# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_a

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C158 H187 F24 N9 O32 P4'
_chemical_formula_weight         3304.05

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'
N N 0.0061 0.0033 '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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   17.928(4)
_cell_length_b                   21.795(4)
_cell_length_c                   26.597(5)
_cell_angle_alpha                68.93(3)
_cell_angle_beta                 79.43(3)
_cell_angle_gamma                73.05(3)
_cell_volume                     9240(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    28033
_cell_measurement_theta_min      1.3880
_cell_measurement_theta_max      27.4843

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.30
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.188
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3460
_exptl_absorpt_coefficient_mu    0.130
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5881
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2008)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Saturn724+ CCD'
_diffrn_measurement_method       'ω scans at fixed χ = 45°'
_diffrn_detector_area_resol_mean 28.5714
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            86969
_diffrn_reflns_av_R_equivalents  0.0542
_diffrn_reflns_av_sigmaI/netI    0.0883
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         0.82
_diffrn_reflns_theta_max         27.49
_reflns_number_total             41863
_reflns_number_gt                25757
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_solution    'SHELX-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELX-97 (Sheldrick, 2008)'
_computing_molecular_graphics    
;
 Mercury: visualization and analysis of crystal structures, C. F. Macrae,
 P. R. Edgington, P. McCabe, E. Pidcock, G. P. Shields, R. Taylor,
 M. Towler and J. van de Streek, J. Appl. Cryst., 39, 453-457, 2006.
;
_computing_publication_material  'SHELX-97 (Sheldrick, 2008)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         41863
_refine_ls_number_parameters     2056
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1368
_refine_ls_R_factor_gt           0.0980
_refine_ls_wR_factor_ref         0.2765
_refine_ls_wR_factor_gt          0.2526
_refine_ls_goodness_of_fit_ref   1.293
_refine_ls_restrained_S_all      1.293
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.67591(7) 0.23034(6) 0.79423(5) 0.0517(3) Uani 1 1 d . . .
P2 P 0.63948(8) 0.18136(7) 0.27060(5) 0.0615(3) Uani 1 1 d . . .
P3 P 0.09951(6) 0.21685(5) 0.09038(4) 0.0438(2) Uani 1 1 d . . .
P4 P 0.28709(12) 0.21827(10) 0.63617(7) 0.0873(5) Uani 1 1 d . . .
F1 F 0.6359(3) 0.17608(16) 0.79157(18) 0.1196(15) Uani 1 1 d . . .
F2 F 0.6153(2) 0.2399(2) 0.84289(15) 0.1204(14) Uani 1 1 d . . .
F3 F 0.73517(18) 0.17381(17) 0.83533(13) 0.0884(10) Uani 1 1 d . . .
F4 F 0.7132(3) 0.2857(2) 0.7952(2) 0.1427(18) Uani 1 1 d . . .
F5 F 0.7338(2) 0.2193(3) 0.74524(16) 0.149(2) Uani 1 1 d . . .
F6 F 0.61489(16) 0.28530(12) 0.75254(11) 0.0637(7) Uani 1 1 d . . .
F7 F 0.5650(3) 0.1931(4) 0.3068(2) 0.193(3) Uani 1 1 d . . .
F8 F 0.6847(2) 0.13129(16) 0.32271(13) 0.1007(12) Uani 1 1 d . . .
F9 F 0.6639(3) 0.23963(16) 0.27950(15) 0.1070(13) Uani 1 1 d . . .
F10 F 0.7207(2) 0.16599(17) 0.23488(13) 0.0879(10) Uani 1 1 d . . .
F11 F 0.5993(3) 0.2312(3) 0.21710(15) 0.1335(16) Uani 1 1 d . . .
F12 F 0.6255(3) 0.1188(3) 0.2607(2) 0.168(2) Uani 1 1 d . . .
F13 F 0.1272(3) 0.2083(4) 0.1436(2) 0.219(4) Uani 1 1 d . . .
F14 F 0.03018(15) 0.27866(12) 0.10003(11) 0.0630(7) Uani 1 1 d . . .
F15 F 0.0431(2) 0.17111(17) 0.1205(2) 0.153(2) Uani 1 1 d . . .
F16 F 0.0691(3) 0.2301(3) 0.03669(19) 0.168(2) Uani 1 1 d . . .
F17 F 0.16859(15) 0.15450(13) 0.08214(12) 0.0698(8) Uani 1 1 d . . .
F18 F 0.1523(3) 0.2655(2) 0.0609(3) 0.182(3) Uani 1 1 d . . .
F19 F 0.2254(3) 0.2379(3) 0.6813(2) 0.1538(18) Uani 1 1 d . . .
F20 F 0.2723(4) 0.1467(3) 0.6581(3) 0.203(3) Uani 1 1 d . . .
F21 F 0.2242(4) 0.2438(5) 0.5977(3) 0.255(4) Uani 1 1 d . . .
F22 F 0.3517(3) 0.1953(3) 0.5925(2) 0.168(2) Uani 1 1 d . . .
F23 F 0.3166(5) 0.2814(3) 0.6215(3) 0.241(4) Uani 1 1 d . . .
F24 F 0.3511(2) 0.1880(2) 0.67585(15) 0.1159(13) Uani 1 1 d . . .
O1 O 0.13702(14) -0.10720(12) 0.96228(10) 0.0364(6) Uani 1 1 d . . .
O2 O 0.11082(15) -0.20460(12) 1.07078(9) 0.0385(6) Uani 1 1 d . . .
O3 O 0.21546(17) -0.33956(13) 1.10836(11) 0.0519(7) Uani 1 1 d . . .
O4 O 0.28783(16) -0.42363(13) 1.03810(10) 0.0425(6) Uani 1 1 d . . .
O5 O 0.41508(15) -0.41880(13) 0.97460(10) 0.0414(6) Uani 1 1 d . . .
O6 O 0.51224(15) -0.32893(12) 0.96942(10) 0.0407(6) Uani 1 1 d . . .
O7 O 0.42658(15) -0.18505(12) 0.91410(12) 0.0456(7) Uani 1 1 d . . .
O8 O 0.26500(13) -0.09916(11) 0.89821(10) 0.0357(5) Uani 1 1 d . . .
O9 O 0.01606(16) -0.41219(14) 0.74673(11) 0.0457(6) Uani 1 1 d . . .
O10 O -0.13598(18) -0.34063(16) 0.71179(14) 0.0657(9) Uani 1 1 d . . .
O11 O -0.18479(17) -0.20059(14) 0.70255(14) 0.0587(8) Uani 1 1 d . . .
O12 O -0.10113(14) -0.09537(12) 0.68322(10) 0.0370(6) Uani 1 1 d . . .
O13 O 0.02215(15) -0.07650(13) 0.61758(10) 0.0401(6) Uani 1 1 d . . .
O14 O 0.12078(15) -0.15367(12) 0.54940(9) 0.0384(6) Uani 1 1 d . . .
O15 O 0.13484(15) -0.29731(13) 0.56825(10) 0.0418(6) Uani 1 1 d . . .
O16 O 0.13715(15) -0.39248(12) 0.68048(10) 0.0392(6) Uani 1 1 d . . .
O17 O 0.70211(14) 0.10048(11) 0.57112(9) 0.0332(5) Uani 1 1 d . . .
O18 O 0.64577(15) 0.18550(12) 0.46455(9) 0.0391(6) Uani 1 1 d . . .
O19 O 0.63544(15) 0.32930(12) 0.41050(10) 0.0399(6) Uani 1 1 d . . .
O20 O 0.59135(15) 0.40539(12) 0.48836(10) 0.0390(6) Uani 1 1 d . . .
O21 O 0.85509(15) 0.35998(12) 0.53386(10) 0.0415(6) Uani 1 1 d . . .
O22 O 0.68572(15) 0.41423(13) 0.54517(10) 0.0422(6) Uani 1 1 d . . .
O23 O 0.87789(14) 0.21841(12) 0.60175(10) 0.0375(6) Uani 1 1 d . . .
O24 O 0.79045(13) 0.11454(11) 0.63153(9) 0.0320(5) Uani 1 1 d . . .
O25 O 0.40035(13) 0.09971(11) 0.90959(9) 0.0301(5) Uani 1 1 d . . .
O26 O 0.38488(14) 0.18571(11) 0.97714(9) 0.0354(6) Uani 1 1 d . . .
O27 O 0.28313(17) 0.32231(12) 0.95355(10) 0.0450(7) Uani 1 1 d . . .
O28 O 0.27299(16) 0.41040(12) 0.84091(10) 0.0415(6) Uani 1 1 d . . .
O29 O 0.17396(15) 0.41509(12) 0.77923(10) 0.0407(6) Uani 1 1 d . . .
O30 O 0.06070(18) 0.33034(13) 0.81602(11) 0.0513(7) Uani 1 1 d . . .
O31 O 0.14582(15) 0.18815(13) 0.83065(13) 0.0524(8) Uani 1 1 d . . .
O32 O 0.30565(13) 0.10017(11) 0.84566(10) 0.0333(5) Uani 1 1 d . . .
N1 N 0.09214(18) -0.21260(15) 0.75918(12) 0.0381(7) Uani 1 1 d . . .
N2 N 0.18616(19) -0.26052(15) 0.88649(12) 0.0399(7) Uani 1 1 d . . .
N3 N 0.55250(18) 0.21922(14) 0.65318(11) 0.0343(7) Uani 1 1 d . . .
N4 N 0.40618(17) 0.26447(13) 0.76187(11) 0.0310(6) Uani 1 1 d . . .
N5 N 0.5134(4) -0.5480(3) 0.8629(3) 0.123(2) Uani 1 1 d . . .
N6 N 0.6360(3) 0.0396(3) 0.9721(2) 0.0974(17) Uani 1 1 d . . .
N7 N 0.2613(4) 0.3773(3) 0.1181(3) 0.117(2) Uani 1 1 d . . .
N8 N 0.1259(3) 0.0266(3) 1.0083(3) 0.0982(17) Uani 1 1 d . . .
N9 N -0.0274(3) 0.4295(2) 0.9240(2) 0.0841(14) Uani 1 1 d . . .
C1 C -0.0992(2) 0.00392(18) 0.83759(14) 0.0351(8) Uani 1 1 d . . .
H1A H -0.1442 0.0282 0.8160 0.053 Uiso 1 1 calc R . .
H1C H -0.1022 0.0238 0.8659 0.053 Uiso 1 1 calc R . .
H1B H -0.0998 -0.0440 0.8543 0.053 Uiso 1 1 calc R . .
C2 C -0.02341(19) 0.00989(16) 0.80094(13) 0.0300(7) Uani 1 1 d . . .
C3 C -0.01896(19) 0.08353(16) 0.77004(13) 0.0297(7) Uani 1 1 d . . .
C4 C -0.0756(2) 0.14103(17) 0.77114(14) 0.0354(8) Uani 1 1 d . . .
H4 H -0.1232 0.1376 0.7933 0.043 Uiso 1 1 calc R . .
C5 C -0.0632(2) 0.20536(18) 0.73946(16) 0.0425(9) Uani 1 1 d . . .
H5 H -0.1029 0.2451 0.7398 0.051 Uiso 1 1 calc R . .
C6 C 0.0059(2) 0.21072(18) 0.70820(16) 0.0423(9) Uani 1 1 d . . .
H6 H 0.0140 0.2543 0.6875 0.051 Uiso 1 1 calc R . .
C7 C 0.0647(2) 0.15288(18) 0.70635(15) 0.0391(8) Uani 1 1 d . . .
H7 H 0.1125 0.1571 0.6846 0.047 Uiso 1 1 calc R . .
C8 C 0.0523(2) 0.08838(16) 0.73697(13) 0.0318(7) Uani 1 1 d . . .
C9 C 0.10744(19) 0.01966(16) 0.73719(13) 0.0308(7) Uani 1 1 d . . .
C10 C 0.1821(2) 0.0265(2) 0.69990(15) 0.0410(9) Uani 1 1 d . . .
H10N H 0.2164 -0.0187 0.7032 0.062 Uiso 1 1 calc R . .
H10O H 0.2091 0.0529 0.7101 0.062 Uiso 1 1 calc R . .
H10M H 0.1688 0.0498 0.6624 0.062 Uiso 1 1 calc R . .
C11 C 0.05127(19) -0.02281(15) 0.83060(13) 0.0269(7) Uani 1 1 d . . .
C12 C 0.0546(2) -0.05324(16) 0.88663(14) 0.0319(7) Uani 1 1 d . . .
H12J H 0.0078 -0.0566 0.9098 0.038 Uiso 1 1 calc R . .
C13 C 0.12671(19) -0.07850(16) 0.90825(13) 0.0303(7) Uani 1 1 d . . .
C14 C 0.19620(19) -0.07454(16) 0.87332(14) 0.0309(7) Uani 1 1 d . . .
C15 C 0.1918(2) -0.04545(15) 0.81797(14) 0.0307(7) Uani 1 1 d . . .
H15 H 0.2385 -0.0436 0.7945 0.037 Uiso 1 1 calc R . .
C16 C 0.11986(19) -0.01896(16) 0.79646(14) 0.0308(7) Uani 1 1 d . . .
C17 C 0.0653(2) -0.10282(18) 0.99850(14) 0.0368(8) Uani 1 1 d . . .
H17A H 0.0320 -0.1286 0.9931 0.044 Uiso 1 1 calc R . .
H17B H 0.0354 -0.0549 0.9911 0.044 Uiso 1 1 calc R . .
C18 C 0.0883(2) -0.13203(18) 1.05524(15) 0.0423(9) Uani 1 1 d . . .
H18A H 0.1325 -0.1150 1.0578 0.051 Uiso 1 1 calc R . .
H18B H 0.0437 -0.1177 1.0800 0.051 Uiso 1 1 calc R . .
C19 C 0.1415(2) -0.23480(19) 1.12142(15) 0.0400(8) Uani 1 1 d . . .
H19B H 0.1049 -0.2165 1.1483 0.048 Uiso 1 1 calc R . .
H19A H 0.1920 -0.2236 1.1189 0.048 Uiso 1 1 calc R . .
C20 C 0.1537(2) -0.31045(19) 1.13967(15) 0.0442(9) Uani 1 1 d . . .
H20B H 0.1651 -0.3299 1.1781 0.053 Uiso 1 1 calc R . .
H20A H 0.1051 -0.3215 1.1369 0.053 Uiso 1 1 calc R . .
C21 C 0.2302(3) -0.4109(2) 1.12287(17) 0.0563(12) Uani 1 1 d . . .
H21B H 0.1936 -0.4279 1.1542 0.068 Uiso 1 1 calc R . .
H21A H 0.2843 -0.4322 1.1336 0.068 Uiso 1 1 calc R . .
C22 C 0.2200(2) -0.4304(2) 1.07563(16) 0.0450(9) Uani 1 1 d . . .
H22B H 0.2148 -0.4777 1.0884 0.054 Uiso 1 1 calc R . .
H22A H 0.1722 -0.4001 1.0581 0.054 Uiso 1 1 calc R . .
C23 C 0.2843(2) -0.42777(16) 0.98827(14) 0.0332(7) Uani 1 1 d . . .
C24 C 0.2207(2) -0.43446(16) 0.97176(14) 0.0348(8) Uani 1 1 d . . .
H24 H 0.1761 -0.4407 0.9968 0.042 Uiso 1 1 calc R . .
C25 C 0.2193(2) -0.43222(15) 0.91739(13) 0.0310(7) Uani 1 1 d . . .
C26 C 0.2879(2) -0.42401(16) 0.88034(14) 0.0310(7) Uani 1 1 d . . .
C27 C 0.3556(2) -0.42288(17) 0.90123(15) 0.0360(8) Uani 1 1 d . . .
H27 H 0.4030 -0.4218 0.8784 0.043 Uiso 1 1 calc R . .
C28 C 0.3544(2) -0.42326(17) 0.95258(14) 0.0338(8) Uani 1 1 d . . .
C29 C 0.4869(2) -0.4137(2) 0.94026(16) 0.0435(9) Uani 1 1 d . . .
H29A H 0.4760 -0.3772 0.9052 0.052 Uiso 1 1 calc R . .
H29B H 0.5123 -0.4570 0.9331 0.052 Uiso 1 1 calc R . .
C30 C 0.5390(2) -0.39777(19) 0.96945(17) 0.0473(10) Uani 1 1 d . . .
H30B H 0.5402 -0.4289 1.0072 0.057 Uiso 1 1 calc R . .
H30A H 0.5930 -0.4051 0.9518 0.057 Uiso 1 1 calc R . .
C31 C 0.5356(2) -0.28193(19) 0.92136(16) 0.0429(9) Uani 1 1 d . . .
H31A H 0.5136 -0.2836 0.8905 0.051 Uiso 1 1 calc R . .
H31B H 0.5934 -0.2937 0.9149 0.051 Uiso 1 1 calc R . .
C32 C 0.5071(2) -0.21089(18) 0.92549(16) 0.0400(8) Uani 1 1 d . . .
H32B H 0.5124 -0.2123 0.9623 0.048 Uiso 1 1 calc R . .
H32A H 0.5390 -0.1810 0.8993 0.048 Uiso 1 1 calc R . .
C33 C 0.4045(2) -0.11374(18) 0.89366(16) 0.0425(9) Uani 1 1 d . . .
H33A H 0.4484 -0.0965 0.8698 0.051 Uiso 1 1 calc R . .
H33B H 0.3921 -0.0951 0.9239 0.051 Uiso 1 1 calc R . .
C34 C 0.3344(2) -0.0910(2) 0.86241(16) 0.0436(9) Uani 1 1 d . . .
H34B H 0.3280 -0.0427 0.8400 0.052 Uiso 1 1 calc R . .
H34A H 0.3423 -0.1179 0.8379 0.052 Uiso 1 1 calc R . .
C35 C -0.01216(18) -0.02168(15) 0.75573(13) 0.0268(7) Uani 1 1 d . . .
C36 C -0.06452(18) -0.05062(15) 0.74522(13) 0.0279(7) Uani 1 1 d . . .
H36 H -0.1091 -0.0580 0.7699 0.033 Uiso 1 1 calc R . .
C37 C -0.05184(19) -0.06900(17) 0.69828(14) 0.0327(7) Uani 1 1 d . . .
C38 C 0.0145(2) -0.05757(18) 0.66219(14) 0.0347(8) Uani 1 1 d . . .
C39 C 0.0682(2) -0.03170(16) 0.67449(14) 0.0325(7) Uani 1 1 d . . .
H39 H 0.1143 -0.0264 0.6509 0.039 Uiso 1 1 calc R . .
C40 C 0.05545(19) -0.01345(16) 0.72087(13) 0.0298(7) Uani 1 1 d . . .
C41 C -0.1723(2) -0.10364(18) 0.71718(15) 0.0354(8) Uani 1 1 d . . .
H41A H -0.2031 -0.0596 0.7211 0.042 Uiso 1 1 calc R . .
H41B H -0.1599 -0.1360 0.7536 0.042 Uiso 1 1 calc R . .
C42 C -0.2184(2) -0.12978(18) 0.69188(17) 0.0419(9) Uani 1 1 d . . .
H42B H -0.2737 -0.1220 0.7072 0.050 Uiso 1 1 calc R . .
H42A H -0.2170 -0.1059 0.6524 0.050 Uiso 1 1 calc R . .
C43 C -0.2289(3) -0.2331(2) 0.6858(2) 0.0532(11) Uani 1 1 d . . .
H43A H -0.2134 -0.2293 0.6473 0.064 Uiso 1 1 calc R . .
H43B H -0.2853 -0.2108 0.6895 0.064 Uiso 1 1 calc R . .
C44 C -0.2142(3) -0.3073(3) 0.7205(3) 0.0746(15) Uani 1 1 d . . .
H44B H -0.2265 -0.3109 0.7592 0.090 Uiso 1 1 calc R . .
H44A H -0.2488 -0.3291 0.7115 0.090 Uiso 1 1 calc R . .
C45 C -0.1173(3) -0.4078(2) 0.7467(2) 0.0567(11) Uani 1 1 d . . .
H45A H -0.0980 -0.4390 0.7253 0.068 Uiso 1 1 calc R . .
H45B H -0.1648 -0.4188 0.7697 0.068 Uiso 1 1 calc R . .
C46 C -0.0558(2) -0.4172(2) 0.78189(17) 0.0481(10) Uani 1 1 d . . .
H46A H -0.0709 -0.3817 0.7994 0.058 Uiso 1 1 calc R . .
H46B H -0.0488 -0.4622 0.8104 0.058 Uiso 1 1 calc R . .
C47 C 0.0796(2) -0.41533(17) 0.77055(15) 0.0350(8) Uani 1 1 d . . .
C48 C 0.0828(2) -0.42779(17) 0.82392(15) 0.0367(8) Uani 1 1 d . . .
H48 H 0.0385 -0.4367 0.8484 0.044 Uiso 1 1 calc R . .
C49 C 0.1512(2) -0.42775(16) 0.84415(14) 0.0329(7) Uani 1 1 d . . .
C50 C 0.1518(2) -0.43576(16) 0.89928(14) 0.0342(8) Uani 1 1 d . . .
C51 C 0.0784(2) -0.4461(2) 0.93789(16) 0.0476(10) Uani 1 1 d . . .
H51A H 0.0358 -0.4052 0.9274 0.071 Uiso 1 1 calc R . .
H51C H 0.0896 -0.4551 0.9749 0.071 Uiso 1 1 calc R . .
H51B H 0.0629 -0.4848 0.9361 0.071 Uiso 1 1 calc R . .
C52 C 0.2872(2) -0.41780(16) 0.82653(14) 0.0329(7) Uani 1 1 d . . .
C53 C 0.3612(2) -0.40862(19) 0.78712(15) 0.0402(8) Uani 1 1 d . . .
H53A H 0.3614 -0.4252 0.7574 0.060 Uiso 1 1 calc R . .
H53C H 0.4080 -0.4344 0.8065 0.060 Uiso 1 1 calc R . .
H53B H 0.3613 -0.3604 0.7725 0.060 Uiso 1 1 calc R . .
C54 C 0.2194(2) -0.41770(15) 0.80713(13) 0.0295(7) Uani 1 1 d . . .
C55 C 0.2136(2) -0.40663(16) 0.75213(14) 0.0347(8) Uani 1 1 d . . .
H55 H 0.2581 -0.3999 0.7272 0.042 Uiso 1 1 calc R . .
C56 C 0.1474(2) -0.40517(17) 0.73322(15) 0.0365(8) Uani 1 1 d . . .
C57 C 0.2046(2) -0.38531(19) 0.64194(15) 0.0412(9) Uani 1 1 d . . .
H57B H 0.2453 -0.4286 0.6497 0.049 Uiso 1 1 calc R . .
H57A H 0.2268 -0.3499 0.6441 0.049 Uiso 1 1 calc R . .
C58 C 0.1789(2) -0.36603(18) 0.58714(15) 0.0408(9) Uani 1 1 d . . .
H58A H 0.2256 -0.3729 0.5615 0.049 Uiso 1 1 calc R . .
H58B H 0.1466 -0.3963 0.5879 0.049 Uiso 1 1 calc R . .
C59 C 0.1783(2) -0.25470(19) 0.52715(14) 0.0406(9) Uani 1 1 d . . .
H59A H 0.1945 -0.2722 0.4962 0.049 Uiso 1 1 calc R . .
H59B H 0.2262 -0.2564 0.5416 0.049 Uiso 1 1 calc R . .
C60 C 0.1325(2) -0.18378(19) 0.50802(14) 0.0416(9) Uani 1 1 d . . .
H60A H 0.1606 -0.1579 0.4754 0.050 Uiso 1 1 calc R . .
H60B H 0.0812 -0.1823 0.4982 0.050 Uiso 1 1 calc R . .
C61 C 0.0835(2) -0.08330(19) 0.53150(15) 0.0446(9) Uani 1 1 d . . .
H61B H 0.0297 -0.0765 0.5229 0.054 Uiso 1 1 calc R . .
H61A H 0.1129 -0.0596 0.4984 0.054 Uiso 1 1 calc R . .
C62 C 0.0811(2) -0.0552(2) 0.57558(15) 0.0445(9) Uani 1 1 d . . .
H62B H 0.1328 -0.0717 0.5904 0.053 Uiso 1 1 calc R . .
H62A H 0.0689 -0.0050 0.5610 0.053 Uiso 1 1 calc R . .
C63 C 0.0246(2) -0.2298(2) 0.76330(17) 0.0470(10) Uani 1 1 d . . .
H63 H -0.0099 -0.2321 0.7953 0.056 Uiso 1 1 calc R . .
C64 C 0.0045(3) -0.2442(2) 0.72147(18) 0.0512(10) Uani 1 1 d . . .
H64 H -0.0434 -0.2562 0.7242 0.061 Uiso 1 1 calc R . .
C65 C 0.0557(3) -0.2407(2) 0.67631(18) 0.0523(11) Uani 1 1 d . . .
H65 H 0.0430 -0.2499 0.6470 0.063 Uiso 1 1 calc R . .
C66 C 0.1239(3) -0.2244(2) 0.67250(17) 0.0581(12) Uani 1 1 d . . .
H66 H 0.1593 -0.2229 0.6410 0.070 Uiso 1 1 calc R . .
C67 C 0.1421(2) -0.2101(2) 0.71407(16) 0.0498(10) Uani 1 1 d . . .
H67 H 0.1900 -0.1983 0.7113 0.060 Uiso 1 1 calc R . .
C68 C 0.1147(2) -0.19945(18) 0.80372(15) 0.0428(9) Uani 1 1 d . . .
H68B H 0.0676 -0.1830 0.8259 0.051 Uiso 1 1 calc R . .
H68A H 0.1453 -0.1646 0.7896 0.051 Uiso 1 1 calc R . .
C69 C 0.1634(2) -0.26537(18) 0.83706(15) 0.0419(9) Uani 1 1 d . . .
H69B H 0.1335 -0.3005 0.8480 0.050 Uiso 1 1 calc R . .
H69A H 0.2113 -0.2798 0.8147 0.050 Uiso 1 1 calc R . .
C70 C 0.1335(2) -0.26408(19) 0.92964(15) 0.0412(9) Uani 1 1 d . . .
H70 H 0.0829 -0.2683 0.9277 0.049 Uiso 1 1 calc R . .
C71 C 0.1521(2) -0.26166(19) 0.97649(16) 0.0439(9) Uani 1 1 d . . .
H71 H 0.1146 -0.2628 1.0069 0.053 Uiso 1 1 calc R . .
C72 C 0.2266(2) -0.25755(18) 0.97837(15) 0.0413(9) Uani 1 1 d . . .
H72 H 0.2410 -0.2572 1.0109 0.050 Uiso 1 1 calc R . .
C73 C 0.2788(2) -0.25404(18) 0.93537(16) 0.0434(9) Uani 1 1 d . . .
H73 H 0.3300 -0.2511 0.9373 0.052 Uiso 1 1 calc R . .
C74 C 0.2581(2) -0.25473(18) 0.88764(15) 0.0418(9) Uani 1 1 d . . .
H74 H 0.2944 -0.2512 0.8564 0.050 Uiso 1 1 calc R . .
C75 C 0.4793(2) -0.00524(18) 0.70059(14) 0.0340(7) Uani 1 1 d . . .
H75B H 0.4528 0.0413 0.6808 0.051 Uiso 1 1 calc R . .
H75C H 0.4405 -0.0294 0.7234 0.051 Uiso 1 1 calc R . .
H75A H 0.5081 -0.0285 0.6748 0.051 Uiso 1 1 calc R . .
C76 C 0.53533(19) -0.00390(16) 0.73531(13) 0.0287(7) Uani 1 1 d . . .
C77 C 0.58025(19) -0.07415(16) 0.76999(13) 0.0291(7) Uani 1 1 d . . .
C78 C 0.5761(2) -0.13580(17) 0.76789(15) 0.0366(8) Uani 1 1 d . . .
H78 H 0.5397 -0.1373 0.7467 0.044 Uiso 1 1 calc R . .
C79 C 0.6266(2) -0.19657(18) 0.79767(15) 0.0416(9) Uani 1 1 d . . .
H79 H 0.6241 -0.2389 0.7964 0.050 Uiso 1 1 calc R . .
C80 C 0.6789(2) -0.19464(17) 0.82821(15) 0.0390(8) Uani 1 1 d . . .
H80 H 0.7126 -0.2355 0.8480 0.047 Uiso 1 1 calc R . .
C81 C 0.6828(2) -0.13171(16) 0.83025(14) 0.0327(7) Uani 1 1 d . . .
H81 H 0.7191 -0.1302 0.8514 0.039 Uiso 1 1 calc R . .
C82 C 0.63342(19) -0.07220(16) 0.80122(13) 0.0302(7) Uani 1 1 d . . .
C83 C 0.63190(19) -0.00014(15) 0.79894(13) 0.0277(7) Uani 1 1 d . . .
C84 C 0.68730(19) 0.00157(17) 0.83469(13) 0.0310(7) Uani 1 1 d . . .
H84A H 0.7412 -0.0186 0.8232 0.047 Uiso 1 1 calc R . .
H84C H 0.6742 -0.0243 0.8723 0.047 Uiso 1 1 calc R . .
H84B H 0.6824 0.0487 0.8317 0.047 Uiso 1 1 calc R . .
C85 C 0.54510(18) 0.03053(15) 0.81286(13) 0.0268(7) Uani 1 1 d . . .
C86 C 0.51579(19) 0.05467(15) 0.85619(12) 0.0268(7) Uani 1 1 d . . .
H86 H 0.5505 0.0555 0.8788 0.032 Uiso 1 1 calc R . .
C87 C 0.43497(19) 0.07764(15) 0.86625(13) 0.0276(7) Uani 1 1 d . . .
C88 C 0.38389(18) 0.07821(15) 0.83210(13) 0.0275(7) Uani 1 1 d . . .
C89 C 0.41460(19) 0.05516(15) 0.78773(13) 0.0291(7) Uani 1 1 d . . .
H89 H 0.3807 0.0568 0.7635 0.035 Uiso 1 1 calc R . .
C90 C 0.49446(19) 0.03015(15) 0.77955(13) 0.0283(7) Uani 1 1 d . . .
C91 C 0.4511(2) 0.09111(17) 0.94786(14) 0.0351(8) Uani 1 1 d . . .
H91B H 0.4904 0.1180 0.9303 0.042 Uiso 1 1 calc R . .
H91A H 0.4792 0.0427 0.9618 0.042 Uiso 1 1 calc R . .
C92 C 0.4044(2) 0.11406(17) 0.99395(14) 0.0365(8) Uani 1 1 d . . .
H92A H 0.3562 0.0974 1.0047 0.044 Uiso 1 1 calc R . .
H92B H 0.4357 0.0953 1.0256 0.044 Uiso 1 1 calc R . .
C93 C 0.3287(2) 0.21214(17) 1.01506(14) 0.0354(8) Uani 1 1 d . . .
H93B H 0.3456 0.1882 1.0521 0.042 Uiso 1 1 calc R . .
H93A H 0.2772 0.2045 1.0144 0.042 Uiso 1 1 calc R . .
C94 C 0.3217(2) 0.28582(17) 1.00079(14) 0.0358(8) Uani 1 1 d . . .
H94B H 0.2921 0.3017 1.0309 0.043 Uiso 1 1 calc R . .
H94A H 0.3745 0.2941 0.9952 0.043 Uiso 1 1 calc R . .
C95 C 0.2861(3) 0.39181(19) 0.93293(16) 0.0497(10) Uani 1 1 d . . .
H95B H 0.3153 0.4009 0.9566 0.060 Uiso 1 1 calc R . .
H95A H 0.2323 0.4212 0.9328 0.060 Uiso 1 1 calc R . .
C96 C 0.3261(3) 0.40833(19) 0.87575(16) 0.0474(10) Uani 1 1 d . . .
H96B H 0.3393 0.4527 0.8647 0.057 Uiso 1 1 calc R . .
H96A H 0.3751 0.3731 0.8739 0.057 Uiso 1 1 calc R . .
C97 C 0.3004(2) 0.42157(17) 0.78763(14) 0.0372(8) Uani 1 1 d . . .
C98 C 0.3733(2) 0.42976(17) 0.76598(15) 0.0382(8) Uani 1 1 d . . .
H98 H 0.4078 0.4318 0.7882 0.046 Uiso 1 1 calc R . .
C99 C 0.3995(2) 0.43531(16) 0.71076(14) 0.0324(7) Uani 1 1 d . . .
C100 C 0.3460(2) 0.43524(16) 0.67745(14) 0.0329(7) Uani 1 1 d . . .
C101 C 0.2676(2) 0.43084(17) 0.70053(14) 0.0346(8) Uani 1 1 d . . .
H10 H 0.2306 0.4328 0.6782 0.042 Uiso 1 1 calc R . .
C102 C 0.2456(2) 0.42401(16) 0.75360(14) 0.0365(8) Uani 1 1 d . . .
C103 C 0.1170(2) 0.4168(2) 0.74663(15) 0.0473(10) Uani 1 1 d . . .
H10A H 0.1390 0.3833 0.7273 0.057 Uiso 1 1 calc R . .
H10B H 0.1022 0.4624 0.7195 0.057 Uiso 1 1 calc R . .
C104 C 0.0468(3) 0.4000(2) 0.78356(19) 0.0570(11) Uani 1 1 d . . .
H10D H 0.0315 0.4284 0.8075 0.068 Uiso 1 1 calc R . .
H10C H 0.0026 0.4113 0.7617 0.068 Uiso 1 1 calc R . .
C105 C 0.0465(2) 0.2865(2) 0.79256(17) 0.0466(9) Uani 1 1 d . . .
H10E H 0.0802 0.2887 0.7583 0.056 Uiso 1 1 calc R . .
H10F H -0.0088 0.3008 0.7843 0.056 Uiso 1 1 calc R . .
C106 C 0.0635(2) 0.21625(19) 0.83058(17) 0.0445(9) Uani 1 1 d . . .
H10H H 0.0410 0.2162 0.8675 0.053 Uiso 1 1 calc R . .
H10G H 0.0391 0.1882 0.8197 0.053 Uiso 1 1 calc R . .
C107 C 0.1701(2) 0.11965(17) 0.83289(16) 0.0375(8) Uani 1 1 d . . .
H10I H 0.1357 0.1107 0.8125 0.045 Uiso 1 1 calc R . .
H10J H 0.1658 0.0899 0.8709 0.045 Uiso 1 1 calc R . .
C108 C 0.25304(19) 0.10425(18) 0.80909(15) 0.0371(8) Uani 1 1 d . . .
H10K H 0.2654 0.0606 0.8019 0.045 Uiso 1 1 calc R . .
H10L H 0.2598 0.1403 0.7743 0.045 Uiso 1 1 calc R . .
C109 C 0.59973(19) 0.03118(15) 0.70555(13) 0.0278(7) Uani 1 1 d . . .
C110 C 0.61594(19) 0.05253(15) 0.64933(13) 0.0284(7) Uani 1 1 d . . .
H11 H 0.5828 0.0488 0.6271 0.034 Uiso 1 1 calc R . .
C111 C 0.68130(19) 0.07961(16) 0.62561(13) 0.0292(7) Uani 1 1 d . . .
C112 C 0.72789(19) 0.08610(15) 0.65903(13) 0.0285(7) Uani 1 1 d . . .
C113 C 0.71207(18) 0.06477(15) 0.71450(12) 0.0253(6) Uani 1 1 d . . .
H11A H 0.7442 0.0699 0.7367 0.030 Uiso 1 1 calc R . .
C114 C 0.64920(19) 0.03574(15) 0.73807(12) 0.0270(7) Uani 1 1 d . . .
C115 C 0.6630(2) 0.08229(19) 0.53844(14) 0.0394(8) Uani 1 1 d . . .
H11B H 0.6055 0.0975 0.5455 0.047 Uiso 1 1 calc R . .
H11C H 0.6772 0.0324 0.5469 0.047 Uiso 1 1 calc R . .
C116 C 0.6879(2) 0.11606(18) 0.48068(15) 0.0424(9) Uani 1 1 d . . .
H11E H 0.7448 0.1128 0.4763 0.051 Uiso 1 1 calc R . .
H11D H 0.6772 0.0932 0.4576 0.051 Uiso 1 1 calc R . .
C117 C 0.6516(3) 0.2177(2) 0.40828(15) 0.0477(10) Uani 1 1 d . . .
H11F H 0.6347 0.1919 0.3903 0.057 Uiso 1 1 calc R . .
H11G H 0.7067 0.2186 0.3951 0.057 Uiso 1 1 calc R . .
C118 C 0.6017(3) 0.28801(19) 0.39436(16) 0.0443(9) Uani 1 1 d . . .
H11H H 0.5971 0.3069 0.3549 0.053 Uiso 1 1 calc R . .
H11I H 0.5486 0.2879 0.4130 0.053 Uiso 1 1 calc R . .
C119 C 0.5873(2) 0.39529(18) 0.40284(15) 0.0414(9) Uani 1 1 d . . .
H11J H 0.5516 0.4061 0.3748 0.050 Uiso 1 1 calc R . .
H11K H 0.6205 0.4281 0.3894 0.050 Uiso 1 1 calc R . .
C120 C 0.5392(2) 0.40378(17) 0.45392(14) 0.0346(8) Uani 1 1 d . . .
H12B H 0.4976 0.4465 0.4452 0.042 Uiso 1 1 calc R . .
H12A H 0.5142 0.3655 0.4723 0.042 Uiso 1 1 calc R . .
C121 C 0.5576(2) 0.41480(17) 0.53647(14) 0.0346(8) Uani 1 1 d . . .
C122 C 0.4808(2) 0.42139(16) 0.55363(14) 0.0341(8) Uani 1 1 d . . .
H12 H 0.4461 0.4206 0.5310 0.041 Uiso 1 1 calc R . .
C123 C 0.4503(2) 0.42963(16) 0.60566(14) 0.0327(7) Uani 1 1 d . . .
C124 C 0.3709(2) 0.43608(16) 0.62340(14) 0.0320(7) Uani 1 1 d . . .
C125 C 0.3129(2) 0.4432(2) 0.58589(15) 0.0445(9) Uani 1 1 d . . .
H12D H 0.3299 0.4675 0.5487 0.067 Uiso 1 1 calc R . .
H12E H 0.2612 0.4687 0.5964 0.067 Uiso 1 1 calc R . .
H12C H 0.3097 0.3981 0.5882 0.067 Uiso 1 1 calc R . .
C126 C 0.4772(2) 0.43835(17) 0.69014(14) 0.0357(8) Uani 1 1 d . . .
C127 C 0.5318(3) 0.4476(2) 0.72271(17) 0.0480(10) Uani 1 1 d . . .
H12F H 0.5572 0.4033 0.7470 0.072 Uiso 1 1 calc R . .
H12H H 0.5018 0.4766 0.7441 0.072 Uiso 1 1 calc R . .
H12G H 0.5717 0.4689 0.6981 0.072 Uiso 1 1 calc R . .
C128 C 0.5039(2) 0.43177(16) 0.63869(14) 0.0341(8) Uani 1 1 d . . .
C129 C 0.5845(2) 0.42713(16) 0.61759(14) 0.0347(8) Uani 1 1 d . . .
H12I H 0.6204 0.4298 0.6385 0.042 Uiso 1 1 calc R . .
C130 C 0.6105(2) 0.41897(17) 0.56865(15) 0.0377(8) Uani 1 1 d . . .
C131 C 0.7398(2) 0.4273(2) 0.57210(18) 0.0482(10) Uani 1 1 d . . .
H13A H 0.7489 0.3917 0.6077 0.058 Uiso 1 1 calc R . .
H13B H 0.7184 0.4718 0.5778 0.058 Uiso 1 1 calc R . .
C132 C 0.8157(2) 0.4269(2) 0.53561(17) 0.0465(9) Uani 1 1 d . . .
H13C H 0.8042 0.4576 0.4986 0.056 Uiso 1 1 calc R . .
H13D H 0.8506 0.4444 0.5490 0.056 Uiso 1 1 calc R . .
C133 C 0.9113(2) 0.32646(19) 0.57266(17) 0.0460(9) Uani 1 1 d . . .
H13E H 0.8875 0.3305 0.6084 0.055 Uiso 1 1 calc R . .
H13F H 0.9563 0.3475 0.5616 0.055 Uiso 1 1 calc R . .
C134 C 0.9389(2) 0.25183(17) 0.57641(14) 0.0371(8) Uani 1 1 d . . .
H13G H 0.9544 0.2483 0.5397 0.045 Uiso 1 1 calc R . .
H13H H 0.9851 0.2297 0.5976 0.045 Uiso 1 1 calc R . .
C135 C 0.9062(2) 0.14828(17) 0.62889(14) 0.0365(8) Uani 1 1 d . . .
H13J H 0.9485 0.1413 0.6511 0.044 Uiso 1 1 calc R . .
H13I H 0.9280 0.1243 0.6021 0.044 Uiso 1 1 calc R . .
C136 C 0.84108(19) 0.12026(16) 0.66419(13) 0.0308(7) Uani 1 1 d . . .
H13K H 0.8626 0.0751 0.6901 0.037 Uiso 1 1 calc R . .
H13L H 0.8114 0.1506 0.6851 0.037 Uiso 1 1 calc R . .
C137 C 0.5209(2) 0.21860(18) 0.61127(15) 0.0390(8) Uani 1 1 d . . .
H13 H 0.4723 0.2069 0.6170 0.047 Uiso 1 1 calc R . .
C138 C 0.5589(2) 0.23496(18) 0.56008(15) 0.0405(9) Uani 1 1 d . . .
H13M H 0.5368 0.2349 0.5303 0.049 Uiso 1 1 calc R . .
C139 C 0.6302(2) 0.25159(17) 0.55273(15) 0.0425(9) Uani 1 1 d . . .
H13N H 0.6576 0.2624 0.5178 0.051 Uiso 1 1 calc R . .
C140 C 0.6611(2) 0.25239(17) 0.59620(14) 0.0377(8) Uani 1 1 d . . .
H14 H 0.7094 0.2645 0.5916 0.045 Uiso 1 1 calc R . .
C141 C 0.6204(2) 0.23521(18) 0.64677(15) 0.0396(9) Uani 1 1 d . . .
H14D H 0.6414 0.2349 0.6772 0.048 Uiso 1 1 calc R . .
C142 C 0.5078(2) 0.20460(17) 0.70743(13) 0.0364(8) Uani 1 1 d . . .
H14F H 0.5439 0.1853 0.7364 0.044 Uiso 1 1 calc R . .
H14E H 0.4767 0.1718 0.7119 0.044 Uiso 1 1 calc R . .
C143 C 0.4539(2) 0.27246(17) 0.70986(13) 0.0357(8) Uani 1 1 d . . .
H14H H 0.4859 0.3048 0.7047 0.043 Uiso 1 1 calc R . .
H14G H 0.4191 0.2915 0.6801 0.043 Uiso 1 1 calc R . .
C144 C 0.4399(2) 0.25895(17) 0.80479(14) 0.0350(8) Uani 1 1 d . . .
H14I H 0.4934 0.2596 0.8009 0.042 Uiso 1 1 calc R . .
C145 C 0.3979(2) 0.25228(16) 0.85437(14) 0.0337(8) Uani 1 1 d . . .
H14J H 0.4218 0.2480 0.8849 0.040 Uiso 1 1 calc R . .
C146 C 0.3196(2) 0.25190(17) 0.85884(15) 0.0377(8) Uani 1 1 d . . .
H14K H 0.2893 0.2477 0.8926 0.045 Uiso 1 1 calc R . .
C147 C 0.2860(2) 0.25753(17) 0.81458(15) 0.0396(8) Uani 1 1 d . . .
H14L H 0.2324 0.2573 0.8175 0.047 Uiso 1 1 calc R . .
C148 C 0.3305(2) 0.26349(17) 0.76591(15) 0.0361(8) Uani 1 1 d . . .
H14M H 0.3079 0.2669 0.7351 0.043 Uiso 1 1 calc R . .
C149 C 0.1355(4) 0.4055(3) 0.0702(3) 0.104(2) Uani 1 1 d . . .
H14B H 0.1478 0.4202 0.0309 0.156 Uiso 1 1 calc R . .
H14C H 0.0963 0.4420 0.0804 0.156 Uiso 1 1 calc R . .
H14A H 0.1147 0.3652 0.0815 0.156 Uiso 1 1 calc R . .
C150 C 0.2057(4) 0.3893(3) 0.0965(3) 0.0818(18) Uani 1 1 d . . .
C151 C 0.6944(4) 0.1350(3) 0.9716(2) 0.0827(17) Uani 1 1 d . . .
H15A H 0.7081 0.1616 0.9343 0.124 Uiso 1 1 calc R . .
H15C H 0.7414 0.1152 0.9914 0.124 Uiso 1 1 calc R . .
H15B H 0.6553 0.1646 0.9892 0.124 Uiso 1 1 calc R . .
C152 C 0.6623(3) 0.0811(3) 0.9713(2) 0.0685(14) Uani 1 1 d . . .
C153 C 0.1081(3) 0.3519(3) 0.9151(2) 0.0756(15) Uani 1 1 d . . .
H15E H 0.1387 0.3772 0.8844 0.113 Uiso 1 1 calc R . .
H15D H 0.1044 0.3113 0.9089 0.113 Uiso 1 1 calc R . .
H15F H 0.1339 0.3386 0.9482 0.113 Uiso 1 1 calc R . .
C154 C 0.0319(3) 0.3935(3) 0.92071(19) 0.0581(12) Uani 1 1 d . . .
C155 C 0.1993(3) 0.1221(3) 0.9632(2) 0.0840(17) Uani 1 1 d . . .
H15H H 0.1655 0.1619 0.9395 0.126 Uiso 1 1 calc R . .
H15G H 0.2469 0.1060 0.9421 0.126 Uiso 1 1 calc R . .
H15I H 0.2133 0.1343 0.9917 0.126 Uiso 1 1 calc R . .
C156 C 0.1582(3) 0.0691(3) 0.9875(2) 0.0665(13) Uani 1 1 d . . .
C157 C 0.5971(3) -0.6610(3) 0.9196(2) 0.0724(14) Uani 1 1 d . . .
H15J H 0.6329 -0.6838 0.8956 0.109 Uiso 1 1 calc R . .
H15K H 0.5641 -0.6907 0.9434 0.109 Uiso 1 1 calc R . .
H15L H 0.6274 -0.6510 0.9416 0.109 Uiso 1 1 calc R . .
C158 C 0.5488(3) -0.5992(3) 0.8881(2) 0.0728(15) Uani 1 1 d . . .


_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
P1 F4 1.549(4) . ?
P1 F5 1.554(4) . ?
P1 F2 1.564(4) . ?
P1 F1 1.578(4) . ?
P1 F3 1.593(3) . ?
P1 F6 1.608(3) . ?
P2 F7 1.511(4) . ?
P2 F9 1.562(3) . ?
P2 F12 1.573(4) . ?
P2 F11 1.591(4) . ?
P2 F10 1.603(3) . ?
P2 F8 1.606(4) . ?
P3 F13 1.516(4) . ?
P3 F16 1.522(4) . ?
P3 F18 1.533(4) . ?
P3 F15 1.542(4) . ?
P3 F17 1.601(3) . ?
P3 F14 1.606(3) . ?
P4 F21 1.508(6) . ?
P4 F23 1.514(6) . ?
P4 F24 1.539(4) . ?
P4 F20 1.541(6) . ?
P4 F19 1.565(5) . ?
P4 F22 1.590(5) . ?
O1 C13 1.369(4) . ?
O1 C17 1.459(4) . ?
O2 C19 1.405(4) . ?
O2 C18 1.433(4) . ?
O3 C20 1.398(4) . ?
O3 C21 1.415(5) . ?
O4 C23 1.374(4) . ?
O4 C22 1.432(4) . ?
O5 C28 1.369(4) . ?
O5 C29 1.443(5) . ?
O6 C31 1.404(5) . ?
O6 C30 1.436(4) . ?
O7 C33 1.407(4) . ?
O7 C32 1.435(4) . ?
O8 C14 1.381(4) . ?
O8 C34 1.435(4) . ?
O9 C47 1.375(4) . ?
O9 C46 1.454(5) . ?
O10 C44 1.399(5) . ?
O10 C45 1.403(5) . ?
O11 C43 1.417(5) . ?
O11 C42 1.425(4) . ?
O12 C37 1.365(4) . ?
O12 C41 1.439(4) . ?
O13 C38 1.362(4) . ?
O13 C62 1.436(4) . ?
O14 C61 1.421(4) . ?
O14 C60 1.428(4) . ?
O15 C58 1.426(4) . ?
O15 C59 1.429(4) . ?
O16 C56 1.365(4) . ?
O16 C57 1.441(4) . ?
O17 C111 1.369(4) . ?
O17 C115 1.428(4) . ?
O18 C117 1.405(4) . ?
O18 C116 1.425(4) . ?
O19 C119 1.409(4) . ?
O19 C118 1.432(4) . ?
O20 C121 1.370(4) . ?
O20 C120 1.439(4) . ?
O21 C133 1.423(5) . ?
O21 C132 1.438(4) . ?
O22 C130 1.370(4) . ?
O22 C131 1.447(5) . ?
O23 C135 1.416(4) . ?
O23 C134 1.421(4) . ?
O24 C112 1.398(4) . ?
O24 C136 1.424(4) . ?
O25 C87 1.381(4) . ?
O25 C91 1.414(4) . ?
O26 C92 1.413(4) . ?
O26 C93 1.439(4) . ?
O27 C94 1.403(4) . ?
O27 C95 1.428(4) . ?
O28 C97 1.369(4) . ?
O28 C96 1.427(5) . ?
O29 C102 1.371(4) . ?
O29 C103 1.441(5) . ?
O30 C105 1.413(5) . ?
O30 C104 1.425(5) . ?
O31 C107 1.410(4) . ?
O31 C106 1.423(4) . ?
O32 C88 1.369(4) . ?
O32 C108 1.438(4) . ?
N1 C63 1.344(5) . ?
N1 C67 1.353(5) . ?
N1 C68 1.462(5) . ?
N2 C74 1.340(5) . ?
N2 C70 1.340(5) . ?
N2 C69 1.493(5) . ?
N3 C141 1.328(5) . ?
N3 C137 1.346(5) . ?
N3 C142 1.490(4) . ?
N4 C144 1.340(5) . ?
N4 C148 1.346(5) . ?
N4 C143 1.468(4) . ?
N5 C158 1.141(7) . ?
N6 C152 1.128(7) . ?
N7 C150 1.159(8) . ?
N8 C156 1.151(7) . ?
N9 C154 1.131(6) . ?
C1 C2 1.530(5) . ?
C1 H1A 0.9800 . ?
C1 H1C 0.9800 . ?
C1 H1B 0.9800 . ?
C2 C11 1.533(4) . ?
C2 C3 1.536(5) . ?
C2 C35 1.544(4) . ?
C3 C4 1.369(4) . ?
C3 C8 1.421(5) . ?
C4 C5 1.410(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.370(6) . ?
C5 H5 0.9500 . ?
C6 C7 1.397(5) . ?
C6 H6 0.9500 . ?
C7 C8 1.407(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.534(4) . ?
C9 C16 1.520(5) . ?
C9 C10 1.523(5) . ?
C9 C40 1.531(5) . ?
C10 H10N 0.9800 . ?
C10 H10O 0.9800 . ?
C10 H10M 0.9800 . ?
C11 C16 1.393(4) . ?
C11 C12 1.401(5) . ?
C12 C13 1.391(5) . ?
C12 H12J 0.9500 . ?
C13 C14 1.415(4) . ?
C14 C15 1.385(5) . ?
C15 C16 1.386(5) . ?
C15 H15 0.9500 . ?
C17 C18 1.496(5) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.502(5) . ?
C19 H19B 0.9900 . ?
C19 H19A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 H20A 0.9900 . ?
C21 C22 1.518(6) . ?
C21 H21B 0.9900 . ?
C21 H21A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 H22A 0.9900 . ?
C23 C24 1.358(5) . ?
C23 C28 1.433(5) . ?
C24 C25 1.434(5) . ?
C24 H24 0.9500 . ?
C25 C50 1.413(5) . ?
C25 C26 1.439(5) . ?
C26 C52 1.390(5) . ?
C26 C27 1.435(5) . ?
C27 C28 1.359(5) . ?
C27 H27 0.9500 . ?
C29 C30 1.499(6) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30B 0.9900 . ?
C30 H30A 0.9900 . ?
C31 C32 1.520(5) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32B 0.9900 . ?
C32 H32A 0.9900 . ?
C33 C34 1.497(5) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34B 0.9900 . ?
C34 H34A 0.9900 . ?
C35 C36 1.388(4) . ?
C35 C40 1.398(4) . ?
C36 C37 1.404(4) . ?
C36 H36 0.9500 . ?
C37 C38 1.407(5) . ?
C38 C39 1.384(5) . ?
C39 C40 1.389(4) . ?
C39 H39 0.9500 . ?
C41 C42 1.488(5) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 H42B 0.9900 . ?
C42 H42A 0.9900 . ?
C43 C44 1.518(7) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 H44B 0.9900 . ?
C44 H44A 0.9900 . ?
C45 C46 1.496(6) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 C48 1.355(5) . ?
C47 C56 1.439(5) . ?
C48 C49 1.428(5) . ?
C48 H48 0.9500 . ?
C49 C50 1.415(5) . ?
C49 C54 1.438(5) . ?
C50 C51 1.532(5) . ?
C51 H51A 0.9800 . ?
C51 H51C 0.9800 . ?
C51 H51B 0.9800 . ?
C52 C54 1.405(5) . ?
C52 C53 1.548(5) . ?
C53 H53A 0.9800 . ?
C53 H53C 0.9800 . ?
C53 H53B 0.9800 . ?
C54 C55 1.413(5) . ?
C55 C56 1.360(5) . ?
C55 H55 0.9500 . ?
C57 C58 1.485(5) . ?
C57 H57B 0.9900 . ?
C57 H57A 0.9900 . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59 C60 1.473(5) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C61 C62 1.495(5) . ?
C61 H61B 0.9900 . ?
C61 H61A 0.9900 . ?
C62 H62B 0.9900 . ?
C62 H62A 0.9900 . ?
C63 C64 1.390(6) . ?
C63 H63 0.9500 . ?
C64 C65 1.365(6) . ?
C64 H64 0.9500 . ?
C65 C66 1.347(6) . ?
C65 H65 0.9500 . ?
C66 C67 1.365(6) . ?
C66 H66 0.9500 . ?
C67 H67 0.9500 . ?
C68 C69 1.500(5) . ?
C68 H68B 0.9900 . ?
C68 H68A 0.9900 . ?
C69 H69B 0.9900 . ?
C69 H69A 0.9900 . ?
C70 C71 1.370(5) . ?
C70 H70 0.9500 . ?
C71 C72 1.375(5) . ?
C71 H71 0.9500 . ?
C72 C73 1.333(5) . ?
C72 H72 0.9500 . ?
C73 C74 1.393(5) . ?
C73 H73 0.9500 . ?
C74 H74 0.9500 . ?
C75 C76 1.496(5) . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C75 H75A 0.9800 . ?
C76 C109 1.513(4) . ?
C76 C77 1.543(4) . ?
C76 C90 1.570(4) . ?
C77 C78 1.389(5) . ?
C77 C82 1.393(5) . ?
C78 C79 1.419(5) . ?
C78 H78 0.9500 . ?
C79 C80 1.367(5) . ?
C79 H79 0.9500 . ?
C80 C81 1.414(5) . ?
C80 H80 0.9500 . ?
C81 C82 1.387(4) . ?
C81 H81 0.9500 . ?
C82 C83 1.542(4) . ?
C83 C84 1.512(5) . ?
C83 C85 1.538(4) . ?
C83 C114 1.541(4) . ?
C84 H84A 0.9800 . ?
C84 H84C 0.9800 . ?
C84 H84B 0.9800 . ?
C85 C90 1.384(5) . ?
C85 C86 1.391(4) . ?
C86 C87 1.397(4) . ?
C86 H86 0.9500 . ?
C87 C88 1.398(5) . ?
C88 C89 1.405(4) . ?
C89 C90 1.382(4) . ?
C89 H89 0.9500 . ?
C91 C92 1.507(4) . ?
C91 H91B 0.9900 . ?
C91 H91A 0.9900 . ?
C92 H92A 0.9900 . ?
C92 H92B 0.9900 . ?
C93 C94 1.483(5) . ?
C93 H93B 0.9900 . ?
C93 H93A 0.9900 . ?
C94 H94B 0.9900 . ?
C94 H94A 0.9900 . ?
C95 C96 1.521(5) . ?
C95 H95B 0.9900 . ?
C95 H95A 0.9900 . ?
C96 H96B 0.9900 . ?
C96 H96A 0.9900 . ?
C97 C98 1.363(5) . ?
C97 C102 1.432(5) . ?
C98 C99 1.430(5) . ?
C98 H98 0.9500 . ?
C99 C126 1.410(5) . ?
C99 C100 1.421(5) . ?
C100 C124 1.420(5) . ?
C100 C101 1.442(5) . ?
C101 C102 1.360(5) . ?
C101 H10 0.9500 . ?
C103 C104 1.496(6) . ?
C103 H10A 0.9900 . ?
C103 H10B 0.9900 . ?
C104 H10D 0.9900 . ?
C104 H10C 0.9900 . ?
C105 C106 1.479(5) . ?
C105 H10E 0.9900 . ?
C105 H10F 0.9900 . ?
C106 H10H 0.9900 . ?
C106 H10G 0.9900 . ?
C107 C108 1.497(5) . ?
C107 H10I 0.9900 . ?
C107 H10J 0.9900 . ?
C108 H10K 0.9900 . ?
C108 H10L 0.9900 . ?
C109 C114 1.393(5) . ?
C109 C110 1.399(4) . ?
C110 C111 1.408(5) . ?
C110 H11 0.9500 . ?
C111 C112 1.393(5) . ?
C112 C113 1.380(4) . ?
C113 C114 1.391(4) . ?
C113 H11A 0.9500 . ?
C115 C116 1.493(5) . ?
C115 H11B 0.9900 . ?
C115 H11C 0.9900 . ?
C116 H11E 0.9900 . ?
C116 H11D 0.9900 . ?
C117 C118 1.483(5) . ?
C117 H11F 0.9900 . ?
C117 H11G 0.9900 . ?
C118 H11H 0.9900 . ?
C118 H11I 0.9900 . ?
C119 C120 1.511(5) . ?
C119 H11J 0.9900 . ?
C119 H11K 0.9900 . ?
C120 H12B 0.9900 . ?
C120 H12A 0.9900 . ?
C121 C122 1.351(5) . ?
C121 C130 1.429(5) . ?
C122 C123 1.446(5) . ?
C122 H12 0.9500 . ?
C123 C124 1.397(5) . ?
C123 C128 1.436(5) . ?
C124 C125 1.509(5) . ?
C125 H12D 0.9800 . ?
C125 H12E 0.9800 . ?
C125 H12C 0.9800 . ?
C126 C128 1.408(5) . ?
C126 C127 1.518(5) . ?
C127 H12F 0.9800 . ?
C127 H12H 0.9800 . ?
C127 H12G 0.9800 . ?
C128 C129 1.439(5) . ?
C129 C130 1.356(5) . ?
C129 H12I 0.9500 . ?
C131 C132 1.519(6) . ?
C131 H13A 0.9900 . ?
C131 H13B 0.9900 . ?
C132 H13C 0.9900 . ?
C132 H13D 0.9900 . ?
C133 C134 1.527(5) . ?
C133 H13E 0.9900 . ?
C133 H13F 0.9900 . ?
C134 H13G 0.9900 . ?
C134 H13H 0.9900 . ?
C135 C136 1.490(5) . ?
C135 H13J 0.9900 . ?
C135 H13I 0.9900 . ?
C136 H13K 0.9900 . ?
C136 H13L 0.9900 . ?
C137 C138 1.378(5) . ?
C137 H13 0.9500 . ?
C138 C139 1.390(6) . ?
C138 H13M 0.9500 . ?
C139 C140 1.378(5) . ?
C139 H13N 0.9500 . ?
C140 C141 1.385(5) . ?
C140 H14 0.9500 . ?
C141 H14D 0.9500 . ?
C142 C143 1.529(5) . ?
C142 H14F 0.9900 . ?
C142 H14E 0.9900 . ?
C143 H14H 0.9900 . ?
C143 H14G 0.9900 . ?
C144 C145 1.375(5) . ?
C144 H14I 0.9500 . ?
C145 C146 1.388(5) . ?
C145 H14J 0.9500 . ?
C146 C147 1.370(5) . ?
C146 H14K 0.9500 . ?
C147 C148 1.375(5) . ?
C147 H14L 0.9500 . ?
C148 H14M 0.9500 . ?
C149 C150 1.444(9) . ?
C149 H14B 0.9800 . ?
C149 H14C 0.9800 . ?
C149 H14A 0.9800 . ?
C151 C152 1.455(8) . ?
C151 H15A 0.9800 . ?
C151 H15C 0.9800 . ?
C151 H15B 0.9800 . ?
C153 C154 1.419(7) . ?
C153 H15E 0.9800 . ?
C153 H15D 0.9800 . ?
C153 H15F 0.9800 . ?
C155 C156 1.442(8) . ?
C155 H15H 0.9800 . ?
C155 H15G 0.9800 . ?
C155 H15I 0.9800 . ?
C157 C158 1.429(7) . ?
C157 H15J 0.9800 . ?
C157 H15K 0.9800 . ?
C157 H15L 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
F4 P1 F5 90.8(3) . . ?
F4 P1 F2 91.5(3) . . ?
F5 P1 F2 177.5(3) . . ?
F4 P1 F1 177.9(2) . . ?
F5 P1 F1 89.0(3) . . ?
F2 P1 F1 88.6(3) . . ?
F4 P1 F3 90.3(2) . . ?
F5 P1 F3 90.8(2) . . ?
F2 P1 F3 90.0(2) . . ?
F1 P1 F3 91.85(19) . . ?
F4 P1 F6 91.8(2) . . ?
F5 P1 F6 88.94(19) . . ?
F2 P1 F6 90.15(18) . . ?
F1 P1 F6 86.07(17) . . ?
F3 P1 F6 177.92(18) . . ?
F7 P2 F9 90.3(3) . . ?
F7 P2 F12 95.6(3) . . ?
F9 P2 F12 173.2(3) . . ?
F7 P2 F11 93.3(3) . . ?
F9 P2 F11 92.4(2) . . ?
F12 P2 F11 90.5(3) . . ?
F7 P2 F10 177.0(3) . . ?
F9 P2 F10 89.8(2) . . ?
F12 P2 F10 84.1(2) . . ?
F11 P2 F10 89.6(2) . . ?
F7 P2 F8 89.7(3) . . ?
F9 P2 F8 86.7(2) . . ?
F12 P2 F8 90.0(3) . . ?
F11 P2 F8 176.8(2) . . ?
F10 P2 F8 87.3(2) . . ?
F13 P3 F16 176.4(3) . . ?
F13 P3 F18 89.2(4) . . ?
F16 P3 F18 89.4(4) . . ?
F13 P3 F15 90.6(4) . . ?
F16 P3 F15 90.7(4) . . ?
F18 P3 F15 177.0(2) . . ?
F13 P3 F17 91.9(2) . . ?
F16 P3 F17 91.5(2) . . ?
F18 P3 F17 90.11(19) . . ?
F15 P3 F17 92.86(17) . . ?
F13 P3 F14 87.1(2) . . ?
F16 P3 F14 89.6(2) . . ?
F18 P3 F14 90.50(19) . . ?
F15 P3 F14 86.52(17) . . ?
F17 P3 F14 178.78(17) . . ?
F21 P4 F23 100.1(5) . . ?
F21 P4 F24 176.7(4) . . ?
F23 P4 F24 83.1(4) . . ?
F21 P4 F20 91.9(5) . . ?
F23 P4 F20 167.8(5) . . ?
F24 P4 F20 84.9(4) . . ?
F21 P4 F19 90.5(4) . . ?
F23 P4 F19 92.7(4) . . ?
F24 P4 F19 90.3(2) . . ?
F20 P4 F19 89.1(3) . . ?
F21 P4 F22 91.7(4) . . ?
F23 P4 F22 88.5(4) . . ?
F24 P4 F22 87.4(3) . . ?
F20 P4 F22 89.1(3) . . ?
F19 P4 F22 177.3(3) . . ?
C13 O1 C17 115.3(3) . . ?
C19 O2 C18 112.4(3) . . ?
C20 O3 C21 114.6(3) . . ?
C23 O4 C22 116.5(3) . . ?
C28 O5 C29 117.0(3) . . ?
C31 O6 C30 113.4(3) . . ?
C33 O7 C32 112.7(3) . . ?
C14 O8 C34 115.1(3) . . ?
C47 O9 C46 116.1(3) . . ?
C44 O10 C45 112.6(4) . . ?
C43 O11 C42 113.5(3) . . ?
C37 O12 C41 117.8(3) . . ?
C38 O13 C62 116.7(3) . . ?
C61 O14 C60 112.6(3) . . ?
C58 O15 C59 112.5(3) . . ?
C56 O16 C57 116.9(3) . . ?
C111 O17 C115 116.5(3) . . ?
C117 O18 C116 113.3(3) . . ?
C119 O19 C118 112.7(3) . . ?
C121 O20 C120 116.0(3) . . ?
C133 O21 C132 111.4(3) . . ?
C130 O22 C131 116.6(3) . . ?
C135 O23 C134 112.9(3) . . ?
C112 O24 C136 116.3(2) . . ?
C87 O25 C91 116.0(2) . . ?
C92 O26 C93 112.4(3) . . ?
C94 O27 C95 112.9(3) . . ?
C97 O28 C96 115.9(3) . . ?
C102 O29 C103 117.2(3) . . ?
C105 O30 C104 115.6(3) . . ?
C107 O31 C106 114.7(3) . . ?
C88 O32 C108 116.5(2) . . ?
C63 N1 C67 119.9(4) . . ?
C63 N1 C68 121.2(3) . . ?
C67 N1 C68 118.9(4) . . ?
C74 N2 C70 121.5(3) . . ?
C74 N2 C69 120.3(3) . . ?
C70 N2 C69 118.1(3) . . ?
C141 N3 C137 121.6(3) . . ?
C141 N3 C142 119.7(3) . . ?
C137 N3 C142 118.6(3) . . ?
C144 N4 C148 121.3(3) . . ?
C144 N4 C143 118.1(3) . . ?
C148 N4 C143 120.7(3) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1C C1 H1B 109.5 . . ?
C1 C2 C11 114.4(3) . . ?
C1 C2 C3 113.5(3) . . ?
C11 C2 C3 104.8(3) . . ?
C1 C2 C35 113.5(3) . . ?
C11 C2 C35 106.0(2) . . ?
C3 C2 C35 103.7(3) . . ?
C4 C3 C8 120.2(3) . . ?
C4 C3 C2 126.8(3) . . ?
C8 C3 C2 112.9(3) . . ?
C3 C4 C5 120.0(3) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
C6 C5 C4 120.3(3) . . ?
C6 C5 H5 119.9 . . ?
C4 C5 H5 119.9 . . ?
C5 C6 C7 120.9(3) . . ?
C5 C6 H6 119.6 . . ?
C7 C6 H6 119.6 . . ?
C6 C7 C8 119.4(3) . . ?
C6 C7 H7 120.3 . . ?
C8 C7 H7 120.3 . . ?
C7 C8 C3 119.2(3) . . ?
C7 C8 C9 126.7(3) . . ?
C3 C8 C9 114.0(3) . . ?
C16 C9 C10 115.0(3) . . ?
C16 C9 C40 106.7(3) . . ?
C10 C9 C40 114.1(3) . . ?
C16 C9 C8 104.5(3) . . ?
C10 C9 C8 112.8(3) . . ?
C40 C9 C8 102.5(3) . . ?
C9 C10 H10N 109.5 . . ?
C9 C10 H10O 109.5 . . ?
H10N C10 H10O 109.5 . . ?
C9 C10 H10M 109.5 . . ?
H10N C10 H10M 109.5 . . ?
H10O C10 H10M 109.5 . . ?
C16 C11 C12 120.3(3) . . ?
C16 C11 C2 113.7(3) . . ?
C12 C11 C2 126.0(3) . . ?
C13 C12 C11 119.8(3) . . ?
C13 C12 H12J 120.1 . . ?
C11 C12 H12J 120.1 . . ?
O1 C13 C12 124.9(3) . . ?
O1 C13 C14 115.4(3) . . ?
C12 C13 C14 119.7(3) . . ?
O8 C14 C15 124.4(3) . . ?
O8 C14 C13 115.9(3) . . ?
C15 C14 C13 119.7(3) . . ?
C14 C15 C16 120.7(3) . . ?
C14 C15 H15 119.7 . . ?
C16 C15 H15 119.7 . . ?
C15 C16 C11 119.9(3) . . ?
C15 C16 C9 125.3(3) . . ?
C11 C16 C9 114.7(3) . . ?
O1 C17 C18 107.7(3) . . ?
O1 C17 H17A 110.2 . . ?
C18 C17 H17A 110.2 . . ?
O1 C17 H17B 110.2 . . ?
C18 C17 H17B 110.2 . . ?
H17A C17 H17B 108.5 . . ?
O2 C18 C17 109.7(3) . . ?
O2 C18 H18A 109.7 . . ?
C17 C18 H18A 109.7 . . ?
O2 C18 H18B 109.7 . . ?
C17 C18 H18B 109.7 . . ?
H18A C18 H18B 108.2 . . ?
O2 C19 C20 110.6(3) . . ?
O2 C19 H19B 109.5 . . ?
C20 C19 H19B 109.5 . . ?
O2 C19 H19A 109.5 . . ?
C20 C19 H19A 109.5 . . ?
H19B C19 H19A 108.1 . . ?
O3 C20 C19 111.2(3) . . ?
O3 C20 H20B 109.4 . . ?
C19 C20 H20B 109.4 . . ?
O3 C20 H20A 109.4 . . ?
C19 C20 H20A 109.4 . . ?
H20B C20 H20A 108.0 . . ?
O3 C21 C22 110.3(3) . . ?
O3 C21 H21B 109.6 . . ?
C22 C21 H21B 109.6 . . ?
O3 C21 H21A 109.6 . . ?
C22 C21 H21A 109.6 . . ?
H21B C21 H21A 108.1 . . ?
O4 C22 C21 107.4(3) . . ?
O4 C22 H22B 110.2 . . ?
C21 C22 H22B 110.2 . . ?
O4 C22 H22A 110.2 . . ?
C21 C22 H22A 110.2 . . ?
H22B C22 H22A 108.5 . . ?
C24 C23 O4 124.8(3) . . ?
C24 C23 C28 120.4(3) . . ?
O4 C23 C28 114.8(3) . . ?
C23 C24 C25 121.4(3) . . ?
C23 C24 H24 119.3 . . ?
C25 C24 H24 119.3 . . ?
C50 C25 C24 121.6(3) . . ?
C50 C25 C26 119.8(3) . . ?
C24 C25 C26 118.6(3) . . ?
C52 C26 C27 122.2(3) . . ?
C52 C26 C25 120.2(3) . . ?
C27 C26 C25 117.6(3) . . ?
C28 C27 C26 122.2(3) . . ?
C28 C27 H27 118.9 . . ?
C26 C27 H27 118.9 . . ?
C27 C28 O5 125.8(3) . . ?
C27 C28 C23 119.5(3) . . ?
O5 C28 C23 114.7(3) . . ?
O5 C29 C30 107.1(3) . . ?
O5 C29 H29A 110.3 . . ?
C30 C29 H29A 110.3 . . ?
O5 C29 H29B 110.3 . . ?
C30 C29 H29B 110.3 . . ?
H29A C29 H29B 108.5 . . ?
O6 C30 C29 111.3(3) . . ?
O6 C30 H30B 109.4 . . ?
C29 C30 H30B 109.4 . . ?
O6 C30 H30A 109.4 . . ?
C29 C30 H30A 109.4 . . ?
H30B C30 H30A 108.0 . . ?
O6 C31 C32 109.9(3) . . ?
O6 C31 H31A 109.7 . . ?
C32 C31 H31A 109.7 . . ?
O6 C31 H31B 109.7 . . ?
C32 C31 H31B 109.7 . . ?
H31A C31 H31B 108.2 . . ?
O7 C32 C31 108.6(3) . . ?
O7 C32 H32B 110.0 . . ?
C31 C32 H32B 110.0 . . ?
O7 C32 H32A 110.0 . . ?
C31 C32 H32A 110.0 . . ?
H32B C32 H32A 108.4 . . ?
O7 C33 C34 109.9(3) . . ?
O7 C33 H33A 109.7 . . ?
C34 C33 H33A 109.7 . . ?
O7 C33 H33B 109.7 . . ?
C34 C33 H33B 109.7 . . ?
H33A C33 H33B 108.2 . . ?
O8 C34 C33 110.8(3) . . ?
O8 C34 H34B 109.5 . . ?
C33 C34 H34B 109.5 . . ?
O8 C34 H34A 109.5 . . ?
C33 C34 H34A 109.5 . . ?
H34B C34 H34A 108.1 . . ?
C36 C35 C40 120.1(3) . . ?
C36 C35 C2 126.4(3) . . ?
C40 C35 C2 113.3(3) . . ?
C35 C36 C37 120.3(3) . . ?
C35 C36 H36 119.9 . . ?
C37 C36 H36 119.9 . . ?
O12 C37 C36 124.9(3) . . ?
O12 C37 C38 116.0(3) . . ?
C36 C37 C38 119.1(3) . . ?
O13 C38 C39 124.7(3) . . ?
O13 C38 C37 115.3(3) . . ?
C39 C38 C37 120.0(3) . . ?
C38 C39 C40 120.8(3) . . ?
C38 C39 H39 119.6 . . ?
C40 C39 H39 119.6 . . ?
C39 C40 C35 119.6(3) . . ?
C39 C40 C9 125.8(3) . . ?
C35 C40 C9 114.4(3) . . ?
O12 C41 C42 108.6(3) . . ?
O12 C41 H41A 110.0 . . ?
C42 C41 H41A 110.0 . . ?
O12 C41 H41B 110.0 . . ?
C42 C41 H41B 110.0 . . ?
H41A C41 H41B 108.3 . . ?
O11 C42 C41 108.1(3) . . ?
O11 C42 H42B 110.1 . . ?
C41 C42 H42B 110.1 . . ?
O11 C42 H42A 110.1 . . ?
C41 C42 H42A 110.1 . . ?
H42B C42 H42A 108.4 . . ?
O11 C43 C44 109.4(4) . . ?
O11 C43 H43A 109.8 . . ?
C44 C43 H43A 109.8 . . ?
O11 C43 H43B 109.8 . . ?
C44 C43 H43B 109.8 . . ?
H43A C43 H43B 108.3 . . ?
O10 C44 C43 110.2(4) . . ?
O10 C44 H44B 109.6 . . ?
C43 C44 H44B 109.6 . . ?
O10 C44 H44A 109.6 . . ?
C43 C44 H44A 109.6 . . ?
H44B C44 H44A 108.1 . . ?
O10 C45 C46 110.5(4) . . ?
O10 C45 H45A 109.5 . . ?
C46 C45 H45A 109.5 . . ?
O10 C45 H45B 109.5 . . ?
C46 C45 H45B 109.5 . . ?
H45A C45 H45B 108.1 . . ?
O9 C46 C45 106.5(3) . . ?
O9 C46 H46A 110.4 . . ?
C45 C46 H46A 110.4 . . ?
O9 C46 H46B 110.4 . . ?
C45 C46 H46B 110.4 . . ?
H46A C46 H46B 108.6 . . ?
C48 C47 O9 126.2(3) . . ?
C48 C47 C56 120.0(3) . . ?
O9 C47 C56 113.8(3) . . ?
C47 C48 C49 121.5(3) . . ?
C47 C48 H48 119.3 . . ?
C49 C48 H48 119.3 . . ?
C50 C49 C48 120.9(3) . . ?
C50 C49 C54 120.3(3) . . ?
C48 C49 C54 118.8(3) . . ?
C25 C50 C49 119.4(3) . . ?
C25 C50 C51 121.2(3) . . ?
C49 C50 C51 119.4(3) . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
C50 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51C C51 H51B 109.5 . . ?
C26 C52 C54 120.8(3) . . ?
C26 C52 C53 119.6(3) . . ?
C54 C52 C53 119.6(3) . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
C52 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53C C53 H53B 109.5 . . ?
C52 C54 C55 123.1(3) . . ?
C52 C54 C49 119.4(3) . . ?
C55 C54 C49 117.5(3) . . ?
C56 C55 C54 123.1(3) . . ?
C56 C55 H55 118.5 . . ?
C54 C55 H55 118.5 . . ?
C55 C56 O16 126.0(3) . . ?
C55 C56 C47 119.1(3) . . ?
O16 C56 C47 114.9(3) . . ?
O16 C57 C58 107.9(3) . . ?
O16 C57 H57B 110.1 . . ?
C58 C57 H57B 110.1 . . ?
O16 C57 H57A 110.1 . . ?
C58 C57 H57A 110.1 . . ?
H57B C57 H57A 108.4 . . ?
O15 C58 C57 112.8(3) . . ?
O15 C58 H58A 109.0 . . ?
C57 C58 H58A 109.0 . . ?
O15 C58 H58B 109.0 . . ?
C57 C58 H58B 109.0 . . ?
H58A C58 H58B 107.8 . . ?
O15 C59 C60 112.2(3) . . ?
O15 C59 H59A 109.2 . . ?
C60 C59 H59A 109.2 . . ?
O15 C59 H59B 109.2 . . ?
C60 C59 H59B 109.2 . . ?
H59A C59 H59B 107.9 . . ?
O14 C60 C59 110.0(3) . . ?
O14 C60 H60A 109.7 . . ?
C59 C60 H60A 109.7 . . ?
O14 C60 H60B 109.7 . . ?
C59 C60 H60B 109.7 . . ?
H60A C60 H60B 108.2 . . ?
O14 C61 C62 108.5(3) . . ?
O14 C61 H61B 110.0 . . ?
C62 C61 H61B 110.0 . . ?
O14 C61 H61A 110.0 . . ?
C62 C61 H61A 110.0 . . ?
H61B C61 H61A 108.4 . . ?
O13 C62 C61 109.1(3) . . ?
O13 C62 H62B 109.9 . . ?
C61 C62 H62B 109.9 . . ?
O13 C62 H62A 109.9 . . ?
C61 C62 H62A 109.9 . . ?
H62B C62 H62A 108.3 . . ?
N1 C63 C64 121.0(4) . . ?
N1 C63 H63 119.5 . . ?
C64 C63 H63 119.5 . . ?
C65 C64 C63 117.8(4) . . ?
C65 C64 H64 121.1 . . ?
C63 C64 H64 121.1 . . ?
C66 C65 C64 121.2(4) . . ?
C66 C65 H65 119.4 . . ?
C64 C65 H65 119.4 . . ?
C65 C66 C67 119.8(4) . . ?
C65 C66 H66 120.1 . . ?
C67 C66 H66 120.1 . . ?
N1 C67 C66 120.4(4) . . ?
N1 C67 H67 119.8 . . ?
C66 C67 H67 119.8 . . ?
N1 C68 C69 106.7(3) . . ?
N1 C68 H68B 110.4 . . ?
C69 C68 H68B 110.4 . . ?
N1 C68 H68A 110.4 . . ?
C69 C68 H68A 110.4 . . ?
H68B C68 H68A 108.6 . . ?
N2 C69 C68 112.5(3) . . ?
N2 C69 H69B 109.1 . . ?
C68 C69 H69B 109.1 . . ?
N2 C69 H69A 109.1 . . ?
C68 C69 H69A 109.1 . . ?
H69B C69 H69A 107.8 . . ?
N2 C70 C71 120.5(4) . . ?
N2 C70 H70 119.8 . . ?
C71 C70 H70 119.8 . . ?
C70 C71 C72 118.2(4) . . ?
C70 C71 H71 120.9 . . ?
C72 C71 H71 120.9 . . ?
C73 C72 C71 121.1(4) . . ?
C73 C72 H72 119.4 . . ?
C71 C72 H72 119.4 . . ?
C72 C73 C74 119.8(4) . . ?
C72 C73 H73 120.1 . . ?
C74 C73 H73 120.1 . . ?
N2 C74 C73 118.8(4) . . ?
N2 C74 H74 120.6 . . ?
C73 C74 H74 120.6 . . ?
C76 C75 H75B 109.5 . . ?
C76 C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C76 C75 H75A 109.5 . . ?
H75B C75 H75A 109.5 . . ?
H75C C75 H75A 109.5 . . ?
C75 C76 C109 115.6(3) . . ?
C75 C76 C77 115.2(3) . . ?
C109 C76 C77 103.4(3) . . ?
C75 C76 C90 113.4(3) . . ?
C109 C76 C90 106.0(2) . . ?
C77 C76 C90 101.7(2) . . ?
C78 C77 C82 120.2(3) . . ?
C78 C77 C76 124.9(3) . . ?
C82 C77 C76 114.6(3) . . ?
C77 C78 C79 119.3(4) . . ?
C77 C78 H78 120.3 . . ?
C79 C78 H78 120.3 . . ?
C80 C79 C78 120.5(3) . . ?
C80 C79 H79 119.8 . . ?
C78 C79 H79 119.8 . . ?
C79 C80 C81 119.9(3) . . ?
C79 C80 H80 120.0 . . ?
C81 C80 H80 120.0 . . ?
C82 C81 C80 119.8(3) . . ?
C82 C81 H81 120.1 . . ?
C80 C81 H81 120.1 . . ?
C81 C82 C77 120.3(3) . . ?
C81 C82 C83 125.5(3) . . ?
C77 C82 C83 114.2(3) . . ?
C84 C83 C85 114.5(3) . . ?
C84 C83 C114 114.5(3) . . ?
C85 C83 C114 106.0(3) . . ?
C84 C83 C82 114.0(3) . . ?
C85 C83 C82 103.7(3) . . ?
C114 C83 C82 102.8(2) . . ?
C83 C84 H84A 109.5 . . ?
C83 C84 H84C 109.5 . . ?
H84A C84 H84C 109.5 . . ?
C83 C84 H84B 109.5 . . ?
H84A C84 H84B 109.5 . . ?
H84C C84 H84B 109.5 . . ?
C90 C85 C86 120.1(3) . . ?
C90 C85 C83 114.5(3) . . ?
C86 C85 C83 125.3(3) . . ?
C85 C86 C87 119.6(3) . . ?
C85 C86 H86 120.2 . . ?
C87 C86 H86 120.2 . . ?
O25 C87 C86 123.7(3) . . ?
O25 C87 C88 116.0(3) . . ?
C86 C87 C88 120.3(3) . . ?
O32 C88 C87 116.3(3) . . ?
O32 C88 C89 124.3(3) . . ?
C87 C88 C89 119.3(3) . . ?
C90 C89 C88 119.6(3) . . ?
C90 C89 H89 120.2 . . ?
C88 C89 H89 120.2 . . ?
C89 C90 C85 121.0(3) . . ?
C89 C90 C76 124.6(3) . . ?
C85 C90 C76 114.3(3) . . ?
O25 C91 C92 109.8(3) . . ?
O25 C91 H91B 109.7 . . ?
C92 C91 H91B 109.7 . . ?
O25 C91 H91A 109.7 . . ?
C92 C91 H91A 109.7 . . ?
H91B C91 H91A 108.2 . . ?
O26 C92 C91 109.0(3) . . ?
O26 C92 H92A 109.9 . . ?
C91 C92 H92A 109.9 . . ?
O26 C92 H92B 109.9 . . ?
C91 C92 H92B 109.9 . . ?
H92A C92 H92B 108.3 . . ?
O26 C93 C94 109.9(3) . . ?
O26 C93 H93B 109.7 . . ?
C94 C93 H93B 109.7 . . ?
O26 C93 H93A 109.7 . . ?
C94 C93 H93A 109.7 . . ?
H93B C93 H93A 108.2 . . ?
O27 C94 C93 110.6(3) . . ?
O27 C94 H94B 109.5 . . ?
C93 C94 H94B 109.5 . . ?
O27 C94 H94A 109.5 . . ?
C93 C94 H94A 109.5 . . ?
H94B C94 H94A 108.1 . . ?
O27 C95 C96 110.3(3) . . ?
O27 C95 H95B 109.6 . . ?
C96 C95 H95B 109.6 . . ?
O27 C95 H95A 109.6 . . ?
C96 C95 H95A 109.6 . . ?
H95B C95 H95A 108.1 . . ?
O28 C96 C95 107.4(4) . . ?
O28 C96 H96B 110.2 . . ?
C95 C96 H96B 110.2 . . ?
O28 C96 H96A 110.2 . . ?
C95 C96 H96A 110.2 . . ?
H96B C96 H96A 108.5 . . ?
C98 C97 O28 125.6(4) . . ?
C98 C97 C102 119.7(3) . . ?
O28 C97 C102 114.6(3) . . ?
C97 C98 C99 121.9(4) . . ?
C97 C98 H98 119.0 . . ?
C99 C98 H98 119.0 . . ?
C126 C99 C100 120.6(3) . . ?
C126 C99 C98 121.2(3) . . ?
C100 C99 C98 118.2(3) . . ?
C124 C100 C99 120.2(3) . . ?
C124 C100 C101 121.1(3) . . ?
C99 C100 C101 118.7(3) . . ?
C102 C101 C100 121.2(3) . . ?
C102 C101 H10 119.4 . . ?
C100 C101 H10 119.4 . . ?
C101 C102 O29 124.6(3) . . ?
C101 C102 C97 120.0(3) . . ?
O29 C102 C97 115.2(3) . . ?
O29 C103 C104 107.8(3) . . ?
O29 C103 H10A 110.1 . . ?
C104 C103 H10A 110.1 . . ?
O29 C103 H10B 110.1 . . ?
C104 C103 H10B 110.1 . . ?
H10A C103 H10B 108.5 . . ?
O30 C104 C103 112.5(3) . . ?
O30 C104 H10D 109.1 . . ?
C103 C104 H10D 109.1 . . ?
O30 C104 H10C 109.1 . . ?
C103 C104 H10C 109.1 . . ?
H10D C104 H10C 107.8 . . ?
O30 C105 C106 109.5(3) . . ?
O30 C105 H10E 109.8 . . ?
C106 C105 H10E 109.8 . . ?
O30 C105 H10F 109.8 . . ?
C106 C105 H10F 109.8 . . ?
H10E C105 H10F 108.2 . . ?
O31 C106 C105 110.2(3) . . ?
O31 C106 H10H 109.6 . . ?
C105 C106 H10H 109.6 . . ?
O31 C106 H10G 109.6 . . ?
C105 C106 H10G 109.6 . . ?
H10H C106 H10G 108.1 . . ?
O31 C107 C108 109.9(3) . . ?
O31 C107 H10I 109.7 . . ?
C108 C107 H10I 109.7 . . ?
O31 C107 H10J 109.7 . . ?
C108 C107 H10J 109.7 . . ?
H10I C107 H10J 108.2 . . ?
O32 C108 C107 110.2(3) . . ?
O32 C108 H10K 109.6 . . ?
C107 C108 H10K 109.6 . . ?
O32 C108 H10L 109.6 . . ?
C107 C108 H10L 109.6 . . ?
H10K C108 H10L 108.1 . . ?
C114 C109 C110 119.8(3) . . ?
C114 C109 C76 115.6(3) . . ?
C110 C109 C76 124.3(3) . . ?
C109 C110 C111 120.1(3) . . ?
C109 C110 H11 119.9 . . ?
C111 C110 H11 119.9 . . ?
O17 C111 C112 117.4(3) . . ?
O17 C111 C110 123.9(3) . . ?
C112 C111 C110 118.8(3) . . ?
C113 C112 C111 121.0(3) . . ?
C113 C112 O24 124.6(3) . . ?
C111 C112 O24 114.4(3) . . ?
C112 C113 C114 120.2(3) . . ?
C112 C113 H11A 119.9 . . ?
C114 C113 H11A 119.9 . . ?
C113 C114 C109 120.0(3) . . ?
C113 C114 C83 125.9(3) . . ?
C109 C114 C83 113.8(3) . . ?
O17 C115 C116 107.6(3) . . ?
O17 C115 H11B 110.2 . . ?
C116 C115 H11B 110.2 . . ?
O17 C115 H11C 110.2 . . ?
C116 C115 H11C 110.2 . . ?
H11B C115 H11C 108.5 . . ?
O18 C116 C115 109.2(3) . . ?
O18 C116 H11E 109.8 . . ?
C115 C116 H11E 109.8 . . ?
O18 C116 H11D 109.8 . . ?
C115 C116 H11D 109.8 . . ?
H11E C116 H11D 108.3 . . ?
O18 C117 C118 110.2(3) . . ?
O18 C117 H11F 109.6 . . ?
C118 C117 H11F 109.6 . . ?
O18 C117 H11G 109.6 . . ?
C118 C117 H11G 109.6 . . ?
H11F C117 H11G 108.1 . . ?
O19 C118 C117 109.8(3) . . ?
O19 C118 H11H 109.7 . . ?
C117 C118 H11H 109.7 . . ?
O19 C118 H11I 109.7 . . ?
C117 C118 H11I 109.7 . . ?
H11H C118 H11I 108.2 . . ?
O19 C119 C120 113.0(3) . . ?
O19 C119 H11J 109.0 . . ?
C120 C119 H11J 109.0 . . ?
O19 C119 H11K 109.0 . . ?
C120 C119 H11K 109.0 . . ?
H11J C119 H11K 107.8 . . ?
O20 C120 C119 107.4(3) . . ?
O20 C120 H12B 110.2 . . ?
C119 C120 H12B 110.2 . . ?
O20 C120 H12A 110.2 . . ?
C119 C120 H12A 110.2 . . ?
H12B C120 H12A 108.5 . . ?
C122 C121 O20 125.1(3) . . ?
C122 C121 C130 120.3(3) . . ?
O20 C121 C130 114.5(3) . . ?
C121 C122 C123 121.5(3) . . ?
C121 C122 H12 119.2 . . ?
C123 C122 H12 119.2 . . ?
C124 C123 C128 120.6(3) . . ?
C124 C123 C122 121.4(3) . . ?
C128 C123 C122 118.1(3) . . ?
C123 C124 C100 118.8(3) . . ?
C123 C124 C125 120.5(3) . . ?
C100 C124 C125 120.6(3) . . ?
C124 C125 H12D 109.5 . . ?
C124 C125 H12E 109.5 . . ?
H12D C125 H12E 109.5 . . ?
C124 C125 H12C 109.5 . . ?
H12D C125 H12C 109.5 . . ?
H12E C125 H12C 109.5 . . ?
C128 C126 C99 118.8(3) . . ?
C128 C126 C127 120.1(3) . . ?
C99 C126 C127 121.1(3) . . ?
C126 C127 H12F 109.5 . . ?
C126 C127 H12H 109.5 . . ?
H12F C127 H12H 109.5 . . ?
C126 C127 H12G 109.5 . . ?
H12F C127 H12G 109.5 . . ?
H12H C127 H12G 109.5 . . ?
C126 C128 C123 120.1(3) . . ?
C126 C128 C129 121.8(3) . . ?
C123 C128 C129 118.1(3) . . ?
C130 C129 C128 121.6(3) . . ?
C130 C129 H12I 119.2 . . ?
C128 C129 H12I 119.2 . . ?
C129 C130 O22 125.9(3) . . ?
C129 C130 C121 120.2(3) . . ?
O22 C130 C121 113.9(3) . . ?
O22 C131 C132 106.9(3) . . ?
O22 C131 H13A 110.4 . . ?
C132 C131 H13A 110.4 . . ?
O22 C131 H13B 110.4 . . ?
C132 C131 H13B 110.4 . . ?
H13A C131 H13B 108.6 . . ?
O21 C132 C131 111.7(3) . . ?
O21 C132 H13C 109.3 . . ?
C131 C132 H13C 109.3 . . ?
O21 C132 H13D 109.3 . . ?
C131 C132 H13D 109.3 . . ?
H13C C132 H13D 107.9 . . ?
O21 C133 C134 108.5(3) . . ?
O21 C133 H13E 110.0 . . ?
C134 C133 H13E 110.0 . . ?
O21 C133 H13F 110.0 . . ?
C134 C133 H13F 110.0 . . ?
H13E C133 H13F 108.4 . . ?
O23 C134 C133 110.1(3) . . ?
O23 C134 H13G 109.6 . . ?
C133 C134 H13G 109.6 . . ?
O23 C134 H13H 109.6 . . ?
C133 C134 H13H 109.6 . . ?
H13G C134 H13H 108.2 . . ?
O23 C135 C136 109.6(3) . . ?
O23 C135 H13J 109.8 . . ?
C136 C135 H13J 109.8 . . ?
O23 C135 H13I 109.8 . . ?
C136 C135 H13I 109.8 . . ?
H13J C135 H13I 108.2 . . ?
O24 C136 C135 109.3(3) . . ?
O24 C136 H13K 109.8 . . ?
C135 C136 H13K 109.8 . . ?
O24 C136 H13L 109.8 . . ?
C135 C136 H13L 109.8 . . ?
H13K C136 H13L 108.3 . . ?
N3 C137 C138 120.2(4) . . ?
N3 C137 H13 119.9 . . ?
C138 C137 H13 119.9 . . ?
C137 C138 C139 118.9(4) . . ?
C137 C138 H13M 120.5 . . ?
C139 C138 H13M 120.5 . . ?
C140 C139 C138 119.9(4) . . ?
C140 C139 H13N 120.0 . . ?
C138 C139 H13N 120.0 . . ?
C139 C140 C141 118.6(4) . . ?
C139 C140 H14 120.7 . . ?
C141 C140 H14 120.7 . . ?
N3 C141 C140 120.8(4) . . ?
N3 C141 H14D 119.6 . . ?
C140 C141 H14D 119.6 . . ?
N3 C142 C143 106.2(3) . . ?
N3 C142 H14F 110.5 . . ?
C143 C142 H14F 110.5 . . ?
N3 C142 H14E 110.5 . . ?
C143 C142 H14E 110.5 . . ?
H14F C142 H14E 108.7 . . ?
N4 C143 C142 111.3(3) . . ?
N4 C143 H14H 109.4 . . ?
C142 C143 H14H 109.4 . . ?
N4 C143 H14G 109.4 . . ?
C142 C143 H14G 109.4 . . ?
H14H C143 H14G 108.0 . . ?
N4 C144 C145 120.7(3) . . ?
N4 C144 H14I 119.7 . . ?
C145 C144 H14I 119.7 . . ?
C144 C145 C146 118.5(3) . . ?
C144 C145 H14J 120.8 . . ?
C146 C145 H14J 120.8 . . ?
C147 C146 C145 120.1(3) . . ?
C147 C146 H14K 119.9 . . ?
C145 C146 H14K 119.9 . . ?
C146 C147 C148 119.3(4) . . ?
C146 C147 H14L 120.4 . . ?
C148 C147 H14L 120.4 . . ?
N4 C148 C147 120.1(3) . . ?
N4 C148 H14M 119.9 . . ?
C147 C148 H14M 119.9 . . ?
C150 C149 H14B 109.5 . . ?
C150 C149 H14C 109.5 . . ?
H14B C149 H14C 109.5 . . ?
C150 C149 H14A 109.5 . . ?
H14B C149 H14A 109.5 . . ?
H14C C149 H14A 109.5 . . ?
N7 C150 C149 178.8(7) . . ?
C152 C151 H15A 109.5 . . ?
C152 C151 H15C 109.5 . . ?
H15A C151 H15C 109.5 . . ?
C152 C151 H15B 109.5 . . ?
H15A C151 H15B 109.5 . . ?
H15C C151 H15B 109.5 . . ?
N6 C152 C151 178.3(7) . . ?
C154 C153 H15E 109.5 . . ?
C154 C153 H15D 109.5 . . ?
H15E C153 H15D 109.5 . . ?
C154 C153 H15F 109.5 . . ?
H15E C153 H15F 109.5 . . ?
H15D C153 H15F 109.5 . . ?
N9 C154 C153 176.5(6) . . ?
C156 C155 H15H 109.5 . . ?
C156 C155 H15G 109.5 . . ?
H15H C155 H15G 109.5 . . ?
C156 C155 H15I 109.5 . . ?
H15H C155 H15I 109.5 . . ?
H15G C155 H15I 109.5 . . ?
N8 C156 C155 178.2(7) . . ?
C158 C157 H15J 109.5 . . ?
C158 C157 H15K 109.5 . . ?
H15J C157 H15K 109.5 . . ?
C158 C157 H15L 109.5 . . ?
H15J C157 H15L 109.5 . . ?
H15K C157 H15L 109.5 . . ?
N5 C158 C157 176.0(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
C1 C2 C3 C4 -2.4(5) . . . . ?
C11 C2 C3 C4 -128.0(3) . . . . ?
C35 C2 C3 C4 121.1(3) . . . . ?
C1 C2 C3 C8 178.9(3) . . . . ?
C11 C2 C3 C8 53.3(3) . . . . ?
C35 C2 C3 C8 -57.6(3) . . . . ?
C8 C3 C4 C5 -0.1(5) . . . . ?
C2 C3 C4 C5 -178.7(3) . . . . ?
C3 C4 C5 C6 -1.1(5) . . . . ?
C4 C5 C6 C7 1.1(6) . . . . ?
C5 C6 C7 C8 0.2(6) . . . . ?
C6 C7 C8 C3 -1.4(5) . . . . ?
C6 C7 C8 C9 175.7(3) . . . . ?
C4 C3 C8 C7 1.4(5) . . . . ?
C2 C3 C8 C7 -179.8(3) . . . . ?
C4 C3 C8 C9 -176.1(3) . . . . ?
C2 C3 C8 C9 2.7(4) . . . . ?
C7 C8 C9 C16 126.4(4) . . . . ?
C3 C8 C9 C16 -56.3(4) . . . . ?
C7 C8 C9 C10 0.8(5) . . . . ?
C3 C8 C9 C10 178.0(3) . . . . ?
C7 C8 C9 C40 -122.4(4) . . . . ?
C3 C8 C9 C40 54.9(3) . . . . ?
C1 C2 C11 C16 177.9(3) . . . . ?
C3 C2 C11 C16 -57.1(3) . . . . ?
C35 C2 C11 C16 52.1(4) . . . . ?
C1 C2 C11 C12 -3.4(5) . . . . ?
C3 C2 C11 C12 121.5(3) . . . . ?
C35 C2 C11 C12 -129.2(3) . . . . ?
C16 C11 C12 C13 1.3(5) . . . . ?
C2 C11 C12 C13 -177.3(3) . . . . ?
C17 O1 C13 C12 -7.3(4) . . . . ?
C17 O1 C13 C14 171.9(3) . . . . ?
C11 C12 C13 O1 177.8(3) . . . . ?
C11 C12 C13 C14 -1.4(5) . . . . ?
C34 O8 C14 C15 1.7(4) . . . . ?
C34 O8 C14 C13 -176.4(3) . . . . ?
O1 C13 C14 O8 -0.9(4) . . . . ?
C12 C13 C14 O8 178.4(3) . . . . ?
O1 C13 C14 C15 -179.1(3) . . . . ?
C12 C13 C14 C15 0.1(5) . . . . ?
O8 C14 C15 C16 -176.8(3) . . . . ?
C13 C14 C15 C16 1.3(5) . . . . ?
C14 C15 C16 C11 -1.4(5) . . . . ?
C14 C15 C16 C9 174.2(3) . . . . ?
C12 C11 C16 C15 0.1(5) . . . . ?
C2 C11 C16 C15 178.9(3) . . . . ?
C12 C11 C16 C9 -175.9(3) . . . . ?
C2 C11 C16 C9 2.9(4) . . . . ?
C10 C9 C16 C15 1.9(5) . . . . ?
C40 C9 C16 C15 129.5(3) . . . . ?
C8 C9 C16 C15 -122.4(3) . . . . ?
C10 C9 C16 C11 177.7(3) . . . . ?
C40 C9 C16 C11 -54.8(3) . . . . ?
C8 C9 C16 C11 53.4(4) . . . . ?
C13 O1 C17 C18 -176.0(3) . . . . ?
C19 O2 C18 C17 173.3(3) . . . . ?
O1 C17 C18 O2 -76.4(4) . . . . ?
C18 O2 C19 C20 172.0(3) . . . . ?
C21 O3 C20 C19 -179.5(3) . . . . ?
O2 C19 C20 O3 70.2(4) . . . . ?
C20 O3 C21 C22 119.4(4) . . . . ?
C23 O4 C22 C21 -169.3(3) . . . . ?
O3 C21 C22 O4 76.4(4) . . . . ?
C22 O4 C23 C24 3.2(5) . . . . ?
C22 O4 C23 C28 -177.8(3) . . . . ?
O4 C23 C24 C25 174.2(3) . . . . ?
C28 C23 C24 C25 -4.6(5) . . . . ?
C23 C24 C25 C50 -176.8(3) . . . . ?
C23 C24 C25 C26 1.2(5) . . . . ?
C50 C25 C26 C52 1.7(5) . . . . ?
C24 C25 C26 C52 -176.4(3) . . . . ?
C50 C25 C26 C27 -178.1(3) . . . . ?
C24 C25 C26 C27 3.9(4) . . . . ?
C52 C26 C27 C28 174.4(3) . . . . ?
C25 C26 C27 C28 -5.9(5) . . . . ?
C26 C27 C28 O5 -176.5(3) . . . . ?
C26 C27 C28 C23 2.6(5) . . . . ?
C29 O5 C28 C27 -0.4(5) . . . . ?
C29 O5 C28 C23 -179.6(3) . . . . ?
C24 C23 C28 C27 2.7(5) . . . . ?
O4 C23 C28 C27 -176.2(3) . . . . ?
C24 C23 C28 O5 -178.0(3) . . . . ?
O4 C23 C28 O5 3.0(4) . . . . ?
C28 O5 C29 C30 170.7(3) . . . . ?
C31 O6 C30 C29 -81.7(4) . . . . ?
O5 C29 C30 O6 -73.1(4) . . . . ?
C30 O6 C31 C32 -178.2(3) . . . . ?
C33 O7 C32 C31 -153.7(3) . . . . ?
O6 C31 C32 O7 -81.1(4) . . . . ?
C32 O7 C33 C34 157.2(3) . . . . ?
C14 O8 C34 C33 175.1(3) . . . . ?
O7 C33 C34 O8 74.7(4) . . . . ?
C1 C2 C35 C36 2.9(4) . . . . ?
C11 C2 C35 C36 129.3(3) . . . . ?
C3 C2 C35 C36 -120.6(3) . . . . ?
C1 C2 C35 C40 177.3(3) . . . . ?
C11 C2 C35 C40 -56.3(3) . . . . ?
C3 C2 C35 C40 53.7(3) . . . . ?
C40 C35 C36 C37 -2.9(5) . . . . ?
C2 C35 C36 C37 171.2(3) . . . . ?
C41 O12 C37 C36 1.5(5) . . . . ?
C41 O12 C37 C38 -176.0(3) . . . . ?
C35 C36 C37 O12 -177.4(3) . . . . ?
C35 C36 C37 C38 -0.1(5) . . . . ?
C62 O13 C38 C39 -13.4(5) . . . . ?
C62 O13 C38 C37 169.6(3) . . . . ?
O12 C37 C38 O13 -2.1(4) . . . . ?
C36 C37 C38 O13 -179.7(3) . . . . ?
O12 C37 C38 C39 -179.2(3) . . . . ?
C36 C37 C38 C39 3.2(5) . . . . ?
O13 C38 C39 C40 179.8(3) . . . . ?
C37 C38 C39 C40 -3.4(5) . . . . ?
C38 C39 C40 C35 0.4(5) . . . . ?
C38 C39 C40 C9 -176.0(3) . . . . ?
C36 C35 C40 C39 2.8(5) . . . . ?
C2 C35 C40 C39 -172.0(3) . . . . ?
C36 C35 C40 C9 179.5(3) . . . . ?
C2 C35 C40 C9 4.7(4) . . . . ?
C16 C9 C40 C39 -133.3(3) . . . . ?
C10 C9 C40 C39 -5.2(5) . . . . ?
C8 C9 C40 C39 117.2(3) . . . . ?
C16 C9 C40 C35 50.2(3) . . . . ?
C10 C9 C40 C35 178.3(3) . . . . ?
C8 C9 C40 C35 -59.4(3) . . . . ?
C37 O12 C41 C42 177.3(3) . . . . ?
C43 O11 C42 C41 173.2(3) . . . . ?
O12 C41 C42 O11 78.1(4) . . . . ?
C42 O11 C43 C44 -152.9(4) . . . . ?
C45 O10 C44 C43 174.1(4) . . . . ?
O11 C43 C44 O10 -64.9(5) . . . . ?
C44 O10 C45 C46 -117.8(4) . . . . ?
C47 O9 C46 C45 176.2(3) . . . . ?
O10 C45 C46 O9 -69.2(4) . . . . ?
C46 O9 C47 C48 5.4(5) . . . . ?
C46 O9 C47 C56 -175.7(3) . . . . ?
O9 C47 C48 C49 -178.0(3) . . . . ?
C56 C47 C48 C49 3.3(5) . . . . ?
C47 C48 C49 C50 175.2(3) . . . . ?
C47 C48 C49 C54 -3.3(5) . . . . ?
C24 C25 C50 C49 174.8(3) . . . . ?
C26 C25 C50 C49 -3.2(5) . . . . ?
C24 C25 C50 C51 -3.4(5) . . . . ?
C26 C25 C50 C51 178.6(3) . . . . ?
C48 C49 C50 C25 -177.0(3) . . . . ?
C54 C49 C50 C25 1.5(5) . . . . ?
C48 C49 C50 C51 1.3(5) . . . . ?
C54 C49 C50 C51 179.8(3) . . . . ?
C27 C26 C52 C54 -178.7(3) . . . . ?
C25 C26 C52 C54 1.6(5) . . . . ?
C27 C26 C52 C53 -0.6(5) . . . . ?
C25 C26 C52 C53 179.7(3) . . . . ?
C26 C52 C54 C55 175.3(3) . . . . ?
C53 C52 C54 C55 -2.8(5) . . . . ?
C26 C52 C54 C49 -3.3(5) . . . . ?
C53 C52 C54 C49 178.6(3) . . . . ?
C50 C49 C54 C52 1.8(5) . . . . ?
C48 C49 C54 C52 -179.8(3) . . . . ?
C50 C49 C54 C55 -176.9(3) . . . . ?
C48 C49 C54 C55 1.6(4) . . . . ?
C52 C54 C55 C56 -178.6(3) . . . . ?
C49 C54 C55 C56 0.0(5) . . . . ?
C54 C55 C56 O16 177.6(3) . . . . ?
C54 C55 C56 C47 0.0(5) . . . . ?
C57 O16 C56 C55 5.3(5) . . . . ?
C57 O16 C56 C47 -177.0(3) . . . . ?
C48 C47 C56 C55 -1.6(5) . . . . ?
O9 C47 C56 C55 179.5(3) . . . . ?
C48 C47 C56 O16 -179.5(3) . . . . ?
O9 C47 C56 O16 1.6(4) . . . . ?
C56 O16 C57 C58 -175.2(3) . . . . ?
C59 O15 C58 C57 106.5(4) . . . . ?
O16 C57 C58 O15 73.8(4) . . . . ?
C58 O15 C59 C60 -179.7(3) . . . . ?
C61 O14 C60 C59 174.3(3) . . . . ?
O15 C59 C60 O14 69.5(4) . . . . ?
C60 O14 C61 C62 -174.4(3) . . . . ?
C38 O13 C62 C61 177.3(3) . . . . ?
O14 C61 C62 O13 -74.8(4) . . . . ?
C67 N1 C63 C64 -0.9(6) . . . . ?
C68 N1 C63 C64 -178.1(3) . . . . ?
N1 C63 C64 C65 0.3(6) . . . . ?
C63 C64 C65 C66 0.6(6) . . . . ?
C64 C65 C66 C67 -1.0(7) . . . . ?
C63 N1 C67 C66 0.5(6) . . . . ?
C68 N1 C67 C66 177.8(4) . . . . ?
C65 C66 C67 N1 0.4(7) . . . . ?
C63 N1 C68 C69 92.3(4) . . . . ?
C67 N1 C68 C69 -84.9(4) . . . . ?
C74 N2 C69 C68 -101.3(4) . . . . ?
C70 N2 C69 C68 80.6(4) . . . . ?
N1 C68 C69 N2 -176.1(3) . . . . ?
C74 N2 C70 C71 0.2(5) . . . . ?
C69 N2 C70 C71 178.3(3) . . . . ?
N2 C70 C71 C72 -1.9(6) . . . . ?
C70 C71 C72 C73 1.9(6) . . . . ?
C71 C72 C73 C74 -0.2(6) . . . . ?
C70 N2 C74 C73 1.5(5) . . . . ?
C69 N2 C74 C73 -176.5(3) . . . . ?
C72 C73 C74 N2 -1.5(5) . . . . ?
C75 C76 C77 C78 4.8(4) . . . . ?
C109 C76 C77 C78 -122.3(3) . . . . ?
C90 C76 C77 C78 127.9(3) . . . . ?
C75 C76 C77 C82 178.7(3) . . . . ?
C109 C76 C77 C82 51.6(3) . . . . ?
C90 C76 C77 C82 -58.2(3) . . . . ?
C82 C77 C78 C79 -0.3(5) . . . . ?
C76 C77 C78 C79 173.3(3) . . . . ?
C77 C78 C79 C80 0.1(5) . . . . ?
C78 C79 C80 C81 0.0(5) . . . . ?
C79 C80 C81 C82 0.0(5) . . . . ?
C80 C81 C82 C77 -0.2(5) . . . . ?
C80 C81 C82 C83 -179.0(3) . . . . ?
C78 C77 C82 C81 0.3(5) . . . . ?
C76 C77 C82 C81 -173.9(3) . . . . ?
C78 C77 C82 C83 179.3(3) . . . . ?
C76 C77 C82 C83 5.1(4) . . . . ?
C81 C82 C83 C84 -3.5(4) . . . . ?
C77 C82 C83 C84 177.6(3) . . . . ?
C81 C82 C83 C85 -128.6(3) . . . . ?
C77 C82 C83 C85 52.5(3) . . . . ?
C81 C82 C83 C114 121.1(3) . . . . ?
C77 C82 C83 C114 -57.8(3) . . . . ?
C84 C83 C85 C90 178.9(3) . . . . ?
C114 C83 C85 C90 51.6(3) . . . . ?
C82 C83 C85 C90 -56.3(3) . . . . ?
C84 C83 C85 C86 -4.0(4) . . . . ?
C114 C83 C85 C86 -131.2(3) . . . . ?
C82 C83 C85 C86 120.9(3) . . . . ?
C90 C85 C86 C87 0.8(5) . . . . ?
C83 C85 C86 C87 -176.2(3) . . . . ?
C91 O25 C87 C86 -6.7(4) . . . . ?
C91 O25 C87 C88 172.3(3) . . . . ?
C85 C86 C87 O25 177.1(3) . . . . ?
C85 C86 C87 C88 -1.8(5) . . . . ?
C108 O32 C88 C87 176.8(3) . . . . ?
C108 O32 C88 C89 -4.9(4) . . . . ?
O25 C87 C88 O32 -0.3(4) . . . . ?
C86 C87 C88 O32 178.7(3) . . . . ?
O25 C87 C88 C89 -178.7(3) . . . . ?
C86 C87 C88 C89 0.3(5) . . . . ?
O32 C88 C89 C90 -176.0(3) . . . . ?
C87 C88 C89 C90 2.2(5) . . . . ?
C88 C89 C90 C85 -3.2(5) . . . . ?
C88 C89 C90 C76 173.4(3) . . . . ?
C86 C85 C90 C89 1.7(5) . . . . ?
C83 C85 C90 C89 179.0(3) . . . . ?
C86 C85 C90 C76 -175.3(3) . . . . ?
C83 C85 C90 C76 2.0(4) . . . . ?
C75 C76 C90 C89 1.8(4) . . . . ?
C109 C76 C90 C89 129.8(3) . . . . ?
C77 C76 C90 C89 -122.5(3) . . . . ?
C75 C76 C90 C85 178.6(3) . . . . ?
C109 C76 C90 C85 -53.4(3) . . . . ?
C77 C76 C90 C85 54.4(3) . . . . ?
C87 O25 C91 C92 -177.1(3) . . . . ?
C93 O26 C92 C91 169.5(3) . . . . ?
O25 C91 C92 O26 -77.3(4) . . . . ?
C92 O26 C93 C94 169.4(3) . . . . ?
C95 O27 C94 C93 -170.3(3) . . . . ?
O26 C93 C94 O27 71.2(4) . . . . ?
C94 O27 C95 C96 120.5(4) . . . . ?
C97 O28 C96 C95 -177.0(3) . . . . ?
O27 C95 C96 O28 73.0(4) . . . . ?
C96 O28 C97 C98 0.9(5) . . . . ?
C96 O28 C97 C102 -179.5(3) . . . . ?
O28 C97 C98 C99 174.4(3) . . . . ?
C102 C97 C98 C99 -5.2(5) . . . . ?
C97 C98 C99 C126 -174.9(3) . . . . ?
C97 C98 C99 C100 2.9(5) . . . . ?
C126 C99 C100 C124 2.0(5) . . . . ?
C98 C99 C100 C124 -175.8(3) . . . . ?
C126 C99 C100 C101 178.9(3) . . . . ?
C98 C99 C100 C101 1.1(4) . . . . ?
C124 C100 C101 C102 174.1(3) . . . . ?
C99 C100 C101 C102 -2.7(5) . . . . ?
C100 C101 C102 O29 -175.6(3) . . . . ?
C100 C101 C102 C97 0.5(5) . . . . ?
C103 O29 C102 C101 -3.5(5) . . . . ?
C103 O29 C102 C97 -179.7(3) . . . . ?
C98 C97 C102 C101 3.5(5) . . . . ?
O28 C97 C102 C101 -176.2(3) . . . . ?
C98 C97 C102 O29 179.9(3) . . . . ?
O28 C97 C102 O29 0.2(4) . . . . ?
C102 O29 C103 C104 175.1(3) . . . . ?
C105 O30 C104 C103 -87.7(5) . . . . ?
O29 C103 C104 O30 -71.9(4) . . . . ?
C104 O30 C105 C106 179.9(3) . . . . ?
C107 O31 C106 C105 -139.8(3) . . . . ?
O30 C105 C106 O31 -76.3(4) . . . . ?
C106 O31 C107 C108 155.3(3) . . . . ?
C88 O32 C108 C107 172.3(3) . . . . ?
O31 C107 C108 O32 73.9(4) . . . . ?
C75 C76 C109 C114 176.6(3) . . . . ?
C77 C76 C109 C114 -56.6(3) . . . . ?
C90 C76 C109 C114 49.9(3) . . . . ?
C75 C76 C109 C110 -9.6(4) . . . . ?
C77 C76 C109 C110 117.2(3) . . . . ?
C90 C76 C109 C110 -136.3(3) . . . . ?
C114 C109 C110 C111 -1.1(4) . . . . ?
C76 C109 C110 C111 -174.6(3) . . . . ?
C115 O17 C111 C112 168.9(3) . . . . ?
C115 O17 C111 C110 -11.4(4) . . . . ?
C109 C110 C111 O17 178.7(3) . . . . ?
C109 C110 C111 C112 -1.5(4) . . . . ?
O17 C111 C112 C113 -178.4(3) . . . . ?
C110 C111 C112 C113 1.8(4) . . . . ?
O17 C111 C112 O24 0.8(4) . . . . ?
C110 C111 C112 O24 -179.0(3) . . . . ?
C136 O24 C112 C113 1.0(4) . . . . ?
C136 O24 C112 C111 -178.2(3) . . . . ?
C111 C112 C113 C114 0.5(4) . . . . ?
O24 C112 C113 C114 -178.6(3) . . . . ?
C112 C113 C114 C109 -3.2(4) . . . . ?
C112 C113 C114 C83 170.0(3) . . . . ?
C110 C109 C114 C113 3.4(4) . . . . ?
C76 C109 C114 C113 177.5(3) . . . . ?
C110 C109 C114 C83 -170.5(3) . . . . ?
C76 C109 C114 C83 3.6(4) . . . . ?
C84 C83 C114 C113 3.9(4) . . . . ?
C85 C83 C114 C113 131.1(3) . . . . ?
C82 C83 C114 C113 -120.4(3) . . . . ?
C84 C83 C114 C109 177.4(3) . . . . ?
C85 C83 C114 C109 -55.4(3) . . . . ?
C82 C83 C114 C109 53.2(3) . . . . ?
C111 O17 C115 C116 174.0(3) . . . . ?
C117 O18 C116 C115 -166.4(3) . . . . ?
O17 C115 C116 O18 -78.7(4) . . . . ?
C116 O18 C117 C118 175.8(3) . . . . ?
C119 O19 C118 C117 -174.6(3) . . . . ?
O18 C117 C118 O19 71.4(4) . . . . ?
C118 O19 C119 C120 98.1(4) . . . . ?
C121 O20 C120 C119 178.2(3) . . . . ?
O19 C119 C120 O20 73.5(4) . . . . ?
C120 O20 C121 C122 1.1(5) . . . . ?
C120 O20 C121 C130 -177.5(3) . . . . ?
O20 C121 C122 C123 178.5(3) . . . . ?
C130 C121 C122 C123 -2.9(5) . . . . ?
C121 C122 C123 C124 -179.7(3) . . . . ?
C121 C122 C123 C128 1.0(5) . . . . ?
C128 C123 C124 C100 -8.7(5) . . . . ?
C122 C123 C124 C100 172.0(3) . . . . ?
C128 C123 C124 C125 171.8(3) . . . . ?
C122 C123 C124 C125 -7.6(5) . . . . ?
C99 C100 C124 C123 6.8(5) . . . . ?
C101 C100 C124 C123 -170.1(3) . . . . ?
C99 C100 C124 C125 -173.7(3) . . . . ?
C101 C100 C124 C125 9.5(5) . . . . ?
C100 C99 C126 C128 -8.8(5) . . . . ?
C98 C99 C126 C128 168.9(3) . . . . ?
C100 C99 C126 C127 172.0(3) . . . . ?
C98 C99 C126 C127 -10.3(5) . . . . ?
C99 C126 C128 C123 6.8(5) . . . . ?
C127 C126 C128 C123 -174.0(3) . . . . ?
C99 C126 C128 C129 -173.3(3) . . . . ?
C127 C126 C128 C129 5.9(5) . . . . ?
C124 C123 C128 C126 1.9(5) . . . . ?
C122 C123 C128 C126 -178.7(3) . . . . ?
C124 C123 C128 C129 -178.0(3) . . . . ?
C122 C123 C128 C129 1.4(4) . . . . ?
C126 C128 C129 C130 178.2(3) . . . . ?
C123 C128 C129 C130 -1.9(5) . . . . ?
C128 C129 C130 O22 179.8(3) . . . . ?
C128 C129 C130 C121 0.1(5) . . . . ?
C131 O22 C130 C129 -7.9(5) . . . . ?
C131 O22 C130 C121 171.9(3) . . . . ?
C122 C121 C130 C129 2.4(5) . . . . ?
O20 C121 C130 C129 -178.9(3) . . . . ?
C122 C121 C130 O22 -177.4(3) . . . . ?
O20 C121 C130 O22 1.3(4) . . . . ?
C130 O22 C131 C132 -173.7(3) . . . . ?
C133 O21 C132 C131 -93.7(4) . . . . ?
O22 C131 C132 O21 -69.9(4) . . . . ?
C132 O21 C133 C134 168.9(3) . . . . ?
C135 O23 C134 C133 -152.4(3) . . . . ?
O21 C133 C134 O23 -70.4(4) . . . . ?
C134 O23 C135 C136 167.4(3) . . . . ?
C112 O24 C136 C135 177.3(2) . . . . ?
O23 C135 C136 O24 74.1(3) . . . . ?
C141 N3 C137 C138 -0.2(5) . . . . ?
C142 N3 C137 C138 177.0(3) . . . . ?
N3 C137 C138 C139 0.4(5) . . . . ?
C137 C138 C139 C140 -0.9(5) . . . . ?
C138 C139 C140 C141 1.1(5) . . . . ?
C137 N3 C141 C140 0.5(5) . . . . ?
C142 N3 C141 C140 -176.7(3) . . . . ?
C139 C140 C141 N3 -0.9(5) . . . . ?
C141 N3 C142 C143 90.1(4) . . . . ?
C137 N3 C142 C143 -87.1(4) . . . . ?
C144 N4 C143 C142 78.5(4) . . . . ?
C148 N4 C143 C142 -102.1(4) . . . . ?
N3 C142 C143 N4 179.8(3) . . . . ?
C148 N4 C144 C145 -0.2(5) . . . . ?
C143 N4 C144 C145 179.1(3) . . . . ?
N4 C144 C145 C146 -0.5(5) . . . . ?
C144 C145 C146 C147 0.5(5) . . . . ?
C145 C146 C147 C148 0.0(5) . . . . ?
C144 N4 C148 C147 0.8(5) . . . . ?
C143 N4 C148 C147 -178.5(3) . . . . ?
C146 C147 C148 N4 -0.7(5) . . . . ?

_diffrn_measured_fraction_theta_max 0.987
_diffrn_reflns_theta_full        27.49
_diffrn_measured_fraction_theta_full 0.987
_refine_diff_density_max         1.025
_refine_diff_density_min         -0.510
_refine_diff_density_rms         0.086
# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.025 0.767 0.056 14 0 ' '
2 -0.001 0.501 0.500 2015 681 ' '
3 0.025 0.233 0.944 14 0 ' '
4 0.476 0.778 0.053 9 0 ' '
5 0.524 0.222 0.947 9 1 ' '
_platon_squeeze_details          
;
;
_database_code_depnum_ccdc_archive 'CCDC 979732'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_a

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C148 H166 F24 N4 O32 P4'
_chemical_formula_weight         3092.73

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'
N N 0.0061 0.0033 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   C2/c

loop_
_symmetry_equiv_pos_as_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                   33.928(7)
_cell_length_b                   26.606(5)
_cell_length_c                   41.298(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 112.64(3)
_cell_angle_gamma                90.00
_cell_volume                     34407(12)
_cell_formula_units_Z            8
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    42522
_cell_measurement_theta_min      1.0043
_cell_measurement_theta_max      26.3405

_exptl_crystal_description       rod
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.09
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.194
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             12912
_exptl_absorpt_coefficient_mu    0.135
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6587
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2008)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_monochromator  Confocal
_diffrn_measurement_device_type  'MM007HF + CCD (Saturn724+)'
_diffrn_measurement_method       'ω scans at fixed χ = 45°'
_diffrn_detector_area_resol_mean 28.5714
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            68412
_diffrn_reflns_av_R_equivalents  0.0827
_diffrn_reflns_av_sigmaI/netI    0.1187
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -49
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_theta_min         1.00
_diffrn_reflns_theta_max         25.00
_reflns_number_total             30084
_reflns_number_gt                16423
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_solution    'SHELX-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELX-97 (Sheldrick, 2008)'
_computing_molecular_graphics    
;
 Mercury: visualization and analysis of crystal structures, C. F. Macrae,
 P. R. Edgington, P. McCabe, E. Pidcock, G. P. Shields, R. Taylor,
 M. Towler and J. van de Streek, J. Appl. Cryst., 39, 453-457, 2006.
;
_computing_publication_material  'SHELX-97 (Sheldrick, 2008)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         30084
_refine_ls_number_parameters     1916
_refine_ls_number_restraints     86
_refine_ls_R_factor_all          0.1696
_refine_ls_R_factor_gt           0.1200
_refine_ls_wR_factor_ref         0.3159
_refine_ls_wR_factor_gt          0.2932
_refine_ls_goodness_of_fit_ref   1.352
_refine_ls_restrained_S_all      1.357
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.001

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.16513(6) 0.18418(7) 0.04547(6) 0.0546(5) Uani 1 1 d . . .
P2 P 0.12830(6) 0.05157(7) 0.15354(6) 0.0549(5) Uani 1 1 d . . .
P3 P 0.08237(6) 0.37698(6) 0.39855(5) 0.0502(5) Uani 1 1 d . . .
P4 P 0.26441(6) 0.19635(7) 0.17639(6) 0.0559(5) Uani 1 1 d . . .
F1 F 0.14794(14) 0.21467(18) 0.00957(13) 0.0856(14) Uani 1 1 d . . .
F2 F 0.21069(15) 0.2109(2) 0.05635(15) 0.1013(17) Uani 1 1 d . . .
F3 F 0.18078(15) 0.15334(17) 0.08087(13) 0.0862(14) Uani 1 1 d . . .
F4 F 0.18018(16) 0.13860(17) 0.02850(14) 0.0900(15) Uani 1 1 d . . .
F5 F 0.11919(15) 0.15944(19) 0.03429(14) 0.0964(16) Uani 1 1 d . . .
F6 F 0.15075(17) 0.22808(16) 0.06390(14) 0.0925(16) Uani 1 1 d . . .
F7 F 0.14449(13) 0.08229(15) 0.12799(13) 0.0740(12) Uani 1 1 d . . .
F8 F 0.12862(14) 0.00227(15) 0.13186(13) 0.0786(13) Uani 1 1 d . . .
F9 F 0.17619(13) 0.04049(18) 0.17838(13) 0.0822(13) Uani 1 1 d . . .
F10 F 0.11138(16) 0.02166(17) 0.17914(14) 0.0923(15) Uani 1 1 d . . .
F11 F 0.12809(15) 0.10167(16) 0.17418(13) 0.0820(13) Uani 1 1 d . . .
F12 F 0.08019(12) 0.06278(16) 0.12709(13) 0.0793(13) Uani 1 1 d . . .
F13 F 0.12749(13) 0.37764(15) 0.39443(12) 0.0708(12) Uani 1 1 d . . .
F14 F 0.06625(14) 0.33521(15) 0.36855(12) 0.0756(13) Uani 1 1 d . . .
F15 F 0.09885(16) 0.33429(17) 0.42737(13) 0.0879(14) Uani 1 1 d . . .
F16 F 0.03741(15) 0.37620(15) 0.40190(14) 0.0822(14) Uani 1 1 d . . .
F17 F 0.09800(15) 0.41841(16) 0.42816(12) 0.0818(13) Uani 1 1 d . . .
F18 F 0.06515(13) 0.41990(15) 0.36932(12) 0.0743(12) Uani 1 1 d . . .
F19 F 0.27968(14) 0.17799(16) 0.14625(12) 0.0782(13) Uani 1 1 d . . .
F20 F 0.29707(12) 0.15775(15) 0.20388(12) 0.0695(12) Uani 1 1 d . . .
F21 F 0.22841(15) 0.15554(18) 0.16497(16) 0.1006(17) Uani 1 1 d . . .
F22 F 0.30141(13) 0.23784(15) 0.18780(12) 0.0693(12) Uani 1 1 d . . .
F23 F 0.23330(14) 0.23484(16) 0.14918(14) 0.0852(14) Uani 1 1 d . . .
F24 F 0.24967(14) 0.21574(16) 0.20705(13) 0.0806(13) Uani 1 1 d . . .
O1 O -0.09276(13) 0.17905(15) 0.04391(12) 0.0486(11) Uani 1 1 d . . .
O2 O -0.12731(14) 0.17635(16) 0.09736(12) 0.0512(11) Uani 1 1 d . . .
O3 O -0.13562(13) 0.19834(17) 0.16199(12) 0.0523(11) Uani 1 1 d . . .
O4 O -0.03885(13) 0.20580(15) 0.20225(12) 0.0499(11) Uani 1 1 d . . .
O5 O 0.01082(14) 0.13425(16) 0.19903(14) 0.0615(13) Uani 1 1 d . . .
O6 O -0.01792(16) 0.06529(19) 0.14120(17) 0.0724(15) Uani 1 1 d . . .
O7 O -0.0201(2) 0.0337(2) 0.07526(19) 0.0922(19) Uani 1 1 d . . .
O8 O -0.03803(18) 0.12240(18) 0.03664(16) 0.0747(16) Uani 1 1 d . . .
O9 O 0.12708(11) 0.38516(13) 0.04738(10) 0.0346(9) Uani 1 1 d . . .
O10 O 0.21274(11) 0.38861(13) 0.09693(10) 0.0343(9) Uani 1 1 d . . .
O11 O 0.28080(12) 0.37570(15) 0.16365(11) 0.0430(10) Uani 1 1 d . . .
O12 O 0.22841(12) 0.38108(14) 0.20811(11) 0.0396(10) Uani 1 1 d . . .
O13 O 0.17382(12) 0.45271(14) 0.20007(11) 0.0414(10) Uani 1 1 d . . .
O14 O 0.14770(12) 0.50849(16) 0.13723(11) 0.0471(11) Uani 1 1 d . . .
O15 O 0.10956(13) 0.53839(15) 0.05802(12) 0.0493(11) Uani 1 1 d . . .
O16 O 0.07100(12) 0.44247(14) 0.05492(11) 0.0402(10) Uani 1 1 d . . .
O17 O 0.08265(12) 0.61811(14) 0.30536(12) 0.0441(10) Uani 1 1 d . . .
O18 O 0.10887(14) 0.69094(16) 0.36163(13) 0.0535(12) Uani 1 1 d . . .
O19 O 0.16999(12) 0.71755(14) 0.42636(11) 0.0428(10) Uani 1 1 d . . .
O20 O 0.18246(12) 0.63135(13) 0.46916(11) 0.0388(10) Uani 1 1 d . . .
O21 O 0.11902(11) 0.57476(13) 0.46283(10) 0.0364(9) Uani 1 1 d . . .
O22 O 0.03518(11) 0.57422(14) 0.40633(11) 0.0403(10) Uani 1 1 d . . .
O23 O -0.03039(13) 0.55197(16) 0.33888(12) 0.0490(11) Uani 1 1 d . . .
O24 O 0.02955(12) 0.54805(14) 0.30037(11) 0.0422(10) Uani 1 1 d . . .
O25 O 0.29042(13) 0.37003(15) 0.29634(12) 0.0498(11) Uani 1 1 d . . .
O26 O 0.38218(15) 0.37279(17) 0.34458(13) 0.0596(13) Uani 1 1 d . . .
O27 O 0.37027(15) 0.35403(16) 0.40809(13) 0.0569(12) Uani 1 1 d . . .
O28 O 0.32895(15) 0.36058(17) 0.45640(12) 0.0588(13) Uani 1 1 d . . .
O29 O 0.26651(17) 0.3069(2) 0.45264(15) 0.0772(16) Uani 1 1 d D . .
O32 O 0.24520(15) 0.30126(17) 0.30606(14) 0.0615(13) Uani 1 1 d . . .
N1 N 0.30427(14) 0.06461(17) 0.10613(13) 0.0389(12) Uani 1 1 d . . .
N2 N 0.24728(14) 0.00165(18) 0.12058(13) 0.0388(12) Uani 1 1 d . . .
N3 N 0.11220(16) 0.26666(19) 0.12165(14) 0.0457(13) Uani 1 1 d . . .
N4 N 0.04480(17) 0.1978(2) 0.10949(14) 0.0527(14) Uani 1 1 d . . .
C1 C -0.07147(17) 0.2515(2) 0.01700(16) 0.0352(13) Uani 1 1 d . . .
H1 H -0.0922 0.2731 0.0199 0.042 Uiso 1 1 calc R . .
C2 C -0.04486(17) 0.2691(2) 0.00151(17) 0.0419(15) Uani 1 1 d . . .
C3 C -0.01468(16) 0.23754(19) -0.00326(15) 0.0326(13) Uani 1 1 d . . .
C4 C -0.0088(2) 0.1869(2) 0.00996(17) 0.0448(15) Uani 1 1 d . . .
H4 H 0.0124 0.1654 0.0078 0.054 Uiso 1 1 calc R . .
C5 C -0.0356(2) 0.1711(2) 0.02597(18) 0.0452(15) Uani 1 1 d . . .
C6 C -0.06778(19) 0.2024(2) 0.02832(17) 0.0447(15) Uani 1 1 d . . .
C7 C -0.13070(19) 0.2066(2) 0.04169(19) 0.0502(17) Uani 1 1 d . . .
H7A H -0.1499 0.2123 0.0169 0.060 Uiso 1 1 calc R . .
H7B H -0.1230 0.2395 0.0537 0.060 Uiso 1 1 calc R . .
C8 C -0.1516(2) 0.1728(3) 0.0600(2) 0.061(2) Uani 1 1 d . . .
H8B H -0.1815 0.1837 0.0544 0.073 Uiso 1 1 calc R . .
H8A H -0.1520 0.1377 0.0521 0.073 Uiso 1 1 calc R . .
C9 C -0.1443(2) 0.1423(2) 0.11479(19) 0.0525(17) Uani 1 1 d . . .
H9A H -0.1399 0.1072 0.1088 0.063 Uiso 1 1 calc R . .
H9B H -0.1753 0.1480 0.1077 0.063 Uiso 1 1 calc R . .
C10 C -0.1206(2) 0.1515(2) 0.15463(18) 0.0480(16) Uani 1 1 d . . .
H10L H -0.1269 0.1242 0.1682 0.058 Uiso 1 1 calc R . .
H10K H -0.0894 0.1527 0.1609 0.058 Uiso 1 1 calc R . .
C11 C -0.1108(2) 0.2161(3) 0.1971(2) 0.0600(19) Uani 1 1 d . . .
H11I H -0.1036 0.1871 0.2134 0.072 Uiso 1 1 calc R . .
H11J H -0.1284 0.2396 0.2044 0.072 Uiso 1 1 calc R . .
C12 C -0.06942(18) 0.2427(2) 0.20037(17) 0.0430(15) Uani 1 1 d . . .
H12I H -0.0746 0.2646 0.1798 0.052 Uiso 1 1 calc R . .
H12J H -0.0590 0.2638 0.2217 0.052 Uiso 1 1 calc R . .
C13 C 0.00059(19) 0.2220(2) 0.20482(18) 0.0466(16) Uani 1 1 d . . .
C14 C 0.01334(19) 0.2705(2) 0.20512(17) 0.0469(16) Uani 1 1 d . . .
H14 H -0.0063 0.2968 0.2034 0.056 Uiso 1 1 calc R . .
C15 C 0.05506(17) 0.2829(2) 0.20796(16) 0.0369(14) Uani 1 1 d . . .
C16 C 0.08438(18) 0.2424(2) 0.21083(16) 0.0384(14) Uani 1 1 d . . .
C17 C 0.07026(18) 0.1931(2) 0.20857(18) 0.0478(17) Uani 1 1 d . . .
H17 H 0.0896 0.1666 0.2101 0.057 Uiso 1 1 calc R . .
C18 C 0.0295(2) 0.1817(2) 0.20426(18) 0.0470(16) Uani 1 1 d . . .
C19 C 0.0372(2) 0.0928(2) 0.1968(2) 0.061(2) Uani 1 1 d . . .
H19B H 0.0562 0.0811 0.2204 0.073 Uiso 1 1 calc R . .
H19A H 0.0550 0.1026 0.1835 0.073 Uiso 1 1 calc R . .
C20 C 0.0047(3) 0.0521(3) 0.1772(3) 0.081(3) Uani 1 1 d . . .
H20A H 0.0198 0.0199 0.1785 0.097 Uiso 1 1 calc R . .
H20B H -0.0158 0.0475 0.1886 0.097 Uiso 1 1 calc R . .
C21 C -0.0458(3) 0.0268(3) 0.1200(3) 0.088(3) Uani 1 1 d . . .
H21B H -0.0726 0.0259 0.1242 0.105 Uiso 1 1 calc R . .
H21A H -0.0318 -0.0065 0.1261 0.105 Uiso 1 1 calc R . .
C22 C -0.0554(3) 0.0391(3) 0.0812(2) 0.072(2) Uani 1 1 d . . .
H22A H -0.0778 0.0163 0.0658 0.087 Uiso 1 1 calc R . .
H22B H -0.0659 0.0741 0.0761 0.087 Uiso 1 1 calc R . .
C23 C -0.0272(4) 0.0382(4) 0.0396(3) 0.120(4) Uani 1 1 d . . .
H23B H -0.0581 0.0338 0.0254 0.144 Uiso 1 1 calc R . .
H23A H -0.0118 0.0108 0.0331 0.144 Uiso 1 1 calc R . .
C24 C -0.0131(3) 0.0871(3) 0.0305(2) 0.070(2) Uani 1 1 d . . .
H24B H 0.0173 0.0932 0.0453 0.084 Uiso 1 1 calc R . .
H24A H -0.0167 0.0876 0.0056 0.084 Uiso 1 1 calc R . .
C25 C 0.04295(18) 0.2290(2) -0.02779(17) 0.0422(15) Uani 1 1 d . . .
H25B H 0.0643 0.2201 -0.0047 0.063 Uiso 1 1 calc R . .
H25C H 0.0569 0.2467 -0.0413 0.063 Uiso 1 1 calc R . .
H25A H 0.0293 0.1984 -0.0403 0.063 Uiso 1 1 calc R . .
C26 C 0.00993(18) 0.2625(2) -0.02338(17) 0.0404(15) Uani 1 1 d . . .
C27 C -0.02334(17) 0.2816(2) -0.05698(16) 0.0367(14) Uani 1 1 d . . .
C28 C -0.02708(19) 0.2698(2) -0.09038(17) 0.0434(15) Uani 1 1 d . . .
H28 H -0.0072 0.2475 -0.0939 0.052 Uiso 1 1 calc R . .
C29 C -0.06104(19) 0.2910(2) -0.12005(17) 0.0444(15) Uani 1 1 d . . .
H29 H -0.0634 0.2835 -0.1432 0.053 Uiso 1 1 calc R . .
C30 C -0.0906(2) 0.3230(2) -0.11448(19) 0.0494(16) Uani 1 1 d . . .
H30 H -0.1136 0.3367 -0.1339 0.059 Uiso 1 1 calc R . .
C31 C -0.08624(19) 0.3347(2) -0.08065(18) 0.0450(15) Uani 1 1 d . . .
H31 H -0.1063 0.3568 -0.0772 0.054 Uiso 1 1 calc R . .
C32 C -0.05371(17) 0.3152(2) -0.05188(17) 0.0378(14) Uani 1 1 d . . .
C33 C -0.04691(17) 0.3221(2) -0.01383(17) 0.0374(14) Uani 1 1 d . . .
C34 C -0.07986(17) 0.3564(2) -0.00700(17) 0.0406(15) Uani 1 1 d . . .
H34A H -0.1088 0.3437 -0.0202 0.061 Uiso 1 1 calc R . .
H34C H -0.0774 0.3907 -0.0146 0.061 Uiso 1 1 calc R . .
H34B H -0.0743 0.3564 0.0181 0.061 Uiso 1 1 calc R . .
C35 C -0.00021(17) 0.3413(2) 0.00421(16) 0.0358(14) Uani 1 1 d . . .
C36 C 0.02966(17) 0.3099(2) -0.00074(16) 0.0359(14) Uani 1 1 d . . .
C37 C 0.07396(17) 0.3232(2) 0.01395(16) 0.0396(14) Uani 1 1 d . . .
H37 H 0.0950 0.3015 0.0116 0.048 Uiso 1 1 calc R . .
C38 C 0.08515(16) 0.3676(2) 0.03132(15) 0.0316(12) Uani 1 1 d . . .
C39 C 0.05469(16) 0.4001(2) 0.03547(15) 0.0309(13) Uani 1 1 d . . .
C40 C 0.01162(17) 0.3867(2) 0.02143(15) 0.0350(13) Uani 1 1 d . . .
H40 H -0.0093 0.4085 0.0237 0.042 Uiso 1 1 calc R . .
C41 C 0.16097(16) 0.35639(19) 0.04385(16) 0.0335(13) Uani 1 1 d . . .
H41B H 0.1550 0.3499 0.0188 0.040 Uiso 1 1 calc R . .
H41A H 0.1641 0.3237 0.0561 0.040 Uiso 1 1 calc R . .
C42 C 0.20034(17) 0.3866(2) 0.05984(16) 0.0381(14) Uani 1 1 d . . .
H42A H 0.2235 0.3713 0.0542 0.046 Uiso 1 1 calc R . .
H42B H 0.1953 0.4210 0.0501 0.046 Uiso 1 1 calc R . .
C43 C 0.24608(17) 0.4247(2) 0.11227(16) 0.0388(14) Uani 1 1 d . . .
H43B H 0.2356 0.4587 0.1034 0.047 Uiso 1 1 calc R . .
H43A H 0.2705 0.4168 0.1057 0.047 Uiso 1 1 calc R . .
C44 C 0.26039(18) 0.4235(2) 0.15207(16) 0.0370(14) Uani 1 1 d . . .
H44B H 0.2806 0.4512 0.1629 0.044 Uiso 1 1 calc R . .
H44A H 0.2355 0.4272 0.1588 0.044 Uiso 1 1 calc R . .
C45 C 0.29379(18) 0.3661(2) 0.20060(16) 0.0424(15) Uani 1 1 d . . .
H45B H 0.3026 0.3982 0.2136 0.051 Uiso 1 1 calc R . .
H45A H 0.3188 0.3434 0.2084 0.051 Uiso 1 1 calc R . .
C46 C 0.25852(17) 0.3426(2) 0.20931(18) 0.0421(15) Uani 1 1 d . . .
H46A H 0.2442 0.3158 0.1921 0.051 Uiso 1 1 calc R . .
H46B H 0.2705 0.3274 0.2330 0.051 Uiso 1 1 calc R . .
C47 C 0.19091(17) 0.3654(2) 0.20983(16) 0.0404(14) Uani 1 1 d . . .
C48 C 0.18056(17) 0.3176(2) 0.21337(15) 0.0357(13) Uani 1 1 d . . .
H48 H 0.2011 0.2919 0.2163 0.043 Uiso 1 1 calc R . .
C49 C 0.13842(17) 0.3040(2) 0.21284(16) 0.0366(14) Uani 1 1 d . . .
C50 C 0.12665(18) 0.2546(2) 0.21491(16) 0.0405(14) Uani 1 1 d . . .
C51 C 0.1610(2) 0.2124(3) 0.2223(2) 0.063(2) Uani 1 1 d . . .
H51C H 0.1721 0.2036 0.2473 0.094 Uiso 1 1 calc R . .
H51B H 0.1844 0.2244 0.2161 0.094 Uiso 1 1 calc R . .
H51A H 0.1480 0.1826 0.2083 0.094 Uiso 1 1 calc R . .
C52 C 0.06641(19) 0.3331(2) 0.20759(18) 0.0449(16) Uani 1 1 d . . .
C53 C 0.0371(2) 0.3772(2) 0.2036(2) 0.0555(18) Uani 1 1 d . . .
H53A H 0.0112 0.3728 0.1824 0.083 Uiso 1 1 calc R . .
H53B H 0.0516 0.4082 0.2017 0.083 Uiso 1 1 calc R . .
H53C H 0.0294 0.3792 0.2241 0.083 Uiso 1 1 calc R . .
C54 C 0.10723(16) 0.34408(19) 0.20797(15) 0.0319(13) Uani 1 1 d . . .
C55 C 0.12097(18) 0.3945(2) 0.20556(15) 0.0359(13) Uani 1 1 d . . .
H55 H 0.1018 0.4212 0.2042 0.043 Uiso 1 1 calc R . .
C56 C 0.15973(17) 0.4062(2) 0.20515(15) 0.0370(13) Uani 1 1 d . . .
C57 C 0.14423(19) 0.4929(2) 0.19137(17) 0.0451(15) Uani 1 1 d . . .
H57B H 0.1435 0.5082 0.2130 0.054 Uiso 1 1 calc R . .
H57A H 0.1153 0.4804 0.1770 0.054 Uiso 1 1 calc R . .
C58 C 0.1577(2) 0.5301(2) 0.17173(19) 0.0495(17) Uani 1 1 d . . .
H58B H 0.1421 0.5621 0.1699 0.059 Uiso 1 1 calc R . .
H58A H 0.1887 0.5368 0.1834 0.059 Uiso 1 1 calc R . .
C59 C 0.16692(18) 0.5331(2) 0.11659(16) 0.0402(14) Uani 1 1 d . . .
H59A H 0.1982 0.5274 0.1267 0.048 Uiso 1 1 calc R . .
H59B H 0.1616 0.5698 0.1162 0.048 Uiso 1 1 calc R . .
C60 C 0.14820(18) 0.5127(2) 0.08067(17) 0.0438(15) Uani 1 1 d . . .
H60B H 0.1697 0.5148 0.0699 0.053 Uiso 1 1 calc R . .
H60A H 0.1415 0.4767 0.0820 0.053 Uiso 1 1 calc R . .
C61 C 0.07277(18) 0.5290(2) 0.06607(17) 0.0423(15) Uani 1 1 d . . .
H61B H 0.0553 0.5599 0.0614 0.051 Uiso 1 1 calc R . .
H61A H 0.0823 0.5213 0.0914 0.051 Uiso 1 1 calc R . .
C62 C 0.04548(16) 0.4868(2) 0.04571(16) 0.0377(14) Uani 1 1 d . . .
H62A H 0.0200 0.4831 0.0517 0.045 Uiso 1 1 calc R . .
H62B H 0.0358 0.4934 0.0202 0.045 Uiso 1 1 calc R . .
C63 C 0.07835(17) 0.4830(2) 0.29690(16) 0.0363(14) Uani 1 1 d . . .
H63 H 0.0589 0.4570 0.2964 0.044 Uiso 1 1 calc R . .
C64 C 0.11843(19) 0.4697(2) 0.29589(17) 0.0416(15) Uani 1 1 d . . .
C65 C 0.14522(18) 0.5086(2) 0.29286(16) 0.0410(14) Uani 1 1 d . . .
C66 C 0.13248(18) 0.5607(2) 0.29493(16) 0.0374(14) Uani 1 1 d . . .
H66 H 0.1499 0.5874 0.2928 0.045 Uiso 1 1 calc R . .
C67 C 0.09548(18) 0.5713(2) 0.29986(16) 0.0386(14) Uani 1 1 d . . .
C68 C 0.06692(17) 0.5316(2) 0.29857(15) 0.0389(14) Uani 1 1 d . . .
C69 C 0.1118(2) 0.6601(2) 0.30873(19) 0.0507(17) Uani 1 1 d . . .
H69A H 0.1110 0.6699 0.2854 0.061 Uiso 1 1 calc R . .
H69B H 0.1414 0.6503 0.3237 0.061 Uiso 1 1 calc R . .
C70 C 0.0975(2) 0.7030(3) 0.3251(2) 0.0566(18) Uani 1 1 d . . .
H70B H 0.1117 0.7344 0.3227 0.068 Uiso 1 1 calc R . .
H70A H 0.0662 0.7076 0.3133 0.068 Uiso 1 1 calc R . .
C71 C 0.1028(2) 0.7338(3) 0.3809(2) 0.066(2) Uani 1 1 d . . .
H71A H 0.0720 0.7395 0.3752 0.079 Uiso 1 1 calc R . .
H71B H 0.1151 0.7645 0.3749 0.079 Uiso 1 1 calc R . .
C72 C 0.1253(2) 0.7217(2) 0.41892(19) 0.0517(17) Uani 1 1 d . . .
H72B H 0.1201 0.7485 0.4334 0.062 Uiso 1 1 calc R . .
H72A H 0.1144 0.6896 0.4244 0.062 Uiso 1 1 calc R . .
C73 C 0.1974(2) 0.7171(2) 0.46350(19) 0.0537(17) Uani 1 1 d . . .
H73A H 0.1803 0.7258 0.4775 0.064 Uiso 1 1 calc R . .
H73B H 0.2200 0.7429 0.4682 0.064 Uiso 1 1 calc R . .
C74 C 0.21762(17) 0.6665(2) 0.47461(16) 0.0373(14) Uani 1 1 d . . .
H74A H 0.2340 0.6567 0.4603 0.045 Uiso 1 1 calc R . .
H74B H 0.2372 0.6671 0.4996 0.045 Uiso 1 1 calc R . .
C75 C 0.19286(16) 0.5835(2) 0.48012(16) 0.0352(13) Uani 1 1 d . . .
C76 C 0.23440(16) 0.5633(2) 0.49573(15) 0.0325(13) Uani 1 1 d . . .
H76 H 0.2583 0.5836 0.4977 0.039 Uiso 1 1 calc R . .
C77 C 0.24085(15) 0.51602(19) 0.50779(15) 0.0295(12) Uani 1 1 d . . .
C78 C 0.20650(16) 0.48519(19) 0.50502(15) 0.0321(13) Uani 1 1 d . . .
C79 C 0.16528(16) 0.5028(2) 0.48977(14) 0.0329(13) Uani 1 1 d . . .
H79 H 0.1420 0.4814 0.4878 0.039 Uiso 1 1 calc R . .
C80 C 0.15761(17) 0.55170(19) 0.47721(14) 0.0307(12) Uani 1 1 d . . .
C81 C 0.08302(18) 0.5475(2) 0.46289(18) 0.0432(15) Uani 1 1 d . . .
H81B H 0.0853 0.5423 0.4873 0.052 Uiso 1 1 calc R . .
H81A H 0.0817 0.5142 0.4518 0.052 Uiso 1 1 calc R . .
C82 C 0.04431(16) 0.5769(2) 0.44299(16) 0.0383(14) Uani 1 1 d . . .
H82A H 0.0198 0.5635 0.4477 0.046 Uiso 1 1 calc R . .
H82B H 0.0487 0.6124 0.4507 0.046 Uiso 1 1 calc R . .
C83 C 0.00116(19) 0.6081(2) 0.38671(18) 0.0490(16) Uani 1 1 d . . .
H83B H 0.0103 0.6433 0.3931 0.059 Uiso 1 1 calc R . .
H83A H -0.0243 0.6016 0.3922 0.059 Uiso 1 1 calc R . .
C84 C -0.0095(2) 0.5999(2) 0.34820(18) 0.0501(17) Uani 1 1 d . . .
H84B H -0.0285 0.6270 0.3343 0.060 Uiso 1 1 calc R . .
H84A H 0.0169 0.6002 0.3434 0.060 Uiso 1 1 calc R . .
C85 C -0.03814(19) 0.5370(3) 0.30352(18) 0.0501(17) Uani 1 1 d . . .
H85B H -0.0455 0.5671 0.2883 0.060 Uiso 1 1 calc R . .
H85A H -0.0630 0.5140 0.2952 0.060 Uiso 1 1 calc R . .
C86 C -0.00088(18) 0.5112(2) 0.29987(16) 0.0414(14) Uani 1 1 d . . .
H86B H 0.0121 0.4872 0.3194 0.050 Uiso 1 1 calc R . .
H86A H -0.0104 0.4923 0.2775 0.050 Uiso 1 1 calc R . .
C87 C 0.10376(19) 0.3772(2) 0.30203(19) 0.0488(16) Uani 1 1 d . . .
H87A H 0.0998 0.3515 0.2841 0.073 Uiso 1 1 calc R . .
H87B H 0.0759 0.3911 0.2993 0.073 Uiso 1 1 calc R . .
H87C H 0.1173 0.3621 0.3254 0.073 Uiso 1 1 calc R . .
C88 C 0.13190(19) 0.4187(2) 0.29796(16) 0.0426(15) Uani 1 1 d . . .
C89 C 0.17127(18) 0.4080(2) 0.29693(16) 0.0399(14) Uani 1 1 d . . .
C90 C 0.18745(19) 0.3578(2) 0.30140(16) 0.0429(15) Uani 1 1 d . . .
H90 H 0.1700 0.3314 0.3039 0.051 Uiso 1 1 calc R . .
C91 C 0.2274(2) 0.3463(2) 0.30220(19) 0.0503(17) Uani 1 1 d . . .
C92 C 0.25161(18) 0.3850(2) 0.29506(16) 0.0387(14) Uani 1 1 d . . .
C93 C 0.23694(19) 0.4340(2) 0.29087(17) 0.0453(15) Uani 1 1 d . . .
H93 H 0.2543 0.4595 0.2871 0.054 Uiso 1 1 calc R . .
C94 C 0.19684(19) 0.4479(2) 0.29191(17) 0.0434(15) Uani 1 1 d . . .
C95 C 0.18296(17) 0.4966(2) 0.28801(16) 0.0353(13) Uani 1 1 d . . .
C96 C 0.20921(19) 0.5379(2) 0.27921(17) 0.0454(16) Uani 1 1 d . . .
H96C H 0.2373 0.5407 0.2984 0.068 Uiso 1 1 calc R . .
H96B H 0.1942 0.5701 0.2762 0.068 Uiso 1 1 calc R . .
H96A H 0.2128 0.5292 0.2574 0.068 Uiso 1 1 calc R . .
C97 C 0.32157(19) 0.4080(2) 0.29632(17) 0.0464(15) Uani 1 1 d . . .
H97B H 0.3222 0.4357 0.3125 0.056 Uiso 1 1 calc R . .
H97A H 0.3135 0.4221 0.2725 0.056 Uiso 1 1 calc R . .
C98 C 0.3643(2) 0.3839(3) 0.30777(19) 0.0528(17) Uani 1 1 d . . .
H98A H 0.3618 0.3523 0.2944 0.063 Uiso 1 1 calc R . .
H98B H 0.3839 0.4065 0.3021 0.063 Uiso 1 1 calc R . .
C99 C 0.3712(2) 0.3243(2) 0.3545(2) 0.0554(18) Uani 1 1 d . . .
H99B H 0.3821 0.2972 0.3437 0.066 Uiso 1 1 calc R . .
H99A H 0.3398 0.3210 0.3462 0.066 Uiso 1 1 calc R . .
C100 C 0.3907(2) 0.3205(3) 0.39290(18) 0.0518(17) Uani 1 1 d . . .
H10A H 0.3879 0.2856 0.4001 0.062 Uiso 1 1 calc R . .
H10B H 0.4215 0.3287 0.4013 0.062 Uiso 1 1 calc R . .
C101 C 0.3918(2) 0.3557(3) 0.44497(19) 0.0574(18) Uani 1 1 d . . .
H10D H 0.4207 0.3701 0.4511 0.069 Uiso 1 1 calc R . .
H10C H 0.3950 0.3212 0.4546 0.069 Uiso 1 1 calc R . .
C102 C 0.3666(2) 0.3878(3) 0.4611(2) 0.072(2) Uani 1 1 d . . .
H10F H 0.3836 0.3935 0.4864 0.086 Uiso 1 1 calc R . .
H10E H 0.3595 0.4208 0.4492 0.086 Uiso 1 1 calc R . .
C103 C 0.3036(2) 0.3802(3) 0.47279(18) 0.0527(18) Uani 1 1 d . . .
C104 C 0.31080(18) 0.4259(2) 0.49047(16) 0.0392(14) Uani 1 1 d . . .
H10 H 0.3346 0.4462 0.4924 0.047 Uiso 1 1 calc R . .
C105 C 0.28173(18) 0.4413(2) 0.50546(17) 0.0422(15) Uani 1 1 d . . .
C106 C 0.28582(17) 0.4897(2) 0.52703(17) 0.0401(15) Uani 1 1 d . . .
C107 C 0.32277(18) 0.5237(2) 0.52881(17) 0.0442(15) Uani 1 1 d . . .
H10H H 0.3497 0.5052 0.5393 0.066 Uiso 1 1 calc R . .
H10I H 0.3235 0.5532 0.5432 0.066 Uiso 1 1 calc R . .
H10G H 0.3189 0.5345 0.5051 0.066 Uiso 1 1 calc R . .
C108 C 0.28585(17) 0.4736(2) 0.56206(15) 0.0338(13) Uani 1 1 d . . .
C109 C 0.3137(2) 0.4869(2) 0.59427(19) 0.0502(17) Uani 1 1 d . . .
H10J H 0.3363 0.5097 0.5969 0.060 Uiso 1 1 calc R . .
C110 C 0.3087(2) 0.4660(3) 0.62432(19) 0.0563(18) Uani 1 1 d . . .
H11 H 0.3292 0.4743 0.6469 0.068 Uiso 1 1 calc R . .
C111 C 0.2776(2) 0.4361(2) 0.62245(19) 0.0514(17) Uani 1 1 d . . .
H11A H 0.2759 0.4228 0.6432 0.062 Uiso 1 1 calc R . .
C112 C 0.24669(19) 0.4238(2) 0.58977(17) 0.0423(15) Uani 1 1 d . . .
H11B H 0.2230 0.4036 0.5882 0.051 Uiso 1 1 calc R . .
C113 C 0.25063(18) 0.4415(2) 0.55916(17) 0.0404(14) Uani 1 1 d . . .
C114 C 0.21850(17) 0.4328(2) 0.52118(16) 0.0372(14) Uani 1 1 d . . .
C115 C 0.18140(19) 0.4003(2) 0.51839(18) 0.0453(15) Uani 1 1 d . . .
H11C H 0.1649 0.3922 0.4937 0.068 Uiso 1 1 calc R . .
H11E H 0.1631 0.4183 0.5280 0.068 Uiso 1 1 calc R . .
H11D H 0.1918 0.3692 0.5316 0.068 Uiso 1 1 calc R . .
C116 C 0.2477(2) 0.4111(2) 0.50281(19) 0.0514(17) Uani 1 1 d . . .
C117 C 0.24112(19) 0.3653(2) 0.48538(17) 0.0411(15) Uani 1 1 d . . .
H11F H 0.2171 0.3451 0.4830 0.049 Uiso 1 1 calc R . .
C118 C 0.2700(2) 0.3499(2) 0.47161(19) 0.0518(17) Uani 1 1 d . . .
C124 C 0.2201(2) 0.2600(3) 0.3130(2) 0.063(2) Uani 1 1 d D . .
C125 C 0.3345(2) 0.0973(2) 0.10504(17) 0.0444(15) Uani 1 1 d . . .
H12 H 0.3273 0.1319 0.1011 0.053 Uiso 1 1 calc R . .
C126 C 0.37429(18) 0.0827(2) 0.10931(16) 0.0397(14) Uani 1 1 d . . .
H12K H 0.3949 0.1064 0.1085 0.048 Uiso 1 1 calc R . .
C127 C 0.38416(18) 0.0317(2) 0.11498(16) 0.0432(15) Uani 1 1 d . . .
H12L H 0.4118 0.0204 0.1178 0.052 Uiso 1 1 calc R . .
C128 C 0.35420(18) -0.0028(2) 0.11659(16) 0.0387(14) Uani 1 1 d . . .
H12M H 0.3611 -0.0374 0.1208 0.046 Uiso 1 1 calc R . .
C129 C 0.31362(17) 0.0149(2) 0.11178(15) 0.0337(13) Uani 1 1 d . . .
C130 C 0.27935(18) -0.0196(2) 0.11309(17) 0.0404(14) Uani 1 1 d . . .
C131 C 0.2804(2) -0.0699(3) 0.10878(19) 0.0569(18) Uani 1 1 d . . .
H13 H 0.3020 -0.0839 0.1022 0.068 Uiso 1 1 calc R . .
C132 C 0.2508(2) -0.1011(3) 0.11376(18) 0.0524(17) Uani 1 1 d . . .
H13A H 0.2527 -0.1365 0.1121 0.063 Uiso 1 1 calc R . .
C133 C 0.2184(2) -0.0793(3) 0.12120(19) 0.0596(19) Uani 1 1 d . . .
H13B H 0.1968 -0.0993 0.1240 0.072 Uiso 1 1 calc R . .
C134 C 0.2180(2) -0.0277(3) 0.12446(19) 0.0577(19) Uani 1 1 d . . .
H13C H 0.1958 -0.0126 0.1297 0.069 Uiso 1 1 calc R . .
C135 C 0.24628(18) 0.0561(2) 0.12457(17) 0.0418(15) Uani 1 1 d . . .
H13D H 0.2170 0.0670 0.1212 0.050 Uiso 1 1 calc R . .
H13E H 0.2658 0.0659 0.1485 0.050 Uiso 1 1 calc R . .
C136 C 0.25936(19) 0.0806(2) 0.09879(18) 0.0474(16) Uani 1 1 d . . .
H13G H 0.2579 0.1176 0.1007 0.057 Uiso 1 1 calc R . .
H13F H 0.2403 0.0705 0.0748 0.057 Uiso 1 1 calc R . .
C137 C 0.1446(2) 0.2980(3) 0.12397(17) 0.0486(16) Uani 1 1 d . . .
H13H H 0.1717 0.2846 0.1270 0.058 Uiso 1 1 calc R . .
C138 C 0.1386(2) 0.3481(3) 0.12203(17) 0.0488(16) Uani 1 1 d . . .
H13I H 0.1613 0.3696 0.1227 0.059 Uiso 1 1 calc R . .
C139 C 0.0996(2) 0.3691(2) 0.11903(17) 0.0474(16) Uani 1 1 d . . .
H13J H 0.0956 0.4044 0.1194 0.057 Uiso 1 1 calc R . .
C140 C 0.06683(19) 0.3351(2) 0.11545(17) 0.0433(15) Uani 1 1 d . . .
H14A H 0.0392 0.3476 0.1116 0.052 Uiso 1 1 calc R . .
C141 C 0.07347(18) 0.2844(2) 0.11726(15) 0.0375(14) Uani 1 1 d . . .
C142 C 0.03956(19) 0.2466(2) 0.11570(17) 0.0407(14) Uani 1 1 d . . .
C143 C 0.0035(2) 0.2620(3) 0.12094(19) 0.0544(17) Uani 1 1 d . . .
H14B H -0.0011 0.2964 0.1245 0.065 Uiso 1 1 calc R . .
C144 C -0.0254(2) 0.2259(2) 0.12079(19) 0.0516(17) Uani 1 1 d . . .
H14C H -0.0510 0.2358 0.1232 0.062 Uiso 1 1 calc R . .
C145 C -0.0181(2) 0.1757(3) 0.1172(2) 0.063(2) Uani 1 1 d . . .
H14D H -0.0375 0.1509 0.1187 0.075 Uiso 1 1 calc R . .
C146 C 0.0160(3) 0.1625(3) 0.1116(2) 0.065(2) Uani 1 1 d . . .
H14E H 0.0210 0.1279 0.1088 0.078 Uiso 1 1 calc R . .
C147 C 0.0821(2) 0.1843(3) 0.1011(2) 0.065(2) Uani 1 1 d . . .
H14F H 0.0875 0.1477 0.1042 0.078 Uiso 1 1 calc R . .
H14G H 0.0765 0.1929 0.0764 0.078 Uiso 1 1 calc R . .
C148 C 0.1196(2) 0.2122(3) 0.12473(18) 0.0543(18) Uani 1 1 d . . .
H14I H 0.1261 0.2017 0.1492 0.065 Uiso 1 1 calc R . .
H14H H 0.1446 0.2039 0.1190 0.065 Uiso 1 1 calc R . .
O31 O 0.2893(4) 0.2190(4) 0.3462(3) 0.185(3) Uani 1 1 d DU . .
C122 C 0.2998(5) 0.2209(6) 0.3864(4) 0.167(3) Uani 1 1 d DU . .
H12A H 0.2998 0.1841 0.3902 0.201 Uiso 1 1 calc R . .
H12B H 0.2711 0.2315 0.3848 0.201 Uiso 1 1 calc R . .
C120 C 0.2595(4) 0.2239(5) 0.4376(4) 0.159(3) Uani 1 1 d DU . .
H12D H 0.2465 0.1936 0.4433 0.191 Uiso 1 1 calc R . .
H12C H 0.2491 0.2255 0.4117 0.191 Uiso 1 1 calc R . .
C123 C 0.2463(5) 0.2155(5) 0.3253(4) 0.182(4) Uani 1 1 d DU . .
H12F H 0.2330 0.1950 0.3383 0.218 Uiso 1 1 calc R . .
H12E H 0.2440 0.1959 0.3043 0.218 Uiso 1 1 calc R . .
C121 C 0.3259(5) 0.2366(5) 0.4276(4) 0.167(3) Uani 1 1 d DU . .
H12G H 0.3559 0.2250 0.4353 0.200 Uiso 1 1 calc R . .
H12H H 0.3262 0.2737 0.4297 0.200 Uiso 1 1 calc R . .
C119 C 0.2391(5) 0.2723(5) 0.4500(4) 0.167(4) Uani 1 1 d DU . .
H11G H 0.2106 0.2810 0.4323 0.200 Uiso 1 1 calc R . .
H11H H 0.2367 0.2659 0.4728 0.200 Uiso 1 1 calc R . .
O30 O 0.3064(3) 0.2146(3) 0.4509(3) 0.162(3) Uani 1 1 d DU . .


_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
P1 F6 1.571(5) . ?
P1 F3 1.579(5) . ?
P1 F4 1.581(5) . ?
P1 F5 1.588(5) . ?
P1 F1 1.591(5) . ?
P1 F2 1.600(5) . ?
P2 F9 1.580(5) . ?
P2 F11 1.584(5) . ?
P2 F7 1.590(4) . ?
P2 F8 1.591(5) . ?
P2 F10 1.597(5) . ?
P2 F12 1.604(4) . ?
P3 F17 1.579(5) . ?
P3 F15 1.583(5) . ?
P3 F16 1.584(4) . ?
P3 F14 1.596(4) . ?
P3 F18 1.600(5) . ?
P3 F13 1.604(4) . ?
P4 F21 1.565(5) . ?
P4 F23 1.585(5) . ?
P4 F19 1.598(5) . ?
P4 F22 1.600(4) . ?
P4 F20 1.613(4) . ?
P4 F24 1.615(5) . ?
O1 C6 1.393(7) . ?
O1 C7 1.453(7) . ?
O2 C9 1.412(7) . ?
O2 C8 1.444(8) . ?
O3 C10 1.424(7) . ?
O3 C11 1.447(8) . ?
O4 C13 1.371(7) . ?
O4 C12 1.408(7) . ?
O5 C18 1.392(7) . ?
O5 C19 1.446(7) . ?
O6 C20 1.428(10) . ?
O6 C21 1.439(9) . ?
O7 C22 1.323(9) . ?
O7 C23 1.405(12) . ?
O8 C24 1.350(8) . ?
O8 C5 1.382(7) . ?
O9 C38 1.398(6) . ?
O9 C41 1.435(6) . ?
O10 C42 1.425(7) . ?
O10 C43 1.432(6) . ?
O11 C45 1.439(7) . ?
O11 C44 1.439(6) . ?
O12 C47 1.366(6) . ?
O12 C46 1.434(6) . ?
O13 C56 1.372(7) . ?
O13 C57 1.414(7) . ?
O14 C59 1.418(6) . ?
O14 C58 1.451(8) . ?
O15 C61 1.432(6) . ?
O15 C60 1.455(7) . ?
O16 C39 1.370(6) . ?
O16 C62 1.426(6) . ?
O17 C67 1.368(6) . ?
O17 C69 1.462(7) . ?
O18 C70 1.443(8) . ?
O18 C71 1.449(8) . ?
O19 C72 1.432(7) . ?
O19 C73 1.456(8) . ?
O20 C75 1.351(6) . ?
O20 C74 1.464(6) . ?
O21 C80 1.358(6) . ?
O21 C81 1.422(6) . ?
O22 C82 1.425(7) . ?
O22 C83 1.443(7) . ?
O23 C85 1.437(7) . ?
O23 C84 1.439(7) . ?
O24 C68 1.370(6) . ?
O24 C86 1.418(6) . ?
O25 C92 1.357(6) . ?
O25 C97 1.461(7) . ?
O26 C98 1.434(8) . ?
O26 C99 1.443(7) . ?
O27 C101 1.413(8) . ?
O27 C100 1.416(7) . ?
O28 C103 1.386(7) . ?
O28 C102 1.416(9) . ?
O29 C119 1.284(11) . ?
O29 C118 1.366(8) . ?
O32 C91 1.323(7) . ?
O32 C124 1.484(8) . ?
N1 C129 1.359(7) . ?
N1 C125 1.360(7) . ?
N1 C136 1.496(7) . ?
N2 C134 1.320(7) . ?
N2 C130 1.363(7) . ?
N2 C135 1.461(7) . ?
N3 C141 1.341(7) . ?
N3 C137 1.353(7) . ?
N3 C148 1.468(8) . ?
N4 C142 1.349(8) . ?
N4 C146 1.380(8) . ?
N4 C147 1.479(8) . ?
C1 C2 1.373(7) . ?
C1 C6 1.378(8) . ?
C1 H1 0.9500 . ?
C2 C3 1.395(7) . ?
C2 C33 1.536(8) . ?
C3 C4 1.439(8) . ?
C3 C26 1.537(7) . ?
C4 C5 1.379(8) . ?
C4 H4 0.9500 . ?
C5 C6 1.406(8) . ?
C7 C8 1.517(8) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8B 0.9900 . ?
C8 H8A 0.9900 . ?
C9 C10 1.548(9) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10L 0.9900 . ?
C10 H10K 0.9900 . ?
C11 C12 1.530(8) . ?
C11 H11I 0.9900 . ?
C11 H11J 0.9900 . ?
C12 H12I 0.9900 . ?
C12 H12J 0.9900 . ?
C13 C14 1.359(8) . ?
C13 C18 1.460(8) . ?
C14 C15 1.414(7) . ?
C14 H14 0.9500 . ?
C15 C52 1.392(8) . ?
C15 C16 1.441(8) . ?
C16 C17 1.386(8) . ?
C16 C50 1.416(7) . ?
C17 C18 1.359(8) . ?
C17 H17 0.9500 . ?
C19 C20 1.535(10) . ?
C19 H19B 0.9900 . ?
C19 H19A 0.9900 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.542(12) . ?
C21 H21B 0.9900 . ?
C21 H21A 0.9900 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.482(12) . ?
C23 H23B 0.9900 . ?
C23 H23A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 H24A 0.9900 . ?
C25 C26 1.495(7) . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C25 H25A 0.9800 . ?
C26 C27 1.501(8) . ?
C26 C36 1.560(8) . ?
C27 C28 1.372(8) . ?
C27 C32 1.440(7) . ?
C28 C29 1.436(9) . ?
C28 H28 0.9500 . ?
C29 C30 1.401(9) . ?
C29 H29 0.9500 . ?
C30 C31 1.382(9) . ?
C30 H30 0.9500 . ?
C31 C32 1.375(8) . ?
C31 H31 0.9500 . ?
C32 C33 1.509(8) . ?
C33 C34 1.551(7) . ?
C33 C35 1.555(7) . ?
C34 H34A 0.9800 . ?
C34 H34C 0.9800 . ?
C34 H34B 0.9800 . ?
C35 C40 1.380(8) . ?
C35 C36 1.388(7) . ?
C36 C37 1.432(7) . ?
C37 C38 1.359(8) . ?
C37 H37 0.9500 . ?
C38 C39 1.407(7) . ?
C39 C40 1.396(7) . ?
C40 H40 0.9500 . ?
C41 C42 1.478(7) . ?
C41 H41B 0.9900 . ?
C41 H41A 0.9900 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.524(8) . ?
C43 H43B 0.9900 . ?
C43 H43A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 H44A 0.9900 . ?
C45 C46 1.511(7) . ?
C45 H45B 0.9900 . ?
C45 H45A 0.9900 . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 C48 1.341(8) . ?
C47 C56 1.475(8) . ?
C48 C49 1.468(7) . ?
C48 H48 0.9500 . ?
C49 C50 1.385(8) . ?
C49 C54 1.462(7) . ?
C50 C51 1.561(8) . ?
C51 H51C 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51A 0.9800 . ?
C52 C54 1.409(7) . ?
C52 C53 1.505(8) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 C55 1.436(7) . ?
C55 C56 1.358(7) . ?
C55 H55 0.9500 . ?
C57 C58 1.461(8) . ?
C57 H57B 0.9900 . ?
C57 H57A 0.9900 . ?
C58 H58B 0.9900 . ?
C58 H58A 0.9900 . ?
C59 C60 1.475(8) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 H60B 0.9900 . ?
C60 H60A 0.9900 . ?
C61 C62 1.491(8) . ?
C61 H61B 0.9900 . ?
C61 H61A 0.9900 . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 C68 1.361(8) . ?
C63 C64 1.421(7) . ?
C63 H63 0.9500 . ?
C64 C65 1.415(8) . ?
C64 C88 1.423(8) . ?
C65 C95 1.407(7) . ?
C65 C66 1.464(8) . ?
C66 C67 1.376(7) . ?
C66 H66 0.9500 . ?
C67 C68 1.419(8) . ?
C69 C70 1.498(9) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C70 H70B 0.9900 . ?
C70 H70A 0.9900 . ?
C71 C72 1.493(10) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C72 H72B 0.9900 . ?
C72 H72A 0.9900 . ?
C73 C74 1.500(8) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C75 C76 1.412(7) . ?
C75 C80 1.432(7) . ?
C76 C77 1.339(7) . ?
C76 H76 0.9500 . ?
C77 C78 1.393(7) . ?
C77 C106 1.586(7) . ?
C78 C79 1.376(7) . ?
C78 C114 1.532(8) . ?
C79 C80 1.388(7) . ?
C79 H79 0.9500 . ?
C81 C82 1.477(8) . ?
C81 H81B 0.9900 . ?
C81 H81A 0.9900 . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C83 C84 1.505(9) . ?
C83 H83B 0.9900 . ?
C83 H83A 0.9900 . ?
C84 H84B 0.9900 . ?
C84 H84A 0.9900 . ?
C85 C86 1.496(8) . ?
C85 H85B 0.9900 . ?
C85 H85A 0.9900 . ?
C86 H86B 0.9900 . ?
C86 H86A 0.9900 . ?
C87 C88 1.511(8) . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C88 C89 1.382(8) . ?
C89 C90 1.427(8) . ?
C89 C94 1.435(8) . ?
C90 C91 1.377(8) . ?
C90 H90 0.9500 . ?
C91 C92 1.418(8) . ?
C92 C93 1.381(8) . ?
C93 C94 1.426(8) . ?
C93 H93 0.9500 . ?
C94 C95 1.367(8) . ?
C95 C96 1.544(7) . ?
C96 H96C 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96A 0.9800 . ?
C97 C98 1.485(8) . ?
C97 H97B 0.9900 . ?
C97 H97A 0.9900 . ?
C98 H98A 0.9900 . ?
C98 H98B 0.9900 . ?
C99 C100 1.470(9) . ?
C99 H99B 0.9900 . ?
C99 H99A 0.9900 . ?
C100 H10A 0.9900 . ?
C100 H10B 0.9900 . ?
C101 C102 1.529(9) . ?
C101 H10D 0.9900 . ?
C101 H10C 0.9900 . ?
C102 H10F 0.9900 . ?
C102 H10E 0.9900 . ?
C103 C118 1.382(9) . ?
C103 C104 1.391(9) . ?
C104 C105 1.412(7) . ?
C104 H10 0.9500 . ?
C105 C116 1.375(8) . ?
C105 C106 1.541(8) . ?
C106 C108 1.508(8) . ?
C106 C107 1.525(7) . ?
C107 H10H 0.9800 . ?
C107 H10I 0.9800 . ?
C107 H10G 0.9800 . ?
C108 C109 1.349(8) . ?
C108 C113 1.436(8) . ?
C109 C110 1.429(9) . ?
C109 H10J 0.9500 . ?
C110 C111 1.300(9) . ?
C110 H11 0.9500 . ?
C111 C112 1.392(9) . ?
C111 H11A 0.9500 . ?
C112 C113 1.402(8) . ?
C112 H11B 0.9500 . ?
C113 C114 1.545(8) . ?
C114 C115 1.494(7) . ?
C114 C116 1.572(8) . ?
C115 H11C 0.9800 . ?
C115 H11E 0.9800 . ?
C115 H11D 0.9800 . ?
C116 C117 1.388(8) . ?
C117 C118 1.371(8) . ?
C117 H11F 0.9500 . ?
C124 C123 1.450(12) . ?
C125 C126 1.349(8) . ?
C125 H12 0.9500 . ?
C126 C127 1.397(8) . ?
C126 H12K 0.9500 . ?
C127 C128 1.390(8) . ?
C127 H12L 0.9500 . ?
C128 C129 1.395(7) . ?
C128 H12M 0.9500 . ?
C129 C130 1.499(7) . ?
C130 C131 1.351(9) . ?
C131 C132 1.378(8) . ?
C131 H13 0.9500 . ?
C132 C133 1.379(9) . ?
C132 H13A 0.9500 . ?
C133 C134 1.380(9) . ?
C133 H13B 0.9500 . ?
C134 H13C 0.9500 . ?
C135 C136 1.455(8) . ?
C135 H13D 0.9900 . ?
C135 H13E 0.9900 . ?
C136 H13G 0.9900 . ?
C136 H13F 0.9900 . ?
C137 C138 1.345(9) . ?
C137 H13H 0.9500 . ?
C138 C139 1.398(8) . ?
C138 H13I 0.9500 . ?
C139 C140 1.395(8) . ?
C139 H13J 0.9500 . ?
C140 C141 1.366(8) . ?
C140 H14A 0.9500 . ?
C141 C142 1.510(8) . ?
C142 C143 1.384(8) . ?
C143 C144 1.370(8) . ?
C143 H14B 0.9500 . ?
C144 C145 1.378(9) . ?
C144 H14C 0.9500 . ?
C145 C146 1.313(9) . ?
C145 H14D 0.9500 . ?
C146 H14E 0.9500 . ?
C147 C148 1.470(9) . ?
C147 H14F 0.9900 . ?
C147 H14G 0.9900 . ?
C148 H14I 0.9900 . ?
C148 H14H 0.9900 . ?
O31 C123 1.383(12) . ?
O31 C122 1.561(12) . ?
C122 C121 1.642(14) . ?
C122 H12A 0.9900 . ?
C122 H12B 0.9900 . ?
C120 O30 1.490(11) . ?
C120 C119 1.633(13) . ?
C120 H12D 0.9900 . ?
C120 H12C 0.9900 . ?
C123 H12F 0.9900 . ?
C123 H12E 0.9900 . ?
C121 O30 1.482(12) . ?
C121 H12G 0.9900 . ?
C121 H12H 0.9900 . ?
C119 H11G 0.9900 . ?
C119 H11H 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
F6 P1 F3 89.7(3) . . ?
F6 P1 F4 177.4(3) . . ?
F3 P1 F4 87.8(3) . . ?
F6 P1 F5 89.8(3) . . ?
F3 P1 F5 89.8(3) . . ?
F4 P1 F5 90.1(3) . . ?
F6 P1 F1 90.1(3) . . ?
F3 P1 F1 178.3(3) . . ?
F4 P1 F1 92.5(3) . . ?
F5 P1 F1 88.5(3) . . ?
F6 P1 F2 88.9(3) . . ?
F3 P1 F2 91.5(3) . . ?
F4 P1 F2 91.3(3) . . ?
F5 P1 F2 178.1(3) . . ?
F1 P1 F2 90.2(3) . . ?
F9 P2 F11 91.4(3) . . ?
F9 P2 F7 89.7(3) . . ?
F11 P2 F7 89.9(2) . . ?
F9 P2 F8 89.1(3) . . ?
F11 P2 F8 178.3(3) . . ?
F7 P2 F8 88.4(2) . . ?
F9 P2 F10 91.1(3) . . ?
F11 P2 F10 89.2(3) . . ?
F7 P2 F10 178.8(3) . . ?
F8 P2 F10 92.5(3) . . ?
F9 P2 F12 177.9(3) . . ?
F11 P2 F12 89.8(3) . . ?
F7 P2 F12 88.5(3) . . ?
F8 P2 F12 89.8(3) . . ?
F10 P2 F12 90.7(3) . . ?
F17 P3 F15 90.1(3) . . ?
F17 P3 F16 89.4(3) . . ?
F15 P3 F16 89.9(3) . . ?
F17 P3 F14 179.6(3) . . ?
F15 P3 F14 90.0(3) . . ?
F16 P3 F14 90.3(2) . . ?
F17 P3 F18 90.1(3) . . ?
F15 P3 F18 179.3(3) . . ?
F16 P3 F18 89.5(2) . . ?
F14 P3 F18 89.7(3) . . ?
F17 P3 F13 91.4(3) . . ?
F15 P3 F13 90.7(2) . . ?
F16 P3 F13 179.0(3) . . ?
F14 P3 F13 88.9(2) . . ?
F18 P3 F13 89.9(2) . . ?
F21 P4 F23 90.3(3) . . ?
F21 P4 F19 90.2(3) . . ?
F23 P4 F19 88.4(3) . . ?
F21 P4 F22 179.4(3) . . ?
F23 P4 F22 89.8(2) . . ?
F19 P4 F22 89.3(2) . . ?
F21 P4 F20 90.9(3) . . ?
F23 P4 F20 178.5(3) . . ?
F19 P4 F20 90.7(2) . . ?
F22 P4 F20 89.1(2) . . ?
F21 P4 F24 91.0(3) . . ?
F23 P4 F24 91.5(3) . . ?
F19 P4 F24 178.9(3) . . ?
F22 P4 F24 89.6(2) . . ?
F20 P4 F24 89.3(3) . . ?
C6 O1 C7 115.3(5) . . ?
C9 O2 C8 108.9(5) . . ?
C10 O3 C11 112.4(5) . . ?
C13 O4 C12 117.5(5) . . ?
C18 O5 C19 116.4(5) . . ?
C20 O6 C21 114.9(6) . . ?
C22 O7 C23 112.6(8) . . ?
C24 O8 C5 118.3(6) . . ?
C38 O9 C41 118.9(4) . . ?
C42 O10 C43 110.9(4) . . ?
C45 O11 C44 114.9(4) . . ?
C47 O12 C46 116.5(4) . . ?
C56 O13 C57 117.7(4) . . ?
C59 O14 C58 114.8(4) . . ?
C61 O15 C60 114.7(5) . . ?
C39 O16 C62 117.2(4) . . ?
C67 O17 C69 117.7(4) . . ?
C70 O18 C71 111.3(5) . . ?
C72 O19 C73 114.9(5) . . ?
C75 O20 C74 117.3(4) . . ?
C80 O21 C81 116.9(4) . . ?
C82 O22 C83 111.4(4) . . ?
C85 O23 C84 113.4(5) . . ?
C68 O24 C86 117.6(4) . . ?
C92 O25 C97 119.2(5) . . ?
C98 O26 C99 115.7(5) . . ?
C101 O27 C100 111.1(5) . . ?
C103 O28 C102 116.0(5) . . ?
C119 O29 C118 123.3(8) . . ?
C91 O32 C124 115.1(5) . . ?
C129 N1 C125 119.9(5) . . ?
C129 N1 C136 117.6(5) . . ?
C125 N1 C136 122.3(5) . . ?
C134 N2 C130 119.1(5) . . ?
C134 N2 C135 121.4(5) . . ?
C130 N2 C135 119.5(5) . . ?
C141 N3 C137 121.3(5) . . ?
C141 N3 C148 118.9(5) . . ?
C137 N3 C148 119.8(5) . . ?
C142 N4 C146 119.6(6) . . ?
C142 N4 C147 117.7(6) . . ?
C146 N4 C147 122.7(6) . . ?
C2 C1 C6 119.4(5) . . ?
C2 C1 H1 120.3 . . ?
C6 C1 H1 120.3 . . ?
C1 C2 C3 120.7(5) . . ?
C1 C2 C33 124.8(5) . . ?
C3 C2 C33 114.4(5) . . ?
C2 C3 C4 120.8(5) . . ?
C2 C3 C26 113.4(5) . . ?
C4 C3 C26 125.8(5) . . ?
C5 C4 C3 116.5(5) . . ?
C5 C4 H4 121.8 . . ?
C3 C4 H4 121.8 . . ?
C4 C5 O8 124.7(6) . . ?
C4 C5 C6 121.8(6) . . ?
O8 C5 C6 112.9(5) . . ?
C1 C6 O1 126.0(5) . . ?
C1 C6 C5 120.7(5) . . ?
O1 C6 C5 113.3(5) . . ?
O1 C7 C8 104.1(5) . . ?
O1 C7 H7A 110.9 . . ?
C8 C7 H7A 110.9 . . ?
O1 C7 H7B 110.9 . . ?
C8 C7 H7B 110.9 . . ?
H7A C7 H7B 109.0 . . ?
O2 C8 C7 108.0(5) . . ?
O2 C8 H8B 110.1 . . ?
C7 C8 H8B 110.1 . . ?
O2 C8 H8A 110.1 . . ?
C7 C8 H8A 110.1 . . ?
H8B C8 H8A 108.4 . . ?
O2 C9 C10 107.0(5) . . ?
O2 C9 H9A 110.3 . . ?
C10 C9 H9A 110.3 . . ?
O2 C9 H9B 110.3 . . ?
C10 C9 H9B 110.3 . . ?
H9A C9 H9B 108.6 . . ?
O3 C10 C9 106.5(5) . . ?
O3 C10 H10L 110.4 . . ?
C9 C10 H10L 110.4 . . ?
O3 C10 H10K 110.4 . . ?
C9 C10 H10K 110.4 . . ?
H10L C10 H10K 108.6 . . ?
O3 C11 C12 113.6(5) . . ?
O3 C11 H11I 108.8 . . ?
C12 C11 H11I 108.8 . . ?
O3 C11 H11J 108.8 . . ?
C12 C11 H11J 108.8 . . ?
H11I C11 H11J 107.7 . . ?
O4 C12 C11 108.2(5) . . ?
O4 C12 H12I 110.1 . . ?
C11 C12 H12I 110.1 . . ?
O4 C12 H12J 110.1 . . ?
C11 C12 H12J 110.1 . . ?
H12I C12 H12J 108.4 . . ?
C14 C13 O4 126.7(6) . . ?
C14 C13 C18 118.9(5) . . ?
O4 C13 C18 114.2(5) . . ?
C13 C14 C15 121.9(6) . . ?
C13 C14 H14 119.1 . . ?
C15 C14 H14 119.1 . . ?
C52 C15 C14 119.7(5) . . ?
C52 C15 C16 122.3(5) . . ?
C14 C15 C16 118.0(5) . . ?
C17 C16 C50 122.2(5) . . ?
C17 C16 C15 119.5(5) . . ?
C50 C16 C15 118.3(5) . . ?
C18 C17 C16 121.9(6) . . ?
C18 C17 H17 119.1 . . ?
C16 C17 H17 119.1 . . ?
C17 C18 O5 127.1(6) . . ?
C17 C18 C13 119.3(6) . . ?
O5 C18 C13 113.6(5) . . ?
O5 C19 C20 103.6(5) . . ?
O5 C19 H19B 111.0 . . ?
C20 C19 H19B 111.0 . . ?
O5 C19 H19A 111.0 . . ?
C20 C19 H19A 111.0 . . ?
H19B C19 H19A 109.0 . . ?
O6 C20 C19 111.4(6) . . ?
O6 C20 H20A 109.3 . . ?
C19 C20 H20A 109.3 . . ?
O6 C20 H20B 109.3 . . ?
C19 C20 H20B 109.3 . . ?
H20A C20 H20B 108.0 . . ?
O6 C21 C22 107.8(7) . . ?
O6 C21 H21B 110.1 . . ?
C22 C21 H21B 110.1 . . ?
O6 C21 H21A 110.1 . . ?
C22 C21 H21A 110.1 . . ?
H21B C21 H21A 108.5 . . ?
O7 C22 C21 109.0(7) . . ?
O7 C22 H22A 109.9 . . ?
C21 C22 H22A 109.9 . . ?
O7 C22 H22B 109.9 . . ?
C21 C22 H22B 109.9 . . ?
H22A C22 H22B 108.3 . . ?
O7 C23 C24 113.3(9) . . ?
O7 C23 H23B 108.9 . . ?
C24 C23 H23B 108.9 . . ?
O7 C23 H23A 108.9 . . ?
C24 C23 H23A 108.9 . . ?
H23B C23 H23A 107.7 . . ?
O8 C24 C23 106.2(8) . . ?
O8 C24 H24B 110.5 . . ?
C23 C24 H24B 110.5 . . ?
O8 C24 H24A 110.5 . . ?
C23 C24 H24A 110.5 . . ?
H24B C24 H24A 108.7 . . ?
C26 C25 H25B 109.5 . . ?
C26 C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C26 C25 H25A 109.5 . . ?
H25B C25 H25A 109.5 . . ?
H25C C25 H25A 109.5 . . ?
C25 C26 C27 114.9(5) . . ?
C25 C26 C3 113.4(5) . . ?
C27 C26 C3 105.9(4) . . ?
C25 C26 C36 112.7(5) . . ?
C27 C26 C36 106.0(4) . . ?
C3 C26 C36 102.8(5) . . ?
C28 C27 C32 119.7(6) . . ?
C28 C27 C26 126.7(5) . . ?
C32 C27 C26 113.6(5) . . ?
C27 C28 C29 120.1(6) . . ?
C27 C28 H28 120.0 . . ?
C29 C28 H28 120.0 . . ?
C30 C29 C28 119.3(6) . . ?
C30 C29 H29 120.3 . . ?
C28 C29 H29 120.3 . . ?
C31 C30 C29 119.8(6) . . ?
C31 C30 H30 120.1 . . ?
C29 C30 H30 120.1 . . ?
C32 C31 C30 121.8(6) . . ?
C32 C31 H31 119.1 . . ?
C30 C31 H31 119.1 . . ?
C31 C32 C27 119.3(6) . . ?
C31 C32 C33 127.1(5) . . ?
C27 C32 C33 113.4(5) . . ?
C32 C33 C2 106.4(5) . . ?
C32 C33 C34 115.4(5) . . ?
C2 C33 C34 112.7(5) . . ?
C32 C33 C35 105.0(4) . . ?
C2 C33 C35 103.2(5) . . ?
C34 C33 C35 113.1(5) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34C C34 H34B 109.5 . . ?
C40 C35 C36 121.2(5) . . ?
C40 C35 C33 125.1(5) . . ?
C36 C35 C33 113.5(5) . . ?
C35 C36 C37 119.7(5) . . ?
C35 C36 C26 113.9(5) . . ?
C37 C36 C26 126.3(5) . . ?
C38 C37 C36 118.2(5) . . ?
C38 C37 H37 120.9 . . ?
C36 C37 H37 120.9 . . ?
C37 C38 O9 124.5(5) . . ?
C37 C38 C39 122.0(5) . . ?
O9 C38 C39 113.5(5) . . ?
O16 C39 C40 125.2(4) . . ?
O16 C39 C38 115.2(4) . . ?
C40 C39 C38 119.5(5) . . ?
C35 C40 C39 119.3(5) . . ?
C35 C40 H40 120.4 . . ?
C39 C40 H40 120.4 . . ?
O9 C41 C42 106.6(4) . . ?
O9 C41 H41B 110.4 . . ?
C42 C41 H41B 110.4 . . ?
O9 C41 H41A 110.4 . . ?
C42 C41 H41A 110.4 . . ?
H41B C41 H41A 108.6 . . ?
O10 C42 C41 110.0(4) . . ?
O10 C42 H42A 109.7 . . ?
C41 C42 H42A 109.7 . . ?
O10 C42 H42B 109.7 . . ?
C41 C42 H42B 109.7 . . ?
H42A C42 H42B 108.2 . . ?
O10 C43 C44 109.4(4) . . ?
O10 C43 H43B 109.8 . . ?
C44 C43 H43B 109.8 . . ?
O10 C43 H43A 109.8 . . ?
C44 C43 H43A 109.8 . . ?
H43B C43 H43A 108.2 . . ?
O11 C44 C43 106.9(4) . . ?
O11 C44 H44B 110.3 . . ?
C43 C44 H44B 110.3 . . ?
O11 C44 H44A 110.3 . . ?
C43 C44 H44A 110.3 . . ?
H44B C44 H44A 108.6 . . ?
O11 C45 C46 112.2(5) . . ?
O11 C45 H45B 109.2 . . ?
C46 C45 H45B 109.2 . . ?
O11 C45 H45A 109.2 . . ?
C46 C45 H45A 109.2 . . ?
H45B C45 H45A 107.9 . . ?
O12 C46 C45 108.4(5) . . ?
O12 C46 H46A 110.0 . . ?
C45 C46 H46A 110.0 . . ?
O12 C46 H46B 110.0 . . ?
C45 C46 H46B 110.0 . . ?
H46A C46 H46B 108.4 . . ?
C48 C47 O12 125.6(5) . . ?
C48 C47 C56 120.4(5) . . ?
O12 C47 C56 113.8(5) . . ?
C47 C48 C49 121.9(5) . . ?
C47 C48 H48 119.1 . . ?
C49 C48 H48 119.1 . . ?
C50 C49 C54 119.4(5) . . ?
C50 C49 C48 122.5(5) . . ?
C54 C49 C48 118.1(5) . . ?
C49 C50 C16 120.9(5) . . ?
C49 C50 C51 118.9(5) . . ?
C16 C50 C51 120.2(5) . . ?
C50 C51 H51C 109.5 . . ?
C50 C51 H51B 109.5 . . ?
H51C C51 H51B 109.5 . . ?
C50 C51 H51A 109.5 . . ?
H51C C51 H51A 109.5 . . ?
H51B C51 H51A 109.5 . . ?
C15 C52 C54 118.2(5) . . ?
C15 C52 C53 125.1(5) . . ?
C54 C52 C53 116.5(5) . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C54 C55 122.4(5) . . ?
C52 C54 C49 120.5(5) . . ?
C55 C54 C49 117.0(5) . . ?
C56 C55 C54 123.8(5) . . ?
C56 C55 H55 118.1 . . ?
C54 C55 H55 118.1 . . ?
C55 C56 O13 127.2(5) . . ?
C55 C56 C47 118.7(5) . . ?
O13 C56 C47 114.1(5) . . ?
O13 C57 C58 108.1(5) . . ?
O13 C57 H57B 110.1 . . ?
C58 C57 H57B 110.1 . . ?
O13 C57 H57A 110.1 . . ?
C58 C57 H57A 110.1 . . ?
H57B C57 H57A 108.4 . . ?
O14 C58 C57 105.8(5) . . ?
O14 C58 H58B 110.6 . . ?
C57 C58 H58B 110.6 . . ?
O14 C58 H58A 110.6 . . ?
C57 C58 H58A 110.6 . . ?
H58B C58 H58A 108.7 . . ?
O14 C59 C60 108.3(5) . . ?
O14 C59 H59A 110.0 . . ?
C60 C59 H59A 110.0 . . ?
O14 C59 H59B 110.0 . . ?
C60 C59 H59B 110.0 . . ?
H59A C59 H59B 108.4 . . ?
O15 C60 C59 113.9(5) . . ?
O15 C60 H60B 108.8 . . ?
C59 C60 H60B 108.8 . . ?
O15 C60 H60A 108.8 . . ?
C59 C60 H60A 108.8 . . ?
H60B C60 H60A 107.7 . . ?
O15 C61 C62 114.1(5) . . ?
O15 C61 H61B 108.7 . . ?
C62 C61 H61B 108.7 . . ?
O15 C61 H61A 108.7 . . ?
C62 C61 H61A 108.7 . . ?
H61B C61 H61A 107.6 . . ?
O16 C62 C61 106.9(4) . . ?
O16 C62 H62A 110.3 . . ?
C61 C62 H62A 110.3 . . ?
O16 C62 H62B 110.3 . . ?
C61 C62 H62B 110.3 . . ?
H62A C62 H62B 108.6 . . ?
C68 C63 C64 122.2(5) . . ?
C68 C63 H63 118.9 . . ?
C64 C63 H63 118.9 . . ?
C65 C64 C63 118.4(5) . . ?
C65 C64 C88 120.0(5) . . ?
C63 C64 C88 121.6(5) . . ?
C95 C65 C64 119.8(5) . . ?
C95 C65 C66 121.9(5) . . ?
C64 C65 C66 118.3(5) . . ?
C67 C66 C65 120.6(5) . . ?
C67 C66 H66 119.7 . . ?
C65 C66 H66 119.7 . . ?
O17 C67 C66 125.3(5) . . ?
O17 C67 C68 115.3(5) . . ?
C66 C67 C68 119.4(5) . . ?
C63 C68 O24 126.4(5) . . ?
C63 C68 C67 120.3(5) . . ?
O24 C68 C67 113.2(5) . . ?
O17 C69 C70 107.5(5) . . ?
O17 C69 H69A 110.2 . . ?
C70 C69 H69A 110.2 . . ?
O17 C69 H69B 110.2 . . ?
C70 C69 H69B 110.2 . . ?
H69A C69 H69B 108.5 . . ?
O18 C70 C69 107.4(6) . . ?
O18 C70 H70B 110.2 . . ?
C69 C70 H70B 110.2 . . ?
O18 C70 H70A 110.2 . . ?
C69 C70 H70A 110.2 . . ?
H70B C70 H70A 108.5 . . ?
O18 C71 C72 106.6(6) . . ?
O18 C71 H71A 110.4 . . ?
C72 C71 H71A 110.4 . . ?
O18 C71 H71B 110.4 . . ?
C72 C71 H71B 110.4 . . ?
H71A C71 H71B 108.6 . . ?
O19 C72 C71 108.1(5) . . ?
O19 C72 H72B 110.1 . . ?
C71 C72 H72B 110.1 . . ?
O19 C72 H72A 110.1 . . ?
C71 C72 H72A 110.1 . . ?
H72B C72 H72A 108.4 . . ?
O19 C73 C74 111.1(5) . . ?
O19 C73 H73A 109.4 . . ?
C74 C73 H73A 109.4 . . ?
O19 C73 H73B 109.4 . . ?
C74 C73 H73B 109.4 . . ?
H73A C73 H73B 108.0 . . ?
O20 C74 C73 106.1(4) . . ?
O20 C74 H74A 110.5 . . ?
C73 C74 H74A 110.5 . . ?
O20 C74 H74B 110.5 . . ?
C73 C74 H74B 110.5 . . ?
H74A C74 H74B 108.7 . . ?
O20 C75 C76 126.8(5) . . ?
O20 C75 C80 115.3(5) . . ?
C76 C75 C80 117.8(5) . . ?
C77 C76 C75 121.3(5) . . ?
C77 C76 H76 119.3 . . ?
C75 C76 H76 119.3 . . ?
C76 C77 C78 120.7(5) . . ?
C76 C77 C106 126.1(5) . . ?
C78 C77 C106 113.2(4) . . ?
C79 C78 C77 120.5(5) . . ?
C79 C78 C114 124.2(5) . . ?
C77 C78 C114 115.3(5) . . ?
C78 C79 C80 120.1(5) . . ?
C78 C79 H79 120.0 . . ?
C80 C79 H79 120.0 . . ?
O21 C80 C79 126.7(5) . . ?
O21 C80 C75 113.8(5) . . ?
C79 C80 C75 119.5(5) . . ?
O21 C81 C82 108.0(5) . . ?
O21 C81 H81B 110.1 . . ?
C82 C81 H81B 110.1 . . ?
O21 C81 H81A 110.1 . . ?
C82 C81 H81A 110.1 . . ?
H81B C81 H81A 108.4 . . ?
O22 C82 C81 110.4(5) . . ?
O22 C82 H82A 109.6 . . ?
C81 C82 H82A 109.6 . . ?
O22 C82 H82B 109.6 . . ?
C81 C82 H82B 109.6 . . ?
H82A C82 H82B 108.1 . . ?
O22 C83 C84 108.5(5) . . ?
O22 C83 H83B 110.0 . . ?
C84 C83 H83B 110.0 . . ?
O22 C83 H83A 110.0 . . ?
C84 C83 H83A 110.0 . . ?
H83B C83 H83A 108.4 . . ?
O23 C84 C83 107.7(5) . . ?
O23 C84 H84B 110.2 . . ?
C83 C84 H84B 110.2 . . ?
O23 C84 H84A 110.2 . . ?
C83 C84 H84A 110.2 . . ?
H84B C84 H84A 108.5 . . ?
O23 C85 C86 113.5(5) . . ?
O23 C85 H85B 108.9 . . ?
C86 C85 H85B 108.9 . . ?
O23 C85 H85A 108.9 . . ?
C86 C85 H85A 108.9 . . ?
H85B C85 H85A 107.7 . . ?
O24 C86 C85 108.7(5) . . ?
O24 C86 H86B 109.9 . . ?
C85 C86 H86B 109.9 . . ?
O24 C86 H86A 109.9 . . ?
C85 C86 H86A 109.9 . . ?
H86B C86 H86A 108.3 . . ?
C88 C87 H87A 109.5 . . ?
C88 C87 H87B 109.5 . . ?
H87A C87 H87B 109.5 . . ?
C88 C87 H87C 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C89 C88 C64 119.1(5) . . ?
C89 C88 C87 120.8(5) . . ?
C64 C88 C87 120.1(5) . . ?
C88 C89 C90 121.1(5) . . ?
C88 C89 C94 119.8(5) . . ?
C90 C89 C94 119.1(5) . . ?
C91 C90 C89 122.5(6) . . ?
C91 C90 H90 118.7 . . ?
C89 C90 H90 118.7 . . ?
O32 C91 C90 127.2(6) . . ?
O32 C91 C92 114.1(5) . . ?
C90 C91 C92 118.5(6) . . ?
O25 C92 C93 125.4(5) . . ?
O25 C92 C91 114.2(5) . . ?
C93 C92 C91 120.1(5) . . ?
C92 C93 C94 122.9(6) . . ?
C92 C93 H93 118.6 . . ?
C94 C93 H93 118.6 . . ?
C95 C94 C93 122.1(5) . . ?
C95 C94 C89 121.2(5) . . ?
C93 C94 C89 116.7(5) . . ?
C94 C95 C65 119.3(5) . . ?
C94 C95 C96 120.0(5) . . ?
C65 C95 C96 120.7(5) . . ?
C95 C96 H96C 109.5 . . ?
C95 C96 H96B 109.5 . . ?
H96C C96 H96B 109.5 . . ?
C95 C96 H96A 109.5 . . ?
H96C C96 H96A 109.5 . . ?
H96B C96 H96A 109.5 . . ?
O25 C97 C98 108.6(5) . . ?
O25 C97 H97B 110.0 . . ?
C98 C97 H97B 110.0 . . ?
O25 C97 H97A 110.0 . . ?
C98 C97 H97A 110.0 . . ?
H97B C97 H97A 108.4 . . ?
O26 C98 C97 112.9(5) . . ?
O26 C98 H98A 109.0 . . ?
C97 C98 H98A 109.0 . . ?
O26 C98 H98B 109.0 . . ?
C97 C98 H98B 109.0 . . ?
H98A C98 H98B 107.8 . . ?
O26 C99 C100 108.1(6) . . ?
O26 C99 H99B 110.1 . . ?
C100 C99 H99B 110.1 . . ?
O26 C99 H99A 110.1 . . ?
C100 C99 H99A 110.1 . . ?
H99B C99 H99A 108.4 . . ?
O27 C100 C99 110.0(5) . . ?
O27 C100 H10A 109.7 . . ?
C99 C100 H10A 109.7 . . ?
O27 C100 H10B 109.7 . . ?
C99 C100 H10B 109.7 . . ?
H10A C100 H10B 108.2 . . ?
O27 C101 C102 110.1(6) . . ?
O27 C101 H10D 109.6 . . ?
C102 C101 H10D 109.6 . . ?
O27 C101 H10C 109.6 . . ?
C102 C101 H10C 109.6 . . ?
H10D C101 H10C 108.2 . . ?
O28 C102 C101 106.3(6) . . ?
O28 C102 H10F 110.5 . . ?
C101 C102 H10F 110.5 . . ?
O28 C102 H10E 110.5 . . ?
C101 C102 H10E 110.5 . . ?
H10F C102 H10E 108.7 . . ?
C118 C103 O28 115.0(6) . . ?
C118 C103 C104 120.3(6) . . ?
O28 C103 C104 124.7(6) . . ?
C103 C104 C105 118.2(6) . . ?
C103 C104 H10 120.9 . . ?
C105 C104 H10 120.9 . . ?
C116 C105 C104 120.1(6) . . ?
C116 C105 C106 114.8(5) . . ?
C104 C105 C106 124.9(5) . . ?
C108 C106 C107 115.2(5) . . ?
C108 C106 C105 106.5(5) . . ?
C107 C106 C105 114.4(5) . . ?
C108 C106 C77 104.6(4) . . ?
C107 C106 C77 112.1(5) . . ?
C105 C106 C77 103.0(5) . . ?
C106 C107 H10H 109.5 . . ?
C106 C107 H10I 109.5 . . ?
H10H C107 H10I 109.5 . . ?
C106 C107 H10G 109.5 . . ?
H10H C107 H10G 109.5 . . ?
H10I C107 H10G 109.5 . . ?
C109 C108 C113 118.9(6) . . ?
C109 C108 C106 127.8(6) . . ?
C113 C108 C106 113.3(5) . . ?
C108 C109 C110 118.8(6) . . ?
C108 C109 H10J 120.6 . . ?
C110 C109 H10J 120.6 . . ?
C111 C110 C109 123.5(7) . . ?
C111 C110 H11 118.3 . . ?
C109 C110 H11 118.3 . . ?
C110 C111 C112 119.5(7) . . ?
C110 C111 H11A 120.3 . . ?
C112 C111 H11A 120.3 . . ?
C111 C112 C113 119.9(6) . . ?
C111 C112 H11B 120.1 . . ?
C113 C112 H11B 120.1 . . ?
C112 C113 C108 119.3(6) . . ?
C112 C113 C114 126.2(5) . . ?
C108 C113 C114 114.4(5) . . ?
C115 C114 C78 114.7(5) . . ?
C115 C114 C113 114.2(5) . . ?
C78 C114 C113 105.7(5) . . ?
C115 C114 C116 114.9(5) . . ?
C78 C114 C116 103.6(4) . . ?
C113 C114 C116 102.4(5) . . ?
C114 C115 H11C 109.5 . . ?
C114 C115 H11E 109.5 . . ?
H11C C115 H11E 109.5 . . ?
C114 C115 H11D 109.5 . . ?
H11C C115 H11D 109.5 . . ?
H11E C115 H11D 109.5 . . ?
C105 C116 C117 121.1(6) . . ?
C105 C116 C114 114.4(5) . . ?
C117 C116 C114 124.5(5) . . ?
C118 C117 C116 118.6(6) . . ?
C118 C117 H11F 120.7 . . ?
C116 C117 H11F 120.7 . . ?
O29 C118 C117 124.8(6) . . ?
O29 C118 C103 113.4(6) . . ?
C117 C118 C103 121.5(6) . . ?
C123 C124 O32 110.5(8) . . ?
C126 C125 N1 122.8(5) . . ?
C126 C125 H12 118.6 . . ?
N1 C125 H12 118.6 . . ?
C125 C126 C127 117.7(5) . . ?
C125 C126 H12K 121.1 . . ?
C127 C126 H12K 121.1 . . ?
C128 C127 C126 121.2(5) . . ?
C128 C127 H12L 119.4 . . ?
C126 C127 H12L 119.4 . . ?
C127 C128 C129 118.0(5) . . ?
C127 C128 H12M 121.0 . . ?
C129 C128 H12M 121.0 . . ?
N1 C129 C128 120.4(5) . . ?
N1 C129 C130 118.0(5) . . ?
C128 C129 C130 121.6(5) . . ?
C131 C130 N2 120.3(5) . . ?
C131 C130 C129 122.7(5) . . ?
N2 C130 C129 116.9(5) . . ?
C130 C131 C132 121.2(6) . . ?
C130 C131 H13 119.4 . . ?
C132 C131 H13 119.4 . . ?
C131 C132 C133 118.0(7) . . ?
C131 C132 H13A 121.0 . . ?
C133 C132 H13A 121.0 . . ?
C132 C133 C134 118.6(7) . . ?
C132 C133 H13B 120.7 . . ?
C134 C133 H13B 120.7 . . ?
N2 C134 C133 122.7(6) . . ?
N2 C134 H13C 118.7 . . ?
C133 C134 H13C 118.7 . . ?
C136 C135 N2 109.5(5) . . ?
C136 C135 H13D 109.8 . . ?
N2 C135 H13D 109.8 . . ?
C136 C135 H13E 109.8 . . ?
N2 C135 H13E 109.8 . . ?
H13D C135 H13E 108.2 . . ?
C135 C136 N1 107.3(5) . . ?
C135 C136 H13G 110.2 . . ?
N1 C136 H13G 110.2 . . ?
C135 C136 H13F 110.2 . . ?
N1 C136 H13F 110.2 . . ?
H13G C136 H13F 108.5 . . ?
C138 C137 N3 120.5(6) . . ?
C138 C137 H13H 119.7 . . ?
N3 C137 H13H 119.7 . . ?
C137 C138 C139 121.1(6) . . ?
C137 C138 H13I 119.4 . . ?
C139 C138 H13I 119.4 . . ?
C140 C139 C138 116.0(6) . . ?
C140 C139 H13J 122.0 . . ?
C138 C139 H13J 122.0 . . ?
C141 C140 C139 121.8(6) . . ?
C141 C140 H14A 119.1 . . ?
C139 C140 H14A 119.1 . . ?
N3 C141 C140 119.1(5) . . ?
N3 C141 C142 117.6(5) . . ?
C140 C141 C142 123.3(5) . . ?
N4 C142 C143 120.3(6) . . ?
N4 C142 C141 119.7(5) . . ?
C143 C142 C141 120.0(5) . . ?
C144 C143 C142 117.8(6) . . ?
C144 C143 H14B 121.1 . . ?
C142 C143 H14B 121.1 . . ?
C143 C144 C145 121.5(6) . . ?
C143 C144 H14C 119.2 . . ?
C145 C144 H14C 119.2 . . ?
C146 C145 C144 118.9(7) . . ?
C146 C145 H14D 120.5 . . ?
C144 C145 H14D 120.5 . . ?
C145 C146 N4 121.6(7) . . ?
C145 C146 H14E 119.2 . . ?
N4 C146 H14E 119.2 . . ?
C148 C147 N4 108.8(6) . . ?
C148 C147 H14F 109.9 . . ?
N4 C147 H14F 109.9 . . ?
C148 C147 H14G 109.9 . . ?
N4 C147 H14G 109.9 . . ?
H14F C147 H14G 108.3 . . ?
N3 C148 C147 111.5(5) . . ?
N3 C148 H14I 109.3 . . ?
C147 C148 H14I 109.3 . . ?
N3 C148 H14H 109.3 . . ?
C147 C148 H14H 109.3 . . ?
H14I C148 H14H 108.0 . . ?
C123 O31 C122 114.8(13) . . ?
O31 C122 C121 157.2(12) . . ?
O31 C122 H12A 97.0 . . ?
C121 C122 H12A 97.0 . . ?
O31 C122 H12B 97.0 . . ?
C121 C122 H12B 97.0 . . ?
H12A C122 H12B 103.5 . . ?
O30 C120 C119 122.4(12) . . ?
O30 C120 H12D 106.7 . . ?
C119 C120 H12D 106.7 . . ?
O30 C120 H12C 106.7 . . ?
C119 C120 H12C 106.7 . . ?
H12D C120 H12C 106.6 . . ?
O31 C123 C124 121.5(12) . . ?
O31 C123 H12F 107.0 . . ?
C124 C123 H12F 107.0 . . ?
O31 C123 H12E 107.0 . . ?
C124 C123 H12E 107.0 . . ?
H12F C123 H12E 106.7 . . ?
O30 C121 C122 111.9(11) . . ?
O30 C121 H12G 109.2 . . ?
C122 C121 H12G 109.2 . . ?
O30 C121 H12H 109.2 . . ?
C122 C121 H12H 109.2 . . ?
H12G C121 H12H 107.9 . . ?
O29 C119 C120 102.3(10) . . ?
O29 C119 H11G 111.3 . . ?
C120 C119 H11G 111.3 . . ?
O29 C119 H11H 111.3 . . ?
C120 C119 H11H 111.3 . . ?
H11G C119 H11H 109.2 . . ?
C121 O30 C120 112.2(11) . . ?

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 0.9(9) . . . . ?
C6 C1 C2 C33 177.0(6) . . . . ?
C1 C2 C3 C4 -4.1(9) . . . . ?
C33 C2 C3 C4 179.5(5) . . . . ?
C1 C2 C3 C26 175.8(6) . . . . ?
C33 C2 C3 C26 -0.7(8) . . . . ?
C2 C3 C4 C5 2.6(9) . . . . ?
C26 C3 C4 C5 -177.2(6) . . . . ?
C3 C4 C5 O8 172.3(6) . . . . ?
C3 C4 C5 C6 1.9(10) . . . . ?
C24 O8 C5 C4 -1.2(11) . . . . ?
C24 O8 C5 C6 169.9(7) . . . . ?
C2 C1 C6 O1 -178.9(6) . . . . ?
C2 C1 C6 C5 3.6(10) . . . . ?
C7 O1 C6 C1 12.3(9) . . . . ?
C7 O1 C6 C5 -170.1(5) . . . . ?
C4 C5 C6 C1 -5.1(10) . . . . ?
O8 C5 C6 C1 -176.6(6) . . . . ?
C4 C5 C6 O1 177.2(6) . . . . ?
O8 C5 C6 O1 5.7(8) . . . . ?
C6 O1 C7 C8 179.4(5) . . . . ?
C9 O2 C8 C7 -175.5(5) . . . . ?
O1 C7 C8 O2 75.0(6) . . . . ?
C8 O2 C9 C10 -173.9(5) . . . . ?
C11 O3 C10 C9 -169.8(5) . . . . ?
O2 C9 C10 O3 71.8(6) . . . . ?
C10 O3 C11 C12 81.9(7) . . . . ?
C13 O4 C12 C11 179.1(5) . . . . ?
O3 C11 C12 O4 -79.1(7) . . . . ?
C12 O4 C13 C14 -1.3(10) . . . . ?
C12 O4 C13 C18 -176.1(5) . . . . ?
O4 C13 C14 C15 179.9(6) . . . . ?
C18 C13 C14 C15 -5.6(10) . . . . ?
C13 C14 C15 C52 179.0(6) . . . . ?
C13 C14 C15 C16 -0.4(9) . . . . ?
C52 C15 C16 C17 -175.5(6) . . . . ?
C14 C15 C16 C17 3.9(9) . . . . ?
C52 C15 C16 C50 2.8(9) . . . . ?
C14 C15 C16 C50 -177.8(6) . . . . ?
C50 C16 C17 C18 -179.2(6) . . . . ?
C15 C16 C17 C18 -1.1(10) . . . . ?
C16 C17 C18 O5 174.8(6) . . . . ?
C16 C17 C18 C13 -5.0(10) . . . . ?
C19 O5 C18 C17 -2.3(10) . . . . ?
C19 O5 C18 C13 177.6(6) . . . . ?
C14 C13 C18 C17 8.4(10) . . . . ?
O4 C13 C18 C17 -176.4(6) . . . . ?
C14 C13 C18 O5 -171.5(6) . . . . ?
O4 C13 C18 O5 3.7(8) . . . . ?
C18 O5 C19 C20 -158.3(6) . . . . ?
C21 O6 C20 C19 173.7(6) . . . . ?
O5 C19 C20 O6 70.4(8) . . . . ?
C20 O6 C21 C22 -161.3(7) . . . . ?
C23 O7 C22 C21 172.6(7) . . . . ?
O6 C21 C22 O7 67.9(8) . . . . ?
C22 O7 C23 C24 103.7(10) . . . . ?
C5 O8 C24 C23 -171.5(7) . . . . ?
O7 C23 C24 O8 -64.5(11) . . . . ?
C2 C3 C26 C25 178.7(5) . . . . ?
C4 C3 C26 C25 -1.4(9) . . . . ?
C2 C3 C26 C27 -54.4(6) . . . . ?
C4 C3 C26 C27 125.5(6) . . . . ?
C2 C3 C26 C36 56.7(6) . . . . ?
C4 C3 C26 C36 -123.4(6) . . . . ?
C25 C26 C27 C28 2.9(8) . . . . ?
C3 C26 C27 C28 -123.2(6) . . . . ?
C36 C26 C27 C28 128.0(6) . . . . ?
C25 C26 C27 C32 -177.7(5) . . . . ?
C3 C26 C27 C32 56.2(6) . . . . ?
C36 C26 C27 C32 -52.6(6) . . . . ?
C32 C27 C28 C29 0.2(8) . . . . ?
C26 C27 C28 C29 179.6(5) . . . . ?
C27 C28 C29 C30 -1.2(8) . . . . ?
C28 C29 C30 C31 1.5(8) . . . . ?
C29 C30 C31 C32 -0.8(9) . . . . ?
C30 C31 C32 C27 -0.1(8) . . . . ?
C30 C31 C32 C33 -175.8(5) . . . . ?
C28 C27 C32 C31 0.4(8) . . . . ?
C26 C27 C32 C31 -179.0(5) . . . . ?
C28 C27 C32 C33 176.6(5) . . . . ?
C26 C27 C32 C33 -2.8(6) . . . . ?
C31 C32 C33 C2 123.9(6) . . . . ?
C27 C32 C33 C2 -51.9(6) . . . . ?
C31 C32 C33 C34 -1.9(8) . . . . ?
C27 C32 C33 C34 -177.8(4) . . . . ?
C31 C32 C33 C35 -127.1(6) . . . . ?
C27 C32 C33 C35 57.0(6) . . . . ?
C1 C2 C33 C32 -122.1(6) . . . . ?
C3 C2 C33 C32 54.3(6) . . . . ?
C1 C2 C33 C34 5.4(9) . . . . ?
C3 C2 C33 C34 -178.3(5) . . . . ?
C1 C2 C33 C35 127.8(6) . . . . ?
C3 C2 C33 C35 -55.9(7) . . . . ?
C32 C33 C35 C40 119.8(6) . . . . ?
C2 C33 C35 C40 -129.0(6) . . . . ?
C34 C33 C35 C40 -6.9(8) . . . . ?
C32 C33 C35 C36 -55.5(6) . . . . ?
C2 C33 C35 C36 55.8(6) . . . . ?
C34 C33 C35 C36 177.9(5) . . . . ?
C40 C35 C36 C37 3.6(9) . . . . ?
C33 C35 C36 C37 179.1(5) . . . . ?
C40 C35 C36 C26 -175.2(5) . . . . ?
C33 C35 C36 C26 0.2(7) . . . . ?
C25 C26 C36 C35 -179.2(5) . . . . ?
C27 C26 C36 C35 54.3(6) . . . . ?
C3 C26 C36 C35 -56.6(6) . . . . ?
C25 C26 C36 C37 2.1(9) . . . . ?
C27 C26 C36 C37 -124.4(6) . . . . ?
C3 C26 C36 C37 124.6(6) . . . . ?
C35 C36 C37 C38 -2.5(9) . . . . ?
C26 C36 C37 C38 176.2(6) . . . . ?
C36 C37 C38 O9 179.1(5) . . . . ?
C36 C37 C38 C39 0.7(9) . . . . ?
C41 O9 C38 C37 4.0(8) . . . . ?
C41 O9 C38 C39 -177.6(5) . . . . ?
C62 O16 C39 C40 -35.3(8) . . . . ?
C62 O16 C39 C38 147.7(5) . . . . ?
C37 C38 C39 O16 177.2(5) . . . . ?
O9 C38 C39 O16 -1.3(7) . . . . ?
C37 C38 C39 C40 0.0(8) . . . . ?
O9 C38 C39 C40 -178.5(5) . . . . ?
C36 C35 C40 C39 -2.9(9) . . . . ?
C33 C35 C40 C39 -177.8(5) . . . . ?
O16 C39 C40 C35 -175.9(5) . . . . ?
C38 C39 C40 C35 1.0(8) . . . . ?
C38 O9 C41 C42 173.8(5) . . . . ?
C43 O10 C42 C41 -169.7(4) . . . . ?
O9 C41 C42 O10 69.8(6) . . . . ?
C42 O10 C43 C44 -176.5(4) . . . . ?
C45 O11 C44 C43 -175.7(4) . . . . ?
O10 C43 C44 O11 67.5(5) . . . . ?
C44 O11 C45 C46 87.4(6) . . . . ?
C47 O12 C46 C45 170.0(5) . . . . ?
O11 C45 C46 O12 -76.5(6) . . . . ?
C46 O12 C47 C48 1.7(9) . . . . ?
C46 O12 C47 C56 -174.6(5) . . . . ?
O12 C47 C48 C49 -176.2(5) . . . . ?
C56 C47 C48 C49 -0.1(9) . . . . ?
C47 C48 C49 C50 177.1(6) . . . . ?
C47 C48 C49 C54 0.6(9) . . . . ?
C54 C49 C50 C16 2.8(9) . . . . ?
C48 C49 C50 C16 -173.7(6) . . . . ?
C54 C49 C50 C51 -176.4(6) . . . . ?
C48 C49 C50 C51 7.1(9) . . . . ?
C17 C16 C50 C49 172.1(6) . . . . ?
C15 C16 C50 C49 -6.1(9) . . . . ?
C17 C16 C50 C51 -8.7(9) . . . . ?
C15 C16 C50 C51 173.1(6) . . . . ?
C14 C15 C52 C54 -175.6(6) . . . . ?
C16 C15 C52 C54 3.8(9) . . . . ?
C14 C15 C52 C53 -1.3(10) . . . . ?
C16 C15 C52 C53 178.1(6) . . . . ?
C15 C52 C54 C55 176.3(6) . . . . ?
C53 C52 C54 C55 1.5(9) . . . . ?
C15 C52 C54 C49 -7.2(9) . . . . ?
C53 C52 C54 C49 178.1(6) . . . . ?
C50 C49 C54 C52 4.0(9) . . . . ?
C48 C49 C54 C52 -179.4(6) . . . . ?
C50 C49 C54 C55 -179.2(5) . . . . ?
C48 C49 C54 C55 -2.6(8) . . . . ?
C52 C54 C55 C56 -178.6(6) . . . . ?
C49 C54 C55 C56 4.7(9) . . . . ?
C54 C55 C56 O13 174.3(5) . . . . ?
C54 C55 C56 C47 -4.3(9) . . . . ?
C57 O13 C56 C55 -5.7(9) . . . . ?
C57 O13 C56 C47 172.9(5) . . . . ?
C48 C47 C56 C55 1.9(9) . . . . ?
O12 C47 C56 C55 178.4(5) . . . . ?
C48 C47 C56 O13 -176.8(5) . . . . ?
O12 C47 C56 O13 -0.3(7) . . . . ?
C56 O13 C57 C58 -153.7(5) . . . . ?
C59 O14 C58 C57 -166.1(5) . . . . ?
O13 C57 C58 O14 73.5(6) . . . . ?
C58 O14 C59 C60 -170.5(5) . . . . ?
C61 O15 C60 C59 -71.6(6) . . . . ?
O14 C59 C60 O15 87.9(6) . . . . ?
C60 O15 C61 C62 -93.3(6) . . . . ?
C39 O16 C62 C61 -170.4(4) . . . . ?
O15 C61 C62 O16 62.3(7) . . . . ?
C68 C63 C64 C65 -6.7(9) . . . . ?
C68 C63 C64 C88 173.1(6) . . . . ?
C63 C64 C65 C95 -173.2(6) . . . . ?
C88 C64 C65 C95 7.0(9) . . . . ?
C63 C64 C65 C66 6.8(9) . . . . ?
C88 C64 C65 C66 -173.0(6) . . . . ?
C95 C65 C66 C67 -179.7(6) . . . . ?
C64 C65 C66 C67 0.3(9) . . . . ?
C69 O17 C67 C66 -4.5(9) . . . . ?
C69 O17 C67 C68 176.9(5) . . . . ?
C65 C66 C67 O17 173.7(6) . . . . ?
C65 C66 C67 C68 -7.8(9) . . . . ?
C64 C63 C68 O24 -178.6(6) . . . . ?
C64 C63 C68 C67 -0.9(9) . . . . ?
C86 O24 C68 C63 -1.2(9) . . . . ?
C86 O24 C68 C67 -179.0(5) . . . . ?
O17 C67 C68 C63 -173.1(5) . . . . ?
C66 C67 C68 C63 8.2(9) . . . . ?
O17 C67 C68 O24 4.8(8) . . . . ?
C66 C67 C68 O24 -173.8(5) . . . . ?
C67 O17 C69 C70 -163.1(5) . . . . ?
C71 O18 C70 C69 170.3(5) . . . . ?
O17 C69 C70 O18 73.3(6) . . . . ?
C70 O18 C71 C72 -166.3(5) . . . . ?
C73 O19 C72 C71 166.7(5) . . . . ?
O18 C71 C72 O19 64.4(7) . . . . ?
C72 O19 C73 C74 111.1(5) . . . . ?
C75 O20 C74 C73 -174.6(5) . . . . ?
O19 C73 C74 O20 -62.8(6) . . . . ?
C74 O20 C75 C76 -1.5(8) . . . . ?
C74 O20 C75 C80 174.5(5) . . . . ?
O20 C75 C76 C77 175.3(5) . . . . ?
C80 C75 C76 C77 -0.7(8) . . . . ?
C75 C76 C77 C78 0.5(8) . . . . ?
C75 C76 C77 C106 -177.6(5) . . . . ?
C76 C77 C78 C79 0.1(9) . . . . ?
C106 C77 C78 C79 178.4(5) . . . . ?
C76 C77 C78 C114 -177.7(5) . . . . ?
C106 C77 C78 C114 0.7(7) . . . . ?
C77 C78 C79 C80 -0.5(8) . . . . ?
C114 C78 C79 C80 177.1(5) . . . . ?
C81 O21 C80 C79 5.0(8) . . . . ?
C81 O21 C80 C75 -172.8(5) . . . . ?
C78 C79 C80 O21 -177.3(5) . . . . ?
C78 C79 C80 C75 0.3(8) . . . . ?
O20 C75 C80 O21 1.8(7) . . . . ?
C76 C75 C80 O21 178.2(5) . . . . ?
O20 C75 C80 C79 -176.1(5) . . . . ?
C76 C75 C80 C79 0.3(8) . . . . ?
C80 O21 C81 C82 -174.2(5) . . . . ?
C83 O22 C82 C81 -172.0(5) . . . . ?
O21 C81 C82 O22 73.8(6) . . . . ?
C82 O22 C83 C84 -174.9(5) . . . . ?
C85 O23 C84 C83 -173.6(5) . . . . ?
O22 C83 C84 O23 71.0(6) . . . . ?
C84 O23 C85 C86 84.9(6) . . . . ?
C68 O24 C86 C85 177.7(5) . . . . ?
O23 C85 C86 O24 -77.9(6) . . . . ?
C65 C64 C88 C89 0.0(9) . . . . ?
C63 C64 C88 C89 -179.8(6) . . . . ?
C65 C64 C88 C87 178.6(6) . . . . ?
C63 C64 C88 C87 -1.2(9) . . . . ?
C64 C88 C89 C90 175.5(6) . . . . ?
C87 C88 C89 C90 -3.1(9) . . . . ?
C64 C88 C89 C94 -3.4(9) . . . . ?
C87 C88 C89 C94 178.0(6) . . . . ?
C88 C89 C90 C91 -176.8(6) . . . . ?
C94 C89 C90 C91 2.1(9) . . . . ?
C124 O32 C91 C90 -5.0(10) . . . . ?
C124 O32 C91 C92 -179.0(6) . . . . ?
C89 C90 C91 O32 -179.7(6) . . . . ?
C89 C90 C91 C92 -6.0(10) . . . . ?
C97 O25 C92 C93 5.5(9) . . . . ?
C97 O25 C92 C91 -168.1(5) . . . . ?
O32 C91 C92 O25 -5.3(8) . . . . ?
C90 C91 C92 O25 -179.8(6) . . . . ?
O32 C91 C92 C93 -179.2(6) . . . . ?
C90 C91 C92 C93 6.3(10) . . . . ?
O25 C92 C93 C94 -176.0(6) . . . . ?
C91 C92 C93 C94 -2.8(10) . . . . ?
C92 C93 C94 C95 179.4(6) . . . . ?
C92 C93 C94 C89 -1.1(9) . . . . ?
C88 C89 C94 C95 -0.1(9) . . . . ?
C90 C89 C94 C95 -179.1(6) . . . . ?
C88 C89 C94 C93 -179.6(6) . . . . ?
C90 C89 C94 C93 1.5(9) . . . . ?
C93 C94 C95 C65 -173.5(6) . . . . ?
C89 C94 C95 C65 7.1(9) . . . . ?
C93 C94 C95 C96 5.1(9) . . . . ?
C89 C94 C95 C96 -174.3(6) . . . . ?
C64 C65 C95 C94 -10.5(9) . . . . ?
C66 C65 C95 C94 169.5(6) . . . . ?
C64 C65 C95 C96 170.9(6) . . . . ?
C66 C65 C95 C96 -9.1(9) . . . . ?
C92 O25 C97 C98 164.3(5) . . . . ?
C99 O26 C98 C97 88.6(7) . . . . ?
O25 C97 C98 O26 -73.0(7) . . . . ?
C98 O26 C99 C100 -177.6(5) . . . . ?
C101 O27 C100 C99 -172.7(6) . . . . ?
O26 C99 C100 O27 69.0(7) . . . . ?
C100 O27 C101 C102 -174.1(6) . . . . ?
C103 O28 C102 C101 172.7(5) . . . . ?
O27 C101 C102 O28 68.9(8) . . . . ?
C102 O28 C103 C118 -172.2(6) . . . . ?
C102 O28 C103 C104 5.8(10) . . . . ?
C118 C103 C104 C105 -3.1(10) . . . . ?
O28 C103 C104 C105 179.1(6) . . . . ?
C103 C104 C105 C116 0.9(9) . . . . ?
C103 C104 C105 C106 177.6(6) . . . . ?
C116 C105 C106 C108 53.5(7) . . . . ?
C104 C105 C106 C108 -123.4(6) . . . . ?
C116 C105 C106 C107 -178.1(6) . . . . ?
C104 C105 C106 C107 5.0(9) . . . . ?
C116 C105 C106 C77 -56.2(7) . . . . ?
C104 C105 C106 C77 126.9(6) . . . . ?
C76 C77 C106 C108 122.1(6) . . . . ?
C78 C77 C106 C108 -56.1(6) . . . . ?
C76 C77 C106 C107 -3.4(8) . . . . ?
C78 C77 C106 C107 178.4(5) . . . . ?
C76 C77 C106 C105 -126.8(6) . . . . ?
C78 C77 C106 C105 55.0(6) . . . . ?
C107 C106 C108 C109 2.1(8) . . . . ?
C105 C106 C108 C109 130.1(6) . . . . ?
C77 C106 C108 C109 -121.4(6) . . . . ?
C107 C106 C108 C113 -179.7(5) . . . . ?
C105 C106 C108 C113 -51.8(6) . . . . ?
C77 C106 C108 C113 56.7(6) . . . . ?
C113 C108 C109 C110 3.9(8) . . . . ?
C106 C108 C109 C110 -178.1(5) . . . . ?
C108 C109 C110 C111 -2.8(9) . . . . ?
C109 C110 C111 C112 -1.0(10) . . . . ?
C110 C111 C112 C113 3.5(9) . . . . ?
C111 C112 C113 C108 -2.3(8) . . . . ?
C111 C112 C113 C114 -177.8(5) . . . . ?
C109 C108 C113 C112 -1.5(8) . . . . ?
C106 C108 C113 C112 -179.8(5) . . . . ?
C109 C108 C113 C114 174.5(5) . . . . ?
C106 C108 C113 C114 -3.8(6) . . . . ?
C79 C78 C114 C115 1.7(8) . . . . ?
C77 C78 C114 C115 179.3(5) . . . . ?
C79 C78 C114 C113 -125.0(6) . . . . ?
C77 C78 C114 C113 52.6(6) . . . . ?
C79 C78 C114 C116 127.6(6) . . . . ?
C77 C78 C114 C116 -54.7(7) . . . . ?
C112 C113 C114 C115 -2.9(8) . . . . ?
C108 C113 C114 C115 -178.6(5) . . . . ?
C112 C113 C114 C78 124.1(6) . . . . ?
C108 C113 C114 C78 -51.6(6) . . . . ?
C112 C113 C114 C116 -127.7(6) . . . . ?
C108 C113 C114 C116 56.6(6) . . . . ?
C104 C105 C116 C117 -0.3(10) . . . . ?
C106 C105 C116 C117 -177.3(6) . . . . ?
C104 C105 C116 C114 179.2(5) . . . . ?
C106 C105 C116 C114 2.1(8) . . . . ?
C115 C114 C116 C105 179.9(6) . . . . ?
C78 C114 C116 C105 54.0(7) . . . . ?
C113 C114 C116 C105 -55.8(7) . . . . ?
C115 C114 C116 C117 -0.7(9) . . . . ?
C78 C114 C116 C117 -126.5(7) . . . . ?
C113 C114 C116 C117 123.6(7) . . . . ?
C105 C116 C117 C118 1.9(10) . . . . ?
C114 C116 C117 C118 -177.5(6) . . . . ?
C119 O29 C118 C117 -10.9(14) . . . . ?
C119 O29 C118 C103 175.7(10) . . . . ?
C116 C117 C118 O29 -177.1(7) . . . . ?
C116 C117 C118 C103 -4.2(10) . . . . ?
O28 C103 C118 O29 -3.4(9) . . . . ?
C104 C103 C118 O29 178.6(6) . . . . ?
O28 C103 C118 C117 -177.1(6) . . . . ?
C104 C103 C118 C117 4.9(11) . . . . ?
C91 O32 C124 C123 -165.8(9) . . . . ?
C129 N1 C125 C126 0.1(9) . . . . ?
C136 N1 C125 C126 -175.5(6) . . . . ?
N1 C125 C126 C127 0.1(9) . . . . ?
C125 C126 C127 C128 -0.8(9) . . . . ?
C126 C127 C128 C129 1.1(9) . . . . ?
C125 N1 C129 C128 0.2(9) . . . . ?
C136 N1 C129 C128 176.0(5) . . . . ?
C125 N1 C129 C130 179.4(5) . . . . ?
C136 N1 C129 C130 -4.8(8) . . . . ?
C127 C128 C129 N1 -0.8(9) . . . . ?
C127 C128 C129 C130 -180.0(5) . . . . ?
C134 N2 C130 C131 1.8(9) . . . . ?
C135 N2 C130 C131 -179.0(6) . . . . ?
C134 N2 C130 C129 -175.3(6) . . . . ?
C135 N2 C130 C129 3.9(8) . . . . ?
N1 C129 C130 C131 161.1(6) . . . . ?
C128 C129 C130 C131 -19.7(10) . . . . ?
N1 C129 C130 N2 -21.9(8) . . . . ?
C128 C129 C130 N2 157.3(6) . . . . ?
N2 C130 C131 C132 -3.7(11) . . . . ?
C129 C130 C131 C132 173.2(6) . . . . ?
C130 C131 C132 C133 3.9(11) . . . . ?
C131 C132 C133 C134 -2.2(11) . . . . ?
C130 N2 C134 C133 -0.1(10) . . . . ?
C135 N2 C134 C133 -179.3(6) . . . . ?
C132 C133 C134 N2 0.3(11) . . . . ?
C134 N2 C135 C136 -142.1(6) . . . . ?
C130 N2 C135 C136 38.7(7) . . . . ?
N2 C135 C136 N1 -61.8(6) . . . . ?
C129 N1 C136 C135 46.5(7) . . . . ?
C125 N1 C136 C135 -137.8(6) . . . . ?
C141 N3 C137 C138 0.2(10) . . . . ?
C148 N3 C137 C138 -178.4(6) . . . . ?
N3 C137 C138 C139 2.6(10) . . . . ?
C137 C138 C139 C140 -4.8(9) . . . . ?
C138 C139 C140 C141 4.4(9) . . . . ?
C137 N3 C141 C140 -0.6(9) . . . . ?
C148 N3 C141 C140 178.0(6) . . . . ?
C137 N3 C141 C142 -178.8(5) . . . . ?
C148 N3 C141 C142 -0.1(8) . . . . ?
C139 C140 C141 N3 -1.9(9) . . . . ?
C139 C140 C141 C142 176.2(6) . . . . ?
C146 N4 C142 C143 -5.9(10) . . . . ?
C147 N4 C142 C143 174.9(6) . . . . ?
C146 N4 C142 C141 173.5(6) . . . . ?
C147 N4 C142 C141 -5.6(9) . . . . ?
N3 C141 C142 N4 -17.3(8) . . . . ?
C140 C141 C142 N4 164.7(6) . . . . ?
N3 C141 C142 C143 162.2(6) . . . . ?
C140 C141 C142 C143 -15.9(9) . . . . ?
N4 C142 C143 C144 2.2(10) . . . . ?
C141 C142 C143 C144 -177.2(6) . . . . ?
C142 C143 C144 C145 2.9(11) . . . . ?
C143 C144 C145 C146 -4.3(12) . . . . ?
C144 C145 C146 N4 0.5(12) . . . . ?
C142 N4 C146 C145 4.6(11) . . . . ?
C147 N4 C146 C145 -176.3(7) . . . . ?
C142 N4 C147 C148 42.4(8) . . . . ?
C146 N4 C147 C148 -136.7(7) . . . . ?
C141 N3 C148 C147 38.1(8) . . . . ?
C137 N3 C148 C147 -143.2(6) . . . . ?
N4 C147 C148 N3 -57.8(8) . . . . ?
C123 O31 C122 C121 -148(3) . . . . ?
C122 O31 C123 C124 89.0(17) . . . . ?
O32 C124 C123 O31 34.4(19) . . . . ?
O31 C122 C121 O30 -180(3) . . . . ?
C118 O29 C119 C120 -160.5(8) . . . . ?
O30 C120 C119 O29 36.6(18) . . . . ?
C122 C121 O30 C120 -50.0(15) . . . . ?
C119 C120 O30 C121 -92.7(15) . . . . ?

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         1.942
_refine_diff_density_min         -0.563
_refine_diff_density_rms         0.107
# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.011 0.976 0.024 8073 3546 ' '
2 0.019 0.461 0.112 45 15 ' '
3 0.000 0.428 0.250 8 1 ' '
4 -0.019 0.461 0.387 45 11 ' '
5 0.019 0.539 0.612 45 16 ' '
6 0.000 0.572 0.750 8 1 ' '
7 -0.019 0.539 0.888 45 13 ' '
8 0.172 0.292 0.376 35 12 ' '
9 0.172 0.708 0.876 35 10 ' '
10 0.328 0.792 0.124 35 8 ' '
11 0.328 0.208 0.624 35 5 ' '
12 0.481 0.961 0.387 45 11 ' '
13 0.481 0.039 0.888 45 13 ' '
14 0.519 0.961 0.112 45 15 ' '
15 0.519 0.039 0.612 45 16 ' '
16 0.500 0.928 0.250 8 1 ' '
17 0.500 0.072 0.750 8 1 ' '
18 0.672 0.792 0.376 35 12 ' '
19 0.672 0.208 0.876 35 10 ' '
20 0.828 0.292 0.124 35 8 ' '
21 0.828 0.708 0.624 35 5 ' '
_platon_squeeze_details          
;
;
_database_code_depnum_ccdc_archive 'CCDC 979733'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_a

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C86 H102 F12 N4 O17 P2'
_chemical_formula_weight         1753.66

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'
N N 0.0061 0.0033 '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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   12.547(2)
_cell_length_b                   16.146(3)
_cell_length_c                   21.955(4)
_cell_angle_alpha                109.304(4)
_cell_angle_beta                 91.346(3)
_cell_angle_gamma                91.789(3)
_cell_volume                     4192.7(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    13010
_cell_measurement_theta_min      1.3725
_cell_measurement_theta_max      27.4820

_exptl_crystal_description       plate
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.07
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.389
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1840
_exptl_absorpt_coefficient_mu    0.149
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7450
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2008)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_monochromator  Confocal
_diffrn_measurement_device_type  'MM007HF + CCD (Saturn724+)'
_diffrn_measurement_method       'ω scans at fixed χ = 45°'
_diffrn_detector_area_resol_mean 28.5714
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            31625
_diffrn_reflns_av_R_equivalents  0.0567
_diffrn_reflns_av_sigmaI/netI    0.0649
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         0.98
_diffrn_reflns_theta_max         25.00
_reflns_number_total             14622
_reflns_number_gt                12073
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_solution    'SHELX-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELX-97 (Sheldrick, 2008)'
_computing_molecular_graphics    
;
 Mercury: visualization and analysis of crystal structures, C. F. Macrae,
 P. R. Edgington, P. McCabe, E. Pidcock, G. P. Shields, R. Taylor,
 M. Towler and J. van de Streek, J. Appl. Cryst., 39, 453-457, 2006.
;
_computing_publication_material  'SHELX-97 (Sheldrick, 2008)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1221P)²+6.6778P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         14622
_refine_ls_number_parameters     1135
_refine_ls_number_restraints     51
_refine_ls_R_factor_all          0.1187
_refine_ls_R_factor_gt           0.1017
_refine_ls_wR_factor_ref         0.2755
_refine_ls_wR_factor_gt          0.2583
_refine_ls_goodness_of_fit_ref   1.110
_refine_ls_restrained_S_all      1.114
_refine_ls_shift/su_max          0.001
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.38342(10) 0.14017(8) 0.08485(6) 0.0443(3) Uani 1 1 d . . .
P2 P 0.95874(12) 0.77958(11) 0.41879(6) 0.0574(4) Uani 1 1 d . . .
F1 F 0.2570(3) 0.1280(3) 0.08019(17) 0.0801(10) Uani 1 1 d . . .
F2 F 0.3935(4) 0.0432(3) 0.03568(18) 0.0974(13) Uani 1 1 d . . .
F3 F 0.3905(3) 0.1052(3) 0.14408(17) 0.0856(11) Uani 1 1 d . . .
F4 F 0.5082(3) 0.1488(3) 0.0865(2) 0.0953(13) Uani 1 1 d . . .
F5 F 0.3727(3) 0.2361(2) 0.1320(2) 0.0934(12) Uani 1 1 d . . .
F6 F 0.3753(3) 0.1714(3) 0.02335(18) 0.0834(12) Uani 1 1 d . . .
F7 F 0.9129(3) 0.7499(3) 0.4747(2) 0.0964(13) Uani 1 1 d . A .
F8 F 1.0603(10) 0.8066(11) 0.4644(6) 0.103(5) Uani 0.55(2) 1 d PU A 1
F9 F 0.9092(15) 0.8719(9) 0.4486(7) 0.110(5) Uani 0.55(2) 1 d PU A 1
F10 F 0.8608(14) 0.7445(11) 0.3727(9) 0.144(6) Uani 0.55(2) 1 d PU A 1
F11 F 1.0060(16) 0.6872(9) 0.3914(7) 0.146(6) Uani 0.55(2) 1 d PU A 1
F8' F 1.0767(9) 0.7607(12) 0.4298(10) 0.093(5) Uani 0.45(2) 1 d PU A 2
F9' F 0.9748(18) 0.8773(10) 0.4668(7) 0.104(6) Uani 0.45(2) 1 d PU A 2
F10' F 0.8395(11) 0.7960(17) 0.4048(9) 0.121(6) Uani 0.45(2) 1 d PU A 2
F11' F 0.9473(15) 0.6869(8) 0.3675(7) 0.102(6) Uani 0.45(2) 1 d PU A 2
F12 F 1.0073(5) 0.8162(3) 0.36637(19) 0.1213(17) Uani 1 1 d . A .
O1 O 0.5179(3) 0.7697(2) 0.45021(15) 0.0476(8) Uani 1 1 d . . .
O2 O 0.5859(3) 0.6173(2) 0.47607(16) 0.0558(9) Uani 1 1 d . . .
O3 O 0.6910(4) 0.5454(3) 0.34480(18) 0.0791(13) Uani 1 1 d . . .
O4 O 0.6767(3) 0.56038(19) 0.22172(14) 0.0426(7) Uani 1 1 d . . .
O5 O 0.5605(2) 0.55797(19) 0.10961(15) 0.0380(7) Uani 1 1 d . . .
O6 O 0.4081(3) 0.4761(2) 0.16825(17) 0.0552(9) Uani 1 1 d . . .
O7 O 0.2879(3) 0.5993(2) 0.25666(17) 0.0616(10) Uani 1 1 d . . .
O8 O 0.3782(3) 0.7515(2) 0.36006(18) 0.0540(9) Uani 1 1 d . . .
O9 O 0.6584(3) 1.2952(2) 0.30642(16) 0.0487(8) Uani 1 1 d . . .
O10 O 0.7195(3) 1.2889(2) 0.18029(16) 0.0476(8) Uani 1 1 d . . .
O11 O 0.8059(3) 1.16796(19) 0.07144(18) 0.0534(9) Uani 1 1 d . . .
O12 O 0.9288(2) 1.02718(18) 0.09230(15) 0.0421(7) Uani 1 1 d . . .
O13 O 1.0311(2) 1.03829(19) 0.20416(14) 0.0434(8) Uani 1 1 d . . .
O14 O 1.1265(3) 1.2032(2) 0.27679(18) 0.0716(12) Uani 1 1 d . . .
O15 O 1.0095(3) 1.3184(3) 0.37184(19) 0.0664(11) Uani 1 1 d . . .
O16 O 0.7945(3) 1.3155(2) 0.40179(17) 0.0528(8) Uani 1 1 d . . .
O17 O 0.4103(3) 0.6764(2) 0.1791(2) 0.0649(11) Uani 1 1 d D . .
H17D H 0.4474 0.6348 0.1580 0.078 Uiso 1 1 d RD . .
H17C H 0.3704 0.6578 0.2024 0.078 Uiso 1 1 d RD . .
N1 N 0.9141(3) 1.0572(3) 0.33713(17) 0.0419(9) Uani 1 1 d . . .
N2 N 0.5121(3) 0.8730(2) 0.10875(18) 0.0414(9) Uani 1 1 d . . .
N3 N 0.3902(7) 0.4183(6) 0.3682(4) 0.121(3) Uani 1 1 d . . .
N4 N 1.0130(7) 0.4458(7) 0.1933(4) 0.139(4) Uani 1 1 d . . .
C1 C 0.5183(4) 0.8376(3) 0.4255(2) 0.0396(10) Uani 1 1 d . . .
C2 C 0.4386(4) 0.8281(3) 0.3751(2) 0.0457(11) Uani 1 1 d . . .
C3 C 0.4299(4) 0.8922(3) 0.3486(2) 0.0440(11) Uani 1 1 d . . .
H3 H 0.3764 0.8851 0.3157 0.053 Uiso 1 1 calc R . .
C4 C 0.4964(4) 0.9693(3) 0.3674(2) 0.0402(10) Uani 1 1 d . . .
C5 C 0.5765(4) 0.9791(3) 0.41841(19) 0.0399(10) Uani 1 1 d . . .
C6 C 0.5827(4) 0.9106(3) 0.4453(2) 0.0424(10) Uani 1 1 d . . .
H6 H 0.6346 0.9164 0.4789 0.051 Uiso 1 1 calc R . .
C7 C 0.7264(4) 1.0634(3) 0.4945(2) 0.0537(13) Uani 1 1 d . . .
H7B H 0.6912 1.0491 0.5293 0.081 Uiso 1 1 calc R . .
H7C H 0.7558 1.1239 0.5108 0.081 Uiso 1 1 calc R . .
H7A H 0.7842 1.0232 0.4786 0.081 Uiso 1 1 calc R . .
C8 C 0.6462(4) 1.0540(3) 0.4399(2) 0.0391(10) Uani 1 1 d . . .
C9 C 0.6421(4) 1.1174(3) 0.4087(2) 0.0390(10) Uani 1 1 d . . .
C10 C 0.5657(4) 1.1079(3) 0.3573(2) 0.0397(10) Uani 1 1 d . . .
C11 C 0.4916(4) 1.0352(3) 0.3378(2) 0.0407(10) Uani 1 1 d . . .
C12 C 0.4090(4) 1.0277(3) 0.2847(2) 0.0482(11) Uani 1 1 d . . .
H12B H 0.4441 1.0149 0.2434 0.072 Uiso 1 1 calc R . .
H12C H 0.3726 1.0832 0.2943 0.072 Uiso 1 1 calc R . .
H12A H 0.3567 0.9802 0.2822 0.072 Uiso 1 1 calc R . .
C13 C 0.5680(4) 1.1716(3) 0.3255(2) 0.0409(10) Uani 1 1 d . . .
H13 H 0.5144 1.1680 0.2933 0.049 Uiso 1 1 calc R . .
C14 C 0.6447(4) 1.2380(3) 0.3395(2) 0.0418(10) Uani 1 1 d . . .
C15 C 0.7209(4) 1.2482(3) 0.3917(2) 0.0415(10) Uani 1 1 d . . .
C16 C 0.7158(4) 1.1917(3) 0.4257(2) 0.0433(11) Uani 1 1 d . . .
H16 H 0.7629 1.2019 0.4621 0.052 Uiso 1 1 calc R . .
C17 C 0.5961(4) 0.7761(3) 0.5005(2) 0.0458(11) Uani 1 1 d . . .
H17B H 0.5906 0.8325 0.5361 0.055 Uiso 1 1 calc R . .
H17A H 0.6687 0.7739 0.4835 0.055 Uiso 1 1 calc R . .
C18 C 0.5758(5) 0.7012(3) 0.5245(2) 0.0539(13) Uani 1 1 d . . .
H18B H 0.6267 0.7066 0.5609 0.065 Uiso 1 1 calc R . .
H18A H 0.5029 0.7045 0.5412 0.065 Uiso 1 1 calc R . .
C19 C 0.6879(6) 0.5902(5) 0.4618(3) 0.0797(19) Uani 1 1 d . . .
H19A H 0.7181 0.5702 0.4964 0.096 Uiso 1 1 calc R . .
H19B H 0.7338 0.6398 0.4590 0.096 Uiso 1 1 calc R . .
C20 C 0.6852(7) 0.5156(4) 0.3978(3) 0.081(2) Uani 1 1 d . . .
H20B H 0.7458 0.4776 0.3974 0.097 Uiso 1 1 calc R . .
H20A H 0.6184 0.4796 0.3937 0.097 Uiso 1 1 calc R . .
C21 C 0.5963(5) 0.5719(4) 0.3215(2) 0.0564(13) Uani 1 1 d . . .
H21B H 0.5574 0.6111 0.3579 0.068 Uiso 1 1 calc R . .
H21A H 0.5492 0.5199 0.2989 0.068 Uiso 1 1 calc R . .
C22 C 0.6272(4) 0.6194(3) 0.2758(2) 0.0439(11) Uani 1 1 d . . .
H22A H 0.5630 0.6426 0.2611 0.053 Uiso 1 1 calc R . .
H22B H 0.6772 0.6695 0.2981 0.053 Uiso 1 1 calc R . .
C23 C 0.2787(4) 0.7456(3) 0.3267(3) 0.0528(13) Uani 1 1 d . . .
H23A H 0.2883 0.7592 0.2863 0.063 Uiso 1 1 calc R . .
H23B H 0.2291 0.7876 0.3539 0.063 Uiso 1 1 calc R . .
C24 C 0.2359(4) 0.6533(4) 0.3119(3) 0.0583(14) Uani 1 1 d . . .
H24B H 0.2497 0.6331 0.3492 0.070 Uiso 1 1 calc R . .
H24A H 0.1578 0.6501 0.3030 0.070 Uiso 1 1 calc R . .
C25 C 0.2759(4) 0.5084(3) 0.2451(3) 0.0582(14) Uani 1 1 d . . .
H25A H 0.2015 0.4935 0.2529 0.070 Uiso 1 1 calc R . .
H25B H 0.3237 0.4918 0.2753 0.070 Uiso 1 1 calc R . .
C26 C 0.3013(4) 0.4595(3) 0.1788(3) 0.0558(13) Uani 1 1 d . . .
H26A H 0.2883 0.3959 0.1705 0.067 Uiso 1 1 calc R . .
H26B H 0.2546 0.4771 0.1486 0.067 Uiso 1 1 calc R . .
C27 C 0.4353(4) 0.4409(3) 0.1012(2) 0.0483(11) Uani 1 1 d . . .
H27B H 0.3903 0.4660 0.0746 0.058 Uiso 1 1 calc R . .
H27A H 0.4234 0.3762 0.0851 0.058 Uiso 1 1 calc R . .
C28 C 0.5496(4) 0.4644(3) 0.0968(2) 0.0431(11) Uani 1 1 d . . .
H28B H 0.5933 0.4479 0.1288 0.052 Uiso 1 1 calc R . .
H28A H 0.5747 0.4326 0.0532 0.052 Uiso 1 1 calc R . .
C29 C 0.6652(3) 0.5937(3) 0.1229(2) 0.0335(9) Uani 1 1 d . . .
C30 C 0.7213(3) 0.5984(3) 0.17895(19) 0.0346(9) Uani 1 1 d . . .
C31 C 0.8225(4) 0.6370(3) 0.19154(19) 0.0353(9) Uani 1 1 d . . .
H31 H 0.8603 0.6405 0.2304 0.042 Uiso 1 1 calc R . .
C32 C 0.8696(3) 0.6710(3) 0.14735(19) 0.0327(9) Uani 1 1 d . . .
C33 C 0.8131(3) 0.6649(2) 0.08999(18) 0.0281(8) Uani 1 1 d . . .
C34 C 0.7112(3) 0.6275(2) 0.07830(18) 0.0299(8) Uani 1 1 d . . .
H34 H 0.6724 0.6247 0.0399 0.036 Uiso 1 1 calc R . .
C35 C 0.8159(3) 0.6912(3) -0.01918(18) 0.0325(9) Uani 1 1 d . . .
H35A H 0.7976 0.6291 -0.0424 0.049 Uiso 1 1 calc R . .
H35C H 0.8608 0.7149 -0.0459 0.049 Uiso 1 1 calc R . .
H35B H 0.7504 0.7239 -0.0097 0.049 Uiso 1 1 calc R . .
C36 C 0.8765(3) 0.7000(2) 0.04396(17) 0.0265(8) Uani 1 1 d . . .
C37 C 0.9806(3) 0.6503(2) 0.03443(19) 0.0291(8) Uani 1 1 d . . .
C38 C 1.0198(3) 0.6007(2) -0.0243(2) 0.0322(9) Uani 1 1 d . . .
H38 H 0.9807 0.5938 -0.0634 0.039 Uiso 1 1 calc R . .
C39 C 1.1176(4) 0.5609(3) -0.0255(2) 0.0409(10) Uani 1 1 d . . .
H39 H 1.1456 0.5275 -0.0656 0.049 Uiso 1 1 calc R . .
C40 C 1.1731(4) 0.5701(3) 0.0311(2) 0.0421(11) Uani 1 1 d . . .
H40 H 1.2396 0.5430 0.0296 0.051 Uiso 1 1 calc R . .
C41 C 1.1339(3) 0.6185(3) 0.0908(2) 0.0404(10) Uani 1 1 d . . .
H41 H 1.1726 0.6241 0.1297 0.048 Uiso 1 1 calc R . .
C42 C 1.0365(3) 0.6584(2) 0.09208(19) 0.0308(8) Uani 1 1 d . . .
C43 C 0.9820(3) 0.7139(3) 0.15303(19) 0.0348(9) Uani 1 1 d . . .
C44 C 1.0418(4) 0.7210(3) 0.2152(2) 0.0459(11) Uani 1 1 d . . .
H44B H 1.0041 0.7593 0.2519 0.069 Uiso 1 1 calc R . .
H44C H 1.1140 0.7458 0.2149 0.069 Uiso 1 1 calc R . .
H44A H 1.0460 0.6625 0.2192 0.069 Uiso 1 1 calc R . .
C45 C 0.9106(3) 0.7949(2) 0.08438(17) 0.0273(8) Uani 1 1 d . . .
C46 C 0.9659(3) 0.8020(3) 0.14187(19) 0.0315(9) Uani 1 1 d . . .
C47 C 1.0054(3) 0.8838(3) 0.18136(19) 0.0365(10) Uani 1 1 d . . .
H47 H 1.0415 0.8894 0.2212 0.044 Uiso 1 1 calc R . .
C48 C 0.9926(3) 0.9568(3) 0.1631(2) 0.0349(9) Uani 1 1 d . . .
C49 C 0.9363(3) 0.9507(3) 0.1059(2) 0.0336(9) Uani 1 1 d . . .
C50 C 0.8937(3) 0.8685(2) 0.06685(19) 0.0299(8) Uani 1 1 d . . .
H50 H 0.8534 0.8633 0.0285 0.036 Uiso 1 1 calc R . .
C51 C 0.8720(4) 1.0239(3) 0.0340(2) 0.0424(10) Uani 1 1 d . . .
H51A H 0.7961 1.0060 0.0353 0.051 Uiso 1 1 calc R . .
H51B H 0.9037 0.9814 -0.0040 0.051 Uiso 1 1 calc R . .
C52 C 0.8815(4) 1.1152(3) 0.0302(3) 0.0523(13) Uani 1 1 d . . .
H52B H 0.9546 1.1405 0.0439 0.063 Uiso 1 1 calc R . .
H52A H 0.8675 1.1133 -0.0148 0.063 Uiso 1 1 calc R . .
C53 C 0.8381(4) 1.2581(3) 0.0938(3) 0.0497(12) Uani 1 1 d . . .
H53B H 0.8609 1.2764 0.0571 0.060 Uiso 1 1 calc R . .
H53A H 0.8993 1.2683 0.1251 0.060 Uiso 1 1 calc R . .
C54 C 0.7471(4) 1.3105(3) 0.1254(2) 0.0459(11) Uani 1 1 d . . .
H54B H 0.7670 1.3739 0.1383 0.055 Uiso 1 1 calc R . .
H54A H 0.6850 1.2983 0.0946 0.055 Uiso 1 1 calc R . .
C55 C 0.6314(4) 1.3352(3) 0.2122(2) 0.0465(11) Uani 1 1 d . . .
H55A H 0.5772 1.3396 0.1800 0.056 Uiso 1 1 calc R . .
H55B H 0.6551 1.3954 0.2394 0.056 Uiso 1 1 calc R . .
C56 C 0.5844(4) 1.2869(3) 0.2531(2) 0.0469(11) Uani 1 1 d . . .
H56B H 0.5155 1.3118 0.2696 0.056 Uiso 1 1 calc R . .
H56A H 0.5713 1.2242 0.2273 0.056 Uiso 1 1 calc R . .
C57 C 0.8798(4) 1.3222(4) 0.4471(2) 0.0542(13) Uani 1 1 d . . .
H57A H 0.9006 1.2628 0.4452 0.065 Uiso 1 1 calc R . .
H57B H 0.8567 1.3535 0.4913 0.065 Uiso 1 1 calc R . .
C58 C 0.9720(4) 1.3706(3) 0.4321(3) 0.0579(14) Uani 1 1 d . . .
H58B H 0.9501 1.4279 0.4299 0.069 Uiso 1 1 calc R . .
H58A H 1.0291 1.3814 0.4661 0.069 Uiso 1 1 calc R . .
C59 C 1.1159(5) 1.3380(4) 0.3607(4) 0.089(2) Uani 1 1 d . . .
H59A H 1.1646 1.3191 0.3892 0.106 Uiso 1 1 calc R . .
H59B H 1.1270 1.4022 0.3710 0.106 Uiso 1 1 calc R . .
C60 C 1.1403(7) 1.2937(4) 0.2940(4) 0.103(3) Uani 1 1 d . . .
H60A H 1.0935 1.3148 0.2658 0.124 Uiso 1 1 calc R . .
H60B H 1.2151 1.3088 0.2871 0.124 Uiso 1 1 calc R . .
C61 C 1.1346(7) 1.1661(4) 0.2096(3) 0.099(3) Uani 1 1 d . . .
H61B H 1.2042 1.1853 0.1974 0.119 Uiso 1 1 calc R . .
H61A H 1.0781 1.1896 0.1884 0.119 Uiso 1 1 calc R . .
C62 C 1.1257(5) 1.0737(4) 0.1852(3) 0.0690(18) Uani 1 1 d . . .
H62B H 1.1888 1.0497 0.2005 0.083 Uiso 1 1 calc R . .
H62A H 1.1262 1.0542 0.1375 0.083 Uiso 1 1 calc R . .
C63 C 1.2008(4) 1.0800(4) 0.4031(3) 0.0630(15) Uani 1 1 d . . .
H63A H 1.2595 1.0396 0.3940 0.095 Uiso 1 1 calc R . .
H63B H 1.1836 1.0957 0.4488 0.095 Uiso 1 1 calc R . .
H63C H 1.2222 1.1333 0.3936 0.095 Uiso 1 1 calc R . .
C64 C 1.1036(4) 1.0361(4) 0.3613(2) 0.0518(12) Uani 1 1 d . . .
H64B H 1.1171 1.0281 0.3155 0.062 Uiso 1 1 calc R . .
H64A H 1.0892 0.9774 0.3652 0.062 Uiso 1 1 calc R . .
C65 C 1.0085(4) 1.0916(4) 0.3823(2) 0.0520(12) Uani 1 1 d . . .
H65A H 0.9898 1.0930 0.4261 0.062 Uiso 1 1 calc R . .
H65B H 1.0270 1.1525 0.3843 0.062 Uiso 1 1 calc R . .
C66 C 0.8836(4) 1.0998(3) 0.2972(2) 0.0413(10) Uani 1 1 d . . .
H66 H 0.9193 1.1538 0.3000 0.050 Uiso 1 1 calc R . .
C67 C 0.8012(3) 1.0670(3) 0.2520(2) 0.0356(9) Uani 1 1 d . . .
C68 C 0.7697(3) 1.1088(3) 0.2072(2) 0.0386(10) Uani 1 1 d . . .
H68 H 0.8041 1.1629 0.2091 0.046 Uiso 1 1 calc R . .
C69 C 0.6909(3) 1.0726(3) 0.1615(2) 0.0370(10) Uani 1 1 d . . .
H69 H 0.6706 1.1018 0.1322 0.044 Uiso 1 1 calc R . .
C70 C 0.6383(3) 0.9904(3) 0.1574(2) 0.0345(9) Uani 1 1 d . . .
C71 C 0.5595(3) 0.9502(3) 0.1111(2) 0.0396(10) Uani 1 1 d . . .
H71 H 0.5384 0.9772 0.0806 0.048 Uiso 1 1 calc R . .
C72 C 0.5384(4) 0.8322(3) 0.1512(2) 0.0432(11) Uani 1 1 d . . .
H72 H 0.5030 0.7781 0.1482 0.052 Uiso 1 1 calc R . .
C73 C 0.6166(3) 0.8684(3) 0.1993(2) 0.0379(10) Uani 1 1 d . . .
C74 C 0.6473(4) 0.8263(3) 0.2452(2) 0.0446(11) Uani 1 1 d . . .
H74 H 0.6118 0.7728 0.2438 0.054 Uiso 1 1 calc R . .
C75 C 0.7254(4) 0.8617(3) 0.2900(2) 0.0450(11) Uani 1 1 d . . .
H75 H 0.7445 0.8329 0.3198 0.054 Uiso 1 1 calc R . .
C76 C 0.7806(3) 0.9426(3) 0.2933(2) 0.0369(10) Uani 1 1 d . . .
C77 C 0.8644(4) 0.9809(3) 0.3369(2) 0.0449(11) Uani 1 1 d . . .
H77 H 0.8874 0.9536 0.3669 0.054 Uiso 1 1 calc R . .
C78 C 0.7498(3) 0.9864(3) 0.24934(19) 0.0338(9) Uani 1 1 d . . .
C79 C 0.6687(3) 0.9486(3) 0.2024(2) 0.0350(9) Uani 1 1 d . . .
C80 C 0.4286(4) 0.8299(4) 0.0563(3) 0.0582(14) Uani 1 1 d . . .
H80B H 0.4099 0.8727 0.0347 0.070 Uiso 1 1 calc R . .
H80A H 0.4609 0.7799 0.0237 0.070 Uiso 1 1 calc R . .
C81 C 0.3298(6) 0.7975(6) 0.0762(3) 0.092(2) Uani 1 1 d . . .
H81B H 0.2794 0.7778 0.0383 0.110 Uiso 1 1 calc R . .
H81A H 0.3460 0.7452 0.0883 0.110 Uiso 1 1 calc R . .
C82 C 0.2778(6) 0.8566(6) 0.1276(4) 0.124(4) Uani 1 1 d . . .
H82C H 0.2766 0.9140 0.1216 0.186 Uiso 1 1 calc R . .
H82B H 0.3160 0.8624 0.1684 0.186 Uiso 1 1 calc R . .
H82A H 0.2045 0.8345 0.1288 0.186 Uiso 1 1 calc R . .
C83 C 0.3714(7) 0.4842(6) 0.4064(5) 0.098(2) Uani 1 1 d . . .
C84 C 0.3485(8) 0.5679(8) 0.4520(5) 0.153(5) Uani 1 1 d . . .
H84B H 0.3821 0.6147 0.4390 0.230 Uiso 1 1 calc R . .
H84C H 0.3765 0.5717 0.4949 0.230 Uiso 1 1 calc R . .
H84A H 0.2711 0.5744 0.4533 0.230 Uiso 1 1 calc R . .
C85 C 0.9641(6) 0.4523(6) 0.2326(4) 0.091(2) Uani 1 1 d . . .
C86 C 0.8975(7) 0.4606(7) 0.2865(4) 0.114(3) Uani 1 1 d . . .
H86B H 0.8323 0.4899 0.2814 0.170 Uiso 1 1 calc R . .
H86C H 0.9361 0.4955 0.3265 0.170 Uiso 1 1 calc R . .
H86A H 0.8788 0.4022 0.2883 0.170 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 F5 1.565(4) . ?
P1 F4 1.565(4) . ?
P1 F3 1.581(3) . ?
P1 F1 1.589(4) . ?
P1 F6 1.592(3) . ?
P1 F2 1.592(4) . ?
P2 F10 1.541(10) . ?
P2 F11' 1.547(11) . ?
P2 F8' 1.549(11) . ?
P2 F11 1.555(11) . ?
P2 F8 1.560(8) . ?
P2 F10' 1.569(13) . ?
P2 F9 1.571(11) . ?
P2 F7 1.573(4) . ?
P2 F12 1.583(4) . ?
P2 F9' 1.584(13) . ?
O1 C1 1.375(5) . ?
O1 C17 1.435(5) . ?
O2 C19 1.376(8) . ?
O2 C18 1.430(6) . ?
O3 C20 1.401(7) . ?
O3 C21 1.416(7) . ?
O4 C30 1.399(5) . ?
O4 C22 1.423(5) . ?
O5 C29 1.403(5) . ?
O5 C28 1.443(5) . ?
O6 C26 1.398(6) . ?
O6 C27 1.446(6) . ?
O7 C25 1.406(6) . ?
O7 C24 1.425(6) . ?
O8 C2 1.369(6) . ?
O8 C23 1.417(6) . ?
O9 C14 1.360(5) . ?
O9 C56 1.445(6) . ?
O10 C54 1.408(5) . ?
O10 C55 1.420(5) . ?
O11 C53 1.416(6) . ?
O11 C52 1.424(5) . ?
O12 C49 1.369(5) . ?
O12 C51 1.435(6) . ?
O13 C48 1.390(5) . ?
O13 C62 1.431(6) . ?
O14 C60 1.387(8) . ?
O14 C61 1.405(7) . ?
O15 C59 1.408(7) . ?
O15 C58 1.413(6) . ?
O16 C15 1.360(6) . ?
O16 C57 1.421(6) . ?
O17 H17D 0.8400 . ?
O17 H17C 0.8400 . ?
N1 C66 1.337(6) . ?
N1 C77 1.362(6) . ?
N1 C65 1.493(6) . ?
N2 C71 1.347(6) . ?
N2 C72 1.348(6) . ?
N2 C80 1.509(6) . ?
N3 C83 1.151(10) . ?
N4 C85 1.049(10) . ?
C1 C6 1.347(7) . ?
C1 C2 1.440(6) . ?
C2 C3 1.352(7) . ?
C3 C4 1.412(7) . ?
C3 H3 0.9500 . ?
C4 C11 1.422(6) . ?
C4 C5 1.452(6) . ?
C5 C8 1.410(6) . ?
C5 C6 1.419(6) . ?
C6 H6 0.9500 . ?
C7 C8 1.512(6) . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C7 H7A 0.9800 . ?
C8 C9 1.408(6) . ?
C9 C10 1.429(6) . ?
C9 C16 1.433(7) . ?
C10 C11 1.416(7) . ?
C10 C13 1.422(6) . ?
C11 C12 1.512(6) . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C12 H12A 0.9800 . ?
C13 C14 1.368(7) . ?
C13 H13 0.9500 . ?
C14 C15 1.438(6) . ?
C15 C16 1.357(6) . ?
C16 H16 0.9500 . ?
C17 C18 1.489(7) . ?
C17 H17B 0.9900 . ?
C17 H17A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 H18A 0.9900 . ?
C19 C20 1.517(8) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20B 0.9900 . ?
C20 H20A 0.9900 . ?
C21 C22 1.502(6) . ?
C21 H21B 0.9900 . ?
C21 H21A 0.9900 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.496(7) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24B 0.9900 . ?
C24 H24A 0.9900 . ?
C25 C26 1.457(7) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.485(7) . ?
C27 H27B 0.9900 . ?
C27 H27A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 H28A 0.9900 . ?
C29 C30 1.383(6) . ?
C29 C34 1.396(6) . ?
C30 C31 1.377(6) . ?
C31 C32 1.396(6) . ?
C31 H31 0.9500 . ?
C32 C33 1.403(5) . ?
C32 C43 1.536(6) . ?
C33 C34 1.378(6) . ?
C33 C36 1.537(5) . ?
C34 H34 0.9500 . ?
C35 C36 1.527(5) . ?
C35 H35A 0.9800 . ?
C35 H35C 0.9800 . ?
C35 H35B 0.9800 . ?
C36 C37 1.536(5) . ?
C36 C45 1.537(5) . ?
C37 C38 1.385(5) . ?
C37 C42 1.398(5) . ?
C38 C39 1.399(6) . ?
C38 H38 0.9500 . ?
C39 C40 1.373(7) . ?
C39 H39 0.9500 . ?
C40 C41 1.395(6) . ?
C40 H40 0.9500 . ?
C41 C42 1.395(6) . ?
C41 H41 0.9500 . ?
C42 C43 1.533(6) . ?
C43 C44 1.511(6) . ?
C43 C46 1.539(6) . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C44 H44A 0.9800 . ?
C45 C50 1.386(5) . ?
C45 C46 1.395(5) . ?
C46 C47 1.386(6) . ?
C47 C48 1.378(6) . ?
C47 H47 0.9500 . ?
C48 C49 1.398(6) . ?
C49 C50 1.401(5) . ?
C50 H50 0.9500 . ?
C51 C52 1.504(6) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 H52B 0.9900 . ?
C52 H52A 0.9900 . ?
C53 C54 1.487(7) . ?
C53 H53B 0.9900 . ?
C53 H53A 0.9900 . ?
C54 H54B 0.9900 . ?
C54 H54A 0.9900 . ?
C55 C56 1.490(6) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 H56B 0.9900 . ?
C56 H56A 0.9900 . ?
C57 C58 1.480(8) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 H58B 0.9900 . ?
C58 H58A 0.9900 . ?
C59 C60 1.445(9) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C61 C62 1.409(8) . ?
C61 H61B 0.9900 . ?
C61 H61A 0.9900 . ?
C62 H62B 0.9900 . ?
C62 H62A 0.9900 . ?
C63 C64 1.516(7) . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 C65 1.503(7) . ?
C64 H64B 0.9900 . ?
C64 H64A 0.9900 . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C66 C67 1.380(6) . ?
C66 H66 0.9500 . ?
C67 C78 1.416(6) . ?
C67 C68 1.422(6) . ?
C68 C69 1.361(6) . ?
C68 H68 0.9500 . ?
C69 C70 1.439(6) . ?
C69 H69 0.9500 . ?
C70 C71 1.382(6) . ?
C70 C79 1.419(6) . ?
C71 H71 0.9500 . ?
C72 C73 1.387(6) . ?
C72 H72 0.9500 . ?
C73 C79 1.413(6) . ?
C73 C74 1.442(6) . ?
C74 C75 1.343(7) . ?
C74 H74 0.9500 . ?
C75 C76 1.439(6) . ?
C75 H75 0.9500 . ?
C76 C77 1.388(7) . ?
C76 C78 1.425(6) . ?
C77 H77 0.9500 . ?
C78 C79 1.402(6) . ?
C80 C81 1.461(8) . ?
C80 H80B 0.9900 . ?
C80 H80A 0.9900 . ?
C81 C82 1.404(10) . ?
C81 H81B 0.9900 . ?
C81 H81A 0.9900 . ?
C82 H82C 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82A 0.9800 . ?
C83 C84 1.434(13) . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C84 H84A 0.9800 . ?
C85 C86 1.437(12) . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C86 H86A 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
F5 P1 F4 93.2(2) . . ?
F5 P1 F3 90.4(2) . . ?
F4 P1 F3 89.2(2) . . ?
F5 P1 F1 89.1(2) . . ?
F4 P1 F1 177.5(2) . . ?
F3 P1 F1 91.7(2) . . ?
F5 P1 F6 91.8(2) . . ?
F4 P1 F6 91.3(2) . . ?
F3 P1 F6 177.7(2) . . ?
F1 P1 F6 87.63(19) . . ?
F5 P1 F2 178.8(2) . . ?
F4 P1 F2 87.1(3) . . ?
F3 P1 F2 90.7(2) . . ?
F1 P1 F2 90.5(2) . . ?
F6 P1 F2 87.0(2) . . ?
F10 P2 F11' 55.4(7) . . ?
F10 P2 F8' 142.4(8) . . ?
F11' P2 F8' 87.9(8) . . ?
F10 P2 F11 88.5(8) . . ?
F11' P2 F11 33.4(5) . . ?
F8' P2 F11 56.3(7) . . ?
F10 P2 F8 175.0(7) . . ?
F11' P2 F8 120.0(8) . . ?
F8' P2 F8 33.7(5) . . ?
F11 P2 F8 86.8(7) . . ?
F10 P2 F10' 35.4(6) . . ?
F11' P2 F10' 90.0(9) . . ?
F8' P2 F10' 177.7(8) . . ?
F11 P2 F10' 121.9(9) . . ?
F8 P2 F10' 148.6(8) . . ?
F10 P2 F9 91.7(7) . . ?
F11' P2 F9 146.9(8) . . ?
F8' P2 F9 124.0(7) . . ?
F11 P2 F9 177.9(7) . . ?
F8 P2 F9 93.0(7) . . ?
F10' P2 F9 57.8(8) . . ?
F10 P2 F7 94.8(7) . . ?
F11' P2 F7 94.6(6) . . ?
F8' P2 F7 96.3(5) . . ?
F11 P2 F7 87.6(6) . . ?
F8 P2 F7 83.6(4) . . ?
F10' P2 F7 84.9(6) . . ?
F9 P2 F7 90.2(5) . . ?
F10 P2 F12 88.2(7) . . ?
F11' P2 F12 89.6(6) . . ?
F8' P2 F12 83.1(6) . . ?
F11 P2 F12 95.5(6) . . ?
F8 P2 F12 93.7(5) . . ?
F10' P2 F12 95.9(6) . . ?
F9 P2 F12 86.6(5) . . ?
F7 P2 F12 175.8(3) . . ?
F10 P2 F9' 124.5(9) . . ?
F11' P2 F9' 175.2(7) . . ?
F8' P2 F9' 91.3(8) . . ?
F11 P2 F9' 147.0(9) . . ?
F8 P2 F9' 60.3(7) . . ?
F10' P2 F9' 90.6(9) . . ?
F9 P2 F9' 32.9(6) . . ?
F7 P2 F9' 90.2(5) . . ?
F12 P2 F9' 85.6(5) . . ?
C1 O1 C17 116.6(4) . . ?
C19 O2 C18 116.6(5) . . ?
C20 O3 C21 118.4(5) . . ?
C30 O4 C22 115.5(3) . . ?
C29 O5 C28 115.1(3) . . ?
C26 O6 C27 113.4(4) . . ?
C25 O7 C24 115.2(4) . . ?
C2 O8 C23 118.4(4) . . ?
C14 O9 C56 117.5(4) . . ?
C54 O10 C55 113.0(3) . . ?
C53 O11 C52 112.2(4) . . ?
C49 O12 C51 118.0(3) . . ?
C48 O13 C62 116.4(3) . . ?
C60 O14 C61 108.7(5) . . ?
C59 O15 C58 114.7(4) . . ?
C15 O16 C57 117.6(4) . . ?
H17D O17 H17C 108.0 . . ?
C66 N1 C77 122.3(4) . . ?
C66 N1 C65 119.7(4) . . ?
C77 N1 C65 117.9(4) . . ?
C71 N2 C72 122.0(4) . . ?
C71 N2 C80 119.2(4) . . ?
C72 N2 C80 118.8(4) . . ?
C6 C1 O1 126.3(4) . . ?
C6 C1 C2 119.2(4) . . ?
O1 C1 C2 114.5(4) . . ?
C3 C2 O8 127.3(4) . . ?
C3 C2 C1 119.5(4) . . ?
O8 C2 C1 113.2(4) . . ?
C2 C3 C4 123.1(4) . . ?
C2 C3 H3 118.4 . . ?
C4 C3 H3 118.4 . . ?
C3 C4 C11 123.7(4) . . ?
C3 C4 C5 117.3(4) . . ?
C11 C4 C5 118.9(4) . . ?
C8 C5 C6 121.3(4) . . ?
C8 C5 C4 120.8(4) . . ?
C6 C5 C4 117.8(4) . . ?
C1 C6 C5 123.0(4) . . ?
C1 C6 H6 118.5 . . ?
C5 C6 H6 118.5 . . ?
C8 C7 H7B 109.5 . . ?
C8 C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C8 C7 H7A 109.5 . . ?
H7B C7 H7A 109.5 . . ?
H7C C7 H7A 109.5 . . ?
C9 C8 C5 119.4(4) . . ?
C9 C8 C7 121.1(4) . . ?
C5 C8 C7 119.5(4) . . ?
C8 C9 C10 120.6(4) . . ?
C8 C9 C16 121.7(4) . . ?
C10 C9 C16 117.6(4) . . ?
C11 C10 C13 121.2(4) . . ?
C11 C10 C9 120.3(4) . . ?
C13 C10 C9 118.4(4) . . ?
C10 C11 C4 119.8(4) . . ?
C10 C11 C12 119.6(4) . . ?
C4 C11 C12 120.5(4) . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C12 H12A 109.5 . . ?
H12B C12 H12A 109.5 . . ?
H12C C12 H12A 109.5 . . ?
C14 C13 C10 122.4(4) . . ?
C14 C13 H13 118.8 . . ?
C10 C13 H13 118.8 . . ?
O9 C14 C13 125.4(4) . . ?
O9 C14 C15 115.5(4) . . ?
C13 C14 C15 119.1(4) . . ?
C16 C15 O16 125.5(4) . . ?
C16 C15 C14 119.4(4) . . ?
O16 C15 C14 115.0(4) . . ?
C15 C16 C9 122.6(4) . . ?
C15 C16 H16 118.7 . . ?
C9 C16 H16 118.7 . . ?
O1 C17 C18 108.0(4) . . ?
O1 C17 H17B 110.1 . . ?
C18 C17 H17B 110.1 . . ?
O1 C17 H17A 110.1 . . ?
C18 C17 H17A 110.1 . . ?
H17B C17 H17A 108.4 . . ?
O2 C18 C17 113.4(4) . . ?
O2 C18 H18B 108.9 . . ?
C17 C18 H18B 108.9 . . ?
O2 C18 H18A 108.9 . . ?
C17 C18 H18A 108.9 . . ?
H18B C18 H18A 107.7 . . ?
O2 C19 C20 109.2(6) . . ?
O2 C19 H19A 109.8 . . ?
C20 C19 H19A 109.8 . . ?
O2 C19 H19B 109.8 . . ?
C20 C19 H19B 109.8 . . ?
H19A C19 H19B 108.3 . . ?
O3 C20 C19 112.6(5) . . ?
O3 C20 H20B 109.1 . . ?
C19 C20 H20B 109.1 . . ?
O3 C20 H20A 109.1 . . ?
C19 C20 H20A 109.1 . . ?
H20B C20 H20A 107.8 . . ?
O3 C21 C22 107.8(4) . . ?
O3 C21 H21B 110.1 . . ?
C22 C21 H21B 110.1 . . ?
O3 C21 H21A 110.1 . . ?
C22 C21 H21A 110.1 . . ?
H21B C21 H21A 108.5 . . ?
O4 C22 C21 109.4(4) . . ?
O4 C22 H22A 109.8 . . ?
C21 C22 H22A 109.8 . . ?
O4 C22 H22B 109.8 . . ?
C21 C22 H22B 109.8 . . ?
H22A C22 H22B 108.3 . . ?
O8 C23 C24 106.4(4) . . ?
O8 C23 H23A 110.4 . . ?
C24 C23 H23A 110.4 . . ?
O8 C23 H23B 110.4 . . ?
C24 C23 H23B 110.4 . . ?
H23A C23 H23B 108.6 . . ?
O7 C24 C23 108.0(4) . . ?
O7 C24 H24B 110.1 . . ?
C23 C24 H24B 110.1 . . ?
O7 C24 H24A 110.1 . . ?
C23 C24 H24A 110.1 . . ?
H24B C24 H24A 108.4 . . ?
O7 C25 C26 110.4(4) . . ?
O7 C25 H25A 109.6 . . ?
C26 C25 H25A 109.6 . . ?
O7 C25 H25B 109.6 . . ?
C26 C25 H25B 109.6 . . ?
H25A C25 H25B 108.1 . . ?
O6 C26 C25 110.1(4) . . ?
O6 C26 H26A 109.6 . . ?
C25 C26 H26A 109.6 . . ?
O6 C26 H26B 109.6 . . ?
C25 C26 H26B 109.6 . . ?
H26A C26 H26B 108.2 . . ?
O6 C27 C28 107.7(4) . . ?
O6 C27 H27B 110.2 . . ?
C28 C27 H27B 110.2 . . ?
O6 C27 H27A 110.2 . . ?
C28 C27 H27A 110.2 . . ?
H27B C27 H27A 108.5 . . ?
O5 C28 C27 108.4(4) . . ?
O5 C28 H28B 110.0 . . ?
C27 C28 H28B 110.0 . . ?
O5 C28 H28A 110.0 . . ?
C27 C28 H28A 110.0 . . ?
H28B C28 H28A 108.4 . . ?
C30 C29 C34 120.1(4) . . ?
C30 C29 O5 122.0(4) . . ?
C34 C29 O5 117.9(4) . . ?
C31 C30 C29 120.4(4) . . ?
C31 C30 O4 119.9(4) . . ?
C29 C30 O4 119.6(4) . . ?
C30 C31 C32 120.1(4) . . ?
C30 C31 H31 119.9 . . ?
C32 C31 H31 119.9 . . ?
C31 C32 C33 119.4(4) . . ?
C31 C32 C43 126.8(4) . . ?
C33 C32 C43 113.8(3) . . ?
C34 C33 C32 120.0(4) . . ?
C34 C33 C36 125.9(3) . . ?
C32 C33 C36 114.0(3) . . ?
C33 C34 C29 119.9(4) . . ?
C33 C34 H34 120.0 . . ?
C29 C34 H34 120.0 . . ?
C36 C35 H35A 109.5 . . ?
C36 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
C36 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35C C35 H35B 109.5 . . ?
C35 C36 C37 113.6(3) . . ?
C35 C36 C33 113.9(3) . . ?
C37 C36 C33 104.7(3) . . ?
C35 C36 C45 114.2(3) . . ?
C37 C36 C45 104.5(3) . . ?
C33 C36 C45 104.8(3) . . ?
C38 C37 C42 120.4(4) . . ?
C38 C37 C36 125.8(4) . . ?
C42 C37 C36 113.8(3) . . ?
C37 C38 C39 119.3(4) . . ?
C37 C38 H38 120.3 . . ?
C39 C38 H38 120.3 . . ?
C40 C39 C38 120.2(4) . . ?
C40 C39 H39 119.9 . . ?
C38 C39 H39 119.9 . . ?
C39 C40 C41 121.3(4) . . ?
C39 C40 H40 119.4 . . ?
C41 C40 H40 119.4 . . ?
C40 C41 C42 118.7(4) . . ?
C40 C41 H41 120.7 . . ?
C42 C41 H41 120.7 . . ?
C41 C42 C37 120.2(4) . . ?
C41 C42 C43 125.6(4) . . ?
C37 C42 C43 114.2(3) . . ?
C44 C43 C42 114.0(4) . . ?
C44 C43 C32 113.4(4) . . ?
C42 C43 C32 104.5(3) . . ?
C44 C43 C46 114.8(4) . . ?
C42 C43 C46 103.9(3) . . ?
C32 C43 C46 105.2(3) . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C44 H44A 109.5 . . ?
H44B C44 H44A 109.5 . . ?
H44C C44 H44A 109.5 . . ?
C50 C45 C46 120.8(4) . . ?
C50 C45 C36 125.6(3) . . ?
C46 C45 C36 113.6(3) . . ?
C47 C46 C45 119.3(4) . . ?
C47 C46 C43 126.1(4) . . ?
C45 C46 C43 114.5(3) . . ?
C48 C47 C46 120.3(4) . . ?
C48 C47 H47 119.9 . . ?
C46 C47 H47 119.9 . . ?
C47 C48 O13 119.1(4) . . ?
C47 C48 C49 120.9(4) . . ?
O13 C48 C49 119.9(4) . . ?
O12 C49 C48 116.1(4) . . ?
O12 C49 C50 125.0(4) . . ?
C48 C49 C50 118.9(4) . . ?
C45 C50 C49 119.7(4) . . ?
C45 C50 H50 120.1 . . ?
C49 C50 H50 120.1 . . ?
O12 C51 C52 106.2(4) . . ?
O12 C51 H51A 110.5 . . ?
C52 C51 H51A 110.5 . . ?
O12 C51 H51B 110.5 . . ?
C52 C51 H51B 110.5 . . ?
H51A C51 H51B 108.7 . . ?
O11 C52 C51 108.7(4) . . ?
O11 C52 H52B 110.0 . . ?
C51 C52 H52B 110.0 . . ?
O11 C52 H52A 110.0 . . ?
C51 C52 H52A 110.0 . . ?
H52B C52 H52A 108.3 . . ?
O11 C53 C54 109.0(4) . . ?
O11 C53 H53B 109.9 . . ?
C54 C53 H53B 109.9 . . ?
O11 C53 H53A 109.9 . . ?
C54 C53 H53A 109.9 . . ?
H53B C53 H53A 108.3 . . ?
O10 C54 C53 109.9(4) . . ?
O10 C54 H54B 109.7 . . ?
C53 C54 H54B 109.7 . . ?
O10 C54 H54A 109.7 . . ?
C53 C54 H54A 109.7 . . ?
H54B C54 H54A 108.2 . . ?
O10 C55 C56 108.7(4) . . ?
O10 C55 H55A 110.0 . . ?
C56 C55 H55A 110.0 . . ?
O10 C55 H55B 110.0 . . ?
C56 C55 H55B 110.0 . . ?
H55A C55 H55B 108.3 . . ?
O9 C56 C55 108.5(4) . . ?
O9 C56 H56B 110.0 . . ?
C55 C56 H56B 110.0 . . ?
O9 C56 H56A 110.0 . . ?
C55 C56 H56A 110.0 . . ?
H56B C56 H56A 108.4 . . ?
O16 C57 C58 109.5(5) . . ?
O16 C57 H57A 109.8 . . ?
C58 C57 H57A 109.8 . . ?
O16 C57 H57B 109.8 . . ?
C58 C57 H57B 109.8 . . ?
H57A C57 H57B 108.2 . . ?
O15 C58 C57 107.6(4) . . ?
O15 C58 H58B 110.2 . . ?
C57 C58 H58B 110.2 . . ?
O15 C58 H58A 110.2 . . ?
C57 C58 H58A 110.2 . . ?
H58B C58 H58A 108.5 . . ?
O15 C59 C60 110.4(5) . . ?
O15 C59 H59A 109.6 . . ?
C60 C59 H59A 109.6 . . ?
O15 C59 H59B 109.6 . . ?
C60 C59 H59B 109.6 . . ?
H59A C59 H59B 108.1 . . ?
O14 C60 C59 112.2(6) . . ?
O14 C60 H60A 109.2 . . ?
C59 C60 H60A 109.2 . . ?
O14 C60 H60B 109.2 . . ?
C59 C60 H60B 109.2 . . ?
H60A C60 H60B 107.9 . . ?
O14 C61 C62 115.1(6) . . ?
O14 C61 H61B 108.5 . . ?
C62 C61 H61B 108.5 . . ?
O14 C61 H61A 108.5 . . ?
C62 C61 H61A 108.5 . . ?
H61B C61 H61A 107.5 . . ?
C61 C62 O13 113.2(5) . . ?
C61 C62 H62B 108.9 . . ?
O13 C62 H62B 108.9 . . ?
C61 C62 H62A 108.9 . . ?
O13 C62 H62A 108.9 . . ?
H62B C62 H62A 107.7 . . ?
C64 C63 H63A 109.5 . . ?
C64 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C64 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C65 C64 C63 109.8(4) . . ?
C65 C64 H64B 109.7 . . ?
C63 C64 H64B 109.7 . . ?
C65 C64 H64A 109.7 . . ?
C63 C64 H64A 109.7 . . ?
H64B C64 H64A 108.2 . . ?
N1 C65 C64 111.8(4) . . ?
N1 C65 H65A 109.3 . . ?
C64 C65 H65A 109.3 . . ?
N1 C65 H65B 109.3 . . ?
C64 C65 H65B 109.3 . . ?
H65A C65 H65B 107.9 . . ?
N1 C66 C67 121.3(4) . . ?
N1 C66 H66 119.4 . . ?
C67 C66 H66 119.4 . . ?
C66 C67 C78 117.7(4) . . ?
C66 C67 C68 122.6(4) . . ?
C78 C67 C68 119.6(4) . . ?
C69 C68 C67 121.1(4) . . ?
C69 C68 H68 119.5 . . ?
C67 C68 H68 119.5 . . ?
C68 C69 C70 120.4(4) . . ?
C68 C69 H69 119.8 . . ?
C70 C69 H69 119.8 . . ?
C71 C70 C79 118.6(4) . . ?
C71 C70 C69 122.5(4) . . ?
C79 C70 C69 118.9(4) . . ?
N2 C71 C70 120.8(4) . . ?
N2 C71 H71 119.6 . . ?
C70 C71 H71 119.6 . . ?
N2 C72 C73 120.7(4) . . ?
N2 C72 H72 119.6 . . ?
C73 C72 H72 119.6 . . ?
C72 C73 C79 118.6(4) . . ?
C72 C73 C74 122.2(4) . . ?
C79 C73 C74 119.2(4) . . ?
C75 C74 C73 120.9(4) . . ?
C75 C74 H74 119.6 . . ?
C73 C74 H74 119.6 . . ?
C74 C75 C76 120.7(4) . . ?
C74 C75 H75 119.6 . . ?
C76 C75 H75 119.6 . . ?
C77 C76 C78 117.1(4) . . ?
C77 C76 C75 123.5(4) . . ?
C78 C76 C75 119.3(4) . . ?
N1 C77 C76 120.7(4) . . ?
N1 C77 H77 119.6 . . ?
C76 C77 H77 119.6 . . ?
C79 C78 C67 119.7(4) . . ?
C79 C78 C76 119.5(4) . . ?
C67 C78 C76 120.7(4) . . ?
C78 C79 C73 120.3(4) . . ?
C78 C79 C70 120.4(4) . . ?
C73 C79 C70 119.3(4) . . ?
C81 C80 N2 116.8(5) . . ?
C81 C80 H80B 108.1 . . ?
N2 C80 H80B 108.1 . . ?
C81 C80 H80A 108.1 . . ?
N2 C80 H80A 108.1 . . ?
H80B C80 H80A 107.3 . . ?
C82 C81 C80 116.8(7) . . ?
C82 C81 H81B 108.1 . . ?
C80 C81 H81B 108.1 . . ?
C82 C81 H81A 108.1 . . ?
C80 C81 H81A 108.1 . . ?
H81B C81 H81A 107.3 . . ?
C81 C82 H82C 109.5 . . ?
C81 C82 H82B 109.5 . . ?
H82C C82 H82B 109.5 . . ?
C81 C82 H82A 109.5 . . ?
H82C C82 H82A 109.5 . . ?
H82B C82 H82A 109.5 . . ?
N3 C83 C84 177.7(11) . . ?
C83 C84 H84B 109.5 . . ?
C83 C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C83 C84 H84A 109.5 . . ?
H84B C84 H84A 109.5 . . ?
H84C C84 H84A 109.5 . . ?
N4 C85 C86 179.5(12) . . ?
C85 C86 H86B 109.5 . . ?
C85 C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C85 C86 H86A 109.5 . . ?
H86B C86 H86A 109.5 . . ?
H86C C86 H86A 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
C17 O1 C1 C6 -2.2(6) . . . . ?
C17 O1 C1 C2 179.9(4) . . . . ?
C23 O8 C2 C3 -18.5(7) . . . . ?
C23 O8 C2 C1 161.1(4) . . . . ?
C6 C1 C2 C3 0.2(7) . . . . ?
O1 C1 C2 C3 178.2(4) . . . . ?
C6 C1 C2 O8 -179.5(4) . . . . ?
O1 C1 C2 O8 -1.4(6) . . . . ?
O8 C2 C3 C4 -179.8(4) . . . . ?
C1 C2 C3 C4 0.6(7) . . . . ?
C2 C3 C4 C11 176.8(4) . . . . ?
C2 C3 C4 C5 -0.8(7) . . . . ?
C3 C4 C5 C8 179.9(4) . . . . ?
C11 C4 C5 C8 2.1(6) . . . . ?
C3 C4 C5 C6 0.4(6) . . . . ?
C11 C4 C5 C6 -177.4(4) . . . . ?
O1 C1 C6 C5 -178.4(4) . . . . ?
C2 C1 C6 C5 -0.6(7) . . . . ?
C8 C5 C6 C1 -179.2(4) . . . . ?
C4 C5 C6 C1 0.3(6) . . . . ?
C6 C5 C8 C9 175.6(4) . . . . ?
C4 C5 C8 C9 -3.8(6) . . . . ?
C6 C5 C8 C7 -2.4(6) . . . . ?
C4 C5 C8 C7 178.1(4) . . . . ?
C5 C8 C9 C10 2.2(6) . . . . ?
C7 C8 C9 C10 -179.8(4) . . . . ?
C5 C8 C9 C16 -175.8(4) . . . . ?
C7 C8 C9 C16 2.3(6) . . . . ?
C8 C9 C10 C11 1.2(6) . . . . ?
C16 C9 C10 C11 179.2(4) . . . . ?
C8 C9 C10 C13 -177.2(4) . . . . ?
C16 C9 C10 C13 0.8(6) . . . . ?
C13 C10 C11 C4 175.4(4) . . . . ?
C9 C10 C11 C4 -2.9(6) . . . . ?
C13 C10 C11 C12 -3.7(6) . . . . ?
C9 C10 C11 C12 178.0(4) . . . . ?
C3 C4 C11 C10 -176.3(4) . . . . ?
C5 C4 C11 C10 1.3(6) . . . . ?
C3 C4 C11 C12 2.7(7) . . . . ?
C5 C4 C11 C12 -179.6(4) . . . . ?
C11 C10 C13 C14 -174.0(4) . . . . ?
C9 C10 C13 C14 4.3(6) . . . . ?
C56 O9 C14 C13 1.7(6) . . . . ?
C56 O9 C14 C15 179.3(4) . . . . ?
C10 C13 C14 O9 172.6(4) . . . . ?
C10 C13 C14 C15 -5.0(6) . . . . ?
C57 O16 C15 C16 6.9(6) . . . . ?
C57 O16 C15 C14 -172.3(4) . . . . ?
O9 C14 C15 C16 -177.4(4) . . . . ?
C13 C14 C15 C16 0.4(6) . . . . ?
O9 C14 C15 O16 1.8(5) . . . . ?
C13 C14 C15 O16 179.6(4) . . . . ?
O16 C15 C16 C9 -174.2(4) . . . . ?
C14 C15 C16 C9 4.9(6) . . . . ?
C8 C9 C16 C15 172.5(4) . . . . ?
C10 C9 C16 C15 -5.5(6) . . . . ?
C1 O1 C17 C18 174.8(4) . . . . ?
C19 O2 C18 C17 78.0(6) . . . . ?
O1 C17 C18 O2 61.7(6) . . . . ?
C18 O2 C19 C20 -163.4(5) . . . . ?
C21 O3 C20 C19 -82.1(8) . . . . ?
O2 C19 C20 O3 86.7(7) . . . . ?
C20 O3 C21 C22 167.3(5) . . . . ?
C30 O4 C22 C21 -172.5(4) . . . . ?
O3 C21 C22 O4 63.6(5) . . . . ?
C2 O8 C23 C24 175.2(4) . . . . ?
C25 O7 C24 C23 165.8(4) . . . . ?
O8 C23 C24 O7 -79.8(5) . . . . ?
C24 O7 C25 C26 161.9(4) . . . . ?
C27 O6 C26 C25 -171.0(4) . . . . ?
O7 C25 C26 O6 62.8(6) . . . . ?
C26 O6 C27 C28 179.0(4) . . . . ?
C29 O5 C28 C27 165.1(4) . . . . ?
O6 C27 C28 O5 -69.9(5) . . . . ?
C28 O5 C29 C30 -68.7(5) . . . . ?
C28 O5 C29 C34 113.2(4) . . . . ?
C34 C29 C30 C31 0.5(6) . . . . ?
O5 C29 C30 C31 -177.5(4) . . . . ?
C34 C29 C30 O4 -176.7(3) . . . . ?
O5 C29 C30 O4 5.3(6) . . . . ?
C22 O4 C30 C31 83.8(5) . . . . ?
C22 O4 C30 C29 -98.9(5) . . . . ?
C29 C30 C31 C32 -0.6(6) . . . . ?
O4 C30 C31 C32 176.6(4) . . . . ?
C30 C31 C32 C33 -0.4(6) . . . . ?
C30 C31 C32 C43 -178.4(4) . . . . ?
C31 C32 C33 C34 1.4(6) . . . . ?
C43 C32 C33 C34 179.7(3) . . . . ?
C31 C32 C33 C36 -176.6(3) . . . . ?
C43 C32 C33 C36 1.7(5) . . . . ?
C32 C33 C34 C29 -1.5(6) . . . . ?
C36 C33 C34 C29 176.3(3) . . . . ?
C30 C29 C34 C33 0.5(6) . . . . ?
O5 C29 C34 C33 178.6(3) . . . . ?
C34 C33 C36 C35 0.6(5) . . . . ?
C32 C33 C36 C35 178.5(3) . . . . ?
C34 C33 C36 C37 -124.1(4) . . . . ?
C32 C33 C36 C37 53.8(4) . . . . ?
C34 C33 C36 C45 126.1(4) . . . . ?
C32 C33 C36 C45 -56.0(4) . . . . ?
C35 C36 C37 C38 -0.4(5) . . . . ?
C33 C36 C37 C38 124.6(4) . . . . ?
C45 C36 C37 C38 -125.5(4) . . . . ?
C35 C36 C37 C42 179.7(3) . . . . ?
C33 C36 C37 C42 -55.3(4) . . . . ?
C45 C36 C37 C42 54.7(4) . . . . ?
C42 C37 C38 C39 -1.8(6) . . . . ?
C36 C37 C38 C39 178.3(4) . . . . ?
C37 C38 C39 C40 0.9(6) . . . . ?
C38 C39 C40 C41 0.3(6) . . . . ?
C39 C40 C41 C42 -0.5(6) . . . . ?
C40 C41 C42 C37 -0.5(6) . . . . ?
C40 C41 C42 C43 -179.8(4) . . . . ?
C38 C37 C42 C41 1.6(6) . . . . ?
C36 C37 C42 C41 -178.5(3) . . . . ?
C38 C37 C42 C43 -178.9(3) . . . . ?
C36 C37 C42 C43 0.9(5) . . . . ?
C41 C42 C43 C44 -1.7(6) . . . . ?
C37 C42 C43 C44 178.9(4) . . . . ?
C41 C42 C43 C32 -126.0(4) . . . . ?
C37 C42 C43 C32 54.5(4) . . . . ?
C41 C42 C43 C46 124.0(4) . . . . ?
C37 C42 C43 C46 -55.4(4) . . . . ?
C31 C32 C43 C44 -2.4(6) . . . . ?
C33 C32 C43 C44 179.4(4) . . . . ?
C31 C32 C43 C42 122.3(4) . . . . ?
C33 C32 C43 C42 -55.9(4) . . . . ?
C31 C32 C43 C46 -128.7(4) . . . . ?
C33 C32 C43 C46 53.1(4) . . . . ?
C35 C36 C45 C50 -2.2(5) . . . . ?
C37 C36 C45 C50 122.5(4) . . . . ?
C33 C36 C45 C50 -127.6(4) . . . . ?
C35 C36 C45 C46 -179.9(3) . . . . ?
C37 C36 C45 C46 -55.2(4) . . . . ?
C33 C36 C45 C46 54.7(4) . . . . ?
C50 C45 C46 C47 -0.8(6) . . . . ?
C36 C45 C46 C47 177.1(3) . . . . ?
C50 C45 C46 C43 -177.6(3) . . . . ?
C36 C45 C46 C43 0.2(5) . . . . ?
C44 C43 C46 C47 3.5(6) . . . . ?
C42 C43 C46 C47 -121.7(4) . . . . ?
C32 C43 C46 C47 128.9(4) . . . . ?
C44 C43 C46 C45 -179.9(4) . . . . ?
C42 C43 C46 C45 54.9(4) . . . . ?
C32 C43 C46 C45 -54.6(4) . . . . ?
C45 C46 C47 C48 -1.7(6) . . . . ?
C43 C46 C47 C48 174.7(4) . . . . ?
C46 C47 C48 O13 178.8(4) . . . . ?
C46 C47 C48 C49 2.4(6) . . . . ?
C62 O13 C48 C47 106.2(5) . . . . ?
C62 O13 C48 C49 -77.4(6) . . . . ?
C51 O12 C49 C48 179.8(3) . . . . ?
C51 O12 C49 C50 0.8(6) . . . . ?
C47 C48 C49 O12 -179.7(4) . . . . ?
O13 C48 C49 O12 3.9(5) . . . . ?
C47 C48 C49 C50 -0.6(6) . . . . ?
O13 C48 C49 C50 -176.9(3) . . . . ?
C46 C45 C50 C49 2.6(6) . . . . ?
C36 C45 C50 C49 -175.0(3) . . . . ?
O12 C49 C50 C45 177.1(4) . . . . ?
C48 C49 C50 C45 -1.9(6) . . . . ?
C49 O12 C51 C52 -177.2(3) . . . . ?
C53 O11 C52 C51 153.4(4) . . . . ?
O12 C51 C52 O11 -79.8(5) . . . . ?
C52 O11 C53 C54 168.9(4) . . . . ?
C55 O10 C54 C53 -178.7(4) . . . . ?
O11 C53 C54 O10 63.6(5) . . . . ?
C54 O10 C55 C56 159.9(4) . . . . ?
C14 O9 C56 C55 -163.0(4) . . . . ?
O10 C55 C56 O9 69.8(5) . . . . ?
C15 O16 C57 C58 155.7(4) . . . . ?
C59 O15 C58 C57 -158.6(6) . . . . ?
O16 C57 C58 O15 -66.0(6) . . . . ?
C58 O15 C59 C60 -169.1(6) . . . . ?
C61 O14 C60 C59 170.5(7) . . . . ?
O15 C59 C60 O14 -59.4(10) . . . . ?
C60 O14 C61 C62 178.0(7) . . . . ?
O14 C61 C62 O13 53.8(10) . . . . ?
C48 O13 C62 C61 153.5(6) . . . . ?
C66 N1 C65 C64 -106.9(5) . . . . ?
C77 N1 C65 C64 70.8(6) . . . . ?
C63 C64 C65 N1 172.4(4) . . . . ?
C77 N1 C66 C67 -1.9(6) . . . . ?
C65 N1 C66 C67 175.7(4) . . . . ?
N1 C66 C67 C78 0.1(6) . . . . ?
N1 C66 C67 C68 -177.4(4) . . . . ?
C66 C67 C68 C69 177.3(4) . . . . ?
C78 C67 C68 C69 -0.2(6) . . . . ?
C67 C68 C69 C70 -0.5(6) . . . . ?
C68 C69 C70 C71 -178.7(4) . . . . ?
C68 C69 C70 C79 1.0(6) . . . . ?
C72 N2 C71 C70 0.6(6) . . . . ?
C80 N2 C71 C70 -178.3(4) . . . . ?
C79 C70 C71 N2 0.2(6) . . . . ?
C69 C70 C71 N2 179.8(4) . . . . ?
C71 N2 C72 C73 -0.4(7) . . . . ?
C80 N2 C72 C73 178.5(4) . . . . ?
N2 C72 C73 C79 -0.5(6) . . . . ?
N2 C72 C73 C74 -179.5(4) . . . . ?
C72 C73 C74 C75 178.0(4) . . . . ?
C79 C73 C74 C75 -1.0(7) . . . . ?
C73 C74 C75 C76 0.0(7) . . . . ?
C74 C75 C76 C77 -177.7(4) . . . . ?
C74 C75 C76 C78 1.5(6) . . . . ?
C66 N1 C77 C76 1.8(6) . . . . ?
C65 N1 C77 C76 -175.9(4) . . . . ?
C78 C76 C77 N1 0.1(6) . . . . ?
C75 C76 C77 N1 179.3(4) . . . . ?
C66 C67 C78 C79 -177.3(4) . . . . ?
C68 C67 C78 C79 0.3(6) . . . . ?
C66 C67 C78 C76 1.8(6) . . . . ?
C68 C67 C78 C76 179.4(4) . . . . ?
C77 C76 C78 C79 177.2(4) . . . . ?
C75 C76 C78 C79 -2.0(6) . . . . ?
C77 C76 C78 C67 -1.9(6) . . . . ?
C75 C76 C78 C67 178.9(4) . . . . ?
C67 C78 C79 C73 -179.9(4) . . . . ?
C76 C78 C79 C73 1.0(6) . . . . ?
C67 C78 C79 C70 0.3(6) . . . . ?
C76 C78 C79 C70 -178.8(4) . . . . ?
C72 C73 C79 C78 -178.6(4) . . . . ?
C74 C73 C79 C78 0.5(6) . . . . ?
C72 C73 C79 C70 1.2(6) . . . . ?
C74 C73 C79 C70 -179.7(4) . . . . ?
C71 C70 C79 C78 178.8(4) . . . . ?
C69 C70 C79 C78 -0.9(6) . . . . ?
C71 C70 C79 C73 -1.1(6) . . . . ?
C69 C70 C79 C73 179.3(4) . . . . ?
C71 N2 C80 C81 -133.1(6) . . . . ?
C72 N2 C80 C81 48.0(7) . . . . ?
N2 C80 C81 C82 51.0(10) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O17 H17D O5 0.84 2.00 2.822(5) 166.9 .
O17 H17C O7 0.84 2.03 2.865(5) 172.1 .

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         0.965
_refine_diff_density_min         -0.493
_refine_diff_density_rms         0.075
_database_code_depnum_ccdc_archive 'CCDC 979734'
