# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2016

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

data_sa2369d
_database_code_depnum_ccdc_archive 'CCDC 1439430'
_audit_update_record             
;
2015-11-30 deposited with the CCDC.
2016-02-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C76 H92 O20, 2(C16 H22 N2 O2), C16 H10, 4(F6 P), 2(C2 H3 N) '
_chemical_formula_sum            'C128 H152 F24 N6 O24 P4'
_chemical_formula_weight         2738.44

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                   15.198(3)
_cell_length_b                   15.380(4)
_cell_length_c                   16.755(4)
_cell_angle_alpha                79.01(3)
_cell_angle_beta                 69.01(3)
_cell_angle_gamma                60.419(18)
_cell_volume                     3179.6(14)
_cell_formula_units_Z            1
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    8984
_cell_measurement_theta_min      1.63
_cell_measurement_theta_max      27.48

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.430
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1430
_exptl_absorpt_coefficient_mu    0.168
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4820
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2007)'


_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         '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 ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            24865
_diffrn_reflns_av_R_equivalents  0.0843
_diffrn_reflns_av_sigmaI/netI    0.0993
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.30
_diffrn_reflns_theta_max         25.00
_reflns_number_total             11156
_reflns_number_gt                7618
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'Olex2 ver 1.1'
_computing_molecular_graphics    'Olex2 ver 1.1'
_computing_publication_material  'SHELX97 (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         11156
_refine_ls_number_parameters     842
_refine_ls_number_restraints     90
_refine_ls_R_factor_all          0.2324
_refine_ls_R_factor_gt           0.1877
_refine_ls_wR_factor_ref         0.4518
_refine_ls_wR_factor_gt          0.4038
_refine_ls_goodness_of_fit_ref   2.114
_refine_ls_restrained_S_all      2.141
_refine_ls_shift/su_max          0.002
_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 0.2862(2) 0.8910(2) 0.87243(16) 0.0667(7) Uani 1 1 d . . .
P2 P 0.9581(2) 0.3520(2) 0.65794(16) 0.0723(8) Uani 1 1 d . . .
F1 F 0.4064(6) 0.8452(9) 0.8537(5) 0.179(5) Uani 1 1 d . . .
F2 F 0.2652(12) 0.9606(6) 0.9346(5) 0.213(6) Uani 1 1 d . . .
F3 F 0.1711(6) 0.9250(9) 0.8804(6) 0.183(5) Uani 1 1 d . . .
F4 F 0.3106(9) 0.8153(6) 0.8068(5) 0.152(4) Uani 1 1 d . . .
F5 F 0.2936(7) 0.9646(5) 0.7949(4) 0.121(3) Uani 1 1 d . . .
F6 F 0.2846(6) 0.8114(5) 0.9470(4) 0.116(2) Uani 1 1 d . . .
F7 F 0.9906(5) 0.4391(5) 0.6195(4) 0.103(2) Uani 1 1 d . . .
F8 F 0.9283(7) 0.2653(6) 0.6962(4) 0.123(3) Uani 1 1 d . . .
F9 F 0.9303(6) 0.3834(5) 0.7514(4) 0.110(2) Uani 1 1 d . . .
F10 F 0.8381(5) 0.4244(6) 0.6574(4) 0.109(2) Uani 1 1 d . . .
F11 F 1.0766(5) 0.2826(5) 0.6551(4) 0.102(2) Uani 1 1 d . . .
F12 F 0.9876(6) 0.3219(6) 0.5609(4) 0.107(2) Uani 1 1 d . . .
O1 O 0.6318(6) 0.7639(5) 0.5874(4) 0.084(2) Uani 1 1 d U . .
N1A N 0.1371(7) 0.6981(6) 0.0478(5) 0.083(3) Uani 1 1 d . . .
O2 O 0.4476(5) 0.5225(5) 0.1420(4) 0.080(2) Uani 1 1 d . . .
O4 O 0.1453(5) 0.3854(4) 0.8090(4) 0.0622(16) Uani 1 1 d . . .
O5 O 0.1745(5) 0.4450(4) 0.9351(3) 0.0621(16) Uani 1 1 d . . .
O6 O 0.3560(5) 0.3586(5) 0.9949(4) 0.0691(17) Uani 1 1 d . . .
O7 O 0.1208(4) 0.8945(4) 0.4905(3) 0.0525(14) Uani 1 1 d . . .
O9 O 0.5206(5) 0.8585(5) 0.3458(4) 0.0764(19) Uani 1 1 d . . .
O10 O 0.3539(5) 0.9838(5) 0.5514(4) 0.0718(18) Uani 1 1 d . . .
O11 O 0.1670(4) 0.9536(4) 0.5950(3) 0.0552(14) Uani 1 1 d . . .
O12 O 0.5430(7) 0.2298(7) 0.8721(7) 0.134(4) Uani 1 1 d . . .
N1 N 0.7787(6) 0.5964(6) 0.4736(4) 0.0589(18) Uani 1 1 d . . .
N2 N 0.6514(5) 0.4504(6) 0.1762(4) 0.0550(18) Uani 1 1 d . . .
C1 C 0.5842(10) 0.4825(9) 0.6262(8) 0.099(4) Uani 1 1 d U . .
H1 H 0.6022 0.4963 0.6694 0.119 Uiso 1 1 calc R . .
C1A C 0.0555(11) 0.8652(8) 0.1198(8) 0.115(5) Uani 1 1 d . . .
H1AA H 0.0608 0.8538 0.1779 0.173 Uiso 1 1 calc R . .
H1AB H -0.0195 0.9029 0.1224 0.173 Uiso 1 1 calc R . .
H1AC H 0.0930 0.9034 0.0863 0.173 Uiso 1 1 calc R . .
C2 C 0.5181(9) 0.5511(9) 0.5815(6) 0.074(3) Uani 1 1 d U . .
C2A C 0.1050(8) 0.7666(8) 0.0784(5) 0.067(3) Uani 1 1 d . . .
C3 C 0.4655(10) 0.6526(10) 0.6034(9) 0.105(4) Uani 1 1 d U . .
H3 H 0.4833 0.6604 0.6496 0.126 Uiso 1 1 calc R . .
C4 C 0.3939(15) 0.7467(16) 0.5770(12) 0.161(7) Uani 1 1 d U . .
H4 H 0.3644 0.8123 0.5966 0.194 Uiso 1 1 calc R . .
C5 C 0.3803(12) 0.7117(12) 0.5119(10) 0.127(5) Uani 1 1 d U . .
H5 H 0.3336 0.7681 0.4867 0.152 Uiso 1 1 calc R . .
C6 C 0.4069(7) 0.6326(7) 0.4734(6) 0.062(2) Uani 1 1 d U . .
C7 C 0.3738(10) 0.6276(11) 0.4089(8) 0.108(4) Uani 1 1 d U . .
H7 H 0.3277 0.6866 0.3853 0.130 Uiso 1 1 calc R . .
C8 C 0.4824(11) 0.5429(10) 0.5152(9) 0.110(4) Uani 1 1 d U . .
C9 C 0.3427(9) 0.5350(10) 0.1552(8) 0.111(4) Uani 1 1 d . . .
H9A H 0.3315 0.4832 0.1953 0.166 Uiso 1 1 calc R . .
H9B H 0.3364 0.5290 0.1005 0.166 Uiso 1 1 calc R . .
H9C H 0.2891 0.6011 0.1789 0.166 Uiso 1 1 calc R . .
C10 C 0.5281(8) 0.4205(8) 0.1299(6) 0.076(3) Uani 1 1 d . . .
H10A H 0.5258 0.3909 0.0837 0.091 Uiso 1 1 calc R . .
H10B H 0.5172 0.3809 0.1831 0.091 Uiso 1 1 calc R . .
C11 C 0.6348(7) 0.4205(7) 0.1062(5) 0.064(2) Uani 1 1 d . . .
H11A H 0.6925 0.3526 0.0878 0.077 Uiso 1 1 calc R . .
H11B H 0.6401 0.4667 0.0568 0.077 Uiso 1 1 calc R . .
C12 C 0.7078(7) 0.3801(7) 0.2242(6) 0.061(2) Uani 1 1 d . . .
H12 H 0.7323 0.3115 0.2156 0.073 Uiso 1 1 calc R . .
C13 C 0.6105(7) 0.5449(8) 0.1888(6) 0.069(3) Uani 1 1 d . . .
H13 H 0.5668 0.5922 0.1561 0.083 Uiso 1 1 calc R . .
C14 C 0.6303(7) 0.5800(7) 0.2520(5) 0.058(2) Uani 1 1 d . . .
H14 H 0.6019 0.6493 0.2603 0.070 Uiso 1 1 calc R . .
C15 C 0.6923(6) 0.5080(7) 0.2999(5) 0.058(2) Uani 1 1 d . . .
C16 C 0.7304(7) 0.4063(6) 0.2856(5) 0.061(2) Uani 1 1 d . . .
H16 H 0.7717 0.3559 0.3185 0.073 Uiso 1 1 calc R . .
C17 C 0.7194(6) 0.5384(6) 0.3637(5) 0.051(2) Uani 1 1 d . . .
C18 C 0.7030(7) 0.6357(6) 0.3626(5) 0.054(2) Uani 1 1 d . . .
H18 H 0.6720 0.6824 0.3224 0.065 Uiso 1 1 calc R . .
C19 C 0.7306(8) 0.6673(7) 0.4187(5) 0.064(2) Uani 1 1 d . . .
H19 H 0.7166 0.7347 0.4189 0.077 Uiso 1 1 calc R . .
C20 C 0.7671(7) 0.4746(6) 0.4213(5) 0.053(2) Uani 1 1 d . . .
H20 H 0.7805 0.4072 0.4229 0.064 Uiso 1 1 calc R . .
C21 C 0.7966(7) 0.5004(6) 0.4762(5) 0.056(2) Uani 1 1 d . . .
H21 H 0.8289 0.4530 0.5156 0.068 Uiso 1 1 calc R . .
C22 C 0.8032(7) 0.6323(7) 0.5356(6) 0.063(2) Uani 1 1 d . . .
H22A H 0.8240 0.6852 0.5084 0.075 Uiso 1 1 calc R . .
H22B H 0.8635 0.5763 0.5529 0.075 Uiso 1 1 calc R . .
C23 C 0.7059(7) 0.6733(7) 0.6138(6) 0.064(2) Uani 1 1 d . . .
H23A H 0.6761 0.6258 0.6350 0.077 Uiso 1 1 calc R . .
H23B H 0.7248 0.6849 0.6601 0.077 Uiso 1 1 calc R . .
C24 C 0.5456(9) 0.8214(9) 0.6551(8) 0.102(4) Uani 1 1 d . . .
H24A H 0.4970 0.8829 0.6323 0.153 Uiso 1 1 calc R . .
H24B H 0.5716 0.8384 0.6925 0.153 Uiso 1 1 calc R . .
H24C H 0.5079 0.7831 0.6877 0.153 Uiso 1 1 calc R . .
O3 O 0.2941(8) 0.1898(6) 0.7864(6) 0.133(4) Uani 1 1 d U . .
C25 C 0.2359(14) 0.2222(12) 0.8668(10) 0.163(6) Uani 1 1 d U . .
H25A H 0.2766 0.2388 0.8908 0.195 Uiso 1 1 calc R . .
H25B H 0.2233 0.1678 0.9025 0.195 Uiso 1 1 calc R . .
C26 C 0.1311(7) 0.3124(7) 0.8707(6) 0.071(3) Uani 1 1 d . . .
H26A H 0.0835 0.2926 0.8599 0.085 Uiso 1 1 calc R . .
H26B H 0.0970 0.3412 0.9285 0.085 Uiso 1 1 calc R . .
C27 C 0.0923(6) 0.4832(5) 0.8302(4) 0.0447(18) Uani 1 1 d . . .
C28 C 0.6328(16) 0.2068(15) 0.8130(11) 0.156(6) Uani 1 1 d U . .
H28A H 0.6863 0.1878 0.8421 0.187 Uiso 1 1 calc R . .
H28B H 0.6269 0.2691 0.7801 0.187 Uiso 1 1 calc R . .
C29 C 0.5400(9) 0.2483(8) 0.9501(7) 0.089(4) Uani 1 1 d . . .
H29A H 0.5498 0.3082 0.9463 0.106 Uiso 1 1 calc R . .
H29B H 0.5976 0.1907 0.9691 0.106 Uiso 1 1 calc R . .
C30 C 0.4341(9) 0.2651(7) 1.0120(7) 0.078(3) Uani 1 1 d . . .
H30A H 0.4180 0.2119 1.0064 0.094 Uiso 1 1 calc R . .
H30B H 0.4350 0.2626 1.0711 0.094 Uiso 1 1 calc R . .
C31 C 0.2516(8) 0.3806(8) 1.0464(6) 0.077(3) Uani 1 1 d . . .
H31A H 0.2429 0.3899 1.1061 0.093 Uiso 1 1 calc R . .
H31B H 0.2381 0.3241 1.0457 0.093 Uiso 1 1 calc R . .
C32 C 0.1749(7) 0.4718(7) 1.0148(5) 0.057(2) Uani 1 1 d . . .
H32A H 0.1965 0.5252 1.0036 0.069 Uiso 1 1 calc R . .
H32B H 0.1032 0.4959 1.0575 0.069 Uiso 1 1 calc R . .
C33 C 0.1099(6) 0.5196(6) 0.8910(5) 0.052(2) Uani 1 1 d . . .
C34 C 0.0694(6) 0.6207(6) 0.9000(5) 0.0474(19) Uani 1 1 d . . .
H34 H 0.0798 0.6447 0.9423 0.057 Uiso 1 1 calc R . .
C35 C 0.0133(6) 0.6867(5) 0.8462(4) 0.0438(18) Uani 1 1 d . . .
C36 C -0.0058(6) 0.6525(6) 0.7856(4) 0.0445(18) Uani 1 1 d . . .
C37 C 0.0341(6) 0.5492(7) 0.7774(5) 0.054(2) Uani 1 1 d . . .
H37 H 0.0215 0.5251 0.7366 0.065 Uiso 1 1 calc R . .
C38 C -0.0090(8) 0.8391(6) 0.9060(5) 0.059(2) Uani 1 1 d . . .
H38A H -0.0459 0.8243 0.9639 0.089 Uiso 1 1 calc R . .
H38B H -0.0347 0.9115 0.8984 0.089 Uiso 1 1 calc R . .
H38C H 0.0677 0.8057 0.8973 0.089 Uiso 1 1 calc R . .
C39 C -0.0304(6) 0.8026(6) 0.8429(5) 0.051(2) Uani 1 1 d . . .
C40 C -0.0698(6) 0.7341(6) 0.7292(5) 0.0480(19) Uani 1 1 d . . .
C41 C -0.0908(6) 0.6966(6) 0.6663(5) 0.050(2) Uani 1 1 d . . .
H41A H -0.0236 0.6456 0.6311 0.075 Uiso 1 1 calc R . .
H41B H -0.1242 0.7521 0.6297 0.075 Uiso 1 1 calc R . .
H41C H -0.1385 0.6672 0.6967 0.075 Uiso 1 1 calc R . .
C42 C 0.0156(6) 0.8283(6) 0.7480(5) 0.050(2) Uani 1 1 d . . .
C43 C -0.0054(6) 0.7903(5) 0.6888(5) 0.0477(19) Uani 1 1 d . . .
C44 C 0.0294(6) 0.8111(6) 0.6017(4) 0.048(2) Uani 1 1 d . . .
H44 H 0.0153 0.7875 0.5616 0.057 Uiso 1 1 calc R . .
C45 C 0.0857(6) 0.8676(6) 0.5735(5) 0.052(2) Uani 1 1 d . . .
C46 C 0.1109(6) 0.8994(6) 0.6325(5) 0.051(2) Uani 1 1 d . . .
C47 C 0.0751(6) 0.8784(6) 0.7184(4) 0.0448(18) Uani 1 1 d . . .
H47 H 0.0922 0.8993 0.7581 0.054 Uiso 1 1 calc R . .
C48 C 0.0925(7) 0.8678(7) 0.4285(5) 0.064(3) Uani 1 1 d . . .
H48A H 0.0143 0.9012 0.4409 0.077 Uiso 1 1 calc R . .
H48B H 0.1195 0.7945 0.4287 0.077 Uiso 1 1 calc R . .
C49 C 0.1441(8) 0.9031(7) 0.3443(5) 0.076(3) Uani 1 1 d . . .
H49A H 0.1148 0.9030 0.3002 0.091 Uiso 1 1 calc R . .
H49B H 0.1312 0.9719 0.3488 0.091 Uiso 1 1 calc R . .
O8 O 0.2548(6) 0.8360(5) 0.3222(5) 0.101(3) Uani 1 1 d U . .
C50 C 0.3257(16) 0.8636(14) 0.2439(11) 0.164(7) Uani 1 1 d U . .
H50A H 0.2838 0.9301 0.2211 0.196 Uiso 1 1 calc R . .
H50B H 0.3826 0.8654 0.2581 0.196 Uiso 1 1 calc R . .
C51 C 0.5436(8) 0.9305(7) 0.2805(6) 0.078(3) Uani 1 1 d . . .
H51A H 0.4764 0.9877 0.2745 0.094 Uiso 1 1 calc R . .
H51B H 0.5822 0.9563 0.2976 0.094 Uiso 1 1 calc R . .
C52 C 0.4896(8) 0.8931(8) 0.4296(6) 0.079(3) Uani 1 1 d . . .
H52A H 0.5323 0.9256 0.4284 0.094 Uiso 1 1 calc R . .
H52B H 0.5071 0.8345 0.4689 0.094 Uiso 1 1 calc R . .
C53 C 0.3717(7) 0.9667(7) 0.4656(7) 0.074(3) Uani 1 1 d . . .
H53A H 0.3541 1.0302 0.4321 0.089 Uiso 1 1 calc R . .
H53B H 0.3269 0.9383 0.4632 0.089 Uiso 1 1 calc R . .
C54 C 0.2506(7) 1.0495(7) 0.5955(5) 0.058(2) Uani 1 1 d . . .
H54A H 0.2141 1.0939 0.5540 0.070 Uiso 1 1 calc R . .
H54B H 0.2525 1.0918 0.6320 0.070 Uiso 1 1 calc R . .
C55 C 0.1870(7) 0.9963(7) 0.6515(5) 0.065(2) Uani 1 1 d . . .
H55A H 0.2279 0.9433 0.6868 0.078 Uiso 1 1 calc R . .
H55B H 0.1190 1.0444 0.6900 0.078 Uiso 1 1 calc R . .
C56 C -0.1711(6) 0.8083(6) 0.7952(5) 0.050(2) Uani 1 1 d . . .
C57 C -0.2764(7) 0.8393(6) 0.7969(5) 0.059(2) Uani 1 1 d . . .
H57 H -0.2906 0.8141 0.7580 0.071 Uiso 1 1 calc R . .
C58 C -0.3594(7) 0.9100(7) 0.8595(6) 0.068(3) Uani 1 1 d . . .
H58 H -0.4310 0.9351 0.8610 0.081 Uiso 1 1 calc R . .
C59 C -0.3389(7) 0.9435(7) 0.9185(6) 0.070(3) Uani 1 1 d . . .
H59 H -0.3963 0.9888 0.9613 0.084 Uiso 1 1 calc R . .
C60 C -0.2350(7) 0.9113(6) 0.9154(5) 0.061(2) Uani 1 1 d . . .
H60 H -0.2210 0.9344 0.9559 0.074 Uiso 1 1 calc R . .
C61 C -0.1526(6) 0.8457(6) 0.8536(4) 0.049(2) Uani 1 1 d . . .
C62 C 0.3943(11) 0.1195(9) 0.7968(7) 0.098(4) Uani 1 1 d U . .
H62A H 0.4277 0.1540 0.8100 0.117 Uiso 1 1 calc R . .
H62B H 0.3859 0.0717 0.8441 0.117 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 F2 1.477(7) . ?
P1 F3 1.519(9) . ?
P1 F1 1.528(8) . ?
P1 F5 1.563(6) . ?
P1 F4 1.572(7) . ?
P1 F6 1.576(6) . ?
P2 F11 1.563(7) . ?
P2 F8 1.568(7) . ?
P2 F9 1.573(6) . ?
P2 F7 1.596(7) . ?
P2 F10 1.603(7) . ?
P2 F12 1.619(6) . ?
O1 C24 1.400(11) . ?
O1 C23 1.406(11) . ?
N1A C2A 1.063(11) . ?
O2 C10 1.430(12) . ?
O2 C9 1.444(13) . ?
O4 C27 1.357(9) . ?
O4 C26 1.419(10) . ?
O5 C33 1.382(9) . ?
O5 C32 1.475(10) . ?
O6 C30 1.400(10) . ?
O6 C31 1.406(11) . ?
O7 C45 1.363(9) . ?
O7 C48 1.445(10) . ?
O9 C52 1.427(11) . ?
O9 C51 1.480(10) . ?
O10 C54 1.386(10) . ?
O10 C53 1.416(11) . ?
O11 C46 1.391(9) . ?
O11 C55 1.435(10) . ?
O12 C28 1.286(18) . ?
O12 C29 1.371(12) . ?
N1 C21 1.358(11) . ?
N1 C19 1.371(11) . ?
N1 C22 1.491(10) . ?
N2 C13 1.295(11) . ?
N2 C12 1.340(11) . ?
N2 C11 1.478(10) . ?
C1 C2 1.370(16) . ?
C1 C7 1.632(17) 2_666 ?
C1 H1 0.9500 . ?
C1A C2A 1.500(14) . ?
C1A H1AA 0.9800 . ?
C1A H1AB 0.9800 . ?
C1A H1AC 0.9800 . ?
C2 C3 1.410(16) . ?
C2 C8 1.448(18) . ?
C3 C4 1.42(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.42(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.299(16) . ?
C5 H5 0.9500 . ?
C6 C7 1.375(15) . ?
C6 C8 1.535(18) . ?
C7 C1 1.632(17) 2_666 ?
C7 H7 0.9500 . ?
C8 C8 1.29(2) 2_666 ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.524(13) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C16 1.375(12) . ?
C12 H12 0.9500 . ?
C13 C14 1.451(12) . ?
C13 H13 0.9500 . ?
C14 C15 1.390(12) . ?
C14 H14 0.9500 . ?
C15 C16 1.411(11) . ?
C15 C17 1.492(12) . ?
C16 H16 0.9500 . ?
C17 C20 1.364(11) . ?
C17 C18 1.387(11) . ?
C18 C19 1.397(12) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 C21 1.348(11) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C22 C23 1.519(12) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
O3 C25 1.347(15) . ?
O3 C62 1.419(15) . ?
C25 C26 1.499(17) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C37 1.387(11) . ?
C27 C33 1.407(11) . ?
C28 C50 1.329(18) 2_666 ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.493(15) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.467(12) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.378(11) . ?
C34 C35 1.384(11) . ?
C34 H34 0.9500 . ?
C35 C36 1.400(10) . ?
C35 C39 1.562(11) . ?
C36 C37 1.408(11) . ?
C36 C40 1.554(11) . ?
C37 H37 0.9500 . ?
C38 C39 1.481(11) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C42 1.552(10) . ?
C39 C61 1.584(11) . ?
C40 C41 1.483(10) . ?
C40 C43 1.516(10) . ?
C40 C56 1.556(10) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 C47 1.370(10) . ?
C42 C43 1.436(11) . ?
C43 C44 1.396(10) . ?
C44 C45 1.414(11) . ?
C44 H44 0.9500 . ?
C45 C46 1.415(11) . ?
C46 C47 1.381(10) . ?
C47 H47 0.9500 . ?
C48 C49 1.495(11) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 O8 1.420(12) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
O8 C50 1.514(17) . ?
C50 C28 1.329(18) 2_666 ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 C62 1.396(13) 2_666 ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 C53 1.529(12) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 C55 1.523(11) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 C61 1.393(11) . ?
C56 C57 1.417(12) . ?
C57 C58 1.417(11) . ?
C57 H57 0.9500 . ?
C58 C59 1.383(13) . ?
C58 H58 0.9500 . ?
C59 C60 1.386(12) . ?
C59 H59 0.9500 . ?
C60 C61 1.371(10) . ?
C60 H60 0.9500 . ?
C62 C51 1.396(13) 2_666 ?
C62 H62A 0.9900 . ?
C62 H62B 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
F2 P1 F3 97.3(7) . . ?
F2 P1 F1 91.9(7) . . ?
F3 P1 F1 170.8(6) . . ?
F2 P1 F5 93.6(4) . . ?
F3 P1 F5 90.2(5) . . ?
F1 P1 F5 89.0(5) . . ?
F2 P1 F4 178.9(7) . . ?
F3 P1 F4 83.7(6) . . ?
F1 P1 F4 87.2(6) . . ?
F5 P1 F4 87.0(4) . . ?
F2 P1 F6 89.0(4) . . ?
F3 P1 F6 91.7(5) . . ?
F1 P1 F6 88.7(5) . . ?
F5 P1 F6 176.5(5) . . ?
F4 P1 F6 90.3(4) . . ?
F11 P2 F8 91.5(4) . . ?
F11 P2 F9 90.2(4) . . ?
F8 P2 F9 89.3(4) . . ?
F11 P2 F7 87.4(4) . . ?
F8 P2 F7 178.9(5) . . ?
F9 P2 F7 90.4(4) . . ?
F11 P2 F10 177.9(4) . . ?
F8 P2 F10 89.8(4) . . ?
F9 P2 F10 91.4(4) . . ?
F7 P2 F10 91.3(4) . . ?
F11 P2 F12 89.8(4) . . ?
F8 P2 F12 92.1(4) . . ?
F9 P2 F12 178.6(4) . . ?
F7 P2 F12 88.2(4) . . ?
F10 P2 F12 88.6(4) . . ?
C24 O1 C23 113.6(8) . . ?
C10 O2 C9 113.1(8) . . ?
C27 O4 C26 120.1(6) . . ?
C33 O5 C32 117.9(6) . . ?
C30 O6 C31 114.3(8) . . ?
C45 O7 C48 117.0(6) . . ?
C52 O9 C51 110.2(7) . . ?
C54 O10 C53 115.6(7) . . ?
C46 O11 C55 117.0(6) . . ?
C28 O12 C29 115.0(13) . . ?
C21 N1 C19 122.6(8) . . ?
C21 N1 C22 121.0(8) . . ?
C19 N1 C22 116.2(7) . . ?
C13 N2 C12 122.1(8) . . ?
C13 N2 C11 118.1(8) . . ?
C12 N2 C11 119.8(7) . . ?
C2 C1 C7 106.9(12) . 2_666 ?
C2 C1 H1 126.5 . . ?
C7 C1 H1 126.5 2_666 . ?
C2A C1A H1AA 109.5 . . ?
C2A C1A H1AB 109.5 . . ?
H1AA C1A H1AB 109.5 . . ?
C2A C1A H1AC 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?
C1 C2 C3 118.4(12) . . ?
C1 C2 C8 133.5(12) . . ?
C3 C2 C8 108.0(12) . . ?
N1A C2A C1A 177.3(13) . . ?
C2 C3 C4 138.9(16) . . ?
C2 C3 H3 110.6 . . ?
C4 C3 H3 110.6 . . ?
C5 C4 C3 97.8(16) . . ?
C5 C4 H4 131.1 . . ?
C3 C4 H4 131.1 . . ?
C6 C5 C4 144.5(18) . . ?
C6 C5 H5 107.8 . . ?
C4 C5 H5 107.8 . . ?
C5 C6 C7 127.8(14) . . ?
C5 C6 C8 106.6(12) . . ?
C7 C6 C8 125.6(10) . . ?
C6 C7 C1 118.1(12) . 2_666 ?
C6 C7 H7 120.9 . . ?
C1 C7 H7 120.9 2_666 . ?
C8 C8 C2 120(2) 2_666 . ?
C8 C8 C6 115.4(19) 2_666 . ?
C2 C8 C6 124.1(10) . . ?
O2 C9 H9A 109.5 . . ?
O2 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
O2 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
O2 C10 C11 107.0(8) . . ?
O2 C10 H10A 110.3 . . ?
C11 C10 H10A 110.3 . . ?
O2 C10 H10B 110.3 . . ?
C11 C10 H10B 110.3 . . ?
H10A C10 H10B 108.6 . . ?
N2 C11 C10 114.1(6) . . ?
N2 C11 H11A 108.7 . . ?
C10 C11 H11A 108.7 . . ?
N2 C11 H11B 108.7 . . ?
C10 C11 H11B 108.7 . . ?
H11A C11 H11B 107.6 . . ?
N2 C12 C16 120.6(8) . . ?
N2 C12 H12 119.7 . . ?
C16 C12 H12 119.7 . . ?
N2 C13 C14 121.2(9) . . ?
N2 C13 H13 119.4 . . ?
C14 C13 H13 119.4 . . ?
C15 C14 C13 117.3(8) . . ?
C15 C14 H14 121.3 . . ?
C13 C14 H14 121.3 . . ?
C14 C15 C16 118.6(9) . . ?
C14 C15 C17 120.3(8) . . ?
C16 C15 C17 121.1(8) . . ?
C12 C16 C15 120.0(9) . . ?
C12 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C20 C17 C18 115.7(8) . . ?
C20 C17 C15 124.3(8) . . ?
C18 C17 C15 119.8(8) . . ?
C17 C18 C19 122.3(8) . . ?
C17 C18 H18 118.8 . . ?
C19 C18 H18 118.8 . . ?
N1 C19 C18 116.8(8) . . ?
N1 C19 H19 121.6 . . ?
C18 C19 H19 121.6 . . ?
C21 C20 C17 124.6(8) . . ?
C21 C20 H20 117.7 . . ?
C17 C20 H20 117.7 . . ?
C20 C21 N1 117.9(8) . . ?
C20 C21 H21 121.1 . . ?
N1 C21 H21 121.1 . . ?
N1 C22 C23 109.6(7) . . ?
N1 C22 H22A 109.8 . . ?
C23 C22 H22A 109.8 . . ?
N1 C22 H22B 109.8 . . ?
C23 C22 H22B 109.8 . . ?
H22A C22 H22B 108.2 . . ?
O1 C23 C22 106.3(8) . . ?
O1 C23 H23A 110.5 . . ?
C22 C23 H23A 110.5 . . ?
O1 C23 H23B 110.5 . . ?
C22 C23 H23B 110.5 . . ?
H23A C23 H23B 108.7 . . ?
O1 C24 H24A 109.5 . . ?
O1 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
O1 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C25 O3 C62 101.6(12) . . ?
O3 C25 C26 112.2(13) . . ?
O3 C25 H25A 109.2 . . ?
C26 C25 H25A 109.2 . . ?
O3 C25 H25B 109.2 . . ?
C26 C25 H25B 109.2 . . ?
H25A C25 H25B 107.9 . . ?
O4 C26 C25 110.5(9) . . ?
O4 C26 H26A 109.5 . . ?
C25 C26 H26A 109.5 . . ?
O4 C26 H26B 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 108.1 . . ?
O4 C27 C37 115.9(7) . . ?
O4 C27 C33 122.8(7) . . ?
C37 C27 C33 120.2(7) . . ?
O12 C28 C50 122.9(18) . 2_666 ?
O12 C28 H28A 106.6 . . ?
C50 C28 H28A 106.6 2_666 . ?
O12 C28 H28B 106.6 . . ?
C50 C28 H28B 106.6 2_666 . ?
H28A C28 H28B 106.6 . . ?
O12 C29 C30 107.6(10) . . ?
O12 C29 H29A 110.2 . . ?
C30 C29 H29A 110.2 . . ?
O12 C29 H29B 110.2 . . ?
C30 C29 H29B 110.2 . . ?
H29A C29 H29B 108.5 . . ?
O6 C30 C29 109.1(9) . . ?
O6 C30 H30A 109.9 . . ?
C29 C30 H30A 109.9 . . ?
O6 C30 H30B 109.9 . . ?
C29 C30 H30B 109.9 . . ?
H30A C30 H30B 108.3 . . ?
O6 C31 C32 110.2(7) . . ?
O6 C31 H31A 109.6 . . ?
C32 C31 H31A 109.6 . . ?
O6 C31 H31B 109.6 . . ?
C32 C31 H31B 109.6 . . ?
H31A C31 H31B 108.1 . . ?
C31 C32 O5 106.4(7) . . ?
C31 C32 H32A 110.4 . . ?
O5 C32 H32A 110.4 . . ?
C31 C32 H32B 110.4 . . ?
O5 C32 H32B 110.4 . . ?
H32A C32 H32B 108.6 . . ?
C34 C33 O5 125.2(8) . . ?
C34 C33 C27 121.1(7) . . ?
O5 C33 C27 113.6(7) . . ?
C33 C34 C35 118.8(7) . . ?
C33 C34 H34 120.6 . . ?
C35 C34 H34 120.6 . . ?
C34 C35 C36 121.1(7) . . ?
C34 C35 C39 125.6(7) . . ?
C36 C35 C39 113.2(7) . . ?
C35 C36 C37 119.9(7) . . ?
C35 C36 C40 116.2(6) . . ?
C37 C36 C40 123.9(7) . . ?
C27 C37 C36 118.7(8) . . ?
C27 C37 H37 120.6 . . ?
C36 C37 H37 120.6 . . ?
C39 C38 H38A 109.5 . . ?
C39 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C39 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C38 C39 C42 115.3(7) . . ?
C38 C39 C35 113.5(7) . . ?
C42 C39 C35 105.2(6) . . ?
C38 C39 C61 114.7(6) . . ?
C42 C39 C61 102.7(6) . . ?
C35 C39 C61 104.1(7) . . ?
C41 C40 C43 113.7(6) . . ?
C41 C40 C36 115.4(6) . . ?
C43 C40 C36 103.5(6) . . ?
C41 C40 C56 114.8(7) . . ?
C43 C40 C56 104.2(6) . . ?
C36 C40 C56 103.8(6) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C47 C42 C43 120.0(7) . . ?
C47 C42 C39 126.3(8) . . ?
C43 C42 C39 113.6(7) . . ?
C44 C43 C42 119.0(7) . . ?
C44 C43 C40 125.9(7) . . ?
C42 C43 C40 115.1(6) . . ?
C43 C44 C45 119.6(7) . . ?
C43 C44 H44 120.2 . . ?
C45 C44 H44 120.2 . . ?
O7 C45 C44 124.5(7) . . ?
O7 C45 C46 115.0(7) . . ?
C44 C45 C46 120.5(7) . . ?
C47 C46 O11 127.4(8) . . ?
C47 C46 C45 118.8(7) . . ?
O11 C46 C45 113.7(6) . . ?
C42 C47 C46 122.0(7) . . ?
C42 C47 H47 119.0 . . ?
C46 C47 H47 119.0 . . ?
O7 C48 C49 105.0(8) . . ?
O7 C48 H48A 110.7 . . ?
C49 C48 H48A 110.7 . . ?
O7 C48 H48B 110.7 . . ?
C49 C48 H48B 110.7 . . ?
H48A C48 H48B 108.8 . . ?
O8 C49 C48 106.9(7) . . ?
O8 C49 H49A 110.3 . . ?
C48 C49 H49A 110.3 . . ?
O8 C49 H49B 110.3 . . ?
C48 C49 H49B 110.3 . . ?
H49A C49 H49B 108.6 . . ?
C49 O8 C50 116.5(10) . . ?
C28 C50 O8 106.1(15) 2_666 . ?
C28 C50 H50A 110.5 2_666 . ?
O8 C50 H50A 110.5 . . ?
C28 C50 H50B 110.5 2_666 . ?
O8 C50 H50B 110.5 . . ?
H50A C50 H50B 108.7 . . ?
C62 C51 O9 107.9(8) 2_666 . ?
C62 C51 H51A 110.1 2_666 . ?
O9 C51 H51A 110.1 . . ?
C62 C51 H51B 110.1 2_666 . ?
O9 C51 H51B 110.1 . . ?
H51A C51 H51B 108.4 . . ?
O9 C52 C53 115.0(9) . . ?
O9 C52 H52A 108.5 . . ?
C53 C52 H52A 108.5 . . ?
O9 C52 H52B 108.5 . . ?
C53 C52 H52B 108.5 . . ?
H52A C52 H52B 107.5 . . ?
O10 C53 C52 106.8(8) . . ?
O10 C53 H53A 110.4 . . ?
C52 C53 H53A 110.4 . . ?
O10 C53 H53B 110.4 . . ?
C52 C53 H53B 110.4 . . ?
H53A C53 H53B 108.6 . . ?
O10 C54 C55 112.9(7) . . ?
O10 C54 H54A 109.0 . . ?
C55 C54 H54A 109.0 . . ?
O10 C54 H54B 109.0 . . ?
C55 C54 H54B 109.0 . . ?
H54A C54 H54B 107.8 . . ?
O11 C55 C54 106.9(6) . . ?
O11 C55 H55A 110.3 . . ?
C54 C55 H55A 110.3 . . ?
O11 C55 H55B 110.3 . . ?
C54 C55 H55B 110.3 . . ?
H55A C55 H55B 108.6 . . ?
C61 C56 C57 120.5(7) . . ?
C61 C56 C40 115.5(7) . . ?
C57 C56 C40 124.0(7) . . ?
C58 C57 C56 116.6(8) . . ?
C58 C57 H57 121.7 . . ?
C56 C57 H57 121.7 . . ?
C59 C58 C57 121.6(8) . . ?
C59 C58 H58 119.2 . . ?
C57 C58 H58 119.2 . . ?
C58 C59 C60 120.3(8) . . ?
C58 C59 H59 119.9 . . ?
C60 C59 H59 119.9 . . ?
C61 C60 C59 119.6(9) . . ?
C61 C60 H60 120.2 . . ?
C59 C60 H60 120.2 . . ?
C60 C61 C56 121.3(8) . . ?
C60 C61 C39 124.9(8) . . ?
C56 C61 C39 113.8(6) . . ?
C51 C62 O3 106.3(10) 2_666 . ?
C51 C62 H62A 110.5 2_666 . ?
O3 C62 H62A 110.5 . . ?
C51 C62 H62B 110.5 2_666 . ?
O3 C62 H62B 110.5 . . ?
H62A C62 H62B 108.7 . . ?

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
C7 C1 C2 C3 176.2(9) 2_666 . . . ?
C7 C1 C2 C8 0.3(17) 2_666 . . . ?
C1 C2 C3 C4 179.2(16) . . . . ?
C8 C2 C3 C4 -4(2) . . . . ?
C2 C3 C4 C5 2(2) . . . . ?
C3 C4 C5 C6 1(3) . . . . ?
C4 C5 C6 C7 178.8(18) . . . . ?
C4 C5 C6 C8 0(2) . . . . ?
C5 C6 C7 C1 -177.7(10) . . . 2_666 ?
C8 C6 C7 C1 1.2(15) . . . 2_666 ?
C1 C2 C8 C8 -3(2) . . . 2_666 ?
C3 C2 C8 C8 -178.9(14) . . . 2_666 ?
C1 C2 C8 C6 -179.6(11) . . . . ?
C3 C2 C8 C6 4.1(15) . . . . ?
C5 C6 C8 C8 -179.8(14) . . . 2_666 ?
C7 C6 C8 C8 1(2) . . . 2_666 ?
C5 C6 C8 C2 -2.7(15) . . . . ?
C7 C6 C8 C2 178.2(10) . . . . ?
C9 O2 C10 C11 173.3(8) . . . . ?
C13 N2 C11 C10 -82.5(11) . . . . ?
C12 N2 C11 C10 97.7(10) . . . . ?
O2 C10 C11 N2 68.0(10) . . . . ?
C13 N2 C12 C16 -4.4(13) . . . . ?
C11 N2 C12 C16 175.4(7) . . . . ?
C12 N2 C13 C14 4.5(14) . . . . ?
C11 N2 C13 C14 -175.3(7) . . . . ?
N2 C13 C14 C15 -1.7(13) . . . . ?
C13 C14 C15 C16 -1.2(12) . . . . ?
C13 C14 C15 C17 177.7(7) . . . . ?
N2 C12 C16 C15 1.4(12) . . . . ?
C14 C15 C16 C12 1.3(12) . . . . ?
C17 C15 C16 C12 -177.5(7) . . . . ?
C14 C15 C17 C20 170.7(8) . . . . ?
C16 C15 C17 C20 -10.5(12) . . . . ?
C14 C15 C17 C18 -14.0(11) . . . . ?
C16 C15 C17 C18 164.8(7) . . . . ?
C20 C17 C18 C19 -1.9(12) . . . . ?
C15 C17 C18 C19 -177.6(7) . . . . ?
C21 N1 C19 C18 -2.0(12) . . . . ?
C22 N1 C19 C18 -177.4(7) . . . . ?
C17 C18 C19 N1 2.4(12) . . . . ?
C18 C17 C20 C21 1.1(12) . . . . ?
C15 C17 C20 C21 176.5(8) . . . . ?
C17 C20 C21 N1 -0.7(13) . . . . ?
C19 N1 C21 C20 1.2(12) . . . . ?
C22 N1 C21 C20 176.4(7) . . . . ?
C21 N1 C22 C23 -90.5(9) . . . . ?
C19 N1 C22 C23 84.9(9) . . . . ?
C24 O1 C23 C22 -168.3(8) . . . . ?
N1 C22 C23 O1 -71.3(9) . . . . ?
C62 O3 C25 C26 168.9(12) . . . . ?
C27 O4 C26 C25 -136.4(11) . . . . ?
O3 C25 C26 O4 -48.7(17) . . . . ?
C26 O4 C27 C37 -126.9(8) . . . . ?
C26 O4 C27 C33 65.0(10) . . . . ?
C29 O12 C28 C50 140.1(18) . . . 2_666 ?
C28 O12 C29 C30 -175.3(13) . . . . ?
C31 O6 C30 C29 176.8(8) . . . . ?
O12 C29 C30 O6 -72.9(11) . . . . ?
C30 O6 C31 C32 -170.9(8) . . . . ?
O6 C31 C32 O5 72.6(10) . . . . ?
C33 O5 C32 C31 -178.3(7) . . . . ?
C32 O5 C33 C34 19.7(11) . . . . ?
C32 O5 C33 C27 -163.8(6) . . . . ?
O4 C27 C33 C34 168.2(7) . . . . ?
C37 C27 C33 C34 0.5(11) . . . . ?
O4 C27 C33 O5 -8.5(10) . . . . ?
C37 C27 C33 O5 -176.2(6) . . . . ?
O5 C33 C34 C35 174.5(7) . . . . ?
C27 C33 C34 C35 -1.9(11) . . . . ?
C33 C34 C35 C36 2.2(11) . . . . ?
C33 C34 C35 C39 -175.1(7) . . . . ?
C34 C35 C36 C37 -1.2(11) . . . . ?
C39 C35 C36 C37 176.4(6) . . . . ?
C34 C35 C36 C40 -180.0(7) . . . . ?
C39 C35 C36 C40 -2.4(9) . . . . ?
O4 C27 C37 C36 -168.0(6) . . . . ?
C33 C27 C37 C36 0.5(11) . . . . ?
C35 C36 C37 C27 -0.1(11) . . . . ?
C40 C36 C37 C27 178.5(6) . . . . ?
C34 C35 C39 C38 -1.6(10) . . . . ?
C36 C35 C39 C38 -179.1(6) . . . . ?
C34 C35 C39 C42 125.4(8) . . . . ?
C36 C35 C39 C42 -52.1(8) . . . . ?
C34 C35 C39 C61 -127.0(8) . . . . ?
C36 C35 C39 C61 55.5(7) . . . . ?
C35 C36 C40 C41 -179.0(6) . . . . ?
C37 C36 C40 C41 2.3(10) . . . . ?
C35 C36 C40 C43 56.1(8) . . . . ?
C37 C36 C40 C43 -122.6(7) . . . . ?
C35 C36 C40 C56 -52.5(8) . . . . ?
C37 C36 C40 C56 128.8(7) . . . . ?
C38 C39 C42 C47 1.7(12) . . . . ?
C35 C39 C42 C47 -124.2(9) . . . . ?
C61 C39 C42 C47 127.2(8) . . . . ?
C38 C39 C42 C43 179.1(7) . . . . ?
C35 C39 C42 C43 53.2(8) . . . . ?
C61 C39 C42 C43 -55.5(8) . . . . ?
C47 C42 C43 C44 -4.3(11) . . . . ?
C39 C42 C43 C44 178.1(7) . . . . ?
C47 C42 C43 C40 178.6(7) . . . . ?
C39 C42 C43 C40 1.1(9) . . . . ?
C41 C40 C43 C44 2.7(11) . . . . ?
C36 C40 C43 C44 128.6(8) . . . . ?
C56 C40 C43 C44 -123.1(8) . . . . ?
C41 C40 C43 C42 179.5(7) . . . . ?
C36 C40 C43 C42 -54.5(8) . . . . ?
C56 C40 C43 C42 53.8(8) . . . . ?
C42 C43 C44 C45 1.0(11) . . . . ?
C40 C43 C44 C45 177.7(7) . . . . ?
C48 O7 C45 C44 3.7(11) . . . . ?
C48 O7 C45 C46 -177.1(7) . . . . ?
C43 C44 C45 O7 -178.2(7) . . . . ?
C43 C44 C45 C46 2.7(11) . . . . ?
C55 O11 C46 C47 -2.7(12) . . . . ?
C55 O11 C46 C45 174.4(7) . . . . ?
O7 C45 C46 C47 177.7(7) . . . . ?
C44 C45 C46 C47 -3.1(12) . . . . ?
O7 C45 C46 O11 0.3(10) . . . . ?
C44 C45 C46 O11 179.6(7) . . . . ?
C43 C42 C47 C46 4.0(12) . . . . ?
C39 C42 C47 C46 -178.8(7) . . . . ?
O11 C46 C47 C42 176.6(7) . . . . ?
C45 C46 C47 C42 -0.3(12) . . . . ?
C45 O7 C48 C49 -178.1(7) . . . . ?
O7 C48 C49 O8 73.9(9) . . . . ?
C48 C49 O8 C50 -173.0(10) . . . . ?
C49 O8 C50 C28 -114.9(16) . . . 2_666 ?
C52 O9 C51 C62 160.5(10) . . . 2_666 ?
C51 O9 C52 C53 84.5(10) . . . . ?
C54 O10 C53 C52 179.9(7) . . . . ?
O9 C52 C53 O10 173.7(8) . . . . ?
C53 O10 C54 C55 98.0(9) . . . . ?
C46 O11 C55 C54 179.0(7) . . . . ?
O10 C54 C55 O11 -70.8(9) . . . . ?
C41 C40 C56 C61 -178.8(7) . . . . ?
C43 C40 C56 C61 -53.7(8) . . . . ?
C36 C40 C56 C61 54.4(8) . . . . ?
C41 C40 C56 C57 -0.1(11) . . . . ?
C43 C40 C56 C57 124.9(8) . . . . ?
C36 C40 C56 C57 -127.0(8) . . . . ?
C61 C56 C57 C58 0.7(11) . . . . ?
C40 C56 C57 C58 -177.9(7) . . . . ?
C56 C57 C58 C59 -2.9(13) . . . . ?
C57 C58 C59 C60 2.7(14) . . . . ?
C58 C59 C60 C61 -0.1(14) . . . . ?
C59 C60 C61 C56 -2.0(12) . . . . ?
C59 C60 C61 C39 -179.7(8) . . . . ?
C57 C56 C61 C60 1.7(11) . . . . ?
C40 C56 C61 C60 -179.6(7) . . . . ?
C57 C56 C61 C39 179.6(7) . . . . ?
C40 C56 C61 C39 -1.7(9) . . . . ?
C38 C39 C61 C60 -0.5(11) . . . . ?
C42 C39 C61 C60 -126.3(8) . . . . ?
C35 C39 C61 C60 124.2(8) . . . . ?
C38 C39 C61 C56 -178.3(7) . . . . ?
C42 C39 C61 C56 55.9(8) . . . . ?
C35 C39 C61 C56 -53.6(8) . . . . ?
C25 O3 C62 C51 170.8(11) . . . 2_666 ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         1.504
_refine_diff_density_min         -0.822
_refine_diff_density_rms         0.156
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_sa2437
_database_code_depnum_ccdc_archive 'CCDC 1439431'
_audit_update_record             
;
2015-11-30 deposited with the CCDC.
2016-02-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C76 H92 O20, 2(C16 H22 N2 O2), C20 H12, 4(F6 P)'
_chemical_formula_sum            'C128 H148 F24 N4 O24 P4'
_chemical_formula_weight         2706.38

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                   16.467(4)
_cell_length_b                   16.942(5)
_cell_length_c                   26.100(7)
_cell_angle_alpha                81.578(9)
_cell_angle_beta                 83.780(11)
_cell_angle_gamma                85.515(12)
_cell_volume                     7146(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    18857
_cell_measurement_theta_min      1.54
_cell_measurement_theta_max      27.48

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.258
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2824
_exptl_absorpt_coefficient_mu    0.148
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5259
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2007)'


_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         '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 ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            55648
_diffrn_reflns_av_R_equivalents  0.0735
_diffrn_reflns_av_sigmaI/netI    0.1121
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         0.79
_diffrn_reflns_theta_max         25.00
_reflns_number_total             25021
_reflns_number_gt                11803
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'Olex2 ver 1.1'
_computing_molecular_graphics    'Olex2 ver 1.1'
_computing_publication_material  'SHELX97 (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         25021
_refine_ls_number_parameters     1664
_refine_ls_number_restraints     1110
_refine_ls_R_factor_all          0.2300
_refine_ls_R_factor_gt           0.1657
_refine_ls_wR_factor_ref         0.4074
_refine_ls_wR_factor_gt          0.3800
_refine_ls_goodness_of_fit_ref   1.656
_refine_ls_restrained_S_all      1.735
_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 0.84832(19) 0.05328(17) 0.13626(10) 0.0769(8) Uani 1 1 d U . .
P2 P 0.0266(5) 0.7465(3) 0.6290(2) 0.163(2) Uani 1 1 d U . .
P3 P 0.4064(2) 0.32341(19) 0.20316(11) 0.0914(10) Uani 1 1 d U . .
P4 P 0.47420(16) 0.33086(14) 0.45896(9) 0.0619(7) Uani 1 1 d U . .
F1 F 0.7869(4) -0.0135(4) 0.1602(2) 0.0999(19) Uani 1 1 d U . .
F2 F 0.8938(5) -0.0072(4) 0.0997(3) 0.129(2) Uani 1 1 d U . .
F3 F 0.7896(6) 0.0846(5) 0.0940(3) 0.173(4) Uani 1 1 d U . .
F4 F 0.9157(5) 0.1183(4) 0.1123(3) 0.137(3) Uani 1 1 d U . .
F5 F 0.8040(6) 0.1131(4) 0.1734(3) 0.149(3) Uani 1 1 d U . .
F6 F 0.9072(4) 0.0212(4) 0.1777(3) 0.113(2) Uani 1 1 d U . .
F7 F 0.0212(10) 0.8110(8) 0.6686(6) 0.269(6) Uani 1 1 d U . .
F8 F 0.0935(12) 0.7123(9) 0.6624(7) 0.287(7) Uani 1 1 d U . .
F9 F -0.0122(12) 0.6832(13) 0.6609(8) 0.357(10) Uani 1 1 d U . .
F10 F -0.0427(8) 0.7667(10) 0.6011(7) 0.302(8) Uani 1 1 d U . .
F11 F 0.0692(8) 0.6866(8) 0.5937(5) 0.221(5) Uani 1 1 d U . .
F12 F 0.0727(10) 0.8067(9) 0.5891(6) 0.258(6) Uani 1 1 d U . .
F13 F 0.4419(7) 0.3002(8) 0.1518(4) 0.232(5) Uani 1 1 d U . .
F14 F 0.3225(6) 0.3433(6) 0.1769(4) 0.187(4) Uani 1 1 d U . .
F15 F 0.3702(9) 0.2489(6) 0.2248(4) 0.241(6) Uani 1 1 d U . .
F16 F 0.3838(8) 0.3477(6) 0.2566(4) 0.197(4) Uani 1 1 d U . .
F17 F 0.4795(7) 0.3220(7) 0.2288(5) 0.216(5) Uani 1 1 d U . .
F18 F 0.4087(7) 0.4180(6) 0.1869(4) 0.192(4) Uani 1 1 d U . .
F19 F 0.4439(4) 0.3709(4) 0.4058(2) 0.103(2) Uani 1 1 d U . .
F20 F 0.5500(4) 0.2887(4) 0.4306(3) 0.112(2) Uani 1 1 d U . .
F21 F 0.4996(4) 0.2897(3) 0.5145(2) 0.108(2) Uani 1 1 d U . .
F22 F 0.3946(5) 0.3707(4) 0.4885(3) 0.124(2) Uani 1 1 d U . .
F23 F 0.5234(4) 0.4053(3) 0.4619(2) 0.105(2) Uani 1 1 d U . .
F24 F 0.4255(3) 0.2548(3) 0.45757(19) 0.0824(16) Uani 1 1 d U . .
O1 O 0.3007(7) 1.0533(6) 0.1562(4) 0.154(4) Uani 1 1 d U . .
O2 O 0.1673(15) 0.4893(14) 0.4329(10) 0.330(10) Uani 1 1 d DU . .
O3 O 0.3157(10) 0.6930(8) 0.7434(6) 0.210(5) Uani 1 1 d U . .
O4 O 0.3807(4) 0.0838(4) 0.9741(3) 0.094(2) Uani 1 1 d DU . .
O5 O 0.1308(4) 0.7392(5) 0.2633(3) 0.101(2) Uani 1 1 d U . .
O6 O 0.0905(3) 0.7261(4) 0.3713(2) 0.0604(15) Uani 1 1 d U . .
O7 O 0.1795(5) 0.8052(5) 0.4371(3) 0.107(2) Uani 1 1 d U . .
O8 O 0.3067(3) 0.8913(3) 0.4708(2) 0.0581(15) Uani 1 1 d U . .
O9 O 0.4630(3) 0.9503(4) 0.4357(2) 0.0666(17) Uani 1 1 d U . .
O10 O 0.5047(4) 1.0645(4) 0.3553(3) 0.082(2) Uani 1 1 d U . .
O11 O 0.3520(6) 1.1439(5) 0.3417(3) 0.105(2) Uani 1 1 d U . .
O12 O 0.2014(5) 1.0555(5) 0.3396(3) 0.111(3) Uani 1 1 d U . .
O13 O 0.1295(6) 1.0315(6) 0.2452(4) 0.133(3) Uani 1 1 d U . .
O15 O 0.5374(4) 0.5475(4) 0.0768(3) 0.090(2) Uani 1 1 d U . .
O16 O 0.6846(5) 0.4672(5) 0.0967(3) 0.108(3) Uani 1 1 d U . .
O17 O 0.8036(9) 0.4784(9) 0.1687(6) 0.201(6) Uani 1 1 d U . .
O18 O 0.8573(5) 0.4846(4) 0.2742(3) 0.093(2) Uani 1 1 d U . .
O19 O 0.8576(4) 0.6402(3) 0.2950(2) 0.0675(16) Uani 1 1 d U . .
O20 O 0.8926(3) 0.7561(3) 0.2231(2) 0.0546(14) Uani 1 1 d U . .
O21 O 0.9154(3) 0.7467(4) 0.1143(2) 0.0639(16) Uani 1 1 d U . .
O22 O 0.8529(4) 0.7230(5) 0.0201(3) 0.092(2) Uani 1 1 d U . .
O23 O 0.7116(4) 0.7200(5) -0.0331(2) 0.088(2) Uani 1 1 d U . .
O24 O 0.5522(3) 0.6868(4) 0.0156(2) 0.0635(16) Uani 1 1 d U . .
O25 O 0.1356(4) 0.8813(5) 0.2071(3) 0.088(2) Uani 1 1 d U . .
N1 N 0.3843(5) 0.5356(4) 0.7307(3) 0.0615(19) Uani 1 1 d U . .
N2 N 0.2821(4) 0.1900(4) 0.8998(3) 0.0496(16) Uani 1 1 d U . .
N3 N 0.3112(5) 0.6096(5) 0.4176(3) 0.077(2) Uani 1 1 d U . .
N4 N 0.3477(4) 0.9829(5) 0.2656(3) 0.069(2) Uani 1 1 d U . .
C1 C 0.8182(5) 1.0205(5) 0.3059(3) 0.061(2) Uani 1 1 d U . .
H1A H 0.8147 1.0704 0.3210 0.092 Uiso 1 1 calc R . .
H1B H 0.7812 1.0257 0.2784 0.092 Uiso 1 1 calc R . .
H1C H 0.8745 1.0094 0.2911 0.092 Uiso 1 1 calc R . .
C1A C 0.1209(10) 0.9909(10) 0.2876(7) 0.144(5) Uani 1 1 d U . .
H1AA H 0.1666 0.9493 0.2901 0.173 Uiso 1 1 calc R . .
H1AB H 0.0694 0.9633 0.2904 0.173 Uiso 1 1 calc R . .
C2 C 0.0996(5) 0.6645(6) -0.0302(3) 0.065(2) Uani 1 1 d U . .
H2 H 0.0709 0.6784 -0.0603 0.078 Uiso 1 1 calc R . .
C3 C 0.0926(5) 0.5931(6) -0.0016(4) 0.069(3) Uani 1 1 d U . .
H3 H 0.0583 0.5569 -0.0118 0.083 Uiso 1 1 calc R . .
C4 C 0.1830(4) 0.6220(5) 0.0582(3) 0.050(2) Uani 1 1 d U . .
C5 C 0.1923(4) 0.6962(5) 0.0283(3) 0.052(2) Uani 1 1 d U . .
C6 C 0.1494(5) 0.7187(5) -0.0156(3) 0.053(2) Uani 1 1 d U . .
H6 H 0.1541 0.7703 -0.0352 0.064 Uiso 1 1 calc R . .
C7 C 0.2576(5) 0.8310(5) 0.0177(3) 0.062(2) Uani 1 1 d U . .
H7A H 0.2050 0.8623 0.0194 0.093 Uiso 1 1 calc R . .
H7B H 0.2755 0.8245 -0.0185 0.093 Uiso 1 1 calc R . .
H7C H 0.2985 0.8589 0.0316 0.093 Uiso 1 1 calc R . .
C8 C 0.2479(4) 0.7479(4) 0.0504(3) 0.0427(18) Uani 1 1 d U . .
C9 C 0.2318(4) 0.6064(5) 0.1052(3) 0.053(2) Uani 1 1 d U . .
C10 C 0.2243(5) 0.5230(5) 0.1380(4) 0.072(3) Uani 1 1 d U . .
H10H H 0.2404 0.4815 0.1158 0.108 Uiso 1 1 calc R . .
H10I H 0.1675 0.5174 0.1530 0.108 Uiso 1 1 calc R . .
H10J H 0.2603 0.5174 0.1661 0.108 Uiso 1 1 calc R . .
C11 C 0.2136(4) 0.7503(5) 0.1067(3) 0.0437(18) Uani 1 1 d U . .
C12 C 0.2059(4) 0.6745(5) 0.1352(3) 0.049(2) Uani 1 1 d U . .
C13 C 0.1760(5) 0.6693(6) 0.1901(3) 0.064(2) Uani 1 1 d U . .
H13 H 0.1708 0.6191 0.2114 0.077 Uiso 1 1 calc R . .
C14 C 0.1552(4) 0.7409(6) 0.2103(3) 0.055(2) Uani 1 1 d U . .
C15 C 0.1614(5) 0.8127(7) 0.1817(4) 0.070(3) Uani 1 1 d U . .
C16 C 0.1909(4) 0.8191(5) 0.1292(3) 0.053(2) Uani 1 1 d U . .
H16 H 0.1954 0.8703 0.1089 0.064 Uiso 1 1 calc R . .
C17 C 0.1337(5) 0.5688(5) 0.0432(4) 0.064(2) Uani 1 1 d U . .
H17 H 0.1277 0.5172 0.0627 0.077 Uiso 1 1 calc R . .
C18 C 0.1247(8) 0.9572(8) 0.1769(5) 0.111(4) Uani 1 1 d U . .
H18A H 0.0936 0.9533 0.1471 0.133 Uiso 1 1 calc R . .
H18B H 0.1784 0.9784 0.1634 0.133 Uiso 1 1 calc R . .
C19 C 0.0797(7) 1.0091(7) 0.2111(5) 0.106(4) Uani 1 1 d U . .
H19A H 0.0569 1.0575 0.1900 0.127 Uiso 1 1 calc R . .
H19B H 0.0334 0.9809 0.2312 0.127 Uiso 1 1 calc R . .
C20 C 0.1184(8) 1.0377(8) 0.3324(6) 0.116(4) Uani 1 1 d U . .
H20A H 0.0843 1.0881 0.3254 0.140 Uiso 1 1 calc R . .
H20B H 0.0936 1.0063 0.3645 0.140 Uiso 1 1 calc R . .
C21 C 0.2079(8) 1.1076(8) 0.3744(5) 0.112(4) Uani 1 1 d U . .
H21A H 0.1796 1.0855 0.4082 0.135 Uiso 1 1 calc R . .
H21B H 0.1775 1.1585 0.3623 0.135 Uiso 1 1 calc R . .
C22 C 0.2890(13) 1.1263(13) 0.3836(8) 0.198(8) Uani 1 1 d U . .
H22A H 0.2819 1.1728 0.4030 0.238 Uiso 1 1 calc R . .
H22B H 0.3109 1.0806 0.4074 0.238 Uiso 1 1 calc R . .
C23 C 0.4182(7) 1.1812(6) 0.3506(4) 0.082(3) Uani 1 1 d U . .
H23A H 0.3992 1.2246 0.3714 0.099 Uiso 1 1 calc R . .
H23B H 0.4442 1.2062 0.3167 0.099 Uiso 1 1 calc R . .
C24 C 0.4773(7) 1.1313(7) 0.3764(5) 0.106(4) Uani 1 1 d U . .
H24A H 0.5249 1.1629 0.3779 0.127 Uiso 1 1 calc R . .
H24B H 0.4542 1.1148 0.4127 0.127 Uiso 1 1 calc R . .
C25 C 0.0770(7) 0.6928(7) 0.2870(4) 0.087(3) Uani 1 1 d U . .
H25A H 0.1031 0.6385 0.2955 0.104 Uiso 1 1 calc R . .
H25B H 0.0342 0.6895 0.2637 0.104 Uiso 1 1 calc R . .
C26 C 0.0387(6) 0.7212(8) 0.3355(4) 0.102(4) Uani 1 1 d U . .
H26A H 0.0112 0.7748 0.3264 0.122 Uiso 1 1 calc R . .
H26B H -0.0041 0.6847 0.3514 0.122 Uiso 1 1 calc R . .
C27 C 0.0551(6) 0.7680(7) 0.4136(5) 0.100(4) Uani 1 1 d U . .
H27A H 0.0025 0.7458 0.4286 0.120 Uiso 1 1 calc R . .
H27B H 0.0444 0.8254 0.4007 0.120 Uiso 1 1 calc R . .
C28 C 0.1137(9) 0.7583(9) 0.4538(5) 0.129(5) Uani 1 1 d U . .
H28A H 0.0857 0.7741 0.4866 0.154 Uiso 1 1 calc R . .
H28B H 0.1337 0.7015 0.4607 0.154 Uiso 1 1 calc R . .
C29 C 0.1692(8) 0.8802(9) 0.4450(6) 0.134(5) Uani 1 1 d U . .
H29A H 0.1108 0.8921 0.4566 0.161 Uiso 1 1 calc R . .
H29B H 0.1825 0.9148 0.4117 0.161 Uiso 1 1 calc R . .
C30 C 0.2220(6) 0.9010(8) 0.4857(5) 0.100(4) Uani 1 1 d U . .
H30A H 0.2080 0.9571 0.4914 0.120 Uiso 1 1 calc R . .
H30B H 0.2088 0.8664 0.5191 0.120 Uiso 1 1 calc R . .
C31 C 0.3572(5) 0.9215(6) 0.5020(4) 0.071(3) Uani 1 1 d U . .
H31A H 0.3471 0.8951 0.5383 0.085 Uiso 1 1 calc R . .
H31B H 0.3435 0.9795 0.5016 0.085 Uiso 1 1 calc R . .
C32 C 0.4433(5) 0.9086(5) 0.4841(3) 0.058(2) Uani 1 1 d U . .
H32A H 0.4770 0.9256 0.5093 0.069 Uiso 1 1 calc R . .
H32B H 0.4564 0.8509 0.4829 0.069 Uiso 1 1 calc R . .
C33 C 0.5669(5) 1.0116(5) 0.3749(3) 0.056(2) Uani 1 1 d U . .
C34 C 0.5456(4) 0.9478(5) 0.4144(3) 0.052(2) Uani 1 1 d U . .
C35 C 0.6037(5) 0.8918(5) 0.4293(3) 0.056(2) Uani 1 1 d U . .
H35 H 0.5896 0.8497 0.4563 0.067 Uiso 1 1 calc R . .
C36 C 0.6818(5) 0.8933(5) 0.4072(3) 0.053(2) Uani 1 1 d U . .
C37 C 0.7057(4) 0.9566(4) 0.3688(3) 0.0403(17) Uani 1 1 d U . .
C38 C 0.6459(5) 1.0148(5) 0.3526(3) 0.049(2) Uani 1 1 d U . .
H38 H 0.6601 1.0572 0.3259 0.059 Uiso 1 1 calc R . .
C39 C 0.7319(5) 0.7637(6) 0.4619(3) 0.070(3) Uani 1 1 d U . .
H39A H 0.6902 0.7341 0.4502 0.106 Uiso 1 1 calc R . .
H39B H 0.7099 0.7852 0.4938 0.106 Uiso 1 1 calc R . .
H39C H 0.7803 0.7277 0.4688 0.106 Uiso 1 1 calc R . .
C40 C 0.7560(4) 0.8325(5) 0.4195(3) 0.051(2) Uani 1 1 d U . .
C41 C 0.7946(4) 0.9548(4) 0.3464(3) 0.0427(18) Uani 1 1 d U . .
C42 C 0.5229(5) 0.8782(5) 0.1882(3) 0.057(2) Uani 1 1 d U . .
C43 C 0.9016(5) 0.9931(6) 0.4025(4) 0.074(3) Uani 1 1 d U . .
H43 H 0.9162 1.0371 0.3771 0.088 Uiso 1 1 calc R . .
C44 C 0.8431(4) 0.9442(5) 0.3953(3) 0.050(2) Uani 1 1 d U . .
C45 C 0.8232(5) 0.8821(6) 0.4325(3) 0.060(2) Uani 1 1 d U . .
C46 C 0.8614(5) 0.8657(6) 0.4787(3) 0.073(3) Uani 1 1 d U . .
H46 H 0.8440 0.8236 0.5048 0.087 Uiso 1 1 calc R . .
C47 C 0.9228(6) 0.9096(7) 0.4860(4) 0.075(3) Uani 1 1 d U . .
H47 H 0.9532 0.8955 0.5153 0.090 Uiso 1 1 calc R . .
C48 C 0.9404(6) 0.9754(7) 0.4502(4) 0.080(3) Uani 1 1 d U . .
H48 H 0.9793 1.0101 0.4570 0.096 Uiso 1 1 calc R . .
C49 C 0.7894(4) 0.8080(5) 0.3664(3) 0.0426(18) Uani 1 1 d U . .
C50 C 0.8042(4) 0.7306(5) 0.3562(3) 0.0464(19) Uani 1 1 d U . .
H50 H 0.7899 0.6879 0.3827 0.056 Uiso 1 1 calc R . .
C51 C 0.8389(4) 0.7140(5) 0.3088(3) 0.0426(18) Uani 1 1 d U . .
C52 C 0.8585(4) 0.7778(5) 0.2689(3) 0.0430(18) Uani 1 1 d U . .
C53 C 0.8452(4) 0.8566(5) 0.2786(3) 0.0402(17) Uani 1 1 d U . .
H53 H 0.8592 0.8999 0.2525 0.048 Uiso 1 1 calc R . .
C54 C 0.8111(4) 0.8697(5) 0.3275(3) 0.0464(19) Uani 1 1 d U . .
C55 C 0.9328(5) 0.8162(5) 0.1850(3) 0.051(2) Uani 1 1 d U . .
H55A H 0.9724 0.8429 0.2015 0.061 Uiso 1 1 calc R . .
H55B H 0.8918 0.8572 0.1709 0.061 Uiso 1 1 calc R . .
C56 C 0.9762(5) 0.7738(6) 0.1420(3) 0.067(2) Uani 1 1 d U . .
H56A H 1.0114 0.8107 0.1181 0.080 Uiso 1 1 calc R . .
H56B H 1.0113 0.7278 0.1568 0.080 Uiso 1 1 calc R . .
C57 C 0.9476(5) 0.6890(5) 0.0830(3) 0.060(2) Uani 1 1 d U . .
H57A H 0.9717 0.6424 0.1050 0.072 Uiso 1 1 calc R . .
H57B H 0.9918 0.7117 0.0576 0.072 Uiso 1 1 calc R . .
C58 C 0.8818(6) 0.6616(7) 0.0537(5) 0.090(3) Uani 1 1 d U . .
H58A H 0.9053 0.6177 0.0343 0.108 Uiso 1 1 calc R . .
H58B H 0.8364 0.6409 0.0788 0.108 Uiso 1 1 calc R . .
C59 C 0.8613(8) 0.7207(9) -0.0375(6) 0.149(6) Uani 1 1 d DU . .
H59A H 0.8619 0.7754 -0.0569 0.179 Uiso 1 1 calc R . .
H59B H 0.9124 0.6901 -0.0483 0.179 Uiso 1 1 calc R . .
C60 C 0.7887(7) 0.6806(8) -0.0474(5) 0.104(4) Uani 1 1 d DU . .
H60A H 0.7924 0.6758 -0.0849 0.125 Uiso 1 1 calc R . .
H60B H 0.7907 0.6258 -0.0280 0.125 Uiso 1 1 calc R . .
C61 C 0.6435(7) 0.7044(9) -0.0549(5) 0.122(4) Uani 1 1 d U . .
H61A H 0.6466 0.7344 -0.0905 0.147 Uiso 1 1 calc R . .
H61B H 0.6486 0.6469 -0.0587 0.147 Uiso 1 1 calc R . .
C62 C 0.5669(6) 0.7197(7) -0.0324(4) 0.089(3) Uani 1 1 d U . .
H62A H 0.5568 0.7784 -0.0338 0.107 Uiso 1 1 calc R . .
H62B H 0.5273 0.7014 -0.0534 0.107 Uiso 1 1 calc R . .
C63 C 0.8541(7) 0.5776(6) 0.3360(5) 0.090(3) Uani 1 1 d U . .
H63A H 0.7967 0.5651 0.3477 0.107 Uiso 1 1 calc R . .
H63B H 0.8802 0.5909 0.3658 0.107 Uiso 1 1 calc R . .
C64 C 0.9039(7) 0.5037(7) 0.3120(5) 0.105(4) Uani 1 1 d U . .
H64A H 0.9588 0.5190 0.2961 0.126 Uiso 1 1 calc R . .
H64B H 0.9106 0.4574 0.3395 0.126 Uiso 1 1 calc R . .
C65 C 0.9083(11) 0.4641(11) 0.2394(7) 0.163(6) Uani 1 1 d DU . .
H65A H 0.9113 0.4051 0.2419 0.195 Uiso 1 1 calc R . .
H65B H 0.9627 0.4799 0.2453 0.195 Uiso 1 1 calc R . .
C66 C 0.8900(13) 0.4992(13) 0.1860(7) 0.211(8) Uani 1 1 d DU . .
H66A H 0.9344 0.4808 0.1610 0.253 Uiso 1 1 calc R . .
H66B H 0.8909 0.5581 0.1831 0.253 Uiso 1 1 calc R . .
C67 C 0.8133(13) 0.4443(12) 0.1372(8) 0.170(7) Uani 1 1 d U . .
H67A H 0.8504 0.3972 0.1477 0.204 Uiso 1 1 calc R . .
H67B H 0.8427 0.4771 0.1075 0.204 Uiso 1 1 calc R . .
C68 C 0.7397(9) 0.4146(9) 0.1179(6) 0.134(5) Uani 1 1 d U . .
H68A H 0.7601 0.3788 0.0919 0.160 Uiso 1 1 calc R . .
H68B H 0.7108 0.3813 0.1476 0.160 Uiso 1 1 calc R . .
C69 C 0.6254(6) 0.4336(6) 0.0711(4) 0.082(3) Uani 1 1 d U . .
H69A H 0.6527 0.4136 0.0394 0.099 Uiso 1 1 calc R . .
H69B H 0.6024 0.3877 0.0946 0.099 Uiso 1 1 calc R . .
C70 C 0.5630(10) 0.4892(11) 0.0577(7) 0.152(6) Uani 1 1 d U . .
H70A H 0.5776 0.5092 0.0205 0.183 Uiso 1 1 calc R . .
H70B H 0.5146 0.4576 0.0587 0.183 Uiso 1 1 calc R . .
C71 C 0.4652(5) 0.5951(5) 0.0661(3) 0.053(2) Uani 1 1 d U . .
C72 C 0.3888(5) 0.5723(5) 0.0890(3) 0.052(2) Uani 1 1 d U . .
H72 H 0.3835 0.5213 0.1093 0.062 Uiso 1 1 calc R . .
C73 C 0.3220(5) 0.6232(4) 0.0822(3) 0.0461(19) Uani 1 1 d U . .
C74 C 0.3306(4) 0.6972(5) 0.0513(3) 0.0431(18) Uani 1 1 d U . .
C75 C 0.4049(5) 0.7205(5) 0.0298(3) 0.0455(19) Uani 1 1 d U . .
H75 H 0.4102 0.7724 0.0108 0.055 Uiso 1 1 calc R . .
C76 C 0.4726(4) 0.6684(5) 0.0355(3) 0.0455(19) Uani 1 1 d U . .
C78 C 0.2181(14) 0.5192(14) 0.4741(9) 0.220(9) Uani 1 1 d U . .
H78A H 0.1948 0.5721 0.4823 0.264 Uiso 1 1 calc R . .
H78B H 0.2154 0.4810 0.5067 0.264 Uiso 1 1 calc R . .
C79 C 0.3101(8) 0.5254(8) 0.4497(6) 0.124(4) Uani 1 1 d U . .
H79A H 0.3478 0.5200 0.4773 0.149 Uiso 1 1 calc R . .
H79B H 0.3262 0.4835 0.4271 0.149 Uiso 1 1 calc R . .
C80 C 0.3602(6) 0.6600(6) 0.4296(4) 0.070(3) Uani 1 1 d U . .
H80 H 0.3905 0.6457 0.4589 0.085 Uiso 1 1 calc R . .
C81 C 0.3675(6) 0.7311(6) 0.4008(4) 0.076(3) Uani 1 1 d U . .
H81 H 0.4026 0.7669 0.4108 0.091 Uiso 1 1 calc R . .
C82 C 0.3261(5) 0.7561(5) 0.3564(3) 0.054(2) Uani 1 1 d U . .
C83 C 0.2727(5) 0.7016(5) 0.3455(3) 0.064(2) Uani 1 1 d U . .
H83 H 0.2414 0.7143 0.3166 0.076 Uiso 1 1 calc R . .
C84 C 0.2662(6) 0.6298(6) 0.3771(4) 0.079(3) Uani 1 1 d U . .
H84 H 0.2290 0.5934 0.3703 0.095 Uiso 1 1 calc R . .
C85 C 0.3332(4) 0.8354(5) 0.3251(3) 0.0466(19) Uani 1 1 d U . .
C86 C 0.3666(6) 0.8951(6) 0.3420(4) 0.082(3) Uani 1 1 d U . .
H86 H 0.3839 0.8871 0.3760 0.098 Uiso 1 1 calc R . .
C87 C 0.3768(6) 0.9683(6) 0.3111(4) 0.076(3) Uani 1 1 d U . .
H87 H 0.4050 1.0080 0.3230 0.091 Uiso 1 1 calc R . .
C88 C 0.3048(5) 0.8500(5) 0.2769(3) 0.065(2) Uani 1 1 d U . .
H88 H 0.2818 0.8091 0.2629 0.077 Uiso 1 1 calc R . .
C89 C 0.3104(7) 0.9234(7) 0.2498(5) 0.099(4) Uani 1 1 d U . .
H89 H 0.2868 0.9343 0.2177 0.119 Uiso 1 1 calc R . .
C90 C 0.3557(7) 1.0642(7) 0.2351(5) 0.098(4) Uani 1 1 d DU . .
H90A H 0.3080 1.0983 0.2472 0.118 Uiso 1 1 calc R . .
H90B H 0.4048 1.0857 0.2453 0.118 Uiso 1 1 calc R . .
C91 C 0.3618(14) 1.0765(12) 0.1775(6) 0.202(8) Uani 1 1 d DU . .
H91A H 0.3671 1.1342 0.1653 0.243 Uiso 1 1 calc R . .
H91B H 0.4128 1.0478 0.1645 0.243 Uiso 1 1 calc R . .
C92 C 0.238(2) 1.122(2) 0.1400(14) 0.353(17) Uani 1 1 d U . .
H92A H 0.2417 1.1336 0.1020 0.530 Uiso 1 1 calc R . .
H92B H 0.2504 1.1700 0.1542 0.530 Uiso 1 1 calc R . .
H92C H 0.1830 1.1071 0.1537 0.530 Uiso 1 1 calc R . .
C93 C 0.3694(17) 0.0670(17) 1.0288(5) 0.310(14) Uani 1 1 d DU . .
H93A H 0.4139 0.0881 1.0437 0.465 Uiso 1 1 calc R . .
H93B H 0.3696 0.0090 1.0392 0.465 Uiso 1 1 calc R . .
H93C H 0.3169 0.0921 1.0415 0.465 Uiso 1 1 calc R . .
C94 C 0.3168(6) 0.0575(6) 0.9475(4) 0.075(3) Uani 1 1 d U . .
H94A H 0.2923 0.0107 0.9691 0.090 Uiso 1 1 calc R . .
H94B H 0.3411 0.0406 0.9141 0.090 Uiso 1 1 calc R . .
C95 C 0.2518(5) 0.1220(5) 0.9371(3) 0.059(2) Uani 1 1 d U . .
H95A H 0.2062 0.1000 0.9230 0.071 Uiso 1 1 calc R . .
H95B H 0.2301 0.1413 0.9702 0.071 Uiso 1 1 calc R . .
C96 C 0.2708(5) 0.1987(5) 0.8500(3) 0.057(2) Uani 1 1 d U . .
H96 H 0.2457 0.1577 0.8374 0.068 Uiso 1 1 calc R . .
C97 C 0.2934(4) 0.2633(5) 0.8156(3) 0.0473(19) Uani 1 1 d U . .
H97 H 0.2847 0.2668 0.7800 0.057 Uiso 1 1 calc R . .
C98 C 0.3286(4) 0.3233(5) 0.8331(3) 0.0460(19) Uani 1 1 d U . .
C99 C 0.3415(5) 0.3168(5) 0.8842(3) 0.053(2) Uani 1 1 d U . .
H99 H 0.3660 0.3581 0.8968 0.064 Uiso 1 1 calc R . .
C100 C 0.3187(5) 0.2496(5) 0.9175(3) 0.060(2) Uani 1 1 d U . .
H100 H 0.3283 0.2445 0.9531 0.072 Uiso 1 1 calc R . .
C101 C 0.3102(5) 0.4227(5) 0.7522(3) 0.061(2) Uani 1 1 d U . .
H101 H 0.2691 0.3912 0.7443 0.074 Uiso 1 1 calc R . .
C102 C 0.3274(5) 0.4907(5) 0.7200(4) 0.062(2) Uani 1 1 d U . .
H102 H 0.2991 0.5062 0.6899 0.074 Uiso 1 1 calc R . .
C103 C 0.3491(5) 0.3986(5) 0.7946(3) 0.050(2) Uani 1 1 d U . .
C104 C 0.4081(5) 0.4443(5) 0.8066(3) 0.059(2) Uani 1 1 d U . .
H104 H 0.4364 0.4286 0.8367 0.071 Uiso 1 1 calc R . .
C105 C 0.4249(6) 0.5138(6) 0.7733(4) 0.070(3) Uani 1 1 d U . .
H105 H 0.4655 0.5464 0.7805 0.084 Uiso 1 1 calc R . .
C106 C 0.3970(7) 0.6174(7) 0.6935(4) 0.107(4) Uani 1 1 d DU . .
H10A H 0.4401 0.6459 0.7055 0.129 Uiso 1 1 calc R . .
H10B H 0.4151 0.6065 0.6577 0.129 Uiso 1 1 calc R . .
C107 C 0.3143(7) 0.6715(7) 0.6937(5) 0.105(4) Uani 1 1 d DU . .
H10C H 0.3167 0.7182 0.6660 0.126 Uiso 1 1 calc R . .
H10D H 0.2664 0.6409 0.6911 0.126 Uiso 1 1 calc R . .
C108 C 0.2412(15) 0.7531(15) 0.7519(11) 0.270(12) Uani 1 1 d U . .
H10E H 0.2440 0.7984 0.7239 0.405 Uiso 1 1 calc R . .
H10F H 0.2421 0.7724 0.7854 0.405 Uiso 1 1 calc R . .
H10G H 0.1905 0.7264 0.7518 0.405 Uiso 1 1 calc R . .
C109 C 0.4323(6) 0.8390(6) 0.1330(4) 0.081(3) Uani 1 1 d U . .
H109 H 0.4044 0.8505 0.1025 0.098 Uiso 1 1 calc R . .
C110 C 0.4851(6) 0.8962(6) 0.1421(4) 0.074(3) Uani 1 1 d U . .
H110 H 0.4942 0.9437 0.1184 0.089 Uiso 1 1 calc R . .
C111 C 0.5758(5) 0.9331(5) 0.2017(3) 0.062(2) Uani 1 1 d U . .
H111 H 0.5852 0.9816 0.1792 0.075 Uiso 1 1 calc R . .
C112 C 0.6117(5) 0.9175(6) 0.2451(4) 0.068(2) Uani 1 1 d U . .
H112 H 0.6462 0.9554 0.2533 0.081 Uiso 1 1 calc R . .
C113 C 0.6008(5) 0.8471(5) 0.2794(3) 0.056(2) Uani 1 1 d U . .
H113 H 0.6270 0.8385 0.3106 0.067 Uiso 1 1 calc R . .
C114 C 0.5521(4) 0.7894(5) 0.2687(3) 0.051(2) Uani 1 1 d U . .
C115 C 0.5092(4) 0.8069(4) 0.2231(3) 0.0422(18) Uani 1 1 d U . .
C116 C 0.4562(5) 0.7497(5) 0.2103(3) 0.049(2) Uani 1 1 d U . .
C117 C 0.4179(5) 0.7696(6) 0.1637(3) 0.065(2) Uani 1 1 d U . .
H117 H 0.3823 0.7340 0.1542 0.078 Uiso 1 1 calc R . .
C118 C 0.5385(4) 0.7155(4) 0.3041(3) 0.0370(16) Uani 1 1 d U . .
C119 C 0.5790(5) 0.6934(5) 0.3487(3) 0.055(2) Uani 1 1 d U . .
H119 H 0.6148 0.7291 0.3579 0.066 Uiso 1 1 calc R . .
C120 C 0.5684(5) 0.6212(6) 0.3799(3) 0.064(2) Uani 1 1 d U . .
H120 H 0.5976 0.6095 0.4099 0.077 Uiso 1 1 calc R . .
C121 C 0.5187(6) 0.5660(6) 0.3702(3) 0.067(2) Uani 1 1 d U . .
H121 H 0.5135 0.5162 0.3920 0.080 Uiso 1 1 calc R . .
C122 C 0.4725(5) 0.5879(5) 0.3230(3) 0.056(2) Uani 1 1 d U . .
C123 C 0.4172(6) 0.5338(6) 0.3122(4) 0.076(3) Uani 1 1 d U . .
H123 H 0.4095 0.4853 0.3350 0.091 Uiso 1 1 calc R . .
C124 C 0.3750(5) 0.5509(5) 0.2692(4) 0.066(2) Uani 1 1 d U . .
H124 H 0.3375 0.5148 0.2624 0.079 Uiso 1 1 calc R . .
C125 C 0.3877(5) 0.6241(5) 0.2343(3) 0.059(2) Uani 1 1 d U . .
H125 H 0.3589 0.6360 0.2042 0.071 Uiso 1 1 calc R . .
C126 C 0.4420(4) 0.6774(5) 0.2445(3) 0.0434(18) Uani 1 1 d U . .
C127 C 0.4837(5) 0.6596(5) 0.2921(3) 0.056(2) Uani 1 1 d U . .
C128 C 0.0872(17) 0.4823(18) 0.4158(12) 0.309(14) Uani 1 1 d DU . .
H12A H 0.0615 0.4364 0.4368 0.463 Uiso 1 1 calc R . .
H12B H 0.0934 0.4746 0.3791 0.463 Uiso 1 1 calc R . .
H12C H 0.0527 0.5312 0.4202 0.463 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 F6 1.541(6) . ?
P1 F3 1.554(6) . ?
P1 F5 1.587(8) . ?
P1 F1 1.589(6) . ?
P1 F2 1.591(7) . ?
P1 F4 1.635(7) . ?
P2 F9 1.407(17) . ?
P2 F10 1.412(14) . ?
P2 F8 1.507(14) . ?
P2 F12 1.530(14) . ?
P2 F11 1.547(12) . ?
P2 F7 1.603(15) . ?
P3 F17 1.436(9) . ?
P3 F15 1.450(10) . ?
P3 F13 1.497(10) . ?
P3 F16 1.512(10) . ?
P3 F18 1.598(9) . ?
P3 F14 1.599(9) . ?
P4 F20 1.560(7) . ?
P4 F23 1.566(6) . ?
P4 F19 1.568(5) . ?
P4 F24 1.578(5) . ?
P4 F21 1.597(6) . ?
P4 F22 1.601(7) . ?
F16 F17 1.713(15) . ?
O1 C91 1.314(19) . ?
O1 C92 1.54(3) . ?
O2 C128 1.455(10) . ?
O2 C78 1.59(3) . ?
O3 C107 1.401(16) . ?
O3 C108 1.55(2) . ?
O4 C93 1.409(10) . ?
O4 C94 1.453(11) . ?
O5 C25 1.277(11) . ?
O5 C14 1.394(9) . ?
O6 C26 1.348(10) . ?
O6 C27 1.444(12) . ?
O7 C29 1.311(14) . ?
O7 C28 1.389(14) . ?
O8 C31 1.397(10) . ?
O8 C30 1.410(11) . ?
O9 C32 1.373(9) . ?
O9 C34 1.412(9) . ?
O10 C24 1.355(13) . ?
O10 C33 1.398(9) . ?
O11 C23 1.357(12) . ?
O11 C22 1.44(2) . ?
O12 C21 1.374(14) . ?
O12 C20 1.459(14) . ?
O13 C1A 1.214(15) . ?
O13 C19 1.383(12) . ?
O15 C70 1.198(15) . ?
O15 C71 1.413(9) . ?
O16 C68 1.329(13) . ?
O16 C69 1.434(11) . ?
O17 C67 1.064(18) . ?
O17 C66 1.62(2) . ?
O18 C65 1.238(18) . ?
O18 C64 1.401(12) . ?
O19 C51 1.355(9) . ?
O19 C63 1.391(11) . ?
O20 C52 1.354(9) . ?
O20 C55 1.459(9) . ?
O21 C57 1.401(10) . ?
O21 C56 1.437(9) . ?
O22 C58 1.349(11) . ?
O22 C59 1.501(15) . ?
O23 C61 1.371(11) . ?
O23 C60 1.427(12) . ?
O24 C62 1.301(10) . ?
O24 C76 1.398(8) . ?
O25 C18 1.416(13) . ?
O25 C15 1.435(12) . ?
N1 C102 1.327(10) . ?
N1 C105 1.351(10) . ?
N1 C106 1.585(12) . ?
N2 C96 1.320(9) . ?
N2 C100 1.373(10) . ?
N2 C95 1.476(10) . ?
N3 C80 1.311(11) . ?
N3 C84 1.344(11) . ?
N3 C79 1.545(13) . ?
N4 C87 1.312(10) . ?
N4 C89 1.355(12) . ?
N4 C90 1.495(12) . ?
C1 C41 1.463(10) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1A C20 1.502(19) . ?
C1A H1AA 0.9900 . ?
C1A H1AB 0.9900 . ?
C2 C3 1.332(12) . ?
C2 C6 1.397(11) . ?
C2 H2 0.9500 . ?
C3 C17 1.408(11) . ?
C3 H3 0.9500 . ?
C4 C17 1.382(11) . ?
C4 C5 1.390(10) . ?
C4 C9 1.519(10) . ?
C5 C6 1.400(10) . ?
C5 C8 1.525(10) . ?
C6 H6 0.9500 . ?
C7 C8 1.546(10) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C11 1.520(10) . ?
C8 C74 1.553(10) . ?
C9 C12 1.496(11) . ?
C9 C10 1.547(10) . ?
C9 C73 1.572(10) . ?
C10 H10H 0.9800 . ?
C10 H10I 0.9800 . ?
C10 H10J 0.9800 . ?
C11 C16 1.389(10) . ?
C11 C12 1.394(10) . ?
C12 C13 1.458(11) . ?
C13 C14 1.397(12) . ?
C13 H13 0.9500 . ?
C14 C15 1.336(12) . ?
C15 C16 1.394(12) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 C19 1.450(15) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.45(2) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.402(12) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.481(14) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.485(14) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.536(16) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.453(11) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C38 1.369(11) . ?
C33 C34 1.417(11) . ?
C34 C35 1.341(10) . ?
C35 C36 1.352(10) . ?
C35 H35 0.9500 . ?
C36 C37 1.405(10) . ?
C36 C40 1.564(10) . ?
C37 C38 1.391(10) . ?
C37 C41 1.516(10) . ?
C38 H38 0.9500 . ?
C39 C40 1.528(10) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C45 1.537(11) . ?
C40 C49 1.538(11) . ?
C41 C44 1.560(9) . ?
C41 C54 1.587(10) . ?
C42 C110 1.398(10) . ?
C42 C115 1.421(10) . ?
C42 C111 1.429(11) . ?
C43 C44 1.364(11) . ?
C43 C48 1.442(12) . ?
C43 H43 0.9500 . ?
C44 C45 1.357(11) . ?
C45 C46 1.401(11) . ?
C46 C47 1.346(12) . ?
C46 H46 0.9500 . ?
C47 C48 1.373(13) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
C49 C50 1.373(10) . ?
C49 C54 1.385(9) . ?
C50 C51 1.364(10) . ?
C50 H50 0.9500 . ?
C51 C52 1.418(10) . ?
C52 C53 1.391(10) . ?
C53 C54 1.378(10) . ?
C53 H53 0.9500 . ?
C55 C56 1.505(11) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 C58 1.529(12) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59 C60 1.483(9) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C61 C62 1.355(15) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 C64 1.609(15) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 C66 1.486(10) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C67 C68 1.51(2) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C69 C70 1.378(16) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C71 C76 1.382(10) . ?
C71 C72 1.391(11) . ?
C72 C73 1.354(10) . ?
C72 H72 0.9500 . ?
C73 C74 1.397(10) . ?
C74 C75 1.352(10) . ?
C75 C76 1.374(10) . ?
C75 H75 0.9500 . ?
C78 C79 1.59(2) . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C80 C81 1.330(12) . ?
C80 H80 0.9500 . ?
C81 C82 1.404(11) . ?
C81 H81 0.9500 . ?
C82 C83 1.401(11) . ?
C82 C85 1.473(11) . ?
C83 C84 1.371(12) . ?
C83 H83 0.9500 . ?
C84 H84 0.9500 . ?
C85 C86 1.337(12) . ?
C85 C88 1.373(10) . ?
C86 C87 1.388(12) . ?
C86 H86 0.9500 . ?
C87 H87 0.9500 . ?
C88 C89 1.341(13) . ?
C88 H88 0.9500 . ?
C89 H89 0.9500 . ?
C90 C91 1.480(10) . ?
C90 H90A 0.9900 . ?
C90 H90B 0.9900 . ?
C91 H91A 0.9900 . ?
C91 H91B 0.9900 . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
C94 C95 1.486(11) . ?
C94 H94A 0.9900 . ?
C94 H94B 0.9900 . ?
C95 H95A 0.9900 . ?
C95 H95B 0.9900 . ?
C96 C97 1.357(10) . ?
C96 H96 0.9500 . ?
C97 C98 1.364(10) . ?
C97 H97 0.9500 . ?
C98 C99 1.360(10) . ?
C98 C103 1.539(11) . ?
C99 C100 1.377(11) . ?
C99 H99 0.9500 . ?
C100 H100 0.9500 . ?
C101 C103 1.337(10) . ?
C101 C102 1.352(11) . ?
C101 H101 0.9500 . ?
C102 H102 0.9500 . ?
C103 C104 1.376(10) . ?
C104 C105 1.385(11) . ?
C104 H104 0.9500 . ?
C105 H105 0.9500 . ?
C106 C107 1.582(9) . ?
C106 H10A 0.9900 . ?
C106 H10B 0.9900 . ?
C107 H10C 0.9900 . ?
C107 H10D 0.9900 . ?
C108 H10E 0.9800 . ?
C108 H10F 0.9800 . ?
C108 H10G 0.9800 . ?
C109 C117 1.344(12) . ?
C109 C110 1.413(12) . ?
C109 H109 0.9500 . ?
C110 H110 0.9500 . ?
C111 C112 1.317(11) . ?
C111 H111 0.9500 . ?
C112 C113 1.393(11) . ?
C112 H112 0.9500 . ?
C113 C114 1.389(10) . ?
C113 H113 0.9500 . ?
C114 C115 1.432(9) . ?
C114 C118 1.460(10) . ?
C115 C116 1.448(10) . ?
C116 C117 1.415(10) . ?
C116 C126 1.426(10) . ?
C117 H117 0.9500 . ?
C118 C119 1.393(9) . ?
C118 C127 1.448(10) . ?
C119 C120 1.377(11) . ?
C119 H119 0.9500 . ?
C120 C121 1.359(12) . ?
C120 H120 0.9500 . ?
C121 C122 1.503(11) . ?
C121 H121 0.9500 . ?
C122 C127 1.370(11) . ?
C122 C123 1.418(11) . ?
C123 C124 1.365(11) . ?
C123 H123 0.9500 . ?
C124 C125 1.444(11) . ?
C124 H124 0.9500 . ?
C125 C126 1.389(10) . ?
C125 H125 0.9500 . ?
C126 C127 1.465(10) . ?
C128 H12A 0.9800 . ?
C128 H12B 0.9800 . ?
C128 H12C 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
F6 P1 F3 179.1(5) . . ?
F6 P1 F5 90.1(4) . . ?
F3 P1 F5 90.8(5) . . ?
F6 P1 F1 90.3(3) . . ?
F3 P1 F1 89.6(4) . . ?
F5 P1 F1 91.0(4) . . ?
F6 P1 F2 89.0(4) . . ?
F3 P1 F2 90.1(5) . . ?
F5 P1 F2 179.1(5) . . ?
F1 P1 F2 89.1(4) . . ?
F6 P1 F4 87.1(4) . . ?
F3 P1 F4 92.9(5) . . ?
F5 P1 F4 91.0(5) . . ?
F1 P1 F4 176.8(4) . . ?
F2 P1 F4 88.9(4) . . ?
F9 P2 F10 91.8(13) . . ?
F9 P2 F8 78.8(10) . . ?
F10 P2 F8 170.4(12) . . ?
F9 P2 F12 171.9(12) . . ?
F10 P2 F12 88.0(8) . . ?
F8 P2 F12 101.0(11) . . ?
F9 P2 F11 89.7(11) . . ?
F10 P2 F11 96.6(10) . . ?
F8 P2 F11 81.5(7) . . ?
F12 P2 F11 82.3(8) . . ?
F9 P2 F7 100.4(12) . . ?
F10 P2 F7 104.4(9) . . ?
F8 P2 F7 79.6(8) . . ?
F12 P2 F7 87.4(8) . . ?
F11 P2 F7 156.3(10) . . ?
F17 P3 F15 104.5(7) . . ?
F17 P3 F13 100.4(8) . . ?
F15 P3 F13 98.2(8) . . ?
F17 P3 F16 71.0(6) . . ?
F15 P3 F16 85.5(7) . . ?
F13 P3 F16 171.2(8) . . ?
F17 P3 F18 90.5(6) . . ?
F15 P3 F18 156.3(8) . . ?
F13 P3 F18 97.0(7) . . ?
F16 P3 F18 82.1(6) . . ?
F17 P3 F14 168.4(7) . . ?
F15 P3 F14 84.0(6) . . ?
F13 P3 F14 86.0(6) . . ?
F16 P3 F14 102.3(7) . . ?
F18 P3 F14 79.0(5) . . ?
F20 P4 F23 91.6(4) . . ?
F20 P4 F19 91.5(4) . . ?
F23 P4 F19 90.9(3) . . ?
F20 P4 F24 88.4(3) . . ?
F23 P4 F24 178.4(3) . . ?
F19 P4 F24 90.8(3) . . ?
F20 P4 F21 91.3(4) . . ?
F23 P4 F21 91.0(3) . . ?
F19 P4 F21 176.6(4) . . ?
F24 P4 F21 87.4(3) . . ?
F20 P4 F22 177.6(4) . . ?
F23 P4 F22 90.7(4) . . ?
F19 P4 F22 89.0(4) . . ?
F24 P4 F22 89.3(4) . . ?
F21 P4 F22 88.1(4) . . ?
P3 F16 F17 52.5(5) . . ?
P3 F17 F16 56.6(5) . . ?
C91 O1 C92 112.9(17) . . ?
C128 O2 C78 147(2) . . ?
C107 O3 C108 106.9(14) . . ?
C93 O4 C94 114.6(13) . . ?
C25 O5 C14 121.8(8) . . ?
C26 O6 C27 113.9(7) . . ?
C29 O7 C28 116.4(12) . . ?
C31 O8 C30 115.5(7) . . ?
C32 O9 C34 118.7(6) . . ?
C24 O10 C33 122.7(7) . . ?
C23 O11 C22 119.1(11) . . ?
C21 O12 C20 116.1(10) . . ?
C1A O13 C19 111.4(12) . . ?
C70 O15 C71 126.5(10) . . ?
C68 O16 C69 114.9(10) . . ?
C67 O17 C66 111(2) . . ?
C65 O18 C64 104.7(11) . . ?
C51 O19 C63 115.2(7) . . ?
C52 O20 C55 118.4(6) . . ?
C57 O21 C56 112.6(6) . . ?
C58 O22 C59 121.7(10) . . ?
C61 O23 C60 119.7(9) . . ?
C62 O24 C76 120.1(6) . . ?
C18 O25 C15 119.6(9) . . ?
C102 N1 C105 120.5(7) . . ?
C102 N1 C106 116.8(8) . . ?
C105 N1 C106 122.5(8) . . ?
C96 N2 C100 117.9(7) . . ?
C96 N2 C95 122.3(7) . . ?
C100 N2 C95 119.7(7) . . ?
C80 N3 C84 120.7(8) . . ?
C80 N3 C79 117.9(9) . . ?
C84 N3 C79 121.3(9) . . ?
C87 N4 C89 117.6(9) . . ?
C87 N4 C90 118.3(8) . . ?
C89 N4 C90 124.1(9) . . ?
C41 C1 H1A 109.5 . . ?
C41 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C41 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O13 C1A C20 113.7(14) . . ?
O13 C1A H1AA 108.8 . . ?
C20 C1A H1AA 108.8 . . ?
O13 C1A H1AB 108.8 . . ?
C20 C1A H1AB 108.8 . . ?
H1AA C1A H1AB 107.7 . . ?
C3 C2 C6 119.3(8) . . ?
C3 C2 H2 120.4 . . ?
C6 C2 H2 120.4 . . ?
C2 C3 C17 123.1(8) . . ?
C2 C3 H3 118.5 . . ?
C17 C3 H3 118.5 . . ?
C17 C4 C5 119.6(7) . . ?
C17 C4 C9 125.6(7) . . ?
C5 C4 C9 114.7(7) . . ?
C4 C5 C6 120.5(7) . . ?
C4 C5 C8 113.0(6) . . ?
C6 C5 C8 126.4(7) . . ?
C2 C6 C5 119.3(8) . . ?
C2 C6 H6 120.3 . . ?
C5 C6 H6 120.3 . . ?
C8 C7 H7A 109.5 . . ?
C8 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C8 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C11 C8 C5 105.9(6) . . ?
C11 C8 C7 114.4(6) . . ?
C5 C8 C7 113.3(6) . . ?
C11 C8 C74 107.2(5) . . ?
C5 C8 C74 103.7(6) . . ?
C7 C8 C74 111.6(6) . . ?
C12 C9 C4 104.9(6) . . ?
C12 C9 C10 114.0(7) . . ?
C4 C9 C10 115.4(7) . . ?
C12 C9 C73 103.9(6) . . ?
C4 C9 C73 104.2(6) . . ?
C10 C9 C73 113.2(6) . . ?
C9 C10 H10H 109.5 . . ?
C9 C10 H10I 109.5 . . ?
H10H C10 H10I 109.5 . . ?
C9 C10 H10J 109.5 . . ?
H10H C10 H10J 109.5 . . ?
H10I C10 H10J 109.5 . . ?
C16 C11 C12 121.4(8) . . ?
C16 C11 C8 125.6(7) . . ?
C12 C11 C8 113.0(7) . . ?
C11 C12 C13 118.0(8) . . ?
C11 C12 C9 115.0(7) . . ?
C13 C12 C9 126.9(8) . . ?
C14 C13 C12 117.5(8) . . ?
C14 C13 H13 121.3 . . ?
C12 C13 H13 121.3 . . ?
C15 C14 O5 117.2(9) . . ?
C15 C14 C13 123.1(8) . . ?
O5 C14 C13 119.6(9) . . ?
C14 C15 C16 120.4(10) . . ?
C14 C15 O25 117.1(9) . . ?
C16 C15 O25 122.4(9) . . ?
C11 C16 C15 119.6(8) . . ?
C11 C16 H16 120.2 . . ?
C15 C16 H16 120.2 . . ?
C4 C17 C3 118.2(8) . . ?
C4 C17 H17 120.9 . . ?
C3 C17 H17 120.9 . . ?
O25 C18 C19 106.6(11) . . ?
O25 C18 H18A 110.4 . . ?
C19 C18 H18A 110.4 . . ?
O25 C18 H18B 110.4 . . ?
C19 C18 H18B 110.4 . . ?
H18A C18 H18B 108.6 . . ?
O13 C19 C18 111.2(10) . . ?
O13 C19 H19A 109.4 . . ?
C18 C19 H19A 109.4 . . ?
O13 C19 H19B 109.4 . . ?
C18 C19 H19B 109.4 . . ?
H19A C19 H19B 108.0 . . ?
O12 C20 C1A 109.5(10) . . ?
O12 C20 H20A 109.8 . . ?
C1A C20 H20A 109.8 . . ?
O12 C20 H20B 109.8 . . ?
C1A C20 H20B 109.8 . . ?
H20A C20 H20B 108.2 . . ?
O12 C21 C22 118.3(14) . . ?
O12 C21 H21A 107.7 . . ?
C22 C21 H21A 107.7 . . ?
O12 C21 H21B 107.7 . . ?
C22 C21 H21B 107.7 . . ?
H21A C21 H21B 107.1 . . ?
O11 C22 C21 122.0(16) . . ?
O11 C22 H22A 106.8 . . ?
C21 C22 H22A 106.8 . . ?
O11 C22 H22B 106.8 . . ?
C21 C22 H22B 106.8 . . ?
H22A C22 H22B 106.7 . . ?
O11 C23 C24 114.7(9) . . ?
O11 C23 H23A 108.6 . . ?
C24 C23 H23A 108.6 . . ?
O11 C23 H23B 108.6 . . ?
C24 C23 H23B 108.6 . . ?
H23A C23 H23B 107.6 . . ?
O10 C24 C23 116.2(10) . . ?
O10 C24 H24A 108.2 . . ?
C23 C24 H24A 108.2 . . ?
O10 C24 H24B 108.2 . . ?
C23 C24 H24B 108.2 . . ?
H24A C24 H24B 107.4 . . ?
O5 C25 C26 111.9(10) . . ?
O5 C25 H25A 109.2 . . ?
C26 C25 H25A 109.2 . . ?
O5 C25 H25B 109.2 . . ?
C26 C25 H25B 109.2 . . ?
H25A C25 H25B 107.9 . . ?
O6 C26 C25 115.1(9) . . ?
O6 C26 H26A 108.5 . . ?
C25 C26 H26A 108.5 . . ?
O6 C26 H26B 108.5 . . ?
C25 C26 H26B 108.5 . . ?
H26A C26 H26B 107.5 . . ?
O6 C27 C28 108.2(9) . . ?
O6 C27 H27A 110.1 . . ?
C28 C27 H27A 110.1 . . ?
O6 C27 H27B 110.1 . . ?
C28 C27 H27B 110.1 . . ?
H27A C27 H27B 108.4 . . ?
O7 C28 C27 110.3(11) . . ?
O7 C28 H28A 109.6 . . ?
C27 C28 H28A 109.6 . . ?
O7 C28 H28B 109.6 . . ?
C27 C28 H28B 109.6 . . ?
H28A C28 H28B 108.1 . . ?
O7 C29 C30 113.6(11) . . ?
O7 C29 H29A 108.8 . . ?
C30 C29 H29A 108.8 . . ?
O7 C29 H29B 108.8 . . ?
C30 C29 H29B 108.8 . . ?
H29A C29 H29B 107.7 . . ?
O8 C30 C29 113.1(10) . . ?
O8 C30 H30A 109.0 . . ?
C29 C30 H30A 109.0 . . ?
O8 C30 H30B 109.0 . . ?
C29 C30 H30B 109.0 . . ?
H30A C30 H30B 107.8 . . ?
O8 C31 C32 111.8(8) . . ?
O8 C31 H31A 109.2 . . ?
C32 C31 H31A 109.2 . . ?
O8 C31 H31B 109.2 . . ?
C32 C31 H31B 109.2 . . ?
H31A C31 H31B 107.9 . . ?
O9 C32 C31 112.1(7) . . ?
O9 C32 H32A 109.2 . . ?
C31 C32 H32A 109.2 . . ?
O9 C32 H32B 109.2 . . ?
C31 C32 H32B 109.2 . . ?
H32A C32 H32B 107.9 . . ?
C38 C33 O10 121.1(8) . . ?
C38 C33 C34 119.6(8) . . ?
O10 C33 C34 118.9(8) . . ?
C35 C34 O9 125.4(7) . . ?
C35 C34 C33 119.1(8) . . ?
O9 C34 C33 115.5(7) . . ?
C34 C35 C36 122.1(8) . . ?
C34 C35 H35 118.9 . . ?
C36 C35 H35 118.9 . . ?
C35 C36 C37 120.4(7) . . ?
C35 C36 C40 128.4(7) . . ?
C37 C36 C40 111.2(6) . . ?
C38 C37 C36 118.1(7) . . ?
C38 C37 C41 124.5(7) . . ?
C36 C37 C41 117.4(6) . . ?
C33 C38 C37 120.6(7) . . ?
C33 C38 H38 119.7 . . ?
C37 C38 H38 119.7 . . ?
C40 C39 H39A 109.5 . . ?
C40 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C40 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C39 C40 C45 114.5(6) . . ?
C39 C40 C49 115.5(7) . . ?
C45 C40 C49 103.4(6) . . ?
C39 C40 C36 112.2(7) . . ?
C45 C40 C36 105.8(7) . . ?
C49 C40 C36 104.4(5) . . ?
C1 C41 C37 116.7(7) . . ?
C1 C41 C44 115.4(6) . . ?
C37 C41 C44 103.9(6) . . ?
C1 C41 C54 113.0(6) . . ?
C37 C41 C54 104.3(6) . . ?
C44 C41 C54 101.9(6) . . ?
C110 C42 C115 121.9(8) . . ?
C110 C42 C111 119.9(8) . . ?
C115 C42 C111 118.2(7) . . ?
C44 C43 C48 117.4(9) . . ?
C44 C43 H43 121.3 . . ?
C48 C43 H43 121.3 . . ?
C45 C44 C43 119.9(7) . . ?
C45 C44 C41 115.9(6) . . ?
C43 C44 C41 124.3(8) . . ?
C44 C45 C46 122.1(8) . . ?
C44 C45 C40 114.3(7) . . ?
C46 C45 C40 123.6(8) . . ?
C47 C46 C45 119.9(9) . . ?
C47 C46 H46 120.0 . . ?
C45 C46 H46 120.0 . . ?
C46 C47 C48 118.5(9) . . ?
C46 C47 H47 120.8 . . ?
C48 C47 H47 120.8 . . ?
C47 C48 C43 121.8(8) . . ?
C47 C48 H48 119.1 . . ?
C43 C48 H48 119.1 . . ?
C50 C49 C54 118.7(7) . . ?
C50 C49 C40 125.0(6) . . ?
C54 C49 C40 116.2(7) . . ?
C51 C50 C49 121.2(7) . . ?
C51 C50 H50 119.4 . . ?
C49 C50 H50 119.4 . . ?
O19 C51 C50 126.1(7) . . ?
O19 C51 C52 114.5(7) . . ?
C50 C51 C52 119.4(7) . . ?
O20 C52 C53 124.2(7) . . ?
O20 C52 C51 115.6(7) . . ?
C53 C52 C51 120.2(7) . . ?
C54 C53 C52 117.8(7) . . ?
C54 C53 H53 121.1 . . ?
C52 C53 H53 121.1 . . ?
C53 C54 C49 122.7(7) . . ?
C53 C54 C41 124.9(7) . . ?
C49 C54 C41 112.4(7) . . ?
O20 C55 C56 107.4(7) . . ?
O20 C55 H55A 110.2 . . ?
C56 C55 H55A 110.2 . . ?
O20 C55 H55B 110.2 . . ?
C56 C55 H55B 110.2 . . ?
H55A C55 H55B 108.5 . . ?
O21 C56 C55 108.1(6) . . ?
O21 C56 H56A 110.1 . . ?
C55 C56 H56A 110.1 . . ?
O21 C56 H56B 110.1 . . ?
C55 C56 H56B 110.1 . . ?
H56A C56 H56B 108.4 . . ?
O21 C57 C58 111.6(7) . . ?
O21 C57 H57A 109.3 . . ?
C58 C57 H57A 109.3 . . ?
O21 C57 H57B 109.3 . . ?
C58 C57 H57B 109.3 . . ?
H57A C57 H57B 108.0 . . ?
O22 C58 C57 110.3(8) . . ?
O22 C58 H58A 109.6 . . ?
C57 C58 H58A 109.6 . . ?
O22 C58 H58B 109.6 . . ?
C57 C58 H58B 109.6 . . ?
H58A C58 H58B 108.1 . . ?
C60 C59 O22 105.3(11) . . ?
C60 C59 H59A 110.7 . . ?
O22 C59 H59A 110.7 . . ?
C60 C59 H59B 110.7 . . ?
O22 C59 H59B 110.7 . . ?
H59A C59 H59B 108.8 . . ?
O23 C60 C59 115.2(11) . . ?
O23 C60 H60A 108.5 . . ?
C59 C60 H60A 108.5 . . ?
O23 C60 H60B 108.5 . . ?
C59 C60 H60B 108.5 . . ?
H60A C60 H60B 107.5 . . ?
C62 C61 O23 121.7(11) . . ?
C62 C61 H61A 106.9 . . ?
O23 C61 H61A 106.9 . . ?
C62 C61 H61B 106.9 . . ?
O23 C61 H61B 106.9 . . ?
H61A C61 H61B 106.7 . . ?
O24 C62 C61 115.5(10) . . ?
O24 C62 H62A 108.4 . . ?
C61 C62 H62A 108.4 . . ?
O24 C62 H62B 108.4 . . ?
C61 C62 H62B 108.4 . . ?
H62A C62 H62B 107.5 . . ?
O19 C63 C64 104.2(9) . . ?
O19 C63 H63A 110.9 . . ?
C64 C63 H63A 110.9 . . ?
O19 C63 H63B 110.9 . . ?
C64 C63 H63B 110.9 . . ?
H63A C63 H63B 108.9 . . ?
O18 C64 C63 106.0(8) . . ?
O18 C64 H64A 110.5 . . ?
C63 C64 H64A 110.5 . . ?
O18 C64 H64B 110.5 . . ?
C63 C64 H64B 110.5 . . ?
H64A C64 H64B 108.7 . . ?
O18 C65 C66 113.9(16) . . ?
O18 C65 H65A 108.8 . . ?
C66 C65 H65A 108.8 . . ?
O18 C65 H65B 108.8 . . ?
C66 C65 H65B 108.8 . . ?
H65A C65 H65B 107.7 . . ?
C65 C66 O17 115.9(16) . . ?
C65 C66 H66A 108.3 . . ?
O17 C66 H66A 108.3 . . ?
C65 C66 H66B 108.3 . . ?
O17 C66 H66B 108.3 . . ?
H66A C66 H66B 107.4 . . ?
O17 C67 C68 118(2) . . ?
O17 C67 H67A 107.7 . . ?
C68 C67 H67A 107.7 . . ?
O17 C67 H67B 107.7 . . ?
C68 C67 H67B 107.7 . . ?
H67A C67 H67B 107.1 . . ?
O16 C68 C67 119.2(14) . . ?
O16 C68 H68A 107.5 . . ?
C67 C68 H68A 107.5 . . ?
O16 C68 H68B 107.5 . . ?
C67 C68 H68B 107.5 . . ?
H68A C68 H68B 107.0 . . ?
C70 C69 O16 111.4(10) . . ?
C70 C69 H69A 109.3 . . ?
O16 C69 H69A 109.3 . . ?
C70 C69 H69B 109.3 . . ?
O16 C69 H69B 109.3 . . ?
H69A C69 H69B 108.0 . . ?
O15 C70 C69 129.8(13) . . ?
O15 C70 H70A 104.8 . . ?
C69 C70 H70A 104.8 . . ?
O15 C70 H70B 104.8 . . ?
C69 C70 H70B 104.8 . . ?
H70A C70 H70B 105.8 . . ?
C76 C71 C72 120.1(7) . . ?
C76 C71 O15 118.4(7) . . ?
C72 C71 O15 121.3(8) . . ?
C73 C72 C71 119.7(7) . . ?
C73 C72 H72 120.2 . . ?
C71 C72 H72 120.2 . . ?
C72 C73 C74 119.4(7) . . ?
C72 C73 C9 125.9(7) . . ?
C74 C73 C9 114.7(6) . . ?
C75 C74 C73 121.3(7) . . ?
C75 C74 C8 127.1(7) . . ?
C73 C74 C8 111.4(6) . . ?
C74 C75 C76 119.5(7) . . ?
C74 C75 H75 120.2 . . ?
C76 C75 H75 120.2 . . ?
C75 C76 C71 119.8(7) . . ?
C75 C76 O24 124.2(7) . . ?
C71 C76 O24 115.7(6) . . ?
C79 C78 O2 108.3(19) . . ?
C79 C78 H78A 110.0 . . ?
O2 C78 H78A 110.0 . . ?
C79 C78 H78B 110.0 . . ?
O2 C78 H78B 110.0 . . ?
H78A C78 H78B 108.4 . . ?
N3 C79 C78 104.1(12) . . ?
N3 C79 H79A 110.9 . . ?
C78 C79 H79A 110.9 . . ?
N3 C79 H79B 110.9 . . ?
C78 C79 H79B 110.9 . . ?
H79A C79 H79B 109.0 . . ?
N3 C80 C81 120.1(9) . . ?
N3 C80 H80 120.0 . . ?
C81 C80 H80 120.0 . . ?
C80 C81 C82 123.4(9) . . ?
C80 C81 H81 118.3 . . ?
C82 C81 H81 118.3 . . ?
C83 C82 C81 115.0(8) . . ?
C83 C82 C85 121.7(7) . . ?
C81 C82 C85 123.3(8) . . ?
C84 C83 C82 119.2(8) . . ?
C84 C83 H83 120.4 . . ?
C82 C83 H83 120.4 . . ?
N3 C84 C83 121.6(9) . . ?
N3 C84 H84 119.2 . . ?
C83 C84 H84 119.2 . . ?
C86 C85 C88 117.7(8) . . ?
C86 C85 C82 122.3(8) . . ?
C88 C85 C82 119.9(7) . . ?
C85 C86 C87 121.9(9) . . ?
C85 C86 H86 119.0 . . ?
C87 C86 H86 119.0 . . ?
N4 C87 C86 120.1(9) . . ?
N4 C87 H87 120.0 . . ?
C86 C87 H87 120.0 . . ?
C89 C88 C85 118.5(8) . . ?
C89 C88 H88 120.8 . . ?
C85 C88 H88 120.8 . . ?
C88 C89 N4 123.9(9) . . ?
C88 C89 H89 118.0 . . ?
N4 C89 H89 118.0 . . ?
C91 C90 N4 121.4(12) . . ?
C91 C90 H90A 107.0 . . ?
N4 C90 H90A 107.0 . . ?
C91 C90 H90B 107.0 . . ?
N4 C90 H90B 107.0 . . ?
H90A C90 H90B 106.7 . . ?
O1 C91 C90 116.3(16) . . ?
O1 C91 H91A 108.2 . . ?
C90 C91 H91A 108.2 . . ?
O1 C91 H91B 108.2 . . ?
C90 C91 H91B 108.2 . . ?
H91A C91 H91B 107.4 . . ?
O1 C92 H92A 109.5 . . ?
O1 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
O1 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
O4 C93 H93A 109.5 . . ?
O4 C93 H93B 109.5 . . ?
H93A C93 H93B 109.5 . . ?
O4 C93 H93C 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
O4 C94 C95 111.5(7) . . ?
O4 C94 H94A 109.3 . . ?
C95 C94 H94A 109.3 . . ?
O4 C94 H94B 109.3 . . ?
C95 C94 H94B 109.3 . . ?
H94A C94 H94B 108.0 . . ?
N2 C95 C94 112.3(7) . . ?
N2 C95 H95A 109.2 . . ?
C94 C95 H95A 109.2 . . ?
N2 C95 H95B 109.2 . . ?
C94 C95 H95B 109.2 . . ?
H95A C95 H95B 107.9 . . ?
N2 C96 C97 123.3(8) . . ?
N2 C96 H96 118.3 . . ?
C97 C96 H96 118.3 . . ?
C96 C97 C98 119.1(7) . . ?
C96 C97 H97 120.4 . . ?
C98 C97 H97 120.4 . . ?
C99 C98 C97 119.5(8) . . ?
C99 C98 C103 121.7(7) . . ?
C97 C98 C103 118.7(7) . . ?
C98 C99 C100 119.4(8) . . ?
C98 C99 H99 120.3 . . ?
C100 C99 H99 120.3 . . ?
N2 C100 C99 120.8(8) . . ?
N2 C100 H100 119.6 . . ?
C99 C100 H100 119.6 . . ?
C103 C101 C102 121.9(9) . . ?
C103 C101 H101 119.0 . . ?
C102 C101 H101 119.0 . . ?
N1 C102 C101 119.6(8) . . ?
N1 C102 H102 120.2 . . ?
C101 C102 H102 120.2 . . ?
C101 C103 C104 119.5(8) . . ?
C101 C103 C98 123.2(7) . . ?
C104 C103 C98 117.2(7) . . ?
C103 C104 C105 117.8(8) . . ?
C103 C104 H104 121.1 . . ?
C105 C104 H104 121.1 . . ?
N1 C105 C104 120.7(8) . . ?
N1 C105 H105 119.7 . . ?
C104 C105 H105 119.7 . . ?
C107 C106 N1 110.1(8) . . ?
C107 C106 H10A 109.6 . . ?
N1 C106 H10A 109.6 . . ?
C107 C106 H10B 109.6 . . ?
N1 C106 H10B 109.6 . . ?
H10A C106 H10B 108.1 . . ?
O3 C107 C106 96.5(11) . . ?
O3 C107 H10C 112.4 . . ?
C106 C107 H10C 112.4 . . ?
O3 C107 H10D 112.4 . . ?
C106 C107 H10D 112.4 . . ?
H10C C107 H10D 110.0 . . ?
O3 C108 H10E 109.5 . . ?
O3 C108 H10F 109.5 . . ?
H10E C108 H10F 109.5 . . ?
O3 C108 H10G 109.5 . . ?
H10E C108 H10G 109.5 . . ?
H10F C108 H10G 109.5 . . ?
C117 C109 C110 125.8(9) . . ?
C117 C109 H109 117.1 . . ?
C110 C109 H109 117.1 . . ?
C42 C110 C109 115.4(9) . . ?
C42 C110 H110 122.3 . . ?
C109 C110 H110 122.3 . . ?
C112 C111 C42 120.9(8) . . ?
C112 C111 H111 119.6 . . ?
C42 C111 H111 119.6 . . ?
C111 C112 C113 122.1(8) . . ?
C111 C112 H112 119.0 . . ?
C113 C112 H112 119.0 . . ?
C114 C113 C112 121.0(7) . . ?
C114 C113 H113 119.5 . . ?
C112 C113 H113 119.5 . . ?
C113 C114 C115 117.9(7) . . ?
C113 C114 C118 122.4(7) . . ?
C115 C114 C118 119.6(7) . . ?
C42 C115 C114 119.8(7) . . ?
C42 C115 C116 119.6(6) . . ?
C114 C115 C116 120.5(7) . . ?
C117 C116 C126 121.8(7) . . ?
C117 C116 C115 117.5(7) . . ?
C126 C116 C115 120.7(6) . . ?
C109 C117 C116 119.8(8) . . ?
C109 C117 H117 120.1 . . ?
C116 C117 H117 120.1 . . ?
C119 C118 C127 117.0(7) . . ?
C119 C118 C114 123.2(7) . . ?
C127 C118 C114 119.7(6) . . ?
C120 C119 C118 122.0(8) . . ?
C120 C119 H119 119.0 . . ?
C118 C119 H119 119.0 . . ?
C121 C120 C119 123.7(7) . . ?
C121 C120 H120 118.2 . . ?
C119 C120 H120 118.2 . . ?
C120 C121 C122 116.3(8) . . ?
C120 C121 H121 121.8 . . ?
C122 C121 H121 121.8 . . ?
C127 C122 C123 121.7(8) . . ?
C127 C122 C121 119.6(7) . . ?
C123 C122 C121 118.7(8) . . ?
C124 C123 C122 120.5(9) . . ?
C124 C123 H123 119.7 . . ?
C122 C123 H123 119.7 . . ?
C123 C124 C125 119.6(8) . . ?
C123 C124 H124 120.2 . . ?
C125 C124 H124 120.2 . . ?
C126 C125 C124 120.2(8) . . ?
C126 C125 H125 119.9 . . ?
C124 C125 H125 119.9 . . ?
C125 C126 C116 121.3(7) . . ?
C125 C126 C127 119.2(7) . . ?
C116 C126 C127 119.5(7) . . ?
C122 C127 C118 121.4(7) . . ?
C122 C127 C126 118.6(7) . . ?
C118 C127 C126 119.9(7) . . ?
O2 C128 H12A 109.5 . . ?
O2 C128 H12B 109.5 . . ?
H12A C128 H12B 109.5 . . ?
O2 C128 H12C 109.5 . . ?
H12A C128 H12C 109.5 . . ?
H12B C128 H12C 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
F15 P3 F16 F17 107.0(8) . . . . ?
F13 P3 F16 F17 -9(4) . . . . ?
F18 P3 F16 F17 -93.2(7) . . . . ?
F14 P3 F16 F17 -170.1(7) . . . . ?
F15 P3 F17 F16 -80.0(8) . . . . ?
F13 P3 F17 F16 178.6(7) . . . . ?
F18 P3 F17 F16 81.5(6) . . . . ?
F14 P3 F17 F16 56(4) . . . . ?
C19 O13 C1A C20 -138.3(12) . . . . ?
C6 C2 C3 C17 -0.4(14) . . . . ?
C17 C4 C5 C6 2.7(12) . . . . ?
C9 C4 C5 C6 -178.7(7) . . . . ?
C17 C4 C5 C8 179.4(7) . . . . ?
C9 C4 C5 C8 -2.0(10) . . . . ?
C3 C2 C6 C5 1.3(12) . . . . ?
C4 C5 C6 C2 -2.5(12) . . . . ?
C8 C5 C6 C2 -178.8(7) . . . . ?
C4 C5 C8 C11 -53.1(8) . . . . ?
C6 C5 C8 C11 123.4(8) . . . . ?
C4 C5 C8 C7 -179.2(7) . . . . ?
C6 C5 C8 C7 -2.7(11) . . . . ?
C4 C5 C8 C74 59.6(8) . . . . ?
C6 C5 C8 C74 -123.9(8) . . . . ?
C17 C4 C9 C12 -125.9(9) . . . . ?
C5 C4 C9 C12 55.6(9) . . . . ?
C17 C4 C9 C10 0.3(12) . . . . ?
C5 C4 C9 C10 -178.2(7) . . . . ?
C17 C4 C9 C73 125.2(8) . . . . ?
C5 C4 C9 C73 -53.3(9) . . . . ?
C5 C8 C11 C16 -124.8(7) . . . . ?
C7 C8 C11 C16 0.7(10) . . . . ?
C74 C8 C11 C16 125.0(7) . . . . ?
C5 C8 C11 C12 54.7(7) . . . . ?
C7 C8 C11 C12 -179.7(6) . . . . ?
C74 C8 C11 C12 -55.4(8) . . . . ?
C16 C11 C12 C13 -2.2(10) . . . . ?
C8 C11 C12 C13 178.2(6) . . . . ?
C16 C11 C12 C9 179.1(6) . . . . ?
C8 C11 C12 C9 -0.5(9) . . . . ?
C4 C9 C12 C11 -54.0(8) . . . . ?
C10 C9 C12 C11 178.8(6) . . . . ?
C73 C9 C12 C11 55.1(8) . . . . ?
C4 C9 C12 C13 127.4(8) . . . . ?
C10 C9 C12 C13 0.3(11) . . . . ?
C73 C9 C12 C13 -123.4(8) . . . . ?
C11 C12 C13 C14 1.4(10) . . . . ?
C9 C12 C13 C14 179.9(7) . . . . ?
C25 O5 C14 C15 135.1(11) . . . . ?
C25 O5 C14 C13 -48.3(13) . . . . ?
C12 C13 C14 C15 0.1(12) . . . . ?
C12 C13 C14 O5 -176.3(6) . . . . ?
O5 C14 C15 C16 175.5(7) . . . . ?
C13 C14 C15 C16 -0.9(12) . . . . ?
O5 C14 C15 O25 -5.3(11) . . . . ?
C13 C14 C15 O25 178.2(7) . . . . ?
C18 O25 C15 C14 -167.0(9) . . . . ?
C18 O25 C15 C16 12.1(12) . . . . ?
C12 C11 C16 C15 1.5(11) . . . . ?
C8 C11 C16 C15 -179.0(7) . . . . ?
C14 C15 C16 C11 0.1(12) . . . . ?
O25 C15 C16 C11 -179.0(7) . . . . ?
C5 C4 C17 C3 -1.6(12) . . . . ?
C9 C4 C17 C3 179.9(8) . . . . ?
C2 C3 C17 C4 0.5(14) . . . . ?
C15 O25 C18 C19 165.8(8) . . . . ?
C1A O13 C19 C18 -98.8(17) . . . . ?
O25 C18 C19 O13 75.2(13) . . . . ?
C21 O12 C20 C1A 171.1(11) . . . . ?
O13 C1A C20 O12 -78.0(16) . . . . ?
C20 O12 C21 C22 179.0(14) . . . . ?
C23 O11 C22 C21 162.5(14) . . . . ?
O12 C21 C22 O11 45(2) . . . . ?
C22 O11 C23 C24 78.9(16) . . . . ?
C33 O10 C24 C23 176.2(9) . . . . ?
O11 C23 C24 O10 52.7(15) . . . . ?
C14 O5 C25 C26 -158.4(9) . . . . ?
C27 O6 C26 C25 168.7(10) . . . . ?
O5 C25 C26 O6 -60.9(14) . . . . ?
C26 O6 C27 C28 171.5(10) . . . . ?
C29 O7 C28 C27 84.2(15) . . . . ?
O6 C27 C28 O7 73.8(13) . . . . ?
C28 O7 C29 C30 111.8(13) . . . . ?
C31 O8 C30 C29 170.0(10) . . . . ?
O7 C29 C30 O8 62.8(16) . . . . ?
C30 O8 C31 C32 179.7(8) . . . . ?
C34 O9 C32 C31 176.1(8) . . . . ?
O8 C31 C32 O9 64.8(10) . . . . ?
C24 O10 C33 C38 -98.7(12) . . . . ?
C24 O10 C33 C34 89.0(12) . . . . ?
C32 O9 C34 C35 20.2(12) . . . . ?
C32 O9 C34 C33 -158.4(7) . . . . ?
C38 C33 C34 C35 0.2(12) . . . . ?
O10 C33 C34 C35 172.7(7) . . . . ?
C38 C33 C34 O9 179.0(7) . . . . ?
O10 C33 C34 O9 -8.6(11) . . . . ?
O9 C34 C35 C36 -179.9(8) . . . . ?
C33 C34 C35 C36 -1.3(13) . . . . ?
C34 C35 C36 C37 2.8(13) . . . . ?
C34 C35 C36 C40 -179.1(8) . . . . ?
C35 C36 C37 C38 -3.1(11) . . . . ?
C40 C36 C37 C38 178.4(6) . . . . ?
C35 C36 C37 C41 179.1(7) . . . . ?
C40 C36 C37 C41 0.6(9) . . . . ?
O10 C33 C38 C37 -173.0(7) . . . . ?
C34 C33 C38 C37 -0.7(11) . . . . ?
C36 C37 C38 C33 2.1(11) . . . . ?
C41 C37 C38 C33 179.8(7) . . . . ?
C35 C36 C40 C39 0.8(12) . . . . ?
C37 C36 C40 C39 179.1(7) . . . . ?
C35 C36 C40 C45 -124.7(9) . . . . ?
C37 C36 C40 C45 53.6(8) . . . . ?
C35 C36 C40 C49 126.5(9) . . . . ?
C37 C36 C40 C49 -55.2(8) . . . . ?
C38 C37 C41 C1 1.5(10) . . . . ?
C36 C37 C41 C1 179.2(7) . . . . ?
C38 C37 C41 C44 129.7(7) . . . . ?
C36 C37 C41 C44 -52.6(8) . . . . ?
C38 C37 C41 C54 -123.9(7) . . . . ?
C36 C37 C41 C54 53.7(8) . . . . ?
C48 C43 C44 C45 0.5(13) . . . . ?
C48 C43 C44 C41 179.6(8) . . . . ?
C1 C41 C44 C45 -178.3(8) . . . . ?
C37 C41 C44 C45 52.7(9) . . . . ?
C54 C41 C44 C45 -55.5(9) . . . . ?
C1 C41 C44 C43 2.6(12) . . . . ?
C37 C41 C44 C43 -126.5(8) . . . . ?
C54 C41 C44 C43 125.3(8) . . . . ?
C43 C44 C45 C46 -0.4(14) . . . . ?
C41 C44 C45 C46 -179.6(8) . . . . ?
C43 C44 C45 C40 179.5(8) . . . . ?
C41 C44 C45 C40 0.4(11) . . . . ?
C39 C40 C45 C44 -178.6(8) . . . . ?
C49 C40 C45 C44 55.0(9) . . . . ?
C36 C40 C45 C44 -54.5(9) . . . . ?
C39 C40 C45 C46 1.3(13) . . . . ?
C49 C40 C45 C46 -125.1(9) . . . . ?
C36 C40 C45 C46 125.5(9) . . . . ?
C44 C45 C46 C47 -3.5(15) . . . . ?
C40 C45 C46 C47 176.6(9) . . . . ?
C45 C46 C47 C48 7.0(15) . . . . ?
C46 C47 C48 C43 -7.1(16) . . . . ?
C44 C43 C48 C47 3.3(15) . . . . ?
C39 C40 C49 C50 -4.9(10) . . . . ?
C45 C40 C49 C50 120.9(8) . . . . ?
C36 C40 C49 C50 -128.6(7) . . . . ?
C39 C40 C49 C54 179.6(6) . . . . ?
C45 C40 C49 C54 -54.6(8) . . . . ?
C36 C40 C49 C54 56.0(8) . . . . ?
C54 C49 C50 C51 -0.4(10) . . . . ?
C40 C49 C50 C51 -175.7(6) . . . . ?
C63 O19 C51 C50 -12.3(11) . . . . ?
C63 O19 C51 C52 167.9(7) . . . . ?
C49 C50 C51 O19 178.6(6) . . . . ?
C49 C50 C51 C52 -1.5(10) . . . . ?
C55 O20 C52 C53 12.7(9) . . . . ?
C55 O20 C52 C51 -164.8(5) . . . . ?
O19 C51 C52 O20 0.1(8) . . . . ?
C50 C51 C52 O20 -179.8(6) . . . . ?
O19 C51 C52 C53 -177.6(6) . . . . ?
C50 C51 C52 C53 2.5(10) . . . . ?
O20 C52 C53 C54 -179.0(6) . . . . ?
C51 C52 C53 C54 -1.5(9) . . . . ?
C52 C53 C54 C49 -0.4(10) . . . . ?
C52 C53 C54 C41 177.6(6) . . . . ?
C50 C49 C54 C53 1.4(10) . . . . ?
C40 C49 C54 C53 177.1(6) . . . . ?
C50 C49 C54 C41 -176.8(6) . . . . ?
C40 C49 C54 C41 -1.1(8) . . . . ?
C1 C41 C54 C53 1.0(10) . . . . ?
C37 C41 C54 C53 128.8(7) . . . . ?
C44 C41 C54 C53 -123.4(7) . . . . ?
C1 C41 C54 C49 179.2(6) . . . . ?
C37 C41 C54 C49 -53.0(7) . . . . ?
C44 C41 C54 C49 54.8(7) . . . . ?
C52 O20 C55 C56 171.3(5) . . . . ?
C57 O21 C56 C55 -164.1(7) . . . . ?
O20 C55 C56 O21 68.6(8) . . . . ?
C56 O21 C57 C58 -179.7(8) . . . . ?
C59 O22 C58 C57 118.4(9) . . . . ?
O21 C57 C58 O22 64.1(11) . . . . ?
C58 O22 C59 C60 87.0(13) . . . . ?
C61 O23 C60 C59 159.0(11) . . . . ?
O22 C59 C60 O23 60.3(14) . . . . ?
C60 O23 C61 C62 159.6(12) . . . . ?
C76 O24 C62 C61 -152.4(10) . . . . ?
O23 C61 C62 O24 -55.1(18) . . . . ?
C51 O19 C63 C64 -163.4(7) . . . . ?
C65 O18 C64 C63 144.6(12) . . . . ?
O19 C63 C64 O18 -66.8(11) . . . . ?
C64 O18 C65 C66 -134.9(15) . . . . ?
O18 C65 C66 O17 -60(2) . . . . ?
C67 O17 C66 C65 -116(2) . . . . ?
C66 O17 C67 C68 176.2(14) . . . . ?
C69 O16 C68 C67 169.2(13) . . . . ?
O17 C67 C68 O16 64(3) . . . . ?
C68 O16 C69 C70 170.1(13) . . . . ?
C71 O15 C70 C69 -169.6(13) . . . . ?
O16 C69 C70 O15 -26(3) . . . . ?
C70 O15 C71 C76 -104.6(15) . . . . ?
C70 O15 C71 C72 80.5(17) . . . . ?
C76 C71 C72 C73 -1.7(12) . . . . ?
O15 C71 C72 C73 173.1(8) . . . . ?
C71 C72 C73 C74 1.4(12) . . . . ?
C71 C72 C73 C9 179.9(8) . . . . ?
C12 C9 C73 C72 124.2(8) . . . . ?
C4 C9 C73 C72 -126.2(8) . . . . ?
C10 C9 C73 C72 0.0(12) . . . . ?
C12 C9 C73 C74 -57.3(8) . . . . ?
C4 C9 C73 C74 52.3(9) . . . . ?
C10 C9 C73 C74 178.5(7) . . . . ?
C72 C73 C74 C75 -2.8(12) . . . . ?
C9 C73 C74 C75 178.7(7) . . . . ?
C72 C73 C74 C8 -177.6(7) . . . . ?
C9 C73 C74 C8 3.8(9) . . . . ?
C11 C8 C74 C75 -122.3(8) . . . . ?
C5 C8 C74 C75 126.0(8) . . . . ?
C7 C8 C74 C75 3.7(10) . . . . ?
C11 C8 C74 C73 52.2(8) . . . . ?
C5 C8 C74 C73 -59.6(7) . . . . ?
C7 C8 C74 C73 178.1(6) . . . . ?
C73 C74 C75 C76 4.3(11) . . . . ?
C8 C74 C75 C76 178.2(7) . . . . ?
C74 C75 C76 C71 -4.5(11) . . . . ?
C74 C75 C76 O24 -178.9(7) . . . . ?
C72 C71 C76 C75 3.3(12) . . . . ?
O15 C71 C76 C75 -171.7(7) . . . . ?
C72 C71 C76 O24 178.1(7) . . . . ?
O15 C71 C76 O24 3.1(11) . . . . ?
C62 O24 C76 C75 -48.0(12) . . . . ?
C62 O24 C76 C71 137.4(9) . . . . ?
C128 O2 C78 C79 -161(4) . . . . ?
C80 N3 C79 C78 120.6(14) . . . . ?
C84 N3 C79 C78 -62.3(16) . . . . ?
O2 C78 C79 N3 85.8(17) . . . . ?
C84 N3 C80 C81 -1.8(15) . . . . ?
C79 N3 C80 C81 175.3(10) . . . . ?
N3 C80 C81 C82 -1.3(16) . . . . ?
C80 C81 C82 C83 2.7(14) . . . . ?
C80 C81 C82 C85 179.0(9) . . . . ?
C81 C82 C83 C84 -1.3(13) . . . . ?
C85 C82 C83 C84 -177.6(8) . . . . ?
C80 N3 C84 C83 3.3(15) . . . . ?
C79 N3 C84 C83 -173.7(10) . . . . ?
C82 C83 C84 N3 -1.6(15) . . . . ?
C83 C82 C85 C86 162.6(9) . . . . ?
C81 C82 C85 C86 -13.4(13) . . . . ?
C83 C82 C85 C88 -17.2(12) . . . . ?
C81 C82 C85 C88 166.8(8) . . . . ?
C88 C85 C86 C87 -3.5(14) . . . . ?
C82 C85 C86 C87 176.7(9) . . . . ?
C89 N4 C87 C86 -2.0(15) . . . . ?
C90 N4 C87 C86 176.4(10) . . . . ?
C85 C86 C87 N4 5.4(16) . . . . ?
C86 C85 C88 C89 -1.4(14) . . . . ?
C82 C85 C88 C89 178.4(9) . . . . ?
C85 C88 C89 N4 4.8(17) . . . . ?
C87 N4 C89 C88 -3.0(17) . . . . ?
C90 N4 C89 C88 178.6(11) . . . . ?
C87 N4 C90 C91 151.1(14) . . . . ?
C89 N4 C90 C91 -30.6(19) . . . . ?
C92 O1 C91 C90 98(2) . . . . ?
N4 C90 C91 O1 59(2) . . . . ?
C93 O4 C94 C95 93.0(16) . . . . ?
C96 N2 C95 C94 98.6(9) . . . . ?
C100 N2 C95 C94 -85.9(9) . . . . ?
O4 C94 C95 N2 65.9(10) . . . . ?
C100 N2 C96 C97 -0.1(12) . . . . ?
C95 N2 C96 C97 175.5(7) . . . . ?
N2 C96 C97 C98 -0.8(12) . . . . ?
C96 C97 C98 C99 0.9(11) . . . . ?
C96 C97 C98 C103 -176.3(7) . . . . ?
C97 C98 C99 C100 0.0(11) . . . . ?
C103 C98 C99 C100 177.0(7) . . . . ?
C96 N2 C100 C99 1.0(11) . . . . ?
C95 N2 C100 C99 -174.7(7) . . . . ?
C98 C99 C100 N2 -0.9(12) . . . . ?
C105 N1 C102 C101 0.1(13) . . . . ?
C106 N1 C102 C101 -175.9(8) . . . . ?
C103 C101 C102 N1 -0.4(14) . . . . ?
C102 C101 C103 C104 0.6(13) . . . . ?
C102 C101 C103 C98 177.7(8) . . . . ?
C99 C98 C103 C101 -152.1(8) . . . . ?
C97 C98 C103 C101 24.9(11) . . . . ?
C99 C98 C103 C104 25.0(11) . . . . ?
C97 C98 C103 C104 -157.9(7) . . . . ?
C101 C103 C104 C105 -0.4(13) . . . . ?
C98 C103 C104 C105 -177.7(8) . . . . ?
C102 N1 C105 C104 0.0(13) . . . . ?
C106 N1 C105 C104 175.7(8) . . . . ?
C103 C104 C105 N1 0.1(13) . . . . ?
C102 N1 C106 C107 58.5(12) . . . . ?
C105 N1 C106 C107 -117.4(10) . . . . ?
C108 O3 C107 C106 176.1(13) . . . . ?
N1 C106 C107 O3 73.5(12) . . . . ?
C115 C42 C110 C109 0.4(13) . . . . ?
C111 C42 C110 C109 -178.4(9) . . . . ?
C117 C109 C110 C42 -2.0(16) . . . . ?
C110 C42 C111 C112 179.7(9) . . . . ?
C115 C42 C111 C112 0.9(13) . . . . ?
C42 C111 C112 C113 0.6(15) . . . . ?
C111 C112 C113 C114 1.1(14) . . . . ?
C112 C113 C114 C115 -4.1(12) . . . . ?
C112 C113 C114 C118 -179.2(8) . . . . ?
C110 C42 C115 C114 177.3(8) . . . . ?
C111 C42 C115 C114 -3.9(11) . . . . ?
C110 C42 C115 C116 1.6(12) . . . . ?
C111 C42 C115 C116 -179.7(7) . . . . ?
C113 C114 C115 C42 5.5(11) . . . . ?
C118 C114 C115 C42 -179.3(7) . . . . ?
C113 C114 C115 C116 -178.8(7) . . . . ?
C118 C114 C115 C116 -3.6(11) . . . . ?
C42 C115 C116 C117 -2.1(11) . . . . ?
C114 C115 C116 C117 -177.8(7) . . . . ?
C42 C115 C116 C126 179.5(7) . . . . ?
C114 C115 C116 C126 3.8(11) . . . . ?
C110 C109 C117 C116 1.4(16) . . . . ?
C126 C116 C117 C109 179.1(9) . . . . ?
C115 C116 C117 C109 0.7(13) . . . . ?
C113 C114 C118 C119 -6.3(12) . . . . ?
C115 C114 C118 C119 178.7(7) . . . . ?
C113 C114 C118 C127 176.8(7) . . . . ?
C115 C114 C118 C127 1.7(11) . . . . ?
C127 C118 C119 C120 0.8(11) . . . . ?
C114 C118 C119 C120 -176.3(8) . . . . ?
C118 C119 C120 C121 0.1(14) . . . . ?
C119 C120 C121 C122 -1.3(14) . . . . ?
C120 C121 C122 C127 1.6(13) . . . . ?
C120 C121 C122 C123 -177.5(8) . . . . ?
C127 C122 C123 C124 2.0(15) . . . . ?
C121 C122 C123 C124 -178.9(9) . . . . ?
C122 C123 C124 C125 0.9(14) . . . . ?
C123 C124 C125 C126 -0.7(13) . . . . ?
C124 C125 C126 C116 179.4(8) . . . . ?
C124 C125 C126 C127 -2.2(11) . . . . ?
C117 C116 C126 C125 -2.0(12) . . . . ?
C115 C116 C126 C125 176.3(7) . . . . ?
C117 C116 C126 C127 179.6(8) . . . . ?
C115 C116 C126 C127 -2.1(11) . . . . ?
C123 C122 C127 C118 178.3(8) . . . . ?
C121 C122 C127 C118 -0.8(13) . . . . ?
C123 C122 C127 C126 -4.8(13) . . . . ?
C121 C122 C127 C126 176.1(7) . . . . ?
C119 C118 C127 C122 -0.4(11) . . . . ?
C114 C118 C127 C122 176.8(8) . . . . ?
C119 C118 C127 C126 -177.3(7) . . . . ?
C114 C118 C127 C126 -0.1(11) . . . . ?
C125 C126 C127 C122 4.9(11) . . . . ?
C116 C126 C127 C122 -176.7(8) . . . . ?
C125 C126 C127 C118 -178.2(7) . . . . ?
C116 C126 C127 C118 0.3(11) . . . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         1.169
_refine_diff_density_min         -0.490
_refine_diff_density_rms         0.123

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 0.000 0.000 0.000 157 62 ' '
2 0.112 0.325 0.284 287 117 ' '
3 -0.112 0.675 0.716 287 117 ' '
4 0.119 0.536 0.568 7 2 ' '
5 0.265 0.665 0.575 77 27 ' '
6 0.399 0.834 0.848 115 45 ' '
7 0.601 0.166 0.152 115 45 ' '
8 0.737 0.338 0.425 78 30 ' '
9 0.892 0.467 0.434 6 2 ' '
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mx2020c
_database_code_depnum_ccdc_archive 'CCDC 1439432'
_audit_update_record             
;
2015-11-30 deposited with the CCDC.
2016-02-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C76 H92 O20, 2(C16 H22 N2 O2), C6 H4 S4, 4(F6 P), 2(C2 H3 N) '
_chemical_formula_sum            'C118 H146 F24 N6 O24 P4 S4'
_chemical_formula_weight         2740.53

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'
S S 0.1246 0.1234 '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                   15.070(4)
_cell_length_b                   15.155(3)
_cell_length_c                   16.795(4)
_cell_angle_alpha                69.85(2)
_cell_angle_beta                 78.78(2)
_cell_angle_gamma                60.465(16)
_cell_volume                     3131.8(13)
_cell_formula_units_Z            1
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9509
_cell_measurement_theta_min      1.55
_cell_measurement_theta_max      27.47

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.19
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.453
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1428
_exptl_absorpt_coefficient_mu    0.235
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.318
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2007)'


_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  'MM007-HF CCD(Saturn 724+)'
_diffrn_measurement_method       'ω scans at fixed χ = 45°'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            23175
_diffrn_reflns_av_R_equivalents  0.1250
_diffrn_reflns_av_sigmaI/netI    0.1402
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.39
_diffrn_reflns_theta_max         25.00
_reflns_number_total             10928
_reflns_number_gt                7789
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'Olex2 Ver 1.1'
_computing_molecular_graphics    'Olex2 Ver 1.1'
_computing_publication_material  'SHELX97 (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         10928
_refine_ls_number_parameters     816
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1697
_refine_ls_R_factor_gt           0.1350
_refine_ls_wR_factor_ref         0.3333
_refine_ls_wR_factor_gt          0.3082
_refine_ls_goodness_of_fit_ref   1.433
_refine_ls_restrained_S_all      1.433
_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
S2 S 0.63833(13) 0.89504(14) 0.44191(11) 0.0427(5) Uani 1 1 d . . .
S1 S 0.60703(13) 0.99219(14) 0.57694(11) 0.0423(5) Uani 1 1 d . . .
C44 C 0.7427(5) 0.8517(5) 0.5008(4) 0.0371(15) Uani 1 1 d . . .
H44 H 0.8081 0.7993 0.4888 0.045 Uiso 1 1 calc R . .
C52 C 0.5499(5) 0.9762(6) 0.5039(4) 0.0454(17) Uani 1 1 d . . .
C70 C 0.7298(5) 0.8923(6) 0.5616(5) 0.0478(18) Uani 1 1 d . . .
H70 H 0.7845 0.8689 0.5964 0.057 Uiso 1 1 calc R . .
P1 P 0.34321(15) 0.46929(16) 0.65605(12) 0.0451(5) Uani 1 1 d . . .
O10 O 0.9006(3) 0.6155(3) 0.4917(2) 0.0330(10) Uani 1 1 d . . .
O4 O 0.9615(3) 0.6578(3) 0.5995(2) 0.0325(10) Uani 1 1 d . . .
O2 O 0.4443(3) 0.6695(4) 0.9333(3) 0.0423(11) Uani 1 1 d . . .
O3 O 0.3564(3) 0.8538(3) 0.9920(2) 0.0394(11) Uani 1 1 d . . .
O1 O 0.3815(3) 0.6486(4) 0.8028(3) 0.0410(11) Uani 1 1 d . . .
O9 O 0.8247(4) 0.7710(3) 0.3405(3) 0.0419(11) Uani 1 1 d . . .
O5 O 0.9799(4) 0.8529(3) 0.5609(3) 0.0414(11) Uani 1 1 d . . .
O8 O 0.7772(3) 0.9553(3) 0.1292(2) 0.0375(11) Uani 1 1 d . . .
N1 N 0.5469(4) 0.8527(4) 0.8259(3) 0.0404(13) Uani 1 1 d . . .
O6 O 0.8684(3) 1.0193(4) 0.3564(3) 0.0424(11) Uani 1 1 d . . .
C15 C 0.9075(5) 0.6017(5) 0.6335(4) 0.0332(14) Uani 1 1 d . . .
O7 O 0.8163(4) 1.1967(4) 0.2121(3) 0.0493(13) Uani 1 1 d . . .
C11 C 0.8336(4) 0.5057(5) 0.7464(4) 0.0290(13) Uani 1 1 d . . .
C18 C 0.8650(5) 0.5985(5) 0.4298(4) 0.0339(14) Uani 1 1 d . . .
H18A H 0.7908 0.6214 0.4386 0.041 Uiso 1 1 calc R . .
H18B H 0.9005 0.5223 0.4333 0.041 Uiso 1 1 calc R . .
C43 C 0.5965(5) 0.7680(6) 0.7192(4) 0.0412(16) Uani 1 1 d . . .
H43 H 0.6495 0.7258 0.6871 0.049 Uiso 1 1 calc R . .
C14 C 0.8757(4) 0.5765(5) 0.5743(4) 0.0283(13) Uani 1 1 d . . .
C22 C 1.0027(5) 0.6797(5) 0.6556(4) 0.0360(15) Uani 1 1 d . . .
H22A H 1.0536 0.6127 0.6920 0.043 Uiso 1 1 calc R . .
H22B H 0.9477 0.7175 0.6927 0.043 Uiso 1 1 calc R . .
C13 C 0.8194(5) 0.5216(5) 0.6010(4) 0.0312(14) Uani 1 1 d . . .
H13 H 0.7951 0.5075 0.5610 0.037 Uiso 1 1 calc R . .
N2 N 0.4087(4) 0.7225(4) 0.5245(3) 0.0413(14) Uani 1 1 d . . .
C9 C 0.8074(5) 0.4601(5) 0.8405(4) 0.0304(14) Uani 1 1 d . . .
C16 C 0.8874(4) 0.5643(5) 0.7210(3) 0.0294(13) Uani 1 1 d . . .
H16 H 0.9101 0.5788 0.7617 0.035 Uiso 1 1 calc R . .
F5 F 0.4097(4) 0.3497(4) 0.6522(3) 0.0824(18) Uani 1 1 d . . .
C7 C 0.6986(5) 0.4032(6) 0.6625(4) 0.0393(16) Uani 1 1 d . . .
H7A H 0.7560 0.3616 0.6299 0.059 Uiso 1 1 calc R . .
H7B H 0.6538 0.4711 0.6239 0.059 Uiso 1 1 calc R . .
H7C H 0.6602 0.3640 0.6920 0.059 Uiso 1 1 calc R . .
C8 C 0.7386(4) 0.4232(5) 0.7266(3) 0.0308(14) Uani 1 1 d . . .
F1 F 0.4383(3) 0.4930(4) 0.6174(3) 0.0690(13) Uani 1 1 d . . .
C30 C 0.6218(5) 0.5603(5) 0.8982(4) 0.0304(13) Uani 1 1 d . . .
H30 H 0.6462 0.5670 0.9428 0.037 Uiso 1 1 calc R . .
C4 C 0.8500(5) 0.3406(5) 0.8490(4) 0.0332(14) Uani 1 1 d . . .
C49 C 0.3381(5) 0.7721(5) 0.5788(4) 0.0407(16) Uani 1 1 d . . .
H49 H 0.2694 0.7865 0.5776 0.049 Uiso 1 1 calc R . .
C32 C 0.4823(5) 0.5915(5) 0.8253(4) 0.0358(15) Uani 1 1 d . . .
C33 C 0.5510(5) 0.5300(5) 0.7728(4) 0.0314(14) Uani 1 1 d . . .
H33 H 0.5266 0.5182 0.7313 0.038 Uiso 1 1 calc R . .
C12 C 0.7986(5) 0.4868(5) 0.6881(4) 0.0326(14) Uani 1 1 d . . .
C29 C 0.6900(4) 0.5048(5) 0.8434(3) 0.0282(13) Uani 1 1 d . . .
C42 C 0.6202(6) 0.7905(6) 0.7815(4) 0.0437(17) Uani 1 1 d . . .
H42 H 0.6897 0.7617 0.7938 0.052 Uiso 1 1 calc R . .
O12 O 0.2498(4) 0.8731(4) 0.4022(3) 0.0540(13) Uani 1 1 d . . .
C10 C 0.8463(5) 0.4805(6) 0.9053(4) 0.0376(15) Uani 1 1 d . . .
H10A H 0.8150 0.5570 0.8968 0.056 Uiso 1 1 calc R . .
H10B H 0.9206 0.4516 0.8986 0.056 Uiso 1 1 calc R . .
H10C H 0.8284 0.4460 0.9625 0.056 Uiso 1 1 calc R . .
C31 C 0.5171(5) 0.6064(5) 0.8872(4) 0.0325(14) Uani 1 1 d . . .
C1 C 0.4950(5) 0.8066(5) 0.7022(4) 0.0350(15) Uani 1 1 d . . .
C5 C 0.8127(5) 0.3215(5) 0.7900(4) 0.0340(14) Uani 1 1 d . . .
C34 C 0.6548(5) 0.4869(5) 0.7827(4) 0.0333(14) Uani 1 1 d . . .
C24 C 0.9747(5) 0.8753(5) 0.4725(4) 0.0424(16) Uani 1 1 d . . .
H24A H 0.9538 0.8288 0.4605 0.051 Uiso 1 1 calc R . .
H24B H 1.0419 0.8642 0.4442 0.051 Uiso 1 1 calc R . .
C45 C 0.4203(5) 0.8729(5) 0.7493(4) 0.0392(15) Uani 1 1 d . . .
H45 H 0.3501 0.9031 0.7384 0.047 Uiso 1 1 calc R . .
C26 C 0.9422(5) 1.0378(6) 0.2952(4) 0.0469(18) Uani 1 1 d . . .
H26A H 1.0029 0.9696 0.2941 0.056 Uiso 1 1 calc R . .
H26B H 0.9643 1.0816 0.3103 0.056 Uiso 1 1 calc R . .
F3 F 0.2787(4) 0.5888(4) 0.6578(3) 0.0805(16) Uani 1 1 d . . .
C6 C 0.8435(5) 0.2201(5) 0.7898(4) 0.0354(15) Uani 1 1 d . . .
H6 H 0.8184 0.2079 0.7491 0.042 Uiso 1 1 calc R . .
F2 F 0.2494(4) 0.4468(5) 0.6931(3) 0.0836(17) Uani 1 1 d . . .
C35 C 0.3037(5) 0.6349(5) 0.8618(4) 0.0441(17) Uani 1 1 d . . .
H35A H 0.3334 0.5883 0.9179 0.053 Uiso 1 1 calc R . .
H35B H 0.2739 0.6012 0.8418 0.053 Uiso 1 1 calc R . .
F4 F 0.3790(5) 0.4352(4) 0.7479(3) 0.0847(17) Uani 1 1 d . . .
C47 C 0.4647(5) 0.7807(5) 0.6388(4) 0.0396(16) Uani 1 1 d . . .
O11 O 0.4720(4) 1.0585(4) 0.8591(4) 0.0666(16) Uani 1 1 d . . .
C25 C 0.8965(6) 0.9897(5) 0.4413(4) 0.0456(17) Uani 1 1 d . . .
H25A H 0.8348 1.0024 0.4790 0.055 Uiso 1 1 calc R . .
H25B H 0.9243 1.0353 0.4450 0.055 Uiso 1 1 calc R . .
C50 C 0.5357(5) 0.7293(5) 0.5812(4) 0.0410(16) Uani 1 1 d . . .
H50 H 0.6051 0.7128 0.5817 0.049 Uiso 1 1 calc R . .
F6 F 0.3102(5) 0.5014(4) 0.5621(3) 0.0845(17) Uani 1 1 d . . .
C2 C 0.9500(5) 0.1529(6) 0.9080(4) 0.0465(18) Uani 1 1 d . . .
H2 H 0.9974 0.0949 0.9484 0.056 Uiso 1 1 calc R . .
C48 C 0.3642(5) 0.8016(6) 0.6351(4) 0.0421(16) Uani 1 1 d . . .
H48 H 0.3133 0.8368 0.6723 0.051 Uiso 1 1 calc R . .
C41 C 0.5748(6) 0.8735(6) 0.8962(4) 0.0485(18) Uani 1 1 d . . .
H41A H 0.5264 0.8697 0.9450 0.058 Uiso 1 1 calc R . .
H41B H 0.6439 0.8173 0.9152 0.058 Uiso 1 1 calc R . .
C17 C 0.8862(5) 0.6623(5) 0.3447(4) 0.0337(14) Uani 1 1 d . . .
H17A H 0.9593 0.6447 0.3382 0.040 Uiso 1 1 calc R . .
H17B H 0.8691 0.6467 0.2988 0.040 Uiso 1 1 calc R . .
C23 C 1.0521(5) 0.7467(5) 0.6039(4) 0.0410(16) Uani 1 1 d . . .
H23A H 1.0929 0.7501 0.6414 0.049 Uiso 1 1 calc R . .
H23B H 1.0995 0.7128 0.5612 0.049 Uiso 1 1 calc R . .
C3 C 0.9197(5) 0.2557(5) 0.9086(4) 0.0390(16) Uani 1 1 d . . .
H3 H 0.9458 0.2678 0.9488 0.047 Uiso 1 1 calc R . .
C21 C 0.7572(5) 0.9609(5) 0.0465(4) 0.0423(17) Uani 1 1 d . . .
H21A H 0.6960 0.9515 0.0497 0.051 Uiso 1 1 calc R . .
H21B H 0.8159 0.9041 0.0258 0.051 Uiso 1 1 calc R . .
C20 C 0.7940(6) 0.8561(6) 0.1889(4) 0.0488(19) Uani 1 1 d . . .
H20A H 0.8407 0.7980 0.1637 0.059 Uiso 1 1 calc R . .
H20B H 0.7286 0.8529 0.2047 0.059 Uiso 1 1 calc R . .
C37 C 0.3770(5) 0.7484(5) 1.0456(4) 0.0365(15) Uani 1 1 d . . .
H37A H 0.3182 0.7357 1.0468 0.044 Uiso 1 1 calc R . .
H37B H 0.3886 0.7403 1.1043 0.044 Uiso 1 1 calc R . .
C46 C 0.4482(6) 0.8941(6) 0.8107(5) 0.0492(18) Uani 1 1 d . . .
H46 H 0.3974 0.9383 0.8426 0.059 Uiso 1 1 calc R . .
C36 C 0.4695(5) 0.6713(5) 1.0104(4) 0.0362(15) Uani 1 1 d . . .
H36A H 0.5244 0.6924 0.9991 0.043 Uiso 1 1 calc R . .
H36B H 0.4942 0.5998 1.0518 0.043 Uiso 1 1 calc R . .
C19 C 0.3781(6) 0.6996(6) 0.4584(5) 0.052(2) Uani 1 1 d . . .
H19A H 0.3217 0.6810 0.4809 0.062 Uiso 1 1 calc R . .
H19B H 0.4364 0.6384 0.4425 0.062 Uiso 1 1 calc R . .
C1A C 0.9138(5) 0.1328(5) 0.8514(4) 0.0440(17) Uani 1 1 d . . .
H1A H 0.9349 0.0619 0.8528 0.053 Uiso 1 1 calc R . .
C51 C 0.5067(6) 0.7030(6) 0.5250(4) 0.0465(18) Uani 1 1 d . . .
H51 H 0.5555 0.6704 0.4856 0.056 Uiso 1 1 calc R . .
C27 C 0.8949(5) 1.0941(6) 0.2101(4) 0.0459(18) Uani 1 1 d . . .
H27A H 0.9468 1.1002 0.1654 0.055 Uiso 1 1 calc R . .
H27B H 0.8660 1.0542 0.1977 0.055 Uiso 1 1 calc R . .
C53 C 0.3442(6) 0.7944(6) 0.3821(5) 0.0492(18) Uani 1 1 d . . .
H53A H 0.3953 0.8211 0.3656 0.059 Uiso 1 1 calc R . .
H53B H 0.3371 0.7751 0.3339 0.059 Uiso 1 1 calc R . .
C1B C 0.8401(6) 0.8437(6) 0.2661(4) 0.0440(17) Uani 1 1 d . . .
H1BA H 0.9143 0.8192 0.2551 0.053 Uiso 1 1 calc R . .
H1BB H 0.8101 0.9137 0.2761 0.053 Uiso 1 1 calc R . .
C28 C 0.7770(6) 1.2596(6) 0.1305(4) 0.057(2) Uani 1 1 d . . .
H28A H 0.7479 1.2261 0.1094 0.069 Uiso 1 1 calc R . .
H28B H 0.8319 1.2674 0.0902 0.069 Uiso 1 1 calc R . .
C38 C 0.2598(5) 0.9318(5) 1.0130(4) 0.0436(17) Uani 1 1 d . . .
H38A H 0.2587 0.9309 1.0724 0.052 Uiso 1 1 calc R . .
H38B H 0.2050 0.9165 1.0073 0.052 Uiso 1 1 calc R . .
C40 C 0.5730(6) 0.9783(6) 0.8708(5) 0.056(2) Uani 1 1 d . . .
H40A H 0.6036 0.9831 0.9153 0.067 Uiso 1 1 calc R . .
H40B H 0.6136 0.9870 0.8174 0.067 Uiso 1 1 calc R . .
C54 C 0.2110(6) 0.9657(6) 0.3313(5) 0.057(2) Uani 1 1 d . . .
H54A H 0.1497 1.0218 0.3493 0.085 Uiso 1 1 calc R . .
H54B H 0.1938 0.9490 0.2868 0.085 Uiso 1 1 calc R . .
H54C H 0.2629 0.9899 0.3092 0.085 Uiso 1 1 calc R . .
C39 C 0.4625(9) 1.1613(7) 0.8387(7) 0.089(3) Uani 1 1 d . . .
H39A H 0.4817 1.1692 0.8874 0.133 Uiso 1 1 calc R . .
H39B H 0.3917 1.2141 0.8248 0.133 Uiso 1 1 calc R . .
H39C H 0.5075 1.1719 0.7898 0.133 Uiso 1 1 calc R . .
P2 P 0.10647(16) 0.22041(17) 0.12436(12) 0.0457(5) Uani 1 1 d . . .
F7 F 0.0263(4) 0.2222(6) 0.1980(3) 0.097(2) Uani 1 1 d . . .
F12 F 0.1355(7) 0.1031(5) 0.1361(4) 0.137(3) Uani 1 1 d . . .
F8 F 0.1925(5) 0.2129(6) 0.0536(3) 0.100(2) Uani 1 1 d . . .
F11 F 0.0310(5) 0.2555(7) 0.0586(4) 0.138(3) Uani 1 1 d . . .
F9 F 0.0876(6) 0.3324(5) 0.1182(4) 0.121(3) Uani 1 1 d . . .
F10 F 0.1884(4) 0.1829(6) 0.1950(4) 0.109(2) Uani 1 1 d . . .
N3 N 0.6959(6) 0.6380(6) 0.0430(4) 0.0662(19) Uani 1 1 d . . .
C56 C 0.7702(6) 0.6005(7) 0.0773(5) 0.054(2) Uani 1 1 d . . .
C55 C 0.8666(7) 0.5526(10) 0.1143(6) 0.106(4) Uani 1 1 d . . .
H55A H 0.8612 0.5873 0.1560 0.159 Uiso 1 1 calc R . .
H55B H 0.9173 0.5604 0.0699 0.159 Uiso 1 1 calc R . .
H55C H 0.8878 0.4771 0.1426 0.159 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
S2 C44 1.739(6) . ?
S2 C52 1.761(7) . ?
S1 C70 1.762(7) . ?
S1 C52 1.768(7) . ?
C44 C70 1.303(9) . ?
C44 H44 0.9500 . ?
C52 C52 1.319(14) 2_676 ?
C70 H70 0.9500 . ?
P1 F4 1.562(5) . ?
P1 F2 1.577(5) . ?
P1 F6 1.585(5) . ?
P1 F3 1.587(5) . ?
P1 F5 1.599(5) . ?
P1 F1 1.609(5) . ?
O10 C14 1.366(7) . ?
O10 C18 1.405(7) . ?
O4 C15 1.371(7) . ?
O4 C22 1.425(7) . ?
O2 C31 1.365(7) . ?
O2 C36 1.432(7) . ?
O3 C38 1.425(7) . ?
O3 C37 1.445(7) . ?
O1 C32 1.379(7) . ?
O1 C35 1.431(7) . ?
O9 C17 1.421(7) . ?
O9 C1B 1.421(7) . ?
O5 C24 1.415(7) . ?
O5 C23 1.440(8) . ?
O8 C20 1.419(8) . ?
O8 C21 1.443(7) . ?
N1 C46 1.338(9) . ?
N1 C42 1.341(8) . ?
N1 C41 1.501(8) . ?
O6 C25 1.421(7) . ?
O6 C26 1.427(8) . ?
C15 C16 1.412(8) . ?
C15 C14 1.412(8) . ?
O7 C28 1.413(8) . ?
O7 C27 1.423(8) . ?
C11 C12 1.366(8) . ?
C11 C16 1.394(8) . ?
C11 C9 1.550(8) . ?
C18 C17 1.501(8) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C43 C42 1.360(9) . ?
C43 C1 1.392(9) . ?
C43 H43 0.9500 . ?
C14 C13 1.380(8) . ?
C22 C23 1.491(8) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C13 C12 1.404(8) . ?
C13 H13 0.9500 . ?
N2 C49 1.354(8) . ?
N2 C51 1.356(9) . ?
N2 C19 1.478(8) . ?
C9 C10 1.510(8) . ?
C9 C29 1.549(8) . ?
C9 C4 1.557(9) . ?
C16 H16 0.9500 . ?
C7 C8 1.506(8) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C12 1.538(8) . ?
C8 C34 1.542(8) . ?
C8 C5 1.546(8) . ?
C30 C29 1.388(8) . ?
C30 C31 1.396(8) . ?
C30 H30 0.9500 . ?
C4 C3 1.396(9) . ?
C4 C5 1.399(9) . ?
C49 C48 1.365(9) . ?
C49 H49 0.9500 . ?
C32 C31 1.378(8) . ?
C32 C33 1.406(9) . ?
C33 C34 1.386(8) . ?
C33 H33 0.9500 . ?
C29 C34 1.390(8) . ?
C42 H42 0.9500 . ?
O12 C53 1.406(8) . ?
O12 C54 1.428(8) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C1 C45 1.411(9) . ?
C1 C47 1.466(9) . ?
C5 C6 1.370(8) . ?
C24 C25 1.506(9) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C45 C46 1.369(9) . ?
C45 H45 0.9500 . ?
C26 C27 1.496(9) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C6 C1A 1.430(9) . ?
C6 H6 0.9500 . ?
C35 C28 1.488(9) 2_676 ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C47 C48 1.396(9) . ?
C47 C50 1.408(9) . ?
O11 C40 1.401(9) . ?
O11 C39 1.413(9) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C50 C51 1.353(9) . ?
C50 H50 0.9500 . ?
C2 C1A 1.365(10) . ?
C2 C3 1.394(9) . ?
C2 H2 0.9500 . ?
C48 H48 0.9500 . ?
C41 C40 1.484(10) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C3 H3 0.9500 . ?
C21 C38 1.509(9) 2_676 ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C20 C1B 1.501(8) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C37 C36 1.485(8) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C46 H46 0.9500 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C19 C53 1.493(10) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C1A H1A 0.9500 . ?
C51 H51 0.9500 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C1B H1BA 0.9900 . ?
C1B H1BB 0.9900 . ?
C28 C35 1.488(9) 2_676 ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C38 C21 1.509(9) 2_676 ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
P2 F11 1.511(5) . ?
P2 F9 1.544(5) . ?
P2 F7 1.549(4) . ?
P2 F12 1.554(6) . ?
P2 F8 1.567(5) . ?
P2 F10 1.634(6) . ?
N3 C56 1.143(10) . ?
C56 C55 1.423(11) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 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
C44 S2 C52 94.6(3) . . ?
C70 S1 C52 94.2(3) . . ?
C70 C44 S2 118.9(5) . . ?
C70 C44 H44 120.5 . . ?
S2 C44 H44 120.5 . . ?
C52 C52 S2 124.1(8) 2_676 . ?
C52 C52 S1 122.2(8) 2_676 . ?
S2 C52 S1 113.7(4) . . ?
C44 C70 S1 117.4(6) . . ?
C44 C70 H70 121.3 . . ?
S1 C70 H70 121.3 . . ?
F4 P1 F2 90.2(3) . . ?
F4 P1 F6 178.3(4) . . ?
F2 P1 F6 90.8(3) . . ?
F4 P1 F3 90.4(3) . . ?
F2 P1 F3 91.5(3) . . ?
F6 P1 F3 91.0(3) . . ?
F4 P1 F5 90.4(3) . . ?
F2 P1 F5 89.7(3) . . ?
F6 P1 F5 88.2(3) . . ?
F3 P1 F5 178.5(3) . . ?
F4 P1 F1 90.3(3) . . ?
F2 P1 F1 179.4(3) . . ?
F6 P1 F1 88.7(3) . . ?
F3 P1 F1 88.3(3) . . ?
F5 P1 F1 90.5(3) . . ?
C14 O10 C18 116.7(4) . . ?
C15 O4 C22 118.6(4) . . ?
C31 O2 C36 120.4(5) . . ?
C38 O3 C37 111.6(4) . . ?
C32 O1 C35 120.4(5) . . ?
C17 O9 C1B 115.2(5) . . ?
C24 O5 C23 115.5(5) . . ?
C20 O8 C21 111.2(5) . . ?
C46 N1 C42 121.2(6) . . ?
C46 N1 C41 118.7(6) . . ?
C42 N1 C41 120.1(6) . . ?
C25 O6 C26 112.8(5) . . ?
O4 C15 C16 125.1(5) . . ?
O4 C15 C14 115.1(5) . . ?
C16 C15 C14 119.7(6) . . ?
C28 O7 C27 110.9(5) . . ?
C12 C11 C16 120.9(5) . . ?
C12 C11 C9 115.6(5) . . ?
C16 C11 C9 123.5(5) . . ?
O10 C18 C17 107.5(5) . . ?
O10 C18 H18A 110.2 . . ?
C17 C18 H18A 110.2 . . ?
O10 C18 H18B 110.2 . . ?
C17 C18 H18B 110.2 . . ?
H18A C18 H18B 108.5 . . ?
C42 C43 C1 120.3(7) . . ?
C42 C43 H43 119.9 . . ?
C1 C43 H43 119.9 . . ?
O10 C14 C13 125.1(5) . . ?
O10 C14 C15 114.5(5) . . ?
C13 C14 C15 120.3(5) . . ?
O4 C22 C23 108.5(5) . . ?
O4 C22 H22A 110.0 . . ?
C23 C22 H22A 110.0 . . ?
O4 C22 H22B 110.0 . . ?
C23 C22 H22B 110.0 . . ?
H22A C22 H22B 108.4 . . ?
C14 C13 C12 119.0(5) . . ?
C14 C13 H13 120.5 . . ?
C12 C13 H13 120.5 . . ?
C49 N2 C51 119.8(6) . . ?
C49 N2 C19 120.5(6) . . ?
C51 N2 C19 119.3(6) . . ?
C10 C9 C29 114.2(5) . . ?
C10 C9 C11 115.8(5) . . ?
C29 C9 C11 104.2(5) . . ?
C10 C9 C4 114.2(5) . . ?
C29 C9 C4 104.5(5) . . ?
C11 C9 C4 102.6(5) . . ?
C11 C16 C15 118.7(5) . . ?
C11 C16 H16 120.6 . . ?
C15 C16 H16 120.6 . . ?
C8 C7 H7A 109.5 . . ?
C8 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C8 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C7 C8 C12 114.6(5) . . ?
C7 C8 C34 114.1(5) . . ?
C12 C8 C34 103.8(5) . . ?
C7 C8 C5 114.3(5) . . ?
C12 C8 C5 104.0(5) . . ?
C34 C8 C5 104.8(5) . . ?
C29 C30 C31 119.4(5) . . ?
C29 C30 H30 120.3 . . ?
C31 C30 H30 120.3 . . ?
C3 C4 C5 120.0(6) . . ?
C3 C4 C9 125.8(6) . . ?
C5 C4 C9 114.3(6) . . ?
N2 C49 C48 121.0(6) . . ?
N2 C49 H49 119.5 . . ?
C48 C49 H49 119.5 . . ?
C31 C32 O1 122.0(6) . . ?
C31 C32 C33 120.8(6) . . ?
O1 C32 C33 116.4(6) . . ?
C34 C33 C32 118.8(6) . . ?
C34 C33 H33 120.6 . . ?
C32 C33 H33 120.6 . . ?
C11 C12 C13 121.1(6) . . ?
C11 C12 C8 114.4(5) . . ?
C13 C12 C8 124.5(5) . . ?
C30 C29 C34 120.5(6) . . ?
C30 C29 C9 125.8(5) . . ?
C34 C29 C9 113.8(5) . . ?
N1 C42 C43 121.1(7) . . ?
N1 C42 H42 119.5 . . ?
C43 C42 H42 119.5 . . ?
C53 O12 C54 111.7(5) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O2 C31 C32 116.2(6) . . ?
O2 C31 C30 123.9(5) . . ?
C32 C31 C30 119.9(6) . . ?
C43 C1 C45 116.9(6) . . ?
C43 C1 C47 122.8(6) . . ?
C45 C1 C47 120.3(6) . . ?
C6 C5 C4 120.8(6) . . ?
C6 C5 C8 125.1(6) . . ?
C4 C5 C8 114.1(5) . . ?
C33 C34 C29 120.3(6) . . ?
C33 C34 C8 124.4(5) . . ?
C29 C34 C8 115.1(5) . . ?
O5 C24 C25 106.2(5) . . ?
O5 C24 H24A 110.5 . . ?
C25 C24 H24A 110.5 . . ?
O5 C24 H24B 110.5 . . ?
C25 C24 H24B 110.5 . . ?
H24A C24 H24B 108.7 . . ?
C46 C45 C1 120.5(6) . . ?
C46 C45 H45 119.8 . . ?
C1 C45 H45 119.8 . . ?
O6 C26 C27 108.5(6) . . ?
O6 C26 H26A 110.0 . . ?
C27 C26 H26A 110.0 . . ?
O6 C26 H26B 110.0 . . ?
C27 C26 H26B 110.0 . . ?
H26A C26 H26B 108.4 . . ?
C5 C6 C1A 119.5(6) . . ?
C5 C6 H6 120.2 . . ?
C1A C6 H6 120.2 . . ?
O1 C35 C28 109.1(6) . 2_676 ?
O1 C35 H35A 109.9 . . ?
C28 C35 H35A 109.9 2_676 . ?
O1 C35 H35B 109.9 . . ?
C28 C35 H35B 109.9 2_676 . ?
H35A C35 H35B 108.3 . . ?
C48 C47 C50 116.5(6) . . ?
C48 C47 C1 121.4(6) . . ?
C50 C47 C1 122.1(6) . . ?
C40 O11 C39 113.3(7) . . ?
O6 C25 C24 113.0(6) . . ?
O6 C25 H25A 109.0 . . ?
C24 C25 H25A 109.0 . . ?
O6 C25 H25B 109.0 . . ?
C24 C25 H25B 109.0 . . ?
H25A C25 H25B 107.8 . . ?
C51 C50 C47 121.1(7) . . ?
C51 C50 H50 119.4 . . ?
C47 C50 H50 119.4 . . ?
C1A C2 C3 122.2(7) . . ?
C1A C2 H2 118.9 . . ?
C3 C2 H2 118.9 . . ?
C49 C48 C47 120.8(6) . . ?
C49 C48 H48 119.6 . . ?
C47 C48 H48 119.6 . . ?
C40 C41 N1 112.9(6) . . ?
C40 C41 H41A 109.0 . . ?
N1 C41 H41A 109.0 . . ?
C40 C41 H41B 109.0 . . ?
N1 C41 H41B 109.0 . . ?
H41A C41 H41B 107.8 . . ?
O9 C17 C18 107.3(5) . . ?
O9 C17 H17A 110.3 . . ?
C18 C17 H17A 110.3 . . ?
O9 C17 H17B 110.3 . . ?
C18 C17 H17B 110.3 . . ?
H17A C17 H17B 108.5 . . ?
O5 C23 C22 113.0(5) . . ?
O5 C23 H23A 109.0 . . ?
C22 C23 H23A 109.0 . . ?
O5 C23 H23B 109.0 . . ?
C22 C23 H23B 109.0 . . ?
H23A C23 H23B 107.8 . . ?
C2 C3 C4 118.6(7) . . ?
C2 C3 H3 120.7 . . ?
C4 C3 H3 120.7 . . ?
O8 C21 C38 108.0(5) . 2_676 ?
O8 C21 H21A 110.1 . . ?
C38 C21 H21A 110.1 2_676 . ?
O8 C21 H21B 110.1 . . ?
C38 C21 H21B 110.1 2_676 . ?
H21A C21 H21B 108.4 . . ?
O8 C20 C1B 108.7(6) . . ?
O8 C20 H20A 109.9 . . ?
C1B C20 H20A 109.9 . . ?
O8 C20 H20B 109.9 . . ?
C1B C20 H20B 109.9 . . ?
H20A C20 H20B 108.3 . . ?
O3 C37 C36 107.9(5) . . ?
O3 C37 H37A 110.1 . . ?
C36 C37 H37A 110.1 . . ?
O3 C37 H37B 110.1 . . ?
C36 C37 H37B 110.1 . . ?
H37A C37 H37B 108.4 . . ?
N1 C46 C45 120.0(7) . . ?
N1 C46 H46 120.0 . . ?
C45 C46 H46 120.0 . . ?
O2 C36 C37 108.9(5) . . ?
O2 C36 H36A 109.9 . . ?
C37 C36 H36A 109.9 . . ?
O2 C36 H36B 109.9 . . ?
C37 C36 H36B 109.9 . . ?
H36A C36 H36B 108.3 . . ?
N2 C19 C53 109.8(6) . . ?
N2 C19 H19A 109.7 . . ?
C53 C19 H19A 109.7 . . ?
N2 C19 H19B 109.7 . . ?
C53 C19 H19B 109.7 . . ?
H19A C19 H19B 108.2 . . ?
C2 C1A C6 118.8(6) . . ?
C2 C1A H1A 120.6 . . ?
C6 C1A H1A 120.6 . . ?
C50 C51 N2 120.8(6) . . ?
C50 C51 H51 119.6 . . ?
N2 C51 H51 119.6 . . ?
O7 C27 C26 107.8(5) . . ?
O7 C27 H27A 110.2 . . ?
C26 C27 H27A 110.2 . . ?
O7 C27 H27B 110.2 . . ?
C26 C27 H27B 110.2 . . ?
H27A C27 H27B 108.5 . . ?
O12 C53 C19 108.4(6) . . ?
O12 C53 H53A 110.0 . . ?
C19 C53 H53A 110.0 . . ?
O12 C53 H53B 110.0 . . ?
C19 C53 H53B 110.0 . . ?
H53A C53 H53B 108.4 . . ?
O9 C1B C20 113.5(6) . . ?
O9 C1B H1BA 108.9 . . ?
C20 C1B H1BA 108.9 . . ?
O9 C1B H1BB 108.9 . . ?
C20 C1B H1BB 108.9 . . ?
H1BA C1B H1BB 107.7 . . ?
O7 C28 C35 107.3(6) . 2_676 ?
O7 C28 H28A 110.3 . . ?
C35 C28 H28A 110.3 2_676 . ?
O7 C28 H28B 110.3 . . ?
C35 C28 H28B 110.3 2_676 . ?
H28A C28 H28B 108.5 . . ?
O3 C38 C21 108.6(5) . 2_676 ?
O3 C38 H38A 110.0 . . ?
C21 C38 H38A 110.0 2_676 . ?
O3 C38 H38B 110.0 . . ?
C21 C38 H38B 110.0 2_676 . ?
H38A C38 H38B 108.4 . . ?
O11 C40 C41 109.3(6) . . ?
O11 C40 H40A 109.8 . . ?
C41 C40 H40A 109.8 . . ?
O11 C40 H40B 109.8 . . ?
C41 C40 H40B 109.8 . . ?
H40A C40 H40B 108.3 . . ?
O12 C54 H54A 109.5 . . ?
O12 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
O12 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
O11 C39 H39A 109.5 . . ?
O11 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
O11 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
F11 P2 F9 96.6(5) . . ?
F11 P2 F7 92.6(3) . . ?
F9 P2 F7 91.8(4) . . ?
F11 P2 F12 89.4(5) . . ?
F9 P2 F12 174.0(5) . . ?
F7 P2 F12 89.1(4) . . ?
F11 P2 F8 90.2(3) . . ?
F9 P2 F8 89.7(4) . . ?
F7 P2 F8 176.6(4) . . ?
F12 P2 F8 89.0(4) . . ?
F11 P2 F10 179.7(4) . . ?
F9 P2 F10 83.2(4) . . ?
F7 P2 F10 87.7(3) . . ?
F12 P2 F10 90.8(4) . . ?
F8 P2 F10 89.5(3) . . ?
N3 C56 C55 175.8(9) . . ?
C56 C55 H55A 109.5 . . ?
C56 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C56 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 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
C52 S2 C44 C70 -4.9(6) . . . . ?
C44 S2 C52 C52 -171.7(9) . . . 2_676 ?
C44 S2 C52 S1 10.0(4) . . . . ?
C70 S1 C52 C52 170.9(9) . . . 2_676 ?
C70 S1 C52 S2 -10.8(5) . . . . ?
S2 C44 C70 S1 -2.1(8) . . . . ?
C52 S1 C70 C44 7.9(7) . . . . ?
C22 O4 C15 C16 1.0(9) . . . . ?
C22 O4 C15 C14 -175.5(5) . . . . ?
C14 O10 C18 C17 171.0(5) . . . . ?
C18 O10 C14 C13 0.6(9) . . . . ?
C18 O10 C14 C15 -176.0(5) . . . . ?
O4 C15 C14 O10 -2.3(8) . . . . ?
C16 C15 C14 O10 -179.0(5) . . . . ?
O4 C15 C14 C13 -179.0(5) . . . . ?
C16 C15 C14 C13 4.2(9) . . . . ?
C15 O4 C22 C23 -176.6(5) . . . . ?
O10 C14 C13 C12 -179.4(6) . . . . ?
C15 C14 C13 C12 -3.1(9) . . . . ?
C12 C11 C9 C10 179.7(6) . . . . ?
C16 C11 C9 C10 -1.5(9) . . . . ?
C12 C11 C9 C29 -53.9(7) . . . . ?
C16 C11 C9 C29 124.8(6) . . . . ?
C12 C11 C9 C4 54.7(7) . . . . ?
C16 C11 C9 C4 -126.5(6) . . . . ?
C12 C11 C16 C15 -1.6(9) . . . . ?
C9 C11 C16 C15 179.7(5) . . . . ?
O4 C15 C16 C11 -178.3(6) . . . . ?
C14 C15 C16 C11 -1.9(9) . . . . ?
C10 C9 C4 C3 -1.2(8) . . . . ?
C29 C9 C4 C3 -126.6(6) . . . . ?
C11 C9 C4 C3 124.9(6) . . . . ?
C10 C9 C4 C5 178.9(5) . . . . ?
C29 C9 C4 C5 53.5(6) . . . . ?
C11 C9 C4 C5 -55.0(6) . . . . ?
C51 N2 C49 C48 -0.9(10) . . . . ?
C19 N2 C49 C48 -174.4(6) . . . . ?
C35 O1 C32 C31 -66.3(8) . . . . ?
C35 O1 C32 C33 123.7(6) . . . . ?
C31 C32 C33 C34 -1.9(9) . . . . ?
O1 C32 C33 C34 168.2(5) . . . . ?
C16 C11 C12 C13 2.8(9) . . . . ?
C9 C11 C12 C13 -178.4(5) . . . . ?
C16 C11 C12 C8 -178.7(5) . . . . ?
C9 C11 C12 C8 0.1(8) . . . . ?
C14 C13 C12 C11 -0.4(9) . . . . ?
C14 C13 C12 C8 -178.8(6) . . . . ?
C7 C8 C12 C11 179.3(6) . . . . ?
C34 C8 C12 C11 54.2(7) . . . . ?
C5 C8 C12 C11 -55.2(7) . . . . ?
C7 C8 C12 C13 -2.2(9) . . . . ?
C34 C8 C12 C13 -127.3(6) . . . . ?
C5 C8 C12 C13 123.3(6) . . . . ?
C31 C30 C29 C34 -5.6(9) . . . . ?
C31 C30 C29 C9 172.7(5) . . . . ?
C10 C9 C29 C30 0.8(9) . . . . ?
C11 C9 C29 C30 -126.6(6) . . . . ?
C4 C9 C29 C30 126.2(6) . . . . ?
C10 C9 C29 C34 179.2(5) . . . . ?
C11 C9 C29 C34 51.8(7) . . . . ?
C4 C9 C29 C34 -55.4(6) . . . . ?
C46 N1 C42 C43 0.4(10) . . . . ?
C41 N1 C42 C43 178.0(6) . . . . ?
C1 C43 C42 N1 -2.1(10) . . . . ?
C36 O2 C31 C32 166.0(5) . . . . ?
C36 O2 C31 C30 -15.8(9) . . . . ?
O1 C32 C31 O2 8.9(9) . . . . ?
C33 C32 C31 O2 178.5(5) . . . . ?
O1 C32 C31 C30 -169.3(5) . . . . ?
C33 C32 C31 C30 0.2(9) . . . . ?
C29 C30 C31 O2 -174.6(6) . . . . ?
C29 C30 C31 C32 3.5(9) . . . . ?
C42 C43 C1 C45 2.9(9) . . . . ?
C42 C43 C1 C47 -176.8(6) . . . . ?
C3 C4 C5 C6 0.0(9) . . . . ?
C9 C4 C5 C6 180.0(5) . . . . ?
C3 C4 C5 C8 -178.5(5) . . . . ?
C9 C4 C5 C8 1.5(7) . . . . ?
C7 C8 C5 C6 1.2(8) . . . . ?
C12 C8 C5 C6 -124.5(6) . . . . ?
C34 C8 C5 C6 126.8(6) . . . . ?
C7 C8 C5 C4 179.6(5) . . . . ?
C12 C8 C5 C4 53.9(6) . . . . ?
C34 C8 C5 C4 -54.8(6) . . . . ?
C32 C33 C34 C29 -0.2(9) . . . . ?
C32 C33 C34 C8 -176.5(6) . . . . ?
C30 C29 C34 C33 4.0(9) . . . . ?
C9 C29 C34 C33 -174.5(5) . . . . ?
C30 C29 C34 C8 -179.4(5) . . . . ?
C9 C29 C34 C8 2.1(8) . . . . ?
C7 C8 C34 C33 -4.5(9) . . . . ?
C12 C8 C34 C33 120.8(6) . . . . ?
C5 C8 C34 C33 -130.3(6) . . . . ?
C7 C8 C34 C29 178.9(5) . . . . ?
C12 C8 C34 C29 -55.7(7) . . . . ?
C5 C8 C34 C29 53.1(7) . . . . ?
C23 O5 C24 C25 -179.1(5) . . . . ?
C43 C1 C45 C46 -2.2(9) . . . . ?
C47 C1 C45 C46 177.6(6) . . . . ?
C25 O6 C26 C27 -165.8(6) . . . . ?
C4 C5 C6 C1A 0.8(9) . . . . ?
C8 C5 C6 C1A 179.1(5) . . . . ?
C32 O1 C35 C28 127.1(7) . . . 2_676 ?
C43 C1 C47 C48 166.5(6) . . . . ?
C45 C1 C47 C48 -13.2(10) . . . . ?
C43 C1 C47 C50 -10.6(10) . . . . ?
C45 C1 C47 C50 169.7(6) . . . . ?
C26 O6 C25 C24 -78.4(7) . . . . ?
O5 C24 C25 O6 -169.0(5) . . . . ?
C48 C47 C50 C51 0.6(10) . . . . ?
C1 C47 C50 C51 177.8(6) . . . . ?
N2 C49 C48 C47 -0.5(10) . . . . ?
C50 C47 C48 C49 0.7(10) . . . . ?
C1 C47 C48 C49 -176.6(6) . . . . ?
C46 N1 C41 C40 -81.5(8) . . . . ?
C42 N1 C41 C40 100.8(7) . . . . ?
C1B O9 C17 C18 175.8(5) . . . . ?
O10 C18 C17 O9 -66.0(6) . . . . ?
C24 O5 C23 C22 -106.1(6) . . . . ?
O4 C22 C23 O5 70.1(7) . . . . ?
C1A C2 C3 C4 -0.1(10) . . . . ?
C5 C4 C3 C2 -0.4(9) . . . . ?
C9 C4 C3 C2 179.7(6) . . . . ?
C20 O8 C21 C38 180.0(6) . . . 2_676 ?
C21 O8 C20 C1B 165.7(6) . . . . ?
C38 O3 C37 C36 170.5(5) . . . . ?
C42 N1 C46 C45 0.3(10) . . . . ?
C41 N1 C46 C45 -177.3(6) . . . . ?
C1 C45 C46 N1 0.6(10) . . . . ?
C31 O2 C36 C37 178.5(5) . . . . ?
O3 C37 C36 O2 -71.4(6) . . . . ?
C49 N2 C19 C53 84.6(8) . . . . ?
C51 N2 C19 C53 -89.0(8) . . . . ?
C3 C2 C1A C6 0.9(10) . . . . ?
C5 C6 C1A C2 -1.2(9) . . . . ?
C47 C50 C51 N2 -2.0(11) . . . . ?
C49 N2 C51 C50 2.1(10) . . . . ?
C19 N2 C51 C50 175.8(6) . . . . ?
C28 O7 C27 C26 172.3(6) . . . . ?
O6 C26 C27 O7 66.7(8) . . . . ?
C54 O12 C53 C19 -178.6(6) . . . . ?
N2 C19 C53 O12 -71.1(7) . . . . ?
C17 O9 C1B C20 74.8(7) . . . . ?
O8 C20 C1B O9 157.1(5) . . . . ?
C27 O7 C28 C35 -179.6(6) . . . 2_676 ?
C37 O3 C38 C21 -178.9(5) . . . 2_676 ?
C39 O11 C40 C41 177.1(7) . . . . ?
N1 C41 C40 O11 69.6(8) . . . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         0.842
_refine_diff_density_min         -0.584
_refine_diff_density_rms         0.108
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mx2094b
_database_code_depnum_ccdc_archive 'CCDC 1439515'
_audit_update_record             
;
2015-11-30 deposited with the CCDC.
2016-02-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C120 H146 F24 N6 O24 P4 S3'
_chemical_formula_weight         2732.49

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'
S S 0.1246 0.1234 '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                   15.109(3)
_cell_length_b                   15.144(3)
_cell_length_c                   16.813(3)
_cell_angle_alpha                79.04(3)
_cell_angle_beta                 69.65(3)
_cell_angle_gamma                60.46(3)
_cell_volume                     3137.2(11)
_cell_formula_units_Z            1
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    8987
_cell_measurement_theta_min      1.2921
_cell_measurement_theta_max      27.4826

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.446
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1424
_exptl_absorpt_coefficient_mu    0.218
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7775
_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            29143
_diffrn_reflns_av_R_equivalents  0.0436
_diffrn_reflns_av_sigmaI/netI    0.0646
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.55
_diffrn_reflns_theta_max         27.47
_reflns_number_total             14169
_reflns_number_gt                11306
_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         14169
_refine_ls_number_parameters     934
_refine_ls_number_restraints     424
_refine_ls_R_factor_all          0.1569
_refine_ls_R_factor_gt           0.1348
_refine_ls_wR_factor_ref         0.3623
_refine_ls_wR_factor_gt          0.3371
_refine_ls_goodness_of_fit_ref   2.130
_refine_ls_restrained_S_all      2.209
_refine_ls_shift/su_max          0.035
_refine_ls_shift/su_mean         0.004

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 0.46680(12) 0.34606(11) 0.65473(9) 0.0475(4) Uani 1 1 d . . .
F1 F 0.4909(3) 0.4396(3) 0.6161(3) 0.0759(11) Uani 1 1 d . . .
F2 F 0.5869(3) 0.2809(3) 0.6536(3) 0.0831(11) Uani 1 1 d . . .
F3 F 0.4999(4) 0.3126(3) 0.5597(2) 0.0888(13) Uani 1 1 d . . .
F4 F 0.3471(3) 0.4126(4) 0.6519(2) 0.0944(14) Uani 1 1 d . . .
F5 F 0.4436(4) 0.2530(3) 0.6928(3) 0.0961(14) Uani 1 1 d . . .
F6 F 0.4339(4) 0.3819(4) 0.7470(2) 0.0892(13) Uani 1 1 d . . .
P2 P 0.2206(5) 0.1076(5) 0.1234(4) 0.0477(8) Uani 0.696(5) 1 d PDU A 1
F7 F 0.3385(5) 0.0798(5) 0.1121(4) 0.0888(17) Uani 0.696(5) 1 d PDU A 1
F8 F 0.2313(6) 0.0211(5) 0.1942(4) 0.0683(16) Uani 0.696(5) 1 d PDU A 1
F9 F 0.1846(5) 0.1886(4) 0.1957(3) 0.0728(15) Uani 0.696(5) 1 d PDU A 1
F10 F 0.1004(5) 0.1361(6) 0.1416(4) 0.0864(16) Uani 0.696(5) 1 d PDU A 1
F11 F 0.2043(6) 0.2006(5) 0.0561(4) 0.0701(16) Uani 0.696(5) 1 d PDU A 1
F12 F 0.2517(6) 0.0338(5) 0.0554(4) 0.0851(16) Uani 0.696(5) 1 d PDU A 1
P2A P 0.2173(13) 0.1020(12) 0.1217(10) 0.062(2) Uani 0.304(5) 1 d PDU A 2
F7A F 0.3170(13) 0.0013(12) 0.0777(10) 0.102(3) Uani 0.304(5) 1 d PDU A 2
F8A F 0.1834(11) 0.0518(12) 0.2110(9) 0.057(3) Uani 0.304(5) 1 d PDU A 2
F9A F 0.2735(12) 0.1478(11) 0.1518(9) 0.073(2) Uani 0.304(5) 1 d PDU A 2
F10A F 0.1044(11) 0.2014(11) 0.1479(9) 0.091(3) Uani 0.304(5) 1 d PDU A 2
F11A F 0.2430(13) 0.1605(12) 0.0356(9) 0.071(3) Uani 0.304(5) 1 d PDU A 2
F12A F 0.1614(12) 0.0624(10) 0.0817(8) 0.069(2) Uani 0.304(5) 1 d PDU A 2
O1 O 0.3794(3) 0.1066(2) 0.50796(18) 0.0373(7) Uani 1 1 d . . .
O2 O 0.2377(3) 0.1701(3) 0.6693(3) 0.0795(15) Uani 1 1 d . . .
O3 O 0.3372(2) 0.0456(2) 0.40045(19) 0.0354(7) Uani 1 1 d . . .
O4 O 0.1482(3) 0.0192(3) 0.4422(3) 0.0552(10) Uani 1 1 d . . .
O5 O -0.0155(3) 0.1328(3) 0.6451(2) 0.0525(9) Uani 1 1 d . . .
O6 O -0.1954(4) 0.1835(3) 0.7871(3) 0.0778(14) Uani 1 1 d . . .
O7 O 0.3512(3) 0.6213(2) 0.1956(2) 0.0404(8) Uani 1 1 d . . .
O8 O 0.3266(3) 0.5589(2) 0.0654(2) 0.0403(8) Uani 1 1 d . . .
O9 O 0.1429(3) 0.6432(2) 0.0069(2) 0.0424(8) Uani 1 1 d . . .
O10 O -0.0455(3) 0.7766(3) 0.1307(3) 0.0674(12) Uani 1 1 d . . .
O11 O -0.0568(3) 0.5269(4) 0.1447(3) 0.0742(13) Uani 1 1 d . . .
C54 C 0.0330(6) 0.7975(6) 0.6615(4) 0.081(2) Uani 1 1 d . . .
H54C H 0.0514 0.8066 0.7087 0.121 Uiso 1 1 calc R . .
H54A H -0.0004 0.7527 0.6798 0.121 Uiso 1 1 calc R . .
H54B H -0.0168 0.8636 0.6435 0.121 Uiso 1 1 calc R . .
N1 N 0.1490(3) 0.4512(4) 0.1744(3) 0.0496(11) Uani 1 1 d . . .
N2 N 0.2761(3) 0.5958(3) 0.4757(2) 0.0409(9) Uani 1 1 d . . .
N3 N 0.6356(5) -0.3026(4) 0.0477(3) 0.0698(15) Uani 1 1 d . . .
C1 C 0.1651(7) 0.1532(7) 0.7379(5) 0.099(3) Uani 1 1 d . . .
H1B H 0.1931 0.0794 0.7509 0.119 Uiso 1 1 calc R . .
H1A H 0.0979 0.1777 0.7243 0.119 Uiso 1 1 calc R . .
C2 C 0.3493(4) 0.1043(4) 0.6542(3) 0.0479(12) Uani 1 1 d . . .
H2A H 0.3653 0.0328 0.6531 0.058 Uiso 1 1 calc R . .
H2B H 0.3735 0.1108 0.6995 0.058 Uiso 1 1 calc R . .
C3 C 0.4036(4) 0.1361(4) 0.5708(3) 0.0387(10) Uani 1 1 d . . .
H3A H 0.3772 0.2105 0.5682 0.046 Uiso 1 1 calc R . .
H3B H 0.4816 0.1021 0.5614 0.046 Uiso 1 1 calc R . .
C4 C 0.4170(3) 0.1322(3) 0.4245(3) 0.0324(9) Uani 1 1 d . . .
C5 C 0.4739(3) 0.1871(3) 0.3968(3) 0.0310(9) Uani 1 1 d . . .
H5 H 0.4885 0.2112 0.4366 0.037 Uiso 1 1 calc R . .
C6 C 0.5089(3) 0.2063(3) 0.3116(3) 0.0318(9) Uani 1 1 d . . .
C7 C 0.4886(3) 0.1710(3) 0.2519(2) 0.0286(8) Uani 1 1 d . . .
C8 C 0.4295(3) 0.1176(3) 0.2789(3) 0.0329(9) Uani 1 1 d . . .
H8 H 0.4147 0.0937 0.2392 0.039 Uiso 1 1 calc R . .
C9 C 0.3924(3) 0.1002(3) 0.3665(3) 0.0324(9) Uani 1 1 d . . .
C10 C 0.3156(4) 0.0031(4) 0.3441(3) 0.0393(10) Uani 1 1 d . . .
H10B H 0.3833 -0.0459 0.3062 0.047 Uiso 1 1 calc R . .
H10A H 0.2749 0.0575 0.3088 0.047 Uiso 1 1 calc R . .
C11 C 0.2526(4) -0.0492(4) 0.3972(3) 0.0437(12) Uani 1 1 d . . .
H11A H 0.2489 -0.0903 0.3603 0.052 Uiso 1 1 calc R . .
H11B H 0.2896 -0.0961 0.4381 0.052 Uiso 1 1 calc R . .
C12 C 0.1293(4) 0.0277(4) 0.5274(4) 0.0540(13) Uani 1 1 d . . .
H12B H 0.1766 0.0504 0.5356 0.065 Uiso 1 1 calc R . .
H12A H 0.1424 -0.0386 0.5572 0.065 Uiso 1 1 calc R . .
C13 C 0.0135(5) 0.1054(5) 0.5612(4) 0.0613(15) Uani 1 1 d . . .
H13B H -0.0003 0.1671 0.5243 0.074 Uiso 1 1 calc R . .
H13A H -0.0322 0.0776 0.5580 0.074 Uiso 1 1 calc R . .
C14 C -0.0352(4) 0.0609(4) 0.7048(3) 0.0504(13) Uani 1 1 d . . .
H14B H 0.0332 0.0014 0.7074 0.060 Uiso 1 1 calc R . .
H14A H -0.0764 0.0375 0.6875 0.060 Uiso 1 1 calc R . .
C15 C -0.0958(5) 0.1075(4) 0.7890(3) 0.0561(14) Uani 1 1 d . . .
H15A H -0.1029 0.0553 0.8324 0.067 Uiso 1 1 calc R . .
H15B H -0.0574 0.1360 0.8042 0.067 Uiso 1 1 calc R . .
C16 C -0.2582(5) 0.2220(5) 0.8713(4) 0.0735(19) Uani 1 1 d . . .
H16B H -0.2234 0.2498 0.8923 0.088 Uiso 1 1 calc R . .
H16A H -0.2659 0.1670 0.9109 0.088 Uiso 1 1 calc R . .
C17 C 0.5359(3) 0.1981(3) 0.1595(3) 0.0300(9) Uani 1 1 d . . .
C18 C 0.5163(4) 0.1564(3) 0.0935(3) 0.0367(10) Uani 1 1 d . . .
H18B H 0.5471 0.0823 0.0998 0.055 Uiso 1 1 calc R . .
H18C H 0.5499 0.1747 0.0362 0.055 Uiso 1 1 calc R . .
H18A H 0.4395 0.1857 0.1028 0.055 Uiso 1 1 calc R . .
C19 C 0.5731(3) 0.2654(3) 0.2721(3) 0.0324(9) Uani 1 1 d . . .
C20 C 0.5938(4) 0.3058(4) 0.3352(3) 0.0365(10) Uani 1 1 d . . .
H20A H 0.5257 0.3523 0.3732 0.055 Uiso 1 1 calc R . .
H20C H 0.6350 0.3421 0.3050 0.055 Uiso 1 1 calc R . .
H20B H 0.6340 0.2492 0.3686 0.055 Uiso 1 1 calc R . .
C21 C 0.6558(3) 0.1531(3) 0.1489(3) 0.0348(10) Uani 1 1 d . . .
C22 C 0.7396(4) 0.0845(3) 0.0892(3) 0.0393(10) Uani 1 1 d . . .
H22 H 0.7267 0.0590 0.0493 0.047 Uiso 1 1 calc R . .
C23 C 0.8430(4) 0.0534(4) 0.0883(3) 0.0485(13) Uani 1 1 d . . .
H23 H 0.9011 0.0068 0.0470 0.058 Uiso 1 1 calc R . .
C24 C 0.8627(4) 0.0890(4) 0.1468(4) 0.0509(13) Uani 1 1 d . . .
H24 H 0.9341 0.0654 0.1461 0.061 Uiso 1 1 calc R . .
C25 C 0.7794(4) 0.1590(4) 0.2065(3) 0.0413(11) Uani 1 1 d . . .
H25 H 0.7936 0.1851 0.2452 0.050 Uiso 1 1 calc R . .
C26 C 0.6742(3) 0.1908(3) 0.2091(3) 0.0332(9) Uani 1 1 d . . .
C27 C 0.5095(3) 0.3489(3) 0.2159(3) 0.0292(9) Uani 1 1 d . . .
C28 C 0.4677(3) 0.4521(3) 0.2242(3) 0.0290(9) Uani 1 1 d . . .
H28 H 0.4809 0.4765 0.2647 0.035 Uiso 1 1 calc R . .
C29 C 0.4065(3) 0.5202(3) 0.1733(3) 0.0323(9) Uani 1 1 d . . .
C30 C 0.3928(3) 0.4840(3) 0.1103(3) 0.0320(9) Uani 1 1 d . . .
C31 C 0.4362(3) 0.3806(3) 0.1002(3) 0.0322(9) Uani 1 1 d . . .
H31 H 0.4280 0.3561 0.0566 0.039 Uiso 1 1 calc R . .
C32 C 0.4921(3) 0.3129(3) 0.1552(2) 0.0294(9) Uani 1 1 d . . .
C33 C 0.3634(4) 0.6973(4) 0.1343(3) 0.0497(13) Uani 1 1 d . . .
H33A H 0.4079 0.6662 0.0782 0.060 Uiso 1 1 calc R . .
H33B H 0.3998 0.7269 0.1510 0.060 Uiso 1 1 calc R . .
C34 C 0.3270(4) 0.5320(4) -0.0112(3) 0.0384(10) Uani 1 1 d . . .
H34A H 0.3075 0.4763 -0.0004 0.046 Uiso 1 1 calc R . .
H34B H 0.3986 0.5091 -0.0531 0.046 Uiso 1 1 calc R . .
C35 C 0.2463(4) 0.6256(4) -0.0443(3) 0.0438(11) Uani 1 1 d . . .
H35B H 0.2567 0.6848 -0.0430 0.053 Uiso 1 1 calc R . .
H35A H 0.2554 0.6159 -0.1038 0.053 Uiso 1 1 calc R . .
C36 C 0.0628(4) 0.7398(4) -0.0086(3) 0.0500(13) Uani 1 1 d . . .
H36A H 0.0618 0.7444 -0.0679 0.060 Uiso 1 1 calc R . .
H36B H 0.0790 0.7931 -0.0013 0.060 Uiso 1 1 calc R . .
C37 C -0.0414(4) 0.7567(5) 0.0495(4) 0.0560(14) Uani 1 1 d . . .
H37B H -0.0986 0.8152 0.0294 0.067 Uiso 1 1 calc R . .
H37A H -0.0512 0.6959 0.0530 0.067 Uiso 1 1 calc R . .
C38 C -0.1449(8) 0.7964(7) 0.1913(5) 0.104(3) Uani 1 1 d . . .
H38B H -0.2020 0.8382 0.1641 0.125 Uiso 1 1 calc R . .
H38A H -0.1471 0.7313 0.2103 0.125 Uiso 1 1 calc R . .
C39 C -0.1592(5) 0.5369(6) 0.1620(5) 0.082(2) Uani 1 1 d . . .
H39A H -0.1656 0.5201 0.1115 0.123 Uiso 1 1 calc R . .
H39C H -0.2126 0.6070 0.1776 0.123 Uiso 1 1 calc R . .
H39B H -0.1709 0.4907 0.2090 0.123 Uiso 1 1 calc R . .
C40 C 0.0226(5) 0.4237(5) 0.1332(4) 0.0602(15) Uani 1 1 d . . .
H40A H 0.0165 0.3932 0.0896 0.072 Uiso 1 1 calc R . .
H40B H 0.0138 0.3844 0.1870 0.072 Uiso 1 1 calc R . .
C41 C 0.1292(5) 0.4218(5) 0.1056(3) 0.0566(15) Uani 1 1 d . . .
H41A H 0.1858 0.3526 0.0872 0.068 Uiso 1 1 calc R . .
H41B H 0.1329 0.4690 0.0564 0.068 Uiso 1 1 calc R . .
C42 C 0.2089(4) 0.3782(4) 0.2221(3) 0.0508(13) Uani 1 1 d . . .
H42 H 0.2357 0.3086 0.2120 0.061 Uiso 1 1 calc R . .
C43 C 0.2312(4) 0.4039(4) 0.2845(3) 0.0407(11) Uani 1 1 d . . .
H43 H 0.2719 0.3523 0.3178 0.049 Uiso 1 1 calc R . .
C44 C 0.1937(3) 0.5059(3) 0.2987(3) 0.0351(10) Uani 1 1 d . . .
C45 C 0.1310(4) 0.5766(4) 0.2496(3) 0.0443(11) Uani 1 1 d . . .
H45 H 0.1020 0.6467 0.2592 0.053 Uiso 1 1 calc R . .
C46 C 0.1096(5) 0.5499(4) 0.1889(3) 0.0500(13) Uani 1 1 d . . .
H46 H 0.0667 0.6007 0.1565 0.060 Uiso 1 1 calc R . .
C47 C 0.2980(4) 0.4997(4) 0.4752(3) 0.0455(12) Uani 1 1 d . . .
H47 H 0.3328 0.4522 0.5139 0.055 Uiso 1 1 calc R . .
C48 C 0.2712(4) 0.4662(4) 0.4189(3) 0.0445(11) Uani 1 1 d . . .
H48 H 0.2866 0.3972 0.4195 0.053 Uiso 1 1 calc R . .
C49 C 0.2212(3) 0.5368(4) 0.3620(3) 0.0365(10) Uani 1 1 d . . .
C50 C 0.2003(4) 0.6374(4) 0.3641(3) 0.0450(11) Uani 1 1 d . . .
H50 H 0.1668 0.6868 0.3257 0.054 Uiso 1 1 calc R . .
C51 C 0.2278(4) 0.6649(4) 0.4211(3) 0.0485(12) Uani 1 1 d . . .
H51 H 0.2127 0.7335 0.4223 0.058 Uiso 1 1 calc R . .
C52 C 0.2993(4) 0.6281(5) 0.5399(4) 0.0532(13) Uani 1 1 d . . .
H52B H 0.3180 0.6839 0.5162 0.064 Uiso 1 1 calc R . .
H52A H 0.3609 0.5707 0.5557 0.064 Uiso 1 1 calc R . .
C53 C 0.2040(4) 0.6637(5) 0.6171(3) 0.0533(13) Uani 1 1 d . . .
H53A H 0.1782 0.6122 0.6366 0.064 Uiso 1 1 calc R . .
H53B H 0.2224 0.6757 0.6637 0.064 Uiso 1 1 calc R . .
O12 O 0.1257(3) 0.7541(3) 0.5934(3) 0.0710(12) Uani 1 1 d . . .
C55 C 0.6048(5) -0.2327(4) 0.0780(3) 0.0493(13) Uani 1 1 d . . .
C56 C 0.5571(7) -0.1362(5) 0.1179(5) 0.098(3) Uani 1 1 d . . .
H56A H 0.4853 -0.0938 0.1122 0.146 Uiso 1 1 calc R . .
H56C H 0.6009 -0.1018 0.0903 0.146 Uiso 1 1 calc R . .
H56B H 0.5529 -0.1480 0.1782 0.146 Uiso 1 1 calc R . .
S1 S -0.1234(3) 0.6589(3) 0.4383(3) 0.0802(12) Uani 0.50 1 d PDU . .
C57 C -0.1318(11) 0.7312(10) 0.5117(10) 0.073(4) Uani 0.50 1 d PDU . .
H57 H -0.1632 0.7922 0.4833 0.088 Uiso 0.50 1 d PR . .
C58 C -0.0570(9) 0.6666(9) 0.5485(7) 0.041(2) Uani 0.50 1 d PDU . .
H58 H -0.0282 0.6903 0.5774 0.049 Uiso 0.50 1 d PR . .
C59 C -0.0315(13) 0.5767(9) 0.5464(10) 0.092(4) Uani 0.50 1 d PDU . .
C60 C -0.0384(12) 0.5474(11) 0.4811(10) 0.077(4) Uani 0.50 1 d PDU . .
S2 S 0.0179(4) 0.3755(5) 0.4123(4) 0.1075(16) Uani 0.50 1 d PDU . .
C61 C 0.1131(12) 0.2680(12) 0.4401(10) 0.086(3) Uani 0.50 1 d PDU . .
H61 H 0.1401 0.2211 0.3985 0.103 Uiso 0.50 1 d PR . .
C62 C 0.1221(10) 0.3165(11) 0.5047(9) 0.063(3) Uani 0.50 1 d PDU . .
H62 H 0.1779 0.2713 0.5296 0.076 Uiso 0.50 1 d PR . .
C63 C 0.0693(13) 0.4080(12) 0.5322(10) 0.082(4) Uani 0.50 1 d PDU . .
C64 C 0.0080(12) 0.4556(10) 0.4790(9) 0.081(4) Uani 0.50 1 d PDU . .
S3 S 0.0601(4) 0.4955(6) 0.6006(3) 0.131(2) Uani 0.50 1 d PDU . .


_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(4) . ?
P1 F2 1.577(4) . ?
P1 F5 1.583(4) . ?
P1 F4 1.592(4) . ?
P1 F1 1.599(4) . ?
P1 F3 1.600(4) . ?
P2 F12 1.540(7) . ?
P2 F7 1.562(8) . ?
P2 F10 1.572(8) . ?
P2 F8 1.577(8) . ?
P2 F11 1.604(7) . ?
P2 F9 1.651(7) . ?
P2A F9A 1.573(15) . ?
P2A F11A 1.579(16) . ?
P2A F8A 1.584(16) . ?
P2A F7A 1.591(16) . ?
P2A F10A 1.603(16) . ?
P2A F12A 1.604(15) . ?
O1 C4 1.377(5) . ?
O1 C3 1.434(5) . ?
O2 C1 1.372(7) . ?
O2 C2 1.430(7) . ?
O3 C9 1.369(5) . ?
O3 C10 1.439(5) . ?
O4 C12 1.378(7) . ?
O4 C11 1.411(6) . ?
O5 C13 1.401(7) . ?
O5 C14 1.407(6) . ?
O6 C15 1.379(7) . ?
O6 C16 1.442(7) . ?
O7 C29 1.387(5) . ?
O7 C33 1.431(6) . ?
O8 C30 1.392(5) . ?
O8 C34 1.420(5) . ?
O9 C35 1.412(6) . ?
O9 C36 1.415(6) . ?
O10 C38 1.412(8) . ?
O10 C37 1.428(6) . ?
O11 C39 1.405(7) . ?
O11 C40 1.423(7) . ?
C54 O12 1.403(7) . ?
C54 H54C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
N1 C46 1.344(7) . ?
N1 C42 1.366(7) . ?
N1 C41 1.480(6) . ?
N2 C47 1.325(6) . ?
N2 C51 1.348(7) . ?
N2 C52 1.471(6) . ?
N3 C55 1.073(6) . ?
C1 C38 1.398(9) 2_566 ?
C1 H1B 0.9900 . ?
C1 H1A 0.9900 . ?
C2 C3 1.485(6) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.388(6) . ?
C4 C9 1.391(6) . ?
C5 C6 1.372(6) . ?
C5 H5 0.9500 . ?
C6 C7 1.404(6) . ?
C6 C19 1.538(5) . ?
C7 C8 1.395(6) . ?
C7 C17 1.539(5) . ?
C8 C9 1.406(6) . ?
C8 H8 0.9500 . ?
C10 C11 1.488(6) . ?
C10 H10B 0.9900 . ?
C10 H10A 0.9900 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.517(8) . ?
C12 H12B 0.9900 . ?
C12 H12A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 H13A 0.9900 . ?
C14 C15 1.477(7) . ?
C14 H14B 0.9900 . ?
C14 H14A 0.9900 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C33 1.475(8) 2_566 ?
C16 H16B 0.9900 . ?
C16 H16A 0.9900 . ?
C17 C32 1.522(6) . ?
C17 C21 1.543(6) . ?
C17 C18 1.548(6) . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C18 H18A 0.9800 . ?
C19 C20 1.504(6) . ?
C19 C26 1.537(6) . ?
C19 C27 1.547(6) . ?
C20 H20A 0.9800 . ?
C20 H20C 0.9800 . ?
C20 H20B 0.9800 . ?
C21 C22 1.380(6) . ?
C21 C26 1.413(6) . ?
C22 C23 1.386(7) . ?
C22 H22 0.9500 . ?
C23 C24 1.382(7) . ?
C23 H23 0.9500 . ?
C24 C25 1.387(7) . ?
C24 H24 0.9500 . ?
C25 C26 1.403(6) . ?
C25 H25 0.9500 . ?
C27 C28 1.382(6) . ?
C27 C32 1.395(5) . ?
C28 C29 1.387(6) . ?
C28 H28 0.9500 . ?
C29 C30 1.396(6) . ?
C30 C31 1.387(6) . ?
C31 C32 1.396(6) . ?
C31 H31 0.9500 . ?
C33 C16 1.475(8) 2_566 ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.508(7) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 H35B 0.9900 . ?
C35 H35A 0.9900 . ?
C36 C37 1.459(8) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 H37B 0.9900 . ?
C37 H37A 0.9900 . ?
C38 C1 1.398(9) 2_566 ?
C38 H38B 0.9900 . ?
C38 H38A 0.9900 . ?
C39 H39A 0.9800 . ?
C39 H39C 0.9800 . ?
C39 H39B 0.9800 . ?
C40 C41 1.500(7) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C43 1.377(7) . ?
C42 H42 0.9500 . ?
C43 C44 1.395(6) . ?
C43 H43 0.9500 . ?
C44 C45 1.390(7) . ?
C44 C49 1.488(6) . ?
C45 C46 1.352(7) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C47 C48 1.403(7) . ?
C47 H47 0.9500 . ?
C48 C49 1.395(7) . ?
C48 H48 0.9500 . ?
C49 C50 1.400(6) . ?
C50 C51 1.365(7) . ?
C50 H50 0.9500 . ?
C51 H51 0.9500 . ?
C52 C53 1.500(7) . ?
C52 H52B 0.9900 . ?
C52 H52A 0.9900 . ?
C53 O12 1.398(7) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C55 C56 1.449(8) . ?
C56 H56A 0.9800 . ?
C56 H56C 0.9800 . ?
C56 H56B 0.9800 . ?
S1 C63 1.101(17) 2_566 ?
S1 C62 1.102(13) 2_566 ?
S1 C57 1.733(13) . ?
S1 C60 1.749(13) . ?
S1 S3 2.179(8) 2_566 ?
C57 C62 0.749(14) 2_566 ?
C57 C61 0.950(17) 2_566 ?
C57 C58 1.336(14) . ?
C57 C63 2.006(19) 2_566 ?
C57 S2 2.282(15) 2_566 ?
C57 H57 0.9300 . ?
C58 C61 0.931(17) 2_566 ?
C58 S2 0.963(10) 2_566 ?
C58 C59 1.223(13) . ?
C58 C62 1.453(15) 2_566 ?
C58 C64 1.709(18) 2_566 ?
C58 C63 2.030(17) 2_566 ?
C58 H58 0.9601 . ?
C59 C64 0.59(2) 2_566 ?
C59 S2 1.218(16) 2_566 ?
C59 C60 1.312(16) . ?
C59 C63 1.55(2) 2_566 ?
C59 C60 1.70(2) 2_566 ?
C59 S3 1.741(14) . ?
C59 C62 1.83(2) 2_566 ?
C60 C63 0.655(19) 2_566 ?
C60 C64 0.919(19) 2_566 ?
C60 C64 1.211(14) . ?
C60 C60 1.53(3) 2_566 ?
C60 C59 1.70(2) 2_566 ?
C60 S3 1.812(18) 2_566 ?
C60 C62 1.82(2) 2_566 ?
S2 C58 0.963(10) 2_566 ?
S2 C59 1.218(16) 2_566 ?
S2 C61 1.675(15) . ?
S2 C64 1.723(13) . ?
S2 S3 1.732(9) 2_566 ?
S2 C57 2.282(15) 2_566 ?
C61 C58 0.931(17) 2_566 ?
C61 C57 0.950(17) 2_566 ?
C61 C62 1.496(15) . ?
C61 H61 0.9301 . ?
C62 C57 0.749(14) 2_566 ?
C62 S1 1.102(13) 2_566 ?
C62 C63 1.292(15) . ?
C62 C58 1.453(15) 2_566 ?
C62 C60 1.82(2) 2_566 ?
C62 C59 1.83(2) 2_566 ?
C62 H62 0.9600 . ?
C63 C60 0.655(19) 2_566 ?
C63 S1 1.101(16) 2_566 ?
C63 C64 1.361(16) . ?
C63 C59 1.55(2) 2_566 ?
C63 C64 1.81(2) 2_566 ?
C63 S3 1.839(14) . ?
C63 C57 2.006(19) 2_566 ?
C63 C58 2.030(17) 2_566 ?
C64 C59 0.59(2) 2_566 ?
C64 C60 0.919(19) 2_566 ?
C64 C64 1.51(3) 2_566 ?
C64 C58 1.709(18) 2_566 ?
C64 S3 1.797(16) 2_566 ?
C64 C63 1.81(2) 2_566 ?
S3 S2 1.732(9) 2_566 ?
S3 C64 1.797(16) 2_566 ?
S3 C60 1.812(18) 2_566 ?
S3 S1 2.179(8) 2_566 ?

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 F2 91.2(2) . . ?
F6 P1 F5 89.9(2) . . ?
F2 P1 F5 91.3(2) . . ?
F6 P1 F4 90.7(3) . . ?
F2 P1 F4 177.7(2) . . ?
F5 P1 F4 89.9(3) . . ?
F6 P1 F1 90.2(2) . . ?
F2 P1 F1 88.4(2) . . ?
F5 P1 F1 179.7(3) . . ?
F4 P1 F1 90.4(2) . . ?
F6 P1 F3 178.4(2) . . ?
F2 P1 F3 89.3(2) . . ?
F5 P1 F3 91.6(2) . . ?
F4 P1 F3 88.8(2) . . ?
F1 P1 F3 88.3(2) . . ?
F12 P2 F7 93.9(5) . . ?
F12 P2 F10 89.3(5) . . ?
F7 P2 F10 176.1(6) . . ?
F12 P2 F8 91.2(5) . . ?
F7 P2 F8 87.6(5) . . ?
F10 P2 F8 90.0(5) . . ?
F12 P2 F11 91.9(4) . . ?
F7 P2 F11 94.0(5) . . ?
F10 P2 F11 88.3(5) . . ?
F8 P2 F11 176.4(5) . . ?
F12 P2 F9 178.5(6) . . ?
F7 P2 F9 87.4(4) . . ?
F10 P2 F9 89.5(5) . . ?
F8 P2 F9 89.7(4) . . ?
F11 P2 F9 87.2(4) . . ?
F9A P2A F11A 84.2(11) . . ?
F9A P2A F8A 95.0(11) . . ?
F11A P2A F8A 175.3(15) . . ?
F9A P2A F7A 100.9(13) . . ?
F11A P2A F7A 87.6(12) . . ?
F8A P2A F7A 97.2(12) . . ?
F9A P2A F10A 92.3(12) . . ?
F11A P2A F10A 86.5(11) . . ?
F8A P2A F10A 88.9(11) . . ?
F7A P2A F10A 164.9(15) . . ?
F9A P2A F12A 173.7(14) . . ?
F11A P2A F12A 89.6(11) . . ?
F8A P2A F12A 91.2(11) . . ?
F7A P2A F12A 79.3(11) . . ?
F10A P2A F12A 86.8(11) . . ?
C4 O1 C3 117.7(3) . . ?
C1 O2 C2 120.5(6) . . ?
C9 O3 C10 118.9(3) . . ?
C12 O4 C11 116.3(4) . . ?
C13 O5 C14 112.5(4) . . ?
C15 O6 C16 109.3(5) . . ?
C29 O7 C33 120.1(3) . . ?
C30 O8 C34 118.3(3) . . ?
C35 O9 C36 112.8(4) . . ?
C38 O10 C37 111.6(5) . . ?
C39 O11 C40 111.6(5) . . ?
O12 C54 H54C 109.5 . . ?
O12 C54 H54A 109.5 . . ?
H54C C54 H54A 109.5 . . ?
O12 C54 H54B 109.5 . . ?
H54C C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C46 N1 C42 120.0(5) . . ?
C46 N1 C41 119.9(5) . . ?
C42 N1 C41 120.1(5) . . ?
C47 N2 C51 120.8(4) . . ?
C47 N2 C52 119.3(5) . . ?
C51 N2 C52 119.8(4) . . ?
O2 C1 C38 110.5(6) . 2_566 ?
O2 C1 H1B 109.6 . . ?
C38 C1 H1B 109.6 2_566 . ?
O2 C1 H1A 109.6 . . ?
C38 C1 H1A 109.6 2_566 . ?
H1B C1 H1A 108.1 . . ?
O2 C2 C3 106.6(4) . . ?
O2 C2 H2A 110.4 . . ?
C3 C2 H2A 110.4 . . ?
O2 C2 H2B 110.4 . . ?
C3 C2 H2B 110.4 . . ?
H2A C2 H2B 108.6 . . ?
O1 C3 C2 106.3(4) . . ?
O1 C3 H3A 110.5 . . ?
C2 C3 H3A 110.5 . . ?
O1 C3 H3B 110.5 . . ?
C2 C3 H3B 110.5 . . ?
H3A C3 H3B 108.7 . . ?
O1 C4 C5 124.9(4) . . ?
O1 C4 C9 115.0(4) . . ?
C5 C4 C9 120.1(4) . . ?
C6 C5 C4 119.5(4) . . ?
C6 C5 H5 120.2 . . ?
C4 C5 H5 120.2 . . ?
C5 C6 C7 121.1(4) . . ?
C5 C6 C19 125.0(4) . . ?
C7 C6 C19 113.8(4) . . ?
C8 C7 C6 120.0(4) . . ?
C8 C7 C17 126.4(4) . . ?
C6 C7 C17 113.7(3) . . ?
C7 C8 C9 118.3(4) . . ?
C7 C8 H8 120.9 . . ?
C9 C8 H8 120.9 . . ?
O3 C9 C4 115.4(4) . . ?
O3 C9 C8 123.6(4) . . ?
C4 C9 C8 120.9(4) . . ?
O3 C10 C11 107.7(4) . . ?
O3 C10 H10B 110.2 . . ?
C11 C10 H10B 110.2 . . ?
O3 C10 H10A 110.2 . . ?
C11 C10 H10A 110.2 . . ?
H10B C10 H10A 108.5 . . ?
O4 C11 C10 112.6(4) . . ?
O4 C11 H11A 109.1 . . ?
C10 C11 H11A 109.1 . . ?
O4 C11 H11B 109.1 . . ?
C10 C11 H11B 109.1 . . ?
H11A C11 H11B 107.8 . . ?
O4 C12 C13 106.6(5) . . ?
O4 C12 H12B 110.4 . . ?
C13 C12 H12B 110.4 . . ?
O4 C12 H12A 110.4 . . ?
C13 C12 H12A 110.4 . . ?
H12B C12 H12A 108.6 . . ?
O5 C13 C12 113.9(5) . . ?
O5 C13 H13B 108.8 . . ?
C12 C13 H13B 108.8 . . ?
O5 C13 H13A 108.8 . . ?
C12 C13 H13A 108.8 . . ?
H13B C13 H13A 107.7 . . ?
O5 C14 C15 109.4(4) . . ?
O5 C14 H14B 109.8 . . ?
C15 C14 H14B 109.8 . . ?
O5 C14 H14A 109.8 . . ?
C15 C14 H14A 109.8 . . ?
H14B C14 H14A 108.2 . . ?
O6 C15 C14 109.4(5) . . ?
O6 C15 H15A 109.8 . . ?
C14 C15 H15A 109.8 . . ?
O6 C15 H15B 109.8 . . ?
C14 C15 H15B 109.8 . . ?
H15A C15 H15B 108.2 . . ?
O6 C16 C33 107.0(5) . 2_566 ?
O6 C16 H16B 110.3 . . ?
C33 C16 H16B 110.3 2_566 . ?
O6 C16 H16A 110.3 . . ?
C33 C16 H16A 110.3 2_566 . ?
H16B C16 H16A 108.6 . . ?
C32 C17 C7 106.1(3) . . ?
C32 C17 C21 106.0(3) . . ?
C7 C17 C21 104.2(3) . . ?
C32 C17 C18 114.2(4) . . ?
C7 C17 C18 113.6(3) . . ?
C21 C17 C18 111.9(3) . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C18 H18A 109.5 . . ?
H18B C18 H18A 109.5 . . ?
H18C C18 H18A 109.5 . . ?
C20 C19 C26 114.4(4) . . ?
C20 C19 C6 114.7(4) . . ?
C26 C19 C6 103.7(3) . . ?
C20 C19 C27 113.7(4) . . ?
C26 C19 C27 104.8(3) . . ?
C6 C19 C27 104.4(3) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20C C20 H20B 109.5 . . ?
C22 C21 C26 120.8(4) . . ?
C22 C21 C17 127.0(4) . . ?
C26 C21 C17 112.1(4) . . ?
C21 C22 C23 119.1(4) . . ?
C21 C22 H22 120.4 . . ?
C23 C22 H22 120.4 . . ?
C24 C23 C22 120.9(5) . . ?
C24 C23 H23 119.5 . . ?
C22 C23 H23 119.5 . . ?
C23 C24 C25 120.7(5) . . ?
C23 C24 H24 119.6 . . ?
C25 C24 H24 119.6 . . ?
C24 C25 C26 119.3(5) . . ?
C24 C25 H25 120.4 . . ?
C26 C25 H25 120.4 . . ?
C25 C26 C21 119.1(4) . . ?
C25 C26 C19 126.0(4) . . ?
C21 C26 C19 114.9(4) . . ?
C28 C27 C32 120.1(4) . . ?
C28 C27 C19 125.2(4) . . ?
C32 C27 C19 114.7(3) . . ?
C27 C28 C29 120.0(4) . . ?
C27 C28 H28 120.0 . . ?
C29 C28 H28 120.0 . . ?
C28 C29 O7 116.5(4) . . ?
C28 C29 C30 119.8(4) . . ?
O7 C29 C30 123.2(4) . . ?
C31 C30 O8 124.4(4) . . ?
C31 C30 C29 120.6(4) . . ?
O8 C30 C29 114.7(4) . . ?
C30 C31 C32 119.0(4) . . ?
C30 C31 H31 120.5 . . ?
C32 C31 H31 120.5 . . ?
C27 C32 C31 120.3(4) . . ?
C27 C32 C17 113.2(4) . . ?
C31 C32 C17 126.4(4) . . ?
O7 C33 C16 110.1(4) . 2_566 ?
O7 C33 H33A 109.6 . . ?
C16 C33 H33A 109.6 2_566 . ?
O7 C33 H33B 109.7 . . ?
C16 C33 H33B 109.7 2_566 . ?
H33A C33 H33B 108.2 . . ?
O8 C34 C35 106.9(4) . . ?
O8 C34 H34A 110.3 . . ?
C35 C34 H34A 110.3 . . ?
O8 C34 H34B 110.3 . . ?
C35 C34 H34B 110.3 . . ?
H34A C34 H34B 108.6 . . ?
O9 C35 C34 108.9(4) . . ?
O9 C35 H35B 109.9 . . ?
C34 C35 H35B 109.9 . . ?
O9 C35 H35A 109.9 . . ?
C34 C35 H35A 109.9 . . ?
H35B C35 H35A 108.3 . . ?
O9 C36 C37 110.6(4) . . ?
O9 C36 H36A 109.5 . . ?
C37 C36 H36A 109.5 . . ?
O9 C36 H36B 109.5 . . ?
C37 C36 H36B 109.5 . . ?
H36A C36 H36B 108.1 . . ?
O10 C37 C36 107.3(4) . . ?
O10 C37 H37B 110.2 . . ?
C36 C37 H37B 110.3 . . ?
O10 C37 H37A 110.3 . . ?
C36 C37 H37A 110.3 . . ?
H37B C37 H37A 108.5 . . ?
C1 C38 O10 113.1(6) 2_566 . ?
C1 C38 H38B 109.0 2_566 . ?
O10 C38 H38B 109.0 . . ?
C1 C38 H38A 108.9 2_566 . ?
O10 C38 H38A 108.9 . . ?
H38B C38 H38A 107.8 . . ?
O11 C39 H39A 109.5 . . ?
O11 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
O11 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39C C39 H39B 109.5 . . ?
O11 C40 C41 107.6(4) . . ?
O11 C40 H40A 110.2 . . ?
C41 C40 H40A 110.2 . . ?
O11 C40 H40B 110.2 . . ?
C41 C40 H40B 110.2 . . ?
H40A C40 H40B 108.5 . . ?
N1 C41 C40 112.1(4) . . ?
N1 C41 H41A 109.2 . . ?
C40 C41 H41A 109.2 . . ?
N1 C41 H41B 109.2 . . ?
C40 C41 H41B 109.2 . . ?
H41A C41 H41B 107.9 . . ?
N1 C42 C43 121.0(5) . . ?
N1 C42 H42 119.5 . . ?
C43 C42 H42 119.5 . . ?
C42 C43 C44 119.8(5) . . ?
C42 C43 H43 120.1 . . ?
C44 C43 H43 120.1 . . ?
C45 C44 C43 116.4(4) . . ?
C45 C44 C49 122.0(4) . . ?
C43 C44 C49 121.5(4) . . ?
C46 C45 C44 122.9(5) . . ?
C46 C45 H45 118.6 . . ?
C44 C45 H45 118.6 . . ?
N1 C46 C45 119.8(5) . . ?
N1 C46 H46 120.1 . . ?
C45 C46 H46 120.1 . . ?
N2 C47 C48 121.6(5) . . ?
N2 C47 H47 119.2 . . ?
C48 C47 H47 119.2 . . ?
C49 C48 C47 118.3(5) . . ?
C49 C48 H48 120.8 . . ?
C47 C48 H48 120.9 . . ?
C48 C49 C50 118.3(4) . . ?
C48 C49 C44 121.1(4) . . ?
C50 C49 C44 120.5(4) . . ?
C51 C50 C49 120.2(5) . . ?
C51 C50 H50 119.9 . . ?
C49 C50 H50 119.9 . . ?
N2 C51 C50 120.7(5) . . ?
N2 C51 H51 119.6 . . ?
C50 C51 H51 119.6 . . ?
N2 C52 C53 110.0(4) . . ?
N2 C52 H52B 109.7 . . ?
C53 C52 H52B 109.7 . . ?
N2 C52 H52A 109.7 . . ?
C53 C52 H52A 109.7 . . ?
H52B C52 H52A 108.2 . . ?
O12 C53 C52 106.6(5) . . ?
O12 C53 H53A 110.4 . . ?
C52 C53 H53A 110.4 . . ?
O12 C53 H53B 110.4 . . ?
C52 C53 H53B 110.4 . . ?
H53A C53 H53B 108.6 . . ?
C53 O12 C54 112.2(5) . . ?
N3 C55 C56 176.5(7) . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56C C56 H56B 109.5 . . ?
C63 S1 C62 71.8(9) 2_566 2_566 ?
C63 S1 C57 87.1(9) 2_566 . ?
C62 S1 C57 16.8(9) 2_566 . ?
C63 S1 C60 4.0(10) 2_566 . ?
C62 S1 C60 75.5(10) 2_566 . ?
C57 S1 C60 90.9(7) . . ?
C63 S1 S3 57.5(7) 2_566 2_566 ?
C62 S1 S3 128.2(8) 2_566 2_566 ?
C57 S1 S3 144.4(5) . 2_566 ?
C60 S1 S3 53.6(6) . 2_566 ?
C62 C57 C61 123(2) 2_566 2_566 ?
C62 C57 C58 83.2(15) 2_566 . ?
C61 C57 C58 44.2(12) 2_566 . ?
C62 C57 S1 25.1(14) 2_566 . ?
C61 C57 S1 147.3(16) 2_566 . ?
C58 C57 S1 104.5(9) . . ?
C62 C57 C63 14.0(13) 2_566 2_566 ?
C61 C57 C63 114.1(15) 2_566 2_566 ?
C58 C57 C63 71.6(9) . 2_566 ?
S1 C57 C63 33.3(5) . 2_566 ?
C62 C57 S2 85.1(15) 2_566 2_566 ?
C61 C57 S2 40.4(11) 2_566 2_566 ?
C58 C57 S2 6.0(6) . 2_566 ?
S1 C57 S2 107.5(7) . 2_566 ?
C63 C57 S2 74.3(7) 2_566 2_566 ?
C62 C57 H57 118.4 2_566 . ?
C61 C57 H57 118.6 2_566 . ?
C58 C57 H57 150.8 . . ?
S1 C57 H57 93.8 . . ?
C63 C57 H57 125.9 2_566 . ?
S2 C57 H57 152.5 2_566 . ?
C61 C58 S2 124.3(17) 2_566 2_566 ?
C61 C58 C59 146.1(16) 2_566 . ?
S2 C58 C59 66.5(10) 2_566 . ?
C61 C58 C57 45.3(11) 2_566 . ?
S2 C58 C57 165.8(14) 2_566 . ?
C59 C58 C57 116.0(11) . . ?
C61 C58 C62 74.1(11) 2_566 2_566 ?
S2 C58 C62 150.5(12) 2_566 2_566 ?
C59 C58 C62 85.7(11) . 2_566 ?
C57 C58 C62 30.8(6) . 2_566 ?
C61 C58 C64 150.2(13) 2_566 2_566 ?
S2 C58 C64 74.5(10) 2_566 2_566 ?
C59 C58 C64 13.4(11) . 2_566 ?
C57 C58 C64 111.0(10) . 2_566 ?
C62 C58 C64 80.2(9) 2_566 2_566 ?
C61 C58 C63 113.3(12) 2_566 2_566 ?
S2 C58 C63 115.9(11) 2_566 2_566 ?
C59 C58 C63 49.7(9) . 2_566 ?
C57 C58 C63 69.7(8) . 2_566 ?
C62 C58 C63 39.3(6) 2_566 2_566 ?
C64 C58 C63 41.6(6) 2_566 2_566 ?
C61 C58 H58 81.5 2_566 . ?
S2 C58 H58 57.2 2_566 . ?
C59 C58 H58 122.5 . . ?
C57 C58 H58 121.4 . . ?
C62 C58 H58 151.8 2_566 . ?
C64 C58 H58 126.7 2_566 . ?
C63 C58 H58 162.2 2_566 . ?
C64 C59 S2 142(3) 2_566 2_566 ?
C64 C59 C58 138(3) 2_566 . ?
S2 C59 C58 46.5(7) 2_566 . ?
C64 C59 C60 37.8(19) 2_566 . ?
S2 C59 C60 159.6(16) 2_566 . ?
C58 C59 C60 117.0(13) . . ?
C64 C59 C63 60.5(19) 2_566 2_566 ?
S2 C59 C63 139.2(12) 2_566 2_566 ?
C58 C59 C63 93.3(11) . 2_566 ?
C60 C59 C63 24.7(9) . 2_566 ?
C64 C59 C60 28(2) 2_566 2_566 ?
S2 C59 C60 131.3(13) 2_566 2_566 ?
C58 C59 C60 161.5(16) . 2_566 ?
C60 C59 C60 59.3(11) . 2_566 ?
C63 C59 C60 83.9(13) 2_566 2_566 ?
C64 C59 S3 86(2) 2_566 . ?
S2 C59 S3 69.1(8) 2_566 . ?
C58 C59 S3 114.7(12) . . ?
C60 C59 S3 122.3(10) . . ?
C63 C59 S3 146.2(11) 2_566 . ?
C60 C59 S3 63.5(7) 2_566 . ?
C64 C59 C62 103(2) 2_566 2_566 ?
S2 C59 C62 98.4(9) 2_566 2_566 ?
C58 C59 C62 52.5(7) . 2_566 ?
C60 C59 C62 68.6(10) . 2_566 ?
C63 C59 C62 44.0(7) 2_566 2_566 ?
C60 C59 C62 127.9(13) 2_566 2_566 ?
S3 C59 C62 167.1(11) . 2_566 ?
C63 C60 C64 119(3) 2_566 2_566 ?
C63 C60 C64 152(3) 2_566 . ?
C64 C60 C64 89.4(16) 2_566 . ?
C63 C60 C59 99(2) 2_566 . ?
C64 C60 C59 23.2(12) 2_566 . ?
C64 C60 C59 109.4(14) . . ?
C63 C60 C60 171(3) 2_566 2_566 ?
C64 C60 C60 52.4(11) 2_566 2_566 ?
C64 C60 C60 37.0(10) . 2_566 ?
C59 C60 C60 73.2(13) . 2_566 ?
C63 C60 C59 140(3) 2_566 2_566 ?
C64 C60 C59 99.3(14) 2_566 2_566 ?
C64 C60 C59 13.2(9) . 2_566 ?
C59 C60 C59 120.7(11) . 2_566 ?
C60 C60 C59 47.6(9) 2_566 2_566 ?
C63 C60 S1 6.7(17) 2_566 . ?
C64 C60 S1 125.5(19) 2_566 . ?
C64 C60 S1 145.1(16) . . ?
C59 C60 S1 105.0(11) . . ?
C60 C60 S1 177.5(18) 2_566 . ?
C59 C60 S1 134.2(14) 2_566 . ?
C63 C60 S3 82(2) 2_566 2_566 ?
C64 C60 S3 158.5(18) 2_566 2_566 ?
C64 C60 S3 69.7(12) . 2_566 ?
C59 C60 S3 173.5(14) . 2_566 ?
C60 C60 S3 106.5(15) 2_566 2_566 ?
C59 C60 S3 59.3(9) 2_566 2_566 ?
S1 C60 S3 75.4(7) . 2_566 ?
C63 C60 C62 29.7(18) 2_566 2_566 ?
C64 C60 C62 90.6(16) 2_566 2_566 ?
C64 C60 C62 172.5(15) . 2_566 ?
C59 C60 C62 69.2(10) . 2_566 ?
C60 C60 C62 142.4(18) 2_566 2_566 ?
C59 C60 C62 170.0(14) 2_566 2_566 ?
S1 C60 C62 35.9(5) . 2_566 ?
S3 C60 C62 110.8(9) 2_566 2_566 ?
C58 S2 C59 67.0(9) 2_566 2_566 ?
C58 S2 C61 27.3(10) 2_566 . ?
C59 S2 C61 89.5(9) 2_566 . ?
C58 S2 C64 72.9(10) 2_566 . ?
C59 S2 C64 12.2(11) 2_566 . ?
C61 S2 C64 97.7(8) . . ?
C58 S2 S3 135.5(9) 2_566 2_566 ?
C59 S2 S3 69.9(6) 2_566 2_566 ?
C61 S2 S3 158.8(6) . 2_566 ?
C64 S2 S3 62.7(6) . 2_566 ?
C58 S2 C57 8.3(8) 2_566 2_566 ?
C59 S2 C57 69.2(7) 2_566 2_566 ?
C61 S2 C57 21.6(6) . 2_566 ?
C64 S2 C57 76.5(6) . 2_566 ?
S3 S2 C57 138.9(5) 2_566 2_566 ?
C58 C61 C57 90.5(17) 2_566 2_566 ?
C58 C61 C62 69.1(12) 2_566 . ?
C57 C61 C62 24.8(10) 2_566 . ?
C58 C61 S2 28.3(9) 2_566 . ?
C57 C61 S2 118.1(15) 2_566 . ?
C62 C61 S2 94.9(10) . . ?
C58 C61 H61 134.8 2_566 . ?
C57 C61 H61 134.7 2_566 . ?
C62 C61 H61 153.7 . . ?
S2 C61 H61 106.9 . . ?
C57 C62 S1 138(2) 2_566 2_566 ?
C57 C62 C63 157.9(19) 2_566 . ?
S1 C62 C63 54.1(10) 2_566 . ?
C57 C62 C58 66.0(13) 2_566 2_566 ?
S1 C62 C58 144.9(13) 2_566 2_566 ?
C63 C62 C58 95.2(12) . 2_566 ?
C57 C62 C61 32.2(14) 2_566 . ?
S1 C62 C61 167.9(14) 2_566 . ?
C63 C62 C61 131.7(13) . . ?
C58 C62 C61 36.8(7) 2_566 . ?
C57 C62 C60 147.2(17) 2_566 2_566 ?
S1 C62 C60 68.6(9) 2_566 2_566 ?
C63 C62 C60 14.5(8) . 2_566 ?
C58 C62 C60 81.9(9) 2_566 2_566 ?
C61 C62 C60 117.8(11) . 2_566 ?
C57 C62 C59 107.3(16) 2_566 2_566 ?
S1 C62 C59 110.7(11) 2_566 2_566 ?
C63 C62 C59 56.6(9) . 2_566 ?
C58 C62 C59 41.9(7) 2_566 2_566 ?
C61 C62 C59 76.0(9) . 2_566 ?
C60 C62 C59 42.2(6) 2_566 2_566 ?
C57 C62 H62 84.3 2_566 . ?
S1 C62 H62 61.9 2_566 . ?
C63 C62 H62 114.4 . . ?
C58 C62 H62 150.1 2_566 . ?
C61 C62 H62 113.8 . . ?
C60 C62 H62 128.0 2_566 . ?
C59 C62 H62 165.5 2_566 . ?
C60 C63 S1 169(3) 2_566 2_566 ?
C60 C63 C62 136(3) 2_566 . ?
S1 C63 C62 54.1(9) 2_566 . ?
C60 C63 C64 36(2) 2_566 . ?
S1 C63 C64 154.3(14) 2_566 . ?
C62 C63 C64 100.9(11) . . ?
C60 C63 C59 56.7(19) 2_566 2_566 ?
S1 C63 C59 133.5(13) 2_566 2_566 ?
C62 C63 C59 79.4(10) . 2_566 ?
C64 C63 C59 22.2(8) . 2_566 ?
C60 C63 C64 18(2) 2_566 2_566 ?
S1 C63 C64 151.0(13) 2_566 2_566 ?
C62 C63 C64 153.2(15) . 2_566 ?
C64 C63 C64 54.7(12) . 2_566 ?
C59 C63 C64 75.0(11) 2_566 2_566 ?
C60 C63 S3 77(2) 2_566 . ?
S1 C63 S3 92.2(9) 2_566 . ?
C62 C63 S3 144.8(13) . . ?
C64 C63 S3 113.4(11) . . ?
C59 C63 S3 133.6(12) 2_566 . ?
C64 C63 S3 58.9(6) 2_566 . ?
C60 C63 C57 131(2) 2_566 2_566 ?
S1 C63 C57 59.7(8) 2_566 2_566 ?
C62 C63 C57 8.1(7) . 2_566 ?
C64 C63 C57 94.9(9) . 2_566 ?
C59 C63 C57 74.0(7) 2_566 2_566 ?
C64 C63 C57 148.9(12) 2_566 2_566 ?
S3 C63 C57 151.6(11) . 2_566 ?
C60 C63 C58 93(2) 2_566 2_566 ?
S1 C63 C58 97.9(10) 2_566 2_566 ?
C62 C63 C58 45.5(8) . 2_566 ?
C64 C63 C58 56.5(7) . 2_566 ?
C59 C63 C58 37.0(6) 2_566 2_566 ?
C64 C63 C58 111.1(11) 2_566 2_566 ?
S3 C63 C58 169.7(11) . 2_566 ?
C57 C63 C58 38.7(5) 2_566 2_566 ?
C59 C64 C60 119(3) 2_566 2_566 ?
C59 C64 C60 139(3) 2_566 . ?
C60 C64 C60 90.6(16) 2_566 . ?
C59 C64 C63 97(2) 2_566 . ?
C60 C64 C63 24.9(14) 2_566 . ?
C60 C64 C63 115.5(16) . . ?
C59 C64 C64 154(4) 2_566 2_566 ?
C60 C64 C64 53.2(13) 2_566 2_566 ?
C60 C64 C64 37.4(8) . 2_566 ?
C63 C64 C64 78.1(15) . 2_566 ?
C59 C64 C58 29(2) 2_566 2_566 ?
C60 C64 C58 106.8(17) 2_566 2_566 ?
C60 C64 C58 162.5(17) . 2_566 ?
C63 C64 C58 81.9(9) . 2_566 ?
C64 C64 C58 159.9(17) 2_566 2_566 ?
C59 C64 S2 26(2) 2_566 . ?
C60 C64 S2 138.9(18) 2_566 . ?
C60 C64 S2 129.9(16) . . ?
C63 C64 S2 114.3(9) . . ?
C64 C64 S2 166.4(17) 2_566 . ?
C58 C64 S2 32.6(4) 2_566 . ?
C59 C64 S3 75(2) 2_566 2_566 ?
C60 C64 S3 161.0(18) 2_566 2_566 ?
C60 C64 S3 71.1(12) . 2_566 ?
C63 C64 S3 172.3(10) . 2_566 ?
C64 C64 S3 108.3(13) 2_566 2_566 ?
C58 C64 S3 91.4(8) 2_566 2_566 ?
S2 C64 S3 58.9(6) . 2_566 ?
C59 C64 C63 131(3) 2_566 2_566 ?
C60 C64 C63 100.4(17) 2_566 2_566 ?
C60 C64 C63 9.8(10) . 2_566 ?
C63 C64 C63 125.3(12) . 2_566 ?
C64 C64 C63 47.2(9) 2_566 2_566 ?
C58 C64 C63 152.7(12) 2_566 2_566 ?
S2 C64 C63 120.1(11) . 2_566 ?
S3 C64 C63 61.2(7) 2_566 2_566 ?
S2 S3 C59 41.1(5) 2_566 . ?
S2 S3 C64 58.4(5) 2_566 2_566 ?
C59 S3 C64 19.2(7) . 2_566 ?
S2 S3 C60 97.6(5) 2_566 2_566 ?
C59 S3 C60 57.2(7) . 2_566 ?
C64 S3 C60 39.2(4) 2_566 2_566 ?
S2 S3 C63 118.3(6) 2_566 . ?
C59 S3 C63 77.6(7) . . ?
C64 S3 C63 59.9(7) 2_566 . ?
C60 S3 C63 20.6(6) 2_566 . ?
S2 S3 S1 148.6(4) 2_566 2_566 ?
C59 S3 S1 107.8(5) . 2_566 ?
C64 S3 S1 90.2(5) 2_566 2_566 ?
C60 S3 S1 51.0(4) 2_566 2_566 ?
C63 S3 S1 30.3(5) . 2_566 ?

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
C2 O2 C1 C38 89.1(9) . . . 2_566 ?
C1 O2 C2 C3 173.4(5) . . . . ?
C4 O1 C3 C2 177.1(4) . . . . ?
O2 C2 C3 O1 -70.6(5) . . . . ?
C3 O1 C4 C5 -2.1(6) . . . . ?
C3 O1 C4 C9 179.0(4) . . . . ?
O1 C4 C5 C6 178.8(4) . . . . ?
C9 C4 C5 C6 -2.4(7) . . . . ?
C4 C5 C6 C7 -0.3(7) . . . . ?
C4 C5 C6 C19 -179.6(4) . . . . ?
C5 C6 C7 C8 1.7(6) . . . . ?
C19 C6 C7 C8 -178.9(4) . . . . ?
C5 C6 C7 C17 -178.8(4) . . . . ?
C19 C6 C7 C17 0.6(5) . . . . ?
C6 C7 C8 C9 -0.5(6) . . . . ?
C17 C7 C8 C9 -179.8(4) . . . . ?
C10 O3 C9 C4 -175.3(4) . . . . ?
C10 O3 C9 C8 0.2(6) . . . . ?
O1 C4 C9 O3 -1.8(6) . . . . ?
C5 C4 C9 O3 179.3(4) . . . . ?
O1 C4 C9 C8 -177.4(4) . . . . ?
C5 C4 C9 C8 3.7(7) . . . . ?
C7 C8 C9 O3 -177.4(4) . . . . ?
C7 C8 C9 C4 -2.2(7) . . . . ?
C9 O3 C10 C11 -178.4(4) . . . . ?
C12 O4 C11 C10 -103.4(5) . . . . ?
O3 C10 C11 O4 69.7(5) . . . . ?
C11 O4 C12 C13 179.4(4) . . . . ?
C14 O5 C13 C12 -79.9(6) . . . . ?
O4 C12 C13 O5 -172.2(4) . . . . ?
C13 O5 C14 C15 -162.8(5) . . . . ?
C16 O6 C15 C14 174.4(5) . . . . ?
O5 C14 C15 O6 65.8(6) . . . . ?
C15 O6 C16 C33 -180.0(5) . . . 2_566 ?
C8 C7 C17 C32 124.0(4) . . . . ?
C6 C7 C17 C32 -55.3(4) . . . . ?
C8 C7 C17 C21 -124.3(4) . . . . ?
C6 C7 C17 C21 56.4(4) . . . . ?
C8 C7 C17 C18 -2.3(6) . . . . ?
C6 C7 C17 C18 178.3(4) . . . . ?
C5 C6 C19 C20 -1.8(6) . . . . ?
C7 C6 C19 C20 178.8(4) . . . . ?
C5 C6 C19 C26 123.6(4) . . . . ?
C7 C6 C19 C26 -55.7(5) . . . . ?
C5 C6 C19 C27 -126.9(4) . . . . ?
C7 C6 C19 C27 53.7(5) . . . . ?
C32 C17 C21 C22 -124.6(5) . . . . ?
C7 C17 C21 C22 123.7(5) . . . . ?
C18 C17 C21 C22 0.5(6) . . . . ?
C32 C17 C21 C26 54.9(4) . . . . ?
C7 C17 C21 C26 -56.8(4) . . . . ?
C18 C17 C21 C26 -180.0(3) . . . . ?
C26 C21 C22 C23 -0.5(7) . . . . ?
C17 C21 C22 C23 179.0(4) . . . . ?
C21 C22 C23 C24 0.7(7) . . . . ?
C22 C23 C24 C25 -1.7(8) . . . . ?
C23 C24 C25 C26 2.3(7) . . . . ?
C24 C25 C26 C21 -2.0(6) . . . . ?
C24 C25 C26 C19 178.4(4) . . . . ?
C22 C21 C26 C25 1.1(6) . . . . ?
C17 C21 C26 C25 -178.4(4) . . . . ?
C22 C21 C26 C19 -179.3(4) . . . . ?
C17 C21 C26 C19 1.2(5) . . . . ?
C20 C19 C26 C25 0.1(6) . . . . ?
C6 C19 C26 C25 -125.4(4) . . . . ?
C27 C19 C26 C25 125.4(4) . . . . ?
C20 C19 C26 C21 -179.5(4) . . . . ?
C6 C19 C26 C21 55.0(5) . . . . ?
C27 C19 C26 C21 -54.2(4) . . . . ?
C20 C19 C27 C28 -4.2(6) . . . . ?
C26 C19 C27 C28 -129.9(4) . . . . ?
C6 C19 C27 C28 121.5(4) . . . . ?
C20 C19 C27 C32 178.2(3) . . . . ?
C26 C19 C27 C32 52.6(4) . . . . ?
C6 C19 C27 C32 -56.1(4) . . . . ?
C32 C27 C28 C29 1.3(6) . . . . ?
C19 C27 C28 C29 -176.1(4) . . . . ?
C27 C28 C29 O7 168.4(3) . . . . ?
C27 C28 C29 C30 -4.0(6) . . . . ?
C33 O7 C29 C28 126.3(5) . . . . ?
C33 O7 C29 C30 -61.7(6) . . . . ?
C34 O8 C30 C31 -19.0(6) . . . . ?
C34 O8 C30 C29 166.1(4) . . . . ?
C28 C29 C30 C31 2.6(6) . . . . ?
O7 C29 C30 C31 -169.2(4) . . . . ?
C28 C29 C30 O8 177.7(4) . . . . ?
O7 C29 C30 O8 5.9(6) . . . . ?
O8 C30 C31 C32 -173.3(4) . . . . ?
C29 C30 C31 C32 1.3(6) . . . . ?
C28 C27 C32 C31 2.6(6) . . . . ?
C19 C27 C32 C31 -179.7(3) . . . . ?
C28 C27 C32 C17 -175.3(3) . . . . ?
C19 C27 C32 C17 2.4(5) . . . . ?
C30 C31 C32 C27 -3.9(6) . . . . ?
C30 C31 C32 C17 173.8(4) . . . . ?
C7 C17 C32 C27 53.3(4) . . . . ?
C21 C17 C32 C27 -57.1(4) . . . . ?
C18 C17 C32 C27 179.3(3) . . . . ?
C7 C17 C32 C31 -124.5(4) . . . . ?
C21 C17 C32 C31 125.1(4) . . . . ?
C18 C17 C32 C31 1.5(6) . . . . ?
C29 O7 C33 C16 126.4(5) . . . 2_566 ?
C30 O8 C34 C35 178.1(4) . . . . ?
C36 O9 C35 C34 168.2(4) . . . . ?
O8 C34 C35 O9 -72.9(5) . . . . ?
C35 O9 C36 C37 -176.4(4) . . . . ?
C38 O10 C37 C36 178.6(6) . . . . ?
O9 C36 C37 O10 74.5(6) . . . . ?
C37 O10 C38 C1 -160.9(7) . . . 2_566 ?
C39 O11 C40 C41 173.8(5) . . . . ?
C46 N1 C41 C40 -82.9(6) . . . . ?
C42 N1 C41 C40 98.3(6) . . . . ?
O11 C40 C41 N1 69.1(7) . . . . ?
C46 N1 C42 C43 -0.9(7) . . . . ?
C41 N1 C42 C43 177.9(4) . . . . ?
N1 C42 C43 C44 -1.0(7) . . . . ?
C42 C43 C44 C45 2.5(6) . . . . ?
C42 C43 C44 C49 -176.3(4) . . . . ?
C43 C44 C45 C46 -2.3(7) . . . . ?
C49 C44 C45 C46 176.6(4) . . . . ?
C42 N1 C46 C45 1.2(7) . . . . ?
C41 N1 C46 C45 -177.6(4) . . . . ?
C44 C45 C46 N1 0.4(8) . . . . ?
C51 N2 C47 C48 -0.6(7) . . . . ?
C52 N2 C47 C48 175.8(4) . . . . ?
N2 C47 C48 C49 0.7(7) . . . . ?
C47 C48 C49 C50 -0.1(7) . . . . ?
C47 C48 C49 C44 178.0(4) . . . . ?
C45 C44 C49 C48 170.8(4) . . . . ?
C43 C44 C49 C48 -10.3(6) . . . . ?
C45 C44 C49 C50 -11.1(6) . . . . ?
C43 C44 C49 C50 167.8(4) . . . . ?
C48 C49 C50 C51 -0.5(7) . . . . ?
C44 C49 C50 C51 -178.6(4) . . . . ?
C47 N2 C51 C50 0.0(7) . . . . ?
C52 N2 C51 C50 -176.4(4) . . . . ?
C49 C50 C51 N2 0.5(7) . . . . ?
C47 N2 C52 C53 -90.8(6) . . . . ?
C51 N2 C52 C53 85.6(6) . . . . ?
N2 C52 C53 O12 -68.7(6) . . . . ?
C52 C53 O12 C54 -177.7(5) . . . . ?
C63 S1 C57 C62 -24(3) 2_566 . . 2_566 ?
C60 S1 C57 C62 -23(3) . . . 2_566 ?
S3 S1 C57 C62 -18(3) 2_566 . . 2_566 ?
C63 S1 C57 C61 -5(3) 2_566 . . 2_566 ?
C62 S1 C57 C61 19(3) 2_566 . . 2_566 ?
C60 S1 C57 C61 -4(3) . . . 2_566 ?
S3 S1 C57 C61 1(4) 2_566 . . 2_566 ?
C63 S1 C57 C58 9.5(13) 2_566 . . . ?
C62 S1 C57 C58 33(3) 2_566 . . . ?
C60 S1 C57 C58 10.3(10) . . . . ?
S3 S1 C57 C58 15.1(15) 2_566 . . . ?
C62 S1 C57 C63 24(3) 2_566 . . 2_566 ?
C60 S1 C57 C63 0.8(12) . . . 2_566 ?
S3 S1 C57 C63 5.5(11) 2_566 . . 2_566 ?
C63 S1 C57 S2 4.2(11) 2_566 . . 2_566 ?
C62 S1 C57 S2 28(3) 2_566 . . 2_566 ?
C60 S1 C57 S2 5.0(8) . . . 2_566 ?
S3 S1 C57 S2 9.7(12) 2_566 . . 2_566 ?
C62 C57 C58 C61 -155(3) 2_566 . . 2_566 ?
S1 C57 C58 C61 -168.9(19) . . . 2_566 ?
C63 C57 C58 C61 -163.4(18) 2_566 . . 2_566 ?
S2 C57 C58 C61 -48(5) 2_566 . . 2_566 ?
C62 C57 C58 S2 -108(5) 2_566 . . 2_566 ?
C61 C57 C58 S2 48(5) 2_566 . . 2_566 ?
S1 C57 C58 S2 -121(5) . . . 2_566 ?
C63 C57 C58 S2 -116(5) 2_566 . . 2_566 ?
C62 C57 C58 C59 -11(2) 2_566 . . . ?
C61 C57 C58 C59 145(2) 2_566 . . . ?
S1 C57 C58 C59 -24.2(16) . . . . ?
C63 C57 C58 C59 -18.7(14) 2_566 . . . ?
S2 C57 C58 C59 97(5) 2_566 . . . ?
C61 C57 C58 C62 155(3) 2_566 . . 2_566 ?
S1 C57 C58 C62 -13.6(12) . . . 2_566 ?
C63 C57 C58 C62 -8.1(16) 2_566 . . 2_566 ?
S2 C57 C58 C62 108(5) 2_566 . . 2_566 ?
C62 C57 C58 C64 3(2) 2_566 . . 2_566 ?
C61 C57 C58 C64 158.2(18) 2_566 . . 2_566 ?
S1 C57 C58 C64 -10.7(12) . . . 2_566 ?
C63 C57 C58 C64 -5.2(10) 2_566 . . 2_566 ?
S2 C57 C58 C64 110(5) 2_566 . . 2_566 ?
C62 C57 C58 C63 8.1(16) 2_566 . . 2_566 ?
C61 C57 C58 C63 163.4(18) 2_566 . . 2_566 ?
S1 C57 C58 C63 -5.5(7) . . . 2_566 ?
S2 C57 C58 C63 116(5) 2_566 . . 2_566 ?
C61 C58 C59 C64 118(5) 2_566 . . 2_566 ?
S2 C58 C59 C64 -125(5) 2_566 . . 2_566 ?
C57 C58 C59 C64 71(5) . . . 2_566 ?
C62 C58 C59 C64 65(5) 2_566 . . 2_566 ?
C63 C58 C59 C64 48(4) 2_566 . . 2_566 ?
C61 C58 C59 S2 -117(3) 2_566 . . 2_566 ?
C57 C58 C59 S2 -164.6(15) . . . 2_566 ?
C62 C58 C59 S2 -170.0(12) 2_566 . . 2_566 ?
C64 C58 C59 S2 125(5) 2_566 . . 2_566 ?
C63 C58 C59 S2 172.2(14) 2_566 . . 2_566 ?
C61 C58 C59 C60 78(3) 2_566 . . . ?
S2 C58 C59 C60 -165.2(19) 2_566 . . . ?
C57 C58 C59 C60 30(2) . . . . ?
C62 C58 C59 C60 24.8(17) 2_566 . . . ?
C64 C58 C59 C60 -40(4) 2_566 . . . ?
C63 C58 C59 C60 7.0(14) 2_566 . . . ?
C61 C58 C59 C63 71(3) 2_566 . . 2_566 ?
S2 C58 C59 C63 -172.2(14) 2_566 . . 2_566 ?
C57 C58 C59 C63 23.2(17) . . . 2_566 ?
C62 C58 C59 C63 17.8(11) 2_566 . . 2_566 ?
C64 C58 C59 C63 -48(4) 2_566 . . 2_566 ?
C61 C58 C59 C60 151(5) 2_566 . . 2_566 ?
S2 C58 C59 C60 -92(5) 2_566 . . 2_566 ?
C57 C58 C59 C60 104(5) . . . 2_566 ?
C62 C58 C59 C60 98(5) 2_566 . . 2_566 ?
C64 C58 C59 C60 33(5) 2_566 . . 2_566 ?
C63 C58 C59 C60 80(5) 2_566 . . 2_566 ?
C61 C58 C59 S3 -129(3) 2_566 . . . ?
S2 C58 C59 S3 -11.7(11) 2_566 . . . ?
C57 C58 C59 S3 -176.3(11) . . . . ?
C62 C58 C59 S3 178.3(12) 2_566 . . . ?
C64 C58 C59 S3 113(5) 2_566 . . . ?
C63 C58 C59 S3 160.5(19) 2_566 . . . ?
C61 C58 C59 C62 53(3) 2_566 . . 2_566 ?
S2 C58 C59 C62 170.0(12) 2_566 . . 2_566 ?
C57 C58 C59 C62 5.4(12) . . . 2_566 ?
C64 C58 C59 C62 -65(5) 2_566 . . 2_566 ?
C63 C58 C59 C62 -17.8(11) 2_566 . . 2_566 ?
C64 C59 C60 C63 -152(5) 2_566 . . 2_566 ?
S2 C59 C60 C63 -49(6) 2_566 . . 2_566 ?
C58 C59 C60 C63 -17(3) . . . 2_566 ?
C60 C59 C60 C63 -176(4) 2_566 . . 2_566 ?
S3 C59 C60 C63 -168(2) . . . 2_566 ?
C62 C59 C60 C63 4(2) 2_566 . . 2_566 ?
S2 C59 C60 C64 103(7) 2_566 . . 2_566 ?
C58 C59 C60 C64 135(5) . . . 2_566 ?
C63 C59 C60 C64 152(5) 2_566 . . 2_566 ?
C60 C59 C60 C64 -24(4) 2_566 . . 2_566 ?
S3 C59 C60 C64 -16(3) . . . 2_566 ?
C62 C59 C60 C64 156(4) 2_566 . . 2_566 ?
C64 C59 C60 C64 32(5) 2_566 . . . ?
S2 C59 C60 C64 135(4) 2_566 . . . ?
C58 C59 C60 C64 166.9(13) . . . . ?
C63 C59 C60 C64 -176(4) 2_566 . . . ?
C60 C59 C60 C64 7.5(12) 2_566 . . . ?
S3 C59 C60 C64 16(3) . . . . ?
C62 C59 C60 C64 -172.2(15) 2_566 . . . ?
C64 C59 C60 C60 24(4) 2_566 . . 2_566 ?
S2 C59 C60 C60 127(4) 2_566 . . 2_566 ?
C58 C59 C60 C60 159.3(18) . . . 2_566 ?
C63 C59 C60 C60 176(4) 2_566 . . 2_566 ?
S3 C59 C60 C60 8.0(18) . . . 2_566 ?
C62 C59 C60 C60 -179.7(14) 2_566 . . 2_566 ?
C64 C59 C60 C59 24(4) 2_566 . . 2_566 ?
S2 C59 C60 C59 127(4) 2_566 . . 2_566 ?
C58 C59 C60 C59 159.3(18) . . . 2_566 ?
C63 C59 C60 C59 176(4) 2_566 . . 2_566 ?
C60 C59 C60 C59 0.000(2) 2_566 . . 2_566 ?
S3 C59 C60 C59 8.0(18) . . . 2_566 ?
C62 C59 C60 C59 -179.7(14) 2_566 . . 2_566 ?
C64 C59 C60 S1 -154(4) 2_566 . . . ?
S2 C59 C60 S1 -51(5) 2_566 . . . ?
C58 C59 C60 S1 -19(2) . . . . ?
C63 C59 C60 S1 -2(2) 2_566 . . . ?
C60 C59 C60 S1 -178.2(17) 2_566 . . . ?
S3 C59 C60 S1 -170.1(11) . . . . ?
C62 C59 C60 S1 2.1(8) 2_566 . . . ?
C64 C59 C60 S3 113(11) 2_566 . . 2_566 ?
S2 C59 C60 S3 -144(8) 2_566 . . 2_566 ?
C58 C59 C60 S3 -112(10) . . . 2_566 ?
C63 C59 C60 S3 -95(11) 2_566 . . 2_566 ?
C60 C59 C60 S3 89(10) 2_566 . . 2_566 ?
S3 C59 C60 S3 97(10) . . . 2_566 ?
C62 C59 C60 S3 -91(10) 2_566 . . 2_566 ?
C64 C59 C60 C62 -156(4) 2_566 . . 2_566 ?
S2 C59 C60 C62 -53(4) 2_566 . . 2_566 ?
C58 C59 C60 C62 -21.0(14) . . . 2_566 ?
C63 C59 C60 C62 -4(2) 2_566 . . 2_566 ?
C60 C59 C60 C62 179.7(14) 2_566 . . 2_566 ?
S3 C59 C60 C62 -172.3(16) . . . 2_566 ?
C62 S1 C60 C63 -19(18) 2_566 . . 2_566 ?
C57 S1 C60 C63 -12(18) . . . 2_566 ?
S3 S1 C60 C63 171(19) 2_566 . . 2_566 ?
C63 S1 C60 C64 3(17) 2_566 . . 2_566 ?
C62 S1 C60 C64 -16(2) 2_566 . . 2_566 ?
C57 S1 C60 C64 -9(2) . . . 2_566 ?
S3 S1 C60 C64 174(2) 2_566 . . 2_566 ?
C63 S1 C60 C64 -174(20) 2_566 . . . ?
C62 S1 C60 C64 167(3) 2_566 . . . ?
C57 S1 C60 C64 174(2) . . . . ?
S3 S1 C60 C64 -3(2) 2_566 . . . ?
C63 S1 C60 C59 15(18) 2_566 . . . ?
C62 S1 C60 C59 -3.4(13) 2_566 . . . ?
C57 S1 C60 C59 3.3(13) . . . . ?
S3 S1 C60 C59 -173.3(15) 2_566 . . . ?
C63 S1 C60 C60 -29(34) 2_566 . . 2_566 ?
C62 S1 C60 C60 -48(42) 2_566 . . 2_566 ?
C57 S1 C60 C60 -41(42) . . . 2_566 ?
S3 S1 C60 C60 142(43) 2_566 . . 2_566 ?
C63 S1 C60 C59 -163(19) 2_566 . . 2_566 ?
C62 S1 C60 C59 178.8(17) 2_566 . . 2_566 ?
C57 S1 C60 C59 -174.5(15) . . . 2_566 ?
S3 S1 C60 C59 8.9(12) 2_566 . . 2_566 ?
C63 S1 C60 S3 -171(19) 2_566 . . 2_566 ?
C62 S1 C60 S3 169.9(9) 2_566 . . 2_566 ?
C57 S1 C60 S3 176.6(6) . . . 2_566 ?
C63 S1 C60 C62 19(18) 2_566 . . 2_566 ?
C57 S1 C60 C62 6.7(9) . . . 2_566 ?
S3 S1 C60 C62 -169.9(9) 2_566 . . 2_566 ?
C59 S2 C61 C58 33.6(18) 2_566 . . 2_566 ?
C64 S2 C61 C58 24.6(17) . . . 2_566 ?
S3 S2 C61 C58 46(3) 2_566 . . 2_566 ?
C57 S2 C61 C58 14.5(16) 2_566 . . 2_566 ?
C58 S2 C61 C57 -14.5(16) 2_566 . . 2_566 ?
C59 S2 C61 C57 19.2(19) 2_566 . . 2_566 ?
C64 S2 C61 C57 10.2(18) . . . 2_566 ?
S3 S2 C61 C57 31(3) 2_566 . . 2_566 ?
C58 S2 C61 C62 -23.9(14) 2_566 . . . ?
C59 S2 C61 C62 9.7(12) 2_566 . . . ?
C64 S2 C61 C62 0.7(10) . . . . ?
S3 S2 C61 C62 22(2) 2_566 . . . ?
C57 S2 C61 C62 -9.4(14) 2_566 . . . ?
C58 C61 C62 C57 148(3) 2_566 . . 2_566 ?
S2 C61 C62 C57 160(3) . . . 2_566 ?
C58 C61 C62 S1 106(6) 2_566 . . 2_566 ?
C57 C61 C62 S1 -42(6) 2_566 . . 2_566 ?
S2 C61 C62 S1 118(6) . . . 2_566 ?
C58 C61 C62 C63 -8(2) 2_566 . . . ?
C57 C61 C62 C63 -156(4) 2_566 . . . ?
S2 C61 C62 C63 4(2) . . . . ?
C57 C61 C62 C58 -148(3) 2_566 . . 2_566 ?
S2 C61 C62 C58 11.9(8) . . . 2_566 ?
C58 C61 C62 C60 -13.2(15) 2_566 . . 2_566 ?
C57 C61 C62 C60 -161(3) 2_566 . . 2_566 ?
S2 C61 C62 C60 -1.3(13) . . . 2_566 ?
C58 C61 C62 C59 -18.6(11) 2_566 . . 2_566 ?
C57 C61 C62 C59 -167(3) 2_566 . . 2_566 ?
S2 C61 C62 C59 -6.7(8) . . . 2_566 ?
C57 C62 C63 C60 -54(8) 2_566 . . 2_566 ?
S1 C62 C63 C60 175(5) 2_566 . . 2_566 ?
C58 C62 C63 C60 -23(5) 2_566 . . 2_566 ?
C61 C62 C63 C60 -19(5) . . . 2_566 ?
C59 C62 C63 C60 -6(4) 2_566 . . 2_566 ?
C57 C62 C63 S1 131(6) 2_566 . . 2_566 ?
C58 C62 C63 S1 161.6(12) 2_566 . . 2_566 ?
C61 C62 C63 S1 166.4(18) . . . 2_566 ?
C60 C62 C63 S1 -175(5) 2_566 . . 2_566 ?
C59 C62 C63 S1 178.7(14) 2_566 . . 2_566 ?
C57 C62 C63 C64 -42(7) 2_566 . . . ?
S1 C62 C63 C64 -173.3(17) 2_566 . . . ?
C58 C62 C63 C64 -11.7(15) 2_566 . . . ?
C61 C62 C63 C64 -7(2) . . . . ?
C60 C62 C63 C64 12(4) 2_566 . . . ?
C59 C62 C63 C64 5.4(13) 2_566 . . . ?
C57 C62 C63 C59 -47(6) 2_566 . . 2_566 ?
S1 C62 C63 C59 -178.7(14) 2_566 . . 2_566 ?
C58 C62 C63 C59 -17.1(11) 2_566 . . 2_566 ?
C61 C62 C63 C59 -12.3(19) . . . 2_566 ?
C60 C62 C63 C59 6(4) 2_566 . . 2_566 ?
C57 C62 C63 C64 -64(8) 2_566 . . 2_566 ?
S1 C62 C63 C64 164(4) 2_566 . . 2_566 ?
C58 C62 C63 C64 -34(3) 2_566 . . 2_566 ?
C61 C62 C63 C64 -29(4) . . . 2_566 ?
C60 C62 C63 C64 -11(3) 2_566 . . 2_566 ?
C59 C62 C63 C64 -17(3) 2_566 . . 2_566 ?
C57 C62 C63 S3 150(5) 2_566 . . . ?
S1 C62 C63 S3 19(2) 2_566 . . . ?
C58 C62 C63 S3 -179(2) 2_566 . . . ?
C61 C62 C63 S3 -174.6(16) . . . . ?
C60 C62 C63 S3 -156(6) 2_566 . . . ?
C59 C62 C63 S3 -162(3) 2_566 . . . ?
S1 C62 C63 C57 -131(6) 2_566 . . 2_566 ?
C58 C62 C63 C57 30(6) 2_566 . . 2_566 ?
C61 C62 C63 C57 35(5) . . . 2_566 ?
C60 C62 C63 C57 54(8) 2_566 . . 2_566 ?
C59 C62 C63 C57 47(6) 2_566 . . 2_566 ?
C57 C62 C63 C58 -30(6) 2_566 . . 2_566 ?
S1 C62 C63 C58 -161.6(12) 2_566 . . 2_566 ?
C61 C62 C63 C58 4.8(13) . . . 2_566 ?
C60 C62 C63 C58 23(5) 2_566 . . 2_566 ?
C59 C62 C63 C58 17.1(11) 2_566 . . 2_566 ?
C63 C60 C64 C59 38(10) 2_566 . . 2_566 ?
C64 C60 C64 C59 -138(6) 2_566 . . 2_566 ?
C59 C60 C64 C59 -151(4) . . . 2_566 ?
C60 C60 C64 C59 -138(6) 2_566 . . 2_566 ?
S1 C60 C64 C59 39(7) . . . 2_566 ?
S3 C60 C64 C59 36(5) 2_566 . . 2_566 ?
C62 C60 C64 C59 132(12) 2_566 . . 2_566 ?
C63 C60 C64 C60 176(7) 2_566 . . 2_566 ?
C64 C60 C64 C60 0.000(5) 2_566 . . 2_566 ?
C59 C60 C64 C60 -12.0(18) . . . 2_566 ?
C59 C60 C64 C60 138(6) 2_566 . . 2_566 ?
S1 C60 C64 C60 178(3) . . . 2_566 ?
S3 C60 C64 C60 174.8(18) 2_566 . . 2_566 ?
C62 C60 C64 C60 -90(13) 2_566 . . 2_566 ?
C63 C60 C64 C63 177(6) 2_566 . . . ?
C64 C60 C64 C63 1.0(18) 2_566 . . . ?
C59 C60 C64 C63 -11(3) . . . . ?
C60 C60 C64 C63 1.0(18) 2_566 . . . ?
C59 C60 C64 C63 139(6) 2_566 . . . ?
S1 C60 C64 C63 178.6(14) . . . . ?
S3 C60 C64 C63 175.8(17) 2_566 . . . ?
C62 C60 C64 C63 -89(13) 2_566 . . . ?
C63 C60 C64 C64 176(7) 2_566 . . 2_566 ?
C59 C60 C64 C64 -12.0(19) . . . 2_566 ?
C60 C60 C64 C64 0.000(7) 2_566 . . 2_566 ?
C59 C60 C64 C64 138(6) 2_566 . . 2_566 ?
S1 C60 C64 C64 178(3) . . . 2_566 ?
S3 C60 C64 C64 174.8(18) 2_566 . . 2_566 ?
C62 C60 C64 C64 -90(13) 2_566 . . 2_566 ?
C63 C60 C64 C58 2(10) 2_566 . . 2_566 ?
C64 C60 C64 C58 -174(6) 2_566 . . 2_566 ?
C59 C60 C64 C58 174(4) . . . 2_566 ?
C60 C60 C64 C58 -174(5) 2_566 . . 2_566 ?
C59 C60 C64 C58 -36(4) 2_566 . . 2_566 ?
S1 C60 C64 C58 3(7) . . . 2_566 ?
S3 C60 C64 C58 1(5) 2_566 . . 2_566 ?
C62 C60 C64 C58 96(13) 2_566 . . 2_566 ?
C63 C60 C64 S2 3(8) 2_566 . . . ?
C64 C60 C64 S2 -173(2) 2_566 . . . ?
C59 C60 C64 S2 175.2(11) . . . . ?
C60 C60 C64 S2 -173(2) 2_566 . . . ?
C59 C60 C64 S2 -34(4) 2_566 . . . ?
S1 C60 C64 S2 5(3) . . . . ?
S3 C60 C64 S2 2.1(14) 2_566 . . . ?
C62 C60 C64 S2 97(13) 2_566 . . . ?
C63 C60 C64 S3 1(6) 2_566 . . 2_566 ?
C64 C60 C64 S3 -174.8(18) 2_566 . . 2_566 ?
C59 C60 C64 S3 173.2(15) . . . 2_566 ?
C60 C60 C64 S3 -174.8(18) 2_566 . . 2_566 ?
C59 C60 C64 S3 -36(5) 2_566 . . 2_566 ?
S1 C60 C64 S3 3(2) . . . 2_566 ?
C62 C60 C64 S3 95(13) 2_566 . . 2_566 ?
C64 C60 C64 C63 -176(7) 2_566 . . 2_566 ?
C59 C60 C64 C63 172(8) . . . 2_566 ?
C60 C60 C64 C63 -176(7) 2_566 . . 2_566 ?
C59 C60 C64 C63 -38(10) 2_566 . . 2_566 ?
S1 C60 C64 C63 1(5) . . . 2_566 ?
S3 C60 C64 C63 -1(6) 2_566 . . 2_566 ?
C62 C60 C64 C63 94(15) 2_566 . . 2_566 ?
C60 C63 C64 C59 152(5) 2_566 . . 2_566 ?
S1 C63 C64 C59 -27(6) 2_566 . . 2_566 ?
C62 C63 C64 C59 -14(3) . . . 2_566 ?
C64 C63 C64 C59 154(4) 2_566 . . 2_566 ?
S3 C63 C64 C59 158(3) . . . 2_566 ?
C57 C63 C64 C59 -20(3) 2_566 . . 2_566 ?
C58 C63 C64 C59 -24(3) 2_566 . . 2_566 ?
S1 C63 C64 C60 -179(7) 2_566 . . 2_566 ?
C62 C63 C64 C60 -166(4) . . . 2_566 ?
C59 C63 C64 C60 -152(5) 2_566 . . 2_566 ?
C64 C63 C64 C60 2(3) 2_566 . . 2_566 ?
S3 C63 C64 C60 6(3) . . . 2_566 ?
C57 C63 C64 C60 -172(4) 2_566 . . 2_566 ?
C58 C63 C64 C60 -176(4) 2_566 . . 2_566 ?
C60 C63 C64 C60 -2(4) 2_566 . . . ?
S1 C63 C64 C60 179(3) 2_566 . . . ?
C62 C63 C64 C60 -168.5(13) . . . . ?
C59 C63 C64 C60 -154(4) 2_566 . . . ?
C64 C63 C64 C60 -0.6(11) 2_566 . . . ?
S3 C63 C64 C60 4(2) . . . . ?
C57 C63 C64 C60 -174.0(13) 2_566 . . . ?
C58 C63 C64 C60 -178.5(19) 2_566 . . . ?
C60 C63 C64 C64 -2(3) 2_566 . . 2_566 ?
S1 C63 C64 C64 179(4) 2_566 . . 2_566 ?
C62 C63 C64 C64 -167.9(15) . . . 2_566 ?
C59 C63 C64 C64 -154(4) 2_566 . . 2_566 ?
S3 C63 C64 C64 4.3(16) . . . 2_566 ?
C57 C63 C64 C64 -173.4(13) 2_566 . . 2_566 ?
C58 C63 C64 C64 -177.9(16) 2_566 . . 2_566 ?
C60 C63 C64 C58 176(4) 2_566 . . 2_566 ?
S1 C63 C64 C58 -3(4) 2_566 . . 2_566 ?
C62 C63 C64 C58 10.0(12) . . . 2_566 ?
C59 C63 C64 C58 24(3) 2_566 . . 2_566 ?
C64 C63 C64 C58 177.9(16) 2_566 . . 2_566 ?
S3 C63 C64 C58 -177.7(11) . . . 2_566 ?
C57 C63 C64 C58 4.6(9) 2_566 . . 2_566 ?
C60 C63 C64 S2 172(4) 2_566 . . . ?
S1 C63 C64 S2 -6(5) 2_566 . . . ?
C62 C63 C64 S2 6.2(18) . . . . ?
C59 C63 C64 S2 20(2) 2_566 . . . ?
C64 C63 C64 S2 174(2) 2_566 . . . ?
S3 C63 C64 S2 178.4(8) . . . . ?
C57 C63 C64 S2 0.7(14) 2_566 . . . ?
C58 C63 C64 S2 -3.8(8) 2_566 . . . ?
C60 C63 C64 S3 146(11) 2_566 . . 2_566 ?
S1 C63 C64 S3 -33(14) 2_566 . . 2_566 ?
C62 C63 C64 S3 -20(12) . . . 2_566 ?
C59 C63 C64 S3 -6(9) 2_566 . . 2_566 ?
C64 C63 C64 S3 148(12) 2_566 . . 2_566 ?
S3 C63 C64 S3 152(10) . . . 2_566 ?
C57 C63 C64 S3 -25(11) 2_566 . . 2_566 ?
C58 C63 C64 S3 -30(11) 2_566 . . 2_566 ?
C60 C63 C64 C63 -2(3) 2_566 . . 2_566 ?
S1 C63 C64 C63 179(4) 2_566 . . 2_566 ?
C62 C63 C64 C63 -167.9(15) . . . 2_566 ?
C59 C63 C64 C63 -154(4) 2_566 . . 2_566 ?
C64 C63 C64 C63 0.000(2) 2_566 . . 2_566 ?
S3 C63 C64 C63 4.3(16) . . . 2_566 ?
C57 C63 C64 C63 -173.4(13) 2_566 . . 2_566 ?
C58 C63 C64 C63 -177.9(16) 2_566 . . 2_566 ?
C58 S2 C64 C59 59(5) 2_566 . . 2_566 ?
C61 S2 C64 C59 48(5) . . . 2_566 ?
S3 S2 C64 C59 -124(5) 2_566 . . 2_566 ?
C57 S2 C64 C59 52(5) 2_566 . . 2_566 ?
C58 S2 C64 C60 12(3) 2_566 . . 2_566 ?
C59 S2 C64 C60 -47(4) 2_566 . . 2_566 ?
C61 S2 C64 C60 0(3) . . . 2_566 ?
S3 S2 C64 C60 -171(3) 2_566 . . 2_566 ?
C57 S2 C64 C60 4(3) 2_566 . . 2_566 ?
C58 S2 C64 C60 -179.2(19) 2_566 . . . ?
C59 S2 C64 C60 122(6) 2_566 . . . ?
C61 S2 C64 C60 169.3(17) . . . . ?
S3 S2 C64 C60 -2.3(15) 2_566 . . . ?
C57 S2 C64 C60 173.1(19) 2_566 . . . ?
C58 S2 C64 C63 7.1(14) 2_566 . . . ?
C59 S2 C64 C63 -52(4) 2_566 . . . ?
C61 S2 C64 C63 -4.5(15) . . . . ?
S3 S2 C64 C63 -176.1(15) 2_566 . . . ?
C57 S2 C64 C63 -0.7(13) 2_566 . . . ?
C58 S2 C64 C64 162(8) 2_566 . . 2_566 ?
C59 S2 C64 C64 103(10) 2_566 . . 2_566 ?
C61 S2 C64 C64 150(7) . . . 2_566 ?
S3 S2 C64 C64 -21(7) 2_566 . . 2_566 ?
C57 S2 C64 C64 154(7) 2_566 . . 2_566 ?
C59 S2 C64 C58 -59(5) 2_566 . . 2_566 ?
C61 S2 C64 C58 -11.6(9) . . . 2_566 ?
S3 S2 C64 C58 176.9(9) 2_566 . . 2_566 ?
C57 S2 C64 C58 -7.7(8) 2_566 . . 2_566 ?
C58 S2 C64 S3 -176.9(9) 2_566 . . 2_566 ?
C59 S2 C64 S3 124(5) 2_566 . . 2_566 ?
C61 S2 C64 S3 171.6(6) . . . 2_566 ?
C57 S2 C64 S3 175.4(6) 2_566 . . 2_566 ?
C58 S2 C64 C63 -178.5(14) 2_566 . . 2_566 ?
C59 S2 C64 C63 122(5) 2_566 . . 2_566 ?
C61 S2 C64 C63 170.0(11) . . . 2_566 ?
S3 S2 C64 C63 -1.6(9) 2_566 . . 2_566 ?
C57 S2 C64 C63 173.8(12) 2_566 . . 2_566 ?
C64 C59 S3 S2 151(4) 2_566 . . 2_566 ?
C58 C59 S3 S2 9.1(8) . . . 2_566 ?
C60 C59 S3 S2 161(2) . . . 2_566 ?
C63 C59 S3 S2 152(3) 2_566 . . 2_566 ?
C60 C59 S3 S2 168.7(12) 2_566 . . 2_566 ?
C62 C59 S3 S2 15(5) 2_566 . . 2_566 ?
S2 C59 S3 C64 -151(4) 2_566 . . 2_566 ?
C58 C59 S3 C64 -142(4) . . . 2_566 ?
C60 C59 S3 C64 10(2) . . . 2_566 ?
C63 C59 S3 C64 1.3(19) 2_566 . . 2_566 ?
C60 C59 S3 C64 18(3) 2_566 . . 2_566 ?
C62 C59 S3 C64 -136(8) 2_566 . . 2_566 ?
C64 C59 S3 C60 -18(3) 2_566 . . 2_566 ?
S2 C59 S3 C60 -168.7(12) 2_566 . . 2_566 ?
C58 C59 S3 C60 -159.6(18) . . . 2_566 ?
C60 C59 S3 C60 -7.7(17) . . . 2_566 ?
C63 C59 S3 C60 -16(2) 2_566 . . 2_566 ?
C62 C59 S3 C60 -154(6) 2_566 . . 2_566 ?
C64 C59 S3 C63 -21(3) 2_566 . . . ?
S2 C59 S3 C63 -171.7(10) 2_566 . . . ?
C58 C59 S3 C63 -162.6(16) . . . . ?
C60 C59 S3 C63 -10.7(14) . . . . ?
C63 C59 S3 C63 -19(3) 2_566 . . . ?
C60 C59 S3 C63 -3.0(10) 2_566 . . . ?
C62 C59 S3 C63 -157(6) 2_566 . . . ?
C64 C59 S3 S1 -24(3) 2_566 . . 2_566 ?
S2 C59 S3 S1 -174.7(6) 2_566 . . 2_566 ?
C58 C59 S3 S1 -165.7(12) . . . 2_566 ?
C60 C59 S3 S1 -13.7(18) . . . 2_566 ?
C63 C59 S3 S1 -22(3) 2_566 . . 2_566 ?
C60 C59 S3 S1 -6.1(8) 2_566 . . 2_566 ?
C62 C59 S3 S1 -160(5) 2_566 . . 2_566 ?
C60 C63 S3 S2 1(3) 2_566 . . 2_566 ?
S1 C63 S3 S2 179.5(7) 2_566 . . 2_566 ?
C62 C63 S3 S2 164(2) . . . 2_566 ?
C64 C63 S3 S2 -2.6(16) . . . 2_566 ?
C59 C63 S3 S2 8.6(19) 2_566 . . 2_566 ?
C64 C63 S3 S2 1.5(9) 2_566 . . 2_566 ?
C57 C63 S3 S2 173(2) 2_566 . . 2_566 ?
C58 C63 S3 S2 -13(6) 2_566 . . 2_566 ?
C60 C63 S3 C59 7(2) 2_566 . . . ?
S1 C63 S3 C59 -174.3(13) 2_566 . . . ?
C62 C63 S3 C59 170(3) . . . . ?
C64 C63 S3 C59 3.6(12) . . . . ?
C59 C63 S3 C59 15(2) 2_566 . . . ?
C64 C63 S3 C59 7.7(11) 2_566 . . . ?
C57 C63 S3 C59 179(2) 2_566 . . . ?
C58 C63 S3 C59 -7(6) 2_566 . . . ?
C60 C63 S3 C64 0(2) 2_566 . . 2_566 ?
S1 C63 S3 C64 178.0(14) 2_566 . . 2_566 ?
C62 C63 S3 C64 163(3) . . . 2_566 ?
C64 C63 S3 C64 -4.1(16) . . . 2_566 ?
C59 C63 S3 C64 7.1(14) 2_566 . . 2_566 ?
C57 C63 S3 C64 171(3) 2_566 . . 2_566 ?
C58 C63 S3 C64 -15(6) 2_566 . . 2_566 ?
S1 C63 S3 C60 178(3) 2_566 . . 2_566 ?
C62 C63 S3 C60 163(5) . . . 2_566 ?
C64 C63 S3 C60 -3.6(18) . . . 2_566 ?
C59 C63 S3 C60 7.6(17) 2_566 . . 2_566 ?
C64 C63 S3 C60 0(2) 2_566 . . 2_566 ?
C57 C63 S3 C60 172(4) 2_566 . . 2_566 ?
C58 C63 S3 C60 -14(4) 2_566 . . 2_566 ?
C60 C63 S3 S1 -178(3) 2_566 . . 2_566 ?
C62 C63 S3 S1 -15.4(16) . . . 2_566 ?
C64 C63 S3 S1 178(2) . . . 2_566 ?
C59 C63 S3 S1 -171(2) 2_566 . . 2_566 ?
C64 C63 S3 S1 -178.0(14) 2_566 . . 2_566 ?
C57 C63 S3 S1 -6.9(14) 2_566 . . 2_566 ?
C58 C63 S3 S1 167(7) 2_566 . . 2_566 ?

_diffrn_measured_fraction_theta_max 0.986
_diffrn_reflns_theta_full        27.47
_diffrn_measured_fraction_theta_full 0.986
_refine_diff_density_max         2.088
_refine_diff_density_min         -0.863
_refine_diff_density_rms         0.121
