
C51 C61 C60 107.8(5) . . ?
C51 C50 C61 117.1(5) . 2_765 ?
C51 C50 C63 120.0(5) . . ?
C61 C50 C63 122.9(5) 2_765 . ?
C65 C64 C63 121.2(5) . . ?
C65 C64 H64A 119.4 . . ?
C63 C64 H64A 119.4 . . ?
C7 C13 C3 123.6(5) . . ?
C7 C13 C11 123.8(5) . . ?
C3 C13 C11 112.6(5) . . ?
C59 C60 C62 117.6(6) . . ?
C59 C60 C61 135.7(6) . . ?
C62 C60 C61 106.7(5) . . ?
C14 C15 C16 120.9(5) . . ?
C14 C15 H15A 119.5 . . ?
C16 C15 H15A 119.5 . . ?
C18 C19 C14 120.6(5) . . ?
C18 C19 H19A 119.7 . . ?
C14 C19 H19A 119.7 . . ?
C4 C3 C13 119.1(6) . . ?
C4 C3 C2 135.5(5) . . ?
C13 C3 C2 105.3(5) . . ?
C68 C63 C64 117.9(5) . . ?
C68 C63 C50 122.9(5) . . ?
C64 C63 C50 119.1(5) . . ?
O6 C73 C74 125.0(5) . . ?
O6 C73 C72 115.5(5) . . ?
C74 C73 C72 119.5(5) . . ?
C56 C62 C52 124.2(6) . . ?
C56 C62 C60 124.3(6) . . ?
C52 C62 C60 111.5(6) . . ?
C20 C25 C24 121.1(5) . . ?
C20 C25 H25A 119.5 . . ?
C24 C25 H25A 119.5 . . ?
C1 C12 C2 122.0(5) 2_846 . ?
C1 C12 C11 129.6(5) 2_846 . ?
C2 C12 C11 108.4(5) . . ?
C52 C53 C54 118.5(6) . . ?
C52 C53 H53A 120.7 . . ?
C54 C53 H53A 120.7 . . ?
C11 C10 C9 119.0(6) . . ?
C11 C10 H10A 120.5 . . ?
C9 C10 H10A 120.5 . . ?
C62 C56 C57 116.6(6) . . ?
C62 C56 C55 116.2(6) . . ?
C57 C56 C55 127.2(7) . . ?
O4 C75 C76 106.1(4) . . ?
O4 C75 H75A 110.5 . . ?
C76 C75 H75A 110.5 . . ?
O4 C75 H75B 110.5 . . ?
C76 C75 H75B 110.5 . . ?
H75A C75 H75B 108.7 . . ?
C63 C68 C67 121.7(5) . . ?
C63 C68 H68A 119.1 . . ?
C67 C68 H68A 119.1 . . ?
C69 C74 C73 120.8(5) . . ?
C69 C74 H74A 119.6 . . ?
C73 C74 H74A 119.6 . . ?
C53 C52 C62 118.1(6) . . ?
C53 C52 C51 135.2(6) . . ?
C62 C52 C51 106.7(5) . . ?
C68 C67 C66 120.4(5) . . ?
C68 C67 H67A 119.8 . . ?
C66 C67 H67A 119.8 . . ?
C3 C4 C5 117.7(5) . . ?
C3 C4 H4A 121.2 . . ?
C5 C4 H4A 121.2 . . ?
C78 C77 C76 114.5(6) . . ?
C78 C77 H77A 108.6 . . ?
C76 C77 H77A 108.6 . . ?
C78 C77 H77B 108.6 . . ?
C76 C77 H77B 108.6 . . ?
H77A C77 H77B 107.6 . . ?
O3 C42 C43 107.8(4) . . ?
O3 C42 H42A 110.1 . . ?
C43 C42 H42A 110.1 . . ?
O3 C42 H42B 110.1 . . ?
C43 C42 H42B 110.1 . . ?
H42A C42 H42B 108.5 . . ?
C6 C7 C13 116.1(5) . . ?
C6 C7 C8 128.1(6) . . ?
C13 C7 C8 115.8(5) . . ?
C55 C54 C53 123.4(6) . . ?
C55 C54 H54A 118.3 . . ?
C53 C54 H54A 118.3 . . ?
C75 C76 C77 113.1(5) . . ?
C75 C76 H76A 109.0 . . ?
C77 C76 H76A 109.0 . . ?
C75 C76 H76B 109.0 . . ?
C77 C76 H76B 109.0 . . ?
H76A C76 H76B 107.8 . . ?
O1 C26 C27 107.8(5) . . ?
O1 C26 H26A 110.1 . . ?
C27 C26 H26A 110.1 . . ?
O1 C26 H26B 110.1 . . ?
C27 C26 H26B 110.1 . . ?
H26A C26 H26B 108.5 . . ?
C9 C8 C7 120.9(6) . . ?
C9 C8 H8A 119.5 . . ?
C7 C8 H8A 119.5 . . ?
C45 C44 C43 113.9(6) . . ?
C45 C44 H44A 108.8 . . ?
C43 C44 H44A 108.8 . . ?
C45 C44 H44B 108.8 . . ?
C43 C44 H44B 108.8 . . ?
H44A C44 H44B 107.7 . . ?
O5 C83 C84 107.8(6) . . ?
O5 C83 H83A 110.1 . . ?
C84 C83 H83A 110.1 . . ?
O5 C83 H83B 110.1 . . ?
C84 C83 H83B 110.1 . . ?
H83A C83 H83B 108.5 . . ?
C54 C55 C56 119.6(7) . . ?
C54 C55 H55A 120.2 . . ?
C56 C55 H55A 120.2 . . ?
C8 C9 C10 122.1(5) . . ?
C8 C9 H9A 119.0 . . ?
C10 C9 H9A 119.0 . . ?
C42 C43 C44 115.0(6) . . ?
C42 C43 H43A 108.5 . . ?
C44 C43 H43A 108.5 . . ?
C42 C43 H43B 108.5 . . ?
C44 C43 H43B 108.5 . . ?
H43A C43 H43B 107.5 . . ?
C77 C78 C79 115.0(6) . . ?
C77 C78 H78A 108.5 . . ?
C79 C78 H78A 108.5 . . ?
C77 C78 H78B 108.5 . . ?
C79 C78 H78B 108.5 . . ?
H78A C78 H78B 107.5 . . ?
O2 C34 C35 107.8(6) . . ?
O2 C34 H34A 110.2 . . ?
C35 C34 H34A 110.2 . . ?
O2 C34 H34B 110.2 . . ?
C35 C34 H34B 110.2 . . ?
H34A C34 H34B 108.5 . . ?
C78 C79 C80 114.4(6) . . ?
C78 C79 H79A 108.7 . . ?
C80 C79 H79A 108.7 . . ?
C78 C79 H79B 108.7 . . ?
C80 C79 H79B 108.7 . . ?
H79A C79 H79B 107.6 . . ?
C26 C27 C28 112.2(6) . . ?
C26 C27 H27A 109.2 . . ?
C28 C27 H27A 109.2 . . ?
C26 C27 H27B 109.2 . . ?
C28 C27 H27B 109.2 . . ?
H27A C27 H27B 107.9 . . ?
C5 C6 C7 120.6(6) . . ?
C5 C6 H6A 119.7 . . ?
C7 C6 H6A 119.7 . . ?
C60 C59 C58 119.8(6) . . ?
C60 C59 H59A 120.1 . . ?
C58 C59 H59A 120.1 . . ?
C6 C5 C4 122.9(6) . . ?
C6 C5 H5A 118.6 . . ?
C4 C5 H5A 118.6 . . ?
C58 C57 C56 119.4(7) . . ?
C58 C57 H57A 120.3 . . ?
C56 C57 H57A 120.3 . . ?
C92 C91 O6 110.6(7) . . ?
C92 C91 H91A 109.5 . . ?
O6 C91 H91A 109.5 . . ?
C92 C91 H91B 109.5 . . ?
O6 C91 H91B 109.5 . . ?
H91A C91 H91B 108.1 . . ?
C57 C58 C59 122.2(7) . . ?
C57 C58 H58A 118.9 . . ?
C59 C58 H58A 118.9 . . ?
C44 C45 C46 113.2(7) . . ?
C44 C45 H45A 108.9 . . ?
C46 C45 H45A 108.9 . . ?
C44 C45 H45B 108.9 . . ?
C46 C45 H45B 108.9 . . ?
H45A C45 H45B 107.8 . . ?
C29 C28 C27 116.0(8) . . ?
C29 C28 H28A 108.3 . . ?
C27 C28 H28A 108.3 . . ?
C29 C28 H28B 108.3 . . ?
C27 C28 H28B 108.3 . . ?
H28A C28 H28B 107.4 . . ?
C81 C80 C79 113.2(7) . . ?
C81 C80 H80A 108.9 . . ?
C79 C80 H80A 108.9 . . ?
C81 C80 H80B 108.9 . . ?
C79 C80 H80B 108.9 . . ?
H80A C80 H80B 107.8 . . ?
C82 C81 C80 113.1(8) . . ?
C82 C81 H81A 109.0 . . ?
C80 C81 H81A 109.0 . . ?
C82 C81 H81B 109.0 . . ?
C80 C81 H81B 109.0 . . ?
H81A C81 H81B 107.8 . . ?
C36 C35 C34 116.3(7) . . ?
C36 C35 H35A 108.2 . . ?
C34 C35 H35A 108.2 . . ?
C36 C35 H35B 108.2 . . ?
C34 C35 H35B 108.2 . . ?
H35A C35 H35B 107.4 . . ?
C83 C84 C85 111.4(9) . . ?
C83 C84 H84A 109.3 . . ?
C85 C84 H84A 109.3 . . ?
C83 C84 H84B 109.3 . . ?
C85 C84 H84B 109.3 . . ?
H84A C84 H84B 108.0 . . ?
C47 C46 C45 114.4(8) . . ?
C47 C46 H46A 108.7 . . ?
C45 C46 H46A 108.7 . . ?
C47 C46 H46B 108.7 . . ?
C45 C46 H46B 108.7 . . ?
H46A C46 H46B 107.6 . . ?
C94 C93 C92 122.6(12) . . ?
C94 C93 H93A 106.7 . . ?
C92 C93 H93A 106.7 . . ?
C94 C93 H93B 106.7 . . ?
C92 C93 H93B 106.7 . . ?
H93A C93 H93B 106.6 . . ?
C86 C85 C84 132.6(14) . . ?
C86 C85 H85A 104.1 . . ?
C84 C85 H85A 104.1 . . ?
C86 C85 H85B 104.1 . . ?
C84 C85 H85B 104.1 . . ?
H85A C85 H85B 105.5 . . ?
C35 C36 C37 118.3(9) . . ?
C35 C36 H36A 107.7 . . ?
C37 C36 H36A 107.7 . . ?
C35 C36 H36B 107.7 . . ?
C37 C36 H36B 107.7 . . ?
H36A C36 H36B 107.1 . . ?
C96 C95 C94 114.4(17) . . ?
C96 C95 H95A 108.7 . . ?
C94 C95 H95A 108.7 . . ?
C96 C95 H95B 108.7 . . ?
C94 C95 H95B 108.7 . . ?
H95A C95 H95B 107.6 . . ?
C88 C87 C86 115.2(12) . . ?
C88 C87 H87A 108.5 . . ?
C86 C87 H87A 108.5 . . ?
C88 C87 H87B 108.5 . . ?
C86 C87 H87B 108.5 . . ?
H87A C87 H87B 107.5 . . ?
C91 C92 C93 101.9(10) . . ?
C91 C92 H92A 111.4 . . ?
C93 C92 H92A 111.4 . . ?
C91 C92 H92B 111.4 . . ?
C93 C92 H92B 111.4 . . ?
H92A C92 H92B 109.3 . . ?
C85 C86 C87 127.9(15) . . ?
C85 C86 H86A 105.3 . . ?
C87 C86 H86A 105.3 . . ?
C85 C86 H86B 105.3 . . ?
C87 C86 H86B 105.3 . . ?
H86A C86 H86B 106.0 . . ?
C38 C37 C36 129.5(14) . . ?
C38 C37 H37A 104.9 . . ?
C36 C37 H37A 104.9 . . ?
C38 C37 H37B 104.9 . . ?
C36 C37 H37B 104.9 . . ?
H37A C37 H37B 105.8 . . ?
C81 C82 H82A 109.5 . . ?
C81 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
C81 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C87 C88 C89 117.7(11) . . ?
C87 C88 H88A 107.9 . . ?
C89 C88 H88A 107.9 . . ?
C87 C88 H88B 107.9 . . ?
C89 C88 H88B 107.9 . . ?
H88A C88 H88B 107.2 . . ?
C90 C89 C88 116.3(12) . . ?
C90 C89 H89A 108.2 . . ?
C88 C89 H89A 108.2 . . ?
C90 C89 H89B 108.2 . . ?
C88 C89 H89B 108.2 . . ?
H89A C89 H89B 107.4 . . ?
C28 C29 C30 113.3(10) . . ?
C28 C29 H29A 108.9 . . ?
C30 C29 H29A 108.9 . . ?
C28 C29 H29B 108.9 . . ?
C30 C29 H29B 108.9 . . ?
H29A C29 H29B 107.7 . . ?
C46 C47 C48 124.6(10) . . ?
C46 C47 H47A 106.2 . . ?
C48 C47 H47A 106.2 . . ?
C46 C47 H47B 106.2 . . ?
C48 C47 H47B 106.2 . . ?
H47A C47 H47B 106.4 . . ?
C93 C94 C95 112.6(13) . . ?
C93 C94 H94A 109.1 . . ?
C95 C94 H94A 109.1 . . ?
C93 C94 H94B 109.1 . . ?
C95 C94 H94B 109.1 . . ?
H94A C94 H94B 107.8 . . ?
C89 C90 H90A 109.5 . . ?
C89 C90 H90B 109.5 . . ?
H90A C90 H90B 109.5 . . ?
C89 C90 H90C 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C95 C96 C97 116(2) . . ?
C95 C96 H96A 108.3 . . ?
C97 C96 H96A 108.3 . . ?
C95 C96 H96B 108.3 . . ?
C97 C96 H96B 108.3 . . ?
H96A C96 H96B 107.4 . . ?
C98 C97 C96 112(2) . . ?
C98 C97 H97A 109.3 . . ?
C96 C97 H97A 109.3 . . ?
C98 C97 H97B 109.3 . . ?
C96 C97 H97B 109.3 . . ?
H97A C97 H97B 108.0 . . ?
C97 C98 H98A 109.5 . . ?
C97 C98 H98B 109.5 . . ?
H98A C98 H98B 109.5 . . ?
C97 C98 H98C 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
C31 C30 C29 118(4) . . ?
C31 C30 H30A 107.9 . . ?
C29 C30 H30A 107.9 . . ?
C31 C30 H30B 107.9 . . ?
C29 C30 H30B 107.9 . . ?
H30A C30 H30B 107.2 . . ?
C32 C31 C30 116(7) . . ?
C32 C31 H31A 108.3 . . ?
C30 C31 H31A 108.3 . . ?
C32 C31 H31B 108.3 . . ?
C30 C31 H31B 108.3 . . ?
H31A C31 H31B 107.4 . . ?
C31 C32 C33 122(4) . . ?
C31 C32 H32A 106.9 . . ?
C33 C32 H32A 106.9 . . ?
C31 C32 H32B 106.9 . . ?
C33 C32 H32B 106.9 . . ?
H32A C32 H32B 106.7 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C40 C39 C38 118.4(18) . . ?
C40 C39 H39A 107.7 . . ?
C38 C39 H39A 107.7 . . ?
C40 C39 H39B 107.7 . . ?
C38 C39 H39B 107.7 . . ?
H39A C39 H39B 107.1 . . ?
C39 C40 C41 122(2) . . ?
C39 C40 H40A 106.8 . . ?
C41 C40 H40A 106.8 . . ?
C39 C40 H40B 106.8 . . ?
C41 C40 H40B 106.8 . . ?
H40A C40 H40B 106.7 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C37 C38 C39 126.0(14) . . ?
C37 C38 H38A 105.8 . . ?
C39 C38 H38A 105.8 . . ?
C37 C38 H38B 105.8 . . ?
C39 C38 H38B 105.8 . . ?
H38A C38 H38B 106.2 . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C49 C48 C47 96.2(18) . . ?
C49 C48 H48A 112.5 . . ?
C47 C48 H48A 112.5 . . ?
C49 C48 H48B 112.5 . . ?
C47 C48 H48B 112.5 . . ?
H48A C48 H48B 110.0 . . ?

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
C26 O1 C24 C25 115.5(6) . . . . ?
C26 O1 C24 C23 -67.8(7) . . . . ?
C34 O2 C23 C22 93.0(7) . . . . ?
C34 O2 C23 C24 -88.2(7) . . . . ?
O1 C24 C23 O2 5.5(9) . . . . ?
C25 C24 C23 O2 -177.8(5) . . . . ?
O1 C24 C23 C22 -175.6(6) . . . . ?
C25 C24 C23 C22 1.0(9) . . . . ?
C71 C70 C69 C74 -0.9(9) . . . . ?
C71 C70 C69 C66 -178.5(5) . . . . ?
C16 C17 C18 C19 1.6(8) . . . . ?
C20 C17 C18 C19 -176.5(5) . . . . ?
C83 O5 C72 C71 -98.7(7) . . . . ?
C83 O5 C72 C73 88.4(7) . . . . ?
C12 C1 C14 C15 79.8(7) 2_846 . . . ?
C2 C1 C14 C15 -97.4(7) . . . . ?
C12 C1 C14 C19 -95.5(7) 2_846 . . . ?
C2 C1 C14 C19 87.3(7) . . . . ?
C22 C21 C20 C25 1.6(9) . . . . ?
C22 C21 C20 C17 -177.7(5) . . . . ?
C18 C17 C20 C25 -145.6(6) . . . . ?
C16 C17 C20 C25 36.4(8) . . . . ?
C18 C17 C20 C21 33.8(8) . . . . ?
C16 C17 C20 C21 -144.3(5) . . . . ?
C18 C17 C16 C15 -1.5(8) . . . . ?
C20 C17 C16 C15 176.6(5) . . . . ?
C42 O3 C22 C23 -155.8(6) . . . . ?
C42 O3 C22 C21 24.7(9) . . . . ?
O2 C23 C22 O3 -1.1(9) . . . . ?
C24 C23 C22 O3 180.0(5) . . . . ?
O2 C23 C22 C21 178.4(5) . . . . ?
C24 C23 C22 C21 -0.5(10) . . . . ?
C20 C21 C22 O3 178.6(5) . . . . ?
C20 C21 C22 C23 -0.9(9) . . . . ?
C12 C1 C2 C12 0.0(9) 2_846 . . . ?
C14 C1 C2 C12 177.3(5) . . . . ?
C12 C1 C2 C3 178.5(5) 2_846 . . . ?
C14 C1 C2 C3 -4.2(9) . . . . ?
C75 O4 C71 C70 -5.8(8) . . . . ?
C75 O4 C71 C72 172.8(5) . . . . ?
C69 C70 C71 O4 179.2(5) . . . . ?
C69 C70 C71 C72 0.6(9) . . . . ?
O5 C72 C71 O4 7.3(8) . . . . ?
C73 C72 C71 O4 -179.7(5) . . . . ?
O5 C72 C71 C70 -173.9(6) . . . . ?
C73 C72 C71 C70 -0.9(9) . . . . ?
C64 C65 C66 C67 1.0(8) . . . . ?
C64 C65 C66 C69 -179.6(5) . . . . ?
C74 C69 C66 C65 -32.8(8) . . . . ?
C70 C69 C66 C65 144.8(6) . . . . ?
C74 C69 C66 C67 146.6(6) . . . . ?
C70 C69 C66 C67 -35.8(8) . . . . ?
C50 C51 C61 C50 3.6(8) . . . 2_765 ?
C52 C51 C61 C50 -176.0(5) . . . 2_765 ?
C50 C51 C61 C60 -178.1(5) . . . . ?
C52 C51 C61 C60 2.3(6) . . . . ?
C61 C51 C50 C61 -3.4(8) . . . 2_765 ?
C52 C51 C50 C61 176.0(5) . . . 2_765 ?
C61 C51 C50 C63 175.5(5) . . . . ?
C52 C51 C50 C63 -5.0(8) . . . . ?
C66 C65 C64 C63 1.5(9) . . . . ?
C10 C11 C13 C7 1.2(8) . . . . ?
C12 C11 C13 C7 -179.6(5) . . . . ?
C10 C11 C13 C3 -178.6(5) . . . . ?
C12 C11 C13 C3 0.5(6) . . . . ?
C50 C61 C60 C59 -4.1(11) 2_765 . . . ?
C51 C61 C60 C59 177.8(7) . . . . ?
C50 C61 C60 C62 175.3(5) 2_765 . . . ?
C51 C61 C60 C62 -2.8(6) . . . . ?
C19 C14 C15 C16 3.0(8) . . . . ?
C1 C14 C15 C16 -172.4(5) . . . . ?
C17 C16 C15 C14 -0.8(8) . . . . ?
C17 C18 C19 C14 0.6(9) . . . . ?
C15 C14 C19 C18 -3.0(8) . . . . ?
C1 C14 C19 C18 172.4(5) . . . . ?
C7 C13 C3 C4 1.2(9) . . . . ?
C11 C13 C3 C4 -178.9(5) . . . . ?
C7 C13 C3 C2 -179.1(5) . . . . ?
C11 C13 C3 C2 0.8(6) . . . . ?
C1 C2 C3 C4 -0.8(11) . . . . ?
C12 C2 C3 C4 177.8(7) . . . . ?
C1 C2 C3 C13 179.5(6) . . . . ?
C12 C2 C3 C13 -1.9(6) . . . . ?
C65 C64 C63 C68 -2.6(9) . . . . ?
C65 C64 C63 C50 173.7(5) . . . . ?
C51 C50 C63 C68 100.7(7) . . . . ?
C61 C50 C63 C68 -80.4(7) 2_765 . . . ?
C51 C50 C63 C64 -75.4(7) . . . . ?
C61 C50 C63 C64 103.6(7) 2_765 . . . ?
C91 O6 C73 C74 -4.0(10) . . . . ?
C91 O6 C73 C72 177.6(7) . . . . ?
O5 C72 C73 O6 -7.0(9) . . . . ?
C71 C72 C73 O6 180.0(6) . . . . ?
O5 C72 C73 C74 174.5(6) . . . . ?
C71 C72 C73 C74 1.5(10) . . . . ?
C59 C60 C62 C56 2.1(9) . . . . ?
C61 C60 C62 C56 -177.5(5) . . . . ?
C59 C60 C62 C52 -178.3(5) . . . . ?
C61 C60 C62 C52 2.2(6) . . . . ?
C21 C20 C25 C24 -1.1(9) . . . . ?
C17 C20 C25 C24 178.3(5) . . . . ?
O1 C24 C25 C20 176.5(5) . . . . ?
C23 C24 C25 C20 -0.3(9) . . . . ?
C1 C2 C12 C1 0.0(9) . . . 2_846 ?
C3 C2 C12 C1 -178.8(5) . . . 2_846 ?
C1 C2 C12 C11 -179.0(5) . . . . ?
C3 C2 C12 C11 2.2(6) . . . . ?
C10 C11 C12 C1 -1.7(11) . . . 2_846 ?
C13 C11 C12 C1 179.4(6) . . . 2_846 ?
C10 C11 C12 C2 177.2(6) . . . . ?
C13 C11 C12 C2 -1.7(6) . . . . ?
C13 C11 C10 C9 -0.4(8) . . . . ?
C12 C11 C10 C9 -179.2(6) . . . . ?
C52 C62 C56 C57 177.8(6) . . . . ?
C60 C62 C56 C57 -2.7(9) . . . . ?
C52 C62 C56 C55 -2.7(9) . . . . ?
C60 C62 C56 C55 176.9(5) . . . . ?
C71 O4 C75 C76 -172.6(5) . . . . ?
C64 C63 C68 C67 1.1(9) . . . . ?
C50 C63 C68 C67 -175.0(6) . . . . ?
C70 C69 C74 C73 1.5(9) . . . . ?
C66 C69 C74 C73 179.1(6) . . . . ?
O6 C73 C74 C69 179.9(6) . . . . ?
C72 C73 C74 C69 -1.8(10) . . . . ?
C54 C53 C52 C62 0.8(8) . . . . ?
C54 C53 C52 C51 -176.0(6) . . . . ?
C56 C62 C52 C53 1.2(8) . . . . ?
C60 C62 C52 C53 -178.4(5) . . . . ?
C56 C62 C52 C51 178.9(5) . . . . ?
C60 C62 C52 C51 -0.7(6) . . . . ?
C50 C51 C52 C53 -3.4(10) . . . . ?
C61 C51 C52 C53 176.1(6) . . . . ?
C50 C51 C52 C62 179.5(5) . . . . ?
C61 C51 C52 C62 -1.0(6) . . . . ?
C63 C68 C67 C66 1.4(9) . . . . ?
C65 C66 C67 C68 -2.4(9) . . . . ?
C69 C66 C67 C68 178.2(5) . . . . ?
C13 C3 C4 C5 0.1(9) . . . . ?
C2 C3 C4 C5 -179.5(6) . . . . ?
C22 O3 C42 C43 174.9(5) . . . . ?
C3 C13 C7 C6 -1.8(9) . . . . ?
C11 C13 C7 C6 178.3(6) . . . . ?
C3 C13 C7 C8 178.2(6) . . . . ?
C11 C13 C7 C8 -1.7(9) . . . . ?
C52 C53 C54 C55 -1.3(9) . . . . ?
O4 C75 C76 C77 63.0(7) . . . . ?
C78 C77 C76 C75 -167.1(6) . . . . ?
C24 O1 C26 C27 166.6(5) . . . . ?
C6 C7 C8 C9 -178.6(7) . . . . ?
C13 C7 C8 C9 1.4(9) . . . . ?
C72 O5 C83 C84 -170.2(6) . . . . ?
C53 C54 C55 C56 -0.3(10) . . . . ?
C62 C56 C55 C54 2.2(9) . . . . ?
C57 C56 C55 C54 -178.3(7) . . . . ?
C7 C8 C9 C10 -0.8(10) . . . . ?
C11 C10 C9 C8 0.2(9) . . . . ?
O3 C42 C43 C44 -52.6(8) . . . . ?
C45 C44 C43 C42 -70.6(8) . . . . ?
C76 C77 C78 C79 -171.1(6) . . . . ?
C23 O2 C34 C35 -173.3(6) . . . . ?
C77 C78 C79 C80 -53.8(9) . . . . ?
O1 C26 C27 C28 -175.8(5) . . . . ?
C13 C7 C6 C5 1.2(10) . . . . ?
C8 C7 C6 C5 -178.8(7) . . . . ?
C62 C60 C59 C58 -0.9(9) . . . . ?
C61 C60 C59 C58 178.5(7) . . . . ?
C7 C6 C5 C4 0.0(11) . . . . ?
C3 C4 C5 C6 -0.7(10) . . . . ?
C62 C56 C57 C58 2.1(10) . . . . ?
C55 C56 C57 C58 -177.4(7) . . . . ?
C73 O6 C91 C92 -172.2(9) . . . . ?
C56 C57 C58 C59 -1.1(11) . . . . ?
C60 C59 C58 C57 0.5(11) . . . . ?
C43 C44 C45 C46 179.1(6) . . . . ?
C26 C27 C28 C29 -178.1(7) . . . . ?
C78 C79 C80 C81 -172.6(7) . . . . ?
C79 C80 C81 C82 -176.2(8) . . . . ?
O2 C34 C35 C36 -60.0(11) . . . . ?
O5 C83 C84 C85 61.3(12) . . . . ?
C44 C45 C46 C47 174.9(9) . . . . ?
C83 C84 C85 C86 125(3) . . . . ?
C34 C35 C36 C37 175.2(12) . . . . ?
O6 C91 C92 C93 176.8(9) . . . . ?
C94 C93 C92 C91 -89.9(18) . . . . ?
C84 C85 C86 C87 176.6(16) . . . . ?
C88 C87 C86 C85 129(3) . . . . ?
C35 C36 C37 C38 -123(2) . . . . ?
C86 C87 C88 C89 -172.7(12) . . . . ?
C87 C88 C89 C90 73.1(18) . . . . ?
C27 C28 C29 C30 -73.1(14) . . . . ?
C45 C46 C47 C48 171.1(12) . . . . ?
C92 C93 C94 C95 176.7(13) . . . . ?
C96 C95 C94 C93 -173.9(17) . . . . ?
C94 C95 C96 C97 167.7(14) . . . . ?
C95 C96 C97 C98 -169(2) . . . . ?
C28 C29 C30 C31 -149(3) . . . . ?
C29 C30 C31 C32 -167(4) . . . . ?
C30 C31 C32 C33 -76(7) . . . . ?
C38 C39 C40 C41 175.5(19) . . . . ?
C36 C37 C38 C39 173.3(15) . . . . ?
C40 C39 C38 C37 -144(3) . . . . ?
C46 C47 C48 C49 53(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        23.26
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         0.662
_refine_diff_density_min         -0.323
_refine_diff_density_rms         0.065

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Chloroform/Ethanol'
_exptl_crystal_preparation       Luminescent
