# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1a
_database_code_depnum_ccdc_archive 'CCDC 2214598'
loop_
_audit_author_name
_audit_author_address
'Nathalie Saffon'
;Institut de Chimie de Toulouse 
France
;
_audit_update_record             
;
2024-05-13 deposited with the CCDC.	2024-05-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42.75 H34'
_chemical_formula_weight         547.70

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   20.709(3)
_cell_length_b                   14.9107(19)
_cell_length_c                   22.817(3)
_cell_angle_alpha                90
_cell_angle_beta                 107.434(3)
_cell_angle_gamma                90
_cell_volume                     6722.1(14)
_cell_formula_units_Z            8
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    8792
_cell_measurement_theta_min      2.73
_cell_measurement_theta_max      22.46

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.082
_exptl_crystal_F_000             2324
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    0.061
_shelx_estimated_absorpt_T_min   0.988
_shelx_estimated_absorpt_T_max   0.998
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6809
_exptl_absorpt_correction_T_max  0.7342
_exptl_absorpt_process_details   'SADABS (Bruker-AXS)'
_exptl_absorpt_special_details   
;
SADABS-2016/2 Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_diffrn_ambient_temperature      193(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Incoatec microfocus sealed tube'
_diffrn_measurement_device_type  'Bruker kappa APEX-II CCD Quazar'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            143928
_diffrn_reflns_av_unetI/netI     0.0881
_diffrn_reflns_av_R_equivalents  0.1558
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.031
_diffrn_reflns_theta_max         25.139
_diffrn_reflns_theta_full        25.139
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             11948
_reflns_number_gt                6256
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.1028P)²+2.0279P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     'direct methods'
_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         11948
_refine_ls_number_parameters     866
_refine_ls_number_restraints     281
_refine_ls_R_factor_all          0.1533
_refine_ls_R_factor_gt           0.0666
_refine_ls_wR_factor_ref         0.2174
_refine_ls_wR_factor_gt          0.1665
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.057
_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
C1 C 0.69599(15) 0.2276(2) 0.26217(14) 0.0333(8) Uani 1 1 d . . . . .
C2 C 0.76134(15) 0.2603(2) 0.30870(14) 0.0338(8) Uani 1 1 d . . . . .
C3 C 0.81405(15) 0.2457(2) 0.28666(14) 0.0334(8) Uani 1 1 d . . . . .
C4 C 0.78925(15) 0.2002(2) 0.22561(13) 0.0310(7) Uani 1 1 d . . . . .
C5 C 0.72173(15) 0.1887(2) 0.21127(13) 0.0315(7) Uani 1 1 d . . . . .
C6 C 0.64835(16) 0.3049(2) 0.23209(14) 0.0380(8) Uani 1 1 d . . . . .
C7 C 0.67383(18) 0.3916(2) 0.23110(18) 0.0507(10) Uani 1 1 d . . . . .
H7 H 0.720116 0.403667 0.251759 0.061 Uiso 1 1 calc R U . . .
C8 C 0.6322(2) 0.4600(3) 0.2004(2) 0.0674(12) Uani 1 1 d . . . . .
H8 H 0.650229 0.518576 0.200422 0.081 Uiso 1 1 calc R U . . .
C9 C 0.5652(2) 0.4442(3) 0.1697(2) 0.0674(12) Uani 1 1 d . . . . .
H9 H 0.536841 0.491708 0.149045 0.081 Uiso 1 1 calc R U . . .
C10 C 0.5396(2) 0.3588(3) 0.16928(18) 0.0603(11) Uani 1 1 d . . . . .
H10 H 0.493424 0.347223 0.148078 0.072 Uiso 1 1 calc R U . . .
C11 C 0.58099(17) 0.2899(3) 0.19959(16) 0.0479(9) Uani 1 1 d . . . . .
H11 H 0.562916 0.231073 0.198128 0.057 Uiso 1 1 calc R U . . .
C12 C 0.66617(15) 0.1550(2) 0.29390(14) 0.0355(8) Uani 1 1 d . . . . .
C13 C 0.61055(18) 0.1692(3) 0.31434(17) 0.0494(9) Uani 1 1 d . . . . .
H13 H 0.588143 0.225561 0.307783 0.059 Uiso 1 1 calc R U . . .
C14 C 0.5874(2) 0.1012(3) 0.3444(2) 0.0674(12) Uani 1 1 d . . . . .
H14 H 0.548470 0.111220 0.357347 0.081 Uiso 1 1 calc R U . . .
C15 C 0.6194(2) 0.0205(3) 0.35575(18) 0.0618(11) Uani 1 1 d . . . . .
H15 H 0.602883 -0.025794 0.376041 0.074 Uiso 1 1 calc R U . . .
C16 C 0.67608(19) 0.0070(3) 0.33737(17) 0.0523(10) Uani 1 1 d . . . . .
H16 H 0.699434 -0.048633 0.345867 0.063 Uiso 1 1 calc R U . . .
C17 C 0.69931(17) 0.0730(2) 0.30685(15) 0.0431(9) Uani 1 1 d . . . . .
H17 H 0.738518 0.062420 0.294419 0.052 Uiso 1 1 calc R U . . .
C18 C 0.76340(16) 0.2900(2) 0.37092(15) 0.0411(9) Uani 1 1 d . . . . .
C19 C 0.71521(17) 0.3483(3) 0.38172(17) 0.0534(10) Uani 1 1 d . . . . .
H19 H 0.680065 0.371208 0.348011 0.064 Uiso 1 1 calc R U . . .
C20 C 0.7182(2) 0.3729(3) 0.44093(19) 0.0693(13) Uani 1 1 d . . . . .
H20 H 0.685352 0.412979 0.447483 0.083 Uiso 1 1 calc R U . . .
C21 C 0.7683(2) 0.3398(3) 0.49039(19) 0.0741(14) Uani 1 1 d . . . . .
H21 H 0.770089 0.356811 0.530973 0.089 Uiso 1 1 calc R U . . .
C22 C 0.8153(2) 0.2826(3) 0.48081(17) 0.0675(12) Uani 1 1 d . . . . .
H22 H 0.850067 0.259706 0.514878 0.081 Uiso 1 1 calc R U . . .
C23 C 0.8130(2) 0.2576(3) 0.42230(16) 0.0526(10) Uani 1 1 d . . . . .
H23 H 0.846091 0.217198 0.416689 0.063 Uiso 1 1 calc R U . . .
C24 C 0.88556(15) 0.2687(2) 0.31787(13) 0.0326(8) Uani 1 1 d . . . . .
C25 C 0.90248(16) 0.3540(2) 0.34138(14) 0.0407(8) Uani 1 1 d . . . . .
H25 H 0.868116 0.398207 0.335849 0.049 Uiso 1 1 calc R U . . .
C26 C 0.96863(19) 0.3758(3) 0.37275(16) 0.0513(10) Uani 1 1 d . . . . .
H26 H 0.979170 0.434303 0.389421 0.062 Uiso 1 1 calc R U . . .
C27 C 1.01928(18) 0.3136(3) 0.38002(16) 0.0570(11) Uani 1 1 d . . . . .
H27 H 1.064739 0.328632 0.401715 0.068 Uiso 1 1 calc R U . . .
C28 C 1.00354(18) 0.2289(3) 0.35551(17) 0.0550(10) Uani 1 1 d . . . . .
H28 H 1.038321 0.185548 0.359922 0.066 Uiso 1 1 calc R U . . .
C29 C 0.93727(16) 0.2070(2) 0.32457(15) 0.0438(9) Uani 1 1 d . . . . .
H29 H 0.926973 0.148651 0.307602 0.053 Uiso 1 1 calc R U . . .
C30 C 0.83403(15) 0.1721(2) 0.18903(13) 0.0326(8) Uani 1 1 d . . . . .
C31 C 0.87891(17) 0.2315(2) 0.17549(15) 0.0449(9) Uani 1 1 d . . . . .
H31 H 0.880237 0.291898 0.189000 0.054 Uiso 1 1 calc R U . . .
C32 C 0.92188(17) 0.2045(3) 0.14264(16) 0.0513(10) Uani 1 1 d . . . . .
H32 H 0.952123 0.246481 0.133694 0.062 Uiso 1 1 calc R U . . .
C33 C 0.92107(18) 0.1179(3) 0.12300(16) 0.0531(10) Uani 1 1 d . . . . .
H33 H 0.950726 0.099372 0.100614 0.064 Uiso 1 1 calc R U . . .
C34 C 0.87702(19) 0.0579(3) 0.13592(16) 0.0516(10) Uani 1 1 d . . . . .
H34 H 0.876165 -0.002402 0.122246 0.062 Uiso 1 1 calc R U . . .
C35 C 0.83353(16) 0.0844(2) 0.16890(14) 0.0389(8) Uani 1 1 d . . . . .
H35 H 0.803342 0.042161 0.177626 0.047 Uiso 1 1 calc R U . . .
C36 C 0.67432(15) 0.1564(2) 0.15277(14) 0.0335(8) Uani 1 1 d . . . . .
C37 C 0.67104(16) 0.2002(2) 0.09784(15) 0.0419(9) Uani 1 1 d . . . . .
H37 H 0.702233 0.246893 0.097897 0.050 Uiso 1 1 calc R U . . .
C38 C 0.62345(17) 0.1768(3) 0.04364(16) 0.0486(9) Uani 1 1 d . . . . .
H38 H 0.621269 0.208466 0.006983 0.058 Uiso 1 1 calc R U . . .
C39 C 0.57881(17) 0.1074(3) 0.04228(16) 0.0492(10) Uani 1 1 d . . . . .
H39 H 0.546279 0.090801 0.004753 0.059 Uiso 1 1 calc R U . . .
C40 C 0.58186(16) 0.0627(2) 0.09551(16) 0.0450(9) Uani 1 1 d . . . . .
H40 H 0.551806 0.014207 0.094596 0.054 Uiso 1 1 calc R U . . .
C41 C 0.62838(16) 0.0874(2) 0.15072(15) 0.0388(8) Uani 1 1 d . . . . .
H41 H 0.628891 0.057084 0.187459 0.047 Uiso 1 1 calc R U . . .
C42 C 0.80188(15) 0.7349(2) 0.25588(14) 0.0328(8) Uani 1 1 d . . . . .
C43 C 0.77399(15) 0.7107(2) 0.30883(14) 0.0336(8) Uani 1 1 d . . . . .
C44 C 0.70622(15) 0.7242(2) 0.29100(14) 0.0344(8) Uani 1 1 d . . . . .
C45 C 0.68441(15) 0.7596(2) 0.22685(14) 0.0348(8) Uani 1 1 d . . . . .
C46 C 0.73870(15) 0.7662(2) 0.20581(14) 0.0337(8) Uani 1 1 d . . . . .
C47 C 0.83232(15) 0.6486(2) 0.23922(14) 0.0346(8) Uani 1 1 d . . . . .
C48 C 0.79166(17) 0.5872(2) 0.19952(17) 0.0486(9) Uani 1 1 d . . . . .
H48 H 0.744904 0.599805 0.181715 0.058 Uiso 1 1 calc R U . . .
C49 C 0.8177(2) 0.5082(3) 0.18538(19) 0.0604(11) Uani 1 1 d . . . . .
H49 H 0.788997 0.466621 0.158150 0.073 Uiso 1 1 calc R U . . .
C50 C 0.8852(2) 0.4892(3) 0.2106(2) 0.0621(11) Uani 1 1 d . . . . .
H50 H 0.903835 0.436023 0.199367 0.074 Uiso 1 1 calc R U . . .
C51 C 0.92554(19) 0.5475(2) 0.25187(18) 0.0551(10) Uani 1 1 d . . . . .
H51 H 0.972017 0.533669 0.270216 0.066 Uiso 1 1 calc R U . . .
C52 C 0.89954(16) 0.6255(2) 0.26707(15) 0.0407(8) Uani 1 1 d . . . . .
H52 H 0.927782 0.664271 0.296971 0.049 Uiso 1 1 calc R U . . .
C53 C 0.85112(15) 0.8145(2) 0.27178(14) 0.0335(8) Uani 1 1 d . . . . .
C54 C 0.90367(16) 0.8232(2) 0.24639(15) 0.0402(8) Uani 1 1 d . . . . .
H54 H 0.909517 0.779414 0.218138 0.048 Uiso 1 1 calc R U . . .
C55 C 0.94786(18) 0.8952(2) 0.26187(17) 0.0502(10) Uani 1 1 d . . . . .
H55 H 0.983900 0.900350 0.244310 0.060 Uiso 1 1 calc R U . . .
C56 C 0.93985(19) 0.9591(2) 0.30240(18) 0.0532(10) Uani 1 1 d . . . . .
H56 H 0.971786 1.006332 0.314939 0.064 Uiso 1 1 calc R U . . .
C57 C 0.88522(19) 0.9541(2) 0.32474(18) 0.0542(10) Uani 1 1 d . . . . .
H57 H 0.877777 1.000227 0.350739 0.065 Uiso 1 1 calc R U . . .
C58 C 0.84132(17) 0.8828(2) 0.30957(16) 0.0438(9) Uani 1 1 d . . . . .
H58 H 0.803702 0.880108 0.325218 0.053 Uiso 1 1 calc R U . . .
C59 C 0.81670(15) 0.6654(2) 0.36476(14) 0.0360(8) Uani 1 1 d . . . . .
C60 C 0.87586(18) 0.7035(3) 0.40295(16) 0.0518(10) Uani 1 1 d . . . . .
H60 H 0.887818 0.762691 0.394787 0.062 Uiso 1 1 calc R U . . .
C61 C 0.91743(19) 0.6574(3) 0.45231(17) 0.0612(11) Uani 1 1 d . . . . .
H61 H 0.957295 0.684989 0.477838 0.073 Uiso 1 1 calc R U . . .
C62 C 0.90114(19) 0.5711(3) 0.46464(17) 0.0535(10) Uani 1 1 d . . . . .
H62 H 0.929813 0.538771 0.498355 0.064 Uiso 1 1 calc R U . . .
C63 C 0.84304(19) 0.5325(3) 0.42760(17) 0.0514(10) Uani 1 1 d . . . . .
H63 H 0.831536 0.473083 0.435836 0.062 Uiso 1 1 calc R U . . .
C64 C 0.80108(17) 0.5790(2) 0.37847(15) 0.0433(9) Uani 1 1 d . . . . .
H64 H 0.760842 0.551332 0.353665 0.052 Uiso 1 1 calc R U . . .
C65 C 0.66024(15) 0.7059(2) 0.32805(15) 0.0373(8) Uani 1 1 d . . . . .
C66 C 0.67448(17) 0.7404(3) 0.38746(16) 0.0465(9) Uani 1 1 d . . . . .
H66 H 0.713441 0.776864 0.403345 0.056 Uiso 1 1 calc R U . . .
C67 C 0.63337(19) 0.7228(3) 0.42339(18) 0.0586(11) Uani 1 1 d . . . . .
H67 H 0.643269 0.747668 0.463453 0.070 Uiso 1 1 calc R U . . .
C68 C 0.5775(2) 0.6687(3) 0.4006(2) 0.0678(13) Uani 1 1 d . . . . .
H68 H 0.549173 0.655675 0.425374 0.081 Uiso 1 1 calc R U . . .
C69 C 0.56221(19) 0.6332(3) 0.3421(2) 0.0617(11) Uani 1 1 d . . . . .
H69 H 0.523614 0.595874 0.326786 0.074 Uiso 1 1 calc R U . . .
C70 C 0.60339(16) 0.6521(2) 0.30592(17) 0.0479(9) Uani 1 1 d . . . . .
H70 H 0.592692 0.628228 0.265546 0.057 Uiso 1 1 calc R U . . .
C71 C 0.61429(15) 0.7842(2) 0.19317(14) 0.0343(8) Uani 1 1 d . . . . .
C72 C 0.57682(16) 0.8412(2) 0.21793(16) 0.0430(9) Uani 1 1 d . . . . .
H72 H 0.596091 0.863864 0.258312 0.052 Uiso 1 1 calc R U . . .
C73 C 0.51165(17) 0.8658(3) 0.18490(18) 0.0520(10) Uani 1 1 d . . . . .
H73 H 0.486662 0.905239 0.202598 0.062 Uiso 1 1 calc R U . . .
C74 C 0.48289(18) 0.8330(3) 0.12626(18) 0.0578(11) Uani 1 1 d . . . . .
H74 H 0.438215 0.850123 0.103520 0.069 Uiso 1 1 calc R U . . .
C75 C 0.51895(18) 0.7758(3) 0.10092(17) 0.0558(10) Uani 1 1 d . . . . .
H75 H 0.499255 0.752868 0.060661 0.067 Uiso 1 1 calc R U . . .
C76 C 0.58409(17) 0.7515(2) 0.13413(16) 0.0466(9) Uani 1 1 d . . . . .
H76 H 0.608735 0.711709 0.116311 0.056 Uiso 1 1 calc R U . . .
C77 C 0.74269(15) 0.8065(2) 0.14784(14) 0.0351(8) Uani 1 1 d . . . . .
C78 C 0.70988(17) 0.8870(2) 0.12736(16) 0.0448(9) Uani 1 1 d . . . . .
H78 H 0.683987 0.914655 0.150372 0.054 Uiso 1 1 calc R U . . .
C79 C 0.71413(19) 0.9274(3) 0.07432(17) 0.0543(10) Uani 1 1 d . . . . .
H79 H 0.691255 0.982528 0.061421 0.065 Uiso 1 1 calc R U . . .
C80 C 0.75126(18) 0.8889(3) 0.03966(16) 0.0508(10) Uani 1 1 d . . . . .
H80 H 0.753951 0.916749 0.003020 0.061 Uiso 1 1 calc R U . . .
C81 C 0.78417(18) 0.8094(3) 0.05932(16) 0.0508(10) Uani 1 1 d . . . . .
H81 H 0.809807 0.781963 0.035980 0.061 Uiso 1 1 calc R U . . .
C82 C 0.78040(17) 0.7690(3) 0.11272(16) 0.0463(9) Uani 1 1 d . . . . .
H82 H 0.804062 0.714446 0.125737 0.056 Uiso 1 1 calc R U . . .
C83 C 0.5881(8) 0.9738(12) 0.5137(7) 0.082(4) Uani 0.343(2) 1 d D U P A -1
H83A H 0.573543 0.944014 0.473599 0.123 Uiso 0.343(2) 1 calc R U P A -1
H83B H 0.552973 1.015793 0.517013 0.123 Uiso 0.343(2) 1 calc R U P A -1
H83C H 0.595726 0.928755 0.546346 0.123 Uiso 0.343(2) 1 calc R U P A -1
C84 C 0.6538(7) 1.0250(9) 0.5202(6) 0.076(3) Uani 0.343(2) 1 d D U P A -1
H84A H 0.644494 1.070183 0.486901 0.091 Uiso 0.343(2) 1 calc R U P A -1
H84B H 0.665256 1.058264 0.559528 0.091 Uiso 0.343(2) 1 calc R U P A -1
C85 C 0.7109(7) 0.9770(9) 0.5188(6) 0.081(3) Uani 0.343(2) 1 d D U P A -1
H85A H 0.696135 0.935642 0.483357 0.097 Uiso 0.343(2) 1 calc R U P A -1
H85B H 0.723588 0.939093 0.556121 0.097 Uiso 0.343(2) 1 calc R U P A -1
C86 C 0.7841(6) 1.0267(10) 0.5145(6) 0.079(3) Uani 0.343(2) 1 d D U P A -1
H86A H 0.770365 1.066351 0.478054 0.095 Uiso 0.343(2) 1 calc R U P A -1
H86B H 0.798752 1.066880 0.550629 0.095 Uiso 0.343(2) 1 calc R U P A -1
C87 C 0.8559(8) 0.9733(11) 0.5107(7) 0.094(3) Uani 0.343(2) 1 d D U P A -1
H87A H 0.869705 0.931504 0.545950 0.113 Uiso 0.343(2) 1 calc R U P A -1
H87B H 0.843074 0.935961 0.473031 0.113 Uiso 0.343(2) 1 calc R U P A -1
C88 C 0.9112(8) 1.0203(10) 0.5102(6) 0.094(3) Uani 0.343(2) 1 d D U P A -1
H88A H 0.925503 1.054968 0.549004 0.113 Uiso 0.343(2) 1 calc R U P A -1
H88B H 0.896762 1.064501 0.476443 0.113 Uiso 0.343(2) 1 calc R U P A -1
C89 C 0.9705(7) 0.9765(10) 0.5039(5) 0.088(4) Uani 0.343(2) 1 d D U P A -1
H89A H 0.974115 0.916366 0.521917 0.132 Uiso 0.343(2) 1 calc R U P A -1
H89B H 1.010760 1.011522 0.525133 0.132 Uiso 0.343(2) 1 calc R U P A -1
H89C H 0.967145 0.971674 0.460218 0.132 Uiso 0.343(2) 1 calc R U P A -1
C83' C 0.4150(11) 0.965(2) 0.4856(12) 0.073(6) Uani 0.157(2) 1 d D U P A -2
H83D H 0.399080 1.010093 0.509076 0.109 Uiso 0.157(2) 1 calc R U P A -2
H83E H 0.402199 0.904925 0.496188 0.109 Uiso 0.157(2) 1 calc R U P A -2
H83F H 0.394458 0.975346 0.441580 0.109 Uiso 0.157(2) 1 calc R U P A -2
C84' C 0.4874(10) 0.9699(18) 0.5003(13) 0.054(4) Uani 0.157(2) 1 d D U P A -2
H84C H 0.500163 0.948912 0.543444 0.064 Uiso 0.157(2) 1 calc R U P A -2
H84D H 0.495520 0.917234 0.477114 0.064 Uiso 0.157(2) 1 calc R U P A -2
C85' C 0.5418(10) 1.017(2) 0.5024(14) 0.058(4) Uani 0.157(2) 1 d D U P A -2
H85C H 0.541734 1.068787 0.529784 0.070 Uiso 0.157(2) 1 calc R U P A -2
H85D H 0.533728 1.042706 0.460672 0.070 Uiso 0.157(2) 1 calc R U P A -2
C86' C 0.6248(9) 0.977(2) 0.5242(16) 0.070(3) Uani 0.157(2) 1 d D U P A -2
H86C H 0.635155 0.960796 0.568176 0.084 Uiso 0.157(2) 1 calc R U P A -2
H86D H 0.622987 0.919572 0.501848 0.084 Uiso 0.157(2) 1 calc R U P A -2
C87' C 0.6964(12) 1.0321(17) 0.5179(14) 0.073(3) Uani 0.157(2) 1 d D U P A -2
H87C H 0.682736 1.069255 0.480230 0.087 Uiso 0.157(2) 1 calc R U P A -2
H87D H 0.712086 1.073556 0.553213 0.087 Uiso 0.157(2) 1 calc R U P A -2
C88' C 0.7506(12) 0.9803(19) 0.5158(13) 0.071(4) Uani 0.157(2) 1 d D U P A -2
H88C H 0.730046 0.941143 0.479955 0.085 Uiso 0.157(2) 1 calc R U P A -2
H88D H 0.756767 0.940839 0.551937 0.085 Uiso 0.157(2) 1 calc R U P A -2
C89' C 0.8188(13) 0.989(2) 0.5132(14) 0.080(5) Uani 0.157(2) 1 d D U P A -2
H89D H 0.818838 0.987643 0.470289 0.120 Uiso 0.157(2) 1 calc R U P A -2
H89E H 0.846500 0.940260 0.536006 0.120 Uiso 0.157(2) 1 calc R U P A -2
H89F H 0.837464 1.046875 0.531575 0.120 Uiso 0.157(2) 1 calc R U P A -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
C1 C2 1.528(4) . ?
C1 C5 1.529(4) . ?
C1 C12 1.531(4) . ?
C1 C6 1.539(4) . ?
C2 C3 1.349(4) . ?
C2 C18 1.476(4) . ?
C3 C24 1.479(4) . ?
C3 C4 1.495(4) . ?
C4 C5 1.348(4) . ?
C4 C30 1.482(4) . ?
C5 C36 1.481(4) . ?
C6 C11 1.388(4) . ?
C6 C7 1.400(5) . ?
C7 C8 1.382(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.375(6) . ?
C8 H8 0.9500 . ?
C9 C10 1.379(6) . ?
C9 H9 0.9500 . ?
C10 C11 1.383(5) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C12 C13 1.382(5) . ?
C12 C17 1.391(5) . ?
C13 C14 1.387(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.362(6) . ?
C14 H14 0.9500 . ?
C15 C16 1.374(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.373(5) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 C23 1.393(5) . ?
C18 C19 1.400(5) . ?
C19 C20 1.383(5) . ?
C19 H19 0.9500 . ?
C20 C21 1.376(6) . ?
C20 H20 0.9500 . ?
C21 C22 1.361(6) . ?
C21 H21 0.9500 . ?
C22 C23 1.373(5) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C24 C25 1.384(4) . ?
C24 C29 1.386(4) . ?
C25 C26 1.381(5) . ?
C25 H25 0.9500 . ?
C26 C27 1.373(5) . ?
C26 H26 0.9500 . ?
C27 C28 1.380(5) . ?
C27 H27 0.9500 . ?
C28 C29 1.381(5) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C30 C35 1.384(4) . ?
C30 C31 1.384(4) . ?
C31 C32 1.384(5) . ?
C31 H31 0.9500 . ?
C32 C33 1.365(5) . ?
C32 H32 0.9500 . ?
C33 C34 1.371(5) . ?
C33 H33 0.9500 . ?
C34 C35 1.393(5) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C36 C41 1.392(4) . ?
C36 C37 1.397(4) . ?
C37 C38 1.375(4) . ?
C37 H37 0.9500 . ?
C38 C39 1.382(5) . ?
C38 H38 0.9500 . ?
C39 C40 1.370(5) . ?
C39 H39 0.9500 . ?
C40 C41 1.387(4) . ?
C40 H40 0.9500 . ?
C41 H41 0.9500 . ?
C42 C46 1.529(4) . ?
C42 C43 1.530(4) . ?
C42 C47 1.530(4) . ?
C42 C53 1.536(4) . ?
C43 C44 1.354(4) . ?
C43 C59 1.480(4) . ?
C44 C65 1.476(4) . ?
C44 C45 1.493(4) . ?
C45 C46 1.352(4) . ?
C45 C71 1.471(4) . ?
C46 C77 1.477(4) . ?
C47 C48 1.382(4) . ?
C47 C52 1.389(4) . ?
C48 C49 1.374(5) . ?
C48 H48 0.9500 . ?
C49 C50 1.372(5) . ?
C49 H49 0.9500 . ?
C50 C51 1.366(5) . ?
C50 H50 0.9500 . ?
C51 C52 1.370(5) . ?
C51 H51 0.9500 . ?
C52 H52 0.9500 . ?
C53 C54 1.384(4) . ?
C53 C58 1.387(4) . ?
C54 C55 1.386(5) . ?
C54 H54 0.9500 . ?
C55 C56 1.372(5) . ?
C55 H55 0.9500 . ?
C56 C57 1.375(5) . ?
C56 H56 0.9500 . ?
C57 C58 1.375(5) . ?
C57 H57 0.9500 . ?
C58 H58 0.9500 . ?
C59 C64 1.387(5) . ?
C59 C60 1.394(4) . ?
C60 C61 1.379(5) . ?
C60 H60 0.9500 . ?
C61 C62 1.380(5) . ?
C61 H61 0.9500 . ?
C62 C63 1.373(5) . ?
C62 H62 0.9500 . ?
C63 C64 1.382(5) . ?
C63 H63 0.9500 . ?
C64 H64 0.9500 . ?
C65 C70 1.388(5) . ?
C65 C66 1.397(5) . ?
C66 C67 1.372(5) . ?
C66 H66 0.9500 . ?
C67 C68 1.378(6) . ?
C67 H67 0.9500 . ?
C68 C69 1.382(6) . ?
C68 H68 0.9500 . ?
C69 C70 1.382(5) . ?
C69 H69 0.9500 . ?
C70 H70 0.9500 . ?
C71 C72 1.380(4) . ?
C71 C76 1.392(5) . ?
C72 C73 1.384(5) . ?
C72 H72 0.9500 . ?
C73 C74 1.381(5) . ?
C73 H73 0.9500 . ?
C74 C75 1.371(5) . ?
C74 H74 0.9500 . ?
C75 C76 1.383(5) . ?
C75 H75 0.9500 . ?
C76 H76 0.9500 . ?
C77 C78 1.389(4) . ?
C77 C82 1.393(4) . ?
C78 C79 1.379(5) . ?
C78 H78 0.9500 . ?
C79 C80 1.383(5) . ?
C79 H79 0.9500 . ?
C80 C81 1.373(5) . ?
C80 H80 0.9500 . ?
C81 C82 1.382(5) . ?
C81 H81 0.9500 . ?
C82 H82 0.9500 . ?
C83 C84 1.527(17) . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C84 C85 1.390(15) . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C85 C86 1.717(15) . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C86 C87 1.713(15) . ?
C86 H86A 0.9900 . ?
C86 H86B 0.9900 . ?
C87 C88 1.346(16) . ?
C87 H87A 0.9900 . ?
C87 H87B 0.9900 . ?
C88 C89 1.436(16) . ?
C88 H88A 0.9900 . ?
C88 H88B 0.9900 . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
C83' C84' 1.44(2) . ?
C83' H83D 0.9800 . ?
C83' H83E 0.9800 . ?
C83' H83F 0.9800 . ?
C84' C85' 1.319(17) . ?
C84' H84C 0.9900 . ?
C84' H84D 0.9900 . ?
C85' C86' 1.749(18) . ?
C85' H85C 0.9900 . ?
C85' H85D 0.9900 . ?
C86' C87' 1.739(19) . ?
C86' H86C 0.9900 . ?
C86' H86D 0.9900 . ?
C87' C88' 1.375(19) . ?
C87' H87C 0.9900 . ?
C87' H87D 0.9900 . ?
C88' C89' 1.44(2) . ?
C88' H88C 0.9900 . ?
C88' H88D 0.9900 . ?
C89' H89D 0.9800 . ?
C89' H89E 0.9800 . ?
C89' H89F 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
C2 C1 C5 102.2(2) . . ?
C2 C1 C12 107.2(2) . . ?
C5 C1 C12 111.9(3) . . ?
C2 C1 C6 112.8(3) . . ?
C5 C1 C6 105.5(2) . . ?
C12 C1 C6 116.4(3) . . ?
C3 C2 C18 127.8(3) . . ?
C3 C2 C1 109.7(3) . . ?
C18 C2 C1 121.9(3) . . ?
C2 C3 C24 126.0(3) . . ?
C2 C3 C4 109.3(3) . . ?
C24 C3 C4 124.7(3) . . ?
C5 C4 C30 127.3(3) . . ?
C5 C4 C3 109.0(3) . . ?
C30 C4 C3 123.7(3) . . ?
C4 C5 C36 128.3(3) . . ?
C4 C5 C1 109.8(3) . . ?
C36 C5 C1 121.3(2) . . ?
C11 C6 C7 117.6(3) . . ?
C11 C6 C1 121.7(3) . . ?
C7 C6 C1 120.3(3) . . ?
C8 C7 C6 120.6(3) . . ?
C8 C7 H7 119.7 . . ?
C6 C7 H7 119.7 . . ?
C9 C8 C7 120.9(4) . . ?
C9 C8 H8 119.6 . . ?
C7 C8 H8 119.6 . . ?
C8 C9 C10 119.2(4) . . ?
C8 C9 H9 120.4 . . ?
C10 C9 H9 120.4 . . ?
C9 C10 C11 120.3(4) . . ?
C9 C10 H10 119.9 . . ?
C11 C10 H10 119.9 . . ?
C10 C11 C6 121.3(4) . . ?
C10 C11 H11 119.3 . . ?
C6 C11 H11 119.3 . . ?
C13 C12 C17 118.1(3) . . ?
C13 C12 C1 123.1(3) . . ?
C17 C12 C1 118.6(3) . . ?
C12 C13 C14 120.1(4) . . ?
C12 C13 H13 120.0 . . ?
C14 C13 H13 120.0 . . ?
C15 C14 C13 121.3(4) . . ?
C15 C14 H14 119.4 . . ?
C13 C14 H14 119.4 . . ?
C14 C15 C16 118.9(4) . . ?
C14 C15 H15 120.5 . . ?
C16 C15 H15 120.5 . . ?
C17 C16 C15 120.7(4) . . ?
C17 C16 H16 119.6 . . ?
C15 C16 H16 119.6 . . ?
C16 C17 C12 120.8(3) . . ?
C16 C17 H17 119.6 . . ?
C12 C17 H17 119.6 . . ?
C23 C18 C19 116.9(3) . . ?
C23 C18 C2 120.5(3) . . ?
C19 C18 C2 122.6(3) . . ?
C20 C19 C18 120.7(4) . . ?
C20 C19 H19 119.6 . . ?
C18 C19 H19 119.6 . . ?
C21 C20 C19 120.5(4) . . ?
C21 C20 H20 119.7 . . ?
C19 C20 H20 119.7 . . ?
C22 C21 C20 119.6(4) . . ?
C22 C21 H21 120.2 . . ?
C20 C21 H21 120.2 . . ?
C21 C22 C23 120.5(4) . . ?
C21 C22 H22 119.8 . . ?
C23 C22 H22 119.8 . . ?
C22 C23 C18 121.8(4) . . ?
C22 C23 H23 119.1 . . ?
C18 C23 H23 119.1 . . ?
C25 C24 C29 118.1(3) . . ?
C25 C24 C3 120.1(3) . . ?
C29 C24 C3 121.9(3) . . ?
C26 C25 C24 120.9(3) . . ?
C26 C25 H25 119.5 . . ?
C24 C25 H25 119.5 . . ?
C27 C26 C25 120.4(4) . . ?
C27 C26 H26 119.8 . . ?
C25 C26 H26 119.8 . . ?
C26 C27 C28 119.4(3) . . ?
C26 C27 H27 120.3 . . ?
C28 C27 H27 120.3 . . ?
C27 C28 C29 120.1(4) . . ?
C27 C28 H28 120.0 . . ?
C29 C28 H28 120.0 . . ?
C28 C29 C24 121.1(3) . . ?
C28 C29 H29 119.5 . . ?
C24 C29 H29 119.5 . . ?
C35 C30 C31 118.0(3) . . ?
C35 C30 C4 120.7(3) . . ?
C31 C30 C4 121.3(3) . . ?
C30 C31 C32 121.2(3) . . ?
C30 C31 H31 119.4 . . ?
C32 C31 H31 119.4 . . ?
C33 C32 C31 120.4(4) . . ?
C33 C32 H32 119.8 . . ?
C31 C32 H32 119.8 . . ?
C32 C33 C34 119.4(3) . . ?
C32 C33 H33 120.3 . . ?
C34 C33 H33 120.3 . . ?
C33 C34 C35 120.7(4) . . ?
C33 C34 H34 119.7 . . ?
C35 C34 H34 119.7 . . ?
C30 C35 C34 120.4(3) . . ?
C30 C35 H35 119.8 . . ?
C34 C35 H35 119.8 . . ?
C41 C36 C37 117.8(3) . . ?
C41 C36 C5 122.2(3) . . ?
C37 C36 C5 119.9(3) . . ?
C38 C37 C36 121.2(3) . . ?
C38 C37 H37 119.4 . . ?
C36 C37 H37 119.4 . . ?
C37 C38 C39 120.3(3) . . ?
C37 C38 H38 119.9 . . ?
C39 C38 H38 119.9 . . ?
C40 C39 C38 119.4(3) . . ?
C40 C39 H39 120.3 . . ?
C38 C39 H39 120.3 . . ?
C39 C40 C41 120.7(3) . . ?
C39 C40 H40 119.7 . . ?
C41 C40 H40 119.7 . . ?
C40 C41 C36 120.6(3) . . ?
C40 C41 H41 119.7 . . ?
C36 C41 H41 119.7 . . ?
C46 C42 C43 102.8(2) . . ?
C46 C42 C47 113.3(3) . . ?
C43 C42 C47 106.2(2) . . ?
C46 C42 C53 107.4(2) . . ?
C43 C42 C53 112.1(3) . . ?
C47 C42 C53 114.5(2) . . ?
C44 C43 C59 128.6(3) . . ?
C44 C43 C42 109.3(3) . . ?
C59 C43 C42 121.3(3) . . ?
C43 C44 C65 126.1(3) . . ?
C43 C44 C45 109.2(3) . . ?
C65 C44 C45 124.7(3) . . ?
C46 C45 C71 126.3(3) . . ?
C46 C45 C44 109.5(3) . . ?
C71 C45 C44 124.2(3) . . ?
C45 C46 C77 128.5(3) . . ?
C45 C46 C42 109.2(3) . . ?
C77 C46 C42 121.9(3) . . ?
C48 C47 C52 117.8(3) . . ?
C48 C47 C42 120.3(3) . . ?
C52 C47 C42 121.7(3) . . ?
C49 C48 C47 121.1(3) . . ?
C49 C48 H48 119.4 . . ?
C47 C48 H48 119.4 . . ?
C50 C49 C48 120.0(4) . . ?
C50 C49 H49 120.0 . . ?
C48 C49 H49 120.0 . . ?
C51 C50 C49 119.6(4) . . ?
C51 C50 H50 120.2 . . ?
C49 C50 H50 120.2 . . ?
C50 C51 C52 120.6(3) . . ?
C50 C51 H51 119.7 . . ?
C52 C51 H51 119.7 . . ?
C51 C52 C47 120.7(3) . . ?
C51 C52 H52 119.6 . . ?
C47 C52 H52 119.6 . . ?
C54 C53 C58 118.2(3) . . ?
C54 C53 C42 121.5(3) . . ?
C58 C53 C42 120.2(3) . . ?
C53 C54 C55 120.5(3) . . ?
C53 C54 H54 119.8 . . ?
C55 C54 H54 119.8 . . ?
C56 C55 C54 120.4(3) . . ?
C56 C55 H55 119.8 . . ?
C54 C55 H55 119.8 . . ?
C55 C56 C57 119.5(3) . . ?
C55 C56 H56 120.3 . . ?
C57 C56 H56 120.3 . . ?
C56 C57 C58 120.2(3) . . ?
C56 C57 H57 119.9 . . ?
C58 C57 H57 119.9 . . ?
C57 C58 C53 121.0(3) . . ?
C57 C58 H58 119.5 . . ?
C53 C58 H58 119.5 . . ?
C64 C59 C60 117.3(3) . . ?
C64 C59 C43 120.0(3) . . ?
C60 C59 C43 122.6(3) . . ?
C61 C60 C59 121.6(4) . . ?
C61 C60 H60 119.2 . . ?
C59 C60 H60 119.2 . . ?
C60 C61 C62 120.0(3) . . ?
C60 C61 H61 120.0 . . ?
C62 C61 H61 120.0 . . ?
C63 C62 C61 119.2(3) . . ?
C63 C62 H62 120.4 . . ?
C61 C62 H62 120.4 . . ?
C62 C63 C64 120.7(4) . . ?
C62 C63 H63 119.6 . . ?
C64 C63 H63 119.6 . . ?
C63 C64 C59 121.1(3) . . ?
C63 C64 H64 119.4 . . ?
C59 C64 H64 119.4 . . ?
C70 C65 C66 118.4(3) . . ?
C70 C65 C44 121.4(3) . . ?
C66 C65 C44 120.2(3) . . ?
C67 C66 C65 121.4(3) . . ?
C67 C66 H66 119.3 . . ?
C65 C66 H66 119.3 . . ?
C66 C67 C68 119.1(4) . . ?
C66 C67 H67 120.4 . . ?
C68 C67 H67 120.4 . . ?
C67 C68 C69 120.9(4) . . ?
C67 C68 H68 119.6 . . ?
C69 C68 H68 119.6 . . ?
C70 C69 C68 119.6(4) . . ?
C70 C69 H69 120.2 . . ?
C68 C69 H69 120.2 . . ?
C69 C70 C65 120.6(4) . . ?
C69 C70 H70 119.7 . . ?
C65 C70 H70 119.7 . . ?
C72 C71 C76 117.8(3) . . ?
C72 C71 C45 121.8(3) . . ?
C76 C71 C45 120.3(3) . . ?
C71 C72 C73 121.1(3) . . ?
C71 C72 H72 119.5 . . ?
C73 C72 H72 119.5 . . ?
C74 C73 C72 120.1(4) . . ?
C74 C73 H73 120.0 . . ?
C72 C73 H73 120.0 . . ?
C75 C74 C73 119.8(3) . . ?
C75 C74 H74 120.1 . . ?
C73 C74 H74 120.1 . . ?
C74 C75 C76 119.8(4) . . ?
C74 C75 H75 120.1 . . ?
C76 C75 H75 120.1 . . ?
C75 C76 C71 121.3(4) . . ?
C75 C76 H76 119.3 . . ?
C71 C76 H76 119.3 . . ?
C78 C77 C82 117.1(3) . . ?
C78 C77 C46 119.9(3) . . ?
C82 C77 C46 122.9(3) . . ?
C79 C78 C77 121.3(3) . . ?
C79 C78 H78 119.3 . . ?
C77 C78 H78 119.3 . . ?
C78 C79 C80 120.9(4) . . ?
C78 C79 H79 119.6 . . ?
C80 C79 H79 119.6 . . ?
C81 C80 C79 118.6(3) . . ?
C81 C80 H80 120.7 . . ?
C79 C80 H80 120.7 . . ?
C80 C81 C82 120.7(4) . . ?
C80 C81 H81 119.6 . . ?
C82 C81 H81 119.6 . . ?
C81 C82 C77 121.4(3) . . ?
C81 C82 H82 119.3 . . ?
C77 C82 H82 119.3 . . ?
C84 C83 H83A 109.5 . . ?
C84 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
C84 C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C85 C84 C83 118.6(13) . . ?
C85 C84 H84A 107.7 . . ?
C83 C84 H84A 107.7 . . ?
C85 C84 H84B 107.7 . . ?
C83 C84 H84B 107.7 . . ?
H84A C84 H84B 107.1 . . ?
C84 C85 C86 123.4(12) . . ?
C84 C85 H85A 106.5 . . ?
C86 C85 H85A 106.5 . . ?
C84 C85 H85B 106.5 . . ?
C86 C85 H85B 106.5 . . ?
H85A C85 H85B 106.5 . . ?
C87 C86 C85 126.7(12) . . ?
C87 C86 H86A 105.6 . . ?
C85 C86 H86A 105.6 . . ?
C87 C86 H86B 105.6 . . ?
C85 C86 H86B 105.6 . . ?
H86A C86 H86B 106.1 . . ?
C88 C87 C86 120.8(13) . . ?
C88 C87 H87A 107.1 . . ?
C86 C87 H87A 107.1 . . ?
C88 C87 H87B 107.1 . . ?
C86 C87 H87B 107.1 . . ?
H87A C87 H87B 106.8 . . ?
C87 C88 C89 121.3(14) . . ?
C87 C88 H88A 107.0 . . ?
C89 C88 H88A 107.0 . . ?
C87 C88 H88B 107.0 . . ?
C89 C88 H88B 107.0 . . ?
H88A C88 H88B 106.8 . . ?
C88 C89 H89A 109.5 . . ?
C88 C89 H89B 109.5 . . ?
H89A C89 H89B 109.5 . . ?
C88 C89 H89C 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
C84' C83' H83D 109.5 . . ?
C84' C83' H83E 109.5 . . ?
H83D C83' H83E 109.5 . . ?
C84' C83' H83F 109.5 . . ?
H83D C83' H83F 109.5 . . ?
H83E C83' H83F 109.5 . . ?
C85' C84' C83' 149(2) . . ?
C85' C84' H84C 99.4 . . ?
C83' C84' H84C 99.4 . . ?
C85' C84' H84D 99.4 . . ?
C83' C84' H84D 99.4 . . ?
H84C C84' H84D 104.0 . . ?
C84' C85' C86' 126(2) . . ?
C84' C85' H85C 105.9 . . ?
C86' C85' H85C 105.9 . . ?
C84' C85' H85D 105.9 . . ?
C86' C85' H85D 105.9 . . ?
H85C C85' H85D 106.3 . . ?
C87' C86' C85' 127(2) . . ?
C87' C86' H86C 105.5 . . ?
C85' C86' H86C 105.5 . . ?
C87' C86' H86D 105.5 . . ?
C85' C86' H86D 105.5 . . ?
H86C C86' H86D 106.1 . . ?
C88' C87' C86' 117.5(19) . . ?
C88' C87' H87C 107.9 . . ?
C86' C87' H87C 107.9 . . ?
C88' C87' H87D 107.9 . . ?
C86' C87' H87D 107.9 . . ?
H87C C87' H87D 107.2 . . ?
C87' C88' C89' 140(3) . . ?
C87' C88' H88C 102.0 . . ?
C89' C88' H88C 102.0 . . ?
C87' C88' H88D 102.0 . . ?
C89' C88' H88D 102.0 . . ?
H88C C88' H88D 104.7 . . ?
C88' C89' H89D 109.5 . . ?
C88' C89' H89E 109.5 . . ?
H89D C89' H89E 109.5 . . ?
C88' C89' H89F 109.5 . . ?
H89D C89' H89F 109.5 . . ?
H89E C89' H89F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 C1 C2 C3 2.1(3) . . . . ?
C12 C1 C2 C3 119.9(3) . . . . ?
C6 C1 C2 C3 -110.7(3) . . . . ?
C5 C1 C2 C18 -169.8(3) . . . . ?
C12 C1 C2 C18 -52.0(4) . . . . ?
C6 C1 C2 C18 77.4(4) . . . . ?
C18 C2 C3 C24 -9.2(6) . . . . ?
C1 C2 C3 C24 179.5(3) . . . . ?
C18 C2 C3 C4 169.5(3) . . . . ?
C1 C2 C3 C4 -1.8(4) . . . . ?
C2 C3 C4 C5 0.6(4) . . . . ?
C24 C3 C4 C5 179.4(3) . . . . ?
C2 C3 C4 C30 -178.4(3) . . . . ?
C24 C3 C4 C30 0.4(5) . . . . ?
C30 C4 C5 C36 -8.7(5) . . . . ?
C3 C4 C5 C36 172.4(3) . . . . ?
C30 C4 C5 C1 179.7(3) . . . . ?
C3 C4 C5 C1 0.8(4) . . . . ?
C2 C1 C5 C4 -1.8(3) . . . . ?
C12 C1 C5 C4 -116.2(3) . . . . ?
C6 C1 C5 C4 116.3(3) . . . . ?
C2 C1 C5 C36 -174.0(3) . . . . ?
C12 C1 C5 C36 71.6(4) . . . . ?
C6 C1 C5 C36 -55.9(4) . . . . ?
C2 C1 C6 C11 -165.2(3) . . . . ?
C5 C1 C6 C11 84.1(4) . . . . ?
C12 C1 C6 C11 -40.7(4) . . . . ?
C2 C1 C6 C7 21.8(4) . . . . ?
C5 C1 C6 C7 -88.9(3) . . . . ?
C12 C1 C6 C7 146.3(3) . . . . ?
C11 C6 C7 C8 2.1(5) . . . . ?
C1 C6 C7 C8 175.3(3) . . . . ?
C6 C7 C8 C9 -0.5(6) . . . . ?
C7 C8 C9 C10 -0.7(7) . . . . ?
C8 C9 C10 C11 0.2(6) . . . . ?
C9 C10 C11 C6 1.4(6) . . . . ?
C7 C6 C11 C10 -2.5(5) . . . . ?
C1 C6 C11 C10 -175.7(3) . . . . ?
C2 C1 C12 C13 105.2(3) . . . . ?
C5 C1 C12 C13 -143.6(3) . . . . ?
C6 C1 C12 C13 -22.1(4) . . . . ?
C2 C1 C12 C17 -70.0(3) . . . . ?
C5 C1 C12 C17 41.2(4) . . . . ?
C6 C1 C12 C17 162.7(3) . . . . ?
C17 C12 C13 C14 -2.8(5) . . . . ?
C1 C12 C13 C14 -178.0(3) . . . . ?
C12 C13 C14 C15 1.6(6) . . . . ?
C13 C14 C15 C16 0.6(6) . . . . ?
C14 C15 C16 C17 -1.4(6) . . . . ?
C15 C16 C17 C12 0.1(5) . . . . ?
C13 C12 C17 C16 2.0(5) . . . . ?
C1 C12 C17 C16 177.5(3) . . . . ?
C3 C2 C18 C23 -39.1(5) . . . . ?
C1 C2 C18 C23 131.2(3) . . . . ?
C3 C2 C18 C19 143.4(4) . . . . ?
C1 C2 C18 C19 -46.2(5) . . . . ?
C23 C18 C19 C20 1.0(5) . . . . ?
C2 C18 C19 C20 178.5(3) . . . . ?
C18 C19 C20 C21 -0.6(6) . . . . ?
C19 C20 C21 C22 0.1(6) . . . . ?
C20 C21 C22 C23 -0.1(6) . . . . ?
C21 C22 C23 C18 0.6(6) . . . . ?
C19 C18 C23 C22 -1.0(5) . . . . ?
C2 C18 C23 C22 -178.6(3) . . . . ?
C2 C3 C24 C25 -50.2(5) . . . . ?
C4 C3 C24 C25 131.2(3) . . . . ?
C2 C3 C24 C29 129.9(4) . . . . ?
C4 C3 C24 C29 -48.7(5) . . . . ?
C29 C24 C25 C26 -2.6(5) . . . . ?
C3 C24 C25 C26 177.5(3) . . . . ?
C24 C25 C26 C27 1.5(5) . . . . ?
C25 C26 C27 C28 0.2(6) . . . . ?
C26 C27 C28 C29 -0.7(6) . . . . ?
C27 C28 C29 C24 -0.4(5) . . . . ?
C25 C24 C29 C28 2.0(5) . . . . ?
C3 C24 C29 C28 -178.0(3) . . . . ?
C5 C4 C30 C35 -52.8(5) . . . . ?
C3 C4 C30 C35 126.0(3) . . . . ?
C5 C4 C30 C31 129.2(4) . . . . ?
C3 C4 C30 C31 -52.1(4) . . . . ?
C35 C30 C31 C32 0.3(5) . . . . ?
C4 C30 C31 C32 178.4(3) . . . . ?
C30 C31 C32 C33 -0.3(5) . . . . ?
C31 C32 C33 C34 0.3(5) . . . . ?
C32 C33 C34 C35 -0.2(5) . . . . ?
C31 C30 C35 C34 -0.2(5) . . . . ?
C4 C30 C35 C34 -178.3(3) . . . . ?
C33 C34 C35 C30 0.2(5) . . . . ?
C4 C5 C36 C41 129.3(4) . . . . ?
C1 C5 C36 C41 -60.0(4) . . . . ?
C4 C5 C36 C37 -55.8(5) . . . . ?
C1 C5 C36 C37 114.8(3) . . . . ?
C41 C36 C37 C38 0.9(5) . . . . ?
C5 C36 C37 C38 -174.2(3) . . . . ?
C36 C37 C38 C39 -1.7(5) . . . . ?
C37 C38 C39 C40 0.7(5) . . . . ?
C38 C39 C40 C41 1.2(5) . . . . ?
C39 C40 C41 C36 -2.0(5) . . . . ?
C37 C36 C41 C40 1.0(5) . . . . ?
C5 C36 C41 C40 176.0(3) . . . . ?
C46 C42 C43 C44 1.2(3) . . . . ?
C47 C42 C43 C44 -118.0(3) . . . . ?
C53 C42 C43 C44 116.3(3) . . . . ?
C46 C42 C43 C59 171.7(3) . . . . ?
C47 C42 C43 C59 52.6(4) . . . . ?
C53 C42 C43 C59 -73.2(4) . . . . ?
C59 C43 C44 C65 8.2(6) . . . . ?
C42 C43 C44 C65 177.8(3) . . . . ?
C59 C43 C44 C45 -170.9(3) . . . . ?
C42 C43 C44 C45 -1.3(4) . . . . ?
C43 C44 C45 C46 0.9(4) . . . . ?
C65 C44 C45 C46 -178.2(3) . . . . ?
C43 C44 C45 C71 -178.3(3) . . . . ?
C65 C44 C45 C71 2.5(5) . . . . ?
C71 C45 C46 C77 6.3(6) . . . . ?
C44 C45 C46 C77 -172.9(3) . . . . ?
C71 C45 C46 C42 179.1(3) . . . . ?
C44 C45 C46 C42 -0.1(4) . . . . ?
C43 C42 C46 C45 -0.6(3) . . . . ?
C47 C42 C46 C45 113.5(3) . . . . ?
C53 C42 C46 C45 -119.0(3) . . . . ?
C43 C42 C46 C77 172.8(3) . . . . ?
C47 C42 C46 C77 -73.1(4) . . . . ?
C53 C42 C46 C77 54.4(4) . . . . ?
C46 C42 C47 C48 -27.5(4) . . . . ?
C43 C42 C47 C48 84.5(3) . . . . ?
C53 C42 C47 C48 -151.2(3) . . . . ?
C46 C42 C47 C52 158.1(3) . . . . ?
C43 C42 C47 C52 -89.8(3) . . . . ?
C53 C42 C47 C52 34.5(4) . . . . ?
C52 C47 C48 C49 -3.6(5) . . . . ?
C42 C47 C48 C49 -178.2(3) . . . . ?
C47 C48 C49 C50 -0.3(6) . . . . ?
C48 C49 C50 C51 3.0(6) . . . . ?
C49 C50 C51 C52 -1.7(6) . . . . ?
C50 C51 C52 C47 -2.3(6) . . . . ?
C48 C47 C52 C51 4.9(5) . . . . ?
C42 C47 C52 C51 179.4(3) . . . . ?
C46 C42 C53 C54 -97.5(3) . . . . ?
C43 C42 C53 C54 150.3(3) . . . . ?
C47 C42 C53 C54 29.2(4) . . . . ?
C46 C42 C53 C58 78.7(3) . . . . ?
C43 C42 C53 C58 -33.5(4) . . . . ?
C47 C42 C53 C58 -154.6(3) . . . . ?
C58 C53 C54 C55 4.3(5) . . . . ?
C42 C53 C54 C55 -179.4(3) . . . . ?
C53 C54 C55 C56 -0.3(5) . . . . ?
C54 C55 C56 C57 -3.9(6) . . . . ?
C55 C56 C57 C58 4.0(6) . . . . ?
C56 C57 C58 C53 0.1(6) . . . . ?
C54 C53 C58 C57 -4.2(5) . . . . ?
C42 C53 C58 C57 179.4(3) . . . . ?
C44 C43 C59 C64 54.1(5) . . . . ?
C42 C43 C59 C64 -114.5(3) . . . . ?
C44 C43 C59 C60 -130.6(4) . . . . ?
C42 C43 C59 C60 60.8(4) . . . . ?
C64 C59 C60 C61 0.2(5) . . . . ?
C43 C59 C60 C61 -175.2(3) . . . . ?
C59 C60 C61 C62 0.5(6) . . . . ?
C60 C61 C62 C63 -0.6(6) . . . . ?
C61 C62 C63 C64 0.0(6) . . . . ?
C62 C63 C64 C59 0.7(5) . . . . ?
C60 C59 C64 C63 -0.8(5) . . . . ?
C43 C59 C64 C63 174.8(3) . . . . ?
C43 C44 C65 C70 -126.1(4) . . . . ?
C45 C44 C65 C70 52.9(5) . . . . ?
C43 C44 C65 C66 51.9(5) . . . . ?
C45 C44 C65 C66 -129.1(3) . . . . ?
C70 C65 C66 C67 -0.5(5) . . . . ?
C44 C65 C66 C67 -178.6(3) . . . . ?
C65 C66 C67 C68 1.1(6) . . . . ?
C66 C67 C68 C69 -0.8(6) . . . . ?
C67 C68 C69 C70 -0.1(6) . . . . ?
C68 C69 C70 C65 0.6(6) . . . . ?
C66 C65 C70 C69 -0.3(5) . . . . ?
C44 C65 C70 C69 177.7(3) . . . . ?
C46 C45 C71 C72 -127.6(4) . . . . ?
C44 C45 C71 C72 51.5(5) . . . . ?
C46 C45 C71 C76 51.1(5) . . . . ?
C44 C45 C71 C76 -129.8(3) . . . . ?
C76 C71 C72 C73 -0.7(5) . . . . ?
C45 C71 C72 C73 178.0(3) . . . . ?
C71 C72 C73 C74 0.3(5) . . . . ?
C72 C73 C74 C75 0.3(6) . . . . ?
C73 C74 C75 C76 -0.3(6) . . . . ?
C74 C75 C76 C71 -0.1(6) . . . . ?
C72 C71 C76 C75 0.7(5) . . . . ?
C45 C71 C76 C75 -178.1(3) . . . . ?
C45 C46 C77 C78 42.0(5) . . . . ?
C42 C46 C77 C78 -130.1(3) . . . . ?
C45 C46 C77 C82 -140.4(4) . . . . ?
C42 C46 C77 C82 47.5(5) . . . . ?
C82 C77 C78 C79 0.5(5) . . . . ?
C46 C77 C78 C79 178.2(3) . . . . ?
C77 C78 C79 C80 0.1(6) . . . . ?
C78 C79 C80 C81 -0.3(6) . . . . ?
C79 C80 C81 C82 -0.2(5) . . . . ?
C80 C81 C82 C77 0.8(6) . . . . ?
C78 C77 C82 C81 -1.0(5) . . . . ?
C46 C77 C82 C81 -178.6(3) . . . . ?
C83 C84 C85 C86 170.4(11) . . . . ?
C84 C85 C86 C87 -178.3(12) . . . . ?
C85 C86 C87 C88 -177.0(13) . . . . ?
C86 C87 C88 C89 -176.8(11) . . . . ?
C83' C84' C85' C86' -176(4) . . . . ?
C84' C85' C86' C87' 171(2) . . . . ?
C85' C86' C87' C88' -156(3) . . . . ?
C86' C87' C88' C89' -177(4) . . . . ?

_refine_diff_density_max         0.383
_refine_diff_density_min         -0.286
_refine_diff_density_rms         0.062

####################################################################### 
# 
# 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_1b
_database_code_depnum_ccdc_archive 'CCDC 2214599'
loop_
_audit_author_name
_audit_author_address
'Nathalie Saffon'
;Institut de Chimie de Toulouse 
France
;
_audit_update_record             
;
2024-05-13 deposited with the CCDC.	2024-05-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C65 H78'
_chemical_formula_weight         859.27

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

_cell_length_a                   20.6440(13)
_cell_length_b                   13.3024(8)
_cell_length_c                   21.865(2)
_cell_angle_alpha                90
_cell_angle_beta                 111.818(2)
_cell_angle_gamma                90
_cell_volume                     5574.3(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    9182
_cell_measurement_theta_min      3.01
_cell_measurement_theta_max      30.12

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.024
_exptl_crystal_F_000             1872
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.220
_exptl_absorpt_coefficient_mu    0.057
_shelx_estimated_absorpt_T_min   0.985
_shelx_estimated_absorpt_T_max   0.988
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7101
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   'SADABS (Bruker-AXS)'
_exptl_absorpt_special_details   
;
SADABS-2016/2 Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10.
;
_diffrn_ambient_temperature      193(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker D8-Venture Photon III-C14 detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 7.3910
_diffrn_reflns_number            152698
_diffrn_reflns_av_unetI/netI     0.0258
_diffrn_reflns_av_R_equivalents  0.0643
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         3.015
_diffrn_reflns_theta_max         30.558
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             8531
_reflns_number_gt                6367
_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       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT (Sheldrick 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0865P)²+2.5811P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_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         8531
_refine_ls_number_parameters     337
_refine_ls_number_restraints     136
_refine_ls_R_factor_all          0.0783
_refine_ls_R_factor_gt           0.0565
_refine_ls_wR_factor_ref         0.1645
_refine_ls_wR_factor_gt          0.1462
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_restrained_S_all      1.016
_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
C1 C 0.500000 0.82492(10) 0.250000 0.0239(3) Uani 1 2 d S T P . .
C2 C 0.51971(5) 0.75212(8) 0.30866(5) 0.02464(19) Uani 1 1 d . . . . .
C3 C 0.51326(5) 0.65621(8) 0.28649(5) 0.0250(2) Uani 1 1 d . . . . .
C4 C 0.56684(5) 0.88515(8) 0.26112(5) 0.0260(2) Uani 1 1 d . . . . .
C5 C 0.58057(7) 0.97631(10) 0.29441(7) 0.0409(3) Uani 1 1 d . . . . .
H5 H 0.544358 1.009588 0.303392 0.049 Uiso 1 1 calc R U . . .
C6 C 0.64649(8) 1.01963(12) 0.31478(8) 0.0503(4) Uani 1 1 d . . . . .
H6 H 0.654188 1.081995 0.337545 0.060 Uiso 1 1 calc R U . . .
C7 C 0.70128(6) 0.97493(11) 0.30302(6) 0.0387(3) Uani 1 1 d . . . . .
C8 C 0.68695(6) 0.88467(10) 0.26870(6) 0.0374(3) Uani 1 1 d . . . . .
H8 H 0.722981 0.852116 0.259021 0.045 Uiso 1 1 calc R U . . .
C9 C 0.62117(6) 0.84069(9) 0.24812(6) 0.0325(2) Uani 1 1 d . . . . .
H9 H 0.613268 0.778915 0.224666 0.039 Uiso 1 1 calc R U . . .
C10 C 0.77514(7) 1.01943(14) 0.33148(7) 0.0514(4) Uani 1 1 d . . . . .
C11 C 0.77325(10) 1.13444(16) 0.33017(10) 0.0762(6) Uani 1 1 d . . . . .
H11A H 0.746470 1.157558 0.285274 0.114 Uiso 1 1 calc R U . . .
H11B H 0.820969 1.160599 0.344425 0.114 Uiso 1 1 calc R U . . .
H11C H 0.751101 1.158824 0.359975 0.114 Uiso 1 1 calc R U . . .
C12 C 0.80972(9) 0.98344(15) 0.40288(8) 0.0632(5) Uani 1 1 d . . . . .
H12A H 0.782904 1.007816 0.428636 0.095 Uiso 1 1 calc R U . . .
H12B H 0.857432 1.009687 0.421802 0.095 Uiso 1 1 calc R U . . .
H12C H 0.810936 0.909795 0.403876 0.095 Uiso 1 1 calc R U . . .
C13 C 0.81931(10) 0.9833(2) 0.29315(11) 0.0993(10) Uani 1 1 d . . . . .
H13A H 0.827260 0.910804 0.299569 0.149 Uiso 1 1 calc R U . . .
H13B H 0.864236 1.018524 0.309122 0.149 Uiso 1 1 calc R U . . .
H13C H 0.794787 0.997517 0.246176 0.149 Uiso 1 1 calc R U . . .
C14 C 0.55338(5) 0.78825(8) 0.37718(5) 0.0257(2) Uani 1 1 d . . . . .
C15 C 0.52734(6) 0.86896(9) 0.40142(5) 0.0325(2) Uani 1 1 d . . . . .
H15 H 0.484275 0.898620 0.374599 0.039 Uiso 1 1 calc R U . . .
C16 C 0.56319(6) 0.90698(9) 0.46416(6) 0.0344(2) Uani 1 1 d . . . . .
H16 H 0.543982 0.962282 0.479145 0.041 Uiso 1 1 calc R U . . .
C17 C 0.62626(6) 0.86658(9) 0.50560(5) 0.0318(2) Uani 1 1 d D . . . .
C20 C 0.66936(11) 0.91090(16) 0.57305(9) 0.0416(4) Uani 0.916(3) 1 d D U P A 1
C21 C 0.62639(11) 0.98384(15) 0.59683(8) 0.0600(5) Uani 0.916(3) 1 d D U P A 1
H21A H 0.613386 1.042315 0.567501 0.090 Uiso 0.916(3) 1 calc R U P A 1
H21B H 0.654163 1.005941 0.641725 0.090 Uiso 0.916(3) 1 calc R U P A 1
H21C H 0.584097 0.949980 0.596495 0.090 Uiso 0.916(3) 1 calc R U P A 1
C22 C 0.73132(10) 0.96768(16) 0.56688(10) 0.0641(5) Uani 0.916(3) 1 d D U P A 1
H22A H 0.760292 0.920778 0.553602 0.096 Uiso 0.916(3) 1 calc R U P A 1
H22B H 0.759246 0.997803 0.609451 0.096 Uiso 0.916(3) 1 calc R U P A 1
H22C H 0.714003 1.020720 0.533658 0.096 Uiso 0.916(3) 1 calc R U P A 1
C23 C 0.69659(15) 0.82700(16) 0.62387(8) 0.0762(7) Uani 0.916(3) 1 d D U P A 1
H23A H 0.657394 0.785867 0.624327 0.114 Uiso 0.916(3) 1 calc R U P A 1
H23B H 0.720598 0.856449 0.667575 0.114 Uiso 0.916(3) 1 calc R U P A 1
H23C H 0.729273 0.784827 0.612306 0.114 Uiso 0.916(3) 1 calc R U P A 1
C20' C 0.6622(11) 0.9141(17) 0.5752(9) 0.056(4) Uani 0.084(3) 1 d D U P A 2
C21' C 0.6225(11) 0.8921(17) 0.6210(8) 0.063(4) Uani 0.084(3) 1 d D U P A 2
H21D H 0.604677 0.823098 0.613941 0.095 Uiso 0.084(3) 1 calc R U P A 2
H21E H 0.583364 0.939139 0.611355 0.095 Uiso 0.084(3) 1 calc R U P A 2
H21F H 0.654133 0.900247 0.667000 0.095 Uiso 0.084(3) 1 calc R U P A 2
C22' C 0.6696(12) 1.0286(13) 0.5705(11) 0.071(4) Uani 0.084(3) 1 d D U P A 2
H22D H 0.702273 1.054292 0.612694 0.106 Uiso 0.084(3) 1 calc R U P A 2
H22E H 0.623991 1.060534 0.560036 0.106 Uiso 0.084(3) 1 calc R U P A 2
H22F H 0.687387 1.043948 0.535726 0.106 Uiso 0.084(3) 1 calc R U P A 2
C23' C 0.7381(10) 0.8785(18) 0.6079(10) 0.070(4) Uani 0.084(3) 1 d D U P A 2
H23D H 0.758838 0.907775 0.652053 0.104 Uiso 0.084(3) 1 calc R U P A 2
H23E H 0.764681 0.899950 0.581246 0.104 Uiso 0.084(3) 1 calc R U P A 2
H23F H 0.739142 0.804991 0.611250 0.104 Uiso 0.084(3) 1 calc R U P A 2
C18 C 0.65135(6) 0.78425(10) 0.48146(6) 0.0393(3) Uani 1 1 d . . . . .
H18 H 0.693808 0.753499 0.508715 0.047 Uiso 1 1 calc R U . . .
C19 C 0.61611(6) 0.74623(9) 0.41899(6) 0.0354(3) Uani 1 1 d . . . . .
H19 H 0.635019 0.690338 0.404245 0.042 Uiso 1 1 calc R U . . .
C24 C 0.53104(5) 0.56382(8) 0.32689(5) 0.0257(2) Uani 1 1 d . . . . .
C25 C 0.50872(6) 0.54876(8) 0.37908(5) 0.0290(2) Uani 1 1 d . . . . .
H25 H 0.483097 0.600131 0.390243 0.035 Uiso 1 1 calc R U . . .
C26 C 0.52339(6) 0.45963(9) 0.41511(6) 0.0322(2) Uani 1 1 d . . . . .
H26 H 0.507349 0.451320 0.450281 0.039 Uiso 1 1 calc R U . . .
C27 C 0.56096(6) 0.38259(8) 0.40074(6) 0.0327(2) Uani 1 1 d . . . . .
C28 C 0.58456(7) 0.39915(9) 0.34945(6) 0.0368(3) Uani 1 1 d . . . . .
H28 H 0.611385 0.348566 0.339171 0.044 Uiso 1 1 calc R U . . .
C29 C 0.56994(6) 0.48721(9) 0.31319(6) 0.0333(2) Uani 1 1 d . . . . .
H29 H 0.586601 0.495715 0.278449 0.040 Uiso 1 1 calc R U . . .
C30 C 0.57551(8) 0.28184(10) 0.43726(8) 0.0464(3) Uani 1 1 d . . . . .
C31 C 0.54920(11) 0.27986(13) 0.49414(9) 0.0651(5) Uani 1 1 d . . . . .
H31A H 0.571581 0.333948 0.525257 0.098 Uiso 1 1 calc R U . . .
H31B H 0.560678 0.214919 0.516782 0.098 Uiso 1 1 calc R U . . .
H31C H 0.498504 0.289456 0.476780 0.098 Uiso 1 1 calc R U . . .
C32 C 0.65440(11) 0.26208(16) 0.46566(11) 0.0726(6) Uani 1 1 d . . . . .
H32A H 0.671823 0.259000 0.429673 0.109 Uiso 1 1 calc R U . . .
H32B H 0.663735 0.198051 0.489539 0.109 Uiso 1 1 calc R U . . .
H32C H 0.678020 0.316561 0.495888 0.109 Uiso 1 1 calc R U . . .
C33 C 0.53861(14) 0.19898(12) 0.38788(12) 0.0770(6) Uani 1 1 d . . . . .
H33A H 0.488206 0.211403 0.370210 0.116 Uiso 1 1 calc R U . . .
H33B H 0.548144 0.133591 0.410105 0.116 Uiso 1 1 calc R U . . .
H33C H 0.555883 0.198976 0.351758 0.116 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C4 1.5348(12) . ?
C1 C4 1.5349(12) 2_655 ?
C1 C2 1.5364(13) 2_655 ?
C1 C2 1.5364(13) . ?
C2 C3 1.3537(14) . ?
C2 C14 1.4780(14) . ?
C3 C24 1.4779(14) . ?
C3 C3 1.4822(19) 2_655 ?
C4 C9 1.3877(15) . ?
C4 C5 1.3882(15) . ?
C5 C6 1.3899(18) . ?
C5 H5 0.9500 . ?
C6 C7 1.384(2) . ?
C6 H6 0.9500 . ?
C7 C8 1.3884(19) . ?
C7 C10 1.5353(17) . ?
C8 C9 1.3909(16) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C10 C13 1.527(3) . ?
C10 C11 1.530(3) . ?
C10 C12 1.532(2) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.3907(14) . ?
C14 C19 1.3947(15) . ?
C15 C16 1.3895(15) . ?
C15 H15 0.9500 . ?
C16 C17 1.3885(16) . ?
C16 H16 0.9500 . ?
C17 C18 1.3962(16) . ?
C17 C20 1.529(2) . ?
C17 C20' 1.557(17) . ?
C20 C23 1.527(3) . ?
C20 C21 1.530(3) . ?
C20 C22 1.534(3) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C20' C23' 1.536(18) . ?
C20' C22' 1.538(18) . ?
C20' C21' 1.541(18) . ?
C21' H21D 0.9800 . ?
C21' H21E 0.9800 . ?
C21' H21F 0.9800 . ?
C22' H22D 0.9800 . ?
C22' H22E 0.9800 . ?
C22' H22F 0.9800 . ?
C23' H23D 0.9800 . ?
C23' H23E 0.9800 . ?
C23' H23F 0.9800 . ?
C18 C19 1.3829(16) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C24 C25 1.3947(14) . ?
C24 C29 1.3971(15) . ?
C25 C26 1.3931(15) . ?
C25 H25 0.9500 . ?
C26 C27 1.3899(16) . ?
C26 H26 0.9500 . ?
C27 C28 1.3961(17) . ?
C27 C30 1.5317(16) . ?
C28 C29 1.3835(16) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C30 C31 1.531(2) . ?
C30 C33 1.533(3) . ?
C30 C32 1.535(2) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 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 C1 C4 117.06(12) . 2_655 ?
C4 C1 C2 113.89(5) . 2_655 ?
C4 C1 C2 104.66(5) 2_655 2_655 ?
C4 C1 C2 104.67(5) . . ?
C4 C1 C2 113.89(5) 2_655 . ?
C2 C1 C2 101.86(11) 2_655 . ?
C3 C2 C14 128.03(9) . . ?
C3 C2 C1 109.56(9) . . ?
C14 C2 C1 121.34(9) . . ?
C2 C3 C24 126.88(9) . . ?
C2 C3 C3 109.47(6) . 2_655 ?
C24 C3 C3 123.63(6) . 2_655 ?
C9 C4 C5 117.17(10) . . ?
C9 C4 C1 119.50(9) . . ?
C5 C4 C1 122.38(9) . . ?
C4 C5 C6 121.00(12) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 H5 119.5 . . ?
C7 C6 C5 122.20(12) . . ?
C7 C6 H6 118.9 . . ?
C5 C6 H6 118.9 . . ?
C6 C7 C8 116.57(11) . . ?
C6 C7 C10 121.08(13) . . ?
C8 C7 C10 122.18(13) . . ?
C7 C8 C9 121.67(11) . . ?
C7 C8 H8 119.2 . . ?
C9 C8 H8 119.2 . . ?
C4 C9 C8 121.38(11) . . ?
C4 C9 H9 119.3 . . ?
C8 C9 H9 119.3 . . ?
C13 C10 C11 108.68(17) . . ?
C13 C10 C12 108.29(17) . . ?
C11 C10 C12 109.29(14) . . ?
C13 C10 C7 111.22(13) . . ?
C11 C10 C7 111.30(14) . . ?
C12 C10 C7 107.99(12) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 C19 117.13(10) . . ?
C15 C14 C2 122.31(9) . . ?
C19 C14 C2 120.41(9) . . ?
C16 C15 C14 121.18(10) . . ?
C16 C15 H15 119.4 . . ?
C14 C15 H15 119.4 . . ?
C17 C16 C15 121.98(10) . . ?
C17 C16 H16 119.0 . . ?
C15 C16 H16 119.0 . . ?
C16 C17 C18 116.52(10) . . ?
C16 C17 C20 123.26(12) . . ?
C18 C17 C20 120.15(12) . . ?
C16 C17 C20' 118.1(9) . . ?
C18 C17 C20' 125.4(9) . . ?
C23 C20 C17 110.17(15) . . ?
C23 C20 C21 108.63(18) . . ?
C17 C20 C21 111.67(15) . . ?
C23 C20 C22 109.28(19) . . ?
C17 C20 C22 108.08(15) . . ?
C21 C20 C22 108.98(17) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C23' C20' C22' 103.1(16) . . ?
C23' C20' C21' 109.6(17) . . ?
C22' C20' C21' 108.8(17) . . ?
C23' C20' C17 111.3(14) . . ?
C22' C20' C17 111.1(15) . . ?
C21' C20' C17 112.6(14) . . ?
C20' C21' H21D 109.5 . . ?
C20' C21' H21E 109.5 . . ?
H21D C21' H21E 109.5 . . ?
C20' C21' H21F 109.5 . . ?
H21D C21' H21F 109.5 . . ?
H21E C21' H21F 109.5 . . ?
C20' C22' H22D 109.5 . . ?
C20' C22' H22E 109.5 . . ?
H22D C22' H22E 109.5 . . ?
C20' C22' H22F 109.5 . . ?
H22D C22' H22F 109.5 . . ?
H22E C22' H22F 109.5 . . ?
C20' C23' H23D 109.5 . . ?
C20' C23' H23E 109.5 . . ?
H23D C23' H23E 109.5 . . ?
C20' C23' H23F 109.5 . . ?
H23D C23' H23F 109.5 . . ?
H23E C23' H23F 109.5 . . ?
C19 C18 C17 121.83(11) . . ?
C19 C18 H18 119.1 . . ?
C17 C18 H18 119.1 . . ?
C18 C19 C14 121.34(10) . . ?
C18 C19 H19 119.3 . . ?
C14 C19 H19 119.3 . . ?
C25 C24 C29 117.48(10) . . ?
C25 C24 C3 121.62(9) . . ?
C29 C24 C3 120.89(9) . . ?
C26 C25 C24 121.10(10) . . ?
C26 C25 H25 119.5 . . ?
C24 C25 H25 119.5 . . ?
C27 C26 C25 121.46(10) . . ?
C27 C26 H26 119.3 . . ?
C25 C26 H26 119.3 . . ?
C26 C27 C28 117.12(10) . . ?
C26 C27 C30 123.02(11) . . ?
C28 C27 C30 119.84(11) . . ?
C29 C28 C27 121.80(10) . . ?
C29 C28 H28 119.1 . . ?
C27 C28 H28 119.1 . . ?
C28 C29 C24 121.01(10) . . ?
C28 C29 H29 119.5 . . ?
C24 C29 H29 119.5 . . ?
C31 C30 C27 112.25(12) . . ?
C31 C30 C33 109.05(15) . . ?
C27 C30 C33 108.19(13) . . ?
C31 C30 C32 108.18(14) . . ?
C27 C30 C32 109.49(13) . . ?
C33 C30 C32 109.67(16) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C4 C1 C2 C3 -117.93(9) . . . . ?
C4 C1 C2 C3 113.00(10) 2_655 . . . ?
C2 C1 C2 C3 0.92(5) 2_655 . . . ?
C4 C1 C2 C14 51.13(11) . . . . ?
C4 C1 C2 C14 -77.93(11) 2_655 . . . ?
C2 C1 C2 C14 169.99(11) 2_655 . . . ?
C14 C2 C3 C24 8.00(17) . . . . ?
C1 C2 C3 C24 176.14(8) . . . . ?
C14 C2 C3 C3 -170.44(11) . . . 2_655 ?
C1 C2 C3 C3 -2.30(13) . . . 2_655 ?
C4 C1 C4 C9 -157.01(11) 2_655 . . . ?
C2 C1 C4 C9 -34.53(13) 2_655 . . . ?
C2 C1 C4 C9 75.85(11) . . . . ?
C4 C1 C4 C5 34.46(10) 2_655 . . . ?
C2 C1 C4 C5 156.94(11) 2_655 . . . ?
C2 C1 C4 C5 -92.68(13) . . . . ?
C9 C4 C5 C6 -1.2(2) . . . . ?
C1 C4 C5 C6 167.55(13) . . . . ?
C4 C5 C6 C7 0.1(2) . . . . ?
C5 C6 C7 C8 1.0(2) . . . . ?
C5 C6 C7 C10 -174.38(14) . . . . ?
C6 C7 C8 C9 -1.0(2) . . . . ?
C10 C7 C8 C9 174.31(12) . . . . ?
C5 C4 C9 C8 1.21(18) . . . . ?
C1 C4 C9 C8 -167.91(10) . . . . ?
C7 C8 C9 C4 -0.11(19) . . . . ?
C6 C7 C10 C13 -159.15(18) . . . . ?
C8 C7 C10 C13 25.8(2) . . . . ?
C6 C7 C10 C11 -37.8(2) . . . . ?
C8 C7 C10 C11 147.11(15) . . . . ?
C6 C7 C10 C12 82.2(2) . . . . ?
C8 C7 C10 C12 -92.92(17) . . . . ?
C3 C2 C14 C15 -143.36(12) . . . . ?
C1 C2 C14 C15 49.75(14) . . . . ?
C3 C2 C14 C19 41.19(17) . . . . ?
C1 C2 C14 C19 -125.70(11) . . . . ?
C19 C14 C15 C16 1.20(18) . . . . ?
C2 C14 C15 C16 -174.39(11) . . . . ?
C14 C15 C16 C17 -0.1(2) . . . . ?
C15 C16 C17 C18 -1.16(19) . . . . ?
C15 C16 C17 C20 175.84(15) . . . . ?
C15 C16 C17 C20' -179.6(10) . . . . ?
C16 C17 C20 C23 136.68(18) . . . . ?
C18 C17 C20 C23 -46.4(2) . . . . ?
C16 C17 C20 C21 15.9(2) . . . . ?
C18 C17 C20 C21 -167.23(16) . . . . ?
C16 C17 C20 C22 -103.99(17) . . . . ?
C18 C17 C20 C22 72.9(2) . . . . ?
C16 C17 C20' C23' -166.5(13) . . . . ?
C18 C17 C20' C23' 15(2) . . . . ?
C16 C17 C20' C22' -52.3(18) . . . . ?
C18 C17 C20' C22' 129.4(14) . . . . ?
C16 C17 C20' C21' 70.0(17) . . . . ?
C18 C17 C20' C21' -108.4(15) . . . . ?
C16 C17 C18 C19 1.4(2) . . . . ?
C20 C17 C18 C19 -175.69(15) . . . . ?
C20' C17 C18 C19 179.8(11) . . . . ?
C17 C18 C19 C14 -0.4(2) . . . . ?
C15 C14 C19 C18 -0.95(19) . . . . ?
C2 C14 C19 C18 174.73(12) . . . . ?
C2 C3 C24 C25 48.24(16) . . . . ?
C3 C3 C24 C25 -133.53(13) 2_655 . . . ?
C2 C3 C24 C29 -133.02(12) . . . . ?
C3 C3 C24 C29 45.22(18) 2_655 . . . ?
C29 C24 C25 C26 -1.44(17) . . . . ?
C3 C24 C25 C26 177.35(10) . . . . ?
C24 C25 C26 C27 0.28(18) . . . . ?
C25 C26 C27 C28 1.21(18) . . . . ?
C25 C26 C27 C30 -177.35(12) . . . . ?
C26 C27 C28 C29 -1.55(19) . . . . ?
C30 C27 C28 C29 177.06(13) . . . . ?
C27 C28 C29 C24 0.4(2) . . . . ?
C25 C24 C29 C28 1.11(17) . . . . ?
C3 C24 C29 C28 -177.69(11) . . . . ?
C26 C27 C30 C31 -4.6(2) . . . . ?
C28 C27 C30 C31 176.87(14) . . . . ?
C26 C27 C30 C33 115.77(16) . . . . ?
C28 C27 C30 C33 -62.76(18) . . . . ?
C26 C27 C30 C32 -124.75(15) . . . . ?
C28 C27 C30 C32 56.72(18) . . . . ?

_refine_diff_density_max         0.347
_refine_diff_density_min         -0.210
_refine_diff_density_rms         0.045

####################################################################### 
# 
# 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_6c
_database_code_depnum_ccdc_archive 'CCDC 2214605'
loop_
_audit_author_name
_audit_author_address
'Nathalie Saffon'
;Institut de Chimie de Toulouse 
France
;
_audit_update_record             
;
2024-05-13 deposited with the CCDC.	2024-05-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C47 H38'
_chemical_formula_sum            'C47 H38'
_chemical_formula_weight         602.77

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'

_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                   10.6181(5)
_cell_length_b                   10.9815(6)
_cell_length_c                   16.4791(9)
_cell_angle_alpha                100.650(2)
_cell_angle_beta                 106.0590(19)
_cell_angle_gamma                91.5785(19)
_cell_volume                     1808.41(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    9988
_cell_measurement_theta_min      2.51
_cell_measurement_theta_max      27.31

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.107
_exptl_crystal_F_000             640
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    0.062
_shelx_estimated_absorpt_T_min   0.975
_shelx_estimated_absorpt_T_max   0.996
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6944
_exptl_absorpt_correction_T_max  0.7374
_exptl_absorpt_process_details   'SADABS (Bruker-AXS)'
_exptl_absorpt_special_details   
;
SADABS-2016/2 Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10.
;
_diffrn_ambient_temperature      193(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker D8-Venture Photon III-C14 detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 7.3910
_diffrn_reflns_number            85443
_diffrn_reflns_av_unetI/netI     0.0448
_diffrn_reflns_av_R_equivalents  0.0853
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.511
_diffrn_reflns_theta_max         28.323
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             8989
_reflns_number_gt                5588
_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. 
  
 Structure factors included contributions from the .fab file. 
  
 _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       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT (Sheldrick 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0897P)²+0.4366P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_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         8989
_refine_ls_number_parameters     430
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1002
_refine_ls_R_factor_gt           0.0575
_refine_ls_wR_factor_ref         0.1796
_refine_ls_wR_factor_gt          0.1530
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_restrained_S_all      1.016
_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
C1 C 0.38289(18) 0.62735(15) 0.19797(11) 0.0322(4) Uani 1 1 d . . . . .
C2 C 0.33696(18) 0.75353(15) 0.17916(11) 0.0319(4) Uani 1 1 d . . . . .
C3 C 0.29306(17) 0.81605(15) 0.24456(11) 0.0299(4) Uani 1 1 d . . . . .
C4 C 0.31789(17) 0.74521(15) 0.31463(11) 0.0292(4) Uani 1 1 d . . . . .
C5 C 0.34989(17) 0.62891(15) 0.28384(11) 0.0316(4) Uani 1 1 d . . . . .
C6 C 0.53313(18) 0.62463(17) 0.21675(11) 0.0357(4) Uani 1 1 d . . . . .
C7 C 0.5959(2) 0.5153(2) 0.22469(16) 0.0527(6) Uani 1 1 d . . . . .
H7 H 0.544618 0.439850 0.217984 0.063 Uiso 1 1 calc R U . . .
C8 C 0.7307(2) 0.5146(2) 0.24205(19) 0.0654(7) Uani 1 1 d . . . . .
H8 H 0.769813 0.438433 0.246691 0.079 Uiso 1 1 calc R U . . .
C9 C 0.8100(2) 0.6210(2) 0.25281(18) 0.0613(6) Uani 1 1 d . . . . .
C10 C 0.7496(2) 0.7304(2) 0.24874(17) 0.0562(6) Uani 1 1 d . . . . .
H10 H 0.801994 0.806107 0.258586 0.067 Uiso 1 1 calc R U . . .
C11 C 0.6142(2) 0.73222(18) 0.23063(13) 0.0428(5) Uani 1 1 d . . . . .
H11 H 0.576018 0.809080 0.227649 0.051 Uiso 1 1 calc R U . . .
C12 C 0.9560(3) 0.6169(3) 0.2658(3) 0.1059(13) Uani 1 1 d . . . . .
H12A H 0.973452 0.536625 0.235383 0.159 Uiso 1 1 calc R U . . .
H12B H 1.001189 0.627369 0.327491 0.159 Uiso 1 1 calc R U . . .
H12C H 0.988081 0.684059 0.243050 0.159 Uiso 1 1 calc R U . . .
C13 C 0.30266(18) 0.52199(16) 0.12486(11) 0.0337(4) Uani 1 1 d . . . . .
C14 C 0.3528(2) 0.44996(18) 0.06447(13) 0.0446(5) Uani 1 1 d . . . . .
H14 H 0.442578 0.464385 0.066963 0.054 Uiso 1 1 calc R U . . .
C15 C 0.2731(2) 0.35670(19) 0.00019(14) 0.0509(5) Uani 1 1 d . . . . .
H15 H 0.309791 0.308408 -0.040294 0.061 Uiso 1 1 calc R U . . .
C16 C 0.1422(2) 0.33287(18) -0.00603(13) 0.0442(5) Uani 1 1 d . . . . .
C17 C 0.0914(2) 0.40667(18) 0.05300(13) 0.0423(5) Uani 1 1 d . . . . .
H17 H 0.001043 0.393505 0.049497 0.051 Uiso 1 1 calc R U . . .
C18 C 0.17026(19) 0.49953(17) 0.11719(12) 0.0379(4) Uani 1 1 d . . . . .
H18 H 0.132780 0.548854 0.156793 0.045 Uiso 1 1 calc R U . . .
C19 C 0.0554(3) 0.2308(2) -0.07399(15) 0.0603(6) Uani 1 1 d . . . . .
H19A H 0.038909 0.161362 -0.047507 0.090 Uiso 1 1 calc R U . . .
H19B H 0.099070 0.202055 -0.118365 0.090 Uiso 1 1 calc R U . . .
H19C H -0.028384 0.262594 -0.100318 0.090 Uiso 1 1 calc R U . . .
C20 C 0.33512(18) 0.80626(16) 0.10512(11) 0.0337(4) Uani 1 1 d . . . . .
C21 C 0.3888(2) 0.74929(18) 0.03922(12) 0.0419(4) Uani 1 1 d . . . . .
H21 H 0.425259 0.671663 0.042250 0.050 Uiso 1 1 calc R U . . .
C22 C 0.3888(2) 0.8049(2) -0.02927(12) 0.0457(5) Uani 1 1 d . . . . .
H22 H 0.424168 0.764136 -0.073102 0.055 Uiso 1 1 calc R U . . .
C23 C 0.3377(2) 0.92059(19) -0.03554(12) 0.0435(5) Uani 1 1 d . . . . .
C24 C 0.2860(2) 0.97710(18) 0.02845(12) 0.0402(4) Uani 1 1 d . . . . .
H24 H 0.252158 1.055779 0.025070 0.048 Uiso 1 1 calc R U . . .
C25 C 0.28132(18) 0.92264(17) 0.09907(11) 0.0347(4) Uani 1 1 d . . . . .
C26 C 0.21616(18) 0.97880(15) 0.16231(11) 0.0327(4) Uani 1 1 d . . . . .
C27 C 0.14015(19) 1.08157(17) 0.15098(12) 0.0375(4) Uani 1 1 d . . . . .
H27 H 0.142129 1.122601 0.105346 0.045 Uiso 1 1 calc R U . . .
C28 C 0.06363(19) 1.12420(17) 0.20347(13) 0.0402(4) Uani 1 1 d . . . . .
C29 C 0.05860(19) 1.06082(17) 0.26891(13) 0.0395(4) Uani 1 1 d . . . . .
H29 H 0.001452 1.085156 0.303234 0.047 Uiso 1 1 calc R U . . .
C30 C 0.13487(19) 0.96411(17) 0.28430(12) 0.0360(4) Uani 1 1 d . . . . .
H30 H 0.131248 0.924074 0.330115 0.043 Uiso 1 1 calc R U . . .
C31 C 0.21842(17) 0.92297(15) 0.23360(11) 0.0314(4) Uani 1 1 d . . . . .
C32 C 0.3384(3) 0.9802(2) -0.11061(13) 0.0558(6) Uani 1 1 d . . . . .
H32A H 0.264312 0.942742 -0.160365 0.084 Uiso 1 1 calc R U . . .
H32B H 0.421034 0.967056 -0.125223 0.084 Uiso 1 1 calc R U . . .
H32C H 0.330198 1.069567 -0.095157 0.084 Uiso 1 1 calc R U . . .
C33 C -0.0144(2) 1.2359(2) 0.19156(16) 0.0558(6) Uani 1 1 d . . . . .
H33A H 0.045982 1.311299 0.208227 0.084 Uiso 1 1 calc R U . . .
H33B H -0.074164 1.242772 0.227755 0.084 Uiso 1 1 calc R U . . .
H33C H -0.065450 1.226145 0.130962 0.084 Uiso 1 1 calc R U . . .
C34 C 0.32375(17) 0.78337(15) 0.40399(11) 0.0302(4) Uani 1 1 d . . . . .
C35 C 0.33673(18) 0.90942(16) 0.44616(11) 0.0339(4) Uani 1 1 d . . . . .
H35 H 0.334090 0.972584 0.413491 0.041 Uiso 1 1 calc R U . . .
C36 C 0.3530(2) 0.94257(17) 0.53268(12) 0.0394(4) Uani 1 1 d . . . . .
H36 H 0.362748 1.028139 0.559199 0.047 Uiso 1 1 calc R U . . .
C37 C 0.3555(2) 0.85200(18) 0.58312(12) 0.0426(5) Uani 1 1 d . . . . .
C38 C 0.3467(2) 0.72887(17) 0.54365(12) 0.0398(4) Uani 1 1 d . . . . .
H38 H 0.349774 0.667066 0.577431 0.048 Uiso 1 1 calc R U . . .
C39 C 0.33344(18) 0.69115(15) 0.45508(11) 0.0327(4) Uani 1 1 d . . . . .
C40 C 0.33685(18) 0.56154(15) 0.41553(11) 0.0335(4) Uani 1 1 d . . . . .
C41 C 0.3301(2) 0.46516(17) 0.46048(13) 0.0395(4) Uani 1 1 d . . . . .
H41 H 0.322265 0.486248 0.517335 0.047 Uiso 1 1 calc R U . . .
C42 C 0.3344(2) 0.34208(17) 0.42570(13) 0.0420(5) Uani 1 1 d . . . . .
C43 C 0.3455(2) 0.31285(17) 0.34161(13) 0.0432(5) Uani 1 1 d . . . . .
H43 H 0.347332 0.228269 0.315928 0.052 Uiso 1 1 calc R U . . .
C44 C 0.3538(2) 0.40345(17) 0.29528(12) 0.0394(4) Uani 1 1 d . . . . .
H44 H 0.361385 0.380377 0.238472 0.047 Uiso 1 1 calc R U . . .
C45 C 0.35112(18) 0.53052(15) 0.33108(11) 0.0333(4) Uani 1 1 d . . . . .
C46 C 0.3727(3) 0.8899(2) 0.67858(14) 0.0628(7) Uani 1 1 d . . . . .
H46A H 0.459025 0.935457 0.706890 0.094 Uiso 1 1 calc R U . . .
H46B H 0.366511 0.815542 0.702676 0.094 Uiso 1 1 calc R U . . .
H46C H 0.303643 0.943386 0.688174 0.094 Uiso 1 1 calc R U . . .
C47 C 0.3281(2) 0.24273(19) 0.47637(15) 0.0521(5) Uani 1 1 d . . . . .
H47A H 0.405205 0.194823 0.479607 0.078 Uiso 1 1 calc R U . . .
H47B H 0.247967 0.187210 0.447852 0.078 Uiso 1 1 calc R U . . .
H47C H 0.326885 0.281345 0.534703 0.078 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.538(2) . ?
C1 C6 1.541(3) . ?
C1 C13 1.542(2) . ?
C1 C5 1.546(2) . ?
C2 C3 1.368(2) . ?
C2 C20 1.440(2) . ?
C3 C31 1.446(2) . ?
C3 C4 1.477(2) . ?
C4 C5 1.373(2) . ?
C4 C34 1.438(2) . ?
C5 C45 1.442(2) . ?
C6 C11 1.387(3) . ?
C6 C7 1.399(3) . ?
C7 C8 1.381(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.376(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.381(3) . ?
C9 C12 1.507(3) . ?
C10 C11 1.386(3) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C18 1.387(3) . ?
C13 C14 1.388(3) . ?
C14 C15 1.394(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.380(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.385(3) . ?
C16 C19 1.506(3) . ?
C17 C18 1.387(3) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.416(3) . ?
C20 C25 1.423(2) . ?
C21 C22 1.379(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.406(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.377(3) . ?
C23 C32 1.504(3) . ?
C24 C25 1.415(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.459(3) . ?
C26 C27 1.416(2) . ?
C26 C31 1.417(2) . ?
C27 C28 1.374(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.399(3) . ?
C28 C33 1.511(3) . ?
C29 C30 1.372(3) . ?
C29 H29 0.9500 . ?
C30 C31 1.408(3) . ?
C30 H30 0.9500 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C35 1.414(2) . ?
C34 C39 1.421(2) . ?
C35 C36 1.365(3) . ?
C35 H35 0.9500 . ?
C36 C37 1.405(3) . ?
C36 H36 0.9500 . ?
C37 C38 1.377(3) . ?
C37 C46 1.509(3) . ?
C38 C39 1.408(3) . ?
C38 H38 0.9500 . ?
C39 C40 1.458(2) . ?
C40 C41 1.410(2) . ?
C40 C45 1.421(3) . ?
C41 C42 1.374(3) . ?
C41 H41 0.9500 . ?
C42 C43 1.402(3) . ?
C42 C47 1.502(3) . ?
C43 C44 1.376(3) . ?
C43 H43 0.9500 . ?
C44 C45 1.415(2) . ?
C44 H44 0.9500 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 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
C2 C1 C6 111.77(15) . . ?
C2 C1 C13 109.46(14) . . ?
C6 C1 C13 114.43(14) . . ?
C2 C1 C5 100.44(13) . . ?
C6 C1 C5 107.34(14) . . ?
C13 C1 C5 112.53(14) . . ?
C3 C2 C20 120.93(15) . . ?
C3 C2 C1 110.59(15) . . ?
C20 C2 C1 128.48(15) . . ?
C2 C3 C31 120.80(15) . . ?
C2 C3 C4 108.79(14) . . ?
C31 C3 C4 129.79(15) . . ?
C5 C4 C34 120.64(15) . . ?
C5 C4 C3 108.45(15) . . ?
C34 C4 C3 130.65(15) . . ?
C4 C5 C45 120.71(16) . . ?
C4 C5 C1 109.78(14) . . ?
C45 C5 C1 129.50(15) . . ?
C11 C6 C7 116.29(18) . . ?
C11 C6 C1 121.49(16) . . ?
C7 C6 C1 122.15(17) . . ?
C8 C7 C6 121.4(2) . . ?
C8 C7 H7 119.3 . . ?
C6 C7 H7 119.3 . . ?
C9 C8 C7 121.9(2) . . ?
C9 C8 H8 119.1 . . ?
C7 C8 H8 119.1 . . ?
C8 C9 C10 117.1(2) . . ?
C8 C9 C12 121.1(2) . . ?
C10 C9 C12 121.8(2) . . ?
C9 C10 C11 121.5(2) . . ?
C9 C10 H10 119.2 . . ?
C11 C10 H10 119.2 . . ?
C10 C11 C6 121.65(19) . . ?
C10 C11 H11 119.2 . . ?
C6 C11 H11 119.2 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C18 C13 C14 117.46(17) . . ?
C18 C13 C1 117.99(16) . . ?
C14 C13 C1 124.53(17) . . ?
C13 C14 C15 120.8(2) . . ?
C13 C14 H14 119.6 . . ?
C15 C14 H14 119.6 . . ?
C16 C15 C14 121.56(19) . . ?
C16 C15 H15 119.2 . . ?
C14 C15 H15 119.2 . . ?
C15 C16 C17 117.65(18) . . ?
C15 C16 C19 122.2(2) . . ?
C17 C16 C19 120.1(2) . . ?
C16 C17 C18 121.0(2) . . ?
C16 C17 H17 119.5 . . ?
C18 C17 H17 119.5 . . ?
C13 C18 C17 121.48(18) . . ?
C13 C18 H18 119.3 . . ?
C17 C18 H18 119.3 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 C25 118.37(16) . . ?
C21 C20 C2 122.77(16) . . ?
C25 C20 C2 118.83(16) . . ?
C22 C21 C20 120.96(18) . . ?
C22 C21 H21 119.5 . . ?
C20 C21 H21 119.5 . . ?
C21 C22 C23 121.34(18) . . ?
C21 C22 H22 119.3 . . ?
C23 C22 H22 119.3 . . ?
C24 C23 C22 118.15(18) . . ?
C24 C23 C32 121.06(19) . . ?
C22 C23 C32 120.78(19) . . ?
C23 C24 C25 122.60(18) . . ?
C23 C24 H24 118.7 . . ?
C25 C24 H24 118.7 . . ?
C24 C25 C20 118.57(17) . . ?
C24 C25 C26 121.77(16) . . ?
C20 C25 C26 119.56(16) . . ?
C27 C26 C31 118.19(16) . . ?
C27 C26 C25 122.03(16) . . ?
C31 C26 C25 119.54(15) . . ?
C28 C27 C26 122.50(17) . . ?
C28 C27 H27 118.7 . . ?
C26 C27 H27 118.7 . . ?
C27 C28 C29 118.21(16) . . ?
C27 C28 C33 121.67(18) . . ?
C29 C28 C33 120.12(19) . . ?
C30 C29 C28 121.05(18) . . ?
C30 C29 H29 119.5 . . ?
C28 C29 H29 119.5 . . ?
C29 C30 C31 121.34(17) . . ?
C29 C30 H30 119.3 . . ?
C31 C30 H30 119.3 . . ?
C30 C31 C26 118.35(16) . . ?
C30 C31 C3 122.51(16) . . ?
C26 C31 C3 118.64(16) . . ?
C23 C32 H32A 109.5 . . ?
C23 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C23 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C28 C33 H33A 109.5 . . ?
C28 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C28 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C35 C34 C39 117.91(15) . . ?
C35 C34 C4 123.07(15) . . ?
C39 C34 C4 118.55(15) . . ?
C36 C35 C34 121.60(16) . . ?
C36 C35 H35 119.2 . . ?
C34 C35 H35 119.2 . . ?
C35 C36 C37 120.99(17) . . ?
C35 C36 H36 119.5 . . ?
C37 C36 H36 119.5 . . ?
C38 C37 C36 118.21(17) . . ?
C38 C37 C46 121.30(18) . . ?
C36 C37 C46 120.45(18) . . ?
C37 C38 C39 122.42(17) . . ?
C37 C38 H38 118.8 . . ?
C39 C38 H38 118.8 . . ?
C38 C39 C34 118.72(15) . . ?
C38 C39 C40 121.96(16) . . ?
C34 C39 C40 119.23(15) . . ?
C41 C40 C45 118.66(16) . . ?
C41 C40 C39 121.25(17) . . ?
C45 C40 C39 120.06(15) . . ?
C42 C41 C40 122.93(18) . . ?
C42 C41 H41 118.5 . . ?
C40 C41 H41 118.5 . . ?
C41 C42 C43 117.66(17) . . ?
C41 C42 C47 121.01(19) . . ?
C43 C42 C47 121.33(18) . . ?
C44 C43 C42 121.73(17) . . ?
C44 C43 H43 119.1 . . ?
C42 C43 H43 119.1 . . ?
C43 C44 C45 120.93(18) . . ?
C43 C44 H44 119.5 . . ?
C45 C44 H44 119.5 . . ?
C44 C45 C40 118.06(16) . . ?
C44 C45 C5 123.59(16) . . ?
C40 C45 C5 118.09(15) . . ?
C37 C46 H46A 109.5 . . ?
C37 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C37 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C42 C47 H47A 109.5 . . ?
C42 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C42 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 -110.94(17) . . . . ?
C13 C1 C2 C3 121.22(16) . . . . ?
C5 C1 C2 C3 2.64(19) . . . . ?
C6 C1 C2 C20 69.7(2) . . . . ?
C13 C1 C2 C20 -58.2(2) . . . . ?
C5 C1 C2 C20 -176.77(17) . . . . ?
C20 C2 C3 C31 13.3(3) . . . . ?
C1 C2 C3 C31 -166.17(15) . . . . ?
C20 C2 C3 C4 -174.91(15) . . . . ?
C1 C2 C3 C4 5.6(2) . . . . ?
C2 C3 C4 C5 -12.8(2) . . . . ?
C31 C3 C4 C5 157.99(18) . . . . ?
C2 C3 C4 C34 161.24(18) . . . . ?
C31 C3 C4 C34 -27.9(3) . . . . ?
C34 C4 C5 C45 18.9(3) . . . . ?
C3 C4 C5 C45 -166.30(15) . . . . ?
C34 C4 C5 C1 -160.20(16) . . . . ?
C3 C4 C5 C1 14.58(19) . . . . ?
C2 C1 C5 C4 -10.67(18) . . . . ?
C6 C1 C5 C4 106.24(16) . . . . ?
C13 C1 C5 C4 -126.98(16) . . . . ?
C2 C1 C5 C45 170.31(17) . . . . ?
C6 C1 C5 C45 -72.8(2) . . . . ?
C13 C1 C5 C45 54.0(2) . . . . ?
C2 C1 C6 C11 11.4(2) . . . . ?
C13 C1 C6 C11 136.54(18) . . . . ?
C5 C1 C6 C11 -97.8(2) . . . . ?
C2 C1 C6 C7 -171.59(18) . . . . ?
C13 C1 C6 C7 -46.5(2) . . . . ?
C5 C1 C6 C7 79.2(2) . . . . ?
C11 C6 C7 C8 -2.4(3) . . . . ?
C1 C6 C7 C8 -179.6(2) . . . . ?
C6 C7 C8 C9 0.3(4) . . . . ?
C7 C8 C9 C10 2.4(4) . . . . ?
C7 C8 C9 C12 -175.9(3) . . . . ?
C8 C9 C10 C11 -2.9(4) . . . . ?
C12 C9 C10 C11 175.3(3) . . . . ?
C9 C10 C11 C6 0.8(4) . . . . ?
C7 C6 C11 C10 1.9(3) . . . . ?
C1 C6 C11 C10 179.08(19) . . . . ?
C2 C1 C13 C18 -68.6(2) . . . . ?
C6 C1 C13 C18 165.05(15) . . . . ?
C5 C1 C13 C18 42.2(2) . . . . ?
C2 C1 C13 C14 109.5(2) . . . . ?
C6 C1 C13 C14 -16.8(3) . . . . ?
C5 C1 C13 C14 -139.70(18) . . . . ?
C18 C13 C14 C15 -1.6(3) . . . . ?
C1 C13 C14 C15 -179.77(18) . . . . ?
C13 C14 C15 C16 0.2(3) . . . . ?
C14 C15 C16 C17 1.2(3) . . . . ?
C14 C15 C16 C19 -178.8(2) . . . . ?
C15 C16 C17 C18 -1.3(3) . . . . ?
C19 C16 C17 C18 178.69(18) . . . . ?
C14 C13 C18 C17 1.6(3) . . . . ?
C1 C13 C18 C17 179.83(16) . . . . ?
C16 C17 C18 C13 -0.1(3) . . . . ?
C3 C2 C20 C21 175.03(18) . . . . ?
C1 C2 C20 C21 -5.6(3) . . . . ?
C3 C2 C20 C25 -2.7(3) . . . . ?
C1 C2 C20 C25 176.61(17) . . . . ?
C25 C20 C21 C22 -0.1(3) . . . . ?
C2 C20 C21 C22 -177.89(18) . . . . ?
C20 C21 C22 C23 1.0(3) . . . . ?
C21 C22 C23 C24 -0.6(3) . . . . ?
C21 C22 C23 C32 180.0(2) . . . . ?
C22 C23 C24 C25 -0.7(3) . . . . ?
C32 C23 C24 C25 178.71(19) . . . . ?
C23 C24 C25 C20 1.6(3) . . . . ?
C23 C24 C25 C26 -174.68(19) . . . . ?
C21 C20 C25 C24 -1.1(3) . . . . ?
C2 C20 C25 C24 176.75(17) . . . . ?
C21 C20 C25 C26 175.22(17) . . . . ?
C2 C20 C25 C26 -6.9(3) . . . . ?
C24 C25 C26 C27 8.1(3) . . . . ?
C20 C25 C26 C27 -168.12(17) . . . . ?
C24 C25 C26 C31 -177.70(17) . . . . ?
C20 C25 C26 C31 6.1(3) . . . . ?
C31 C26 C27 C28 -3.6(3) . . . . ?
C25 C26 C27 C28 170.66(18) . . . . ?
C26 C27 C28 C29 -1.8(3) . . . . ?
C26 C27 C28 C33 178.57(19) . . . . ?
C27 C28 C29 C30 4.5(3) . . . . ?
C33 C28 C29 C30 -175.9(2) . . . . ?
C28 C29 C30 C31 -1.6(3) . . . . ?
C29 C30 C31 C26 -3.9(3) . . . . ?
C29 C30 C31 C3 -175.69(17) . . . . ?
C27 C26 C31 C30 6.3(2) . . . . ?
C25 C26 C31 C30 -168.09(16) . . . . ?
C27 C26 C31 C3 178.47(16) . . . . ?
C25 C26 C31 C3 4.0(2) . . . . ?
C2 C3 C31 C30 157.91(17) . . . . ?
C4 C3 C31 C30 -12.0(3) . . . . ?
C2 C3 C31 C26 -13.9(3) . . . . ?
C4 C3 C31 C26 176.24(17) . . . . ?
C5 C4 C34 C35 157.67(18) . . . . ?
C3 C4 C34 C35 -15.8(3) . . . . ?
C5 C4 C34 C39 -14.2(3) . . . . ?
C3 C4 C34 C39 172.30(17) . . . . ?
C39 C34 C35 C36 -2.5(3) . . . . ?
C4 C34 C35 C36 -174.47(18) . . . . ?
C34 C35 C36 C37 -1.0(3) . . . . ?
C35 C36 C37 C38 2.7(3) . . . . ?
C35 C36 C37 C46 -179.6(2) . . . . ?
C36 C37 C38 C39 -1.0(3) . . . . ?
C46 C37 C38 C39 -178.6(2) . . . . ?
C37 C38 C39 C34 -2.4(3) . . . . ?
C37 C38 C39 C40 174.05(19) . . . . ?
C35 C34 C39 C38 4.1(3) . . . . ?
C4 C34 C39 C38 176.44(17) . . . . ?
C35 C34 C39 C40 -172.46(17) . . . . ?
C4 C34 C39 C40 -0.1(3) . . . . ?
C38 C39 C40 C41 11.4(3) . . . . ?
C34 C39 C40 C41 -172.12(17) . . . . ?
C38 C39 C40 C45 -166.67(18) . . . . ?
C34 C39 C40 C45 9.8(3) . . . . ?
C45 C40 C41 C42 -1.2(3) . . . . ?
C39 C40 C41 C42 -179.30(19) . . . . ?
C40 C41 C42 C43 -0.3(3) . . . . ?
C40 C41 C42 C47 179.48(19) . . . . ?
C41 C42 C43 C44 0.9(3) . . . . ?
C47 C42 C43 C44 -178.81(19) . . . . ?
C42 C43 C44 C45 -0.1(3) . . . . ?
C43 C44 C45 C40 -1.3(3) . . . . ?
C43 C44 C45 C5 -175.38(18) . . . . ?
C41 C40 C45 C44 1.9(3) . . . . ?
C39 C40 C45 C44 -179.93(17) . . . . ?
C41 C40 C45 C5 176.32(17) . . . . ?
C39 C40 C45 C5 -5.5(3) . . . . ?
C4 C5 C45 C44 165.28(18) . . . . ?
C1 C5 C45 C44 -15.8(3) . . . . ?
C4 C5 C45 C40 -8.8(3) . . . . ?
C1 C5 C45 C40 170.15(17) . . . . ?

_refine_diff_density_max         0.278
_refine_diff_density_min         -0.196
_refine_diff_density_rms         0.046


####################################################################### 
# 
# 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_1d
_database_code_depnum_ccdc_archive 'CCDC 2214601'
loop_
_audit_author_name
_audit_author_address
'Nathalie Saffon'
;Institut de Chimie de Toulouse 
France
;
_audit_update_record             
;
2024-05-13 deposited with the CCDC.	2024-05-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C47 H42'
_chemical_formula_sum            'C47 H42'
_chemical_formula_weight         606.80

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'

_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                   11.2444(6)
_cell_length_b                   11.5920(6)
_cell_length_c                   15.4587(8)
_cell_angle_alpha                88.4787(18)
_cell_angle_beta                 85.8921(18)
_cell_angle_gamma                62.0337(16)
_cell_volume                     1775.04(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    9963
_cell_measurement_theta_min      2.64
_cell_measurement_theta_max      27.52

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.135
_exptl_crystal_F_000             648
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.064
_shelx_estimated_absorpt_T_min   0.981
_shelx_estimated_absorpt_T_max   0.987
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7179
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   'SADABS (Bruker-AXS)'
_exptl_absorpt_special_details   
;
SADABS-2016/2 Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10.
;
_diffrn_ambient_temperature      193(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker D8-Venture Photon III-C14 detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 7.3910
_diffrn_reflns_number            58918
_diffrn_reflns_av_unetI/netI     0.0308
_diffrn_reflns_av_R_equivalents  0.0479
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.237
_diffrn_reflns_theta_max         28.305
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             8807
_reflns_number_gt                6303
_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       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT (Sheldrick 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0755P)²+0.5392P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_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         8807
_refine_ls_number_parameters     439
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0836
_refine_ls_R_factor_gt           0.0571
_refine_ls_wR_factor_ref         0.1624
_refine_ls_wR_factor_gt          0.1437
_refine_ls_goodness_of_fit_ref   1.038
_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
C1 C 0.49240(15) 0.28509(15) 0.72642(9) 0.0335(3) Uani 1 1 d . . . . .
C2 C 0.43131(16) 0.43244(15) 0.70860(10) 0.0361(3) Uani 1 1 d . . . . .
C3 C 0.49228(15) 0.48458(14) 0.75464(9) 0.0331(3) Uani 1 1 d . . . . .
C4 C 0.59831(14) 0.37964(14) 0.80388(9) 0.0308(3) Uani 1 1 d . . . . .
C5 C 0.59951(15) 0.26421(14) 0.79020(9) 0.0313(3) Uani 1 1 d . . . . .
C6 C 0.57236(16) 0.20033(16) 0.64628(10) 0.0381(3) Uani 1 1 d . . . . .
C7 C 0.6481(2) 0.2424(2) 0.59132(12) 0.0545(5) Uani 1 1 d . . . . .
H7 H 0.640616 0.326522 0.599547 0.065 Uiso 1 1 calc R U . . .
C8 C 0.7342(2) 0.1621(3) 0.52476(13) 0.0674(6) Uani 1 1 d . . . . .
H8 H 0.785560 0.191273 0.487651 0.081 Uiso 1 1 calc R U . . .
C9 C 0.7451(2) 0.0403(2) 0.51247(13) 0.0614(5) Uani 1 1 d . . . . .
H9 H 0.804979 -0.014434 0.467124 0.074 Uiso 1 1 calc R U . . .
C10 C 0.67037(18) -0.00366(19) 0.56512(12) 0.0499(4) Uani 1 1 d . . . . .
C11 C 0.58455(16) 0.07772(17) 0.63250(11) 0.0411(4) Uani 1 1 d . . . . .
H11 H 0.533569 0.048066 0.669575 0.049 Uiso 1 1 calc R U . . .
C12 C 0.6801(2) -0.1348(2) 0.55118(16) 0.0675(6) Uani 1 1 d . . . . .
H12A H 0.692094 -0.180640 0.606624 0.101 Uiso 1 1 calc R U . . .
H12B H 0.757341 -0.185648 0.510434 0.101 Uiso 1 1 calc R U . . .
H12C H 0.597090 -0.124156 0.527339 0.101 Uiso 1 1 calc R U . . .
C13 C 0.37560(15) 0.26301(14) 0.76635(10) 0.0332(3) Uani 1 1 d . . . . .
C14 C 0.34564(17) 0.27284(16) 0.85574(11) 0.0409(4) Uani 1 1 d . . . . .
H14 H 0.399981 0.290151 0.892245 0.049 Uiso 1 1 calc R U . . .
C15 C 0.23727(18) 0.25762(16) 0.89214(11) 0.0447(4) Uani 1 1 d . . . . .
H15 H 0.219397 0.262475 0.953304 0.054 Uiso 1 1 calc R U . . .
C16 C 0.15584(17) 0.23558(15) 0.84005(12) 0.0438(4) Uani 1 1 d . . . . .
H16 H 0.082765 0.224061 0.865591 0.053 Uiso 1 1 calc R U . . .
C17 C 0.17914(16) 0.22999(15) 0.75089(12) 0.0405(4) Uani 1 1 d . . . . .
C18 C 0.28989(15) 0.24370(14) 0.71438(11) 0.0359(3) Uani 1 1 d . . . . .
H18 H 0.306739 0.239737 0.653143 0.043 Uiso 1 1 calc R U . . .
C19 C 0.08942(19) 0.2077(2) 0.69366(14) 0.0566(5) Uani 1 1 d . . . . .
H19A H 0.117143 0.114022 0.690823 0.085 Uiso 1 1 calc R U . . .
H19B H 0.096845 0.239661 0.635252 0.085 Uiso 1 1 calc R U . . .
H19C H -0.004310 0.254694 0.717547 0.085 Uiso 1 1 calc R U . . .
C20 C 0.31128(17) 0.50459(17) 0.65737(11) 0.0437(4) Uani 1 1 d . . . . .
C21 C 0.19757(19) 0.6116(2) 0.69402(15) 0.0579(5) Uani 1 1 d . . . . .
H21 H 0.197510 0.637703 0.751766 0.070 Uiso 1 1 calc R U . A 1
C22 C 0.0847(2) 0.6805(3) 0.64750(18) 0.0744(7) Uani 0.755(6) 1 d . . P B 1
H22 H 0.008319 0.753968 0.673098 0.089 Uiso 0.755(6) 1 calc R U P B 1
C24 C 0.1932(2) 0.5377(2) 0.52583(14) 0.0638(6) Uani 0.755(6) 1 d . . P B 1
C26 C 0.1894(4) 0.5043(3) 0.4353(2) 0.0734(11) Uani 0.755(6) 1 d . . P B 1
H26A H 0.108323 0.494699 0.429154 0.110 Uiso 0.755(6) 1 calc R U P B 1
H26B H 0.269762 0.421989 0.419286 0.110 Uiso 0.755(6) 1 calc R U P B 1
H26C H 0.187489 0.573977 0.397203 0.110 Uiso 0.755(6) 1 calc R U P B 1
C22' C 0.0847(2) 0.6805(3) 0.64750(18) 0.0744(7) Uani 0.245(6) 1 d . . P B 2
C24' C 0.1932(2) 0.5377(2) 0.52583(14) 0.0638(6) Uani 0.245(6) 1 d . . P B 2
H24' H 0.191927 0.512382 0.468093 0.077 Uiso 0.245(6) 1 calc R U P B 2
C26' C -0.0156(9) 0.7991(11) 0.6627(7) 0.089(4) Uani 0.245(6) 1 d . . P B 2
H26D H -0.060007 0.835286 0.608977 0.133 Uiso 0.245(6) 1 calc R U P B 2
H26E H 0.019772 0.855096 0.684056 0.133 Uiso 0.245(6) 1 calc R U P B 2
H26F H -0.080995 0.794982 0.706483 0.133 Uiso 0.245(6) 1 calc R U P B 2
C23 C 0.0829(2) 0.6426(3) 0.56419(18) 0.0751(7) Uani 1 1 d . . . . .
H23 H 0.004686 0.689483 0.532887 0.090 Uiso 1 1 calc R U . B 1
C25 C 0.3077(2) 0.4684(2) 0.57286(12) 0.0525(5) Uani 1 1 d . . . . .
H25 H 0.384032 0.395585 0.546646 0.063 Uiso 1 1 calc R U . B 1
C27 C 0.46134(15) 0.62382(14) 0.75887(10) 0.0340(3) Uani 1 1 d . . . . .
C28 C 0.44170(17) 0.69916(16) 0.68369(11) 0.0415(4) Uani 1 1 d . . . . .
H28 H 0.446408 0.662029 0.628693 0.050 Uiso 1 1 calc R U . . .
C29 C 0.41535(18) 0.82831(17) 0.69003(12) 0.0478(4) Uani 1 1 d . . . . .
H29 H 0.401959 0.879192 0.638975 0.057 Uiso 1 1 calc R U . . .
C30 C 0.40828(17) 0.88408(16) 0.76940(12) 0.0446(4) Uani 1 1 d . . . . .
H30 H 0.390601 0.972519 0.772241 0.054 Uiso 1 1 calc R U . . .
C31 C 0.42675(15) 0.81214(15) 0.84492(11) 0.0382(3) Uani 1 1 d . . . . .
C32 C 0.45292(15) 0.68267(14) 0.83815(10) 0.0346(3) Uani 1 1 d . . . . .
H32 H 0.465506 0.632550 0.889512 0.041 Uiso 1 1 calc R U . . .
C33 C 0.4183(2) 0.87237(17) 0.93158(13) 0.0512(4) Uani 1 1 d . . . . .
H33A H 0.333730 0.888326 0.963934 0.077 Uiso 1 1 calc R U . . .
H33B H 0.420857 0.955254 0.922943 0.077 Uiso 1 1 calc R U . . .
H33C H 0.494804 0.812778 0.964356 0.077 Uiso 1 1 calc R U . . .
C34 C 0.68769(14) 0.40585(14) 0.85711(9) 0.0323(3) Uani 1 1 d . . . . .
C35 C 0.69294(17) 0.37968(17) 0.94569(11) 0.0435(4) Uani 1 1 d . . . . .
H35 H 0.643487 0.338949 0.972116 0.052 Uiso 1 1 calc R U . . .
C36 C 0.7702(2) 0.4130(2) 0.99509(13) 0.0582(5) Uani 1 1 d . . . . .
H36 H 0.772967 0.395966 1.055558 0.070 Uiso 1 1 calc R U . . .
C37 C 0.8430(2) 0.4709(2) 0.95690(15) 0.0604(6) Uani 1 1 d . . . . .
H37 H 0.895467 0.493549 0.991637 0.073 Uiso 1 1 calc R U . . .
C38 C 0.84144(17) 0.49694(16) 0.86884(14) 0.0495(5) Uani 1 1 d . . . . .
C39 C 0.76191(15) 0.46451(14) 0.81978(11) 0.0376(3) Uani 1 1 d . . . . .
H39 H 0.758341 0.482898 0.759494 0.045 Uiso 1 1 calc R U . . .
C40 C 0.9211(2) 0.5591(2) 0.8253(2) 0.0736(7) Uani 1 1 d . . . . .
H40A H 0.957385 0.590647 0.869521 0.110 Uiso 1 1 calc R U . . .
H40B H 0.862139 0.632572 0.790051 0.110 Uiso 1 1 calc R U . . .
H40C H 0.995668 0.494407 0.788090 0.110 Uiso 1 1 calc R U . . .
C41 C 0.69540(15) 0.13347(14) 0.82148(9) 0.0325(3) Uani 1 1 d . . . . .
C42 C 0.65677(16) 0.03655(15) 0.83973(11) 0.0386(3) Uani 1 1 d . . . . .
H42 H 0.567556 0.053379 0.830140 0.046 Uiso 1 1 calc R U . . .
C43 C 0.74640(18) -0.08346(16) 0.87153(13) 0.0472(4) Uani 1 1 d . . . . .
H43 H 0.717829 -0.147640 0.884190 0.057 Uiso 1 1 calc R U . . .
C44 C 0.87665(18) -0.11071(17) 0.88501(15) 0.0550(5) Uani 1 1 d . . . . .
H44 H 0.936814 -0.192882 0.907925 0.066 Uiso 1 1 calc R U . . .
C45 C 0.92049(18) -0.01898(17) 0.86533(15) 0.0551(5) Uani 1 1 d . . . . .
C46 C 0.82937(16) 0.10158(16) 0.83351(12) 0.0437(4) Uani 1 1 d . . . . .
H46 H 0.859285 0.164447 0.819452 0.052 Uiso 1 1 calc R U . . .
C47 C 1.0652(2) -0.0509(2) 0.8775(2) 0.0945(10) Uani 1 1 d . . . . .
H47A H 1.107193 -0.129238 0.913164 0.142 Uiso 1 1 calc R U . . .
H47B H 1.066634 0.022596 0.906357 0.142 Uiso 1 1 calc R U . . .
H47C H 1.115235 -0.066771 0.820757 0.142 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C13 1.537(2) . ?
C1 C5 1.538(2) . ?
C1 C2 1.538(2) . ?
C1 C6 1.544(2) . ?
C2 C3 1.350(2) . ?
C2 C20 1.486(2) . ?
C3 C4 1.484(2) . ?
C3 C27 1.485(2) . ?
C4 C5 1.354(2) . ?
C4 C34 1.4825(19) . ?
C5 C41 1.482(2) . ?
C6 C11 1.383(2) . ?
C6 C7 1.396(2) . ?
C7 C8 1.388(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.376(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.382(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.400(2) . ?
C10 C12 1.492(3) . ?
C11 H11 0.9500 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.393(2) . ?
C13 C18 1.395(2) . ?
C14 C15 1.390(2) . ?
C14 H14 0.9500 . ?
C15 C16 1.374(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.382(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.405(2) . ?
C17 C19 1.501(2) . ?
C18 H18 0.9500 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C25 1.392(3) . ?
C20 C21 1.393(3) . ?
C21 C22' 1.384(3) . ?
C21 C22 1.384(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.376(4) . ?
C22 H22 0.9500 . ?
C24 C23 1.374(4) . ?
C24 C25 1.401(3) . ?
C24 C26 1.470(4) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C22' C26' 1.320(10) . ?
C22' C23 1.376(4) . ?
C24' C23 1.374(4) . ?
C24' C25 1.401(3) . ?
C24' H24' 0.9500 . ?
C26' H26D 0.9800 . ?
C26' H26E 0.9800 . ?
C26' H26F 0.9800 . ?
C23 H23 0.9500 . ?
C25 H25 0.9500 . ?
C27 C32 1.394(2) . ?
C27 C28 1.401(2) . ?
C28 C29 1.388(2) . ?
C28 H28 0.9500 . ?
C29 C30 1.382(3) . ?
C29 H29 0.9500 . ?
C30 C31 1.386(2) . ?
C30 H30 0.9500 . ?
C31 C32 1.393(2) . ?
C31 C33 1.503(2) . ?
C32 H32 0.9500 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C39 1.391(2) . ?
C34 C35 1.394(2) . ?
C35 C36 1.383(2) . ?
C35 H35 0.9500 . ?
C36 C37 1.377(3) . ?
C36 H36 0.9500 . ?
C37 C38 1.386(3) . ?
C37 H37 0.9500 . ?
C38 C39 1.394(2) . ?
C38 C40 1.505(3) . ?
C39 H39 0.9500 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C42 1.398(2) . ?
C41 C46 1.398(2) . ?
C42 C43 1.383(2) . ?
C42 H42 0.9500 . ?
C43 C44 1.376(2) . ?
C43 H43 0.9500 . ?
C44 C45 1.385(3) . ?
C44 H44 0.9500 . ?
C45 C46 1.392(2) . ?
C45 C47 1.514(3) . ?
C46 H46 0.9500 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 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
C13 C1 C5 113.87(12) . . ?
C13 C1 C2 105.93(12) . . ?
C5 C1 C2 102.09(11) . . ?
C13 C1 C6 116.21(12) . . ?
C5 C1 C6 105.10(12) . . ?
C2 C1 C6 112.88(12) . . ?
C3 C2 C20 126.80(14) . . ?
C3 C2 C1 109.67(13) . . ?
C20 C2 C1 123.06(13) . . ?
C2 C3 C4 109.18(13) . . ?
C2 C3 C27 127.50(13) . . ?
C4 C3 C27 123.32(13) . . ?
C5 C4 C34 128.20(13) . . ?
C5 C4 C3 110.07(12) . . ?
C34 C4 C3 121.71(12) . . ?
C4 C5 C41 127.78(13) . . ?
C4 C5 C1 108.96(12) . . ?
C41 C5 C1 122.93(12) . . ?
C11 C6 C7 118.58(16) . . ?
C11 C6 C1 122.49(14) . . ?
C7 C6 C1 118.48(15) . . ?
C8 C7 C6 120.4(2) . . ?
C8 C7 H7 119.8 . . ?
C6 C7 H7 119.8 . . ?
C9 C8 C7 120.0(2) . . ?
C9 C8 H8 120.0 . . ?
C7 C8 H8 120.0 . . ?
C8 C9 C10 121.00(18) . . ?
C8 C9 H9 119.5 . . ?
C10 C9 H9 119.5 . . ?
C9 C10 C11 118.53(18) . . ?
C9 C10 C12 121.25(18) . . ?
C11 C10 C12 120.22(19) . . ?
C6 C11 C10 121.46(17) . . ?
C6 C11 H11 119.3 . . ?
C10 C11 H11 119.3 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 C18 118.03(14) . . ?
C14 C13 C1 120.42(13) . . ?
C18 C13 C1 121.33(13) . . ?
C15 C14 C13 120.81(16) . . ?
C15 C14 H14 119.6 . . ?
C13 C14 H14 119.6 . . ?
C16 C15 C14 120.28(16) . . ?
C16 C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?
C15 C16 C17 120.68(16) . . ?
C15 C16 H16 119.7 . . ?
C17 C16 H16 119.7 . . ?
C16 C17 C18 118.86(15) . . ?
C16 C17 C19 120.88(16) . . ?
C18 C17 C19 120.25(16) . . ?
C13 C18 C17 121.26(15) . . ?
C13 C18 H18 119.4 . . ?
C17 C18 H18 119.4 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C25 C20 C21 118.07(17) . . ?
C25 C20 C2 122.02(17) . . ?
C21 C20 C2 119.91(16) . . ?
C22' C21 C20 120.9(2) . . ?
C22 C21 C20 120.9(2) . . ?
C22 C21 H21 119.5 . . ?
C20 C21 H21 119.5 . . ?
C23 C22 C21 120.0(2) . . ?
C23 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
C23 C24 C25 119.2(2) . . ?
C23 C24 C26 118.9(2) . . ?
C25 C24 C26 121.9(2) . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C26' C22' C23 109.7(5) . . ?
C26' C22' C21 128.4(6) . . ?
C23 C22' C21 120.0(2) . . ?
C23 C24' C25 119.2(2) . . ?
C23 C24' H24' 120.4 . . ?
C25 C24' H24' 120.4 . . ?
C22' C26' H26D 109.5 . . ?
C22' C26' H26E 109.5 . . ?
H26D C26' H26E 109.5 . . ?
C22' C26' H26F 109.5 . . ?
H26D C26' H26F 109.5 . . ?
H26E C26' H26F 109.5 . . ?
C24 C23 C22 120.68(19) . . ?
C24' C23 C22' 120.68(19) . . ?
C24 C23 H23 119.7 . . ?
C22 C23 H23 119.7 . . ?
C20 C25 C24' 121.1(2) . . ?
C20 C25 C24 121.1(2) . . ?
C20 C25 H25 119.5 . . ?
C24 C25 H25 119.5 . . ?
C32 C27 C28 118.13(14) . . ?
C32 C27 C3 120.60(13) . . ?
C28 C27 C3 121.27(14) . . ?
C29 C28 C27 119.64(16) . . ?
C29 C28 H28 120.2 . . ?
C27 C28 H28 120.2 . . ?
C30 C29 C28 121.07(15) . . ?
C30 C29 H29 119.5 . . ?
C28 C29 H29 119.5 . . ?
C29 C30 C31 120.60(15) . . ?
C29 C30 H30 119.7 . . ?
C31 C30 H30 119.7 . . ?
C30 C31 C32 118.05(16) . . ?
C30 C31 C33 120.92(15) . . ?
C32 C31 C33 121.02(15) . . ?
C31 C32 C27 122.51(14) . . ?
C31 C32 H32 118.7 . . ?
C27 C32 H32 118.7 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C39 C34 C35 118.94(14) . . ?
C39 C34 C4 119.91(13) . . ?
C35 C34 C4 121.04(14) . . ?
C36 C35 C34 119.97(18) . . ?
C36 C35 H35 120.0 . . ?
C34 C35 H35 120.0 . . ?
C37 C36 C35 120.20(19) . . ?
C37 C36 H36 119.9 . . ?
C35 C36 H36 119.9 . . ?
C36 C37 C38 121.38(17) . . ?
C36 C37 H37 119.3 . . ?
C38 C37 H37 119.3 . . ?
C37 C38 C39 118.00(17) . . ?
C37 C38 C40 122.45(19) . . ?
C39 C38 C40 119.5(2) . . ?
C34 C39 C38 121.50(16) . . ?
C34 C39 H39 119.3 . . ?
C38 C39 H39 119.3 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C42 C41 C46 117.05(14) . . ?
C42 C41 C5 121.82(13) . . ?
C46 C41 C5 121.13(13) . . ?
C43 C42 C41 121.02(15) . . ?
C43 C42 H42 119.5 . . ?
C41 C42 H42 119.5 . . ?
C44 C43 C42 120.57(16) . . ?
C44 C43 H43 119.7 . . ?
C42 C43 H43 119.7 . . ?
C43 C44 C45 120.36(16) . . ?
C43 C44 H44 119.8 . . ?
C45 C44 H44 119.8 . . ?
C44 C45 C46 118.58(16) . . ?
C44 C45 C47 120.23(17) . . ?
C46 C45 C47 121.19(17) . . ?
C45 C46 C41 122.36(15) . . ?
C45 C46 H46 118.8 . . ?
C41 C46 H46 118.8 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C13 C1 C2 C3 118.97(14) . . . . ?
C5 C1 C2 C3 -0.47(16) . . . . ?
C6 C1 C2 C3 -112.78(15) . . . . ?
C13 C1 C2 C20 -53.60(19) . . . . ?
C5 C1 C2 C20 -173.04(15) . . . . ?
C6 C1 C2 C20 74.65(19) . . . . ?
C20 C2 C3 C4 173.60(15) . . . . ?
C1 C2 C3 C4 1.38(17) . . . . ?
C20 C2 C3 C27 -5.6(3) . . . . ?
C1 C2 C3 C27 -177.80(14) . . . . ?
C2 C3 C4 C5 -1.89(18) . . . . ?
C27 C3 C4 C5 177.33(13) . . . . ?
C2 C3 C4 C34 176.77(14) . . . . ?
C27 C3 C4 C34 -4.0(2) . . . . ?
C34 C4 C5 C41 -3.5(3) . . . . ?
C3 C4 C5 C41 175.10(14) . . . . ?
C34 C4 C5 C1 -177.01(14) . . . . ?
C3 C4 C5 C1 1.53(16) . . . . ?
C13 C1 C5 C4 -114.38(14) . . . . ?
C2 C1 C5 C4 -0.69(15) . . . . ?
C6 C1 C5 C4 117.32(13) . . . . ?
C13 C1 C5 C41 71.68(18) . . . . ?
C2 C1 C5 C41 -174.63(13) . . . . ?
C6 C1 C5 C41 -56.62(17) . . . . ?
C13 C1 C6 C11 -28.0(2) . . . . ?
C5 C1 C6 C11 98.83(16) . . . . ?
C2 C1 C6 C11 -150.73(14) . . . . ?
C13 C1 C6 C7 159.72(15) . . . . ?
C5 C1 C6 C7 -73.40(18) . . . . ?
C2 C1 C6 C7 37.0(2) . . . . ?
C11 C6 C7 C8 -0.4(3) . . . . ?
C1 C6 C7 C8 172.15(18) . . . . ?
C6 C7 C8 C9 0.1(3) . . . . ?
C7 C8 C9 C10 0.6(3) . . . . ?
C8 C9 C10 C11 -1.1(3) . . . . ?
C8 C9 C10 C12 178.9(2) . . . . ?
C7 C6 C11 C10 -0.1(2) . . . . ?
C1 C6 C11 C10 -172.31(14) . . . . ?
C9 C10 C11 C6 0.8(3) . . . . ?
C12 C10 C11 C6 -179.22(17) . . . . ?
C5 C1 C13 C14 22.58(19) . . . . ?
C2 C1 C13 C14 -88.80(16) . . . . ?
C6 C1 C13 C14 144.96(14) . . . . ?
C5 C1 C13 C18 -162.89(13) . . . . ?
C2 C1 C13 C18 85.73(16) . . . . ?
C6 C1 C13 C18 -40.51(19) . . . . ?
C18 C13 C14 C15 3.0(2) . . . . ?
C1 C13 C14 C15 177.70(14) . . . . ?
C13 C14 C15 C16 -1.5(2) . . . . ?
C14 C15 C16 C17 -0.9(3) . . . . ?
C15 C16 C17 C18 1.7(2) . . . . ?
C15 C16 C17 C19 -179.21(16) . . . . ?
C14 C13 C18 C17 -2.1(2) . . . . ?
C1 C13 C18 C17 -176.80(13) . . . . ?
C16 C17 C18 C13 -0.2(2) . . . . ?
C19 C17 C18 C13 -179.25(15) . . . . ?
C3 C2 C20 C25 132.11(19) . . . . ?
C1 C2 C20 C25 -56.6(2) . . . . ?
C3 C2 C20 C21 -48.2(2) . . . . ?
C1 C2 C20 C21 123.03(18) . . . . ?
C25 C20 C21 C22' -0.4(3) . . . . ?
C2 C20 C21 C22' 179.88(19) . . . . ?
C25 C20 C21 C22 -0.4(3) . . . . ?
C2 C20 C21 C22 179.88(19) . . . . ?
C20 C21 C22 C23 0.8(4) . . . . ?
C20 C21 C22' C26' -161.8(8) . . . . ?
C20 C21 C22' C23 0.8(4) . . . . ?
C25 C24' C23 C22' 0.6(3) . . . . ?
C25 C24 C23 C22 0.6(3) . . . . ?
C26 C24 C23 C22 -177.2(3) . . . . ?
C21 C22 C23 C24 -0.9(4) . . . . ?
C26' C22' C23 C24' 164.7(6) . . . . ?
C21 C22' C23 C24' -0.9(4) . . . . ?
C21 C20 C25 C24' 0.2(3) . . . . ?
C2 C20 C25 C24' 179.83(16) . . . . ?
C21 C20 C25 C24 0.2(3) . . . . ?
C2 C20 C25 C24 179.83(16) . . . . ?
C23 C24' C25 C20 -0.2(3) . . . . ?
C23 C24 C25 C20 -0.2(3) . . . . ?
C26 C24 C25 C20 177.5(2) . . . . ?
C2 C3 C27 C32 135.49(17) . . . . ?
C4 C3 C27 C32 -43.6(2) . . . . ?
C2 C3 C27 C28 -45.4(2) . . . . ?
C4 C3 C27 C28 135.51(16) . . . . ?
C32 C27 C28 C29 0.3(2) . . . . ?
C3 C27 C28 C29 -178.84(15) . . . . ?
C27 C28 C29 C30 0.1(3) . . . . ?
C28 C29 C30 C31 -0.3(3) . . . . ?
C29 C30 C31 C32 0.2(2) . . . . ?
C29 C30 C31 C33 -179.59(16) . . . . ?
C30 C31 C32 C27 0.2(2) . . . . ?
C33 C31 C32 C27 179.96(15) . . . . ?
C28 C27 C32 C31 -0.4(2) . . . . ?
C3 C27 C32 C31 178.72(14) . . . . ?
C5 C4 C34 C39 123.71(17) . . . . ?
C3 C4 C34 C39 -54.7(2) . . . . ?
C5 C4 C34 C35 -60.1(2) . . . . ?
C3 C4 C34 C35 121.50(16) . . . . ?
C39 C34 C35 C36 0.6(2) . . . . ?
C4 C34 C35 C36 -175.67(15) . . . . ?
C34 C35 C36 C37 -0.6(3) . . . . ?
C35 C36 C37 C38 -0.2(3) . . . . ?
C36 C37 C38 C39 1.0(3) . . . . ?
C36 C37 C38 C40 -179.45(18) . . . . ?
C35 C34 C39 C38 0.3(2) . . . . ?
C4 C34 C39 C38 176.55(14) . . . . ?
C37 C38 C39 C34 -1.0(2) . . . . ?
C40 C38 C39 C34 179.37(15) . . . . ?
C4 C5 C41 C42 149.50(16) . . . . ?
C1 C5 C41 C42 -37.8(2) . . . . ?
C4 C5 C41 C46 -30.9(2) . . . . ?
C1 C5 C41 C46 141.83(16) . . . . ?
C46 C41 C42 C43 2.5(2) . . . . ?
C5 C41 C42 C43 -177.89(15) . . . . ?
C41 C42 C43 C44 -0.8(3) . . . . ?
C42 C43 C44 C45 -1.2(3) . . . . ?
C43 C44 C45 C46 1.3(3) . . . . ?
C43 C44 C45 C47 -178.0(2) . . . . ?
C44 C45 C46 C41 0.6(3) . . . . ?
C47 C45 C46 C41 179.8(2) . . . . ?
C42 C41 C46 C45 -2.4(3) . . . . ?
C5 C41 C46 C45 177.98(17) . . . . ?

_refine_diff_density_max         0.416
_refine_diff_density_min         -0.210
_refine_diff_density_rms         0.041


# start Validation Reply Form
_vrf_PLAT910_1d                  
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         11 Note  
RESPONSE: Theta min = 3.24 deg. The theta value of missing reflections is below
2.64 deg. These reflections are therefore excluded.
;
####################################################################### 
# 
# 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_6b
_database_code_depnum_ccdc_archive 'CCDC 2214604'
loop_
_audit_author_name
_audit_author_address
'Nathalie Saffon'
;Institut de Chimie de Toulouse 
France
;
_audit_update_record             
;
2024-05-13 deposited with the CCDC.	2024-05-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C65.25 H74.50 Cl0.50'
_chemical_formula_weight         876.47

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'
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                   12.2669(7)
_cell_length_b                   12.7915(6)
_cell_length_c                   18.0256(9)
_cell_angle_alpha                106.574(2)
_cell_angle_beta                 99.595(2)
_cell_angle_gamma                90.608(2)
_cell_volume                     2667.9(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    9842
_cell_measurement_theta_min      2.67
_cell_measurement_theta_max      28.29

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.091
_exptl_crystal_F_000             949
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.350
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.085
_shelx_estimated_absorpt_T_min   0.959
_shelx_estimated_absorpt_T_max   0.983
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7246
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   'SADABS (Bruker-AXS)'
_exptl_absorpt_special_details   
;
SADABS-2016/2 - Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10.
;
_diffrn_ambient_temperature      193(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker D8-Venture Photon III-C14 detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 7.3910
_diffrn_reflns_number            92592
_diffrn_reflns_av_unetI/netI     0.0258
_diffrn_reflns_av_R_equivalents  0.0416
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.674
_diffrn_reflns_theta_max         28.310
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             13219
_reflns_number_gt                10205
_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       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT (Sheldrick 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0945P)²+0.7210P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_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         13219
_refine_ls_number_parameters     792
_refine_ls_number_restraints     652
_refine_ls_R_factor_all          0.0767
_refine_ls_R_factor_gt           0.0593
_refine_ls_wR_factor_ref         0.1743
_refine_ls_wR_factor_gt          0.1594
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.077
_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
C1 C 0.25057(10) 0.63253(9) 0.29754(7) 0.0230(2) Uani 1 1 d . . . . .
C2 C 0.30299(10) 0.52975(9) 0.25333(7) 0.0233(2) Uani 1 1 d . . . . .
C3 C 0.39988(10) 0.55737(9) 0.23292(7) 0.0242(2) Uani 1 1 d . . . . .
C4 C 0.43044(10) 0.67422(9) 0.27432(7) 0.0243(2) Uani 1 1 d . . . . .
C5 C 0.34294(10) 0.72022(9) 0.30740(7) 0.0236(2) Uani 1 1 d . . . . .
C6 C 0.23355(10) 0.62762(10) 0.37931(7) 0.0264(2) Uani 1 1 d . . . . .
C7 C 0.31455(12) 0.58239(12) 0.42268(8) 0.0348(3) Uani 1 1 d . . . . .
H7 H 0.377579 0.555130 0.400888 0.042 Uiso 1 1 calc R U . . .
C8 C 0.30500(14) 0.57639(13) 0.49692(9) 0.0422(3) Uani 1 1 d . . . . .
H8 H 0.362121 0.545537 0.524884 0.051 Uiso 1 1 calc R U . . .
C9 C 0.21402(14) 0.61431(12) 0.53185(9) 0.0396(3) Uani 1 1 d . . . . .
C10 C 0.13425(14) 0.66041(12) 0.48889(9) 0.0405(3) Uani 1 1 d . . . . .
H10 H 0.071416 0.688003 0.510806 0.049 Uiso 1 1 calc R U . . .
C11 C 0.14387(12) 0.66733(11) 0.41430(8) 0.0344(3) Uani 1 1 d . . . . .
H11 H 0.087758 0.699962 0.386887 0.041 Uiso 1 1 calc R U . . .
C12 C 0.20388(17) 0.60362(14) 0.61330(10) 0.0515(4) Uani 1 1 d D U . . .
C13 C 0.3016(3) 0.6626(4) 0.67230(16) 0.0907(14) Uani 0.755(5) 1 d D U P A 1
H13A H 0.294712 0.656452 0.724313 0.136 Uiso 0.755(5) 1 calc R U P A 1
H13B H 0.304445 0.739847 0.673977 0.136 Uiso 0.755(5) 1 calc R U P A 1
H13C H 0.369615 0.630167 0.657305 0.136 Uiso 0.755(5) 1 calc R U P A 1
C14 C 0.0969(3) 0.6555(3) 0.64117(19) 0.0739(11) Uani 0.755(5) 1 d D U P A 1
H14A H 0.097721 0.655965 0.695724 0.111 Uiso 0.755(5) 1 calc R U P A 1
H14B H 0.031193 0.612254 0.607436 0.111 Uiso 0.755(5) 1 calc R U P A 1
H14C H 0.095001 0.730536 0.637745 0.111 Uiso 0.755(5) 1 calc R U P A 1
C15 C 0.1904(4) 0.4832(2) 0.60796(19) 0.0653(9) Uani 0.755(5) 1 d D U P A 1
H15A H 0.260461 0.449074 0.600716 0.098 Uiso 0.755(5) 1 calc R U P A 1
H15B H 0.132384 0.446955 0.563186 0.098 Uiso 0.755(5) 1 calc R U P A 1
H15C H 0.169501 0.476089 0.656539 0.098 Uiso 0.755(5) 1 calc R U P A 1
C13' C 0.1884(12) 0.7102(8) 0.6681(5) 0.080(3) Uani 0.245(5) 1 d D U P A 2
H13D H 0.118122 0.737630 0.649013 0.120 Uiso 0.245(5) 1 calc R U P A 2
H13E H 0.249554 0.762191 0.671449 0.120 Uiso 0.245(5) 1 calc R U P A 2
H13F H 0.187124 0.701722 0.720301 0.120 Uiso 0.245(5) 1 calc R U P A 2
C14' C 0.3262(9) 0.5697(10) 0.6559(5) 0.077(3) Uani 0.245(5) 1 d D U P A 2
H14D H 0.386106 0.618074 0.652022 0.115 Uiso 0.245(5) 1 calc R U P A 2
H14E H 0.338816 0.493771 0.629085 0.115 Uiso 0.245(5) 1 calc R U P A 2
H14F H 0.324792 0.577424 0.711437 0.115 Uiso 0.245(5) 1 calc R U P A 2
C15' C 0.1242(12) 0.5128(10) 0.6036(7) 0.090(3) Uani 0.245(5) 1 d D U P A 2
H15D H 0.139292 0.485348 0.649543 0.135 Uiso 0.245(5) 1 calc R U P A 2
H15E H 0.131075 0.453982 0.556174 0.135 Uiso 0.245(5) 1 calc R U P A 2
H15F H 0.048976 0.538027 0.598401 0.135 Uiso 0.245(5) 1 calc R U P A 2
C16 C 0.14703(10) 0.64684(9) 0.23987(7) 0.0243(2) Uani 1 1 d . . . . .
C17 C 0.04198(11) 0.59872(11) 0.23330(8) 0.0325(3) Uani 1 1 d . . . . .
H17 H 0.029178 0.561835 0.270224 0.039 Uiso 1 1 calc R U . . .
C18 C -0.04457(11) 0.60349(12) 0.17388(9) 0.0363(3) Uani 1 1 d . . . . .
H18 H -0.114815 0.569234 0.171152 0.044 Uiso 1 1 calc R U . . .
C19 C -0.03137(12) 0.65687(11) 0.11837(8) 0.0343(3) Uani 1 1 d D . . . .
C22 C -0.1347(6) 0.6580(15) 0.0560(6) 0.0435(15) Uani 0.536(4) 1 d D U P B 1
C23 C -0.2403(3) 0.6907(4) 0.0940(2) 0.0704(13) Uani 0.536(4) 1 d D U P B 1
H23A H -0.306562 0.671317 0.052978 0.106 Uiso 0.536(4) 1 calc R U P B 1
H23B H -0.235086 0.769602 0.119809 0.106 Uiso 0.536(4) 1 calc R U P B 1
H23C H -0.244982 0.651537 0.132935 0.106 Uiso 0.536(4) 1 calc R U P B 1
C24 C -0.1611(3) 0.5468(3) -0.0009(2) 0.0531(9) Uani 0.536(4) 1 d D U P B 1
H24A H -0.223996 0.549232 -0.041696 0.080 Uiso 0.536(4) 1 calc R U P B 1
H24B H -0.180102 0.495516 0.026891 0.080 Uiso 0.536(4) 1 calc R U P B 1
H24C H -0.096530 0.522741 -0.025367 0.080 Uiso 0.536(4) 1 calc R U P B 1
C25 C -0.1135(5) 0.7443(5) 0.0165(4) 0.096(2) Uani 0.536(4) 1 d D U P B 1
H25A H -0.059017 0.719606 -0.017791 0.144 Uiso 0.536(4) 1 calc R U P B 1
H25B H -0.084981 0.812699 0.056706 0.144 Uiso 0.536(4) 1 calc R U P B 1
H25C H -0.182895 0.756395 -0.014876 0.144 Uiso 0.536(4) 1 calc R U P B 1
C22' C -0.1163(7) 0.6629(16) 0.0468(7) 0.0391(15) Uani 0.464(4) 1 d D U P B 2
C23' C -0.2140(5) 0.5814(6) 0.0350(4) 0.091(2) Uani 0.464(4) 1 d D U P B 2
H23D H -0.249743 0.601112 0.081423 0.136 Uiso 0.464(4) 1 calc R U P B 2
H23E H -0.187383 0.507737 0.027515 0.136 Uiso 0.464(4) 1 calc R U P B 2
H23F H -0.267566 0.582895 -0.011486 0.136 Uiso 0.464(4) 1 calc R U P B 2
C24' C -0.1623(6) 0.7723(5) 0.0637(3) 0.086(2) Uani 0.464(4) 1 d D U P B 2
H24D H -0.211849 0.778425 0.016730 0.129 Uiso 0.464(4) 1 calc R U P B 2
H24E H -0.101618 0.828892 0.078762 0.129 Uiso 0.464(4) 1 calc R U P B 2
H24F H -0.203848 0.782002 0.106956 0.129 Uiso 0.464(4) 1 calc R U P B 2
C25' C -0.0705(4) 0.6396(6) -0.0296(2) 0.0795(17) Uani 0.464(4) 1 d D U P B 2
H25D H -0.131878 0.628973 -0.073957 0.119 Uiso 0.464(4) 1 calc R U P B 2
H25E H -0.029213 0.573326 -0.036385 0.119 Uiso 0.464(4) 1 calc R U P B 2
H25F H -0.021031 0.701424 -0.027413 0.119 Uiso 0.464(4) 1 calc R U P B 2
C20 C 0.07274(13) 0.70629(11) 0.12609(8) 0.0358(3) Uani 1 1 d . . . . .
H20 H 0.084953 0.744852 0.090008 0.043 Uiso 1 1 calc R U . . .
C21 C 0.15963(11) 0.70123(11) 0.18480(8) 0.0314(3) Uani 1 1 d . . . . .
H21 H 0.229672 0.735848 0.187474 0.038 Uiso 1 1 calc R U . . .
C26 C 0.25983(10) 0.41860(10) 0.23157(7) 0.0245(2) Uani 1 1 d . . . . .
C27 C 0.16743(11) 0.38553(11) 0.25891(8) 0.0301(3) Uani 1 1 d . . . . .
H27 H 0.132891 0.438386 0.294768 0.036 Uiso 1 1 calc R U . . .
C28 C 0.12670(12) 0.27851(11) 0.23463(9) 0.0343(3) Uani 1 1 d . . . . .
H28 H 0.063517 0.259194 0.253147 0.041 Uiso 1 1 calc R U . . .
C29 C 0.17614(12) 0.19732(11) 0.18324(8) 0.0342(3) Uani 1 1 d D . . . .
C38 C 0.1173(5) 0.0836(4) 0.1537(4) 0.0355(9) Uani 0.610(4) 1 d D U P C 1
C39 C -0.0073(3) 0.0890(3) 0.1237(3) 0.0714(12) Uani 0.610(4) 1 d D U P C 1
H39A H -0.016746 0.133384 0.087120 0.107 Uiso 0.610(4) 1 calc R U P C 1
H39B H -0.044020 0.122153 0.168390 0.107 Uiso 0.610(4) 1 calc R U P C 1
H39C H -0.040279 0.015033 0.096682 0.107 Uiso 0.610(4) 1 calc R U P C 1
C40 C 0.1303(4) 0.0329(3) 0.22101(19) 0.0678(12) Uani 0.610(4) 1 d D U P C 1
H40A H 0.096555 -0.041862 0.201925 0.102 Uiso 0.610(4) 1 calc R U P C 1
H40B H 0.093528 0.076359 0.262827 0.102 Uiso 0.610(4) 1 calc R U P C 1
H40C H 0.209198 0.031424 0.241713 0.102 Uiso 0.610(4) 1 calc R U P C 1
C41 C 0.1655(4) 0.0112(3) 0.0871(3) 0.0562(11) Uani 0.610(4) 1 d D U P C 1
H41A H 0.238342 -0.009904 0.107717 0.084 Uiso 0.610(4) 1 calc R U P C 1
H41B H 0.173514 0.050880 0.048953 0.084 Uiso 0.610(4) 1 calc R U P C 1
H41C H 0.116201 -0.054408 0.061313 0.084 Uiso 0.610(4) 1 calc R U P C 1
C38' C 0.1459(8) 0.0692(7) 0.1562(8) 0.051(2) Uani 0.390(4) 1 d D U P C 2
C39' C 0.2386(5) 0.0025(3) 0.1846(3) 0.0569(14) Uani 0.390(4) 1 d D U P C 2
H39D H 0.247586 0.017822 0.241762 0.085 Uiso 0.390(4) 1 calc R U P C 2
H39E H 0.308104 0.022731 0.170635 0.085 Uiso 0.390(4) 1 calc R U P C 2
H39F H 0.219262 -0.075562 0.159353 0.085 Uiso 0.390(4) 1 calc R U P C 2
C40' C 0.1245(7) 0.0318(6) 0.0660(4) 0.0656(19) Uani 0.390(4) 1 d D U P C 2
H40D H 0.104924 -0.046921 0.047075 0.098 Uiso 0.390(4) 1 calc R U P C 2
H40E H 0.191545 0.047539 0.047112 0.098 Uiso 0.390(4) 1 calc R U P C 2
H40F H 0.063496 0.070973 0.046105 0.098 Uiso 0.390(4) 1 calc R U P C 2
C41' C 0.0453(6) 0.0500(5) 0.1884(5) 0.085(2) Uani 0.390(4) 1 d D U P C 2
H41D H -0.019595 0.074261 0.159561 0.128 Uiso 0.390(4) 1 calc R U P C 2
H41E H 0.055375 0.091299 0.244239 0.128 Uiso 0.390(4) 1 calc R U P C 2
H41F H 0.034307 -0.028090 0.182615 0.128 Uiso 0.390(4) 1 calc R U P C 2
C30 C 0.27050(12) 0.22739(10) 0.16004(8) 0.0322(3) Uani 1 1 d . . . . .
H30 H 0.307320 0.172394 0.127508 0.039 Uiso 1 1 calc R U . . .
C31 C 0.31456(10) 0.33676(10) 0.18277(7) 0.0260(2) Uani 1 1 d . . . . .
C32 C 0.40895(11) 0.36772(10) 0.15237(8) 0.0291(3) Uani 1 1 d . . . . .
C33 C 0.45951(14) 0.29056(11) 0.09794(10) 0.0429(4) Uani 1 1 d . . . . .
H33 H 0.436851 0.215474 0.086010 0.051 Uiso 1 1 calc R U . . .
C34 C 0.54022(17) 0.31880(13) 0.06120(12) 0.0533(5) Uani 1 1 d D . . . .
C42 C 0.6064(5) 0.2357(4) 0.0094(4) 0.0755(14) Uani 0.726(5) 1 d D U P D 1
C43 C 0.5603(5) 0.1192(3) -0.0039(4) 0.1002(18) Uani 0.726(5) 1 d D U P D 1
H43A H 0.481271 0.112680 -0.026397 0.150 Uiso 0.726(5) 1 calc R U P D 1
H43B H 0.570380 0.102202 0.046426 0.150 Uiso 0.726(5) 1 calc R U P D 1
H43C H 0.599820 0.067942 -0.040189 0.150 Uiso 0.726(5) 1 calc R U P D 1
C44 C 0.7289(3) 0.2503(3) 0.0466(3) 0.1009(14) Uani 0.726(5) 1 d D U P D 1
H44A H 0.770417 0.197641 0.012846 0.151 Uiso 0.726(5) 1 calc R U P D 1
H44B H 0.737834 0.237884 0.098421 0.151 Uiso 0.726(5) 1 calc R U P D 1
H44C H 0.757006 0.324707 0.052421 0.151 Uiso 0.726(5) 1 calc R U P D 1
C45 C 0.5905(5) 0.2567(3) -0.0719(3) 0.0958(15) Uani 0.726(5) 1 d D U P D 1
H45A H 0.511327 0.259421 -0.091276 0.144 Uiso 0.726(5) 1 calc R U P D 1
H45B H 0.621023 0.197547 -0.109019 0.144 Uiso 0.726(5) 1 calc R U P D 1
H45C H 0.629033 0.326471 -0.067109 0.144 Uiso 0.726(5) 1 calc R U P D 1
C42' C 0.5772(13) 0.2271(13) -0.0052(10) 0.072(3) Uani 0.274(5) 1 d D U P D 2
C43' C 0.6600(10) 0.2676(9) -0.0437(8) 0.080(3) Uani 0.274(5) 1 d D U P D 2
H43D H 0.726618 0.298190 -0.004770 0.120 Uiso 0.274(5) 1 calc R U P D 2
H43E H 0.628465 0.324319 -0.066154 0.120 Uiso 0.274(5) 1 calc R U P D 2
H43F H 0.679336 0.206892 -0.085728 0.120 Uiso 0.274(5) 1 calc R U P D 2
C44' C 0.4821(9) 0.1659(8) -0.0748(6) 0.100(3) Uani 0.274(5) 1 d D U P D 2
H44D H 0.514732 0.121679 -0.118685 0.149 Uiso 0.274(5) 1 calc R U P D 2
H44E H 0.436157 0.219536 -0.092284 0.149 Uiso 0.274(5) 1 calc R U P D 2
H44F H 0.436168 0.118244 -0.056788 0.149 Uiso 0.274(5) 1 calc R U P D 2
C45' C 0.6249(11) 0.1392(9) 0.0359(8) 0.083(3) Uani 0.274(5) 1 d D U P D 2
H45D H 0.678988 0.175329 0.083208 0.124 Uiso 0.274(5) 1 calc R U P D 2
H45E H 0.661102 0.084458 -0.000535 0.124 Uiso 0.274(5) 1 calc R U P D 2
H45F H 0.564255 0.103413 0.050538 0.124 Uiso 0.274(5) 1 calc R U P D 2
C35 C 0.56882(15) 0.43076(13) 0.07748(11) 0.0493(4) Uani 1 1 d . . . . .
H35 H 0.619389 0.453387 0.049665 0.059 Uiso 1 1 calc R U . . .
C36 C 0.52531(12) 0.50786(11) 0.13259(9) 0.0373(3) Uani 1 1 d . . . . .
H36 H 0.547488 0.582743 0.142824 0.045 Uiso 1 1 calc R U . . .
C37 C 0.44825(10) 0.47896(10) 0.17466(8) 0.0276(3) Uani 1 1 d . . . . .
C46 C 0.53492(10) 0.73687(10) 0.28973(8) 0.0281(3) Uani 1 1 d . . . . .
C47 C 0.63641(11) 0.68840(11) 0.28105(9) 0.0354(3) Uani 1 1 d . . . . .
H47 H 0.636554 0.611230 0.260781 0.042 Uiso 1 1 calc R U . . .
C48 C 0.73501(12) 0.74970(12) 0.30110(11) 0.0434(4) Uani 1 1 d . . . . .
H48 H 0.801764 0.714197 0.294072 0.052 Uiso 1 1 calc R U . . .
C49 C 0.73918(13) 0.86372(13) 0.33176(12) 0.0488(4) Uani 1 1 d D . . . .
C58 C 0.8561(2) 0.9234(2) 0.3604(2) 0.0424(7) Uani 0.679(4) 1 d D U P E 1
C59 C 0.9140(4) 0.9024(4) 0.2897(2) 0.0766(13) Uani 0.679(4) 1 d D U P E 1
H59A H 0.870968 0.930696 0.249520 0.115 Uiso 0.679(4) 1 calc R U P E 1
H59B H 0.920188 0.823676 0.268042 0.115 Uiso 0.679(4) 1 calc R U P E 1
H59C H 0.988175 0.939406 0.306040 0.115 Uiso 0.679(4) 1 calc R U P E 1
C60 C 0.8444(7) 1.0455(5) 0.3982(5) 0.0663(17) Uani 0.679(4) 1 d D U P E 1
H60A H 0.917696 1.084276 0.412706 0.099 Uiso 0.679(4) 1 calc R U P E 1
H60B H 0.811324 1.055181 0.445443 0.099 Uiso 0.679(4) 1 calc R U P E 1
H60C H 0.796815 1.075073 0.360714 0.099 Uiso 0.679(4) 1 calc R U P E 1
C61 C 0.92795(19) 0.8793(2) 0.42127(19) 0.0553(8) Uani 0.679(4) 1 d D U P E 1
H61A H 1.002755 0.914542 0.433910 0.083 Uiso 0.679(4) 1 calc R U P E 1
H61B H 0.931689 0.800123 0.399761 0.083 Uiso 0.679(4) 1 calc R U P E 1
H61C H 0.895449 0.894857 0.469106 0.083 Uiso 0.679(4) 1 calc R U P E 1
C58' C 0.8345(5) 0.9488(5) 0.3315(5) 0.0508(16) Uani 0.321(4) 1 d D U P E 2
C59' C 0.8210(6) 1.0045(6) 0.2670(4) 0.072(2) Uani 0.321(4) 1 d D U P E 2
H59D H 0.884460 1.056578 0.276037 0.108 Uiso 0.321(4) 1 calc R U P E 2
H59E H 0.752670 1.043431 0.267333 0.108 Uiso 0.321(4) 1 calc R U P E 2
H59F H 0.817298 0.949479 0.215933 0.108 Uiso 0.321(4) 1 calc R U P E 2
C60' C 0.9387(7) 0.8874(7) 0.3304(8) 0.086(3) Uani 0.321(4) 1 d D U P E 2
H60D H 0.928472 0.823596 0.283756 0.129 Uiso 0.321(4) 1 calc R U P E 2
H60E H 0.954903 0.863273 0.377841 0.129 Uiso 0.321(4) 1 calc R U P E 2
H60F H 1.000616 0.935427 0.328943 0.129 Uiso 0.321(4) 1 calc R U P E 2
C61' C 0.8536(15) 1.0356(13) 0.4111(9) 0.070(4) Uani 0.321(4) 1 d D U P E 2
H61D H 0.920148 1.081902 0.416067 0.105 Uiso 0.321(4) 1 calc R U P E 2
H61E H 0.863489 1.000105 0.453098 0.105 Uiso 0.321(4) 1 calc R U P E 2
H61F H 0.789498 1.080580 0.415314 0.105 Uiso 0.321(4) 1 calc R U P E 2
C50 C 0.64078(13) 0.91156(12) 0.34307(11) 0.0465(4) Uani 1 1 d . . . . .
H50 H 0.642349 0.988709 0.364318 0.056 Uiso 1 1 calc R U . . .
C51 C 0.53769(11) 0.85134(10) 0.32458(9) 0.0320(3) Uani 1 1 d . . . . .
C52 C 0.43774(11) 0.90287(10) 0.34671(8) 0.0289(3) Uani 1 1 d . . . . .
C53 C 0.43425(12) 1.01732(11) 0.37500(9) 0.0336(3) Uani 1 1 d . . . . .
H53 H 0.498237 1.061497 0.377417 0.040 Uiso 1 1 calc R U . . .
C54 C 0.34222(12) 1.06836(10) 0.39937(8) 0.0312(3) Uani 1 1 d . . . . .
C55 C 0.25041(12) 1.00067(11) 0.39730(8) 0.0338(3) Uani 1 1 d . . . . .
H55 H 0.186820 1.033085 0.415487 0.041 Uiso 1 1 calc R U . . .
C56 C 0.24982(11) 0.88856(11) 0.36964(8) 0.0306(3) Uani 1 1 d . . . . .
H56 H 0.185662 0.845589 0.368663 0.037 Uiso 1 1 calc R U . . .
C57 C 0.34237(10) 0.83616(10) 0.34276(7) 0.0254(2) Uani 1 1 d . . . . .
C62 C 0.34433(13) 1.19401(11) 0.42777(9) 0.0386(3) Uani 1 1 d . . . . .
C63 C 0.39229(16) 1.24368(13) 0.37143(12) 0.0516(4) Uani 1 1 d . . . . .
H63A H 0.388327 1.323249 0.388525 0.077 Uiso 1 1 calc R U . . .
H63B H 0.349535 1.213983 0.318194 0.077 Uiso 1 1 calc R U . . .
H63C H 0.469741 1.225622 0.371497 0.077 Uiso 1 1 calc R U . . .
C64 C 0.4150(2) 1.23429(16) 0.50969(12) 0.0778(7) Uani 1 1 d . . . . .
H64A H 0.383413 1.203027 0.545730 0.117 Uiso 1 1 calc R U . . .
H64B H 0.416169 1.314204 0.528526 0.117 Uiso 1 1 calc R U . . .
H64C H 0.490660 1.211520 0.507450 0.117 Uiso 1 1 calc R U . . .
C65 C 0.22770(17) 1.23475(14) 0.43246(14) 0.0597(5) Uani 1 1 d . . . . .
H65A H 0.197539 1.210316 0.472169 0.090 Uiso 1 1 calc R U . . .
H65B H 0.179559 1.205176 0.381171 0.090 Uiso 1 1 calc R U . . .
H65C H 0.231561 1.314773 0.447043 0.090 Uiso 1 1 calc R U . . .
C66 C 0.6229(10) -0.0200(12) 0.1789(8) 0.101(4) Uani 0.25 1 d . . P F 1
H66A H 0.654403 -0.037205 0.227970 0.122 Uiso 0.25 1 calc R U P F 1
H66B H 0.589869 -0.089369 0.140319 0.122 Uiso 0.25 1 calc R U P F 1
Cl1 Cl 0.5197(4) 0.0640(4) 0.1981(2) 0.1276(14) Uani 0.25 1 d . . P F 1
Cl2 Cl 0.7251(4) 0.0225(5) 0.1450(4) 0.160(2) Uani 0.25 1 d . . P F 1


_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
C1 C5 1.5381(16) . ?
C1 C2 1.5388(16) . ?
C1 C6 1.5411(17) . ?
C1 C16 1.5494(16) . ?
C2 C3 1.3725(16) . ?
C2 C26 1.4327(16) . ?
C3 C37 1.4423(17) . ?
C3 C4 1.4798(16) . ?
C4 C5 1.3713(17) . ?
C4 C46 1.4473(16) . ?
C5 C57 1.4381(16) . ?
C6 C11 1.3880(18) . ?
C6 C7 1.3944(19) . ?
C7 C8 1.386(2) . ?
C7 H7 0.9500 . ?
C8 C9 1.396(2) . ?
C8 H8 0.9500 . ?
C9 C10 1.387(2) . ?
C9 C12 1.538(2) . ?
C10 C11 1.396(2) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C12 C15' 1.462(10) . ?
C12 C13' 1.473(8) . ?
C12 C13 1.495(4) . ?
C12 C15 1.521(3) . ?
C12 C14 1.569(3) . ?
C12 C14' 1.689(9) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C13' H13D 0.9800 . ?
C13' H13E 0.9800 . ?
C13' H13F 0.9800 . ?
C14' H14D 0.9800 . ?
C14' H14E 0.9800 . ?
C14' H14F 0.9800 . ?
C15' H15D 0.9800 . ?
C15' H15E 0.9800 . ?
C15' H15F 0.9800 . ?
C16 C21 1.3915(17) . ?
C16 C17 1.3944(17) . ?
C17 C18 1.3920(19) . ?
C17 H17 0.9500 . ?
C18 C19 1.391(2) . ?
C18 H18 0.9500 . ?
C19 C20 1.387(2) . ?
C19 C22' 1.539(9) . ?
C19 C22 1.552(8) . ?
C22 C24 1.492(18) . ?
C22 C25 1.515(12) . ?
C22 C23 1.570(12) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C22' C24' 1.484(19) . ?
C22' C25' 1.524(12) . ?
C22' C23' 1.527(13) . ?
C23' H23D 0.9800 . ?
C23' H23E 0.9800 . ?
C23' H23F 0.9800 . ?
C24' H24D 0.9800 . ?
C24' H24E 0.9800 . ?
C24' H24F 0.9800 . ?
C25' H25D 0.9800 . ?
C25' H25E 0.9800 . ?
C25' H25F 0.9800 . ?
C20 C21 1.3874(19) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C26 C27 1.4148(17) . ?
C26 C31 1.4166(17) . ?
C27 C28 1.3733(18) . ?
C27 H27 0.9500 . ?
C28 C29 1.399(2) . ?
C28 H28 0.9500 . ?
C29 C30 1.3806(19) . ?
C29 C38 1.526(6) . ?
C29 C38' 1.591(9) . ?
C38 C41 1.504(7) . ?
C38 C40 1.518(7) . ?
C38 C39 1.543(6) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C38' C41' 1.494(12) . ?
C38' C40' 1.534(14) . ?
C38' C39' 1.536(10) . ?
C39' H39D 0.9800 . ?
C39' H39E 0.9800 . ?
C39' H39F 0.9800 . ?
C40' H40D 0.9800 . ?
C40' H40E 0.9800 . ?
C40' H40F 0.9800 . ?
C41' H41D 0.9800 . ?
C41' H41E 0.9800 . ?
C41' H41F 0.9800 . ?
C30 C31 1.4144(17) . ?
C30 H30 0.9500 . ?
C31 C32 1.4572(17) . ?
C32 C33 1.4089(18) . ?
C32 C37 1.4188(17) . ?
C33 C34 1.377(2) . ?
C33 H33 0.9500 . ?
C34 C35 1.406(2) . ?
C34 C42 1.538(4) . ?
C34 C42' 1.551(13) . ?
C42 C44 1.526(8) . ?
C42 C43 1.526(7) . ?
C42 C45 1.547(9) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C42' C43' 1.486(18) . ?
C42' C44' 1.575(17) . ?
C42' C45' 1.58(2) . ?
C43' H43D 0.9800 . ?
C43' H43E 0.9800 . ?
C43' H43F 0.9800 . ?
C44' H44D 0.9800 . ?
C44' H44E 0.9800 . ?
C44' H44F 0.9800 . ?
C45' H45D 0.9800 . ?
C45' H45E 0.9800 . ?
C45' H45F 0.9800 . ?
C35 C36 1.369(2) . ?
C35 H35 0.9500 . ?
C36 C37 1.4132(18) . ?
C36 H36 0.9500 . ?
C46 C47 1.4088(18) . ?
C46 C51 1.4166(17) . ?
C47 C48 1.3714(19) . ?
C47 H47 0.9500 . ?
C48 C49 1.402(2) . ?
C48 H48 0.9500 . ?
C49 C50 1.378(2) . ?
C49 C58 1.553(3) . ?
C49 C58' 1.590(6) . ?
C58 C59 1.521(5) . ?
C58 C61 1.530(5) . ?
C58 C60 1.534(6) . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C58' C60' 1.507(10) . ?
C58' C59' 1.517(10) . ?
C58' C61' 1.522(14) . ?
C59' H59D 0.9800 . ?
C59' H59E 0.9800 . ?
C59' H59F 0.9800 . ?
C60' H60D 0.9800 . ?
C60' H60E 0.9800 . ?
C60' H60F 0.9800 . ?
C61' H61D 0.9800 . ?
C61' H61E 0.9800 . ?
C61' H61F 0.9800 . ?
C50 C51 1.4129(19) . ?
C50 H50 0.9500 . ?
C51 C52 1.4584(18) . ?
C52 C53 1.4099(17) . ?
C52 C57 1.4206(17) . ?
C53 C54 1.3824(19) . ?
C53 H53 0.9500 . ?
C54 C55 1.402(2) . ?
C54 C62 1.5400(18) . ?
C55 C56 1.3769(18) . ?
C55 H55 0.9500 . ?
C56 C57 1.4097(17) . ?
C56 H56 0.9500 . ?
C62 C64 1.525(2) . ?
C62 C63 1.530(2) . ?
C62 C65 1.535(2) . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 Cl2 1.634(12) . ?
C66 Cl1 1.686(14) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?

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
C5 C1 C2 100.38(9) . . ?
C5 C1 C6 109.27(10) . . ?
C2 C1 C6 111.68(9) . . ?
C5 C1 C16 110.86(9) . . ?
C2 C1 C16 105.91(9) . . ?
C6 C1 C16 117.39(10) . . ?
C3 C2 C26 121.65(11) . . ?
C3 C2 C1 110.71(10) . . ?
C26 C2 C1 127.60(10) . . ?
C2 C3 C37 120.09(11) . . ?
C2 C3 C4 108.23(10) . . ?
C37 C3 C4 131.45(11) . . ?
C5 C4 C46 120.19(11) . . ?
C5 C4 C3 108.79(10) . . ?
C46 C4 C3 130.68(11) . . ?
C4 C5 C57 121.58(11) . . ?
C4 C5 C1 110.71(10) . . ?
C57 C5 C1 127.67(11) . . ?
C11 C6 C7 116.92(12) . . ?
C11 C6 C1 124.70(11) . . ?
C7 C6 C1 118.36(11) . . ?
C8 C7 C6 121.36(13) . . ?
C8 C7 H7 119.3 . . ?
C6 C7 H7 119.3 . . ?
C7 C8 C9 122.01(14) . . ?
C7 C8 H8 119.0 . . ?
C9 C8 H8 119.0 . . ?
C10 C9 C8 116.44(13) . . ?
C10 C9 C12 122.62(15) . . ?
C8 C9 C12 120.94(15) . . ?
C9 C10 C11 121.76(14) . . ?
C9 C10 H10 119.1 . . ?
C11 C10 H10 119.1 . . ?
C6 C11 C10 121.49(13) . . ?
C6 C11 H11 119.3 . . ?
C10 C11 H11 119.3 . . ?
C15' C12 C13' 117.9(7) . . ?
C13 C12 C15 113.5(3) . . ?
C15' C12 C9 109.1(5) . . ?
C13' C12 C9 111.3(4) . . ?
C13 C12 C9 109.48(18) . . ?
C15 C12 C9 109.16(16) . . ?
C13 C12 C14 107.7(2) . . ?
C15 C12 C14 105.6(2) . . ?
C9 C12 C14 111.45(17) . . ?
C15' C12 C14' 106.0(7) . . ?
C13' C12 C14' 102.5(6) . . ?
C9 C12 C14' 109.4(3) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C12 C13' H13D 109.5 . . ?
C12 C13' H13E 109.5 . . ?
H13D C13' H13E 109.5 . . ?
C12 C13' H13F 109.5 . . ?
H13D C13' H13F 109.5 . . ?
H13E C13' H13F 109.5 . . ?
C12 C14' H14D 109.5 . . ?
C12 C14' H14E 109.5 . . ?
H14D C14' H14E 109.5 . . ?
C12 C14' H14F 109.5 . . ?
H14D C14' H14F 109.5 . . ?
H14E C14' H14F 109.5 . . ?
C12 C15' H15D 109.5 . . ?
C12 C15' H15E 109.5 . . ?
H15D C15' H15E 109.5 . . ?
C12 C15' H15F 109.5 . . ?
H15D C15' H15F 109.5 . . ?
H15E C15' H15F 109.5 . . ?
C21 C16 C17 116.32(12) . . ?
C21 C16 C1 119.05(11) . . ?
C17 C16 C1 124.27(11) . . ?
C18 C17 C16 121.50(12) . . ?
C18 C17 H17 119.2 . . ?
C16 C17 H17 119.2 . . ?
C19 C18 C17 122.03(13) . . ?
C19 C18 H18 119.0 . . ?
C17 C18 H18 119.0 . . ?
C20 C19 C18 116.19(12) . . ?
C20 C19 C22' 115.7(4) . . ?
C18 C19 C22' 128.0(4) . . ?
C20 C19 C22 126.7(4) . . ?
C18 C19 C22 117.1(4) . . ?
C24 C22 C25 112.8(7) . . ?
C24 C22 C19 110.1(10) . . ?
C25 C22 C19 108.8(6) . . ?
C24 C22 C23 106.9(6) . . ?
C25 C22 C23 106.2(10) . . ?
C19 C22 C23 112.1(7) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24' C22' C25' 109.3(8) . . ?
C24' C22' C23' 105.9(8) . . ?
C25' C22' C23' 108.8(11) . . ?
C24' C22' C19 109.4(10) . . ?
C25' C22' C19 114.3(7) . . ?
C23' C22' C19 108.8(7) . . ?
C22' C23' H23D 109.5 . . ?
C22' C23' H23E 109.5 . . ?
H23D C23' H23E 109.5 . . ?
C22' C23' H23F 109.5 . . ?
H23D C23' H23F 109.5 . . ?
H23E C23' H23F 109.5 . . ?
C22' C24' H24D 109.5 . . ?
C22' C24' H24E 109.5 . . ?
H24D C24' H24E 109.5 . . ?
C22' C24' H24F 109.5 . . ?
H24D C24' H24F 109.5 . . ?
H24E C24' H24F 109.5 . . ?
C22' C25' H25D 109.5 . . ?
C22' C25' H25E 109.5 . . ?
H25D C25' H25E 109.5 . . ?
C22' C25' H25F 109.5 . . ?
H25D C25' H25F 109.5 . . ?
H25E C25' H25F 109.5 . . ?
C19 C20 C21 122.11(13) . . ?
C19 C20 H20 118.9 . . ?
C21 C20 H20 118.9 . . ?
C20 C21 C16 121.82(12) . . ?
C20 C21 H21 119.1 . . ?
C16 C21 H21 119.1 . . ?
C27 C26 C31 118.02(11) . . ?
C27 C26 C2 123.23(11) . . ?
C31 C26 C2 118.70(11) . . ?
C28 C27 C26 121.28(12) . . ?
C28 C27 H27 119.4 . . ?
C26 C27 H27 119.4 . . ?
C27 C28 C29 121.49(12) . . ?
C27 C28 H28 119.3 . . ?
C29 C28 H28 119.3 . . ?
C30 C29 C28 117.74(12) . . ?
C30 C29 C38 125.2(3) . . ?
C28 C29 C38 117.0(2) . . ?
C30 C29 C38' 114.4(4) . . ?
C28 C29 C38' 127.3(4) . . ?
C41 C38 C40 109.0(4) . . ?
C41 C38 C29 111.2(4) . . ?
C40 C38 C29 108.8(4) . . ?
C41 C38 C39 107.7(4) . . ?
C40 C38 C39 108.8(5) . . ?
C29 C38 C39 111.2(4) . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C38 C41 H41A 109.5 . . ?
C38 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C38 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C41' C38' C40' 111.9(8) . . ?
C41' C38' C39' 108.6(8) . . ?
C40' C38' C39' 107.6(7) . . ?
C41' C38' C29 107.8(7) . . ?
C40' C38' C29 107.1(7) . . ?
C39' C38' C29 113.8(6) . . ?
C38' C39' H39D 109.5 . . ?
C38' C39' H39E 109.5 . . ?
H39D C39' H39E 109.5 . . ?
C38' C39' H39F 109.5 . . ?
H39D C39' H39F 109.5 . . ?
H39E C39' H39F 109.5 . . ?
C38' C40' H40D 109.5 . . ?
C38' C40' H40E 109.5 . . ?
H40D C40' H40E 109.5 . . ?
C38' C40' H40F 109.5 . . ?
H40D C40' H40F 109.5 . . ?
H40E C40' H40F 109.5 . . ?
C38' C41' H41D 109.5 . . ?
C38' C41' H41E 109.5 . . ?
H41D C41' H41E 109.5 . . ?
C38' C41' H41F 109.5 . . ?
H41D C41' H41F 109.5 . . ?
H41E C41' H41F 109.5 . . ?
C29 C30 C31 122.65(13) . . ?
C29 C30 H30 118.7 . . ?
C31 C30 H30 118.7 . . ?
C30 C31 C26 118.60(11) . . ?
C30 C31 C32 121.56(11) . . ?
C26 C31 C32 119.66(11) . . ?
C33 C32 C37 118.55(12) . . ?
C33 C32 C31 121.64(12) . . ?
C37 C32 C31 119.73(11) . . ?
C34 C33 C32 123.12(13) . . ?
C34 C33 H33 118.4 . . ?
C32 C33 H33 118.4 . . ?
C33 C34 C35 117.20(13) . . ?
C33 C34 C42 124.0(3) . . ?
C35 C34 C42 118.6(3) . . ?
C33 C34 C42' 117.3(7) . . ?
C35 C34 C42' 124.6(7) . . ?
C44 C42 C43 111.2(5) . . ?
C44 C42 C34 110.1(4) . . ?
C43 C42 C34 110.7(4) . . ?
C44 C42 C45 110.2(5) . . ?
C43 C42 C45 107.0(5) . . ?
C34 C42 C45 107.5(5) . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C42 C45 H45A 109.5 . . ?
C42 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C42 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C43' C42' C34 112.8(11) . . ?
C43' C42' C44' 104.8(12) . . ?
C34 C42' C44' 115.6(10) . . ?
C43' C42' C45' 112.1(12) . . ?
C34 C42' C45' 105.0(11) . . ?
C44' C42' C45' 106.6(12) . . ?
C42' C43' H43D 109.5 . . ?
C42' C43' H43E 109.5 . . ?
H43D C43' H43E 109.5 . . ?
C42' C43' H43F 109.5 . . ?
H43D C43' H43F 109.5 . . ?
H43E C43' H43F 109.5 . . ?
C42' C44' H44D 109.5 . . ?
C42' C44' H44E 109.5 . . ?
H44D C44' H44E 109.5 . . ?
C42' C44' H44F 109.5 . . ?
H44D C44' H44F 109.5 . . ?
H44E C44' H44F 109.5 . . ?
C42' C45' H45D 109.5 . . ?
C42' C45' H45E 109.5 . . ?
H45D C45' H45E 109.5 . . ?
C42' C45' H45F 109.5 . . ?
H45D C45' H45F 109.5 . . ?
H45E C45' H45F 109.5 . . ?
C36 C35 C34 121.34(14) . . ?
C36 C35 H35 119.3 . . ?
C34 C35 H35 119.3 . . ?
C35 C36 C37 121.71(13) . . ?
C35 C36 H36 119.1 . . ?
C37 C36 H36 119.1 . . ?
C36 C37 C32 117.44(11) . . ?
C36 C37 C3 123.61(11) . . ?
C32 C37 C3 118.65(11) . . ?
C47 C46 C51 117.97(11) . . ?
C47 C46 C4 123.12(11) . . ?
C51 C46 C4 118.42(11) . . ?
C48 C47 C46 121.74(13) . . ?
C48 C47 H47 119.1 . . ?
C46 C47 H47 119.1 . . ?
C47 C48 C49 121.26(13) . . ?
C47 C48 H48 119.4 . . ?
C49 C48 H48 119.4 . . ?
C50 C49 C48 117.43(13) . . ?
C50 C49 C58 125.31(17) . . ?
C48 C49 C58 116.72(17) . . ?
C50 C49 C58' 112.6(3) . . ?
C48 C49 C58' 127.2(3) . . ?
C59 C58 C61 106.9(3) . . ?
C59 C58 C60 112.5(5) . . ?
C61 C58 C60 108.1(4) . . ?
C59 C58 C49 107.6(3) . . ?
C61 C58 C49 112.5(2) . . ?
C60 C58 C49 109.3(4) . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C58 C60 H60A 109.5 . . ?
C58 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C58 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C58 C61 H61A 109.5 . . ?
C58 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C58 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C60' C58' C59' 109.6(8) . . ?
C60' C58' C61' 104.9(10) . . ?
C59' C58' C61' 109.0(9) . . ?
C60' C58' C49 105.6(6) . . ?
C59' C58' C49 119.0(6) . . ?
C61' C58' C49 107.7(9) . . ?
C58' C59' H59D 109.5 . . ?
C58' C59' H59E 109.5 . . ?
H59D C59' H59E 109.5 . . ?
C58' C59' H59F 109.5 . . ?
H59D C59' H59F 109.5 . . ?
H59E C59' H59F 109.5 . . ?
C58' C60' H60D 109.5 . . ?
C58' C60' H60E 109.5 . . ?
H60D C60' H60E 109.5 . . ?
C58' C60' H60F 109.5 . . ?
H60D C60' H60F 109.5 . . ?
H60E C60' H60F 109.5 . . ?
C58' C61' H61D 109.5 . . ?
C58' C61' H61E 109.5 . . ?
H61D C61' H61E 109.5 . . ?
C58' C61' H61F 109.5 . . ?
H61D C61' H61F 109.5 . . ?
H61E C61' H61F 109.5 . . ?
C49 C50 C51 123.14(13) . . ?
C49 C50 H50 118.4 . . ?
C51 C50 H50 118.4 . . ?
C50 C51 C46 118.29(12) . . ?
C50 C51 C52 121.44(12) . . ?
C46 C51 C52 120.04(11) . . ?
C53 C52 C57 118.80(12) . . ?
C53 C52 C51 121.84(12) . . ?
C57 C52 C51 119.31(11) . . ?
C54 C53 C52 123.18(13) . . ?
C54 C53 H53 118.4 . . ?
C52 C53 H53 118.4 . . ?
C53 C54 C55 116.93(12) . . ?
C53 C54 C62 119.92(13) . . ?
C55 C54 C62 123.15(13) . . ?
C56 C55 C54 121.86(12) . . ?
C56 C55 H55 119.1 . . ?
C54 C55 H55 119.1 . . ?
C55 C56 C57 121.42(12) . . ?
C55 C56 H56 119.3 . . ?
C57 C56 H56 119.3 . . ?
C56 C57 C52 117.75(11) . . ?
C56 C57 C5 123.64(11) . . ?
C52 C57 C5 118.50(11) . . ?
C64 C62 C63 109.74(17) . . ?
C64 C62 C65 108.29(16) . . ?
C63 C62 C65 107.47(14) . . ?
C64 C62 C54 108.85(13) . . ?
C63 C62 C54 110.72(12) . . ?
C65 C62 C54 111.72(13) . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C62 C64 H64A 109.5 . . ?
C62 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C62 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C62 C65 H65A 109.5 . . ?
C62 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C62 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
Cl2 C66 Cl1 117.9(8) . . ?
Cl2 C66 H66A 107.8 . . ?
Cl1 C66 H66A 107.8 . . ?
Cl2 C66 H66B 107.8 . . ?
Cl1 C66 H66B 107.8 . . ?
H66A C66 H66B 107.2 . . ?

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
C5 C1 C2 C3 -7.04(12) . . . . ?
C6 C1 C2 C3 -122.75(11) . . . . ?
C16 C1 C2 C3 108.34(11) . . . . ?
C5 C1 C2 C26 175.30(12) . . . . ?
C6 C1 C2 C26 59.59(16) . . . . ?
C16 C1 C2 C26 -69.32(14) . . . . ?
C26 C2 C3 C37 13.64(18) . . . . ?
C1 C2 C3 C37 -164.18(11) . . . . ?
C26 C2 C3 C4 -171.20(11) . . . . ?
C1 C2 C3 C4 10.98(14) . . . . ?
C2 C3 C4 C5 -10.76(14) . . . . ?
C37 C3 C4 C5 163.64(13) . . . . ?
C2 C3 C4 C46 162.41(13) . . . . ?
C37 C3 C4 C46 -23.2(2) . . . . ?
C46 C4 C5 C57 14.27(18) . . . . ?
C3 C4 C5 C57 -171.71(11) . . . . ?
C46 C4 C5 C1 -167.90(11) . . . . ?
C3 C4 C5 C1 6.12(14) . . . . ?
C2 C1 C5 C4 0.21(12) . . . . ?
C6 C1 C5 C4 117.71(11) . . . . ?
C16 C1 C5 C4 -111.38(11) . . . . ?
C2 C1 C5 C57 177.87(11) . . . . ?
C6 C1 C5 C57 -64.62(15) . . . . ?
C16 C1 C5 C57 66.28(15) . . . . ?
C5 C1 C6 C11 106.50(14) . . . . ?
C2 C1 C6 C11 -143.36(13) . . . . ?
C16 C1 C6 C11 -20.80(18) . . . . ?
C5 C1 C6 C7 -72.04(14) . . . . ?
C2 C1 C6 C7 38.10(15) . . . . ?
C16 C1 C6 C7 160.66(11) . . . . ?
C11 C6 C7 C8 0.7(2) . . . . ?
C1 C6 C7 C8 179.37(13) . . . . ?
C6 C7 C8 C9 0.5(2) . . . . ?
C7 C8 C9 C10 -1.2(2) . . . . ?
C7 C8 C9 C12 178.21(15) . . . . ?
C8 C9 C10 C11 0.7(2) . . . . ?
C12 C9 C10 C11 -178.66(15) . . . . ?
C7 C6 C11 C10 -1.2(2) . . . . ?
C1 C6 C11 C10 -179.73(13) . . . . ?
C9 C10 C11 C6 0.5(2) . . . . ?
C10 C9 C12 C15' 76.5(7) . . . . ?
C8 C9 C12 C15' -102.8(7) . . . . ?
C10 C9 C12 C13' -55.3(7) . . . . ?
C8 C9 C12 C13' 125.3(7) . . . . ?
C10 C9 C12 C13 -121.6(3) . . . . ?
C8 C9 C12 C13 59.1(3) . . . . ?
C10 C9 C12 C15 113.7(2) . . . . ?
C8 C9 C12 C15 -65.7(3) . . . . ?
C10 C9 C12 C14 -2.5(3) . . . . ?
C8 C9 C12 C14 178.1(2) . . . . ?
C10 C9 C12 C14' -167.9(5) . . . . ?
C8 C9 C12 C14' 12.7(5) . . . . ?
C5 C1 C16 C21 23.46(15) . . . . ?
C2 C1 C16 C21 -84.55(13) . . . . ?
C6 C1 C16 C21 149.98(11) . . . . ?
C5 C1 C16 C17 -163.66(12) . . . . ?
C2 C1 C16 C17 88.33(14) . . . . ?
C6 C1 C16 C17 -37.13(17) . . . . ?
C21 C16 C17 C18 1.1(2) . . . . ?
C1 C16 C17 C18 -171.93(13) . . . . ?
C16 C17 C18 C19 -0.4(2) . . . . ?
C17 C18 C19 C20 -0.7(2) . . . . ?
C17 C18 C19 C22' 175.8(9) . . . . ?
C17 C18 C19 C22 -179.0(7) . . . . ?
C20 C19 C22 C24 110.3(6) . . . . ?
C18 C19 C22 C24 -71.6(7) . . . . ?
C20 C19 C22 C25 -13.7(14) . . . . ?
C18 C19 C22 C25 164.4(6) . . . . ?
C20 C19 C22 C23 -130.8(5) . . . . ?
C18 C19 C22 C23 47.2(12) . . . . ?
C20 C19 C22' C24' -79.3(7) . . . . ?
C18 C19 C22' C24' 104.2(8) . . . . ?
C20 C19 C22' C25' 43.7(14) . . . . ?
C18 C19 C22' C25' -132.9(7) . . . . ?
C20 C19 C22' C23' 165.5(7) . . . . ?
C18 C19 C22' C23' -11.0(15) . . . . ?
C18 C19 C20 C21 1.2(2) . . . . ?
C22' C19 C20 C21 -175.8(8) . . . . ?
C22 C19 C20 C21 179.3(8) . . . . ?
C19 C20 C21 C16 -0.5(2) . . . . ?
C17 C16 C21 C20 -0.7(2) . . . . ?
C1 C16 C21 C20 172.78(12) . . . . ?
C3 C2 C26 C27 172.61(12) . . . . ?
C1 C2 C26 C27 -10.0(2) . . . . ?
C3 C2 C26 C31 -4.83(18) . . . . ?
C1 C2 C26 C31 172.60(11) . . . . ?
C31 C26 C27 C28 -4.57(19) . . . . ?
C2 C26 C27 C28 177.98(12) . . . . ?
C26 C27 C28 C29 1.4(2) . . . . ?
C27 C28 C29 C30 2.6(2) . . . . ?
C27 C28 C29 C38 -174.0(3) . . . . ?
C27 C28 C29 C38' 173.9(5) . . . . ?
C30 C29 C38 C41 -8.0(6) . . . . ?
C28 C29 C38 C41 168.4(3) . . . . ?
C30 C29 C38 C40 112.1(4) . . . . ?
C28 C29 C38 C40 -71.6(4) . . . . ?
C30 C29 C38 C39 -128.1(4) . . . . ?
C28 C29 C38 C39 48.3(5) . . . . ?
C30 C29 C38' C41' 177.7(6) . . . . ?
C28 C29 C38' C41' 6.2(10) . . . . ?
C30 C29 C38' C40' -61.7(7) . . . . ?
C28 C29 C38' C40' 126.8(6) . . . . ?
C30 C29 C38' C39' 57.2(9) . . . . ?
C28 C29 C38' C39' -114.4(6) . . . . ?
C28 C29 C30 C31 -3.5(2) . . . . ?
C38 C29 C30 C31 172.9(3) . . . . ?
C38' C29 C30 C31 -175.8(5) . . . . ?
C29 C30 C31 C26 0.3(2) . . . . ?
C29 C30 C31 C32 -174.94(13) . . . . ?
C27 C26 C31 C30 3.70(18) . . . . ?
C2 C26 C31 C30 -178.73(12) . . . . ?
C27 C26 C31 C32 179.01(12) . . . . ?
C2 C26 C31 C32 -3.42(18) . . . . ?
C30 C31 C32 C33 1.1(2) . . . . ?
C26 C31 C32 C33 -174.06(14) . . . . ?
C30 C31 C32 C37 177.91(12) . . . . ?
C26 C31 C32 C37 2.74(19) . . . . ?
C37 C32 C33 C34 -4.6(3) . . . . ?
C31 C32 C33 C34 172.28(17) . . . . ?
C32 C33 C34 C35 -2.6(3) . . . . ?
C32 C33 C34 C42 172.3(4) . . . . ?
C32 C33 C34 C42' -172.2(8) . . . . ?
C33 C34 C42 C44 -116.1(4) . . . . ?
C35 C34 C42 C44 58.7(6) . . . . ?
C33 C34 C42 C43 7.2(8) . . . . ?
C35 C34 C42 C43 -177.9(5) . . . . ?
C33 C34 C42 C45 123.8(4) . . . . ?
C35 C34 C42 C45 -61.3(5) . . . . ?
C33 C34 C42' C43' 176.9(10) . . . . ?
C35 C34 C42' C43' 8.1(17) . . . . ?
C33 C34 C42' C44' 56.3(15) . . . . ?
C35 C34 C42' C44' -112.4(11) . . . . ?
C33 C34 C42' C45' -60.8(11) . . . . ?
C35 C34 C42' C45' 130.4(9) . . . . ?
C33 C34 C35 C36 5.5(3) . . . . ?
C42 C34 C35 C36 -169.7(4) . . . . ?
C42' C34 C35 C36 174.3(8) . . . . ?
C34 C35 C36 C37 -1.2(3) . . . . ?
C35 C36 C37 C32 -6.0(2) . . . . ?
C35 C36 C37 C3 -179.69(16) . . . . ?
C33 C32 C37 C36 8.7(2) . . . . ?
C31 C32 C37 C36 -168.23(13) . . . . ?
C33 C32 C37 C3 -177.35(14) . . . . ?
C31 C32 C37 C3 5.75(19) . . . . ?
C2 C3 C37 C36 159.62(13) . . . . ?
C4 C3 C37 C36 -14.2(2) . . . . ?
C2 C3 C37 C32 -13.96(18) . . . . ?
C4 C3 C37 C32 172.19(13) . . . . ?
C5 C4 C46 C47 158.18(13) . . . . ?
C3 C4 C46 C47 -14.3(2) . . . . ?
C5 C4 C46 C51 -13.55(19) . . . . ?
C3 C4 C46 C51 173.93(13) . . . . ?
C51 C46 C47 C48 -3.8(2) . . . . ?
C4 C46 C47 C48 -175.58(15) . . . . ?
C46 C47 C48 C49 0.5(3) . . . . ?
C47 C48 C49 C50 1.8(3) . . . . ?
C47 C48 C49 C58 173.8(2) . . . . ?
C47 C48 C49 C58' -158.1(4) . . . . ?
C50 C49 C58 C59 -126.4(3) . . . . ?
C48 C49 C58 C59 62.3(4) . . . . ?
C50 C49 C58 C61 116.2(3) . . . . ?
C48 C49 C58 C61 -55.1(3) . . . . ?
C50 C49 C58 C60 -3.9(5) . . . . ?
C48 C49 C58 C60 -175.2(4) . . . . ?
C50 C49 C58' C60' 172.1(6) . . . . ?
C48 C49 C58' C60' -27.2(9) . . . . ?
C50 C49 C58' C59' -64.3(6) . . . . ?
C48 C49 C58' C59' 96.4(6) . . . . ?
C50 C49 C58' C61' 60.3(10) . . . . ?
C48 C49 C58' C61' -139.0(8) . . . . ?
C48 C49 C50 C51 -0.6(3) . . . . ?
C58 C49 C50 C51 -171.9(2) . . . . ?
C58' C49 C50 C51 162.1(4) . . . . ?
C49 C50 C51 C46 -2.7(3) . . . . ?
C49 C50 C51 C52 171.93(17) . . . . ?
C47 C46 C51 C50 4.8(2) . . . . ?
C4 C46 C51 C50 176.97(14) . . . . ?
C47 C46 C51 C52 -169.91(13) . . . . ?
C4 C46 C51 C52 2.2(2) . . . . ?
C50 C51 C52 C53 11.2(2) . . . . ?
C46 C51 C52 C53 -174.23(13) . . . . ?
C50 C51 C52 C57 -166.22(15) . . . . ?
C46 C51 C52 C57 8.3(2) . . . . ?
C57 C52 C53 C54 0.1(2) . . . . ?
C51 C52 C53 C54 -177.34(13) . . . . ?
C52 C53 C54 C55 1.9(2) . . . . ?
C52 C53 C54 C62 -178.63(13) . . . . ?
C53 C54 C55 C56 -2.3(2) . . . . ?
C62 C54 C55 C56 178.24(13) . . . . ?
C54 C55 C56 C57 0.7(2) . . . . ?
C55 C56 C57 C52 1.4(2) . . . . ?
C55 C56 C57 C5 -174.72(12) . . . . ?
C53 C52 C57 C56 -1.75(19) . . . . ?
C51 C52 C57 C56 175.77(12) . . . . ?
C53 C52 C57 C5 174.55(12) . . . . ?
C51 C52 C57 C5 -7.93(19) . . . . ?
C4 C5 C57 C56 172.73(12) . . . . ?
C1 C5 C57 C56 -4.7(2) . . . . ?
C4 C5 C57 C52 -3.33(18) . . . . ?
C1 C5 C57 C52 179.23(12) . . . . ?
C53 C54 C62 C64 -74.7(2) . . . . ?
C55 C54 C62 C64 104.78(19) . . . . ?
C53 C54 C62 C63 46.04(18) . . . . ?
C55 C54 C62 C63 -134.51(15) . . . . ?
C53 C54 C62 C65 165.80(15) . . . . ?
C55 C54 C62 C65 -14.8(2) . . . . ?

_refine_diff_density_max         0.334
_refine_diff_density_min         -0.257
_refine_diff_density_rms         0.042


# start Validation Reply Form
_vrf_PLAT910_6b                  
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         13 Note  
RESPONSE: Theta min = 2.67 deg. The theta value of missing reflections is 
below 2.50 deg. These reflections are therefore excluded.
;
####################################################################### 
# 
# 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_5
_database_code_depnum_ccdc_archive 'CCDC 2214603'
loop_
_audit_author_name
_audit_author_address
'Nathalie Saffon'
;Institut de Chimie de Toulouse 
France
;
_audit_update_record             
;
2024-05-13 deposited with the CCDC.	2024-05-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C41 H28'
_chemical_formula_weight         520.63

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'

_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                   9.6243(3)
_cell_length_b                   11.6276(5)
_cell_length_c                   13.5153(6)
_cell_angle_alpha                90.8439(16)
_cell_angle_beta                 106.9556(14)
_cell_angle_gamma                109.2957(14)
_cell_volume                     1355.07(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    9949
_cell_measurement_theta_min      2.60
_cell_measurement_theta_max      28.25

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.276
_exptl_crystal_F_000             548
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.072
_shelx_estimated_absorpt_T_min   0.972
_shelx_estimated_absorpt_T_max   0.996
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7190
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   'SADABS (Bruker-AXS)'
_exptl_absorpt_special_details   
;
SADABS-2016/2 Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_diffrn_ambient_temperature      193(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker D8-Venture Photon III detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 768x1024
_diffrn_reflns_number            44286
_diffrn_reflns_av_unetI/netI     0.0219
_diffrn_reflns_av_R_equivalents  0.0354
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.183
_diffrn_reflns_theta_max         28.297
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.990
_reflns_number_total             6677
_reflns_number_gt                5655
_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       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT (Sheldrick 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0719P)²+0.3685P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     'dual space'
_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         6677
_refine_ls_number_parameters     370
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0558
_refine_ls_R_factor_gt           0.0478
_refine_ls_wR_factor_ref         0.1300
_refine_ls_wR_factor_gt          0.1234
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_restrained_S_all      1.053
_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
C1 C 0.31776(12) 0.25046(10) 0.68342(8) 0.0195(2) Uani 1 1 d . . . . .
C2 C 0.26733(13) 0.36103(10) 0.69035(8) 0.0204(2) Uani 1 1 d . . . . .
C3 C 0.38654(13) 0.45694(10) 0.75625(8) 0.0205(2) Uani 1 1 d . . . . .
C4 C 0.52085(12) 0.41703(10) 0.80003(8) 0.0200(2) Uani 1 1 d . . . . .
C5 C 0.48335(12) 0.29945(10) 0.76189(8) 0.0195(2) Uani 1 1 d . . . . .
C6 C 0.21446(12) 0.14049(10) 0.72162(9) 0.0223(2) Uani 1 1 d . . . . .
C7 C 0.21742(14) 0.15289(12) 0.82512(10) 0.0277(2) Uani 1 1 d . . . . .
H7 H 0.282424 0.227330 0.868966 0.033 Uiso 1 1 calc R U . . .
C8 C 0.12660(16) 0.05787(14) 0.86483(12) 0.0369(3) Uani 1 1 d . . . . .
H8 H 0.131182 0.067284 0.935776 0.044 Uiso 1 1 calc R U . . .
C9 C 0.02913(16) -0.05082(13) 0.80152(14) 0.0419(4) Uani 1 1 d . . . . .
H9 H -0.031777 -0.116338 0.829030 0.050 Uiso 1 1 calc R U . . .
C10 C 0.02167(15) -0.06265(12) 0.69842(13) 0.0383(3) Uani 1 1 d . . . . .
H10 H -0.046968 -0.135924 0.654172 0.046 Uiso 1 1 calc R U . . .
C11 C 0.11373(14) 0.03173(11) 0.65846(11) 0.0297(3) Uani 1 1 d . . . . .
H11 H 0.107880 0.021945 0.587280 0.036 Uiso 1 1 calc R U . . .
C12 C 0.33537(12) 0.22627(10) 0.57629(8) 0.0221(2) Uani 1 1 d . . . . .
C13 C 0.35892(14) 0.11989(12) 0.54761(9) 0.0292(3) Uani 1 1 d . . . . .
H13 H 0.355168 0.057597 0.592505 0.035 Uiso 1 1 calc R U . . .
C14 C 0.38777(16) 0.10396(14) 0.45429(10) 0.0368(3) Uani 1 1 d . . . . .
H14 H 0.400726 0.030063 0.435332 0.044 Uiso 1 1 calc R U . . .
C15 C 0.39777(16) 0.19427(16) 0.38894(10) 0.0398(3) Uani 1 1 d . . . . .
H15 H 0.418136 0.183185 0.325465 0.048 Uiso 1 1 calc R U . . .
C16 C 0.37780(16) 0.30107(14) 0.41697(10) 0.0368(3) Uani 1 1 d . . . . .
H16 H 0.386041 0.364278 0.372936 0.044 Uiso 1 1 calc R U . . .
C17 C 0.34572(14) 0.31684(12) 0.50914(9) 0.0283(3) Uani 1 1 d . . . . .
H17 H 0.330623 0.390260 0.526703 0.034 Uiso 1 1 calc R U . . .
C18 C 0.11888(13) 0.36955(10) 0.63924(8) 0.0219(2) Uani 1 1 d . . . . .
C19 C -0.00446(14) 0.27115(11) 0.57056(9) 0.0265(2) Uani 1 1 d . . . . .
H19 H 0.011931 0.197602 0.555180 0.032 Uiso 1 1 calc R U . . .
C20 C -0.14770(14) 0.28068(13) 0.52581(10) 0.0312(3) Uani 1 1 d . . . . .
H20 H -0.229459 0.213892 0.480081 0.037 Uiso 1 1 calc R U . . .
C21 C -0.17276(14) 0.38868(13) 0.54770(10) 0.0327(3) Uani 1 1 d . . . . .
H21 H -0.272313 0.394427 0.517977 0.039 Uiso 1 1 calc R U . . .
C22 C -0.05432(15) 0.48642(12) 0.61191(10) 0.0298(3) Uani 1 1 d . . . . .
H22 H -0.072969 0.559552 0.625144 0.036 Uiso 1 1 calc R U . . .
C23 C 0.09488(14) 0.48089(11) 0.65885(9) 0.0237(2) Uani 1 1 d . . . . .
C24 C 0.22333(14) 0.58508(11) 0.72434(9) 0.0242(2) Uani 1 1 d . . . . .
C25 C 0.20869(17) 0.70066(12) 0.73985(10) 0.0320(3) Uani 1 1 d . . . . .
H25 H 0.112539 0.710619 0.706400 0.038 Uiso 1 1 calc R U . . .
C26 C 0.32949(18) 0.79860(12) 0.80182(11) 0.0355(3) Uani 1 1 d . . . . .
H26 H 0.316467 0.875203 0.810610 0.043 Uiso 1 1 calc R U . . .
C27 C 0.47127(17) 0.78592(11) 0.85190(10) 0.0327(3) Uani 1 1 d . . . . .
H27 H 0.554130 0.853504 0.895890 0.039 Uiso 1 1 calc R U . . .
C28 C 0.49186(15) 0.67580(11) 0.83793(10) 0.0271(2) Uani 1 1 d . . . . .
H28 H 0.589443 0.668424 0.871797 0.032 Uiso 1 1 calc R U . . .
C29 C 0.36947(13) 0.57351(10) 0.77377(9) 0.0222(2) Uani 1 1 d . . . . .
C30 C 0.67456(12) 0.49154(10) 0.87460(8) 0.0206(2) Uani 1 1 d . . . . .
C31 C 0.79862(14) 0.54923(12) 0.83854(10) 0.0295(3) Uani 1 1 d . . . . .
H31 H 0.785507 0.540032 0.766077 0.035 Uiso 1 1 calc R U . . .
C32 C 0.94186(15) 0.62034(13) 0.90804(12) 0.0374(3) Uani 1 1 d . . . . .
H32 H 1.025761 0.660300 0.882750 0.045 Uiso 1 1 calc R U . . .
C33 C 0.96255(15) 0.63306(12) 1.01342(11) 0.0365(3) Uani 1 1 d . . . . .
H33 H 1.060601 0.681578 1.060651 0.044 Uiso 1 1 calc R U . . .
C34 C 0.84048(16) 0.57516(12) 1.05035(10) 0.0332(3) Uani 1 1 d . . . . .
H34 H 0.854688 0.583919 1.122990 0.040 Uiso 1 1 calc R U . . .
C35 C 0.69723(14) 0.50426(11) 0.98138(9) 0.0268(2) Uani 1 1 d . . . . .
H35 H 0.613966 0.464086 1.007184 0.032 Uiso 1 1 calc R U . . .
C36 C 0.58167(12) 0.22326(10) 0.79512(8) 0.0198(2) Uani 1 1 d . . . . .
C37 C 0.59044(13) 0.17553(11) 0.88998(9) 0.0241(2) Uani 1 1 d . . . . .
H37 H 0.533337 0.192188 0.931561 0.029 Uiso 1 1 calc R U . . .
C38 C 0.68127(14) 0.10416(11) 0.92445(10) 0.0284(3) Uani 1 1 d . . . . .
H38 H 0.685732 0.071980 0.989054 0.034 Uiso 1 1 calc R U . . .
C39 C 0.76536(14) 0.07987(11) 0.86467(10) 0.0296(3) Uani 1 1 d . . . . .
H39 H 0.825866 0.029534 0.887448 0.036 Uiso 1 1 calc R U . . .
C40 C 0.76130(14) 0.12890(12) 0.77174(10) 0.0300(3) Uani 1 1 d . . . . .
H40 H 0.820717 0.113558 0.731403 0.036 Uiso 1 1 calc R U . . .
C41 C 0.67045(13) 0.20062(11) 0.73718(9) 0.0263(2) Uani 1 1 d . . . . .
H41 H 0.668828 0.234525 0.673503 0.032 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.5273(14) . ?
C1 C12 1.5384(15) . ?
C1 C6 1.5391(15) . ?
C1 C5 1.5445(14) . ?
C2 C3 1.3720(15) . ?
C2 C18 1.4311(15) . ?
C3 C29 1.4424(15) . ?
C3 C4 1.4816(15) . ?
C4 C5 1.3453(15) . ?
C4 C30 1.4874(15) . ?
C5 C36 1.4832(14) . ?
C6 C11 1.3939(16) . ?
C6 C7 1.3952(17) . ?
C7 C8 1.3876(18) . ?
C7 H7 0.9500 . ?
C8 C9 1.388(2) . ?
C8 H8 0.9500 . ?
C9 C10 1.377(2) . ?
C9 H9 0.9500 . ?
C10 C11 1.3911(19) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C12 C17 1.3979(17) . ?
C12 C13 1.3979(16) . ?
C13 C14 1.3905(18) . ?
C13 H13 0.9500 . ?
C14 C15 1.379(2) . ?
C14 H14 0.9500 . ?
C15 C16 1.382(2) . ?
C15 H15 0.9500 . ?
C16 C17 1.3912(18) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 C19 1.4171(16) . ?
C18 C23 1.4223(16) . ?
C19 C20 1.3767(16) . ?
C19 H19 0.9500 . ?
C20 C21 1.398(2) . ?
C20 H20 0.9500 . ?
C21 C22 1.372(2) . ?
C21 H21 0.9500 . ?
C22 C23 1.4140(16) . ?
C22 H22 0.9500 . ?
C23 C24 1.4559(17) . ?
C24 C25 1.4157(16) . ?
C24 C29 1.4221(16) . ?
C25 C26 1.371(2) . ?
C25 H25 0.9500 . ?
C26 C27 1.393(2) . ?
C26 H26 0.9500 . ?
C27 C28 1.3773(17) . ?
C27 H27 0.9500 . ?
C28 C29 1.4149(16) . ?
C28 H28 0.9500 . ?
C30 C31 1.3903(16) . ?
C30 C35 1.3931(15) . ?
C31 C32 1.3910(18) . ?
C31 H31 0.9500 . ?
C32 C33 1.378(2) . ?
C32 H32 0.9500 . ?
C33 C34 1.383(2) . ?
C33 H33 0.9500 . ?
C34 C35 1.3878(17) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C36 C41 1.3947(15) . ?
C36 C37 1.3956(16) . ?
C37 C38 1.3869(16) . ?
C37 H37 0.9500 . ?
C38 C39 1.3833(18) . ?
C38 H38 0.9500 . ?
C39 C40 1.3824(19) . ?
C39 H39 0.9500 . ?
C40 C41 1.3904(17) . ?
C40 H40 0.9500 . ?
C41 H41 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C12 111.95(9) . . ?
C2 C1 C6 109.99(9) . . ?
C12 C1 C6 116.26(9) . . ?
C2 C1 C5 100.80(8) . . ?
C12 C1 C5 106.44(8) . . ?
C6 C1 C5 110.22(9) . . ?
C3 C2 C18 122.08(10) . . ?
C3 C2 C1 110.33(9) . . ?
C18 C2 C1 127.58(10) . . ?
C2 C3 C29 121.11(10) . . ?
C2 C3 C4 108.79(9) . . ?
C29 C3 C4 130.10(10) . . ?
C5 C4 C3 109.23(9) . . ?
C5 C4 C30 123.73(10) . . ?
C3 C4 C30 127.04(9) . . ?
C4 C5 C36 125.26(10) . . ?
C4 C5 C1 110.74(9) . . ?
C36 C5 C1 123.87(9) . . ?
C11 C6 C7 118.09(11) . . ?
C11 C6 C1 124.24(11) . . ?
C7 C6 C1 117.62(10) . . ?
C8 C7 C6 120.83(12) . . ?
C8 C7 H7 119.6 . . ?
C6 C7 H7 119.6 . . ?
C7 C8 C9 120.40(13) . . ?
C7 C8 H8 119.8 . . ?
C9 C8 H8 119.8 . . ?
C10 C9 C8 119.27(12) . . ?
C10 C9 H9 120.4 . . ?
C8 C9 H9 120.4 . . ?
C9 C10 C11 120.59(13) . . ?
C9 C10 H10 119.7 . . ?
C11 C10 H10 119.7 . . ?
C10 C11 C6 120.78(13) . . ?
C10 C11 H11 119.6 . . ?
C6 C11 H11 119.6 . . ?
C17 C12 C13 117.61(11) . . ?
C17 C12 C1 120.47(10) . . ?
C13 C12 C1 121.54(10) . . ?
C14 C13 C12 120.92(12) . . ?
C14 C13 H13 119.5 . . ?
C12 C13 H13 119.5 . . ?
C15 C14 C13 120.73(13) . . ?
C15 C14 H14 119.6 . . ?
C13 C14 H14 119.6 . . ?
C14 C15 C16 119.15(12) . . ?
C14 C15 H15 120.4 . . ?
C16 C15 H15 120.4 . . ?
C15 C16 C17 120.56(13) . . ?
C15 C16 H16 119.7 . . ?
C17 C16 H16 119.7 . . ?
C16 C17 C12 121.00(12) . . ?
C16 C17 H17 119.5 . . ?
C12 C17 H17 119.5 . . ?
C19 C18 C23 119.13(10) . . ?
C19 C18 C2 122.39(10) . . ?
C23 C18 C2 118.48(10) . . ?
C20 C19 C18 120.91(12) . . ?
C20 C19 H19 119.5 . . ?
C18 C19 H19 119.5 . . ?
C19 C20 C21 119.95(12) . . ?
C19 C20 H20 120.0 . . ?
C21 C20 H20 120.0 . . ?
C22 C21 C20 120.33(11) . . ?
C22 C21 H21 119.8 . . ?
C20 C21 H21 119.8 . . ?
C21 C22 C23 121.56(12) . . ?
C21 C22 H22 119.2 . . ?
C23 C22 H22 119.2 . . ?
C22 C23 C18 118.06(11) . . ?
C22 C23 C24 122.31(11) . . ?
C18 C23 C24 119.62(10) . . ?
C25 C24 C29 117.87(11) . . ?
C25 C24 C23 121.81(11) . . ?
C29 C24 C23 120.31(10) . . ?
C26 C25 C24 121.79(12) . . ?
C26 C25 H25 119.1 . . ?
C24 C25 H25 119.1 . . ?
C25 C26 C27 120.06(12) . . ?
C25 C26 H26 120.0 . . ?
C27 C26 H26 120.0 . . ?
C28 C27 C26 120.27(12) . . ?
C28 C27 H27 119.9 . . ?
C26 C27 H27 119.9 . . ?
C27 C28 C29 120.81(12) . . ?
C27 C28 H28 119.6 . . ?
C29 C28 H28 119.6 . . ?
C28 C29 C24 119.16(10) . . ?
C28 C29 C3 122.60(11) . . ?
C24 C29 C3 118.23(10) . . ?
C31 C30 C35 118.86(10) . . ?
C31 C30 C4 120.26(10) . . ?
C35 C30 C4 120.87(10) . . ?
C30 C31 C32 120.33(11) . . ?
C30 C31 H31 119.8 . . ?
C32 C31 H31 119.8 . . ?
C33 C32 C31 120.27(12) . . ?
C33 C32 H32 119.9 . . ?
C31 C32 H32 119.9 . . ?
C32 C33 C34 119.95(12) . . ?
C32 C33 H33 120.0 . . ?
C34 C33 H33 120.0 . . ?
C33 C34 C35 120.05(12) . . ?
C33 C34 H34 120.0 . . ?
C35 C34 H34 120.0 . . ?
C34 C35 C30 120.53(11) . . ?
C34 C35 H35 119.7 . . ?
C30 C35 H35 119.7 . . ?
C41 C36 C37 118.33(10) . . ?
C41 C36 C5 122.72(10) . . ?
C37 C36 C5 118.92(10) . . ?
C38 C37 C36 120.97(11) . . ?
C38 C37 H37 119.5 . . ?
C36 C37 H37 119.5 . . ?
C39 C38 C37 119.93(11) . . ?
C39 C38 H38 120.0 . . ?
C37 C38 H38 120.0 . . ?
C40 C39 C38 119.96(11) . . ?
C40 C39 H39 120.0 . . ?
C38 C39 H39 120.0 . . ?
C39 C40 C41 120.15(11) . . ?
C39 C40 H40 119.9 . . ?
C41 C40 H40 119.9 . . ?
C40 C41 C36 120.62(11) . . ?
C40 C41 H41 119.7 . . ?
C36 C41 H41 119.7 . . ?

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
C12 C1 C2 C3 -109.82(10) . . . . ?
C6 C1 C2 C3 119.32(10) . . . . ?
C5 C1 C2 C3 2.97(11) . . . . ?
C12 C1 C2 C18 71.11(14) . . . . ?
C6 C1 C2 C18 -59.75(14) . . . . ?
C5 C1 C2 C18 -176.09(10) . . . . ?
C18 C2 C3 C29 -2.63(17) . . . . ?
C1 C2 C3 C29 178.24(9) . . . . ?
C18 C2 C3 C4 177.29(10) . . . . ?
C1 C2 C3 C4 -1.84(12) . . . . ?
C2 C3 C4 C5 -0.33(13) . . . . ?
C29 C3 C4 C5 179.59(11) . . . . ?
C2 C3 C4 C30 179.83(10) . . . . ?
C29 C3 C4 C30 -0.25(18) . . . . ?
C3 C4 C5 C36 -173.73(10) . . . . ?
C30 C4 C5 C36 6.12(17) . . . . ?
C3 C4 C5 C1 2.33(12) . . . . ?
C30 C4 C5 C1 -177.82(10) . . . . ?
C2 C1 C5 C4 -3.21(11) . . . . ?
C12 C1 C5 C4 113.74(10) . . . . ?
C6 C1 C5 C4 -119.38(10) . . . . ?
C2 C1 C5 C36 172.92(10) . . . . ?
C12 C1 C5 C36 -70.14(12) . . . . ?
C6 C1 C5 C36 56.74(13) . . . . ?
C2 C1 C6 C11 114.78(12) . . . . ?
C12 C1 C6 C11 -13.76(15) . . . . ?
C5 C1 C6 C11 -134.96(11) . . . . ?
C2 C1 C6 C7 -62.40(12) . . . . ?
C12 C1 C6 C7 169.06(10) . . . . ?
C5 C1 C6 C7 47.86(13) . . . . ?
C11 C6 C7 C8 2.23(17) . . . . ?
C1 C6 C7 C8 179.59(10) . . . . ?
C6 C7 C8 C9 -1.00(19) . . . . ?
C7 C8 C9 C10 -1.0(2) . . . . ?
C8 C9 C10 C11 1.8(2) . . . . ?
C9 C10 C11 C6 -0.50(19) . . . . ?
C7 C6 C11 C10 -1.49(17) . . . . ?
C1 C6 C11 C10 -178.65(11) . . . . ?
C2 C1 C12 C17 16.50(14) . . . . ?
C6 C1 C12 C17 144.08(10) . . . . ?
C5 C1 C12 C17 -92.74(12) . . . . ?
C2 C1 C12 C13 -170.76(10) . . . . ?
C6 C1 C12 C13 -43.18(14) . . . . ?
C5 C1 C12 C13 80.00(13) . . . . ?
C17 C12 C13 C14 -1.55(18) . . . . ?
C1 C12 C13 C14 -174.49(11) . . . . ?
C12 C13 C14 C15 1.7(2) . . . . ?
C13 C14 C15 C16 -0.4(2) . . . . ?
C14 C15 C16 C17 -0.9(2) . . . . ?
C15 C16 C17 C12 1.0(2) . . . . ?
C13 C12 C17 C16 0.22(17) . . . . ?
C1 C12 C17 C16 173.24(11) . . . . ?
C3 C2 C18 C19 179.58(10) . . . . ?
C1 C2 C18 C19 -1.45(18) . . . . ?
C3 C2 C18 C23 -0.72(16) . . . . ?
C1 C2 C18 C23 178.24(10) . . . . ?
C23 C18 C19 C20 -2.24(17) . . . . ?
C2 C18 C19 C20 177.45(11) . . . . ?
C18 C19 C20 C21 0.21(19) . . . . ?
C19 C20 C21 C22 1.39(19) . . . . ?
C20 C21 C22 C23 -0.91(19) . . . . ?
C21 C22 C23 C18 -1.12(17) . . . . ?
C21 C22 C23 C24 177.87(11) . . . . ?
C19 C18 C23 C22 2.65(16) . . . . ?
C2 C18 C23 C22 -177.05(10) . . . . ?
C19 C18 C23 C24 -176.37(10) . . . . ?
C2 C18 C23 C24 3.93(16) . . . . ?
C22 C23 C24 C25 -3.83(17) . . . . ?
C18 C23 C24 C25 175.14(10) . . . . ?
C22 C23 C24 C29 177.13(10) . . . . ?
C18 C23 C24 C29 -3.90(16) . . . . ?
C29 C24 C25 C26 -1.18(18) . . . . ?
C23 C24 C25 C26 179.75(11) . . . . ?
C24 C25 C26 C27 -0.2(2) . . . . ?
C25 C26 C27 C28 1.2(2) . . . . ?
C26 C27 C28 C29 -0.76(19) . . . . ?
C27 C28 C29 C24 -0.69(17) . . . . ?
C27 C28 C29 C3 179.39(11) . . . . ?
C25 C24 C29 C28 1.62(16) . . . . ?
C23 C24 C29 C28 -179.30(10) . . . . ?
C25 C24 C29 C3 -178.46(10) . . . . ?
C23 C24 C29 C3 0.62(16) . . . . ?
C2 C3 C29 C28 -177.44(10) . . . . ?
C4 C3 C29 C28 2.65(18) . . . . ?
C2 C3 C29 C24 2.64(16) . . . . ?
C4 C3 C29 C24 -177.27(10) . . . . ?
C5 C4 C30 C31 82.75(15) . . . . ?
C3 C4 C30 C31 -97.42(14) . . . . ?
C5 C4 C30 C35 -96.87(14) . . . . ?
C3 C4 C30 C35 82.96(15) . . . . ?
C35 C30 C31 C32 -1.27(19) . . . . ?
C4 C30 C31 C32 179.10(12) . . . . ?
C30 C31 C32 C33 0.8(2) . . . . ?
C31 C32 C33 C34 -0.1(2) . . . . ?
C32 C33 C34 C35 0.0(2) . . . . ?
C33 C34 C35 C30 -0.5(2) . . . . ?
C31 C30 C35 C34 1.16(18) . . . . ?
C4 C30 C35 C34 -179.21(11) . . . . ?
C4 C5 C36 C41 -101.30(14) . . . . ?
C1 C5 C36 C41 83.14(14) . . . . ?
C4 C5 C36 C37 76.40(15) . . . . ?
C1 C5 C36 C37 -99.16(13) . . . . ?
C41 C36 C37 C38 -1.98(17) . . . . ?
C5 C36 C37 C38 -179.78(10) . . . . ?
C36 C37 C38 C39 0.29(18) . . . . ?
C37 C38 C39 C40 1.36(19) . . . . ?
C38 C39 C40 C41 -1.27(19) . . . . ?
C39 C40 C41 C36 -0.47(19) . . . . ?
C37 C36 C41 C40 2.07(17) . . . . ?
C5 C36 C41 C40 179.77(11) . . . . ?

_refine_diff_density_max         0.360
_refine_diff_density_min         -0.239
_refine_diff_density_rms         0.042

####################################################################### 
# 
# 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_1c
_database_code_depnum_ccdc_archive 'CCDC 2214600'
loop_
_audit_author_name
_audit_author_address
'Nathalie Saffon'
;Institut de Chimie de Toulouse 
France
;
_audit_update_record             
;
2024-05-13 deposited with the CCDC.	2024-05-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C47 H42'
_chemical_formula_weight         606.80

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   13.3948(6)
_cell_length_b                   14.7194(6)
_cell_length_c                   20.6475(9)
_cell_angle_alpha                100.057(2)
_cell_angle_beta                 93.842(2)
_cell_angle_gamma                115.215(2)
_cell_volume                     3580.5(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    9929
_cell_measurement_theta_min      3.41
_cell_measurement_theta_max      72.60

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.126
_exptl_crystal_F_000             1296
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.475
_shelx_estimated_absorpt_T_min   0.895
_shelx_estimated_absorpt_T_max   0.911
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6970
_exptl_absorpt_correction_T_max  0.7398
_exptl_absorpt_process_details   'SADABS (Bruker-AXS)'
_exptl_absorpt_special_details   
;
SADABS-2016/2 - Krause, L., Herbst-Irmer, R., Sheldrick G.M.
& Stalke D., J. Appl. Cryst. 48 (2015) 3-10
;
_diffrn_ambient_temperature      193(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Incoatec microfocus sealed tube'
_diffrn_measurement_device_type  'Bruker D8-Venture CMOs detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_reflns_number            71428
_diffrn_reflns_av_unetI/netI     0.0378
_diffrn_reflns_av_R_equivalents  0.0512
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         3.406
_diffrn_reflns_theta_max         72.847
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             14176
_reflns_number_gt                10406
_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       'Bruker APEX3 V2016.9-0'
_computing_cell_refinement       'Bruker SAINT V8.37A'
_computing_data_reduction        'Bruker SAINT V8.37A'
_computing_structure_solution    'SHELXT (Sheldrick 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0924P)²+0.7248P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     'dual space'
_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         14176
_refine_ls_number_parameters     859
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0819
_refine_ls_R_factor_gt           0.0586
_refine_ls_wR_factor_ref         0.1636
_refine_ls_wR_factor_gt          0.1470
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.003
_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
C1 C 0.83922(14) 0.70679(13) 0.51367(9) 0.0303(4) Uani 1 1 d . . . . .
C2 C 0.74129(14) 0.67820(14) 0.45722(9) 0.0308(4) Uani 1 1 d . . . . .
C3 C 0.68561(15) 0.57454(14) 0.43761(9) 0.0312(4) Uani 1 1 d . . . . .
C4 C 0.73128(14) 0.52660(14) 0.48101(9) 0.0313(4) Uani 1 1 d . . . . .
C5 C 0.81756(15) 0.60092(14) 0.52649(9) 0.0312(4) Uani 1 1 d . . . . .
C6 C 0.83818(15) 0.77556(14) 0.57876(9) 0.0319(4) Uani 1 1 d . . . . .
C7 C 0.73720(16) 0.75307(15) 0.60196(10) 0.0368(4) Uani 1 1 d . . . . .
H7 H 0.670899 0.697281 0.576671 0.044 Uiso 1 1 calc R U . . .
C8 C 0.73090(18) 0.80990(16) 0.66092(10) 0.0426(5) Uani 1 1 d . . . . .
H8 H 0.660397 0.793093 0.675129 0.051 Uiso 1 1 calc R U . . .
C9 C 0.82621(19) 0.89138(16) 0.69982(10) 0.0439(5) Uani 1 1 d . . . . .
C10 C 0.92653(19) 0.91215(17) 0.67747(11) 0.0507(5) Uani 1 1 d . . . . .
H10 H 0.993015 0.966994 0.703283 0.061 Uiso 1 1 calc R U . . .
C11 C 0.93323(17) 0.85519(16) 0.61826(10) 0.0436(5) Uani 1 1 d . . . . .
H11 H 1.004031 0.871082 0.604654 0.052 Uiso 1 1 calc R U . . .
C12 C 0.8190(3) 0.9536(2) 0.76418(12) 0.0654(7) Uani 1 1 d . . . . .
H12A H 0.894446 0.998651 0.788662 0.098 Uiso 1 1 calc R U . . .
H12B H 0.775858 0.906845 0.791324 0.098 Uiso 1 1 calc R U . . .
H12C H 0.781991 0.995540 0.754302 0.098 Uiso 1 1 calc R U . . .
C13 C 0.94438(14) 0.75490(14) 0.48143(9) 0.0309(4) Uani 1 1 d . . . . .
C14 C 0.99566(16) 0.69684(15) 0.45241(9) 0.0357(4) Uani 1 1 d . . . . .
H14 H 0.968730 0.626858 0.455284 0.043 Uiso 1 1 calc R U . . .
C15 C 1.08538(17) 0.73954(16) 0.41938(10) 0.0416(5) Uani 1 1 d . . . . .
H15 H 1.119972 0.698645 0.400999 0.050 Uiso 1 1 calc R U . . .
C16 C 1.12587(16) 0.84068(16) 0.41253(10) 0.0398(4) Uani 1 1 d . . . . .
C17 C 1.07313(16) 0.89764(15) 0.43964(10) 0.0403(4) Uani 1 1 d . . . . .
H17 H 1.097690 0.966428 0.434555 0.048 Uiso 1 1 calc R U . . .
C18 C 0.98532(16) 0.85643(14) 0.47402(10) 0.0372(4) Uani 1 1 d . . . . .
H18 H 0.952038 0.898130 0.493055 0.045 Uiso 1 1 calc R U . . .
C19 C 1.2239(2) 0.8871(2) 0.37701(13) 0.0595(6) Uani 1 1 d . . . . .
H19A H 1.293077 0.903101 0.405847 0.089 Uiso 1 1 calc R U . . .
H19B H 1.227184 0.950471 0.366231 0.089 Uiso 1 1 calc R U . . .
H19C H 1.215117 0.837892 0.335825 0.089 Uiso 1 1 calc R U . . .
C20 C 0.73002(15) 0.75462(14) 0.42321(9) 0.0317(4) Uani 1 1 d . . . . .
C21 C 0.73844(16) 0.84833(14) 0.45812(9) 0.0354(4) Uani 1 1 d . . . . .
H21 H 0.745580 0.861795 0.505327 0.043 Uiso 1 1 calc R U . . .
C22 C 0.73658(17) 0.92229(15) 0.42525(10) 0.0403(4) Uani 1 1 d . . . . .
H22 H 0.744058 0.985990 0.450450 0.048 Uiso 1 1 calc R U . . .
C23 C 0.72404(18) 0.90504(16) 0.35642(10) 0.0417(5) Uani 1 1 d . . . . .
C24 C 0.71152(19) 0.81055(17) 0.32130(10) 0.0460(5) Uani 1 1 d . . . . .
H24 H 0.700092 0.795833 0.273986 0.055 Uiso 1 1 calc R U . . .
C25 C 0.71536(18) 0.73711(16) 0.35393(10) 0.0404(4) Uani 1 1 d . . . . .
H25 H 0.707844 0.673518 0.328527 0.048 Uiso 1 1 calc R U . . .
C26 C 0.7220(2) 0.9852(2) 0.32048(12) 0.0575(6) Uani 1 1 d . . . . .
H26A H 0.740224 1.049271 0.353021 0.086 Uiso 1 1 calc R U . . .
H26B H 0.647292 0.960289 0.295058 0.086 Uiso 1 1 calc R U . . .
H26C H 0.777043 0.998182 0.290021 0.086 Uiso 1 1 calc R U . . .
C27 C 0.59898(15) 0.51288(13) 0.37795(9) 0.0319(4) Uani 1 1 d . . . . .
C28 C 0.49121(16) 0.50326(15) 0.37419(10) 0.0365(4) Uani 1 1 d . . . . .
H28 H 0.470525 0.536599 0.410769 0.044 Uiso 1 1 calc R U . . .
C29 C 0.41305(17) 0.44508(16) 0.31716(11) 0.0424(5) Uani 1 1 d . . . . .
H29 H 0.338840 0.437497 0.316001 0.051 Uiso 1 1 calc R U . . .
C30 C 0.44077(19) 0.39822(16) 0.26234(10) 0.0446(5) Uani 1 1 d . . . . .
C31 C 0.5486(2) 0.40747(17) 0.26624(11) 0.0479(5) Uani 1 1 d . . . . .
H31 H 0.569615 0.375621 0.229094 0.057 Uiso 1 1 calc R U . . .
C32 C 0.62600(17) 0.46243(16) 0.32349(10) 0.0428(5) Uani 1 1 d . . . . .
H32 H 0.698610 0.465819 0.325678 0.051 Uiso 1 1 calc R U . . .
C33 C 0.3551(2) 0.3382(2) 0.20002(13) 0.0696(8) Uani 1 1 d . . . . .
H33A H 0.388988 0.357466 0.160844 0.104 Uiso 1 1 calc R U . . .
H33B H 0.291274 0.354144 0.202368 0.104 Uiso 1 1 calc R U . . .
H33C H 0.329590 0.264226 0.196534 0.104 Uiso 1 1 calc R U . . .
C34 C 0.68645(15) 0.41329(14) 0.47101(9) 0.0318(4) Uani 1 1 d . . . . .
C35 C 0.57214(15) 0.35083(14) 0.46426(9) 0.0340(4) Uani 1 1 d . . . . .
H35 H 0.522474 0.381529 0.467271 0.041 Uiso 1 1 calc R U . . .
C36 C 0.52964(15) 0.24489(14) 0.45327(9) 0.0353(4) Uani 1 1 d . . . . .
H36 H 0.451302 0.204041 0.449153 0.042 Uiso 1 1 calc R U . . .
C37 C 0.59937(17) 0.19720(14) 0.44814(9) 0.0354(4) Uani 1 1 d . . . . .
C38 C 0.71325(17) 0.25903(15) 0.45500(10) 0.0389(4) Uani 1 1 d . . . . .
H38 H 0.762626 0.228017 0.451846 0.047 Uiso 1 1 calc R U . . .
C39 C 0.75645(16) 0.36540(15) 0.46639(10) 0.0368(4) Uani 1 1 d . . . . .
H39 H 0.834912 0.406147 0.471117 0.044 Uiso 1 1 calc R U . . .
C40 C 0.5519(2) 0.08167(16) 0.43515(12) 0.0513(5) Uani 1 1 d . . . . .
H40A H 0.541342 0.053305 0.387216 0.077 Uiso 1 1 calc R U . . .
H40B H 0.479867 0.053593 0.451038 0.077 Uiso 1 1 calc R U . . .
H40C H 0.603747 0.062888 0.458742 0.077 Uiso 1 1 calc R U . . .
C41 C 0.87818(15) 0.58445(14) 0.58206(9) 0.0324(4) Uani 1 1 d . . . . .
C42 C 0.82007(16) 0.50846(14) 0.61621(10) 0.0359(4) Uani 1 1 d . . . . .
H42 H 0.740915 0.472280 0.605751 0.043 Uiso 1 1 calc R U . . .
C43 C 0.87503(18) 0.48484(15) 0.66473(10) 0.0401(4) Uani 1 1 d . . . . .
H43 H 0.833016 0.433711 0.687513 0.048 Uiso 1 1 calc R U . . .
C44 C 0.99105(18) 0.53481(16) 0.68077(10) 0.0410(5) Uani 1 1 d . . . . .
C45 C 1.04808(17) 0.61401(18) 0.64999(10) 0.0450(5) Uani 1 1 d . . . . .
H45 H 1.126930 0.651955 0.661862 0.054 Uiso 1 1 calc R U . . .
C46 C 0.99306(17) 0.63947(16) 0.60220(10) 0.0412(4) Uani 1 1 d . . . . .
H46 H 1.034639 0.695511 0.582907 0.049 Uiso 1 1 calc R U . . .
C47 C 1.0512(2) 0.4999(2) 0.72779(12) 0.0561(6) Uani 1 1 d . . . . .
H47A H 1.066491 0.445602 0.702584 0.084 Uiso 1 1 calc R U . . .
H47B H 1.004339 0.473068 0.760975 0.084 Uiso 1 1 calc R U . . .
H47C H 1.121838 0.558414 0.750360 0.084 Uiso 1 1 calc R U . . .
C48 C 0.36920(15) 0.74648(13) 0.04635(9) 0.0310(4) Uani 1 1 d . . . . .
C49 C 0.33319(15) 0.67836(14) -0.02460(9) 0.0330(4) Uani 1 1 d . . . . .
C50 C 0.26794(15) 0.58027(14) -0.02264(9) 0.0334(4) Uani 1 1 d . . . . .
C51 C 0.25845(16) 0.57221(14) 0.04758(9) 0.0330(4) Uani 1 1 d . . . . .
C52 C 0.31765(16) 0.66669(14) 0.08806(9) 0.0323(4) Uani 1 1 d . . . . .
C53 C 0.49634(16) 0.79848(14) 0.06920(9) 0.0333(4) Uani 1 1 d . . . . .
C54 C 0.55282(18) 0.73857(16) 0.05659(11) 0.0432(5) Uani 1 1 d . . . . .
H54 H 0.513636 0.670259 0.030313 0.052 Uiso 1 1 calc R U . . .
C55 C 0.66498(19) 0.77641(18) 0.08153(12) 0.0498(5) Uani 1 1 d . . . . .
H55 H 0.701328 0.733590 0.072327 0.060 Uiso 1 1 calc R U . . .
C56 C 0.72504(17) 0.87587(17) 0.11974(11) 0.0442(5) Uani 1 1 d . . . . .
C57 C 0.66936(18) 0.93541(16) 0.13223(10) 0.0447(5) Uani 1 1 d . . . . .
H57 H 0.709100 1.004031 0.157970 0.054 Uiso 1 1 calc R U . . .
C58 C 0.55618(16) 0.89750(15) 0.10806(9) 0.0375(4) Uani 1 1 d . . . . .
H58 H 0.519642 0.939927 0.118302 0.045 Uiso 1 1 calc R U . . .
C59 C 0.8472(2) 0.9158(2) 0.14733(14) 0.0619(7) Uani 1 1 d . . . . .
H59A H 0.878590 0.989423 0.168168 0.093 Uiso 1 1 calc R U . . .
H59B H 0.887698 0.905777 0.111068 0.093 Uiso 1 1 calc R U . . .
H59C H 0.854577 0.878169 0.180638 0.093 Uiso 1 1 calc R U . . .
C60 C 0.31274(15) 0.81824(14) 0.04648(9) 0.0324(4) Uani 1 1 d . . . . .
C61 C 0.36025(17) 0.90819(15) 0.02335(10) 0.0376(4) Uani 1 1 d . . . . .
H61 H 0.431420 0.928228 0.009594 0.045 Uiso 1 1 calc R U . . .
C62 C 0.30563(19) 0.96930(16) 0.01997(10) 0.0428(5) Uani 1 1 d . . . . .
H62 H 0.340339 1.030666 0.004237 0.051 Uiso 1 1 calc R U . . .
C63 C 0.20172(19) 0.94259(18) 0.03905(10) 0.0453(5) Uani 1 1 d . . . . .
C64 C 0.15178(19) 0.85096(19) 0.05969(12) 0.0517(6) Uani 1 1 d . . . . .
H64 H 0.079210 0.829632 0.071575 0.062 Uiso 1 1 calc R U . . .
C65 C 0.20629(18) 0.79018(17) 0.06320(11) 0.0452(5) Uani 1 1 d . . . . .
H65 H 0.170122 0.727590 0.077399 0.054 Uiso 1 1 calc R U . . .
C66 C 0.1444(3) 1.0112(2) 0.03733(14) 0.0673(7) Uani 1 1 d . . . . .
H66A H 0.173770 1.066710 0.077653 0.101 Uiso 1 1 calc R U . . .
H66B H 0.063753 0.970457 0.035221 0.101 Uiso 1 1 calc R U . . .
H66C H 0.158376 1.040894 -0.001997 0.101 Uiso 1 1 calc R U . . .
C67 C 0.35685(17) 0.72404(14) -0.08394(9) 0.0354(4) Uani 1 1 d . . . . .
C68 C 0.46474(18) 0.78025(17) -0.09515(10) 0.0442(5) Uani 1 1 d . . . . .
H68 H 0.526241 0.787589 -0.065325 0.053 Uiso 1 1 calc R U . . .
C69 C 0.4842(2) 0.82597(17) -0.14935(11) 0.0506(5) Uani 1 1 d . . . . .
H69 H 0.558980 0.864564 -0.155686 0.061 Uiso 1 1 calc R U . . .
C70 C 0.3979(2) 0.81677(17) -0.19408(11) 0.0518(6) Uani 1 1 d . . . . .
C71 C 0.2905(2) 0.7620(2) -0.18241(12) 0.0594(6) Uani 1 1 d . . . . .
H71 H 0.229363 0.755569 -0.212159 0.071 Uiso 1 1 calc R U . . .
C72 C 0.2695(2) 0.71619(18) -0.12834(11) 0.0500(5) Uani 1 1 d . . . . .
H72 H 0.194577 0.679063 -0.121623 0.060 Uiso 1 1 calc R U . . .
C73 C 0.4204(3) 0.8639(2) -0.25467(14) 0.0792(9) Uani 1 1 d . . . . .
H73A H 0.440144 0.821133 -0.288253 0.119 Uiso 1 1 calc R U . . .
H73B H 0.482324 0.933485 -0.241431 0.119 Uiso 1 1 calc R U . . .
H73C H 0.353248 0.867339 -0.273386 0.119 Uiso 1 1 calc R U . . .
C74 C 0.21182(16) 0.49228(14) -0.08111(9) 0.0337(4) Uani 1 1 d . . . . .
C75 C 0.27301(17) 0.47084(16) -0.12802(10) 0.0415(5) Uani 1 1 d . . . . .
H75 H 0.351393 0.512623 -0.122294 0.050 Uiso 1 1 calc R U . . .
C76 C 0.22126(18) 0.38928(17) -0.18308(10) 0.0454(5) Uani 1 1 d . . . . .
H76 H 0.264992 0.375799 -0.214288 0.054 Uiso 1 1 calc R U . . .
C77 C 0.10704(18) 0.32707(15) -0.19347(10) 0.0399(4) Uani 1 1 d . . . . .
C78 C 0.04644(17) 0.34867(16) -0.14660(10) 0.0414(5) Uani 1 1 d . . . . .
H78 H -0.032026 0.307101 -0.152618 0.050 Uiso 1 1 calc R U . . .
C79 C 0.09736(17) 0.42946(16) -0.09108(10) 0.0395(4) Uani 1 1 d . . . . .
H79 H 0.053613 0.441993 -0.059552 0.047 Uiso 1 1 calc R U . . .
C80 C 0.0501(2) 0.24046(18) -0.25449(11) 0.0543(6) Uani 1 1 d . . . . .
H80A H 0.054066 0.269144 -0.294184 0.081 Uiso 1 1 calc R U . . .
H80B H -0.028331 0.200194 -0.250488 0.081 Uiso 1 1 calc R U . . .
H80C H 0.087643 0.195770 -0.258444 0.081 Uiso 1 1 calc R U . . .
C81 C 0.19400(16) 0.47459(14) 0.06816(9) 0.0342(4) Uani 1 1 d . . . . .
C82 C 0.20181(18) 0.38464(15) 0.04203(10) 0.0404(4) Uani 1 1 d . . . . .
H82 H 0.249196 0.384984 0.009737 0.048 Uiso 1 1 calc R U . . .
C83 C 0.1414(2) 0.29437(16) 0.06244(11) 0.0467(5) Uani 1 1 d . . . . .
H83 H 0.148322 0.233955 0.043891 0.056 Uiso 1 1 calc R U . . .
C84 C 0.07126(19) 0.29031(16) 0.10916(11) 0.0468(5) Uani 1 1 d . . . . .
C85 C 0.06360(18) 0.38024(17) 0.13544(11) 0.0468(5) Uani 1 1 d . . . . .
H85 H 0.016870 0.379798 0.168148 0.056 Uiso 1 1 calc R U . . .
C86 C 0.12267(17) 0.47048(15) 0.11494(10) 0.0403(4) Uani 1 1 d . . . . .
H86 H 0.114516 0.530436 0.132988 0.048 Uiso 1 1 calc R U . . .
C87 C 0.0054(3) 0.1921(2) 0.13174(16) 0.0714(8) Uani 1 1 d . . . . .
H87A H -0.073743 0.163622 0.112882 0.107 Uiso 1 1 calc R U . . .
H87B H 0.013743 0.207121 0.180487 0.107 Uiso 1 1 calc R U . . .
H87C H 0.033559 0.141830 0.116487 0.107 Uiso 1 1 calc R U . . .
C88 C 0.34692(15) 0.69441(14) 0.16150(9) 0.0329(4) Uani 1 1 d . . . . .
C89 C 0.37362(19) 0.63166(16) 0.19512(10) 0.0441(5) Uani 1 1 d . . . . .
H89 H 0.371010 0.569544 0.170588 0.053 Uiso 1 1 calc R U . . .
C90 C 0.4038(2) 0.65804(17) 0.26350(11) 0.0478(5) Uani 1 1 d . . . . .
H90 H 0.421230 0.613300 0.284929 0.057 Uiso 1 1 calc R U . . .
C91 C 0.40950(16) 0.74751(15) 0.30162(9) 0.0383(4) Uani 1 1 d . . . . .
C92 C 0.38743(17) 0.81235(16) 0.26831(10) 0.0395(4) Uani 1 1 d . . . . .
H92 H 0.393764 0.875937 0.292958 0.047 Uiso 1 1 calc R U . . .
C93 C 0.35627(17) 0.78647(15) 0.19969(9) 0.0378(4) Uani 1 1 d . . . . .
H93 H 0.341002 0.832356 0.178317 0.045 Uiso 1 1 calc R U . . .
C94 C 0.43775(19) 0.77190(18) 0.37652(10) 0.0485(5) Uani 1 1 d . . . . .
H94A H 0.473560 0.846787 0.393591 0.073 Uiso 1 1 calc R U . . .
H94B H 0.488906 0.743948 0.389132 0.073 Uiso 1 1 calc R U . . .
H94C H 0.369130 0.740824 0.395510 0.073 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C5 1.534(2) . ?
C1 C13 1.539(2) . ?
C1 C6 1.540(2) . ?
C1 C2 1.552(2) . ?
C2 C3 1.350(3) . ?
C2 C20 1.479(2) . ?
C3 C4 1.480(2) . ?
C3 C27 1.486(2) . ?
C4 C5 1.354(2) . ?
C4 C34 1.482(2) . ?
C5 C41 1.475(2) . ?
C6 C11 1.384(3) . ?
C6 C7 1.389(3) . ?
C7 C8 1.381(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.391(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.376(3) . ?
C9 C12 1.510(3) . ?
C10 C11 1.388(3) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.392(3) . ?
C13 C18 1.397(3) . ?
C14 C15 1.386(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.388(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.382(3) . ?
C16 C19 1.506(3) . ?
C17 C18 1.382(3) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C25 1.393(3) . ?
C20 C21 1.394(3) . ?
C21 C22 1.387(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.385(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.386(3) . ?
C23 C26 1.508(3) . ?
C24 C25 1.387(3) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.384(3) . ?
C27 C32 1.392(3) . ?
C28 C29 1.391(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.377(3) . ?
C29 H29 0.9500 . ?
C30 C31 1.388(3) . ?
C30 C33 1.515(3) . ?
C31 C32 1.383(3) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C35 1.392(2) . ?
C34 C39 1.392(3) . ?
C35 C36 1.382(3) . ?
C35 H35 0.9500 . ?
C36 C37 1.386(3) . ?
C36 H36 0.9500 . ?
C37 C38 1.385(3) . ?
C37 C40 1.505(3) . ?
C38 C39 1.387(3) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C46 1.390(3) . ?
C41 C42 1.401(3) . ?
C42 C43 1.381(3) . ?
C42 H42 0.9500 . ?
C43 C44 1.392(3) . ?
C43 H43 0.9500 . ?
C44 C45 1.383(3) . ?
C44 C47 1.509(3) . ?
C45 C46 1.387(3) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 C52 1.530(2) . ?
C48 C53 1.538(3) . ?
C48 C49 1.538(2) . ?
C48 C60 1.539(3) . ?
C49 C50 1.342(3) . ?
C49 C67 1.487(2) . ?
C50 C74 1.484(2) . ?
C50 C51 1.485(2) . ?
C51 C52 1.352(3) . ?
C51 C81 1.482(2) . ?
C52 C88 1.479(2) . ?
C53 C58 1.386(3) . ?
C53 C54 1.390(3) . ?
C54 C55 1.384(3) . ?
C54 H54 0.9500 . ?
C55 C56 1.386(3) . ?
C55 H55 0.9500 . ?
C56 C57 1.376(3) . ?
C56 C59 1.512(3) . ?
C57 C58 1.393(3) . ?
C57 H57 0.9500 . ?
C58 H58 0.9500 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 C61 1.389(3) . ?
C60 C65 1.392(3) . ?
C61 C62 1.387(3) . ?
C61 H61 0.9500 . ?
C62 C63 1.381(3) . ?
C62 H62 0.9500 . ?
C63 C64 1.385(3) . ?
C63 C66 1.510(3) . ?
C64 C65 1.382(3) . ?
C64 H64 0.9500 . ?
C65 H65 0.9500 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 C68 1.385(3) . ?
C67 C72 1.388(3) . ?
C68 C69 1.388(3) . ?
C68 H68 0.9500 . ?
C69 C70 1.374(4) . ?
C69 H69 0.9500 . ?
C70 C71 1.379(4) . ?
C70 C73 1.521(3) . ?
C71 C72 1.387(3) . ?
C71 H71 0.9500 . ?
C72 H72 0.9500 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 C75 1.389(3) . ?
C74 C79 1.390(3) . ?
C75 C76 1.387(3) . ?
C75 H75 0.9500 . ?
C76 C77 1.385(3) . ?
C76 H76 0.9500 . ?
C77 C78 1.384(3) . ?
C77 C80 1.509(3) . ?
C78 C79 1.386(3) . ?
C78 H78 0.9500 . ?
C79 H79 0.9500 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C81 C82 1.390(3) . ?
C81 C86 1.394(3) . ?
C82 C83 1.387(3) . ?
C82 H82 0.9500 . ?
C83 C84 1.382(3) . ?
C83 H83 0.9500 . ?
C84 C85 1.389(3) . ?
C84 C87 1.514(3) . ?
C85 C86 1.384(3) . ?
C85 H85 0.9500 . ?
C86 H86 0.9500 . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C88 C89 1.391(3) . ?
C88 C93 1.394(3) . ?
C89 C90 1.381(3) . ?
C89 H89 0.9500 . ?
C90 C91 1.380(3) . ?
C90 H90 0.9500 . ?
C91 C92 1.383(3) . ?
C91 C94 1.509(3) . ?
C92 C93 1.387(3) . ?
C92 H92 0.9500 . ?
C93 H93 0.9500 . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 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
C5 C1 C13 112.88(14) . . ?
C5 C1 C6 108.68(14) . . ?
C13 C1 C6 114.34(14) . . ?
C5 C1 C2 101.93(14) . . ?
C13 C1 C2 103.92(14) . . ?
C6 C1 C2 114.45(14) . . ?
C3 C2 C20 127.19(17) . . ?
C3 C2 C1 108.69(15) . . ?
C20 C2 C1 122.94(15) . . ?
C2 C3 C4 109.94(16) . . ?
C2 C3 C27 127.49(17) . . ?
C4 C3 C27 122.30(16) . . ?
C5 C4 C3 109.71(16) . . ?
C5 C4 C34 128.35(17) . . ?
C3 C4 C34 121.91(16) . . ?
C4 C5 C41 125.96(17) . . ?
C4 C5 C1 109.30(15) . . ?
C41 C5 C1 124.67(16) . . ?
C11 C6 C7 117.33(18) . . ?
C11 C6 C1 123.93(17) . . ?
C7 C6 C1 118.62(16) . . ?
C8 C7 C6 121.56(18) . . ?
C8 C7 H7 119.2 . . ?
C6 C7 H7 119.2 . . ?
C7 C8 C9 121.00(19) . . ?
C7 C8 H8 119.5 . . ?
C9 C8 H8 119.5 . . ?
C10 C9 C8 117.35(19) . . ?
C10 C9 C12 121.8(2) . . ?
C8 C9 C12 120.9(2) . . ?
C9 C10 C11 121.8(2) . . ?
C9 C10 H10 119.1 . . ?
C11 C10 H10 119.1 . . ?
C6 C11 C10 120.9(2) . . ?
C6 C11 H11 119.6 . . ?
C10 C11 H11 119.6 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 C18 117.04(17) . . ?
C14 C13 C1 121.79(16) . . ?
C18 C13 C1 120.84(16) . . ?
C15 C14 C13 121.03(18) . . ?
C15 C14 H14 119.5 . . ?
C13 C14 H14 119.5 . . ?
C14 C15 C16 121.52(18) . . ?
C14 C15 H15 119.2 . . ?
C16 C15 H15 119.2 . . ?
C17 C16 C15 117.59(18) . . ?
C17 C16 C19 121.0(2) . . ?
C15 C16 C19 121.4(2) . . ?
C16 C17 C18 121.24(19) . . ?
C16 C17 H17 119.4 . . ?
C18 C17 H17 119.4 . . ?
C17 C18 C13 121.53(18) . . ?
C17 C18 H18 119.2 . . ?
C13 C18 H18 119.2 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C25 C20 C21 117.06(17) . . ?
C25 C20 C2 120.54(17) . . ?
C21 C20 C2 122.34(16) . . ?
C22 C21 C20 121.29(18) . . ?
C22 C21 H21 119.4 . . ?
C20 C21 H21 119.4 . . ?
C23 C22 C21 121.27(19) . . ?
C23 C22 H22 119.4 . . ?
C21 C22 H22 119.4 . . ?
C22 C23 C24 117.71(18) . . ?
C22 C23 C26 121.5(2) . . ?
C24 C23 C26 120.8(2) . . ?
C23 C24 C25 121.23(19) . . ?
C23 C24 H24 119.4 . . ?
C25 C24 H24 119.4 . . ?
C24 C25 C20 121.37(19) . . ?
C24 C25 H25 119.3 . . ?
C20 C25 H25 119.3 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 C32 118.15(17) . . ?
C28 C27 C3 122.43(17) . . ?
C32 C27 C3 119.42(17) . . ?
C27 C28 C29 120.39(19) . . ?
C27 C28 H28 119.8 . . ?
C29 C28 H28 119.8 . . ?
C30 C29 C28 121.52(19) . . ?
C30 C29 H29 119.2 . . ?
C28 C29 H29 119.2 . . ?
C29 C30 C31 118.05(18) . . ?
C29 C30 C33 120.5(2) . . ?
C31 C30 C33 121.5(2) . . ?
C32 C31 C30 120.9(2) . . ?
C32 C31 H31 119.6 . . ?
C30 C31 H31 119.6 . . ?
C31 C32 C27 120.9(2) . . ?
C31 C32 H32 119.5 . . ?
C27 C32 H32 119.5 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C35 C34 C39 117.70(17) . . ?
C35 C34 C4 120.88(17) . . ?
C39 C34 C4 121.40(16) . . ?
C36 C35 C34 121.12(18) . . ?
C36 C35 H35 119.4 . . ?
C34 C35 H35 119.4 . . ?
C35 C36 C37 121.13(17) . . ?
C35 C36 H36 119.4 . . ?
C37 C36 H36 119.4 . . ?
C38 C37 C36 117.99(17) . . ?
C38 C37 C40 121.37(19) . . ?
C36 C37 C40 120.64(18) . . ?
C37 C38 C39 121.14(18) . . ?
C37 C38 H38 119.4 . . ?
C39 C38 H38 119.4 . . ?
C38 C39 C34 120.91(18) . . ?
C38 C39 H39 119.5 . . ?
C34 C39 H39 119.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C46 C41 C42 116.81(17) . . ?
C46 C41 C5 123.25(17) . . ?
C42 C41 C5 119.92(17) . . ?
C43 C42 C41 121.61(18) . . ?
C43 C42 H42 119.2 . . ?
C41 C42 H42 119.2 . . ?
C42 C43 C44 121.00(19) . . ?
C42 C43 H43 119.5 . . ?
C44 C43 H43 119.5 . . ?
C45 C44 C43 117.42(18) . . ?
C45 C44 C47 121.9(2) . . ?
C43 C44 C47 120.6(2) . . ?
C44 C45 C46 121.66(19) . . ?
C44 C45 H45 119.2 . . ?
C46 C45 H45 119.2 . . ?
C45 C46 C41 121.17(19) . . ?
C45 C46 H46 119.4 . . ?
C41 C46 H46 119.4 . . ?
C44 C47 H47A 109.5 . . ?
C44 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C44 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C52 C48 C53 106.97(15) . . ?
C52 C48 C49 101.70(14) . . ?
C53 C48 C49 113.28(15) . . ?
C52 C48 C60 112.44(15) . . ?
C53 C48 C60 116.66(15) . . ?
C49 C48 C60 104.87(14) . . ?
C50 C49 C67 128.36(17) . . ?
C50 C49 C48 109.63(16) . . ?
C67 C49 C48 121.37(16) . . ?
C49 C50 C74 125.97(17) . . ?
C49 C50 C51 109.67(16) . . ?
C74 C50 C51 124.36(16) . . ?
C52 C51 C81 126.75(17) . . ?
C52 C51 C50 109.10(16) . . ?
C81 C51 C50 124.15(16) . . ?
C51 C52 C88 128.53(17) . . ?
C51 C52 C48 109.79(16) . . ?
C88 C52 C48 121.12(16) . . ?
C58 C53 C54 117.62(19) . . ?
C58 C53 C48 124.16(17) . . ?
C54 C53 C48 117.80(17) . . ?
C55 C54 C53 121.3(2) . . ?
C55 C54 H54 119.3 . . ?
C53 C54 H54 119.3 . . ?
C54 C55 C56 121.0(2) . . ?
C54 C55 H55 119.5 . . ?
C56 C55 H55 119.5 . . ?
C57 C56 C55 117.8(2) . . ?
C57 C56 C59 121.8(2) . . ?
C55 C56 C59 120.4(2) . . ?
C56 C57 C58 121.6(2) . . ?
C56 C57 H57 119.2 . . ?
C58 C57 H57 119.2 . . ?
C53 C58 C57 120.65(19) . . ?
C53 C58 H58 119.7 . . ?
C57 C58 H58 119.7 . . ?
C56 C59 H59A 109.5 . . ?
C56 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C56 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C61 C60 C65 116.98(18) . . ?
C61 C60 C48 121.59(17) . . ?
C65 C60 C48 121.09(16) . . ?
C62 C61 C60 121.20(19) . . ?
C62 C61 H61 119.4 . . ?
C60 C61 H61 119.4 . . ?
C63 C62 C61 121.25(19) . . ?
C63 C62 H62 119.4 . . ?
C61 C62 H62 119.4 . . ?
C62 C63 C64 118.0(2) . . ?
C62 C63 C66 121.0(2) . . ?
C64 C63 C66 121.1(2) . . ?
C65 C64 C63 120.8(2) . . ?
C65 C64 H64 119.6 . . ?
C63 C64 H64 119.6 . . ?
C64 C65 C60 121.75(19) . . ?
C64 C65 H65 119.1 . . ?
C60 C65 H65 119.1 . . ?
C63 C66 H66A 109.5 . . ?
C63 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C63 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C68 C67 C72 117.66(18) . . ?
C68 C67 C49 122.26(18) . . ?
C72 C67 C49 119.98(18) . . ?
C67 C68 C69 120.9(2) . . ?
C67 C68 H68 119.6 . . ?
C69 C68 H68 119.6 . . ?
C70 C69 C68 121.6(2) . . ?
C70 C69 H69 119.2 . . ?
C68 C69 H69 119.2 . . ?
C69 C70 C71 117.5(2) . . ?
C69 C70 C73 121.0(2) . . ?
C71 C70 C73 121.5(2) . . ?
C70 C71 C72 121.7(2) . . ?
C70 C71 H71 119.2 . . ?
C72 C71 H71 119.2 . . ?
C71 C72 C67 120.6(2) . . ?
C71 C72 H72 119.7 . . ?
C67 C72 H72 119.7 . . ?
C70 C73 H73A 109.5 . . ?
C70 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C70 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C75 C74 C79 117.94(18) . . ?
C75 C74 C50 120.46(17) . . ?
C79 C74 C50 121.60(17) . . ?
C76 C75 C74 120.92(19) . . ?
C76 C75 H75 119.5 . . ?
C74 C75 H75 119.5 . . ?
C77 C76 C75 121.3(2) . . ?
C77 C76 H76 119.4 . . ?
C75 C76 H76 119.4 . . ?
C78 C77 C76 117.61(18) . . ?
C78 C77 C80 121.1(2) . . ?
C76 C77 C80 121.3(2) . . ?
C77 C78 C79 121.64(19) . . ?
C77 C78 H78 119.2 . . ?
C79 C78 H78 119.2 . . ?
C78 C79 C74 120.61(19) . . ?
C78 C79 H79 119.7 . . ?
C74 C79 H79 119.7 . . ?
C77 C80 H80A 109.5 . . ?
C77 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
C77 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C82 C81 C86 117.70(18) . . ?
C82 C81 C51 121.91(17) . . ?
C86 C81 C51 120.39(17) . . ?
C83 C82 C81 120.89(19) . . ?
C83 C82 H82 119.6 . . ?
C81 C82 H82 119.6 . . ?
C84 C83 C82 121.5(2) . . ?
C84 C83 H83 119.3 . . ?
C82 C83 H83 119.3 . . ?
C83 C84 C85 117.66(19) . . ?
C83 C84 C87 121.7(2) . . ?
C85 C84 C87 120.7(2) . . ?
C86 C85 C84 121.3(2) . . ?
C86 C85 H85 119.3 . . ?
C84 C85 H85 119.3 . . ?
C85 C86 C81 120.91(19) . . ?
C85 C86 H86 119.5 . . ?
C81 C86 H86 119.5 . . ?
C84 C87 H87A 109.5 . . ?
C84 C87 H87B 109.5 . . ?
H87A C87 H87B 109.5 . . ?
C84 C87 H87C 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C89 C88 C93 116.94(17) . . ?
C89 C88 C52 120.65(17) . . ?
C93 C88 C52 122.29(17) . . ?
C90 C89 C88 121.18(19) . . ?
C90 C89 H89 119.4 . . ?
C88 C89 H89 119.4 . . ?
C91 C90 C89 121.92(19) . . ?
C91 C90 H90 119.0 . . ?
C89 C90 H90 119.0 . . ?
C90 C91 C92 117.25(18) . . ?
C90 C91 C94 120.68(19) . . ?
C92 C91 C94 122.07(19) . . ?
C91 C92 C93 121.38(18) . . ?
C91 C92 H92 119.3 . . ?
C93 C92 H92 119.3 . . ?
C92 C93 C88 121.24(18) . . ?
C92 C93 H93 119.4 . . ?
C88 C93 H93 119.4 . . ?
C91 C94 H94A 109.5 . . ?
C91 C94 H94B 109.5 . . ?
H94A C94 H94B 109.5 . . ?
C91 C94 H94C 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?

_refine_diff_density_max         0.270
_refine_diff_density_min         -0.346
_refine_diff_density_rms         0.052

####################################################################### 
# 
# 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_1h
_database_code_depnum_ccdc_archive 'CCDC 2214602'
loop_
_audit_author_name
_audit_author_address
'Nathalie Saffon'
;Institut de Chimie de Toulouse 
France
;
_audit_update_record             
;
2024-05-13 deposited with the CCDC.	2024-05-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C47 H42 O6'
_chemical_formula_weight         702.80

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.9046(6)
_cell_length_b                   14.0514(6)
_cell_length_c                   24.7528(15)
_cell_angle_alpha                90
_cell_angle_beta                 94.090(2)
_cell_angle_gamma                90
_cell_volume                     3783.1(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    9830
_cell_measurement_theta_min      2.81
_cell_measurement_theta_max      30.33

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.234
_exptl_crystal_F_000             1488
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.081
_shelx_estimated_absorpt_T_min   0.968
_shelx_estimated_absorpt_T_max   0.984
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7036
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   'SADABS (Bruker-AXS)'
_exptl_absorpt_special_details   
;
SADABS-2016/2 Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10.
;
_diffrn_ambient_temperature      193(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker D8-Venture Photon III detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 7.3910
_diffrn_reflns_number            152450
_diffrn_reflns_av_unetI/netI     0.0259
_diffrn_reflns_av_R_equivalents  0.0556
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         2.809
_diffrn_reflns_theta_max         30.562
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             11584
_reflns_number_gt                9057
_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       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT (Sheldrick 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0743P)²+1.3971P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_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         11584
_refine_ls_number_parameters     484
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0748
_refine_ls_R_factor_gt           0.0572
_refine_ls_wR_factor_ref         0.1488
_refine_ls_wR_factor_gt          0.1364
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.033
_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
O1 O 0.27759(11) 0.07141(7) 0.02743(5) 0.0402(3) Uani 1 1 d . . . . .
O2 O 0.40500(10) 0.76718(7) 0.03994(4) 0.0330(2) Uani 1 1 d . . . . .
O3 O -0.22311(10) 0.60011(9) 0.05672(5) 0.0447(3) Uani 1 1 d . . . . .
O4 O -0.17315(11) 0.51686(10) 0.36386(5) 0.0465(3) Uani 1 1 d . . . . .
O5 O 0.52719(11) 0.31010(9) 0.45566(4) 0.0424(3) Uani 1 1 d . . . . .
O6 O 0.87304(10) 0.23814(8) 0.17907(6) 0.0451(3) Uani 1 1 d . . . . .
C1 C 0.31141(10) 0.41857(8) 0.14819(5) 0.0198(2) Uani 1 1 d . . . . .
C2 C 0.19296(10) 0.44457(8) 0.17459(5) 0.0200(2) Uani 1 1 d . . . . .
C3 C 0.20973(10) 0.43312(8) 0.22900(5) 0.0199(2) Uani 1 1 d . . . . .
C4 C 0.33752(11) 0.40126(8) 0.24330(5) 0.0206(2) Uani 1 1 d . . . . .
C5 C 0.39904(11) 0.39432(8) 0.19788(5) 0.0209(2) Uani 1 1 d . . . . .
C6 C 0.29812(11) 0.32692(8) 0.11440(5) 0.0211(2) Uani 1 1 d . . . . .
C7 C 0.20623(12) 0.26116(9) 0.12347(5) 0.0248(2) Uani 1 1 d . . . . .
H7 H 0.149409 0.275234 0.149722 0.030 Uiso 1 1 calc R U . . .
C8 C 0.19494(13) 0.17515(9) 0.09520(5) 0.0273(3) Uani 1 1 d . . . . .
H8 H 0.130805 0.131883 0.101875 0.033 Uiso 1 1 calc R U . . .
C9 C 0.27853(13) 0.15369(9) 0.05726(5) 0.0279(3) Uani 1 1 d . . . . .
C10 C 0.37267(13) 0.21734(9) 0.04845(5) 0.0288(3) Uani 1 1 d . . . . .
H10 H 0.430721 0.202355 0.022890 0.035 Uiso 1 1 calc R U . . .
C11 C 0.38241(12) 0.30255(9) 0.07672(5) 0.0256(2) Uani 1 1 d . . . . .
H11 H 0.447520 0.345109 0.070357 0.031 Uiso 1 1 calc R U . . .
C12 C 0.1813(2) 0.00610(12) 0.03552(9) 0.0514(5) Uani 1 1 d . . . . .
H12A H 0.185969 -0.014044 0.073513 0.077 Uiso 1 1 calc R U . . .
H12B H 0.189489 -0.049594 0.012221 0.077 Uiso 1 1 calc R U . . .
H12C H 0.101802 0.036858 0.026402 0.077 Uiso 1 1 calc R U . . .
C13 C 0.34936(11) 0.50777(8) 0.11743(5) 0.0209(2) Uani 1 1 d . . . . .
C14 C 0.32532(12) 0.51978(9) 0.06167(5) 0.0245(2) Uani 1 1 d . . . . .
H14 H 0.294021 0.467886 0.040293 0.029 Uiso 1 1 calc R U . . .
C15 C 0.34650(12) 0.60650(9) 0.03698(5) 0.0265(2) Uani 1 1 d . . . . .
H15 H 0.330399 0.613209 -0.001057 0.032 Uiso 1 1 calc R U . . .
C16 C 0.39111(11) 0.68340(9) 0.06771(5) 0.0244(2) Uani 1 1 d . . . . .
C17 C 0.41756(11) 0.67280(9) 0.12311(5) 0.0245(2) Uani 1 1 d . . . . .
H17 H 0.450004 0.724556 0.144294 0.029 Uiso 1 1 calc R U . . .
C18 C 0.39600(11) 0.58552(9) 0.14722(5) 0.0233(2) Uani 1 1 d . . . . .
H18 H 0.413602 0.578713 0.185169 0.028 Uiso 1 1 calc R U . . .
C19 C 0.44545(16) 0.84839(10) 0.07084(7) 0.0388(3) Uani 1 1 d . . . . .
H19A H 0.388870 0.860286 0.099124 0.058 Uiso 1 1 calc R U . . .
H19B H 0.447074 0.903995 0.047008 0.058 Uiso 1 1 calc R U . . .
H19C H 0.528199 0.836683 0.087624 0.058 Uiso 1 1 calc R U . . .
C20 C 0.08473(11) 0.48601(8) 0.14390(5) 0.0214(2) Uani 1 1 d . . . . .
C21 C 0.04213(12) 0.45295(9) 0.09258(5) 0.0260(2) Uani 1 1 d . . . . .
H21 H 0.084770 0.402709 0.076355 0.031 Uiso 1 1 calc R U . . .
C22 C -0.06097(12) 0.49197(10) 0.06494(5) 0.0296(3) Uani 1 1 d . . . . .
H22 H -0.089207 0.467431 0.030516 0.036 Uiso 1 1 calc R U . . .
C23 C -0.12297(12) 0.56669(10) 0.08740(6) 0.0292(3) Uani 1 1 d . . . . .
C24 C -0.08078(13) 0.60316(10) 0.13746(6) 0.0305(3) Uani 1 1 d . . . . .
H24 H -0.121613 0.655325 0.152733 0.037 Uiso 1 1 calc R U . . .
C25 C 0.02169(12) 0.56262(9) 0.16497(5) 0.0269(3) Uani 1 1 d . . . . .
H25 H 0.049903 0.587783 0.199250 0.032 Uiso 1 1 calc R U . . .
C26 C -0.28837(16) 0.67711(16) 0.07826(8) 0.0541(5) Uani 1 1 d . . . . .
H26A H -0.314257 0.659670 0.114051 0.081 Uiso 1 1 calc R U . . .
H26B H -0.360968 0.691618 0.054019 0.081 Uiso 1 1 calc R U . . .
H26C H -0.234947 0.733195 0.081567 0.081 Uiso 1 1 calc R U . . .
C27 C 0.11535(11) 0.45123(8) 0.26794(5) 0.0209(2) Uani 1 1 d . . . . .
C28 C 0.00032(12) 0.40684(10) 0.26121(5) 0.0281(3) Uani 1 1 d . . . . .
H28 H -0.013731 0.360367 0.233582 0.034 Uiso 1 1 calc R U . . .
C29 C -0.09329(13) 0.42916(11) 0.29389(6) 0.0331(3) Uani 1 1 d . . . . .
H29 H -0.170485 0.397891 0.288781 0.040 Uiso 1 1 calc R U . . .
C30 C -0.07410(13) 0.49756(10) 0.33428(6) 0.0301(3) Uani 1 1 d . . . . .
C31 C 0.03979(13) 0.54153(10) 0.34236(5) 0.0294(3) Uani 1 1 d . . . . .
H31 H 0.053730 0.587680 0.370165 0.035 Uiso 1 1 calc R U . . .
C32 C 0.13335(12) 0.51755(9) 0.30945(5) 0.0253(2) Uani 1 1 d . . . . .
H32 H 0.211421 0.547198 0.315491 0.030 Uiso 1 1 calc R U . . .
C33 C -0.15520(19) 0.58335(16) 0.40717(8) 0.0541(5) Uani 1 1 d . . . . .
H33A H -0.096085 0.557391 0.435019 0.081 Uiso 1 1 calc R U . . .
H33B H -0.233737 0.595199 0.422902 0.081 Uiso 1 1 calc R U . . .
H33C H -0.123436 0.643183 0.393371 0.081 Uiso 1 1 calc R U . . .
C34 C 0.38582(11) 0.37752(8) 0.29916(5) 0.0212(2) Uani 1 1 d . . . . .
C35 C 0.32290(11) 0.31461(9) 0.33064(5) 0.0244(2) Uani 1 1 d . . . . .
H35 H 0.247142 0.288402 0.316283 0.029 Uiso 1 1 calc R U . . .
C36 C 0.36810(12) 0.28908(9) 0.38268(5) 0.0260(2) Uani 1 1 d . . . . .
H36 H 0.324432 0.244980 0.403175 0.031 Uiso 1 1 calc R U . . .
C37 C 0.47716(12) 0.32845(9) 0.40430(5) 0.0271(3) Uani 1 1 d . . . . .
C38 C 0.54276(13) 0.39072(10) 0.37344(6) 0.0308(3) Uani 1 1 d . . . . .
H38 H 0.618320 0.416975 0.387992 0.037 Uiso 1 1 calc R U . . .
C39 C 0.49746(12) 0.41426(9) 0.32142(5) 0.0270(3) Uani 1 1 d . . . . .
H39 H 0.543176 0.456229 0.300454 0.032 Uiso 1 1 calc R U . . .
C40 C 0.46331(18) 0.24475(13) 0.48752(7) 0.0447(4) Uani 1 1 d . . . . .
H40A H 0.381332 0.269852 0.493125 0.067 Uiso 1 1 calc R U . . .
H40B H 0.509239 0.235969 0.522660 0.067 Uiso 1 1 calc R U . . .
H40C H 0.455393 0.183455 0.468704 0.067 Uiso 1 1 calc R U . . .
C41 C 0.52349(11) 0.35444(9) 0.19357(5) 0.0227(2) Uani 1 1 d . . . . .
C42 C 0.55590(13) 0.26885(9) 0.21931(6) 0.0292(3) Uani 1 1 d . . . . .
H42 H 0.497389 0.237394 0.239675 0.035 Uiso 1 1 calc R U . . .
C43 C 0.67148(14) 0.22820(10) 0.21600(7) 0.0340(3) Uani 1 1 d . . . . .
H43 H 0.691510 0.170174 0.234247 0.041 Uiso 1 1 calc R U . . .
C44 C 0.75714(12) 0.27279(10) 0.18597(6) 0.0316(3) Uani 1 1 d . . . . .
C45 C 0.72751(13) 0.35787(11) 0.15977(7) 0.0350(3) Uani 1 1 d . . . . .
H45 H 0.786264 0.388781 0.139283 0.042 Uiso 1 1 calc R U . . .
C46 C 0.61195(12) 0.39785(10) 0.16349(6) 0.0311(3) Uani 1 1 d . . . . .
H46 H 0.592493 0.455949 0.145206 0.037 Uiso 1 1 calc R U . . .
C47 C 0.91030(18) 0.15621(14) 0.20911(13) 0.0752(8) Uani 1 1 d . . . . .
H47A H 0.904797 0.168676 0.247820 0.113 Uiso 1 1 calc R U . . .
H47B H 0.995375 0.140454 0.202302 0.113 Uiso 1 1 calc R U . . .
H47C H 0.856546 0.102736 0.198041 0.113 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C9 1.3716(15) . ?
O1 C12 1.420(2) . ?
O2 C16 1.3770(15) . ?
O2 C19 1.4260(18) . ?
O3 C23 1.3680(16) . ?
O3 C26 1.420(2) . ?
O4 C30 1.3745(16) . ?
O4 C33 1.425(2) . ?
O5 C37 1.3717(16) . ?
O5 C40 1.424(2) . ?
O6 C44 1.3764(16) . ?
O6 C47 1.414(2) . ?
C1 C2 1.5328(16) . ?
C1 C6 1.5368(16) . ?
C1 C13 1.5385(16) . ?
C1 C5 1.5410(16) . ?
C2 C3 1.3559(16) . ?
C2 C20 1.4768(16) . ?
C3 C27 1.4812(16) . ?
C3 C4 1.4823(16) . ?
C4 C5 1.3532(17) . ?
C4 C34 1.4820(16) . ?
C5 C41 1.4791(16) . ?
C6 C7 1.3930(17) . ?
C6 C11 1.3980(17) . ?
C7 C8 1.3977(17) . ?
C7 H7 0.9500 . ?
C8 C9 1.3877(19) . ?
C8 H8 0.9500 . ?
C9 C10 1.390(2) . ?
C10 C11 1.3871(18) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C18 1.3937(17) . ?
C13 C14 1.3967(17) . ?
C14 C15 1.3899(17) . ?
C14 H14 0.9500 . ?
C15 C16 1.3892(18) . ?
C15 H15 0.9500 . ?
C16 C17 1.3892(18) . ?
C17 C18 1.3912(17) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C25 1.3980(17) . ?
C20 C21 1.4003(17) . ?
C21 C22 1.3867(18) . ?
C21 H21 0.9500 . ?
C22 C23 1.386(2) . ?
C22 H22 0.9500 . ?
C23 C24 1.389(2) . ?
C24 C25 1.3886(18) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C32 1.3907(16) . ?
C27 C28 1.4001(17) . ?
C28 C29 1.3829(19) . ?
C28 H28 0.9500 . ?
C29 C30 1.392(2) . ?
C29 H29 0.9500 . ?
C30 C31 1.389(2) . ?
C31 C32 1.3916(18) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C35 1.3913(17) . ?
C34 C39 1.3989(17) . ?
C35 C36 1.3930(17) . ?
C35 H35 0.9500 . ?
C36 C37 1.3842(18) . ?
C36 H36 0.9500 . ?
C37 C38 1.3923(19) . ?
C38 C39 1.3858(19) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C42 1.3947(17) . ?
C41 C46 1.3998(18) . ?
C42 C43 1.3915(19) . ?
C42 H42 0.9500 . ?
C43 C44 1.384(2) . ?
C43 H43 0.9500 . ?
C44 C45 1.387(2) . ?
C45 C46 1.3888(19) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 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
C9 O1 C12 116.49(12) . . ?
C16 O2 C19 117.21(11) . . ?
C23 O3 C26 117.06(13) . . ?
C30 O4 C33 117.34(13) . . ?
C37 O5 C40 117.16(12) . . ?
C44 O6 C47 117.03(15) . . ?
C2 C1 C6 112.46(9) . . ?
C2 C1 C13 106.34(9) . . ?
C6 C1 C13 115.57(10) . . ?
C2 C1 C5 101.88(9) . . ?
C6 C1 C5 106.15(9) . . ?
C13 C1 C5 113.69(9) . . ?
C3 C2 C20 127.15(11) . . ?
C3 C2 C1 109.71(10) . . ?
C20 C2 C1 122.79(10) . . ?
C2 C3 C27 125.11(11) . . ?
C2 C3 C4 109.32(10) . . ?
C27 C3 C4 125.56(10) . . ?
C5 C4 C34 126.48(11) . . ?
C5 C4 C3 109.68(10) . . ?
C34 C4 C3 123.79(10) . . ?
C4 C5 C41 126.81(11) . . ?
C4 C5 C1 109.35(10) . . ?
C41 C5 C1 123.09(10) . . ?
C7 C6 C11 117.38(11) . . ?
C7 C6 C1 120.60(10) . . ?
C11 C6 C1 121.83(11) . . ?
C6 C7 C8 122.10(12) . . ?
C6 C7 H7 118.9 . . ?
C8 C7 H7 118.9 . . ?
C9 C8 C7 119.22(12) . . ?
C9 C8 H8 120.4 . . ?
C7 C8 H8 120.4 . . ?
O1 C9 C8 124.57(13) . . ?
O1 C9 C10 115.78(12) . . ?
C8 C9 C10 119.63(12) . . ?
C11 C10 C9 120.46(12) . . ?
C11 C10 H10 119.8 . . ?
C9 C10 H10 119.8 . . ?
C10 C11 C6 121.18(12) . . ?
C10 C11 H11 119.4 . . ?
C6 C11 H11 119.4 . . ?
O1 C12 H12A 109.5 . . ?
O1 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
O1 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C18 C13 C14 117.64(11) . . ?
C18 C13 C1 118.54(10) . . ?
C14 C13 C1 123.32(10) . . ?
C15 C14 C13 121.01(11) . . ?
C15 C14 H14 119.5 . . ?
C13 C14 H14 119.5 . . ?
C16 C15 C14 120.25(12) . . ?
C16 C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?
O2 C16 C17 124.19(12) . . ?
O2 C16 C15 116.00(12) . . ?
C17 C16 C15 119.81(11) . . ?
C16 C17 C18 119.24(11) . . ?
C16 C17 H17 120.4 . . ?
C18 C17 H17 120.4 . . ?
C17 C18 C13 122.04(11) . . ?
C17 C18 H18 119.0 . . ?
C13 C18 H18 119.0 . . ?
O2 C19 H19A 109.5 . . ?
O2 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
O2 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C25 C20 C21 116.98(11) . . ?
C25 C20 C2 120.52(11) . . ?
C21 C20 C2 122.48(11) . . ?
C22 C21 C20 121.41(12) . . ?
C22 C21 H21 119.3 . . ?
C20 C21 H21 119.3 . . ?
C23 C22 C21 120.20(12) . . ?
C23 C22 H22 119.9 . . ?
C21 C22 H22 119.9 . . ?
O3 C23 C22 115.48(13) . . ?
O3 C23 C24 124.69(13) . . ?
C22 C23 C24 119.82(12) . . ?
C25 C24 C23 119.34(12) . . ?
C25 C24 H24 120.3 . . ?
C23 C24 H24 120.3 . . ?
C24 C25 C20 122.20(12) . . ?
C24 C25 H25 118.9 . . ?
C20 C25 H25 118.9 . . ?
O3 C26 H26A 109.5 . . ?
O3 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
O3 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C32 C27 C28 117.68(11) . . ?
C32 C27 C3 121.86(11) . . ?
C28 C27 C3 120.28(11) . . ?
C29 C28 C27 121.45(12) . . ?
C29 C28 H28 119.3 . . ?
C27 C28 H28 119.3 . . ?
C28 C29 C30 119.83(12) . . ?
C28 C29 H29 120.1 . . ?
C30 C29 H29 120.1 . . ?
O4 C30 C31 124.34(13) . . ?
O4 C30 C29 115.81(13) . . ?
C31 C30 C29 119.85(12) . . ?
C30 C31 C32 119.57(12) . . ?
C30 C31 H31 120.2 . . ?
C32 C31 H31 120.2 . . ?
C27 C32 C31 121.60(12) . . ?
C27 C32 H32 119.2 . . ?
C31 C32 H32 119.2 . . ?
O4 C33 H33A 109.5 . . ?
O4 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
O4 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C35 C34 C39 117.64(11) . . ?
C35 C34 C4 120.59(10) . . ?
C39 C34 C4 121.72(11) . . ?
C34 C35 C36 121.70(11) . . ?
C34 C35 H35 119.1 . . ?
C36 C35 H35 119.1 . . ?
C37 C36 C35 119.48(11) . . ?
C37 C36 H36 120.3 . . ?
C35 C36 H36 120.3 . . ?
O5 C37 C36 123.85(12) . . ?
O5 C37 C38 116.15(12) . . ?
C36 C37 C38 120.00(12) . . ?
C39 C38 C37 119.78(12) . . ?
C39 C38 H38 120.1 . . ?
C37 C38 H38 120.1 . . ?
C38 C39 C34 121.36(12) . . ?
C38 C39 H39 119.3 . . ?
C34 C39 H39 119.3 . . ?
O5 C40 H40A 109.5 . . ?
O5 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
O5 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C42 C41 C46 117.19(12) . . ?
C42 C41 C5 119.84(11) . . ?
C46 C41 C5 122.95(11) . . ?
C43 C42 C41 121.88(13) . . ?
C43 C42 H42 119.1 . . ?
C41 C42 H42 119.1 . . ?
C44 C43 C42 119.64(13) . . ?
C44 C43 H43 120.2 . . ?
C42 C43 H43 120.2 . . ?
O6 C44 C43 124.56(13) . . ?
O6 C44 C45 115.60(13) . . ?
C43 C44 C45 119.83(12) . . ?
C44 C45 C46 119.99(13) . . ?
C44 C45 H45 120.0 . . ?
C46 C45 H45 120.0 . . ?
C45 C46 C41 121.46(13) . . ?
C45 C46 H46 119.3 . . ?
C41 C46 H46 119.3 . . ?
O6 C47 H47A 109.5 . . ?
O6 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
O6 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 111.10(11) . . . . ?
C13 C1 C2 C3 -121.45(10) . . . . ?
C5 C1 C2 C3 -2.14(12) . . . . ?
C6 C1 C2 C20 -75.28(14) . . . . ?
C13 C1 C2 C20 52.17(14) . . . . ?
C5 C1 C2 C20 171.48(10) . . . . ?
C20 C2 C3 C27 6.86(19) . . . . ?
C1 C2 C3 C27 -179.86(10) . . . . ?
C20 C2 C3 C4 -172.23(11) . . . . ?
C1 C2 C3 C4 1.04(13) . . . . ?
C2 C3 C4 C5 0.70(14) . . . . ?
C27 C3 C4 C5 -178.39(11) . . . . ?
C2 C3 C4 C34 -177.06(11) . . . . ?
C27 C3 C4 C34 3.85(18) . . . . ?
C34 C4 C5 C41 5.3(2) . . . . ?
C3 C4 C5 C41 -172.35(11) . . . . ?
C34 C4 C5 C1 175.57(11) . . . . ?
C3 C4 C5 C1 -2.11(13) . . . . ?
C2 C1 C5 C4 2.57(12) . . . . ?
C6 C1 C5 C4 -115.30(11) . . . . ?
C13 C1 C5 C4 116.54(11) . . . . ?
C2 C1 C5 C41 173.25(10) . . . . ?
C6 C1 C5 C41 55.38(14) . . . . ?
C13 C1 C5 C41 -72.78(14) . . . . ?
C2 C1 C6 C7 -20.92(15) . . . . ?
C13 C1 C6 C7 -143.29(11) . . . . ?
C5 C1 C6 C7 89.67(13) . . . . ?
C2 C1 C6 C11 164.20(11) . . . . ?
C13 C1 C6 C11 41.83(16) . . . . ?
C5 C1 C6 C11 -85.22(13) . . . . ?
C11 C6 C7 C8 -1.95(19) . . . . ?
C1 C6 C7 C8 -177.06(11) . . . . ?
C6 C7 C8 C9 0.7(2) . . . . ?
C12 O1 C9 C8 2.0(2) . . . . ?
C12 O1 C9 C10 -179.34(15) . . . . ?
C7 C8 C9 O1 179.38(13) . . . . ?
C7 C8 C9 C10 0.7(2) . . . . ?
O1 C9 C10 C11 -179.70(12) . . . . ?
C8 C9 C10 C11 -0.9(2) . . . . ?
C9 C10 C11 C6 -0.3(2) . . . . ?
C7 C6 C11 C10 1.73(19) . . . . ?
C1 C6 C11 C10 176.77(11) . . . . ?
C2 C1 C13 C18 72.03(13) . . . . ?
C6 C1 C13 C18 -162.39(11) . . . . ?
C5 C1 C13 C18 -39.24(15) . . . . ?
C2 C1 C13 C14 -99.58(13) . . . . ?
C6 C1 C13 C14 25.99(16) . . . . ?
C5 C1 C13 C14 149.14(11) . . . . ?
C18 C13 C14 C15 -0.43(18) . . . . ?
C1 C13 C14 C15 171.26(11) . . . . ?
C13 C14 C15 C16 -0.6(2) . . . . ?
C19 O2 C16 C17 -2.09(19) . . . . ?
C19 O2 C16 C15 177.29(12) . . . . ?
C14 C15 C16 O2 -177.77(12) . . . . ?
C14 C15 C16 C17 1.63(19) . . . . ?
O2 C16 C17 C18 177.80(12) . . . . ?
C15 C16 C17 C18 -1.55(18) . . . . ?
C16 C17 C18 C13 0.49(18) . . . . ?
C14 C13 C18 C17 0.50(18) . . . . ?
C1 C13 C18 C17 -171.60(11) . . . . ?
C3 C2 C20 C25 36.65(19) . . . . ?
C1 C2 C20 C25 -135.81(12) . . . . ?
C3 C2 C20 C21 -144.88(13) . . . . ?
C1 C2 C20 C21 42.66(17) . . . . ?
C25 C20 C21 C22 -2.57(19) . . . . ?
C2 C20 C21 C22 178.91(12) . . . . ?
C20 C21 C22 C23 1.4(2) . . . . ?
C26 O3 C23 C22 -179.55(15) . . . . ?
C26 O3 C23 C24 -0.5(2) . . . . ?
C21 C22 C23 O3 179.77(13) . . . . ?
C21 C22 C23 C24 0.7(2) . . . . ?
O3 C23 C24 C25 179.55(14) . . . . ?
C22 C23 C24 C25 -1.5(2) . . . . ?
C23 C24 C25 C20 0.2(2) . . . . ?
C21 C20 C25 C24 1.8(2) . . . . ?
C2 C20 C25 C24 -179.66(13) . . . . ?
C2 C3 C27 C32 -120.52(14) . . . . ?
C4 C3 C27 C32 58.43(17) . . . . ?
C2 C3 C27 C28 54.37(17) . . . . ?
C4 C3 C27 C28 -126.68(13) . . . . ?
C32 C27 C28 C29 1.2(2) . . . . ?
C3 C27 C28 C29 -173.89(13) . . . . ?
C27 C28 C29 C30 0.4(2) . . . . ?
C33 O4 C30 C31 -3.0(2) . . . . ?
C33 O4 C30 C29 177.22(15) . . . . ?
C28 C29 C30 O4 178.41(14) . . . . ?
C28 C29 C30 C31 -1.4(2) . . . . ?
O4 C30 C31 C32 -179.03(14) . . . . ?
C29 C30 C31 C32 0.8(2) . . . . ?
C28 C27 C32 C31 -1.86(19) . . . . ?
C3 C27 C32 C31 173.16(12) . . . . ?
C30 C31 C32 C27 0.9(2) . . . . ?
C5 C4 C34 C35 -126.38(14) . . . . ?
C3 C4 C34 C35 50.99(17) . . . . ?
C5 C4 C34 C39 51.27(18) . . . . ?
C3 C4 C34 C39 -131.36(13) . . . . ?
C39 C34 C35 C36 0.42(19) . . . . ?
C4 C34 C35 C36 178.17(12) . . . . ?
C34 C35 C36 C37 1.3(2) . . . . ?
C40 O5 C37 C36 1.6(2) . . . . ?
C40 O5 C37 C38 -178.47(14) . . . . ?
C35 C36 C37 O5 177.94(13) . . . . ?
C35 C36 C37 C38 -2.0(2) . . . . ?
O5 C37 C38 C39 -178.92(13) . . . . ?
C36 C37 C38 C39 1.1(2) . . . . ?
C37 C38 C39 C34 0.7(2) . . . . ?
C35 C34 C39 C38 -1.4(2) . . . . ?
C4 C34 C39 C38 -179.15(13) . . . . ?
C4 C5 C41 C42 45.02(19) . . . . ?
C1 C5 C41 C42 -123.97(13) . . . . ?
C4 C5 C41 C46 -136.33(14) . . . . ?
C1 C5 C41 C46 54.68(18) . . . . ?
C46 C41 C42 C43 0.7(2) . . . . ?
C5 C41 C42 C43 179.43(13) . . . . ?
C41 C42 C43 C44 -0.7(2) . . . . ?
C47 O6 C44 C43 -6.4(2) . . . . ?
C47 O6 C44 C45 174.43(17) . . . . ?
C42 C43 C44 O6 -178.69(14) . . . . ?
C42 C43 C44 C45 0.5(2) . . . . ?
O6 C44 C45 C46 178.92(14) . . . . ?
C43 C44 C45 C46 -0.3(2) . . . . ?
C44 C45 C46 C41 0.4(2) . . . . ?
C42 C41 C46 C45 -0.5(2) . . . . ?
C5 C41 C46 C45 -179.22(13) . . . . ?

_refine_diff_density_max         0.429
_refine_diff_density_min         -0.250
_refine_diff_density_rms         0.052

####################################################################### 
# 
# 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_7
_database_code_depnum_ccdc_archive 'CCDC 2214606'
loop_
_audit_author_name
_audit_author_address
'Nathalie Saffon'
;Institut de Chimie de Toulouse 
France
;
_audit_update_record             
;
2024-05-13 deposited with the CCDC.	2024-05-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C41 H29 F'
_chemical_formula_weight         540.64

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'
F F 0.0171 0.0103 '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                   10.256(2)
_cell_length_b                   20.262(4)
_cell_length_c                   29.739(6)
_cell_angle_alpha                94.02(3)
_cell_angle_beta                 93.18(3)
_cell_angle_gamma                103.46(3)
_cell_volume                     5979(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    9840
_cell_measurement_theta_min      2.535
_cell_measurement_theta_max      20.874

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.201
_exptl_crystal_F_000             2272
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    0.072
_shelx_estimated_absorpt_T_min   0.972
_shelx_estimated_absorpt_T_max   0.991
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.536688
_exptl_absorpt_correction_T_max  0.745372
_exptl_absorpt_process_details   'TWINABS (Bruker AXS) Version 2012/1'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      193(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Incoatec microfocus sealed tube'
_diffrn_measurement_device_type  'Bruker kappa APEX-II CCD Quazar'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            40152
_diffrn_reflns_av_unetI/netI     0.1212
_diffrn_reflns_av_R_equivalents  0.0633
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_theta_min         0.688
_diffrn_reflns_theta_max         26.407
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             24408
_reflns_number_gt                13401
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 _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. Completness statistics refer to single and 
 composite reflections containing twin component 1 only. 
;

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT (Sheldrick 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
; 
 Refined as a 2-component twin. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0709P)²+4.3427P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_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         24408
_refine_ls_number_parameters     1605
_refine_ls_number_restraints     854
_refine_ls_R_factor_all          0.1758
_refine_ls_R_factor_gt           0.0817
_refine_ls_wR_factor_ref         0.2102
_refine_ls_wR_factor_gt          0.1658
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_restrained_S_all      1.044
_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
C1 C 0.0162(4) 0.20550(17) 0.60946(12) 0.0269(8) Uani 1 1 d . . . . .
C2 C -0.0351(4) 0.26778(17) 0.62642(12) 0.0283(9) Uani 1 1 d . . . . .
C3 C 0.0637(4) 0.32485(18) 0.62543(12) 0.0270(9) Uani 1 1 d . . . . .
C4 C 0.1843(4) 0.30655(18) 0.60724(13) 0.0302(9) Uani 1 1 d . . . . .
C5 C 0.1580(4) 0.23829(18) 0.59596(12) 0.0283(9) Uani 1 1 d . . . . .
C6 C -0.0712(4) 0.16814(18) 0.56726(12) 0.0277(8) Uani 1 1 d . . . . .
C7 C -0.0965(4) 0.2072(2) 0.53254(13) 0.0396(10) Uani 1 1 d . . . . .
H7 H -0.055637 0.254571 0.535038 0.047 Uiso 1 1 calc R U . . .
C8 C -0.1796(5) 0.1786(2) 0.49448(14) 0.0467(11) Uani 1 1 d . . . . .
H8 H -0.195823 0.205675 0.470943 0.056 Uiso 1 1 calc R U . A 1
C9 C -0.2385(4) 0.1096(2) 0.49160(15) 0.0456(10) Uani 0.5 1 d . U P B 1
C15 C 0.0285(6) 0.0978(2) 0.73014(16) 0.0582(12) Uani 0.5 1 d . U P C 1
H15 H 0.031433 0.074408 0.756615 0.070 Uiso 0.5 1 calc R U P C 1
C21 C -0.4052(4) 0.2421(2) 0.68973(14) 0.0381(9) Uani 0.5 1 d . U P D 1
H21 H -0.486517 0.235201 0.704455 0.046 Uiso 0.5 1 calc R U P D 1
C39 C 0.4207(4) 0.1242(2) 0.53777(14) 0.0422(10) Uani 0.5 1 d . U P E 1
H39 H 0.480318 0.099088 0.525771 0.051 Uiso 0.5 1 calc R U P E 1
F1 F -0.3182(5) 0.0827(3) 0.45566(16) 0.0556(14) Uani 0.5 1 d . U P B 1
C9' C -0.2385(4) 0.1096(2) 0.49160(15) 0.0456(10) Uani 0.25 1 d . U P B 2
H9' H -0.298608 0.089680 0.466232 0.055 Uiso 0.25 1 calc R U P B 2
C15' C 0.0285(6) 0.0978(2) 0.73014(16) 0.0582(12) Uani 0.25 1 d . U P C 2
C21' C -0.4052(4) 0.2421(2) 0.68973(14) 0.0381(9) Uani 0.25 1 d . U P D 2
H21' H -0.486517 0.235201 0.704455 0.046 Uiso 0.25 1 calc R U P D 2
C39' C 0.4207(4) 0.1242(2) 0.53777(14) 0.0422(10) Uani 0.25 1 d . U P E 2
H39' H 0.480318 0.099088 0.525771 0.051 Uiso 0.25 1 calc R U P E 2
F1' F 0.0498(15) 0.0649(6) 0.7641(4) 0.081(3) Uani 0.25 1 d . U P C 2
C9" C -0.2385(4) 0.1096(2) 0.49160(15) 0.0456(10) Uani 0.19 1 d . U P B 3
H9" H -0.298608 0.089680 0.466232 0.055 Uiso 0.19 1 calc R U P B 3
C15" C 0.0285(6) 0.0978(2) 0.73014(16) 0.0582(12) Uani 0.19 1 d . U P C 3
H15" H 0.031433 0.074408 0.756615 0.070 Uiso 0.19 1 calc R U P C 3
C21" C -0.4052(4) 0.2421(2) 0.68973(14) 0.0381(9) Uani 0.19 1 d . U P D 3
C39" C 0.4207(4) 0.1242(2) 0.53777(14) 0.0422(10) Uani 0.19 1 d . U P E 3
H39" H 0.480318 0.099088 0.525771 0.051 Uiso 0.19 1 calc R U P E 3
F1" F -0.5214(12) 0.2293(7) 0.7088(4) 0.052(3) Uani 0.19 1 d . U P D 3
C999 C -0.2385(4) 0.1096(2) 0.49160(15) 0.0456(10) Uani 0.06 1 d . U P B 4
H999 H -0.298608 0.089680 0.466232 0.055 Uiso 0.06 1 calc R U P B 4
C015 C 0.0285(6) 0.0978(2) 0.73014(16) 0.0582(12) Uani 0.06 1 d . U P C 4
H015 H 0.031433 0.074408 0.756615 0.070 Uiso 0.06 1 calc R U P C 4
C211 C -0.4052(4) 0.2421(2) 0.68973(14) 0.0381(9) Uani 0.06 1 d . U P D 4
H211 H -0.486517 0.235201 0.704455 0.046 Uiso 0.06 1 calc R U P D 4
C390 C 0.4207(4) 0.1242(2) 0.53777(14) 0.0422(10) Uani 0.06 1 d . U P E 4
F11 F 0.460(4) 0.086(2) 0.5124(14) 0.051(5) Uani 0.06 1 d . U P E 4
C10 C -0.2124(4) 0.0693(2) 0.52438(14) 0.0399(10) Uani 1 1 d . . . . .
H10 H -0.251756 0.021790 0.521310 0.048 Uiso 1 1 calc R U . B 1
C11 C -0.1277(4) 0.09870(19) 0.56219(13) 0.0328(9) Uani 1 1 d . . . . .
H11 H -0.108344 0.070836 0.584835 0.039 Uiso 1 1 calc R U . . .
C12 C 0.0208(4) 0.16461(18) 0.65117(13) 0.0313(9) Uani 1 1 d . . . . .
C13 C -0.0959(4) 0.12349(19) 0.66571(13) 0.0355(10) Uani 1 1 d . . . . .
H13 H -0.179234 0.118322 0.648608 0.043 Uiso 1 1 calc R U . . .
C14 C -0.0916(5) 0.0901(2) 0.70481(14) 0.0449(11) Uani 1 1 d . . . . .
H14 H -0.171480 0.061933 0.714101 0.054 Uiso 1 1 calc R U . C 1
C16 C 0.1441(6) 0.1393(2) 0.71730(16) 0.0585(14) Uani 1 1 d . . . . .
H16 H 0.226265 0.145541 0.735259 0.070 Uiso 1 1 calc R U . C 1
C17 C 0.1400(5) 0.1719(2) 0.67787(14) 0.0441(11) Uani 1 1 d . . . . .
H17 H 0.220525 0.199968 0.668910 0.053 Uiso 1 1 calc R U . . .
C18 C -0.1659(4) 0.26110(18) 0.64685(13) 0.0282(9) Uani 1 1 d . . . . .
C19 C -0.2873(4) 0.22679(19) 0.62379(13) 0.0339(9) Uani 1 1 d . . . . .
H19 H -0.288736 0.209990 0.593086 0.041 Uiso 1 1 calc R U . . .
C20 C -0.4065(4) 0.21690(19) 0.64529(14) 0.0369(10) Uani 1 1 d . . . . .
H20 H -0.488723 0.192854 0.629443 0.044 Uiso 1 1 calc R U . D 1
C22 C -0.2871(4) 0.2771(2) 0.71265(14) 0.0397(10) Uani 1 1 d . . . . .
H22 H -0.286803 0.294769 0.743100 0.048 Uiso 1 1 calc R U . D 1
C23 C -0.1678(4) 0.28662(19) 0.69138(13) 0.0344(9) Uani 1 1 d . . . . .
H23 H -0.086304 0.310957 0.707494 0.041 Uiso 1 1 calc R U . . .
C24 C 0.0557(4) 0.39493(18) 0.64066(13) 0.0298(9) Uani 1 1 d . . . . .
C25 C 0.1538(4) 0.43639(19) 0.67123(13) 0.0369(10) Uani 1 1 d . . . . .
H25 H 0.228504 0.420114 0.681914 0.044 Uiso 1 1 calc R U . . .
C26 C 0.1433(5) 0.5010(2) 0.68615(15) 0.0476(12) Uani 1 1 d . . . . .
H26 H 0.211229 0.528844 0.706814 0.057 Uiso 1 1 calc R U . . .
C27 C 0.0353(6) 0.5253(2) 0.67135(17) 0.0549(14) Uani 1 1 d . . . . .
H27 H 0.028050 0.569615 0.681854 0.066 Uiso 1 1 calc R U . . .
C28 C -0.0610(5) 0.4852(2) 0.64148(18) 0.0531(13) Uani 1 1 d . . . . .
H28 H -0.135435 0.501883 0.631048 0.064 Uiso 1 1 calc R U . . .
C29 C -0.0518(4) 0.4201(2) 0.62600(15) 0.0392(10) Uani 1 1 d . . . . .
H29 H -0.120113 0.392784 0.605202 0.047 Uiso 1 1 calc R U . . .
C30 C 0.3133(4) 0.35667(19) 0.60332(13) 0.0321(9) Uani 1 1 d . . . . .
C31 C 0.4295(4) 0.3503(2) 0.62792(14) 0.0362(10) Uani 1 1 d . . . . .
H31 H 0.423952 0.315774 0.648261 0.043 Uiso 1 1 calc R U . . .
C32 C 0.5518(4) 0.3937(2) 0.62280(15) 0.0451(11) Uani 1 1 d . . . . .
H32 H 0.630091 0.389392 0.639810 0.054 Uiso 1 1 calc R U . . .
C33 C 0.5605(4) 0.4435(2) 0.59287(16) 0.0484(12) Uani 1 1 d . . . . .
H33 H 0.645484 0.472104 0.588430 0.058 Uiso 1 1 calc R U . . .
C34 C 0.4469(5) 0.4518(2) 0.56954(16) 0.0475(11) Uani 1 1 d . . . . .
H34 H 0.453023 0.487156 0.549825 0.057 Uiso 1 1 calc R U . . .
C35 C 0.3224(4) 0.4084(2) 0.57479(15) 0.0414(11) Uani 1 1 d . . . . .
H35 H 0.243857 0.414355 0.558748 0.050 Uiso 1 1 calc R U . . .
C36 C 0.2467(4) 0.19894(19) 0.57455(13) 0.0301(9) Uani 1 1 d . . . . .
C37 C 0.3520(4) 0.2290(2) 0.54909(13) 0.0384(10) Uani 1 1 d . . . . .
H37 H 0.365052 0.275681 0.543869 0.046 Uiso 1 1 calc R U . . .
C38 C 0.4375(4) 0.1918(2) 0.53139(14) 0.0420(11) Uani 1 1 d . . . . .
H38 H 0.508949 0.213568 0.514567 0.050 Uiso 1 1 calc R U . E 1
C40 C 0.3160(4) 0.0930(2) 0.56183(15) 0.0394(10) Uani 1 1 d . . . . .
H40 H 0.302996 0.046031 0.566332 0.047 Uiso 1 1 calc R U . E 1
C41 C 0.2300(4) 0.12961(19) 0.57944(14) 0.0370(10) Uani 1 1 d . . . . .
H41 H 0.157245 0.106897 0.595362 0.044 Uiso 1 1 calc R U . . .
C42 C 0.4930(4) 0.29437(18) 0.37005(13) 0.0326(9) Uani 1 1 d . . . . .
C43 C 0.5391(4) 0.23081(19) 0.35312(12) 0.0315(9) Uani 1 1 d . . . . .
C44 C 0.4470(4) 0.17453(18) 0.36191(12) 0.0317(9) Uani 1 1 d . . . . .
C45 C 0.3362(4) 0.19466(19) 0.38557(12) 0.0305(9) Uani 1 1 d . . . . .
C46 C 0.3628(4) 0.26330(19) 0.39210(13) 0.0328(9) Uani 1 1 d . . . . .
C47 C 0.6017(4) 0.33660(19) 0.40521(13) 0.0330(9) Uani 1 1 d . . . . .
C48 C 0.6123(5) 0.3125(2) 0.44750(15) 0.0516(12) Uani 1 1 d . . . . .
H48 H 0.554884 0.270300 0.453095 0.062 Uiso 1 1 calc R U . . .
C49 C 0.7038(5) 0.3481(2) 0.48176(16) 0.0551(13) Uani 1 1 d . . . . .
H49 H 0.709356 0.330954 0.510550 0.066 Uiso 1 1 calc R U . F 1
C50 C 0.7856(5) 0.4083(2) 0.47311(17) 0.0496(12) Uani 0.635(7) 1 d . U P G 1
F2 F 0.8707(5) 0.4446(2) 0.50585(16) 0.0755(18) Uani 0.635(7) 1 d . U P G 1
C56 C 0.3329(6) 0.3926(3) 0.26263(17) 0.0639(14) Uani 0.635(7) 1 d . U P G 1
H56 H 0.293749 0.413346 0.239427 0.077 Uiso 0.635(7) 1 calc R U P G 1
C50' C 0.7856(5) 0.4083(2) 0.47311(17) 0.0496(12) Uani 0.365(7) 1 d . U P G 2
H50' H 0.846064 0.434428 0.496677 0.060 Uiso 0.365(7) 1 calc R U P G 2
C56' C 0.3329(6) 0.3926(3) 0.26263(17) 0.0639(14) Uani 0.365(7) 1 d . U P G 2
F2' F 0.2638(11) 0.4190(4) 0.2343(3) 0.098(4) Uani 0.365(7) 1 d . U P G 2
C51 C 0.7829(4) 0.4321(2) 0.43116(17) 0.0487(12) Uani 1 1 d . . . . .
H51 H 0.843867 0.473224 0.425513 0.058 Uiso 1 1 calc R U . G 1
C52 C 0.6902(4) 0.3959(2) 0.39662(15) 0.0388(10) Uani 1 1 d . . . . .
H52 H 0.688388 0.412151 0.367452 0.047 Uiso 1 1 calc R U . . .
C53 C 0.4467(4) 0.33195(19) 0.33114(13) 0.0344(9) Uani 1 1 d . . . . .
C54 C 0.4361(4) 0.3988(2) 0.33724(15) 0.0433(11) Uani 1 1 d . . . . .
H54 H 0.468181 0.424422 0.365257 0.052 Uiso 1 1 calc R U . . .
C55 C 0.3791(5) 0.4291(2) 0.30311(16) 0.0571(13) Uani 1 1 d . . . . .
H55 H 0.372463 0.474979 0.307924 0.068 Uiso 1 1 calc R U . G 1
C57 C 0.3425(6) 0.3259(2) 0.25514(17) 0.0617(15) Uani 1 1 d . . . . .
H57 H 0.311323 0.300791 0.226862 0.074 Uiso 1 1 calc R U . G 1
C58 C 0.3984(5) 0.2962(2) 0.28955(15) 0.0477(12) Uani 1 1 d . . . . .
H58 H 0.403983 0.250127 0.284638 0.057 Uiso 1 1 calc R U . . .
C59 C 0.6712(4) 0.23474(19) 0.33456(13) 0.0329(9) Uani 1 1 d . . . . .
C60 C 0.7225(4) 0.2826(2) 0.30439(14) 0.0423(11) Uani 1 1 d . . . . .
H60 H 0.671719 0.313787 0.295410 0.051 Uiso 1 1 calc R U . . .
C61 C 0.8474(5) 0.2849(2) 0.28738(15) 0.0483(12) Uani 1 1 d . . . . .
H61 H 0.880586 0.317312 0.266647 0.058 Uiso 1 1 calc R U . . .
C62 C 0.9229(5) 0.2407(2) 0.30037(15) 0.0497(12) Uani 1 1 d . . . . .
H62 H 1.008047 0.242703 0.288781 0.060 Uiso 1 1 calc R U . . .
C63 C 0.8747(4) 0.1936(2) 0.33024(16) 0.0482(12) Uani 1 1 d . . . . .
H63 H 0.926682 0.162984 0.339256 0.058 Uiso 1 1 calc R U . . .
C64 C 0.7502(4) 0.1906(2) 0.34724(14) 0.0419(11) Uani 1 1 d . . . . .
H64 H 0.718254 0.157876 0.367897 0.050 Uiso 1 1 calc R U . . .
C65 C 0.4527(4) 0.10261(18) 0.35102(13) 0.0310(9) Uani 1 1 d . . . . .
C66 C 0.4716(4) 0.0796(2) 0.30713(14) 0.0402(10) Uani 1 1 d . . . . .
H66 H 0.478051 0.109961 0.283962 0.048 Uiso 1 1 calc R U . . .
C67 C 0.4809(5) 0.0140(2) 0.29685(17) 0.0539(13) Uani 1 1 d . . . . .
H67 H 0.495283 -0.000564 0.266850 0.065 Uiso 1 1 calc R U . . .
C68 C 0.4696(5) -0.0309(2) 0.32993(19) 0.0587(14) Uani 1 1 d . . . . .
H68 H 0.477308 -0.076206 0.322784 0.070 Uiso 1 1 calc R U . . .
C69 C 0.4471(4) -0.0102(2) 0.37341(18) 0.0502(12) Uani 1 1 d . . . . .
H69 H 0.437500 -0.041506 0.396047 0.060 Uiso 1 1 calc R U . . .
C70 C 0.4384(4) 0.0564(2) 0.38401(15) 0.0402(10) Uani 1 1 d . . . . .
H70 H 0.422585 0.070565 0.413940 0.048 Uiso 1 1 calc R U . . .
C71 C 0.2163(4) 0.14466(18) 0.39818(13) 0.0294(9) Uani 1 1 d . . . . .
C72 C 0.1419(4) 0.09466(19) 0.36610(15) 0.0390(10) Uani 1 1 d . . . . .
H72 H 0.167204 0.092682 0.335873 0.047 Uiso 1 1 calc R U . . .
C73 C 0.0315(4) 0.0480(2) 0.37837(17) 0.0491(12) Uani 1 1 d . . . . .
H73 H -0.019691 0.014195 0.356436 0.059 Uiso 1 1 calc R U . . .
C74 C -0.0050(5) 0.0502(2) 0.42230(19) 0.0558(14) Uani 1 1 d . . . . .
H74 H -0.081130 0.018024 0.430586 0.067 Uiso 1 1 calc R U . . .
C75 C 0.0690(4) 0.0990(2) 0.45399(17) 0.0510(12) Uani 1 1 d . . . . .
H75 H 0.044801 0.100199 0.484363 0.061 Uiso 1 1 calc R U . . .
C76 C 0.1774(4) 0.1459(2) 0.44194(14) 0.0403(10) Uani 1 1 d . . . . .
H76 H 0.226955 0.179964 0.464032 0.048 Uiso 1 1 calc R U . . .
C77 C 0.2766(4) 0.30638(19) 0.41145(13) 0.0325(9) Uani 1 1 d . . . . .
C78 C 0.1405(5) 0.2912(3) 0.39822(19) 0.0648(15) Uani 1 1 d . . . . .
H78 H 0.103119 0.252090 0.377987 0.078 Uiso 1 1 calc R U . . .
C79 C 0.0572(5) 0.3315(3) 0.4138(2) 0.0801(19) Uani 1 1 d . . . . .
H79 H -0.035766 0.319990 0.404175 0.096 Uiso 1 1 calc R U . . .
C80 C 0.1097(5) 0.3881(2) 0.44300(18) 0.0576(13) Uani 1 1 d . . . . .
H80 H 0.053392 0.416090 0.453667 0.069 Uiso 1 1 calc R U . . .
C81 C 0.2431(5) 0.4039(2) 0.45662(15) 0.0476(11) Uani 1 1 d . . . . .
H81 H 0.279645 0.443232 0.476756 0.057 Uiso 1 1 calc R U . . .
C82 C 0.3264(4) 0.3632(2) 0.44136(15) 0.0434(11) Uani 1 1 d . . . . .
H82 H 0.418858 0.374582 0.451665 0.052 Uiso 1 1 calc R U . . .
C83 C 0.3289(4) 0.15967(18) 0.11455(13) 0.0297(9) Uani 1 1 d . . . . .
C84 C 0.4755(4) 0.18971(19) 0.13311(12) 0.0293(9) Uani 1 1 d . . . . .
C85 C 0.5046(4) 0.25773(19) 0.13172(12) 0.0310(9) Uani 1 1 d . . . . .
C86 C 0.3867(4) 0.27830(19) 0.11217(13) 0.0325(9) Uani 1 1 d . . . . .
C87 C 0.2844(4) 0.22279(19) 0.10023(13) 0.0302(9) Uani 1 1 d . . . . .
C88 C 0.3276(4) 0.11015(19) 0.07256(12) 0.0291(9) Uani 1 1 d . . . . .
C89 C 0.4054(4) 0.1355(2) 0.03737(14) 0.0408(10) Uani 1 1 d . . . . .
H89 H 0.450508 0.182294 0.039210 0.049 Uiso 1 1 calc R U . . .
C90 C 0.4172(5) 0.0928(3) -0.00010(14) 0.0490(12) Uani 1 1 d . . . . .
H90 H 0.470881 0.110140 -0.023614 0.059 Uiso 1 1 calc R U . H 1
C91 C 0.3508(5) 0.0259(3) -0.00275(15) 0.0480(12) Uani 0.52 1 d . U P I 1
F3 F 0.3604(5) -0.0109(3) -0.04007(15) 0.0580(14) Uani 0.52 1 d . U P I 1
C97 C 0.1294(5) 0.0760(3) 0.23021(15) 0.0546(13) Uani 0.52 1 d . U P J 1
H97 H 0.086864 0.058147 0.255800 0.066 Uiso 0.52 1 calc R U P J 1
C121 C -0.1035(4) 0.2112(2) 0.03367(15) 0.0457(11) Uani 0.52 1 d . U P K 1
H121 H -0.190541 0.209099 0.020032 0.055 Uiso 0.52 1 calc R U P K 1
C103 C 0.7215(5) 0.0687(2) 0.19134(17) 0.0514(12) Uani 0.52 1 d . U P L 1
H103 H 0.775517 0.041972 0.204635 0.062 Uiso 0.52 1 calc R U P L 1
C109 C 0.8876(5) 0.3880(3) 0.17673(18) 0.0592(14) Uani 0.52 1 d . U P M 1
H109 H 0.972821 0.416670 0.186896 0.071 Uiso 0.52 1 calc R U P M 1
C91' C 0.3508(5) 0.0259(3) -0.00275(15) 0.0480(12) Uani 0.22 1 d . U P I 2
H91' H 0.360561 -0.003374 -0.028058 0.058 Uiso 0.22 1 calc R U P I 2
C97' C 0.1294(5) 0.0760(3) 0.23021(15) 0.0546(13) Uani 0.22 1 d . U P J 2
F3' F 0.0470(17) 0.0582(9) 0.2616(5) 0.097(5) Uani 0.22 1 d . U P J 2
C221 C -0.1035(4) 0.2112(2) 0.03367(15) 0.0457(11) Uani 0.22 1 d . U P K 2
H221 H -0.190541 0.209099 0.020032 0.055 Uiso 0.22 1 calc R U P K 2
C203 C 0.7215(5) 0.0687(2) 0.19134(17) 0.0514(12) Uani 0.22 1 d . U P L 2
H203 H 0.775517 0.041972 0.204635 0.062 Uiso 0.22 1 calc R U P L 2
C209 C 0.8876(5) 0.3880(3) 0.17673(18) 0.0592(14) Uani 0.22 1 d . U P M 2
H209 H 0.972821 0.416670 0.186896 0.071 Uiso 0.22 1 calc R U P M 2
C91" C 0.3508(5) 0.0259(3) -0.00275(15) 0.0480(12) Uani 0.1 1 d . U P I 3
H91" H 0.360561 -0.003374 -0.028058 0.058 Uiso 0.1 1 calc R U P I 3
C97" C 0.1294(5) 0.0760(3) 0.23021(15) 0.0546(13) Uani 0.1 1 d . U P J 3
H97" H 0.086864 0.058147 0.255800 0.066 Uiso 0.1 1 calc R U P J 3
C321 C -0.1035(4) 0.2112(2) 0.03367(15) 0.0457(11) Uani 0.1 1 d . U P K 3
F3" F -0.224(2) 0.2058(11) 0.0140(7) 0.046(6) Uani 0.1 1 d . U P K 3
C303 C 0.7215(5) 0.0687(2) 0.19134(17) 0.0514(12) Uani 0.1 1 d . U P L 3
H303 H 0.775517 0.041972 0.204635 0.062 Uiso 0.1 1 calc R U P L 3
C309 C 0.8876(5) 0.3880(3) 0.17673(18) 0.0592(14) Uani 0.1 1 d . U P M 3
H309 H 0.972821 0.416670 0.186896 0.071 Uiso 0.1 1 calc R U P M 3
C910 C 0.3508(5) 0.0259(3) -0.00275(15) 0.0480(12) Uani 0.1 1 d . U P I 4
H910 H 0.360561 -0.003374 -0.028058 0.058 Uiso 0.1 1 calc R U P I 4
C970 C 0.1294(5) 0.0760(3) 0.23021(15) 0.0546(13) Uani 0.1 1 d . U P J 4
H970 H 0.086864 0.058147 0.255800 0.066 Uiso 0.1 1 calc R U P J 4
C421 C -0.1035(4) 0.2112(2) 0.03367(15) 0.0457(11) Uani 0.1 1 d . U P K 4
H421 H -0.190541 0.209099 0.020032 0.055 Uiso 0.1 1 calc R U P K 4
C403 C 0.7215(5) 0.0687(2) 0.19134(17) 0.0514(12) Uani 0.1 1 d . U P L 4
F33 F 0.790(3) 0.0279(16) 0.2133(11) 0.082(8) Uani 0.1 1 d . U P L 4
C409 C 0.8876(5) 0.3880(3) 0.17673(18) 0.0592(14) Uani 0.1 1 d . U P M 4
H409 H 0.972821 0.416670 0.186896 0.071 Uiso 0.1 1 calc R U P M 4
C911 C 0.3508(5) 0.0259(3) -0.00275(15) 0.0480(12) Uani 0.06 1 d . U P I 5
H911 H 0.360561 -0.003374 -0.028058 0.058 Uiso 0.06 1 calc R U P I 5
C971 C 0.1294(5) 0.0760(3) 0.23021(15) 0.0546(13) Uani 0.06 1 d . U P J 5
H971 H 0.086864 0.058147 0.255800 0.066 Uiso 0.06 1 calc R U P J 5
C521 C -0.1035(4) 0.2112(2) 0.03367(15) 0.0457(11) Uani 0.06 1 d . U P K 5
H521 H -0.190541 0.209099 0.020032 0.055 Uiso 0.06 1 calc R U P K 5
C503 C 0.7215(5) 0.0687(2) 0.19134(17) 0.0514(12) Uani 0.06 1 d . U P L 5
H503 H 0.775517 0.041972 0.204635 0.062 Uiso 0.06 1 calc R U P L 5
C509 C 0.8876(5) 0.3880(3) 0.17673(18) 0.0592(14) Uani 0.06 1 d . U P M 5
F333 F 1.014(5) 0.411(2) 0.1917(16) 0.077(11) Uani 0.06 1 d . U P M 5
C92 C 0.2705(4) -0.0001(2) 0.03009(14) 0.0429(11) Uani 1 1 d . . . . .
H92 H 0.223861 -0.046705 0.027272 0.052 Uiso 1 1 calc R U . I 1
C93 C 0.2574(4) 0.04241(19) 0.06783(13) 0.0326(9) Uani 1 1 d . . . . .
H93 H 0.200059 0.024778 0.090384 0.039 Uiso 1 1 calc R U . . .
C94 C 0.2549(4) 0.12895(19) 0.15464(13) 0.0326(9) Uani 1 1 d . . . . .
C95 C 0.2753(4) 0.0691(2) 0.17099(13) 0.0390(10) Uani 1 1 d . . . . .
H95 H 0.334239 0.045975 0.156538 0.047 Uiso 1 1 calc R U . . .
C96 C 0.2108(4) 0.0423(2) 0.20827(14) 0.0469(11) Uani 1 1 d . . . . .
H96 H 0.223894 0.000683 0.218263 0.056 Uiso 1 1 calc R U . J 1
C98 C 0.1081(5) 0.1360(3) 0.21548(16) 0.0584(14) Uani 1 1 d . . . . .
H98 H 0.050906 0.159337 0.230764 0.070 Uiso 1 1 calc R U . J 1
C99 C 0.1713(4) 0.1623(2) 0.17796(15) 0.0452(11) Uani 1 1 d . . . . .
H99 H 0.157043 0.203840 0.168119 0.054 Uiso 1 1 calc R U . . .
C100 C 0.5623(4) 0.14790(19) 0.15220(13) 0.0308(9) Uani 1 1 d . . . . .
C101 C 0.5935(4) 0.0933(2) 0.12730(14) 0.0406(10) Uani 1 1 d . . . . .
H101 H 0.560135 0.082617 0.096562 0.049 Uiso 1 1 calc R U . . .
C102 C 0.6722(4) 0.0546(2) 0.14671(16) 0.0487(12) Uani 1 1 d . . . . .
H102 H 0.692639 0.017827 0.129137 0.058 Uiso 1 1 calc R U . L 1
C104 C 0.6909(5) 0.1222(2) 0.21623(15) 0.0494(12) Uani 1 1 d . . . . .
H104 H 0.724443 0.132532 0.246965 0.059 Uiso 1 1 calc R U . L 1
C105 C 0.6128(4) 0.1609(2) 0.19726(14) 0.0417(11) Uani 1 1 d . . . . .
H105 H 0.592538 0.197320 0.215225 0.050 Uiso 1 1 calc R U . . .
C106 C 0.6369(4) 0.3045(2) 0.14688(13) 0.0345(10) Uani 1 1 d . . . . .
C107 C 0.6461(4) 0.3628(2) 0.17565(13) 0.0401(10) Uani 1 1 d . . . . .
H107 H 0.566702 0.374448 0.185070 0.048 Uiso 1 1 calc R U . . .
C108 C 0.7720(5) 0.4042(2) 0.19070(15) 0.0506(12) Uani 1 1 d . . . . .
H108 H 0.778034 0.443669 0.210645 0.061 Uiso 1 1 calc R U . M 1
C110 C 0.8805(5) 0.3303(3) 0.14804(18) 0.0590(14) Uani 1 1 d . . . . .
H110 H 0.960137 0.318796 0.138760 0.071 Uiso 1 1 calc R U . M 1
C111 C 0.7543(4) 0.2891(2) 0.13292(15) 0.0444(11) Uani 1 1 d . . . . .
H111 H 0.748702 0.249959 0.112728 0.053 Uiso 1 1 calc R U . . .
C112 C 0.3827(4) 0.35019(19) 0.10659(13) 0.0346(9) Uani 1 1 d . . . . .
C113 C 0.4693(4) 0.3893(2) 0.07864(15) 0.0433(11) Uani 1 1 d . . . . .
H113 H 0.535211 0.370852 0.064413 0.052 Uiso 1 1 calc R U . . .
C114 C 0.4594(5) 0.4550(2) 0.07163(16) 0.0555(13) Uani 1 1 d . . . . .
H114 H 0.517555 0.481247 0.052312 0.067 Uiso 1 1 calc R U . . .
C115 C 0.3641(6) 0.4821(2) 0.09296(18) 0.0590(14) Uani 1 1 d . . . . .
H115 H 0.357218 0.527093 0.088103 0.071 Uiso 1 1 calc R U . . .
C116 C 0.2803(5) 0.4448(2) 0.12083(17) 0.0546(13) Uani 1 1 d . . . . .
H116 H 0.215265 0.463678 0.135184 0.066 Uiso 1 1 calc R U . . .
C117 C 0.2901(4) 0.3791(2) 0.12822(14) 0.0419(11) Uani 1 1 d . . . . .
H117 H 0.233012 0.353755 0.148225 0.050 Uiso 1 1 calc R U . . .
C118 C 0.1520(4) 0.21919(19) 0.07612(13) 0.0332(9) Uani 1 1 d . . . . .
C119 C 0.1274(4) 0.2699(2) 0.05012(13) 0.0374(10) Uani 1 1 d . . . . .
H119 H 0.199116 0.307903 0.046417 0.045 Uiso 1 1 calc R U . . .
C120 C 0.0012(4) 0.2669(2) 0.02938(14) 0.0440(11) Uani 1 1 d . . . . .
H120 H -0.013163 0.302902 0.012359 0.053 Uiso 1 1 calc R U . K 1
C122 C -0.0815(4) 0.1592(2) 0.05750(15) 0.0436(11) Uani 1 1 d . . . . .
H122 H -0.152909 0.120575 0.059915 0.052 Uiso 1 1 calc R U . K 1
C123 C 0.0448(4) 0.1625(2) 0.07829(14) 0.0399(10) Uani 1 1 d . . . . .
H123 H 0.058815 0.125524 0.094323 0.048 Uiso 1 1 calc R U . . .
C124 C 0.8331(4) 0.65176(19) 0.12961(13) 0.0343(9) Uani 1 1 d . . . . .
C125 C 0.9784(4) 0.68470(19) 0.14822(12) 0.0321(9) Uani 1 1 d . . . . .
C126 C 1.0105(4) 0.75078(19) 0.13871(12) 0.0322(9) Uani 1 1 d . . . . .
C127 C 0.8930(4) 0.76685(19) 0.11457(13) 0.0339(9) Uani 1 1 d . . . . .
C128 C 0.7882(4) 0.7112(2) 0.10862(13) 0.0348(9) Uani 1 1 d . . . . .
C129 C 0.8400(4) 0.5932(2) 0.09440(14) 0.0362(10) Uani 1 1 d . . . . .
C130 C 0.8446(5) 0.6041(2) 0.04870(15) 0.0480(12) Uani 1 1 d . . . . .
H130 H 0.843865 0.648014 0.039567 0.058 Uiso 1 1 calc R U . . .
C131 C 0.8501(5) 0.5528(3) 0.01647(16) 0.0538(13) Uani 1 1 d . . . . .
H131 H 0.851780 0.561096 -0.014573 0.065 Uiso 1 1 calc R U . N 1
C132 C 0.8531(5) 0.4900(3) 0.02966(18) 0.0554(12) Uani 0.54 1 d . U P O 1
F4 F 0.8491(6) 0.4364(3) 0.0000(2) 0.0882(18) Uani 0.54 1 d . U P O 1
C138 C 0.5910(5) 0.5996(3) 0.24263(16) 0.0501(11) Uani 0.54 1 d . U P P 1
H138 H 0.540639 0.588257 0.268016 0.060 Uiso 0.54 1 calc R U P P 1
C162 C 0.3941(5) 0.7052(3) 0.0531(2) 0.0718(14) Uani 0.54 1 d . U P Q 1
H162 H 0.307830 0.705139 0.039676 0.086 Uiso 0.54 1 calc R U P Q 1
C232 C 0.8531(5) 0.4900(3) 0.02966(18) 0.0554(12) Uani 0.25 1 d . U P O 2
H232 H 0.854011 0.454113 0.007412 0.067 Uiso 0.25 1 calc R U P O 2
C238 C 0.5910(5) 0.5996(3) 0.24263(16) 0.0501(11) Uani 0.25 1 d . U P P 2
F4' F 0.5223(12) 0.5847(6) 0.2753(4) 0.070(3) Uani 0.25 1 d . U P P 2
C262 C 0.3941(5) 0.7052(3) 0.0531(2) 0.0718(14) Uani 0.25 1 d . U P Q 2
H262 H 0.307830 0.705139 0.039676 0.086 Uiso 0.25 1 calc R U P Q 2
C332 C 0.8531(5) 0.4900(3) 0.02966(18) 0.0554(12) Uani 0.21 1 d . U P O 3
H332 H 0.854011 0.454113 0.007412 0.067 Uiso 0.21 1 calc R U P O 3
C338 C 0.5910(5) 0.5996(3) 0.24263(16) 0.0501(11) Uani 0.21 1 d . U P P 3
H338 H 0.540639 0.588257 0.268016 0.060 Uiso 0.21 1 calc R U P P 3
C362 C 0.3941(5) 0.7052(3) 0.0531(2) 0.0718(14) Uani 0.21 1 d . U P Q 3
F4" F 0.2726(14) 0.7056(8) 0.0369(6) 0.091(4) Uani 0.21 1 d . U P Q 3
C133 C 0.8547(4) 0.4776(2) 0.07437(16) 0.0489(12) Uani 1 1 d . . . . .
H133 H 0.859431 0.434025 0.083151 0.059 Uiso 1 1 calc R U . O 1
C134 C 0.8494(4) 0.5293(2) 0.10647(15) 0.0424(11) Uani 1 1 d . . . . .
H134 H 0.852149 0.520985 0.137515 0.051 Uiso 1 1 calc R U . . .
C135 C 0.7421(4) 0.6313(2) 0.16870(13) 0.0344(9) Uani 1 1 d . . . . .
C136 C 0.6483(4) 0.5702(2) 0.16848(14) 0.0377(10) Uani 1 1 d . . . . .
H136 H 0.634077 0.538643 0.142475 0.045 Uiso 1 1 calc R U . . .
C137 C 0.5747(4) 0.5540(2) 0.20546(15) 0.0453(11) Uani 1 1 d . . . . .
H137 H 0.512557 0.511040 0.205010 0.054 Uiso 1 1 calc R U . P 1
C139 C 0.6800(5) 0.6618(3) 0.24332(16) 0.0521(12) Uani 1 1 d . . . . .
H139 H 0.690270 0.693801 0.268939 0.063 Uiso 1 1 calc R U . P 1
C140 C 0.7544(5) 0.6776(2) 0.20688(15) 0.0473(11) Uani 1 1 d . . . . .
H140 H 0.815430 0.720883 0.207564 0.057 Uiso 1 1 calc R U . . .
C141 C 1.0671(4) 0.64609(19) 0.16948(13) 0.0338(9) Uani 1 1 d . . . . .
C142 C 1.0255(4) 0.6039(2) 0.20445(14) 0.0388(10) Uani 1 1 d . . . . .
H142 H 0.938888 0.600505 0.215200 0.047 Uiso 1 1 calc R U . . .
C143 C 1.1112(5) 0.5676(2) 0.22312(15) 0.0445(11) Uani 1 1 d . . . . .
H143 H 1.082118 0.539045 0.246429 0.053 Uiso 1 1 calc R U . . .
C144 C 1.2378(5) 0.5722(2) 0.20836(15) 0.0463(11) Uani 1 1 d . . . . .
H144 H 1.295795 0.547283 0.221482 0.056 Uiso 1 1 calc R U . . .
C145 C 1.2797(5) 0.6139(2) 0.17389(15) 0.0477(11) Uani 1 1 d . . . . .
H145 H 1.366709 0.617283 0.163424 0.057 Uiso 1 1 calc R U . . .
C146 C 1.1952(4) 0.6503(2) 0.15493(14) 0.0400(10) Uani 1 1 d . . . . .
H146 H 1.225118 0.678551 0.131587 0.048 Uiso 1 1 calc R U . . .
C147 C 1.1388(4) 0.80186(19) 0.15077(13) 0.0347(9) Uani 1 1 d . . . . .
C148 C 1.1955(4) 0.8111(2) 0.19477(15) 0.0434(11) Uani 1 1 d . . . . .
H148 H 1.152239 0.784205 0.217036 0.052 Uiso 1 1 calc R U . . .
C149 C 1.3141(5) 0.8588(2) 0.20655(17) 0.0519(13) Uani 1 1 d . . . . .
H149 H 1.352352 0.864173 0.236811 0.062 Uiso 1 1 calc R U . . .
C150 C 1.3781(5) 0.8989(2) 0.17492(18) 0.0559(13) Uani 1 1 d . . . . .
H150 H 1.460340 0.931408 0.183166 0.067 Uiso 1 1 calc R U . . .
C151 C 1.3216(5) 0.8912(2) 0.13147(17) 0.0480(12) Uani 1 1 d . . . . .
H151 H 1.363965 0.919171 0.109584 0.058 Uiso 1 1 calc R U . . .
C152 C 1.2035(4) 0.8430(2) 0.11935(15) 0.0407(10) Uani 1 1 d . . . . .
H152 H 1.165796 0.837889 0.089035 0.049 Uiso 1 1 calc R U . . .
C153 C 0.8971(4) 0.83609(19) 0.10004(13) 0.0325(9) Uani 1 1 d . . . . .
C154 C 0.9218(4) 0.8923(2) 0.13149(14) 0.0424(11) Uani 1 1 d . . . . .
H154 H 0.931385 0.886135 0.162766 0.051 Uiso 1 1 calc R U . . .
C155 C 0.9327(4) 0.9568(2) 0.11808(17) 0.0487(12) Uani 1 1 d . . . . .
H155 H 0.948543 0.994786 0.139984 0.058 Uiso 1 1 calc R U . . .
C156 C 0.9204(4) 0.9662(2) 0.07236(17) 0.0465(12) Uani 1 1 d . . . . .
H156 H 0.927560 1.010578 0.062796 0.056 Uiso 1 1 calc R U . . .
C157 C 0.8977(4) 0.9108(2) 0.04108(15) 0.0428(11) Uani 1 1 d . . . . .
H157 H 0.891191 0.917297 0.009779 0.051 Uiso 1 1 calc R U . . .
C158 C 0.8843(4) 0.8462(2) 0.05453(14) 0.0379(10) Uani 1 1 d . . . . .
H158 H 0.866186 0.808277 0.032529 0.045 Uiso 1 1 calc R U . . .
C159 C 0.6504(4) 0.7075(2) 0.08981(14) 0.0361(10) Uani 1 1 d . . . . .
C160 C 0.5926(5) 0.7613(3) 0.0977(2) 0.0772(18) Uani 1 1 d . . . . .
H160 H 0.641518 0.800564 0.115959 0.093 Uiso 1 1 calc R U . . .
C161 C 0.4643(6) 0.7597(3) 0.0796(3) 0.104(3) Uani 1 1 d . . . . .
H161 H 0.425731 0.797294 0.086071 0.124 Uiso 1 1 calc R U . Q 1
C163 C 0.4461(5) 0.6507(3) 0.04560(17) 0.0632(14) Uani 1 1 d . . . . .
H163 H 0.395998 0.611689 0.027383 0.076 Uiso 1 1 calc R U . Q 1
C164 C 0.5728(5) 0.6517(3) 0.06448(17) 0.0564(13) Uani 1 1 d . . . . .
H164 H 0.607291 0.612283 0.059739 0.068 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C5 1.539(5) . ?
C1 C2 1.541(5) . ?
C1 C6 1.542(5) . ?
C1 C12 1.544(5) . ?
C2 C3 1.352(5) . ?
C2 C18 1.485(5) . ?
C3 C24 1.482(5) . ?
C3 C4 1.490(5) . ?
C4 C5 1.360(5) . ?
C4 C30 1.484(5) . ?
C5 C36 1.483(5) . ?
C6 C11 1.385(5) . ?
C6 C7 1.392(5) . ?
C7 C8 1.384(6) . ?
C7 H7 0.9500 . ?
C8 C999 1.382(6) . ?
C8 C9" 1.382(6) . ?
C8 C9 1.382(6) . ?
C8 C9' 1.382(6) . ?
C8 H8 0.9500 . ?
C9 F1 1.312(6) . ?
C9 C10 1.368(6) . ?
C15 C16 1.374(7) . ?
C15 C14 1.379(7) . ?
C15 H15 0.9500 . ?
C21 C22 1.369(6) . ?
C21 C20 1.381(6) . ?
C21 H21 0.9500 . ?
C39 C38 1.369(6) . ?
C39 C40 1.377(6) . ?
C39 H39 0.9500 . ?
C9' C10 1.368(6) . ?
C9' H9' 0.9500 . ?
C15' F1' 1.284(12) . ?
C15' C16 1.374(7) . ?
C15' C14 1.379(7) . ?
C21' C22 1.369(6) . ?
C21' C20 1.381(6) . ?
C21' H21' 0.9500 . ?
C39' C38 1.369(6) . ?
C39' C40 1.377(6) . ?
C39' H39' 0.9500 . ?
C9" C10 1.368(6) . ?
C9" H9" 0.9500 . ?
C15" C16 1.374(7) . ?
C15" C14 1.379(7) . ?
C15" H15" 0.9500 . ?
C21" F1" 1.328(12) . ?
C21" C22 1.369(6) . ?
C21" C20 1.381(6) . ?
C39" C38 1.369(6) . ?
C39" C40 1.377(6) . ?
C39" H39" 0.9500 . ?
C999 C10 1.368(6) . ?
C999 H999 0.9500 . ?
C015 C16 1.374(7) . ?
C015 C14 1.379(7) . ?
C015 H015 0.9500 . ?
C211 C22 1.369(6) . ?
C211 C20 1.381(6) . ?
C211 H211 0.9500 . ?
C390 F11 1.20(4) . ?
C390 C38 1.369(6) . ?
C390 C40 1.377(6) . ?
C10 C11 1.389(5) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C12 C17 1.393(6) . ?
C12 C13 1.399(5) . ?
C13 C14 1.389(5) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C16 C17 1.390(6) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 C23 1.390(5) . ?
C18 C19 1.393(5) . ?
C19 C20 1.391(5) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C22 C23 1.388(6) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C24 C29 1.381(5) . ?
C24 C25 1.394(5) . ?
C25 C26 1.383(6) . ?
C25 H25 0.9500 . ?
C26 C27 1.376(7) . ?
C26 H26 0.9500 . ?
C27 C28 1.361(7) . ?
C27 H27 0.9500 . ?
C28 C29 1.392(6) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C30 C35 1.384(5) . ?
C30 C31 1.401(5) . ?
C31 C32 1.377(6) . ?
C31 H31 0.9500 . ?
C32 C33 1.383(6) . ?
C32 H32 0.9500 . ?
C33 C34 1.373(6) . ?
C33 H33 0.9500 . ?
C34 C35 1.395(6) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C36 C41 1.394(5) . ?
C36 C37 1.400(5) . ?
C37 C38 1.384(6) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
C40 C41 1.380(5) . ?
C40 H40 0.9500 . ?
C41 H41 0.9500 . ?
C42 C43 1.534(5) . ?
C42 C47 1.540(5) . ?
C42 C46 1.540(5) . ?
C42 C53 1.541(5) . ?
C43 C44 1.352(5) . ?
C43 C59 1.479(6) . ?
C44 C65 1.486(5) . ?
C44 C45 1.489(5) . ?
C45 C46 1.351(5) . ?
C45 C71 1.484(5) . ?
C46 C77 1.490(6) . ?
C47 C52 1.376(5) . ?
C47 C48 1.388(6) . ?
C48 C49 1.384(6) . ?
C48 H48 0.9500 . ?
C49 C50' 1.360(6) . ?
C49 C50 1.360(6) . ?
C49 H49 0.9500 . ?
C50 F2 1.325(6) . ?
C50 C51 1.370(6) . ?
C56 C55 1.367(6) . ?
C56 C57 1.382(7) . ?
C56 H56 0.9500 . ?
C50' C51 1.370(6) . ?
C50' H50' 0.9500 . ?
C56' F2' 1.293(9) . ?
C56' C55 1.367(6) . ?
C56' C57 1.382(7) . ?
C51 C52 1.399(6) . ?
C51 H51 0.9500 . ?
C52 H52 0.9500 . ?
C53 C54 1.383(5) . ?
C53 C58 1.392(6) . ?
C54 C55 1.392(6) . ?
C54 H54 0.9500 . ?
C55 H55 0.9500 . ?
C57 C58 1.386(6) . ?
C57 H57 0.9500 . ?
C58 H58 0.9500 . ?
C59 C64 1.397(6) . ?
C59 C60 1.400(6) . ?
C60 C61 1.396(6) . ?
C60 H60 0.9500 . ?
C61 C62 1.374(7) . ?
C61 H61 0.9500 . ?
C62 C63 1.376(6) . ?
C62 H62 0.9500 . ?
C63 C64 1.388(6) . ?
C63 H63 0.9500 . ?
C64 H64 0.9500 . ?
C65 C70 1.393(5) . ?
C65 C66 1.394(5) . ?
C66 C67 1.369(6) . ?
C66 H66 0.9500 . ?
C67 C68 1.378(7) . ?
C67 H67 0.9500 . ?
C68 C69 1.379(7) . ?
C68 H68 0.9500 . ?
C69 C70 1.389(6) . ?
C69 H69 0.9500 . ?
C70 H70 0.9500 . ?
C71 C76 1.382(5) . ?
C71 C72 1.394(5) . ?
C72 C73 1.381(6) . ?
C72 H72 0.9500 . ?
C73 C74 1.379(7) . ?
C73 H73 0.9500 . ?
C74 C75 1.372(7) . ?
C74 H74 0.9500 . ?
C75 C76 1.367(6) . ?
C75 H75 0.9500 . ?
C76 H76 0.9500 . ?
C77 C82 1.382(5) . ?
C77 C78 1.386(6) . ?
C78 C79 1.388(7) . ?
C78 H78 0.9500 . ?
C79 C80 1.372(7) . ?
C79 H79 0.9500 . ?
C80 C81 1.362(6) . ?
C80 H80 0.9500 . ?
C81 C82 1.392(6) . ?
C81 H81 0.9500 . ?
C82 H82 0.9500 . ?
C83 C87 1.534(5) . ?
C83 C84 1.539(5) . ?
C83 C94 1.540(5) . ?
C83 C88 1.543(5) . ?
C84 C85 1.345(5) . ?
C84 C100 1.481(5) . ?
C85 C86 1.471(6) . ?
C85 C106 1.488(5) . ?
C86 C87 1.359(5) . ?
C86 C112 1.487(5) . ?
C87 C118 1.484(5) . ?
C88 C93 1.387(5) . ?
C88 C89 1.405(5) . ?
C89 C90 1.390(6) . ?
C89 H89 0.9500 . ?
C90 C911 1.363(7) . ?
C90 C910 1.363(7) . ?
C90 C91 1.363(7) . ?
C90 C91' 1.363(7) . ?
C90 C91" 1.363(7) . ?
C90 H90 0.9500 . ?
C91 F3 1.315(6) . ?
C91 C92 1.367(6) . ?
C97 C96 1.361(7) . ?
C97 C98 1.380(7) . ?
C97 H97 0.9500 . ?
C121 C122 1.363(6) . ?
C121 C120 1.385(6) . ?
C121 H121 0.9500 . ?
C103 C104 1.376(6) . ?
C103 C102 1.380(6) . ?
C103 H103 0.9500 . ?
C109 C108 1.380(7) . ?
C109 C110 1.383(7) . ?
C109 H109 0.9500 . ?
C91' C92 1.367(6) . ?
C91' H91' 0.9500 . ?
C97' F3' 1.307(13) . ?
C97' C96 1.361(7) . ?
C97' C98 1.380(7) . ?
C221 C122 1.363(6) . ?
C221 C120 1.385(6) . ?
C221 H221 0.9500 . ?
C203 C104 1.376(6) . ?
C203 C102 1.380(6) . ?
C203 H203 0.9500 . ?
C209 C108 1.380(7) . ?
C209 C110 1.383(7) . ?
C209 H209 0.9500 . ?
C91" C92 1.367(6) . ?
C91" H91" 0.9500 . ?
C97" C96 1.361(7) . ?
C97" C98 1.380(7) . ?
C97" H97" 0.9500 . ?
C321 F3" 1.31(2) . ?
C321 C122 1.363(6) . ?
C321 C120 1.385(6) . ?
C303 C104 1.376(6) . ?
C303 C102 1.380(6) . ?
C303 H303 0.9500 . ?
C309 C108 1.380(7) . ?
C309 C110 1.383(7) . ?
C309 H309 0.9500 . ?
C910 C92 1.367(6) . ?
C910 H910 0.9500 . ?
C970 C96 1.361(7) . ?
C970 C98 1.380(7) . ?
C970 H970 0.9500 . ?
C421 C122 1.363(6) . ?
C421 C120 1.385(6) . ?
C421 H421 0.9500 . ?
C403 F33 1.38(3) . ?
C403 C104 1.376(6) . ?
C403 C102 1.380(6) . ?
C409 C108 1.380(7) . ?
C409 C110 1.383(7) . ?
C409 H409 0.9500 . ?
C911 C92 1.367(6) . ?
C911 H911 0.9500 . ?
C971 C96 1.361(7) . ?
C971 C98 1.380(7) . ?
C971 H971 0.9500 . ?
C521 C122 1.363(6) . ?
C521 C120 1.385(6) . ?
C521 H521 0.9500 . ?
C503 C104 1.376(6) . ?
C503 C102 1.380(6) . ?
C503 H503 0.9500 . ?
C509 F333 1.31(4) . ?
C509 C108 1.380(7) . ?
C509 C110 1.383(7) . ?
C92 C93 1.398(5) . ?
C92 H92 0.9500 . ?
C93 H93 0.9500 . ?
C94 C95 1.393(6) . ?
C94 C99 1.393(6) . ?
C95 C96 1.400(6) . ?
C95 H95 0.9500 . ?
C96 H96 0.9500 . ?
C98 C99 1.397(6) . ?
C98 H98 0.9500 . ?
C99 H99 0.9500 . ?
C100 C105 1.394(5) . ?
C100 C101 1.397(5) . ?
C101 C102 1.380(6) . ?
C101 H101 0.9500 . ?
C102 H102 0.9500 . ?
C104 C105 1.370(6) . ?
C104 H104 0.9500 . ?
C105 H105 0.9500 . ?
C106 C111 1.390(6) . ?
C106 C107 1.390(5) . ?
C107 C108 1.397(6) . ?
C107 H107 0.9500 . ?
C108 H108 0.9500 . ?
C110 C111 1.397(6) . ?
C110 H110 0.9500 . ?
C111 H111 0.9500 . ?
C112 C117 1.390(6) . ?
C112 C113 1.398(6) . ?
C113 C114 1.387(6) . ?
C113 H113 0.9500 . ?
C114 C115 1.390(7) . ?
C114 H114 0.9500 . ?
C115 C116 1.365(7) . ?
C115 H115 0.9500 . ?
C116 C117 1.388(6) . ?
C116 H116 0.9500 . ?
C117 H117 0.9500 . ?
C118 C119 1.389(5) . ?
C118 C123 1.400(5) . ?
C119 C120 1.389(6) . ?
C119 H119 0.9500 . ?
C120 H120 0.9500 . ?
C122 C123 1.389(6) . ?
C122 H122 0.9500 . ?
C123 H123 0.9500 . ?
C124 C125 1.539(5) . ?
C124 C128 1.543(5) . ?
C124 C129 1.543(6) . ?
C124 C135 1.549(5) . ?
C125 C126 1.356(5) . ?
C125 C141 1.476(6) . ?
C126 C147 1.480(5) . ?
C126 C127 1.482(6) . ?
C127 C128 1.358(5) . ?
C127 C153 1.489(5) . ?
C128 C159 1.475(6) . ?
C129 C134 1.392(6) . ?
C129 C130 1.393(6) . ?
C130 C131 1.376(6) . ?
C130 H130 0.9500 . ?
C131 C332 1.365(7) . ?
C131 C232 1.365(7) . ?
C131 C132 1.365(7) . ?
C131 H131 0.9500 . ?
C132 F4 1.342(7) . ?
C132 C133 1.370(7) . ?
C138 C137 1.367(6) . ?
C138 C139 1.371(6) . ?
C138 H138 0.9500 . ?
C162 C163 1.343(7) . ?
C162 C161 1.344(8) . ?
C162 H162 0.9500 . ?
C232 C133 1.370(7) . ?
C232 H232 0.9500 . ?
C238 F4' 1.245(11) . ?
C238 C137 1.367(6) . ?
C238 C139 1.371(6) . ?
C262 C163 1.343(7) . ?
C262 C161 1.344(8) . ?
C262 H262 0.9500 . ?
C332 C133 1.370(7) . ?
C332 H332 0.9500 . ?
C338 C137 1.367(6) . ?
C338 C139 1.371(6) . ?
C338 H338 0.9500 . ?
C362 F4" 1.312(14) . ?
C362 C163 1.343(7) . ?
C362 C161 1.344(8) . ?
C133 C134 1.378(6) . ?
C133 H133 0.9500 . ?
C134 H134 0.9500 . ?
C135 C136 1.380(5) . ?
C135 C140 1.401(6) . ?
C136 C137 1.384(6) . ?
C136 H136 0.9500 . ?
C137 H137 0.9500 . ?
C139 C140 1.373(6) . ?
C139 H139 0.9500 . ?
C140 H140 0.9500 . ?
C141 C146 1.392(6) . ?
C141 C142 1.413(6) . ?
C142 C143 1.389(6) . ?
C142 H142 0.9500 . ?
C143 C144 1.378(6) . ?
C143 H143 0.9500 . ?
C144 C145 1.397(6) . ?
C144 H144 0.9500 . ?
C145 C146 1.383(6) . ?
C145 H145 0.9500 . ?
C146 H146 0.9500 . ?
C147 C148 1.385(6) . ?
C147 C152 1.389(5) . ?
C148 C149 1.377(6) . ?
C148 H148 0.9500 . ?
C149 C150 1.379(7) . ?
C149 H149 0.9500 . ?
C150 C151 1.370(6) . ?
C150 H150 0.9500 . ?
C151 C152 1.379(6) . ?
C151 H151 0.9500 . ?
C152 H152 0.9500 . ?
C153 C158 1.387(5) . ?
C153 C154 1.388(5) . ?
C154 C155 1.374(6) . ?
C154 H154 0.9500 . ?
C155 C156 1.389(6) . ?
C155 H155 0.9500 . ?
C156 C157 1.373(6) . ?
C156 H156 0.9500 . ?
C157 C158 1.375(6) . ?
C157 H157 0.9500 . ?
C158 H158 0.9500 . ?
C159 C160 1.368(6) . ?
C159 C164 1.370(6) . ?
C160 C161 1.386(8) . ?
C160 H160 0.9500 . ?
C161 H161 0.9500 . ?
C163 C164 1.383(7) . ?
C163 H163 0.9500 . ?
C164 H164 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C5 C1 C2 102.6(3) . . ?
C5 C1 C6 109.4(3) . . ?
C2 C1 C6 110.2(3) . . ?
C5 C1 C12 111.9(3) . . ?
C2 C1 C12 104.7(3) . . ?
C6 C1 C12 116.9(3) . . ?
C3 C2 C18 127.7(3) . . ?
C3 C2 C1 109.3(3) . . ?
C18 C2 C1 122.4(3) . . ?
C2 C3 C24 125.9(3) . . ?
C2 C3 C4 109.4(3) . . ?
C24 C3 C4 124.7(3) . . ?
C5 C4 C30 126.4(4) . . ?
C5 C4 C3 109.9(3) . . ?
C30 C4 C3 123.7(3) . . ?
C4 C5 C36 128.0(3) . . ?
C4 C5 C1 108.6(3) . . ?
C36 C5 C1 123.4(3) . . ?
C11 C6 C7 118.3(4) . . ?
C11 C6 C1 124.1(3) . . ?
C7 C6 C1 117.6(3) . . ?
C8 C7 C6 121.6(4) . . ?
C8 C7 H7 119.2 . . ?
C6 C7 H7 119.2 . . ?
C999 C8 C7 118.3(4) . . ?
C9" C8 C7 118.3(4) . . ?
C9 C8 C7 118.3(4) . . ?
C9' C8 C7 118.3(4) . . ?
C9 C8 H8 120.9 . . ?
C7 C8 H8 120.9 . . ?
F1 C9 C10 120.1(5) . . ?
F1 C9 C8 118.2(5) . . ?
C10 C9 C8 121.6(4) . . ?
C16 C15 C14 120.3(4) . . ?
C16 C15 H15 119.8 . . ?
C14 C15 H15 119.8 . . ?
C22 C21 C20 120.3(4) . . ?
C22 C21 H21 119.8 . . ?
C20 C21 H21 119.8 . . ?
C38 C39 C40 119.0(4) . . ?
C38 C39 H39 120.5 . . ?
C40 C39 H39 120.5 . . ?
C10 C9' C8 121.6(4) . . ?
C10 C9' H9' 119.2 . . ?
C8 C9' H9' 119.2 . . ?
F1' C15' C16 112.8(8) . . ?
F1' C15' C14 126.5(8) . . ?
C16 C15' C14 120.3(4) . . ?
C22 C21' C20 120.3(4) . . ?
C22 C21' H21' 119.8 . . ?
C20 C21' H21' 119.8 . . ?
C38 C39' C40 119.0(4) . . ?
C38 C39' H39' 120.5 . . ?
C40 C39' H39' 120.5 . . ?
C10 C9" C8 121.6(4) . . ?
C10 C9" H9" 119.2 . . ?
C8 C9" H9" 119.2 . . ?
C16 C15" C14 120.3(4) . . ?
C16 C15" H15" 119.8 . . ?
C14 C15" H15" 119.8 . . ?
F1" C21" C22 122.6(7) . . ?
F1" C21" C20 117.1(7) . . ?
C22 C21" C20 120.3(4) . . ?
C38 C39" C40 119.0(4) . . ?
C38 C39" H39" 120.5 . . ?
C40 C39" H39" 120.5 . . ?
C10 C999 C8 121.6(4) . . ?
C10 C999 H999 119.2 . . ?
C8 C999 H999 119.2 . . ?
C16 C015 C14 120.3(4) . . ?
C16 C015 H015 119.8 . . ?
C14 C015 H015 119.8 . . ?
C22 C211 C20 120.3(4) . . ?
C22 C211 H211 119.8 . . ?
C20 C211 H211 119.8 . . ?
F11 C390 C38 122(2) . . ?
F11 C390 C40 114(2) . . ?
C38 C390 C40 119.0(4) . . ?
C999 C10 C11 119.3(4) . . ?
C9 C10 C11 119.3(4) . . ?
C9' C10 C11 119.3(4) . . ?
C9" C10 C11 119.3(4) . . ?
C9 C10 H10 120.3 . . ?
C11 C10 H10 120.3 . . ?
C6 C11 C10 120.8(4) . . ?
C6 C11 H11 119.6 . . ?
C10 C11 H11 119.6 . . ?
C17 C12 C13 117.5(4) . . ?
C17 C12 C1 120.8(3) . . ?
C13 C12 C1 121.5(4) . . ?
C14 C13 C12 120.9(4) . . ?
C14 C13 H13 119.5 . . ?
C12 C13 H13 119.5 . . ?
C015 C14 C13 120.0(4) . . ?
C15 C14 C13 120.0(4) . . ?
C15' C14 C13 120.0(4) . . ?
C15" C14 C13 120.0(4) . . ?
C15 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C015 C16 C17 119.6(5) . . ?
C15 C16 C17 119.6(5) . . ?
C15' C16 C17 119.6(5) . . ?
C15" C16 C17 119.6(5) . . ?
C15 C16 H16 120.2 . . ?
C17 C16 H16 120.2 . . ?
C16 C17 C12 121.6(4) . . ?
C16 C17 H17 119.2 . . ?
C12 C17 H17 119.2 . . ?
C23 C18 C19 118.2(4) . . ?
C23 C18 C2 119.3(3) . . ?
C19 C18 C2 122.3(3) . . ?
C20 C19 C18 120.6(4) . . ?
C20 C19 H19 119.7 . . ?
C18 C19 H19 119.7 . . ?
C211 C20 C19 119.8(4) . . ?
C21 C20 C19 119.8(4) . . ?
C21' C20 C19 119.8(4) . . ?
C21" C20 C19 119.8(4) . . ?
C21 C20 H20 120.1 . . ?
C19 C20 H20 120.1 . . ?
C211 C22 C23 120.0(4) . . ?
C21 C22 C23 120.0(4) . . ?
C21' C22 C23 120.0(4) . . ?
C21" C22 C23 120.0(4) . . ?
C21 C22 H22 120.0 . . ?
C23 C22 H22 120.0 . . ?
C22 C23 C18 121.0(4) . . ?
C22 C23 H23 119.5 . . ?
C18 C23 H23 119.5 . . ?
C29 C24 C25 118.2(4) . . ?
C29 C24 C3 120.7(3) . . ?
C25 C24 C3 121.1(4) . . ?
C26 C25 C24 120.6(4) . . ?
C26 C25 H25 119.7 . . ?
C24 C25 H25 119.7 . . ?
C27 C26 C25 120.6(4) . . ?
C27 C26 H26 119.7 . . ?
C25 C26 H26 119.7 . . ?
C28 C27 C26 119.2(4) . . ?
C28 C27 H27 120.4 . . ?
C26 C27 H27 120.4 . . ?
C27 C28 C29 121.0(5) . . ?
C27 C28 H28 119.5 . . ?
C29 C28 H28 119.5 . . ?
C24 C29 C28 120.5(4) . . ?
C24 C29 H29 119.8 . . ?
C28 C29 H29 119.8 . . ?
C35 C30 C31 119.1(4) . . ?
C35 C30 C4 121.5(4) . . ?
C31 C30 C4 119.4(4) . . ?
C32 C31 C30 120.4(4) . . ?
C32 C31 H31 119.8 . . ?
C30 C31 H31 119.8 . . ?
C31 C32 C33 120.0(4) . . ?
C31 C32 H32 120.0 . . ?
C33 C32 H32 120.0 . . ?
C34 C33 C32 120.4(4) . . ?
C34 C33 H33 119.8 . . ?
C32 C33 H33 119.8 . . ?
C33 C34 C35 120.0(4) . . ?
C33 C34 H34 120.0 . . ?
C35 C34 H34 120.0 . . ?
C30 C35 C34 120.1(4) . . ?
C30 C35 H35 119.9 . . ?
C34 C35 H35 119.9 . . ?
C41 C36 C37 116.4(4) . . ?
C41 C36 C5 121.2(3) . . ?
C37 C36 C5 122.4(3) . . ?
C38 C37 C36 121.2(4) . . ?
C38 C37 H37 119.4 . . ?
C36 C37 H37 119.4 . . ?
C390 C38 C37 121.0(4) . . ?
C39 C38 C37 121.0(4) . . ?
C39' C38 C37 121.0(4) . . ?
C39" C38 C37 121.0(4) . . ?
C39 C38 H38 119.5 . . ?
C37 C38 H38 119.5 . . ?
C390 C40 C41 120.4(4) . . ?
C39 C40 C41 120.4(4) . . ?
C39' C40 C41 120.4(4) . . ?
C39" C40 C41 120.4(4) . . ?
C39 C40 H40 119.8 . . ?
C41 C40 H40 119.8 . . ?
C40 C41 C36 121.9(4) . . ?
C40 C41 H41 119.0 . . ?
C36 C41 H41 119.0 . . ?
C43 C42 C47 108.1(3) . . ?
C43 C42 C46 102.2(3) . . ?
C47 C42 C46 111.5(3) . . ?
C43 C42 C53 112.6(3) . . ?
C47 C42 C53 117.0(3) . . ?
C46 C42 C53 104.5(3) . . ?
C44 C43 C59 128.0(4) . . ?
C44 C43 C42 109.2(3) . . ?
C59 C43 C42 122.5(3) . . ?
C43 C44 C65 126.7(4) . . ?
C43 C44 C45 109.8(3) . . ?
C65 C44 C45 123.5(3) . . ?
C46 C45 C71 127.7(4) . . ?
C46 C45 C44 109.2(3) . . ?
C71 C45 C44 123.1(3) . . ?
C45 C46 C77 128.3(4) . . ?
C45 C46 C42 109.4(3) . . ?
C77 C46 C42 121.8(3) . . ?
C52 C47 C48 118.5(4) . . ?
C52 C47 C42 123.6(4) . . ?
C48 C47 C42 117.9(3) . . ?
C49 C48 C47 122.1(4) . . ?
C49 C48 H48 119.0 . . ?
C47 C48 H48 119.0 . . ?
C50' C49 C48 118.2(4) . . ?
C50 C49 C48 118.2(4) . . ?
C50 C49 H49 120.9 . . ?
C48 C49 H49 120.9 . . ?
F2 C50 C49 119.4(5) . . ?
F2 C50 C51 119.2(5) . . ?
C49 C50 C51 121.5(4) . . ?
C55 C56 C57 120.7(4) . . ?
C55 C56 H56 119.7 . . ?
C57 C56 H56 119.7 . . ?
C49 C50' C51 121.5(4) . . ?
C49 C50' H50' 119.3 . . ?
C51 C50' H50' 119.3 . . ?
F2' C56' C55 117.8(6) . . ?
F2' C56' C57 120.8(6) . . ?
C55 C56' C57 120.7(4) . . ?
C50' C51 C52 120.0(4) . . ?
C50 C51 C52 120.0(4) . . ?
C50 C51 H51 120.0 . . ?
C52 C51 H51 120.0 . . ?
C47 C52 C51 119.5(4) . . ?
C47 C52 H52 120.2 . . ?
C51 C52 H52 120.2 . . ?
C54 C53 C58 117.5(4) . . ?
C54 C53 C42 122.3(4) . . ?
C58 C53 C42 119.8(3) . . ?
C53 C54 C55 121.3(4) . . ?
C53 C54 H54 119.4 . . ?
C55 C54 H54 119.4 . . ?
C56' C55 C54 119.8(4) . . ?
C56 C55 C54 119.8(4) . . ?
C56 C55 H55 120.1 . . ?
C54 C55 H55 120.1 . . ?
C56' C57 C58 118.9(4) . . ?
C56 C57 C58 118.9(4) . . ?
C56 C57 H57 120.6 . . ?
C58 C57 H57 120.6 . . ?
C57 C58 C53 121.9(4) . . ?
C57 C58 H58 119.1 . . ?
C53 C58 H58 119.1 . . ?
C64 C59 C60 117.6(4) . . ?
C64 C59 C43 120.4(4) . . ?
C60 C59 C43 121.9(4) . . ?
C61 C60 C59 120.6(4) . . ?
C61 C60 H60 119.7 . . ?
C59 C60 H60 119.7 . . ?
C62 C61 C60 120.5(4) . . ?
C62 C61 H61 119.7 . . ?
C60 C61 H61 119.7 . . ?
C61 C62 C63 119.8(4) . . ?
C61 C62 H62 120.1 . . ?
C63 C62 H62 120.1 . . ?
C62 C63 C64 120.2(4) . . ?
C62 C63 H63 119.9 . . ?
C64 C63 H63 119.9 . . ?
C63 C64 C59 121.3(4) . . ?
C63 C64 H64 119.4 . . ?
C59 C64 H64 119.4 . . ?
C70 C65 C66 118.3(4) . . ?
C70 C65 C44 121.2(4) . . ?
C66 C65 C44 120.4(3) . . ?
C67 C66 C65 121.1(4) . . ?
C67 C66 H66 119.5 . . ?
C65 C66 H66 119.5 . . ?
C66 C67 C68 120.1(5) . . ?
C66 C67 H67 119.9 . . ?
C68 C67 H67 119.9 . . ?
C67 C68 C69 120.2(4) . . ?
C67 C68 H68 119.9 . . ?
C69 C68 H68 119.9 . . ?
C68 C69 C70 119.8(4) . . ?
C68 C69 H69 120.1 . . ?
C70 C69 H69 120.1 . . ?
C69 C70 C65 120.4(4) . . ?
C69 C70 H70 119.8 . . ?
C65 C70 H70 119.8 . . ?
C76 C71 C72 118.7(4) . . ?
C76 C71 C45 120.9(3) . . ?
C72 C71 C45 120.4(4) . . ?
C73 C72 C71 119.8(4) . . ?
C73 C72 H72 120.1 . . ?
C71 C72 H72 120.1 . . ?
C74 C73 C72 120.4(4) . . ?
C74 C73 H73 119.8 . . ?
C72 C73 H73 119.8 . . ?
C75 C74 C73 119.8(4) . . ?
C75 C74 H74 120.1 . . ?
C73 C74 H74 120.1 . . ?
C76 C75 C74 120.1(5) . . ?
C76 C75 H75 119.9 . . ?
C74 C75 H75 119.9 . . ?
C75 C76 C71 121.2(4) . . ?
C75 C76 H76 119.4 . . ?
C71 C76 H76 119.4 . . ?
C82 C77 C78 117.2(4) . . ?
C82 C77 C46 123.1(4) . . ?
C78 C77 C46 119.7(4) . . ?
C77 C78 C79 121.8(5) . . ?
C77 C78 H78 119.1 . . ?
C79 C78 H78 119.1 . . ?
C80 C79 C78 119.8(5) . . ?
C80 C79 H79 120.1 . . ?
C78 C79 H79 120.1 . . ?
C81 C80 C79 119.5(5) . . ?
C81 C80 H80 120.2 . . ?
C79 C80 H80 120.2 . . ?
C80 C81 C82 120.7(4) . . ?
C80 C81 H81 119.6 . . ?
C82 C81 H81 119.6 . . ?
C77 C82 C81 121.0(4) . . ?
C77 C82 H82 119.5 . . ?
C81 C82 H82 119.5 . . ?
C87 C83 C84 102.4(3) . . ?
C87 C83 C94 112.7(3) . . ?
C84 C83 C94 105.7(3) . . ?
C87 C83 C88 109.7(3) . . ?
C84 C83 C88 109.0(3) . . ?
C94 C83 C88 116.4(3) . . ?
C85 C84 C100 127.6(3) . . ?
C85 C84 C83 109.3(3) . . ?
C100 C84 C83 122.9(3) . . ?
C84 C85 C86 109.5(3) . . ?
C84 C85 C106 124.9(4) . . ?
C86 C85 C106 125.6(3) . . ?
C87 C86 C85 110.5(3) . . ?
C87 C86 C112 125.7(4) . . ?
C85 C86 C112 123.8(3) . . ?
C86 C87 C118 128.7(4) . . ?
C86 C87 C83 108.2(3) . . ?
C118 C87 C83 123.0(3) . . ?
C93 C88 C89 118.2(4) . . ?
C93 C88 C83 124.4(3) . . ?
C89 C88 C83 117.3(3) . . ?
C90 C89 C88 120.8(4) . . ?
C90 C89 H89 119.6 . . ?
C88 C89 H89 119.6 . . ?
C911 C90 C89 119.3(4) . . ?
C910 C90 C89 119.3(4) . . ?
C91 C90 C89 119.3(4) . . ?
C91' C90 C89 119.3(4) . . ?
C91" C90 C89 119.3(4) . . ?
C91 C90 H90 120.4 . . ?
C89 C90 H90 120.4 . . ?
F3 C91 C90 116.3(5) . . ?
F3 C91 C92 121.8(5) . . ?
C90 C91 C92 121.7(4) . . ?
C96 C97 C98 120.4(4) . . ?
C96 C97 H97 119.8 . . ?
C98 C97 H97 119.8 . . ?
C122 C121 C120 119.8(4) . . ?
C122 C121 H121 120.1 . . ?
C120 C121 H121 120.1 . . ?
C104 C103 C102 118.8(4) . . ?
C104 C103 H103 120.6 . . ?
C102 C103 H103 120.6 . . ?
C108 C109 C110 120.5(4) . . ?
C108 C109 H109 119.7 . . ?
C110 C109 H109 119.7 . . ?
C90 C91' C92 121.7(4) . . ?
C90 C91' H91' 119.2 . . ?
C92 C91' H91' 119.2 . . ?
F3' C97' C96 131.4(9) . . ?
F3' C97' C98 107.6(9) . . ?
C96 C97' C98 120.4(4) . . ?
C122 C221 C120 119.8(4) . . ?
C122 C221 H221 120.1 . . ?
C120 C221 H221 120.1 . . ?
C104 C203 C102 118.8(4) . . ?
C104 C203 H203 120.6 . . ?
C102 C203 H203 120.6 . . ?
C108 C209 C110 120.5(4) . . ?
C108 C209 H209 119.7 . . ?
C110 C209 H209 119.7 . . ?
C90 C91" C92 121.7(4) . . ?
C90 C91" H91" 119.2 . . ?
C92 C91" H91" 119.2 . . ?
C96 C97" C98 120.4(4) . . ?
C96 C97" H97" 119.8 . . ?
C98 C97" H97" 119.8 . . ?
F3" C321 C122 118.6(10) . . ?
F3" C321 C120 121.6(10) . . ?
C122 C321 C120 119.8(4) . . ?
C104 C303 C102 118.8(4) . . ?
C104 C303 H303 120.6 . . ?
C102 C303 H303 120.6 . . ?
C108 C309 C110 120.5(4) . . ?
C108 C309 H309 119.7 . . ?
C110 C309 H309 119.7 . . ?
C90 C910 C92 121.7(4) . . ?
C90 C910 H910 119.2 . . ?
C92 C910 H910 119.2 . . ?
C96 C970 C98 120.4(4) . . ?
C96 C970 H970 119.8 . . ?
C98 C970 H970 119.8 . . ?
C122 C421 C120 119.8(4) . . ?
C122 C421 H421 120.1 . . ?
C120 C421 H421 120.1 . . ?
F33 C403 C104 118.1(14) . . ?
F33 C403 C102 122.8(14) . . ?
C104 C403 C102 118.8(4) . . ?
C108 C409 C110 120.5(4) . . ?
C108 C409 H409 119.7 . . ?
C110 C409 H409 119.7 . . ?
C90 C911 C92 121.7(4) . . ?
C90 C911 H911 119.2 . . ?
C92 C911 H911 119.2 . . ?
C96 C971 C98 120.4(4) . . ?
C96 C971 H971 119.8 . . ?
C98 C971 H971 119.8 . . ?
C122 C521 C120 119.8(4) . . ?
C122 C521 H521 120.1 . . ?
C120 C521 H521 120.1 . . ?
C104 C503 C102 118.8(4) . . ?
C104 C503 H503 120.6 . . ?
C102 C503 H503 120.6 . . ?
F333 C509 C108 131(2) . . ?
F333 C509 C110 107(2) . . ?
C108 C509 C110 120.5(4) . . ?
C911 C92 C93 119.6(4) . . ?
C91 C92 C93 119.6(4) . . ?
C91' C92 C93 119.6(4) . . ?
C91" C92 C93 119.6(4) . . ?
C910 C92 C93 119.6(4) . . ?
C91 C92 H92 120.2 . . ?
C93 C92 H92 120.2 . . ?
C88 C93 C92 120.4(4) . . ?
C88 C93 H93 119.8 . . ?
C92 C93 H93 119.8 . . ?
C95 C94 C99 117.1(4) . . ?
C95 C94 C83 121.5(4) . . ?
C99 C94 C83 121.2(4) . . ?
C94 C95 C96 121.4(4) . . ?
C94 C95 H95 119.3 . . ?
C96 C95 H95 119.3 . . ?
C971 C96 C95 120.0(4) . . ?
C97 C96 C95 120.0(4) . . ?
C97' C96 C95 120.0(4) . . ?
C97" C96 C95 120.0(4) . . ?
C970 C96 C95 120.0(4) . . ?
C97 C96 H96 120.0 . . ?
C95 C96 H96 120.0 . . ?
C971 C98 C99 119.6(5) . . ?
C97 C98 C99 119.6(5) . . ?
C97' C98 C99 119.6(5) . . ?
C97" C98 C99 119.6(5) . . ?
C970 C98 C99 119.6(5) . . ?
C97 C98 H98 120.2 . . ?
C99 C98 H98 120.2 . . ?
C94 C99 C98 121.5(4) . . ?
C94 C99 H99 119.3 . . ?
C98 C99 H99 119.3 . . ?
C105 C100 C101 117.1(4) . . ?
C105 C100 C84 120.0(4) . . ?
C101 C100 C84 122.8(3) . . ?
C102 C101 C100 120.9(4) . . ?
C102 C101 H101 119.5 . . ?
C100 C101 H101 119.5 . . ?
C503 C102 C101 120.8(4) . . ?
C103 C102 C101 120.8(4) . . ?
C203 C102 C101 120.8(4) . . ?
C303 C102 C101 120.8(4) . . ?
C403 C102 C101 120.8(4) . . ?
C103 C102 H102 119.6 . . ?
C101 C102 H102 119.6 . . ?
C105 C104 C103 120.9(4) . . ?
C105 C104 C203 120.9(4) . . ?
C105 C104 C303 120.9(4) . . ?
C105 C104 C403 120.9(4) . . ?
C105 C104 C503 120.9(4) . . ?
C105 C104 H104 119.6 . . ?
C103 C104 H104 119.6 . . ?
C104 C105 C100 121.5(4) . . ?
C104 C105 H105 119.2 . . ?
C100 C105 H105 119.2 . . ?
C111 C106 C107 118.9(4) . . ?
C111 C106 C85 119.6(4) . . ?
C107 C106 C85 121.4(4) . . ?
C106 C107 C108 120.0(4) . . ?
C106 C107 H107 120.0 . . ?
C108 C107 H107 120.0 . . ?
C509 C108 C107 120.3(4) . . ?
C109 C108 C107 120.3(4) . . ?
C209 C108 C107 120.3(4) . . ?
C309 C108 C107 120.3(4) . . ?
C409 C108 C107 120.3(4) . . ?
C109 C108 H108 119.8 . . ?
C107 C108 H108 119.8 . . ?
C509 C110 C111 119.0(5) . . ?
C109 C110 C111 119.0(5) . . ?
C209 C110 C111 119.0(5) . . ?
C309 C110 C111 119.0(5) . . ?
C409 C110 C111 119.0(5) . . ?
C109 C110 H110 120.5 . . ?
C111 C110 H110 120.5 . . ?
C106 C111 C110 121.2(4) . . ?
C106 C111 H111 119.4 . . ?
C110 C111 H111 119.4 . . ?
C117 C112 C113 118.8(4) . . ?
C117 C112 C86 120.4(4) . . ?
C113 C112 C86 120.7(4) . . ?
C114 C113 C112 120.2(5) . . ?
C114 C113 H113 119.9 . . ?
C112 C113 H113 119.9 . . ?
C113 C114 C115 119.8(5) . . ?
C113 C114 H114 120.1 . . ?
C115 C114 H114 120.1 . . ?
C116 C115 C114 120.5(5) . . ?
C116 C115 H115 119.8 . . ?
C114 C115 H115 119.8 . . ?
C115 C116 C117 120.1(5) . . ?
C115 C116 H116 120.0 . . ?
C117 C116 H116 120.0 . . ?
C116 C117 C112 120.6(4) . . ?
C116 C117 H117 119.7 . . ?
C112 C117 H117 119.7 . . ?
C119 C118 C123 116.6(4) . . ?
C119 C118 C87 123.0(4) . . ?
C123 C118 C87 120.4(4) . . ?
C120 C119 C118 122.1(4) . . ?
C120 C119 H119 119.0 . . ?
C118 C119 H119 119.0 . . ?
C521 C120 C119 119.6(4) . . ?
C121 C120 C119 119.6(4) . . ?
C221 C120 C119 119.6(4) . . ?
C321 C120 C119 119.6(4) . . ?
C421 C120 C119 119.6(4) . . ?
C121 C120 H120 120.2 . . ?
C119 C120 H120 120.2 . . ?
C521 C122 C123 120.4(4) . . ?
C121 C122 C123 120.4(4) . . ?
C221 C122 C123 120.4(4) . . ?
C321 C122 C123 120.4(4) . . ?
C421 C122 C123 120.4(4) . . ?
C121 C122 H122 119.8 . . ?
C123 C122 H122 119.8 . . ?
C122 C123 C118 121.4(4) . . ?
C122 C123 H123 119.3 . . ?
C118 C123 H123 119.3 . . ?
C125 C124 C128 102.8(3) . . ?
C125 C124 C129 106.8(3) . . ?
C128 C124 C129 113.3(3) . . ?
C125 C124 C135 110.6(3) . . ?
C128 C124 C135 106.9(3) . . ?
C129 C124 C135 115.7(3) . . ?
C126 C125 C141 127.6(4) . . ?
C126 C125 C124 109.2(3) . . ?
C141 C125 C124 122.9(3) . . ?
C125 C126 C147 127.8(4) . . ?
C125 C126 C127 109.2(3) . . ?
C147 C126 C127 123.0(3) . . ?
C128 C127 C126 110.7(3) . . ?
C128 C127 C153 127.5(4) . . ?
C126 C127 C153 121.7(3) . . ?
C127 C128 C159 127.5(4) . . ?
C127 C128 C124 108.0(3) . . ?
C159 C128 C124 124.2(3) . . ?
C134 C129 C130 117.1(4) . . ?
C134 C129 C124 122.5(4) . . ?
C130 C129 C124 120.3(4) . . ?
C131 C130 C129 121.7(4) . . ?
C131 C130 H130 119.2 . . ?
C129 C130 H130 119.2 . . ?
C332 C131 C130 119.2(5) . . ?
C232 C131 C130 119.2(5) . . ?
C132 C131 C130 119.2(5) . . ?
C132 C131 H131 120.4 . . ?
C130 C131 H131 120.4 . . ?
F4 C132 C131 122.5(6) . . ?
F4 C132 C133 116.2(5) . . ?
C131 C132 C133 121.3(4) . . ?
C137 C138 C139 120.1(4) . . ?
C137 C138 H138 119.9 . . ?
C139 C138 H138 119.9 . . ?
C163 C162 C161 119.9(5) . . ?
C163 C162 H162 120.1 . . ?
C161 C162 H162 120.1 . . ?
C131 C232 C133 121.3(4) . . ?
C131 C232 H232 119.4 . . ?
C133 C232 H232 119.4 . . ?
F4' C238 C137 119.3(7) . . ?
F4' C238 C139 120.6(7) . . ?
C137 C238 C139 120.1(4) . . ?
C163 C262 C161 119.9(5) . . ?
C163 C262 H262 120.1 . . ?
C161 C262 H262 120.1 . . ?
C131 C332 C133 121.3(4) . . ?
C131 C332 H332 119.4 . . ?
C133 C332 H332 119.4 . . ?
C137 C338 C139 120.1(4) . . ?
C137 C338 H338 119.9 . . ?
C139 C338 H338 119.9 . . ?
F4" C362 C163 121.7(9) . . ?
F4" C362 C161 118.4(9) . . ?
C163 C362 C161 119.9(5) . . ?
C332 C133 C134 119.2(4) . . ?
C132 C133 C134 119.2(4) . . ?
C232 C133 C134 119.2(4) . . ?
C132 C133 H133 120.4 . . ?
C134 C133 H133 120.4 . . ?
C133 C134 C129 121.5(4) . . ?
C133 C134 H134 119.3 . . ?
C129 C134 H134 119.3 . . ?
C136 C135 C140 117.2(4) . . ?
C136 C135 C124 124.2(4) . . ?
C140 C135 C124 118.6(3) . . ?
C135 C136 C137 121.2(4) . . ?
C135 C136 H136 119.4 . . ?
C137 C136 H136 119.4 . . ?
C338 C137 C136 120.2(4) . . ?
C138 C137 C136 120.2(4) . . ?
C238 C137 C136 120.2(4) . . ?
C138 C137 H137 119.9 . . ?
C136 C137 H137 119.9 . . ?
C338 C139 C140 119.8(4) . . ?
C138 C139 C140 119.8(4) . . ?
C238 C139 C140 119.8(4) . . ?
C138 C139 H139 120.1 . . ?
C140 C139 H139 120.1 . . ?
C139 C140 C135 121.5(4) . . ?
C139 C140 H140 119.3 . . ?
C135 C140 H140 119.3 . . ?
C146 C141 C142 118.3(4) . . ?
C146 C141 C125 120.0(4) . . ?
C142 C141 C125 121.8(4) . . ?
C143 C142 C141 120.0(4) . . ?
C143 C142 H142 120.0 . . ?
C141 C142 H142 120.0 . . ?
C144 C143 C142 121.0(4) . . ?
C144 C143 H143 119.5 . . ?
C142 C143 H143 119.5 . . ?
C143 C144 C145 119.2(4) . . ?
C143 C144 H144 120.4 . . ?
C145 C144 H144 120.4 . . ?
C146 C145 C144 120.3(4) . . ?
C146 C145 H145 119.9 . . ?
C144 C145 H145 119.9 . . ?
C145 C146 C141 121.1(4) . . ?
C145 C146 H146 119.4 . . ?
C141 C146 H146 119.4 . . ?
C148 C147 C152 118.1(4) . . ?
C148 C147 C126 120.0(4) . . ?
C152 C147 C126 121.9(4) . . ?
C149 C148 C147 120.6(4) . . ?
C149 C148 H148 119.7 . . ?
C147 C148 H148 119.7 . . ?
C148 C149 C150 120.7(5) . . ?
C148 C149 H149 119.6 . . ?
C150 C149 H149 119.6 . . ?
C151 C150 C149 119.2(4) . . ?
C151 C150 H150 120.4 . . ?
C149 C150 H150 120.4 . . ?
C150 C151 C152 120.3(4) . . ?
C150 C151 H151 119.8 . . ?
C152 C151 H151 119.9 . . ?
C151 C152 C147 121.0(4) . . ?
C151 C152 H152 119.5 . . ?
C147 C152 H152 119.5 . . ?
C158 C153 C154 118.6(4) . . ?
C158 C153 C127 120.5(4) . . ?
C154 C153 C127 120.8(4) . . ?
C155 C154 C153 121.0(4) . . ?
C155 C154 H154 119.5 . . ?
C153 C154 H154 119.5 . . ?
C154 C155 C156 119.7(4) . . ?
C154 C155 H155 120.2 . . ?
C156 C155 H155 120.2 . . ?
C157 C156 C155 119.5(4) . . ?
C157 C156 H156 120.2 . . ?
C155 C156 H156 120.2 . . ?
C156 C157 C158 120.8(4) . . ?
C156 C157 H157 119.6 . . ?
C158 C157 H157 119.6 . . ?
C157 C158 C153 120.3(4) . . ?
C157 C158 H158 119.8 . . ?
C153 C158 H158 119.8 . . ?
C160 C159 C164 116.3(4) . . ?
C160 C159 C128 120.3(4) . . ?
C164 C159 C128 123.3(4) . . ?
C159 C160 C161 121.4(5) . . ?
C159 C160 H160 119.3 . . ?
C161 C160 H160 119.3 . . ?
C362 C161 C160 120.4(6) . . ?
C162 C161 C160 120.4(6) . . ?
C262 C161 C160 120.4(6) . . ?
C162 C161 H161 119.8 . . ?
C160 C161 H161 119.8 . . ?
C362 C163 C164 119.7(5) . . ?
C162 C163 C164 119.7(5) . . ?
C262 C163 C164 119.7(5) . . ?
C162 C163 H163 120.1 . . ?
C164 C163 H163 120.1 . . ?
C159 C164 C163 122.2(5) . . ?
C159 C164 H164 118.9 . . ?
C163 C164 H164 118.9 . . ?

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
C5 C1 C2 C3 -3.5(4) . . . . ?
C6 C1 C2 C3 -119.9(3) . . . . ?
C12 C1 C2 C3 113.6(3) . . . . ?
C5 C1 C2 C18 -174.8(3) . . . . ?
C6 C1 C2 C18 68.7(4) . . . . ?
C12 C1 C2 C18 -57.8(4) . . . . ?
C18 C2 C3 C24 -6.8(6) . . . . ?
C1 C2 C3 C24 -177.6(3) . . . . ?
C18 C2 C3 C4 172.2(4) . . . . ?
C1 C2 C3 C4 1.4(4) . . . . ?
C2 C3 C4 C5 1.6(4) . . . . ?
C24 C3 C4 C5 -179.4(3) . . . . ?
C2 C3 C4 C30 -177.4(4) . . . . ?
C24 C3 C4 C30 1.7(6) . . . . ?
C30 C4 C5 C36 -4.6(6) . . . . ?
C3 C4 C5 C36 176.5(4) . . . . ?
C30 C4 C5 C1 175.1(4) . . . . ?
C3 C4 C5 C1 -3.8(4) . . . . ?
C2 C1 C5 C4 4.4(4) . . . . ?
C6 C1 C5 C4 121.4(3) . . . . ?
C12 C1 C5 C4 -107.4(4) . . . . ?
C2 C1 C5 C36 -175.9(3) . . . . ?
C6 C1 C5 C36 -59.0(4) . . . . ?
C12 C1 C5 C36 72.3(4) . . . . ?
C5 C1 C6 C11 118.2(4) . . . . ?
C2 C1 C6 C11 -129.8(4) . . . . ?
C12 C1 C6 C11 -10.4(5) . . . . ?
C5 C1 C6 C7 -63.0(4) . . . . ?
C2 C1 C6 C7 49.1(4) . . . . ?
C12 C1 C6 C7 168.4(3) . . . . ?
C11 C6 C7 C8 2.4(6) . . . . ?
C1 C6 C7 C8 -176.5(4) . . . . ?
C6 C7 C8 C999 0.3(6) . . . . ?
C6 C7 C8 C9" 0.3(6) . . . . ?
C6 C7 C8 C9 0.3(6) . . . . ?
C6 C7 C8 C9' 0.3(6) . . . . ?
C7 C8 C9 F1 179.5(4) . . . . ?
C7 C8 C9 C10 -2.5(7) . . . . ?
C7 C8 C9' C10 -2.5(7) . . . . ?
C7 C8 C9" C10 -2.5(7) . . . . ?
C7 C8 C999 C10 -2.5(7) . . . . ?
C8 C999 C10 C11 1.9(7) . . . . ?
F1 C9 C10 C11 180.0(4) . . . . ?
C8 C9 C10 C11 1.9(7) . . . . ?
C8 C9' C10 C11 1.9(7) . . . . ?
C8 C9" C10 C11 1.9(7) . . . . ?
C7 C6 C11 C10 -2.9(6) . . . . ?
C1 C6 C11 C10 175.9(4) . . . . ?
C999 C10 C11 C6 0.8(6) . . . . ?
C9 C10 C11 C6 0.8(6) . . . . ?
C9' C10 C11 C6 0.8(6) . . . . ?
C9" C10 C11 C6 0.8(6) . . . . ?
C5 C1 C12 C17 13.8(5) . . . . ?
C2 C1 C12 C17 -96.6(4) . . . . ?
C6 C1 C12 C17 141.2(4) . . . . ?
C5 C1 C12 C13 -171.6(3) . . . . ?
C2 C1 C12 C13 78.0(4) . . . . ?
C6 C1 C12 C13 -44.3(5) . . . . ?
C17 C12 C13 C14 -1.5(6) . . . . ?
C1 C12 C13 C14 -176.2(3) . . . . ?
C16 C015 C14 C13 1.0(7) . . . . ?
C16 C15 C14 C13 1.0(7) . . . . ?
F1' C15' C14 C13 -172.4(9) . . . . ?
C16 C15' C14 C13 1.0(7) . . . . ?
C16 C15" C14 C13 1.0(7) . . . . ?
C12 C13 C14 C015 0.7(6) . . . . ?
C12 C13 C14 C15 0.7(6) . . . . ?
C12 C13 C14 C15' 0.7(6) . . . . ?
C12 C13 C14 C15" 0.7(6) . . . . ?
C14 C015 C16 C17 -1.8(8) . . . . ?
C14 C15 C16 C17 -1.8(8) . . . . ?
F1' C15' C16 C17 172.4(8) . . . . ?
C14 C15' C16 C17 -1.8(8) . . . . ?
C14 C15" C16 C17 -1.8(8) . . . . ?
C015 C16 C17 C12 1.0(7) . . . . ?
C15 C16 C17 C12 1.0(7) . . . . ?
C15' C16 C17 C12 1.0(7) . . . . ?
C15" C16 C17 C12 1.0(7) . . . . ?
C13 C12 C17 C16 0.6(6) . . . . ?
C1 C12 C17 C16 175.4(4) . . . . ?
C3 C2 C18 C23 -51.7(6) . . . . ?
C1 C2 C18 C23 118.0(4) . . . . ?
C3 C2 C18 C19 131.9(4) . . . . ?
C1 C2 C18 C19 -58.4(5) . . . . ?
C23 C18 C19 C20 -1.7(6) . . . . ?
C2 C18 C19 C20 174.8(3) . . . . ?
C22 C211 C20 C19 0.3(6) . . . . ?
C22 C21 C20 C19 0.3(6) . . . . ?
C22 C21' C20 C19 0.3(6) . . . . ?
F1" C21" C20 C19 -178.1(7) . . . . ?
C22 C21" C20 C19 0.3(6) . . . . ?
C18 C19 C20 C211 0.9(6) . . . . ?
C18 C19 C20 C21 0.9(6) . . . . ?
C18 C19 C20 C21' 0.9(6) . . . . ?
C18 C19 C20 C21" 0.9(6) . . . . ?
C20 C211 C22 C23 -0.7(6) . . . . ?
C20 C21 C22 C23 -0.7(6) . . . . ?
C20 C21' C22 C23 -0.7(6) . . . . ?
F1" C21" C22 C23 177.5(8) . . . . ?
C20 C21" C22 C23 -0.7(6) . . . . ?
C211 C22 C23 C18 -0.1(6) . . . . ?
C21 C22 C23 C18 -0.1(6) . . . . ?
C21' C22 C23 C18 -0.1(6) . . . . ?
C21" C22 C23 C18 -0.1(6) . . . . ?
C19 C18 C23 C22 1.2(6) . . . . ?
C2 C18 C23 C22 -175.4(4) . . . . ?
C2 C3 C24 C29 -49.9(6) . . . . ?
C4 C3 C24 C29 131.2(4) . . . . ?
C2 C3 C24 C25 127.9(4) . . . . ?
C4 C3 C24 C25 -51.0(5) . . . . ?
C29 C24 C25 C26 -0.3(6) . . . . ?
C3 C24 C25 C26 -178.2(4) . . . . ?
C24 C25 C26 C27 0.5(6) . . . . ?
C25 C26 C27 C28 -0.5(7) . . . . ?
C26 C27 C28 C29 0.3(7) . . . . ?
C25 C24 C29 C28 0.1(6) . . . . ?
C3 C24 C29 C28 178.0(4) . . . . ?
C27 C28 C29 C24 -0.1(7) . . . . ?
C5 C4 C30 C35 116.7(5) . . . . ?
C3 C4 C30 C35 -64.6(5) . . . . ?
C5 C4 C30 C31 -61.2(6) . . . . ?
C3 C4 C30 C31 117.5(4) . . . . ?
C35 C30 C31 C32 -1.8(6) . . . . ?
C4 C30 C31 C32 176.1(4) . . . . ?
C30 C31 C32 C33 -0.7(6) . . . . ?
C31 C32 C33 C34 2.7(7) . . . . ?
C32 C33 C34 C35 -2.2(7) . . . . ?
C31 C30 C35 C34 2.3(6) . . . . ?
C4 C30 C35 C34 -175.6(4) . . . . ?
C33 C34 C35 C30 -0.3(7) . . . . ?
C4 C5 C36 C41 156.6(4) . . . . ?
C1 C5 C36 C41 -23.0(6) . . . . ?
C4 C5 C36 C37 -22.5(6) . . . . ?
C1 C5 C36 C37 158.0(4) . . . . ?
C41 C36 C37 C38 -2.4(6) . . . . ?
C5 C36 C37 C38 176.7(4) . . . . ?
F11 C390 C38 C37 155(2) . . . . ?
C40 C390 C38 C37 0.6(7) . . . . ?
C40 C39 C38 C37 0.6(7) . . . . ?
C40 C39' C38 C37 0.6(7) . . . . ?
C40 C39" C38 C37 0.6(7) . . . . ?
C36 C37 C38 C390 0.8(6) . . . . ?
C36 C37 C38 C39 0.8(6) . . . . ?
C36 C37 C38 C39' 0.8(6) . . . . ?
C36 C37 C38 C39" 0.8(6) . . . . ?
F11 C390 C40 C41 -157(2) . . . . ?
C38 C390 C40 C41 -0.4(6) . . . . ?
C38 C39 C40 C41 -0.4(6) . . . . ?
C38 C39' C40 C41 -0.4(6) . . . . ?
C38 C39" C40 C41 -0.4(6) . . . . ?
C390 C40 C41 C36 -1.4(6) . . . . ?
C39 C40 C41 C36 -1.4(6) . . . . ?
C39' C40 C41 C36 -1.4(6) . . . . ?
C39" C40 C41 C36 -1.4(6) . . . . ?
C37 C36 C41 C40 2.7(6) . . . . ?
C5 C36 C41 C40 -176.4(4) . . . . ?
C47 C42 C43 C44 120.6(4) . . . . ?
C46 C42 C43 C44 2.9(4) . . . . ?
C53 C42 C43 C44 -108.6(4) . . . . ?
C47 C42 C43 C59 -54.0(5) . . . . ?
C46 C42 C43 C59 -171.6(3) . . . . ?
C53 C42 C43 C59 76.8(5) . . . . ?
C59 C43 C44 C65 -5.9(7) . . . . ?
C42 C43 C44 C65 179.9(4) . . . . ?
C59 C43 C44 C45 173.1(4) . . . . ?
C42 C43 C44 C45 -1.1(4) . . . . ?
C43 C44 C45 C46 -1.5(5) . . . . ?
C65 C44 C45 C46 177.5(4) . . . . ?
C43 C44 C45 C71 177.3(3) . . . . ?
C65 C44 C45 C71 -3.7(6) . . . . ?
C71 C45 C46 C77 -3.3(7) . . . . ?
C44 C45 C46 C77 175.5(4) . . . . ?
C71 C45 C46 C42 -175.3(4) . . . . ?
C44 C45 C46 C42 3.4(4) . . . . ?
C43 C42 C46 C45 -3.9(4) . . . . ?
C47 C42 C46 C45 -119.1(4) . . . . ?
C53 C42 C46 C45 113.6(3) . . . . ?
C43 C42 C46 C77 -176.5(3) . . . . ?
C47 C42 C46 C77 68.2(5) . . . . ?
C53 C42 C46 C77 -59.0(4) . . . . ?
C43 C42 C47 C52 105.1(4) . . . . ?
C46 C42 C47 C52 -143.3(4) . . . . ?
C53 C42 C47 C52 -23.2(6) . . . . ?
C43 C42 C47 C48 -73.5(5) . . . . ?
C46 C42 C47 C48 38.0(5) . . . . ?
C53 C42 C47 C48 158.2(4) . . . . ?
C52 C47 C48 C49 3.5(7) . . . . ?
C42 C47 C48 C49 -177.8(4) . . . . ?
C47 C48 C49 C50' -0.3(8) . . . . ?
C47 C48 C49 C50 -0.3(8) . . . . ?
C48 C49 C50 F2 177.5(5) . . . . ?
C48 C49 C50 C51 -3.0(8) . . . . ?
C48 C49 C50' C51 -3.0(8) . . . . ?
C49 C50' C51 C52 3.0(7) . . . . ?
F2 C50 C51 C52 -177.5(4) . . . . ?
C49 C50 C51 C52 3.0(7) . . . . ?
C48 C47 C52 C51 -3.5(6) . . . . ?
C42 C47 C52 C51 177.9(4) . . . . ?
C50' C51 C52 C47 0.4(7) . . . . ?
C50 C51 C52 C47 0.4(7) . . . . ?
C43 C42 C53 C54 -162.1(4) . . . . ?
C47 C42 C53 C54 -35.9(5) . . . . ?
C46 C42 C53 C54 87.9(4) . . . . ?
C43 C42 C53 C58 25.8(5) . . . . ?
C47 C42 C53 C58 151.9(4) . . . . ?
C46 C42 C53 C58 -84.3(4) . . . . ?
C58 C53 C54 C55 0.0(7) . . . . ?
C42 C53 C54 C55 -172.3(4) . . . . ?
F2' C56' C55 C54 170.3(7) . . . . ?
C57 C56' C55 C54 -0.3(9) . . . . ?
C57 C56 C55 C54 -0.3(9) . . . . ?
C53 C54 C55 C56' -0.1(8) . . . . ?
C53 C54 C55 C56 -0.1(8) . . . . ?
F2' C56' C57 C58 -169.5(8) . . . . ?
C55 C56' C57 C58 0.8(9) . . . . ?
C55 C56 C57 C58 0.8(9) . . . . ?
C56' C57 C58 C53 -0.9(8) . . . . ?
C56 C57 C58 C53 -0.9(8) . . . . ?
C54 C53 C58 C57 0.5(7) . . . . ?
C42 C53 C58 C57 173.0(4) . . . . ?
C44 C43 C59 C64 -37.6(6) . . . . ?
C42 C43 C59 C64 135.9(4) . . . . ?
C44 C43 C59 C60 143.1(4) . . . . ?
C42 C43 C59 C60 -43.4(6) . . . . ?
C64 C59 C60 C61 0.8(6) . . . . ?
C43 C59 C60 C61 -179.8(4) . . . . ?
C59 C60 C61 C62 -0.7(6) . . . . ?
C60 C61 C62 C63 0.3(7) . . . . ?
C61 C62 C63 C64 0.0(6) . . . . ?
C62 C63 C64 C59 0.2(6) . . . . ?
C60 C59 C64 C63 -0.6(6) . . . . ?
C43 C59 C64 C63 -179.9(4) . . . . ?
C43 C44 C65 C70 127.3(4) . . . . ?
C45 C44 C65 C70 -51.5(5) . . . . ?
C43 C44 C65 C66 -53.2(6) . . . . ?
C45 C44 C65 C66 128.0(4) . . . . ?
C70 C65 C66 C67 -2.4(6) . . . . ?
C44 C65 C66 C67 178.1(4) . . . . ?
C65 C66 C67 C68 1.0(7) . . . . ?
C66 C67 C68 C69 0.8(7) . . . . ?
C67 C68 C69 C70 -1.2(7) . . . . ?
C68 C69 C70 C65 -0.2(7) . . . . ?
C66 C65 C70 C69 2.0(6) . . . . ?
C44 C65 C70 C69 -178.5(4) . . . . ?
C46 C45 C71 C76 -53.8(6) . . . . ?
C44 C45 C71 C76 127.7(4) . . . . ?
C46 C45 C71 C72 127.4(4) . . . . ?
C44 C45 C71 C72 -51.2(5) . . . . ?
C76 C71 C72 C73 0.4(6) . . . . ?
C45 C71 C72 C73 179.3(4) . . . . ?
C71 C72 C73 C74 -0.6(7) . . . . ?
C72 C73 C74 C75 -0.1(7) . . . . ?
C73 C74 C75 C76 0.9(7) . . . . ?
C74 C75 C76 C71 -1.1(7) . . . . ?
C72 C71 C76 C75 0.5(6) . . . . ?
C45 C71 C76 C75 -178.4(4) . . . . ?
C45 C46 C77 C82 138.6(4) . . . . ?
C42 C46 C77 C82 -50.2(6) . . . . ?
C45 C46 C77 C78 -43.6(6) . . . . ?
C42 C46 C77 C78 127.6(5) . . . . ?
C82 C77 C78 C79 0.8(8) . . . . ?
C46 C77 C78 C79 -177.1(5) . . . . ?
C77 C78 C79 C80 0.0(9) . . . . ?
C78 C79 C80 C81 -0.3(9) . . . . ?
C79 C80 C81 C82 -0.3(8) . . . . ?
C78 C77 C82 C81 -1.4(7) . . . . ?
C46 C77 C82 C81 176.5(4) . . . . ?
C80 C81 C82 C77 1.1(7) . . . . ?
C87 C83 C84 C85 2.9(4) . . . . ?
C94 C83 C84 C85 -115.2(3) . . . . ?
C88 C83 C84 C85 119.1(3) . . . . ?
C87 C83 C84 C100 178.8(3) . . . . ?
C94 C83 C84 C100 60.7(4) . . . . ?
C88 C83 C84 C100 -65.1(4) . . . . ?
C100 C84 C85 C86 -176.7(3) . . . . ?
C83 C84 C85 C86 -1.1(4) . . . . ?
C100 C84 C85 C106 4.3(6) . . . . ?
C83 C84 C85 C106 180.0(3) . . . . ?
C84 C85 C86 C87 -1.5(5) . . . . ?
C106 C85 C86 C87 177.4(3) . . . . ?
C84 C85 C86 C112 178.5(4) . . . . ?
C106 C85 C86 C112 -2.5(6) . . . . ?
C85 C86 C87 C118 -174.5(4) . . . . ?
C112 C86 C87 C118 5.4(7) . . . . ?
C85 C86 C87 C83 3.4(4) . . . . ?
C112 C86 C87 C83 -176.6(4) . . . . ?
C84 C83 C87 C86 -3.8(4) . . . . ?
C94 C83 C87 C86 109.2(4) . . . . ?
C88 C83 C87 C86 -119.4(3) . . . . ?
C84 C83 C87 C118 174.3(3) . . . . ?
C94 C83 C87 C118 -72.7(4) . . . . ?
C88 C83 C87 C118 58.7(5) . . . . ?
C87 C83 C88 C93 -124.8(4) . . . . ?
C84 C83 C88 C93 123.9(4) . . . . ?
C94 C83 C88 C93 4.6(5) . . . . ?
C87 C83 C88 C89 56.7(4) . . . . ?
C84 C83 C88 C89 -54.6(4) . . . . ?
C94 C83 C88 C89 -173.9(3) . . . . ?
C93 C88 C89 C90 -3.3(6) . . . . ?
C83 C88 C89 C90 175.3(4) . . . . ?
C88 C89 C90 C911 0.8(7) . . . . ?
C88 C89 C90 C910 0.8(7) . . . . ?
C88 C89 C90 C91 0.8(7) . . . . ?
C88 C89 C90 C91' 0.8(7) . . . . ?
C88 C89 C90 C91" 0.8(7) . . . . ?
C89 C90 C91 F3 176.6(4) . . . . ?
C89 C90 C91 C92 1.4(7) . . . . ?
C89 C90 C91' C92 1.4(7) . . . . ?
C89 C90 C91" C92 1.4(7) . . . . ?
C89 C90 C910 C92 1.4(7) . . . . ?
C89 C90 C911 C92 1.4(7) . . . . ?
C90 C911 C92 C93 -1.1(7) . . . . ?
F3 C91 C92 C93 -176.1(4) . . . . ?
C90 C91 C92 C93 -1.1(7) . . . . ?
C90 C91' C92 C93 -1.1(7) . . . . ?
C90 C91" C92 C93 -1.1(7) . . . . ?
C90 C910 C92 C93 -1.1(7) . . . . ?
C89 C88 C93 C92 3.5(6) . . . . ?
C83 C88 C93 C92 -174.9(4) . . . . ?
C911 C92 C93 C88 -1.4(6) . . . . ?
C91 C92 C93 C88 -1.4(6) . . . . ?
C91' C92 C93 C88 -1.4(6) . . . . ?
C91" C92 C93 C88 -1.4(6) . . . . ?
C910 C92 C93 C88 -1.4(6) . . . . ?
C87 C83 C94 C95 176.2(3) . . . . ?
C84 C83 C94 C95 -72.8(4) . . . . ?
C88 C83 C94 C95 48.3(5) . . . . ?
C87 C83 C94 C99 -8.1(5) . . . . ?
C84 C83 C94 C99 103.0(4) . . . . ?
C88 C83 C94 C99 -136.0(4) . . . . ?
C99 C94 C95 C96 2.2(6) . . . . ?
C83 C94 C95 C96 178.1(4) . . . . ?
C98 C971 C96 C95 1.0(7) . . . . ?
C98 C97 C96 C95 1.0(7) . . . . ?
F3' C97' C96 C95 170.6(11) . . . . ?
C98 C97' C96 C95 1.0(7) . . . . ?
C98 C97" C96 C95 1.0(7) . . . . ?
C98 C970 C96 C95 1.0(7) . . . . ?
C94 C95 C96 C971 -2.0(6) . . . . ?
C94 C95 C96 C97 -2.0(6) . . . . ?
C94 C95 C96 C97' -2.0(6) . . . . ?
C94 C95 C96 C97" -2.0(6) . . . . ?
C94 C95 C96 C970 -2.0(6) . . . . ?
C96 C971 C98 C99 -0.3(7) . . . . ?
C96 C97 C98 C99 -0.3(7) . . . . ?
F3' C97' C98 C99 -172.1(9) . . . . ?
C96 C97' C98 C99 -0.3(7) . . . . ?
C96 C97" C98 C99 -0.3(7) . . . . ?
C96 C970 C98 C99 -0.3(7) . . . . ?
C95 C94 C99 C98 -1.5(6) . . . . ?
C83 C94 C99 C98 -177.4(4) . . . . ?
C971 C98 C99 C94 0.6(7) . . . . ?
C97 C98 C99 C94 0.6(7) . . . . ?
C97' C98 C99 C94 0.6(7) . . . . ?
C97" C98 C99 C94 0.6(7) . . . . ?
C970 C98 C99 C94 0.6(7) . . . . ?
C85 C84 C100 C105 57.0(6) . . . . ?
C83 C84 C100 C105 -118.1(4) . . . . ?
C85 C84 C100 C101 -125.2(4) . . . . ?
C83 C84 C100 C101 59.7(5) . . . . ?
C105 C100 C101 C102 -0.6(6) . . . . ?
C84 C100 C101 C102 -178.4(4) . . . . ?
C104 C503 C102 C101 -0.1(7) . . . . ?
C104 C103 C102 C101 -0.1(7) . . . . ?
C104 C203 C102 C101 -0.1(7) . . . . ?
C104 C303 C102 C101 -0.1(7) . . . . ?
F33 C403 C102 C101 173.8(16) . . . . ?
C104 C403 C102 C101 -0.1(7) . . . . ?
C100 C101 C102 C503 0.3(7) . . . . ?
C100 C101 C102 C103 0.3(7) . . . . ?
C100 C101 C102 C203 0.3(7) . . . . ?
C100 C101 C102 C303 0.3(7) . . . . ?
C100 C101 C102 C403 0.3(7) . . . . ?
C102 C103 C104 C105 0.2(7) . . . . ?
C102 C203 C104 C105 0.2(7) . . . . ?
C102 C303 C104 C105 0.2(7) . . . . ?
F33 C403 C104 C105 -174.0(15) . . . . ?
C102 C403 C104 C105 0.2(7) . . . . ?
C102 C503 C104 C105 0.2(7) . . . . ?
C103 C104 C105 C100 -0.5(7) . . . . ?
C203 C104 C105 C100 -0.5(7) . . . . ?
C303 C104 C105 C100 -0.5(7) . . . . ?
C403 C104 C105 C100 -0.5(7) . . . . ?
C503 C104 C105 C100 -0.5(7) . . . . ?
C101 C100 C105 C104 0.7(6) . . . . ?
C84 C100 C105 C104 178.6(4) . . . . ?
C84 C85 C106 C111 47.7(6) . . . . ?
C86 C85 C106 C111 -131.1(4) . . . . ?
C84 C85 C106 C107 -130.9(4) . . . . ?
C86 C85 C106 C107 50.3(6) . . . . ?
C111 C106 C107 C108 -1.1(6) . . . . ?
C85 C106 C107 C108 177.4(4) . . . . ?
F333 C509 C108 C107 -167(3) . . . . ?
C110 C509 C108 C107 -0.6(7) . . . . ?
C110 C109 C108 C107 -0.6(7) . . . . ?
C110 C209 C108 C107 -0.6(7) . . . . ?
C110 C309 C108 C107 -0.6(7) . . . . ?
C110 C409 C108 C107 -0.6(7) . . . . ?
C106 C107 C108 C509 0.8(7) . . . . ?
C106 C107 C108 C109 0.8(7) . . . . ?
C106 C107 C108 C209 0.8(7) . . . . ?
C106 C107 C108 C309 0.8(7) . . . . ?
C106 C107 C108 C409 0.8(7) . . . . ?
F333 C509 C110 C111 170(2) . . . . ?
C108 C509 C110 C111 0.9(7) . . . . ?
C108 C109 C110 C111 0.9(7) . . . . ?
C108 C209 C110 C111 0.9(7) . . . . ?
C108 C309 C110 C111 0.9(7) . . . . ?
C108 C409 C110 C111 0.9(7) . . . . ?
C107 C106 C111 C110 1.4(6) . . . . ?
C85 C106 C111 C110 -177.2(4) . . . . ?
C509 C110 C111 C106 -1.3(7) . . . . ?
C109 C110 C111 C106 -1.3(7) . . . . ?
C209 C110 C111 C106 -1.3(7) . . . . ?
C309 C110 C111 C106 -1.3(7) . . . . ?
C409 C110 C111 C106 -1.3(7) . . . . ?
C87 C86 C112 C117 60.8(6) . . . . ?
C85 C86 C112 C117 -119.3(4) . . . . ?
C87 C86 C112 C113 -117.5(5) . . . . ?
C85 C86 C112 C113 62.4(5) . . . . ?
C117 C112 C113 C114 -2.1(6) . . . . ?
C86 C112 C113 C114 176.2(4) . . . . ?
C112 C113 C114 C115 0.8(7) . . . . ?
C113 C114 C115 C116 0.1(7) . . . . ?
C114 C115 C116 C117 0.2(7) . . . . ?
C115 C116 C117 C112 -1.5(7) . . . . ?
C113 C112 C117 C116 2.4(6) . . . . ?
C86 C112 C117 C116 -175.9(4) . . . . ?
C86 C87 C118 C119 20.0(6) . . . . ?
C83 C87 C118 C119 -157.7(4) . . . . ?
C86 C87 C118 C123 -160.9(4) . . . . ?
C83 C87 C118 C123 21.4(6) . . . . ?
C123 C118 C119 C120 3.6(6) . . . . ?
C87 C118 C119 C120 -177.2(4) . . . . ?
C122 C521 C120 C119 -1.1(7) . . . . ?
C122 C121 C120 C119 -1.1(7) . . . . ?
C122 C221 C120 C119 -1.1(7) . . . . ?
F3" C321 C120 C119 -179.0(12) . . . . ?
C122 C321 C120 C119 -1.1(7) . . . . ?
C122 C421 C120 C119 -1.1(7) . . . . ?
C118 C119 C120 C521 -1.4(6) . . . . ?
C118 C119 C120 C121 -1.4(6) . . . . ?
C118 C119 C120 C221 -1.4(6) . . . . ?
C118 C119 C120 C321 -1.4(6) . . . . ?
C118 C119 C120 C421 -1.4(6) . . . . ?
C120 C521 C122 C123 1.3(7) . . . . ?
C120 C121 C122 C123 1.3(7) . . . . ?
C120 C221 C122 C123 1.3(7) . . . . ?
F3" C321 C122 C123 179.2(12) . . . . ?
C120 C321 C122 C123 1.3(7) . . . . ?
C120 C421 C122 C123 1.3(7) . . . . ?
C521 C122 C123 C118 1.1(7) . . . . ?
C121 C122 C123 C118 1.1(7) . . . . ?
C221 C122 C123 C118 1.1(7) . . . . ?
C321 C122 C123 C118 1.1(7) . . . . ?
C421 C122 C123 C118 1.1(7) . . . . ?
C119 C118 C123 C122 -3.5(6) . . . . ?
C87 C118 C123 C122 177.4(4) . . . . ?
C128 C124 C125 C126 -0.9(4) . . . . ?
C129 C124 C125 C126 118.6(4) . . . . ?
C135 C124 C125 C126 -114.7(4) . . . . ?
C128 C124 C125 C141 -176.4(3) . . . . ?
C129 C124 C125 C141 -57.0(5) . . . . ?
C135 C124 C125 C141 69.7(5) . . . . ?
C141 C125 C126 C147 -5.7(7) . . . . ?
C124 C125 C126 C147 179.1(4) . . . . ?
C141 C125 C126 C127 176.1(4) . . . . ?
C124 C125 C126 C127 0.9(4) . . . . ?
C125 C126 C127 C128 -0.5(5) . . . . ?
C147 C126 C127 C128 -178.8(4) . . . . ?
C125 C126 C127 C153 179.3(4) . . . . ?
C147 C126 C127 C153 1.0(6) . . . . ?
C126 C127 C128 C159 174.2(4) . . . . ?
C153 C127 C128 C159 -5.6(7) . . . . ?
C126 C127 C128 C124 -0.1(4) . . . . ?
C153 C127 C128 C124 -179.9(4) . . . . ?
C125 C124 C128 C127 0.5(4) . . . . ?
C129 C124 C128 C127 -114.3(4) . . . . ?
C135 C124 C128 C127 117.1(4) . . . . ?
C125 C124 C128 C159 -174.0(4) . . . . ?
C129 C124 C128 C159 71.2(5) . . . . ?
C135 C124 C128 C159 -57.4(5) . . . . ?
C125 C124 C129 C134 81.9(5) . . . . ?
C128 C124 C129 C134 -165.7(4) . . . . ?
C135 C124 C129 C134 -41.7(5) . . . . ?
C125 C124 C129 C130 -94.6(4) . . . . ?
C128 C124 C129 C130 17.9(5) . . . . ?
C135 C124 C129 C130 141.8(4) . . . . ?
C134 C129 C130 C131 3.7(6) . . . . ?
C124 C129 C130 C131 -179.6(4) . . . . ?
C129 C130 C131 C332 -0.9(7) . . . . ?
C129 C130 C131 C232 -0.9(7) . . . . ?
C129 C130 C131 C132 -0.9(7) . . . . ?
C130 C131 C132 F4 175.3(5) . . . . ?
C130 C131 C132 C133 -2.0(7) . . . . ?
C130 C131 C232 C133 -2.0(7) . . . . ?
C130 C131 C332 C133 -2.0(7) . . . . ?
C131 C332 C133 C134 1.9(7) . . . . ?
F4 C132 C133 C134 -175.6(5) . . . . ?
C131 C132 C133 C134 1.9(7) . . . . ?
C131 C232 C133 C134 1.9(7) . . . . ?
C332 C133 C134 C129 1.1(7) . . . . ?
C132 C133 C134 C129 1.1(7) . . . . ?
C232 C133 C134 C129 1.1(7) . . . . ?
C130 C129 C134 C133 -3.8(6) . . . . ?
C124 C129 C134 C133 179.6(4) . . . . ?
C125 C124 C135 C136 -136.2(4) . . . . ?
C128 C124 C135 C136 112.5(4) . . . . ?
C129 C124 C135 C136 -14.7(6) . . . . ?
C125 C124 C135 C140 44.1(5) . . . . ?
C128 C124 C135 C140 -67.1(5) . . . . ?
C129 C124 C135 C140 165.7(4) . . . . ?
C140 C135 C136 C137 -3.3(6) . . . . ?
C124 C135 C136 C137 177.0(4) . . . . ?
C139 C338 C137 C136 0.3(7) . . . . ?
C139 C138 C137 C136 0.3(7) . . . . ?
F4' C238 C137 C136 178.8(8) . . . . ?
C139 C238 C137 C136 0.3(7) . . . . ?
C135 C136 C137 C338 2.0(7) . . . . ?
C135 C136 C137 C138 2.0(7) . . . . ?
C135 C136 C137 C238 2.0(7) . . . . ?
C137 C338 C139 C140 -1.1(8) . . . . ?
C137 C138 C139 C140 -1.1(8) . . . . ?
F4' C238 C139 C140 -179.5(8) . . . . ?
C137 C238 C139 C140 -1.1(8) . . . . ?
C338 C139 C140 C135 -0.4(8) . . . . ?
C138 C139 C140 C135 -0.4(8) . . . . ?
C238 C139 C140 C135 -0.4(8) . . . . ?
C136 C135 C140 C139 2.5(7) . . . . ?
C124 C135 C140 C139 -177.8(4) . . . . ?
C126 C125 C141 C146 -46.0(6) . . . . ?
C124 C125 C141 C146 128.7(4) . . . . ?
C126 C125 C141 C142 134.5(4) . . . . ?
C124 C125 C141 C142 -50.9(5) . . . . ?
C146 C141 C142 C143 -0.6(6) . . . . ?
C125 C141 C142 C143 179.0(4) . . . . ?
C141 C142 C143 C144 0.6(6) . . . . ?
C142 C143 C144 C145 -0.4(6) . . . . ?
C143 C144 C145 C146 0.2(6) . . . . ?
C144 C145 C146 C141 -0.2(6) . . . . ?
C142 C141 C146 C145 0.4(6) . . . . ?
C125 C141 C146 C145 -179.2(4) . . . . ?
C125 C126 C147 C148 -49.6(6) . . . . ?
C127 C126 C147 C148 128.3(4) . . . . ?
C125 C126 C147 C152 132.3(4) . . . . ?
C127 C126 C147 C152 -49.8(6) . . . . ?
C152 C147 C148 C149 -1.3(6) . . . . ?
C126 C147 C148 C149 -179.4(4) . . . . ?
C147 C148 C149 C150 0.7(7) . . . . ?
C148 C149 C150 C151 0.6(7) . . . . ?
C149 C150 C151 C152 -1.2(7) . . . . ?
C150 C151 C152 C147 0.6(7) . . . . ?
C148 C147 C152 C151 0.7(6) . . . . ?
C126 C147 C152 C151 178.8(4) . . . . ?
C128 C127 C153 C158 -64.1(6) . . . . ?
C126 C127 C153 C158 116.1(4) . . . . ?
C128 C127 C153 C154 119.8(5) . . . . ?
C126 C127 C153 C154 -60.0(5) . . . . ?
C158 C153 C154 C155 0.4(6) . . . . ?
C127 C153 C154 C155 176.6(4) . . . . ?
C153 C154 C155 C156 -0.8(7) . . . . ?
C154 C155 C156 C157 -0.1(7) . . . . ?
C155 C156 C157 C158 1.4(7) . . . . ?
C156 C157 C158 C153 -1.7(7) . . . . ?
C154 C153 C158 C157 0.8(6) . . . . ?
C127 C153 C158 C157 -175.4(4) . . . . ?
C127 C128 C159 C160 -34.7(7) . . . . ?
C124 C128 C159 C160 138.8(5) . . . . ?
C127 C128 C159 C164 146.1(5) . . . . ?
C124 C128 C159 C164 -40.4(6) . . . . ?
C164 C159 C160 C161 -2.1(9) . . . . ?
C128 C159 C160 C161 178.7(6) . . . . ?
F4" C362 C161 C160 179.7(10) . . . . ?
C163 C362 C161 C160 2.9(10) . . . . ?
C163 C162 C161 C160 2.9(10) . . . . ?
C163 C262 C161 C160 2.9(10) . . . . ?
C159 C160 C161 C362 -1.1(11) . . . . ?
C159 C160 C161 C162 -1.1(11) . . . . ?
C159 C160 C161 C262 -1.1(11) . . . . ?
F4" C362 C163 C164 -178.0(10) . . . . ?
C161 C362 C163 C164 -1.4(9) . . . . ?
C161 C162 C163 C164 -1.4(9) . . . . ?
C161 C262 C163 C164 -1.4(9) . . . . ?
C160 C159 C164 C163 3.7(8) . . . . ?
C128 C159 C164 C163 -177.1(5) . . . . ?
C362 C163 C164 C159 -2.0(8) . . . . ?
C162 C163 C164 C159 -2.0(8) . . . . ?
C262 C163 C164 C159 -2.0(8) . . . . ?

_refine_diff_density_max         0.349
_refine_diff_density_min         -0.317
_refine_diff_density_rms         0.067

