# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2014

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#                                CCDC 
# 
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# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
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#  fide research purposes only. It may contain copyright material
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data_120301_zb_182

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C18 H28 O8, C12 H17 N O2, F6 P, C6 H3 '
_chemical_formula_sum            'C36 H48 F6 N O10 P'
_chemical_formula_weight         799.72

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'

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

_cell_length_a                   11.9860(5)
_cell_length_b                   12.2786(7)
_cell_length_c                   16.2211(9)
_cell_angle_alpha                103.393(5)
_cell_angle_beta                 110.555(5)
_cell_angle_gamma                92.801(4)
_cell_volume                     2152.18(19)
_cell_formula_units_Z            2
_cell_measurement_temperature    140(2)
_cell_measurement_reflns_used    2225
_cell_measurement_theta_min      3.3493
_cell_measurement_theta_max      29.1122

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.23
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.234
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             840
_exptl_absorpt_coefficient_mu    0.140
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9565
_exptl_absorpt_correction_T_max  0.9685
_exptl_absorpt_process_details   
;
CrysAlis PRO (Agilent Technologies, 2011) 
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      140(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.3592
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            13646
_diffrn_reflns_av_R_equivalents  0.0283
_diffrn_reflns_av_sigmaI/netI    0.0597
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.36
_diffrn_reflns_theta_max         25.35
_reflns_number_total             7859
_reflns_number_gt                3825
_reflns_threshold_expression     >2sigma(I)

_computing_cell_refinement       'CrysAlis PRO (Agilent Technologies, 2011)'
_computing_data_collection       'CrysAlis PRO'
_computing_data_reduction        'CrysAlis PRO'
_computing_molecular_graphics    'OLEX2 (Dolomanov et al., 2009)'
_computing_publication_material  OLEX2
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-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)+(0.1759P)²+0.2235P] 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         7859
_refine_ls_number_parameters     609
_refine_ls_number_restraints     1729
_refine_ls_R_factor_all          0.1665
_refine_ls_R_factor_gt           0.0970
_refine_ls_wR_factor_ref         0.3278
_refine_ls_wR_factor_gt          0.2891
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_restrained_S_all      1.090
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.10442(12) 0.55935(13) 0.30064(12) 0.0821(5) Uani 1 1 d . . .
F1 F -0.0300(3) 0.5496(4) 0.2317(3) 0.1200(13) Uani 1 1 d . . .
F2 F 0.0560(3) 0.5801(3) 0.3812(3) 0.1122(12) Uani 1 1 d . . .
F3 F 0.0855(3) 0.4274(3) 0.2921(3) 0.1279(14) Uani 1 1 d . . .
F4 F 0.1517(3) 0.5356(3) 0.2186(3) 0.1130(12) Uani 1 1 d . . .
F5 F 0.1224(3) 0.6901(3) 0.3073(3) 0.1184(13) Uani 1 1 d . . .
F6 F 0.2376(3) 0.5678(3) 0.3688(3) 0.1158(13) Uani 1 1 d . . .
O2 O 0.8875(6) -0.0360(5) 0.3096(5) 0.0708(19) Uani 0.651(5) 1 d PDU A 1
O3 O 0.8509(7) 0.1956(6) 0.3202(6) 0.088(2) Uani 0.651(5) 1 d PDU A 1
O4 O 0.6860(8) 0.3494(9) 0.2842(5) 0.063(2) Uani 0.651(5) 1 d PDU A 1
O5 O 0.4566(16) 0.320(2) 0.2731(16) 0.052(3) Uani 0.488(5) 1 d PDU A 1
O6 O 0.3470(8) 0.1313(8) 0.2876(9) 0.081(3) Uani 0.488(5) 1 d PDU A 1
O7 O 0.324(3) -0.0942(18) 0.248(3) 0.094(6) Uani 0.488(5) 1 d PDU A 1
O8 O 0.5092(2) -0.2363(2) 0.3041(2) 0.0626(9) Uani 1 1 d D . .
O9 O 0.6825(5) 0.6348(5) 0.0934(4) 0.070(2) Uani 0.544(6) 1 d PDU A 1
O9A O 0.3741(7) 0.6022(5) 0.0482(5) 0.069(2) Uani 0.456(6) 1 d PDU A 2
O10A O 0.5613(9) 0.6818(8) 0.0700(7) 0.059(3) Uani 0.456(6) 1 d PDU A 2
O1 O 0.7354(2) -0.2103(2) 0.3288(2) 0.0640(9) Uani 1 1 d D . .
C2 C 0.5438(5) -0.3592(4) 0.4088(4) 0.0718(12) Uani 1 1 d U . .
H2 H 0.4614 -0.3693 0.4014 0.086 Uiso 1 1 calc R A .
C3 C 0.6245(5) -0.4133(4) 0.4638(4) 0.0818(14) Uani 1 1 d U A .
H3 H 0.5967 -0.4630 0.4917 0.098 Uiso 1 1 calc R . .
C4 C 0.7441(5) -0.3960(5) 0.4783(4) 0.0883(16) Uani 1 1 d U . .
H4 H 0.7998 -0.4304 0.5187 0.106 Uiso 1 1 calc R A .
C5 C 0.7832(5) -0.3296(4) 0.4352(4) 0.0811(14) Uani 1 1 d U A .
H5 H 0.8663 -0.3192 0.4447 0.097 Uiso 1 1 calc R . .
C6 C 0.7034(4) -0.2761(4) 0.3770(3) 0.0662(11) Uani 1 1 d DU A .
C7 C 0.8576(7) -0.2131(9) 0.3358(6) 0.0689(14) Uani 0.651(5) 1 d PDU A 1
H7A H 0.8729 -0.2922 0.3193 0.083 Uiso 0.651(5) 1 calc PR A 1
H7B H 0.9136 -0.1757 0.3989 0.083 Uiso 0.651(5) 1 calc PR A 1
C8 C 0.8738(9) -0.1533(7) 0.2729(6) 0.0718(14) Uani 0.651(5) 1 d PDU A 1
H8A H 0.9460 -0.1734 0.2598 0.086 Uiso 0.651(5) 1 calc PR A 1
H8B H 0.8032 -0.1765 0.2147 0.086 Uiso 0.651(5) 1 calc PR A 1
C9 C 0.9088(7) 0.0252(6) 0.2519(6) 0.0706(14) Uani 0.651(5) 1 d PDU A 1
H9A H 0.8357 0.0126 0.1959 0.085 Uiso 0.651(5) 1 calc PR A 1
H9B H 0.9751 -0.0025 0.2337 0.085 Uiso 0.651(5) 1 calc PR A 1
C10 C 0.9402(7) 0.1452(6) 0.2971(7) 0.0765(15) Uani 0.651(5) 1 d PDU A 1
H10A H 1.0127 0.1566 0.3533 0.092 Uiso 0.651(5) 1 calc PR A 1
H10B H 0.9614 0.1842 0.2565 0.092 Uiso 0.651(5) 1 calc PR A 1
C11 C 0.8783(8) 0.3176(6) 0.3607(6) 0.0761(16) Uani 0.651(5) 1 d PDU A 1
H11A H 0.8656 0.3353 0.4192 0.091 Uiso 0.651(5) 1 calc PR A 1
H11B H 0.9642 0.3422 0.3743 0.091 Uiso 0.651(5) 1 calc PR A 1
C12 C 0.8082(6) 0.3779(6) 0.3045(6) 0.0713(14) Uani 0.651(5) 1 d PDU A 1
H12A H 0.8233 0.3628 0.2470 0.086 Uiso 0.651(5) 1 calc PR A 1
H12B H 0.8320 0.4598 0.3349 0.086 Uiso 0.651(5) 1 calc PR A 1
C13 C 0.6005(4) 0.4102(4) 0.2323(4) 0.0598(15) Uani 0.554(5) 1 d PGDU A 1
C14 C 0.6337(4) 0.4853(4) 0.1899(4) 0.0592(15) Uani 0.554(5) 1 d PGU A 1
H14 H 0.7152 0.4990 0.1957 0.071 Uiso 0.554(5) 1 calc PR A 1
C15 C 0.5477(5) 0.5406(4) 0.1391(4) 0.0573(16) Uani 0.554(5) 1 d PGDU A 1
C16 C 0.4285(4) 0.5207(4) 0.1306(4) 0.0614(16) Uani 0.554(5) 1 d PGU A 1
H16 H 0.3698 0.5584 0.0959 0.074 Uiso 0.554(5) 1 calc PR A 1
C17 C 0.3953(4) 0.4455(4) 0.1730(4) 0.0617(15) Uani 0.554(5) 1 d PGU A 1
H17 H 0.3139 0.4319 0.1672 0.074 Uiso 0.554(5) 1 calc PR A 1
C18 C 0.4813(5) 0.3903(4) 0.2238(4) 0.0597(16) Uani 0.554(5) 1 d PGDU A 1
C13A C 0.5344(6) 0.4025(6) 0.2236(5) 0.0611(17) Uani 0.446(5) 1 d PGDU A 2
C14A C 0.4775(4) 0.4682(5) 0.1665(5) 0.0552(16) Uani 0.446(5) 1 d PGU A 2
H14A H 0.3925 0.4655 0.1460 0.066 Uiso 0.446(5) 1 calc PR A 2
C15A C 0.5448(5) 0.5378(5) 0.1393(5) 0.0582(18) Uani 0.446(5) 1 d PGDU A 2
C16A C 0.6691(5) 0.5418(5) 0.1693(5) 0.0632(17) Uani 0.446(5) 1 d PGU A 2
H16A H 0.7151 0.5893 0.1508 0.076 Uiso 0.446(5) 1 calc PR A 2
C17A C 0.7261(4) 0.4761(6) 0.2265(5) 0.0662(17) Uani 0.446(5) 1 d PGU A 2
H17A H 0.8110 0.4787 0.2470 0.079 Uiso 0.446(5) 1 calc PR A 2
C18A C 0.6588(6) 0.4064(6) 0.2536(5) 0.0643(17) Uani 0.446(5) 1 d PGDU A 2
C20 C 0.3414(10) 0.2431(8) 0.3354(8) 0.070(2) Uani 0.488(5) 1 d PDU A 1
H20A H 0.2644 0.2442 0.3452 0.084 Uiso 0.488(5) 1 calc PR A 1
H20B H 0.4078 0.2648 0.3960 0.084 Uiso 0.488(5) 1 calc PR A 1
C21 C 0.2688(9) 0.0792(8) 0.3025(9) 0.0725(14) Uani 0.488(5) 1 d PDU A 1
H21A H 0.1938 0.1131 0.2827 0.087 Uiso 0.488(5) 1 calc PR A 1
H21B H 0.2948 0.0892 0.3692 0.087 Uiso 0.488(5) 1 calc PR A 1
C22 C 0.2429(10) -0.0395(8) 0.2577(9) 0.0733(16) Uani 0.488(5) 1 d PDU A 1
H22A H 0.2053 -0.0765 0.2916 0.088 Uiso 0.488(5) 1 calc PR A 1
H22B H 0.1807 -0.0490 0.1962 0.088 Uiso 0.488(5) 1 calc PR A 1
C23 C 0.3144(14) -0.2134(15) 0.2163(11) 0.071(2) Uani 0.488(5) 1 d PDU A 1
H23A H 0.3412 -0.2318 0.1641 0.085 Uiso 0.488(5) 1 calc PR A 1
H23B H 0.2289 -0.2467 0.1939 0.085 Uiso 0.488(5) 1 calc PR A 1
C24 C 0.3840(12) -0.264(2) 0.2850(16) 0.0651(15) Uani 0.488(5) 1 d PDU A 1
H24A H 0.3610 -0.3470 0.2638 0.078 Uiso 0.488(5) 1 calc PR A 1
H24B H 0.3675 -0.2360 0.3413 0.078 Uiso 0.488(5) 1 calc PR A 1
C25 C 0.5848(8) 0.6203(7) 0.0963(6) 0.0613(16) Uani 0.544(6) 1 d PDU A 1
C25A C 0.4810(9) 0.6085(8) 0.0801(7) 0.0597(17) Uani 0.456(6) 1 d PDU A 2
C27 C 0.6041(5) 0.7992(4) -0.0054(3) 0.0662(12) Uani 1 1 d U A .
H27 H 0.6827 0.7829 0.0241 0.079 Uiso 1 1 calc R . .
C28 C 0.5863(4) 0.8702(4) -0.0617(3) 0.0638(11) Uani 1 1 d U . .
H28 H 0.6537 0.9049 -0.0688 0.077 Uiso 1 1 calc R . .
C29 C 0.4705(4) 0.8925(3) -0.1090(3) 0.0539(10) Uani 1 1 d U . .
C30 C 0.3762(4) 0.8458(3) -0.0916(3) 0.0625(11) Uani 1 1 d U . .
H30 H 0.2974 0.8624 -0.1199 0.075 Uiso 1 1 calc R . .
C31 C 0.3941(5) 0.7755(4) -0.0340(3) 0.0687(12) Uani 1 1 d U A .
H31 H 0.3281 0.7436 -0.0236 0.082 Uiso 1 1 calc R . .
C32 C 0.4486(4) 0.9635(3) -0.1742(3) 0.0570(11) Uani 1 1 d U . .
H32A H 0.3779 1.0021 -0.1746 0.068 Uiso 1 1 calc R . .
H32B H 0.5193 1.0222 -0.1540 0.068 Uiso 1 1 calc R . .
C33 C 0.3844(4) 0.9553(4) -0.3373(3) 0.0600(11) Uani 1 1 d U . .
H33A H 0.4412 1.0256 -0.3197 0.072 Uiso 1 1 calc R . .
H33B H 0.3052 0.9774 -0.3398 0.072 Uiso 1 1 calc R . .
C34 C 0.3722(6) 0.8877(5) -0.4309(4) 0.0915(16) Uani 1 1 d U . .
H34A H 0.3158 0.8171 -0.4489 0.110 Uiso 1 1 calc R . .
H34B H 0.4515 0.8666 -0.4291 0.110 Uiso 1 1 calc R . .
C35 C 0.3251(7) 0.9559(6) -0.5032(4) 0.1058(19) Uani 1 1 d U . .
H35A H 0.3695 1.0337 -0.4786 0.127 Uiso 1 1 calc R . .
H35B H 0.3399 0.9196 -0.5589 0.127 Uiso 1 1 calc R . .
C36 C 0.1963(7) 0.9602(7) -0.5265(5) 0.138(3) Uani 1 1 d U . .
H36A H 0.1679 1.0020 -0.5728 0.208 Uiso 1 1 calc R . .
H36B H 0.1821 0.9984 -0.4717 0.208 Uiso 1 1 calc R . .
H36C H 0.1525 0.8831 -0.5506 0.208 Uiso 1 1 calc R . .
N1 N 0.4270(3) 0.8947(3) -0.2674(2) 0.0595(10) Uani 1 1 d . . .
H1A H 0.4974 0.8690 -0.2684 0.071 Uiso 1 1 calc R . .
H1B H 0.3710 0.8326 -0.2814 0.071 Uiso 1 1 calc R . .
C26 C 0.5081(5) 0.7522(3) 0.0079(3) 0.0619(11) Uani 1 1 d U . .
O10 O 0.4955(7) 0.6804(7) 0.0620(5) 0.057(2) Uani 0.544(6) 1 d PDU A 1
C1 C 0.5818(4) -0.2903(3) 0.3644(3) 0.0610(11) Uani 1 1 d DU A .
C19 C 0.3501(9) 0.3207(9) 0.2876(8) 0.0668(15) Uani 0.488(5) 1 d PDU A 1
H19A H 0.2814 0.3016 0.2282 0.080 Uiso 0.488(5) 1 calc PR A 1
H19B H 0.3466 0.3972 0.3225 0.080 Uiso 0.488(5) 1 calc PR A 1
O5A O 0.4723(15) 0.332(2) 0.2532(15) 0.052(3) Uani 0.512(5) 1 d PDU A 2
C19A C 0.3480(8) 0.3350(7) 0.2362(8) 0.0668(15) Uani 0.512(5) 1 d PDU A 2
H19C H 0.3348 0.4138 0.2573 0.080 Uiso 0.512(5) 1 calc PR A 2
H19D H 0.3009 0.3076 0.1697 0.080 Uiso 0.512(5) 1 calc PR A 2
C20A C 0.3084(10) 0.2667(8) 0.2821(8) 0.070(2) Uani 0.512(5) 1 d PDU A 2
H20C H 0.3600 0.2928 0.3478 0.085 Uiso 0.512(5) 1 calc PR A 2
H20D H 0.2255 0.2797 0.2765 0.085 Uiso 0.512(5) 1 calc PR A 2
O6A O 0.3081(7) 0.1495(8) 0.2529(9) 0.081(3) Uani 0.512(5) 1 d PDU A 2
C21A C 0.2280(8) 0.0625(7) 0.2340(9) 0.0725(14) Uani 0.512(5) 1 d PDU A 2
H21C H 0.1546 0.0774 0.1881 0.087 Uiso 0.512(5) 1 calc PR A 2
H21D H 0.2106 0.0707 0.2903 0.087 Uiso 0.512(5) 1 calc PR A 2
C22A C 0.2302(9) -0.0538(9) 0.2034(9) 0.0733(16) Uani 0.512(5) 1 d PDU A 2
H22C H 0.1792 -0.0952 0.2261 0.088 Uiso 0.512(5) 1 calc PR A 2
H22D H 0.1934 -0.0766 0.1359 0.088 Uiso 0.512(5) 1 calc PR A 2
O7A O 0.342(3) -0.0868(17) 0.230(3) 0.094(6) Uani 0.512(5) 1 d PDU A 2
C23A C 0.3291(13) -0.2072(14) 0.1985(10) 0.071(2) Uani 0.512(5) 1 d PDU A 2
H23C H 0.3674 -0.2270 0.1530 0.085 Uiso 0.512(5) 1 calc PR A 2
H23D H 0.2425 -0.2377 0.1674 0.085 Uiso 0.512(5) 1 calc PR A 2
C24A C 0.3828(11) -0.261(2) 0.2717(15) 0.0651(15) Uani 0.512(5) 1 d PDU A 2
H24C H 0.3545 -0.2328 0.3221 0.078 Uiso 0.512(5) 1 calc PR A 2
H24D H 0.3581 -0.3439 0.2485 0.078 Uiso 0.512(5) 1 calc PR A 2
O4A O 0.7027(15) 0.342(2) 0.3186(12) 0.063(2) Uani 0.349(5) 1 d PDU A 2
O3A O 0.8603(15) 0.1870(11) 0.3646(11) 0.088(2) Uani 0.349(5) 1 d PDU A 2
C10A C 0.9593(13) 0.1529(11) 0.3493(13) 0.0765(15) Uani 0.349(5) 1 d PDU A 2
H10C H 1.0315 0.1842 0.4056 0.092 Uiso 0.349(5) 1 calc PR A 2
H10D H 0.9690 0.1837 0.3005 0.092 Uiso 0.349(5) 1 calc PR A 2
C9A C 0.9517(12) 0.0344(10) 0.3234(12) 0.0706(14) Uani 0.349(5) 1 d PDU A 2
H9AA H 1.0104 0.0177 0.2934 0.085 Uiso 0.349(5) 1 calc PR A 2
H9AB H 0.9823 0.0107 0.3807 0.085 Uiso 0.349(5) 1 calc PR A 2
O2A O 0.8471(12) -0.0376(9) 0.2681(10) 0.0708(19) Uani 0.349(5) 1 d PDU A 2
C12A C 0.8268(12) 0.3676(11) 0.3701(12) 0.0713(14) Uani 0.349(5) 1 d PDU A 2
H12C H 0.8675 0.3800 0.3287 0.086 Uiso 0.349(5) 1 calc PR A 2
H12D H 0.8408 0.4404 0.4166 0.086 Uiso 0.349(5) 1 calc PR A 2
C11A C 0.8763(14) 0.3004(10) 0.4089(11) 0.0761(16) Uani 0.349(5) 1 d PDU A 2
H11C H 0.8525 0.3055 0.4621 0.091 Uiso 0.349(5) 1 calc PR A 2
H11D H 0.9639 0.3272 0.4336 0.091 Uiso 0.349(5) 1 calc PR A 2
C8A C 0.8476(17) -0.1547(12) 0.2444(11) 0.0718(14) Uani 0.349(5) 1 d PDU A 2
H8AA H 0.7800 -0.1877 0.1854 0.086 Uiso 0.349(5) 1 calc PR A 2
H8AB H 0.9229 -0.1685 0.2342 0.086 Uiso 0.349(5) 1 calc PR A 2
C7A C 0.8384(14) -0.2137(18) 0.3063(12) 0.0689(14) Uani 0.349(5) 1 d PDU A 2
H7AA H 0.9096 -0.1845 0.3636 0.083 Uiso 0.349(5) 1 calc PR A 2
H7AB H 0.8437 -0.2940 0.2814 0.083 Uiso 0.349(5) 1 calc PR A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 F6 1.573(3) . ?
P1 F2 1.581(4) . ?
P1 F5 1.583(4) . ?
P1 F1 1.586(3) . ?
P1 F3 1.592(4) . ?
P1 F4 1.594(4) . ?
O2 C8 1.403(9) . ?
O2 C9 1.407(10) . ?
O3 C10 1.381(10) . ?
O3 C11 1.459(9) . ?
O4 C12 1.391(10) . ?
O4 C13 1.441(9) . ?
O5 C19 1.378(14) . ?
O5 C18 1.389(17) . ?
O6 C21 1.233(13) . ?
O6 C20 1.429(12) . ?
O7 C22 1.24(3) . ?
O7 C23 1.419(15) . ?
O8 C1 1.384(5) . ?
O8 C24A 1.409(13) . ?
O8 C24 1.428(14) . ?
O9 C25 1.195(9) . ?
O9A C25A 1.192(10) . ?
O10A C25A 1.361(12) . ?
O10A C26 1.476(12) . ?
O1 C6 1.372(5) . ?
O1 C7A 1.405(14) . ?
O1 C7 1.431(9) . ?
C2 C3 1.380(7) . ?
C2 C1 1.384(7) . ?
C2 H2 0.9500 . ?
C3 C4 1.365(8) . ?
C3 H3 0.9500 . ?
C4 C5 1.352(8) . ?
C4 H4 0.9500 . ?
C5 C6 1.398(7) . ?
C5 H5 0.9500 . ?
C6 C1 1.394(6) . ?
C7 C8 1.446(11) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.450(9) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.386(10) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.3900 . ?
C13 C18 1.3900 . ?
C14 C15 1.3900 . ?
C14 H14 0.9500 . ?
C15 C16 1.3900 . ?
C15 C25 1.458(10) . ?
C16 C17 1.3900 . ?
C16 H16 0.9500 . ?
C17 C18 1.3900 . ?
C17 H17 0.9500 . ?
C13A O5A 1.384(16) . ?
C13A C14A 1.3900 . ?
C13A C18A 1.3900 . ?
C14A C15A 1.3900 . ?
C14A H14A 0.9500 . ?
C15A C16A 1.3900 . ?
C15A C25A 1.482(11) . ?
C16A C17A 1.3900 . ?
C16A H16A 0.9500 . ?
C17A C18A 1.3900 . ?
C17A H17A 0.9500 . ?
C18A O4A 1.432(18) . ?
C20 C19 1.382(12) . ?
C20 C21 2.024(13) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.434(12) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.428(14) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 O10 1.359(11) . ?
C27 C26 1.368(6) . ?
C27 C28 1.375(6) . ?
C27 H27 0.9500 . ?
C28 C29 1.406(6) . ?
C28 H28 0.9500 . ?
C29 C30 1.387(6) . ?
C29 C32 1.483(6) . ?
C30 C31 1.384(6) . ?
C30 H30 0.9500 . ?
C31 C26 1.374(7) . ?
C31 H31 0.9500 . ?
C32 N1 1.475(5) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 N1 1.458(6) . ?
C33 C34 1.504(7) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.560(8) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.462(10) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
N1 H1A 0.9200 . ?
N1 H1B 0.9200 . ?
C26 O10 1.418(9) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
O5A C19A 1.421(15) . ?
C19A C20A 1.408(12) . ?
C19A H19C 0.9900 . ?
C19A H19D 0.9900 . ?
C20A O6A 1.405(12) . ?
C20A H20C 0.9900 . ?
C20A H20D 0.9900 . ?
O6A C21A 1.303(11) . ?
C21A C22A 1.404(13) . ?
C21A H21C 0.9900 . ?
C21A H21D 0.9900 . ?
C22A O7A 1.36(4) . ?
C22A H22C 0.9900 . ?
C22A H22D 0.9900 . ?
O7A C23A 1.428(15) . ?
C23A C24A 1.459(14) . ?
C23A H23C 0.9900 . ?
C23A H23D 0.9900 . ?
C24A H24C 0.9900 . ?
C24A H24D 0.9900 . ?
O4A C12A 1.403(16) . ?
O3A C10A 1.361(16) . ?
O3A C11A 1.380(15) . ?
C10A C9A 1.408(14) . ?
C10A H10C 0.9900 . ?
C10A H10D 0.9900 . ?
C9A O2A 1.376(14) . ?
C9A H9AA 0.9900 . ?
C9A H9AB 0.9900 . ?
O2A C8A 1.401(16) . ?
C12A C11A 1.208(14) . ?
C12A H12C 0.9900 . ?
C12A H12D 0.9900 . ?
C11A H11C 0.9900 . ?
C11A H11D 0.9900 . ?
C8A C7A 1.397(16) . ?
C8A H8AA 0.9900 . ?
C8A H8AB 0.9900 . ?
C7A H7AA 0.9900 . ?
C7A H7AB 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
F6 P1 F2 91.8(2) . . ?
F6 P1 F5 91.3(2) . . ?
F2 P1 F5 92.3(2) . . ?
F6 P1 F1 179.4(2) . . ?
F2 P1 F1 88.3(2) . . ?
F5 P1 F1 89.3(2) . . ?
F6 P1 F3 89.3(2) . . ?
F2 P1 F3 88.5(2) . . ?
F5 P1 F3 179.0(2) . . ?
F1 P1 F3 90.1(2) . . ?
F6 P1 F4 88.7(2) . . ?
F2 P1 F4 178.8(2) . . ?
F5 P1 F4 88.8(2) . . ?
F1 P1 F4 91.2(2) . . ?
F3 P1 F4 90.4(2) . . ?
C8 O2 C9 112.4(7) . . ?
C10 O3 C11 115.5(7) . . ?
C12 O4 C13 119.6(7) . . ?
C19 O5 C18 119.2(16) . . ?
C21 O6 C20 98.7(10) . . ?
C22 O7 C23 127(3) . . ?
C1 O8 C24A 120.8(8) . . ?
C1 O8 C24 113.2(8) . . ?
C24A O8 C24 9.0(15) . . ?
C25A O10A C26 115.4(9) . . ?
C6 O1 C7A 125.8(8) . . ?
C6 O1 C7 112.4(5) . . ?
C7A O1 C7 18.3(8) . . ?
C3 C2 C1 120.6(5) . . ?
C3 C2 H2 119.7 . . ?
C1 C2 H2 119.7 . . ?
C4 C3 C2 120.5(5) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C5 C4 C3 119.9(5) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C4 C5 C6 121.1(5) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 H5 119.5 . . ?
O1 C6 C1 116.3(4) . . ?
O1 C6 C5 124.5(4) . . ?
C1 C6 C5 119.2(5) . . ?
O1 C7 C8 106.3(7) . . ?
O1 C7 H7A 110.5 . . ?
C8 C7 H7A 110.5 . . ?
O1 C7 H7B 110.5 . . ?
C8 C7 H7B 110.5 . . ?
H7A C7 H7B 108.7 . . ?
O2 C8 C7 110.8(8) . . ?
O2 C8 H8A 109.5 . . ?
C7 C8 H8A 109.5 . . ?
O2 C8 H8B 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 108.1 . . ?
O2 C9 C10 111.2(7) . . ?
O2 C9 H9A 109.4 . . ?
C10 C9 H9A 109.4 . . ?
O2 C9 H9B 109.4 . . ?
C10 C9 H9B 109.4 . . ?
H9A C9 H9B 108.0 . . ?
O3 C10 C9 114.9(7) . . ?
O3 C10 H10A 108.6 . . ?
C9 C10 H10A 108.6 . . ?
O3 C10 H10B 108.6 . . ?
C9 C10 H10B 108.6 . . ?
H10A C10 H10B 107.5 . . ?
C12 C11 O3 112.9(7) . . ?
C12 C11 H11A 109.0 . . ?
O3 C11 H11A 109.0 . . ?
C12 C11 H11B 109.0 . . ?
O3 C11 H11B 109.0 . . ?
H11A C11 H11B 107.8 . . ?
C11 C12 O4 112.2(7) . . ?
C11 C12 H12A 109.2 . . ?
O4 C12 H12A 109.2 . . ?
C11 C12 H12B 109.2 . . ?
O4 C12 H12B 109.2 . . ?
H12A C12 H12B 107.9 . . ?
C14 C13 C18 120.0 . . ?
C14 C13 O4 122.0(5) . . ?
C18 C13 O4 118.0(5) . . ?
C13 C14 C15 120.0 . . ?
C13 C14 H14 120.0 . . ?
C15 C14 H14 120.0 . . ?
C16 C15 C14 120.0 . . ?
C16 C15 C25 120.9(5) . . ?
C14 C15 C25 119.1(5) . . ?
C15 C16 C17 120.0 . . ?
C15 C16 H16 120.0 . . ?
C17 C16 H16 120.0 . . ?
C18 C17 C16 120.0 . . ?
C18 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?
O5 C18 C17 123.3(8) . . ?
O5 C18 C13 116.6(8) . . ?
C17 C18 C13 120.0 . . ?
O5A C13A C14A 122.6(9) . . ?
O5A C13A C18A 117.4(9) . . ?
C14A C13A C18A 120.0 . . ?
C15A C14A C13A 120.0 . . ?
C15A C14A H14A 120.0 . . ?
C13A C14A H14A 120.0 . . ?
C14A C15A C16A 120.0 . . ?
C14A C15A C25A 118.4(6) . . ?
C16A C15A C25A 121.6(6) . . ?
C17A C16A C15A 120.0 . . ?
C17A C16A H16A 120.0 . . ?
C15A C16A H16A 120.0 . . ?
C16A C17A C18A 120.0 . . ?
C16A C17A H17A 120.0 . . ?
C18A C17A H17A 120.0 . . ?
C17A C18A C13A 120.0 . . ?
C17A C18A O4A 127.5(9) . . ?
C13A C18A O4A 112.2(9) . . ?
C19 C20 O6 111.5(10) . . ?
C19 C20 C21 135.8(9) . . ?
O6 C20 C21 37.0(6) . . ?
C19 C20 H20A 109.3 . . ?
O6 C20 H20A 109.3 . . ?
C21 C20 H20A 74.0 . . ?
C19 C20 H20B 109.3 . . ?
O6 C20 H20B 109.3 . . ?
C21 C20 H20B 111.2 . . ?
H20A C20 H20B 108.0 . . ?
O6 C21 C22 114.5(10) . . ?
O6 C21 C20 44.3(6) . . ?
C22 C21 C20 158.5(9) . . ?
O6 C21 H21A 108.6 . . ?
C22 C21 H21A 108.6 . . ?
C20 C21 H21A 80.9 . . ?
O6 C21 H21B 108.6 . . ?
C22 C21 H21B 108.6 . . ?
C20 C21 H21B 85.7 . . ?
H21A C21 H21B 107.6 . . ?
O7 C22 C21 121.0(16) . . ?
O7 C22 H22A 107.1 . . ?
C21 C22 H22A 107.1 . . ?
O7 C22 H22B 107.1 . . ?
C21 C22 H22B 107.1 . . ?
H22A C22 H22B 106.8 . . ?
O7 C23 C24 113.3(19) . . ?
O7 C23 H23A 108.9 . . ?
C24 C23 H23A 108.9 . . ?
O7 C23 H23B 108.9 . . ?
C24 C23 H23B 108.9 . . ?
H23A C23 H23B 107.7 . . ?
C23 C24 O8 110.0(14) . . ?
C23 C24 H24A 109.7 . . ?
O8 C24 H24A 109.7 . . ?
C23 C24 H24B 109.7 . . ?
O8 C24 H24B 109.7 . . ?
H24A C24 H24B 108.2 . . ?
O9 C25 O10 123.1(9) . . ?
O9 C25 C15 125.0(8) . . ?
O10 C25 C15 111.9(7) . . ?
O9A C25A O10A 125.9(11) . . ?
O9A C25A C15A 123.5(9) . . ?
O10A C25A C15A 110.5(9) . . ?
C26 C27 C28 119.7(5) . . ?
C26 C27 H27 120.2 . . ?
C28 C27 H27 120.2 . . ?
C27 C28 C29 121.5(4) . . ?
C27 C28 H28 119.3 . . ?
C29 C28 H28 119.3 . . ?
C30 C29 C28 117.0(4) . . ?
C30 C29 C32 120.8(4) . . ?
C28 C29 C32 122.3(4) . . ?
C31 C30 C29 121.6(5) . . ?
C31 C30 H30 119.2 . . ?
C29 C30 H30 119.2 . . ?
C26 C31 C30 119.5(5) . . ?
C26 C31 H31 120.3 . . ?
C30 C31 H31 120.3 . . ?
N1 C32 C29 111.2(3) . . ?
N1 C32 H32A 109.4 . . ?
C29 C32 H32A 109.4 . . ?
N1 C32 H32B 109.4 . . ?
C29 C32 H32B 109.4 . . ?
H32A C32 H32B 108.0 . . ?
N1 C33 C34 113.6(4) . . ?
N1 C33 H33A 108.9 . . ?
C34 C33 H33A 108.9 . . ?
N1 C33 H33B 108.9 . . ?
C34 C33 H33B 108.9 . . ?
H33A C33 H33B 107.7 . . ?
C33 C34 C35 111.5(4) . . ?
C33 C34 H34A 109.3 . . ?
C35 C34 H34A 109.3 . . ?
C33 C34 H34B 109.3 . . ?
C35 C34 H34B 109.3 . . ?
H34A C34 H34B 108.0 . . ?
C36 C35 C34 110.5(7) . . ?
C36 C35 H35A 109.5 . . ?
C34 C35 H35A 109.5 . . ?
C36 C35 H35B 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 108.1 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C33 N1 C32 113.9(3) . . ?
C33 N1 H1A 108.8 . . ?
C32 N1 H1A 108.8 . . ?
C33 N1 H1B 108.8 . . ?
C32 N1 H1B 108.8 . . ?
H1A N1 H1B 107.7 . . ?
C27 C26 C31 120.8(4) . . ?
C27 C26 O10 133.9(5) . . ?
C31 C26 O10 105.2(5) . . ?
C27 C26 O10A 104.0(5) . . ?
C31 C26 O10A 135.2(5) . . ?
O10 C26 O10A 30.0(3) . . ?
C25 O10 C26 120.6(8) . . ?
O8 C1 C2 126.1(4) . . ?
O8 C1 C6 115.2(4) . . ?
C2 C1 C6 118.7(5) . . ?
O5 C19 C20 110.1(11) . . ?
O5 C19 H19A 109.6 . . ?
C20 C19 H19A 109.6 . . ?
O5 C19 H19B 109.6 . . ?
C20 C19 H19B 109.6 . . ?
H19A C19 H19B 108.1 . . ?
C13A O5A C19A 120.6(15) . . ?
C20A C19A O5A 110.3(10) . . ?
C20A C19A H19C 109.6 . . ?
O5A C19A H19C 109.6 . . ?
C20A C19A H19D 109.6 . . ?
O5A C19A H19D 109.6 . . ?
H19C C19A H19D 108.1 . . ?
O6A C20A C19A 117.1(10) . . ?
O6A C20A H20C 108.0 . . ?
C19A C20A H20C 108.0 . . ?
O6A C20A H20D 108.0 . . ?
C19A C20A H20D 108.0 . . ?
H20C C20A H20D 107.3 . . ?
C21A O6A C20A 132.6(10) . . ?
O6A C21A C22A 131.0(9) . . ?
O6A C21A H21C 104.5 . . ?
C22A C21A H21C 104.5 . . ?
O6A C21A H21D 104.5 . . ?
C22A C21A H21D 104.5 . . ?
H21C C21A H21D 105.7 . . ?
O7A C22A C21A 115.3(13) . . ?
O7A C22A H22C 108.4 . . ?
C21A C22A H22C 108.4 . . ?
O7A C22A H22D 108.4 . . ?
C21A C22A H22D 108.4 . . ?
H22C C22A H22D 107.5 . . ?
C22A O7A C23A 109(2) . . ?
O7A C23A C24A 113.3(18) . . ?
O7A C23A H23C 108.9 . . ?
C24A C23A H23C 108.9 . . ?
O7A C23A H23D 108.9 . . ?
C24A C23A H23D 108.9 . . ?
H23C C23A H23D 107.7 . . ?
O8 C24A C23A 109.5(13) . . ?
O8 C24A H24C 109.8 . . ?
C23A C24A H24C 109.8 . . ?
O8 C24A H24D 109.8 . . ?
C23A C24A H24D 109.8 . . ?
H24C C24A H24D 108.2 . . ?
C12A O4A C18A 114.6(15) . . ?
C10A O3A C11A 113.3(14) . . ?
O3A C10A C9A 112.4(12) . . ?
O3A C10A H10C 109.1 . . ?
C9A C10A H10C 109.1 . . ?
O3A C10A H10D 109.1 . . ?
C9A C10A H10D 109.1 . . ?
H10C C10A H10D 107.9 . . ?
O2A C9A C10A 124.0(12) . . ?
O2A C9A H9AA 106.3 . . ?
C10A C9A H9AA 106.3 . . ?
O2A C9A H9AB 106.3 . . ?
C10A C9A H9AB 106.3 . . ?
H9AA C9A H9AB 106.4 . . ?
C9A O2A C8A 120.4(13) . . ?
C11A C12A O4A 118.6(14) . . ?
C11A C12A H12C 107.7 . . ?
O4A C12A H12C 107.7 . . ?
C11A C12A H12D 107.7 . . ?
O4A C12A H12D 107.7 . . ?
H12C C12A H12D 107.1 . . ?
C12A C11A O3A 121.6(14) . . ?
C12A C11A H11C 106.9 . . ?
O3A C11A H11C 106.9 . . ?
C12A C11A H11D 106.9 . . ?
O3A C11A H11D 106.9 . . ?
H11C C11A H11D 106.7 . . ?
C7A C8A O2A 117.4(16) . . ?
C7A C8A H8AA 108.0 . . ?
O2A C8A H8AA 108.0 . . ?
C7A C8A H8AB 108.0 . . ?
O2A C8A H8AB 108.0 . . ?
H8AA C8A H8AB 107.2 . . ?
C8A C7A O1 118.3(14) . . ?
C8A C7A H7AA 107.7 . . ?
O1 C7A H7AA 107.7 . . ?
C8A C7A H7AB 107.7 . . ?
O1 C7A H7AB 107.7 . . ?
H7AA C7A H7AB 107.1 . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.35
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.386
_refine_diff_density_min         -0.252
_refine_diff_density_rms         0.067

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 -0.008 0.000 302 37 ' '
_platon_squeeze_details          
;
;
_database_code_depnum_ccdc_archive 'CCDC 952285'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_130301_zb_188

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
;
C39 H46 N O10, C39 H44 N O10, 2(F6 P) 
;
_chemical_formula_sum            'C78 H90 F12 N2 O20 P2'
_chemical_formula_weight         1665.46

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'

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

_cell_length_a                   10.4663(3)
_cell_length_b                   42.4866(16)
_cell_length_c                   25.4339(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 113.902(3)
_cell_angle_gamma                90.00
_cell_volume                     10339.9(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    140(2)
_cell_measurement_reflns_used    9106
_cell_measurement_theta_min      2.8151
_cell_measurement_theta_max      67.4873

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.23
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.070
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3480
_exptl_absorpt_coefficient_mu    1.054
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7292
_exptl_absorpt_correction_T_max  0.7937
_exptl_absorpt_process_details   
;
CrysAlis PRO (Agilent Technologies, 2011) 
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      140(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.3592
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            36086
_diffrn_reflns_av_R_equivalents  0.1076
_diffrn_reflns_av_sigmaI/netI    0.1127
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_k_max       47
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.82
_diffrn_reflns_theta_max         58.93
_reflns_number_total             13857
_reflns_number_gt                8431
_reflns_threshold_expression     >2sigma(I)

_computing_cell_refinement       'CrysAlis PRO (Agilent Technologies, 2011)'
_computing_data_collection       'CrysAlis PRO'
_computing_data_reduction        'CrysAlis PRO'
_computing_molecular_graphics    'OLEX2 (Dolomanov et al., 2009)'
_computing_publication_material  OLEX2
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-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)+(0.2000P)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    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         13857
_refine_ls_number_parameters     1040
_refine_ls_number_restraints     126
_refine_ls_R_factor_all          0.1859
_refine_ls_R_factor_gt           0.1501
_refine_ls_wR_factor_ref         0.4125
_refine_ls_wR_factor_gt          0.3841
_refine_ls_goodness_of_fit_ref   1.348
_refine_ls_restrained_S_all      1.342
_refine_ls_shift/su_max          0.063
_refine_ls_shift/su_mean         0.008

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 0.88701(19) 0.18882(5) 0.96862(9) 0.0457(5) Uani 1 1 d . . .
P2 P 0.3806(2) 0.12599(6) 0.46807(9) 0.0522(6) Uani 1 1 d . . .
F1 F 0.8701(5) 0.16610(15) 1.0154(2) 0.0702(15) Uani 1 1 d . . .
F2 F 0.7489(5) 0.20773(14) 0.9640(2) 0.0633(14) Uani 1 1 d . . .
F3 F 0.9002(6) 0.21081(15) 0.9198(3) 0.0821(18) Uani 1 1 d . . .
F4 F 1.0238(5) 0.16985(14) 0.9720(3) 0.0729(15) Uani 1 1 d . . .
F5 F 0.7892(5) 0.16484(16) 0.9198(2) 0.0784(17) Uani 1 1 d . . .
F6 F 0.9858(5) 0.21125(14) 1.0182(3) 0.0754(16) Uani 1 1 d . . .
F7 F 0.2485(6) 0.14290(16) 0.4685(3) 0.0834(18) Uani 1 1 d . . .
F8 F 0.3761(7) 0.10135(15) 0.5167(3) 0.0822(16) Uani 1 1 d . . .
F9 F 0.5077(6) 0.10725(19) 0.4671(3) 0.092(2) Uani 1 1 d . . .
F10 F 0.3876(5) 0.15025(14) 0.4211(2) 0.0684(14) Uani 1 1 d . . .
F11 F 0.2864(7) 0.10421(14) 0.4161(2) 0.0867(19) Uani 1 1 d . . .
F12 F 0.4773(6) 0.14785(16) 0.5187(2) 0.0762(16) Uani 1 1 d . . .
O1 O 0.1275(5) -0.19581(14) 0.8294(2) 0.0498(13) Uani 1 1 d . . .
O2 O 0.4196(6) -0.20028(17) 0.9018(3) 0.0628(17) Uani 1 1 d . . .
O3 O 0.6308(5) -0.18794(16) 0.8637(2) 0.0567(15) Uani 1 1 d . . .
O4 O 0.7607(6) -0.14361(12) 0.8168(2) 0.0483(13) Uani 1 1 d . . .
O5 O 0.6319(5) -0.10466(12) 0.7382(3) 0.0475(13) Uani 1 1 d . . .
O6 O 0.3330(6) -0.10168(12) 0.6635(2) 0.0493(14) Uani 1 1 d . . .
O7 O 0.1162(5) -0.11428(13) 0.6941(2) 0.0491(13) Uani 1 1 d . . .
O8 O -0.0134(5) -0.16128(12) 0.7426(2) 0.0443(12) Uani 1 1 d . . .
O9 O 1.1507(6) -0.02282(16) 0.8475(3) 0.079(2) Uani 1 1 d . . .
O10 O 0.9468(6) -0.00745(14) 0.7778(3) 0.0680(18) Uani 1 1 d . . .
O11 O 1.4325(5) 0.15167(12) 0.6816(2) 0.0462(13) Uani 1 1 d . . .
O12 O 1.2103(5) 0.10422(13) 0.6314(2) 0.0457(13) Uani 1 1 d . . .
O13 O 0.9305(5) 0.09571(13) 0.5976(2) 0.0479(13) Uani 1 1 d . . .
O14 O 0.7732(5) 0.09718(12) 0.6671(2) 0.0451(12) Uani 1 1 d . . .
O15 O 0.8045(5) 0.13459(11) 0.7510(2) 0.0437(12) Uani 1 1 d . A .
O16 O 1.0320(5) 0.17861(16) 0.8003(3) 0.0593(14) Uani 1 1 d U . .
O17 O 1.3198(9) 0.1906(3) 0.8422(4) 0.0598(17) Uani 0.627(10) 1 d PU A 1
O18 O 1.4631(6) 0.18651(15) 0.7690(3) 0.0570(15) Uani 1 1 d . A .
O19 O 0.5753(7) -0.00576(14) 0.7182(3) 0.0598(15) Uani 1 1 d . . .
O20 O 0.5626(8) 0.00831(15) 0.8008(3) 0.0674(17) Uani 1 1 d . . .
N1 N 1.0654(6) 0.12903(14) 0.7089(3) 0.0439(15) Uani 1 1 d . . .
H1A H 1.0349 0.1180 0.6749 0.053 Uiso 1 1 calc R . .
H1B H 0.9896 0.1326 0.7178 0.053 Uiso 1 1 calc R . .
N2 N 0.4027(7) -0.13427(16) 0.7726(3) 0.0486(16) Uani 1 1 d . . .
H2A H 0.3564 -0.1240 0.7383 0.058 Uiso 1 1 calc R . .
H2B H 0.4952 -0.1362 0.7787 0.058 Uiso 1 1 calc R . .
C1 C -0.0678(8) -0.19113(19) 0.7397(3) 0.0408(17) Uani 1 1 d . . .
C2 C -0.1877(9) -0.2026(2) 0.6972(4) 0.058(2) Uani 1 1 d . . .
H2 H -0.2423 -0.1894 0.6661 0.070 Uiso 1 1 calc R . .
C3 C -0.2287(11) -0.2327(2) 0.6994(4) 0.070(3) Uani 1 1 d . . .
H3 H -0.3093 -0.2408 0.6688 0.085 Uiso 1 1 calc R . .
C4 C -0.1543(10) -0.2516(2) 0.7457(5) 0.067(3) Uani 1 1 d . . .
H4 H -0.1843 -0.2724 0.7482 0.080 Uiso 1 1 calc R . .
C5 C -0.0334(9) -0.2394(2) 0.7892(4) 0.056(2) Uani 1 1 d . . .
H5 H 0.0195 -0.2524 0.8210 0.068 Uiso 1 1 calc R . .
C6 C 0.0090(7) -0.2107(2) 0.7872(3) 0.0434(19) Uani 1 1 d . . .
C7 C 0.1911(9) -0.2125(3) 0.8836(4) 0.063(3) Uani 1 1 d . . .
H7A H 0.1230 -0.2149 0.9012 0.076 Uiso 1 1 calc R . .
H7B H 0.2209 -0.2338 0.8771 0.076 Uiso 1 1 calc R . .
C8 C 0.3099(8) -0.1948(3) 0.9209(4) 0.058(2) Uani 1 1 d . . .
H8A H 0.3391 -0.2018 0.9613 0.069 Uiso 1 1 calc R . .
H8B H 0.2868 -0.1721 0.9187 0.069 Uiso 1 1 calc R . .
C9 C 0.5507(8) -0.1878(2) 0.9386(4) 0.060(2) Uani 1 1 d . . .
H9A H 0.5723 -0.1945 0.9786 0.072 Uiso 1 1 calc R . .
H9B H 0.5452 -0.1645 0.9374 0.072 Uiso 1 1 calc R . .
C10 C 0.6610(10) -0.1976(3) 0.9230(4) 0.069(3) Uani 1 1 d . . .
H10A H 0.6709 -0.2208 0.9262 0.083 Uiso 1 1 calc R . .
H10B H 0.7502 -0.1881 0.9495 0.083 Uiso 1 1 calc R . .
C11 C 0.7413(8) -0.19528(18) 0.8489(4) 0.051(2) Uani 1 1 d . . .
C12 C 0.8380(8) -0.16766(19) 0.8581(4) 0.0473(18) Uani 1 1 d . . .
H12A H 0.8681 -0.1595 0.8979 0.057 Uiso 1 1 calc R . .
H12B H 0.9220 -0.1740 0.8521 0.057 Uiso 1 1 calc R . .
C13 C 0.8313(8) -0.11633(19) 0.8205(4) 0.0465(19) Uani 1 1 d . . .
C14 C 0.9650(9) -0.11027(19) 0.8606(4) 0.055(2) Uani 1 1 d . . .
H14 H 1.0126 -0.1252 0.8897 0.066 Uiso 1 1 calc R . .
C15 C 1.0295(9) -0.0819(2) 0.8578(4) 0.056(2) Uani 1 1 d . . .
H15 H 1.1226 -0.0777 0.8842 0.067 Uiso 1 1 calc R . .
C16 C 0.9546(8) -0.05918(18) 0.8152(4) 0.0453(18) Uani 1 1 d . . .
C17 C 0.8216(9) -0.0663(2) 0.7739(4) 0.055(2) Uani 1 1 d . . .
H17 H 0.7732 -0.0517 0.7442 0.066 Uiso 1 1 calc R . .
C18 C 0.7608(8) -0.09474(18) 0.7767(4) 0.0457(19) Uani 1 1 d . . .
C19 C 0.5629(9) -0.0852(2) 0.6864(4) 0.0507(19) Uani 1 1 d . . .
H19A H 0.5313 -0.0651 0.6967 0.061 Uiso 1 1 calc R . .
H19B H 0.6294 -0.0804 0.6687 0.061 Uiso 1 1 calc R . .
C20 C 0.4443(7) -0.1024(2) 0.6461(3) 0.0455(19) Uani 1 1 d . . .
H20A H 0.4142 -0.0930 0.6073 0.055 Uiso 1 1 calc R . .
H20B H 0.4716 -0.1245 0.6438 0.055 Uiso 1 1 calc R . .
C21 C 0.2112(8) -0.1171(2) 0.6236(4) 0.0507(19) Uani 1 1 d . . .
H21A H 0.2226 -0.1402 0.6277 0.061 Uiso 1 1 calc R . .
H21B H 0.1954 -0.1112 0.5838 0.061 Uiso 1 1 calc R . .
C22 C 0.0876(8) -0.1066(2) 0.6366(4) 0.055(2) Uani 1 1 d . . .
H22A H 0.0736 -0.0836 0.6307 0.065 Uiso 1 1 calc R . .
H22B H 0.0014 -0.1173 0.6105 0.065 Uiso 1 1 calc R . .
C23 C -0.0056(7) -0.11182(19) 0.7068(3) 0.0448(18) Uani 1 1 d . . .
H23A H -0.0648 -0.0945 0.6834 0.054 Uiso 1 1 calc R . .
H23B H 0.0252 -0.1058 0.7477 0.054 Uiso 1 1 calc R . .
C24 C -0.0926(7) -0.1406(2) 0.6964(4) 0.0480(19) Uani 1 1 d . . .
H24A H -0.1844 -0.1357 0.6971 0.058 Uiso 1 1 calc R . .
H24B H -0.1079 -0.1501 0.6588 0.058 Uiso 1 1 calc R . .
C25 C 1.0236(12) -0.0281(3) 0.8161(6) 0.079(3) Uani 1 1 d . . .
C26 C 1.0059(9) 0.0206(2) 0.7748(4) 0.054(2) Uani 1 1 d . . .
C27 C 1.0365(10) 0.0253(2) 0.7304(5) 0.069(3) Uani 1 1 d . . .
H27 H 1.0181 0.0096 0.7017 0.083 Uiso 1 1 calc R . .
C28 C 1.1003(10) 0.0556(2) 0.7260(5) 0.061(2) Uani 1 1 d . . .
H28 H 1.1333 0.0585 0.6966 0.074 Uiso 1 1 calc R . .
C29 C 1.1118(7) 0.07855(19) 0.7625(4) 0.0465(19) Uani 1 1 d . . .
C30 C 1.0788(11) 0.0734(2) 0.8094(5) 0.068(3) Uani 1 1 d . . .
H30 H 1.0940 0.0893 0.8375 0.081 Uiso 1 1 calc R . .
C31 C 1.0219(9) 0.0438(2) 0.8144(5) 0.059(2) Uani 1 1 d . . .
H31 H 0.9948 0.0401 0.8453 0.071 Uiso 1 1 calc R . .
C32 C 1.1741(8) 0.10934(18) 0.7567(3) 0.0450(18) Uani 1 1 d . . .
H32A H 1.2560 0.1056 0.7474 0.054 Uiso 1 1 calc R . .
H32B H 1.2061 0.1209 0.7935 0.054 Uiso 1 1 calc R . .
C33 C 1.1243(8) 0.15953(18) 0.7017(3) 0.0466(19) Uani 1 1 d . . .
H33A H 1.2160 0.1559 0.7000 0.056 Uiso 1 1 calc R . .
H33B H 1.1400 0.1730 0.7356 0.056 Uiso 1 1 calc R . .
C34 C 1.0298(7) 0.1765(2) 0.6481(4) 0.049(2) Uani 1 1 d . . .
C35 C 1.0888(11) 0.1958(3) 0.6197(4) 0.071(3) Uani 1 1 d . . .
H35 H 1.1876 0.1978 0.6346 0.086 Uiso 1 1 calc R . .
C36 C 1.0060(18) 0.2127(3) 0.5691(7) 0.107(5) Uani 1 1 d . . .
H36 H 1.0464 0.2238 0.5471 0.129 Uiso 1 1 calc R . .
C37 C 0.8616(11) 0.2121(3) 0.5534(5) 0.077(3) Uani 1 1 d . . .
H37 H 0.8043 0.2257 0.5235 0.092 Uiso 1 1 calc R . .
C38 C 0.8024(9) 0.1939(2) 0.5778(4) 0.058(2) Uani 1 1 d . . .
H38 H 0.7035 0.1919 0.5618 0.070 Uiso 1 1 calc R . .
C39 C 0.8856(8) 0.17669(19) 0.6289(4) 0.0462(18) Uani 1 1 d . . .
H39 H 0.8419 0.1655 0.6494 0.055 Uiso 1 1 calc R . .
C40 C 1.4972(8) 0.2013(2) 0.7292(3) 0.048(2) Uani 1 1 d . . .
C41 C 1.5445(9) 0.2305(2) 0.7298(4) 0.056(2) Uani 1 1 d . . .
H41 H 1.5590 0.2433 0.7623 0.067 Uiso 1 1 calc R . .
C42 C 1.5731(11) 0.2427(2) 0.6864(5) 0.067(3) Uani 1 1 d . . .
H42 H 1.6042 0.2638 0.6879 0.080 Uiso 1 1 calc R . .
C43 C 1.5564(11) 0.2243(2) 0.6421(5) 0.068(3) Uani 1 1 d . . .
H43 H 1.5777 0.2329 0.6121 0.081 Uiso 1 1 calc R . .
C44 C 1.5099(9) 0.1937(2) 0.6367(4) 0.052(2) Uani 1 1 d . . .
H44 H 1.5005 0.1813 0.6043 0.063 Uiso 1 1 calc R . .
C45 C 1.4778(7) 0.18170(18) 0.6801(3) 0.0400(17) Uani 1 1 d . . .
C46 C 1.4236(8) 0.13046(18) 0.6371(3) 0.0439(17) Uani 1 1 d . . .
H46A H 1.5183 0.1258 0.6392 0.053 Uiso 1 1 calc R . .
H46B H 1.3679 0.1400 0.5991 0.053 Uiso 1 1 calc R . .
C47 C 1.3556(8) 0.1008(2) 0.6443(4) 0.053(2) Uani 1 1 d . . .
H47A H 1.3673 0.0845 0.6189 0.063 Uiso 1 1 calc R . .
H47B H 1.4042 0.0935 0.6845 0.063 Uiso 1 1 calc R . .
C48 C 1.1284(8) 0.0978(2) 0.5727(4) 0.052(2) Uani 1 1 d . . .
H48A H 1.1278 0.0749 0.5653 0.062 Uiso 1 1 calc R . .
H48B H 1.1678 0.1088 0.5483 0.062 Uiso 1 1 calc R . .
C49 C 0.9814(8) 0.1093(2) 0.5586(4) 0.053(2) Uani 1 1 d . . .
H49A H 0.9810 0.1325 0.5615 0.063 Uiso 1 1 calc R . .
H49B H 0.9198 0.1033 0.5188 0.063 Uiso 1 1 calc R . .
C50 C 0.7807(7) 0.0955(2) 0.5771(3) 0.049(2) Uani 1 1 d . . .
H50A H 0.7397 0.0860 0.5383 0.059 Uiso 1 1 calc R . .
H50B H 0.7462 0.1174 0.5742 0.059 Uiso 1 1 calc R . .
C51 C 0.7352(9) 0.0772(2) 0.6167(4) 0.059(2) Uani 1 1 d . . .
H51A H 0.6331 0.0734 0.5989 0.071 Uiso 1 1 calc R . .
H51B H 0.7842 0.0567 0.6268 0.071 Uiso 1 1 calc R . .
C52 C 0.7309(7) 0.08546(18) 0.7085(3) 0.0401(17) Uani 1 1 d . . .
C53 C 0.6775(7) 0.05579(18) 0.7098(3) 0.0422(17) Uani 1 1 d . . .
H53 H 0.6640 0.0416 0.6792 0.051 Uiso 1 1 calc R . .
C54 C 0.6430(8) 0.04622(18) 0.7546(4) 0.0473(19) Uani 1 1 d . . .
C55 C 0.6475(9) 0.0687(2) 0.7948(4) 0.059(2) Uani 1 1 d . . .
H55 H 0.6118 0.0636 0.8227 0.070 Uiso 1 1 calc R . .
C56 C 0.7028(8) 0.0986(2) 0.7954(4) 0.050(2) Uani 1 1 d . . .
H56 H 0.7113 0.1130 0.8252 0.060 Uiso 1 1 calc R . .
C57 C 0.7447(8) 0.10707(16) 0.7533(4) 0.0449(19) Uani 1 1 d . . .
C58 C 0.8076(9) 0.15749(17) 0.7920(4) 0.051(2) Uani 1 1 d . . .
H58A H 0.8561 0.1490 0.8315 0.062 Uiso 1 1 calc R A .
H58B H 0.7114 0.1635 0.7862 0.062 Uiso 1 1 calc R . .
C59 C 0.8880(8) 0.18673(18) 0.7833(4) 0.051(2) Uani 1 1 d . A .
H59A H 0.8469 0.1932 0.7424 0.061 Uiso 1 1 calc R . .
H59B H 0.8798 0.2046 0.8068 0.061 Uiso 1 1 calc R . .
C60 C 1.1152(15) 0.1806(5) 0.8600(7) 0.0566(19) Uani 0.627(10) 1 d PU A 1
H60A H 1.0803 0.1648 0.8796 0.068 Uiso 0.627(10) 1 calc PR A 1
H60B H 1.1005 0.2016 0.8734 0.068 Uiso 0.627(10) 1 calc PR A 1
C61 C 1.2633(16) 0.1759(5) 0.8785(7) 0.0580(19) Uani 0.627(10) 1 d PU A 1
H61A H 1.3118 0.1842 0.9180 0.070 Uiso 0.627(10) 1 calc PR A 1
H61B H 1.2824 0.1530 0.8798 0.070 Uiso 0.627(10) 1 calc PR A 1
C62 C 1.456(3) 0.1855(8) 0.8612(14) 0.061(7) Uani 0.627(10) 1 d P A 1
H62A H 1.4747 0.1627 0.8598 0.073 Uiso 0.627(10) 1 calc PR A 1
H62B H 1.5041 0.1928 0.9015 0.073 Uiso 0.627(10) 1 calc PR A 1
C63 C 1.5037(9) 0.2030(3) 0.8238(4) 0.078(4) Uani 1 1 d . . .
H63A H 1.6066 0.2053 0.8422 0.094 Uiso 0.627(10) 1 calc PR A 1
H63B H 1.4619 0.2243 0.8171 0.094 Uiso 0.627(10) 1 calc PR A 1
H63C H 1.4437 0.2215 0.8210 0.094 Uiso 0.373(10) 1 calc PR A 2
H63D H 1.6032 0.2094 0.8402 0.094 Uiso 0.373(10) 1 calc PR A 2
C64 C 0.5877(9) 0.0146(2) 0.7516(6) 0.066(3) Uani 1 1 d . . .
C65 C 0.5201(11) -0.0208(2) 0.8054(5) 0.066(3) Uani 1 1 d . . .
C66 C 0.3788(10) -0.0300(2) 0.7751(4) 0.068(3) Uani 1 1 d . . .
H66 H 0.3114 -0.0156 0.7509 0.082 Uiso 1 1 calc R . .
C67 C 0.3422(11) -0.0595(3) 0.7814(5) 0.076(3) Uani 1 1 d . . .
H67 H 0.2487 -0.0659 0.7590 0.092 Uiso 1 1 calc R . .
C68 C 0.4354(9) -0.0822(2) 0.8197(4) 0.056(2) Uani 1 1 d . . .
C69 C 0.5752(10) -0.0718(3) 0.8483(4) 0.067(3) Uani 1 1 d . . .
H69 H 0.6450 -0.0860 0.8721 0.080 Uiso 1 1 calc R . .
C70 C 0.6097(10) -0.0418(2) 0.8420(5) 0.064(2) Uani 1 1 d . . .
H70 H 0.7024 -0.0350 0.8647 0.076 Uiso 1 1 calc R . .
C71 C 0.3903(10) -0.1150(2) 0.8228(4) 0.056(2) Uani 1 1 d . . .
H71A H 0.2925 -0.1153 0.8192 0.067 Uiso 1 1 calc R . .
H71B H 0.4504 -0.1245 0.8603 0.067 Uiso 1 1 calc R . .
C72 C 0.3407(8) -0.16603(17) 0.7702(3) 0.0453(19) Uani 1 1 d . . .
H72A H 0.2454 -0.1637 0.7690 0.054 Uiso 1 1 calc R . .
H72B H 0.3977 -0.1778 0.8055 0.054 Uiso 1 1 calc R . .
C73 C 0.3331(7) -0.18423(17) 0.7189(4) 0.0443(18) Uani 1 1 d . . .
C74 C 0.2144(8) -0.2034(2) 0.6883(4) 0.052(2) Uani 1 1 d . . .
H74 H 0.1405 -0.2046 0.7008 0.062 Uiso 1 1 calc R . .
C75 C 0.2062(10) -0.2194(2) 0.6427(4) 0.065(3) Uani 1 1 d . . .
H75 H 0.1245 -0.2315 0.6228 0.078 Uiso 1 1 calc R . .
C76 C 0.3131(9) -0.2196(3) 0.6219(4) 0.074(3) Uani 1 1 d . . .
H76 H 0.3066 -0.2323 0.5902 0.089 Uiso 1 1 calc R . .
C77 C 0.4270(9) -0.2004(2) 0.6498(4) 0.053(2) Uani 1 1 d . . .
H77 H 0.4982 -0.1991 0.6357 0.063 Uiso 1 1 calc R . .
C78 C 0.4400(8) -0.1833(2) 0.6966(4) 0.051(2) Uani 1 1 d . . .
H78 H 0.5204 -0.1706 0.7151 0.062 Uiso 1 1 calc R . .
C62A C 1.473(6) 0.1735(15) 0.859(3) 0.061(7) Uani 0.373(10) 1 d P A 2
H62C H 1.5165 0.1545 0.8510 0.073 Uiso 0.373(10) 1 calc PR A 2
H62D H 1.5233 0.1780 0.9006 0.073 Uiso 0.373(10) 1 calc PR A 2
O17A O 1.3260(14) 0.1646(5) 0.8496(7) 0.0598(17) Uani 0.373(10) 1 d PU A 2
C61A C 1.260(3) 0.1892(8) 0.8786(13) 0.0580(19) Uani 0.373(10) 1 d PU A 2
H61C H 1.2901 0.1828 0.9192 0.070 Uiso 0.373(10) 1 calc PR A 2
H61D H 1.3051 0.2098 0.8789 0.070 Uiso 0.373(10) 1 calc PR A 2
C60A C 1.104(3) 0.1952(8) 0.8555(12) 0.0566(19) Uani 0.373(10) 1 d PU A 2
H60C H 1.0680 0.1878 0.8837 0.068 Uiso 0.373(10) 1 calc PR A 2
H60D H 1.0863 0.2181 0.8497 0.068 Uiso 0.373(10) 1 calc PR A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 F6 1.584(6) . ?
P1 F1 1.596(6) . ?
P1 F3 1.605(6) . ?
P1 F5 1.612(5) . ?
P1 F4 1.614(5) . ?
P1 F2 1.616(5) . ?
P2 F9 1.559(5) . ?
P2 F7 1.562(6) . ?
P2 F12 1.578(6) . ?
P2 F11 1.588(6) . ?
P2 F10 1.602(6) . ?
P2 F8 1.636(7) . ?
O1 C6 1.419(9) . ?
O1 C7 1.450(10) . ?
O2 C9 1.414(10) . ?
O2 C8 1.436(11) . ?
O3 C11 1.390(11) . ?
O3 C10 1.467(11) . ?
O4 C13 1.357(10) . ?
O4 C12 1.455(10) . ?
O5 C18 1.373(9) . ?
O5 C19 1.474(9) . ?
O6 C20 1.405(10) . ?
O6 C21 1.426(10) . ?
O7 C22 1.406(11) . ?
O7 C23 1.440(10) . ?
O8 C1 1.380(10) . ?
O8 C24 1.434(9) . ?
O9 C25 1.264(14) . ?
O10 C25 1.314(14) . ?
O10 C26 1.360(11) . ?
O11 C45 1.367(10) . ?
O11 C46 1.421(9) . ?
O12 C48 1.414(10) . ?
O12 C47 1.428(10) . ?
O13 C49 1.424(11) . ?
O13 C50 1.438(9) . ?
O14 C52 1.388(10) . ?
O14 C51 1.452(10) . ?
O15 C57 1.339(9) . ?
O15 C58 1.418(10) . ?
O16 C60 1.414(17) . ?
O16 C59 1.432(10) . ?
O16 C60A 1.48(3) . ?
O17 C62 1.32(3) . ?
O17 C61 1.43(2) . ?
O18 C40 1.355(11) . ?
O18 C63 1.462(11) . ?
O19 C64 1.181(13) . ?
O20 C65 1.337(12) . ?
O20 C64 1.404(14) . ?
N1 C33 1.479(10) . ?
N1 C32 1.533(9) . ?
N1 H1A 0.9200 . ?
N1 H1B 0.9200 . ?
N2 C72 1.487(11) . ?
N2 C71 1.564(11) . ?
N2 H2A 0.9200 . ?
N2 H2B 0.9200 . ?
C1 C2 1.371(12) . ?
C1 C6 1.416(11) . ?
C2 C3 1.358(14) . ?
C2 H2 0.9500 . ?
C3 C4 1.377(13) . ?
C3 H3 0.9500 . ?
C4 C5 1.399(13) . ?
C4 H4 0.9500 . ?
C5 C6 1.306(12) . ?
C5 H5 0.9500 . ?
C7 C8 1.435(15) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.428(15) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.504(12) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.381(12) . ?
C13 C18 1.400(12) . ?
C14 C15 1.399(13) . ?
C14 H14 0.9500 . ?
C15 C16 1.424(12) . ?
C15 H15 0.9500 . ?
C16 C17 1.396(12) . ?
C16 C25 1.501(13) . ?
C17 C18 1.381(12) . ?
C17 H17 0.9500 . ?
C19 C20 1.448(12) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.525(13) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.482(12) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C26 C27 1.306(16) . ?
C26 C31 1.372(14) . ?
C27 C28 1.473(15) . ?
C27 H27 0.9500 . ?
C28 C29 1.319(13) . ?
C28 H28 0.9500 . ?
C29 C30 1.387(14) . ?
C29 C32 1.495(12) . ?
C30 C31 1.419(14) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.506(11) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C39 1.385(11) . ?
C34 C35 1.392(15) . ?
C35 C36 1.421(17) . ?
C35 H35 0.9500 . ?
C36 C37 1.398(19) . ?
C36 H36 0.9500 . ?
C37 C38 1.295(16) . ?
C37 H37 0.9500 . ?
C38 C39 1.437(12) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
C40 C41 1.332(13) . ?
C40 C45 1.444(11) . ?
C41 C42 1.358(15) . ?
C41 H41 0.9500 . ?
C42 C43 1.323(15) . ?
C42 H42 0.9500 . ?
C43 C44 1.378(14) . ?
C43 H43 0.9500 . ?
C44 C45 1.375(12) . ?
C44 H44 0.9500 . ?
C46 C47 1.493(12) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 C49 1.512(12) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 C51 1.494(14) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 C53 1.385(11) . ?
C52 C57 1.424(12) . ?
C53 C54 1.387(12) . ?
C53 H53 0.9500 . ?
C54 C55 1.387(13) . ?
C54 C64 1.454(13) . ?
C55 C56 1.393(13) . ?
C55 H55 0.9500 . ?
C56 C57 1.362(13) . ?
C56 H56 0.9500 . ?
C58 C59 1.565(12) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 C61 1.44(2) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 C63 1.45(5) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 C62A 1.65(9) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C63 H63C 0.9900 . ?
C63 H63D 0.9900 . ?
C65 C70 1.354(15) . ?
C65 C66 1.418(14) . ?
C66 C67 1.338(15) . ?
C66 H66 0.9500 . ?
C67 C68 1.435(15) . ?
C67 H67 0.9500 . ?
C68 C69 1.415(13) . ?
C68 C71 1.486(13) . ?
C69 C70 1.354(15) . ?
C69 H69 0.9500 . ?
C70 H70 0.9500 . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C72 C73 1.490(12) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C73 C74 1.424(12) . ?
C73 C78 1.445(13) . ?
C74 C75 1.316(13) . ?
C74 H74 0.9500 . ?
C75 C76 1.419(16) . ?
C75 H75 0.9500 . ?
C76 C77 1.379(14) . ?
C76 H76 0.9500 . ?
C77 C78 1.355(13) . ?
C77 H77 0.9500 . ?
C78 H78 0.9500 . ?
C62A O17A 1.50(7) . ?
C62A H62C 0.9900 . ?
C62A H62D 0.9900 . ?
O17A C61A 1.59(4) . ?
C61A C60A 1.51(4) . ?
C61A H61C 0.9900 . ?
C61A H61D 0.9900 . ?
C60A H60C 0.9900 . ?
C60A H60D 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
F6 P1 F1 90.3(3) . . ?
F6 P1 F3 91.9(4) . . ?
F1 P1 F3 177.9(4) . . ?
F6 P1 F5 177.8(4) . . ?
F1 P1 F5 88.0(3) . . ?
F3 P1 F5 89.9(4) . . ?
F6 P1 F4 88.8(3) . . ?
F1 P1 F4 91.3(3) . . ?
F3 P1 F4 88.8(3) . . ?
F5 P1 F4 89.9(3) . . ?
F6 P1 F2 92.0(3) . . ?
F1 P1 F2 89.4(3) . . ?
F3 P1 F2 90.5(3) . . ?
F5 P1 F2 89.3(3) . . ?
F4 P1 F2 179.0(3) . . ?
F9 P2 F7 176.6(4) . . ?
F9 P2 F12 92.6(4) . . ?
F7 P2 F12 90.0(3) . . ?
F9 P2 F11 86.3(4) . . ?
F7 P2 F11 91.2(4) . . ?
F12 P2 F11 178.2(4) . . ?
F9 P2 F10 91.1(4) . . ?
F7 P2 F10 91.0(4) . . ?
F12 P2 F10 91.3(3) . . ?
F11 P2 F10 87.4(3) . . ?
F9 P2 F8 88.3(4) . . ?
F7 P2 F8 89.6(4) . . ?
F12 P2 F8 88.0(3) . . ?
F11 P2 F8 93.3(4) . . ?
F10 P2 F8 179.1(4) . . ?
C6 O1 C7 115.2(7) . . ?
C9 O2 C8 114.2(7) . . ?
C11 O3 C10 111.0(6) . . ?
C13 O4 C12 115.0(6) . . ?
C18 O5 C19 116.7(6) . . ?
C20 O6 C21 112.4(6) . . ?
C22 O7 C23 112.5(5) . . ?
C1 O8 C24 115.5(6) . . ?
C25 O10 C26 118.1(7) . . ?
C45 O11 C46 118.8(6) . . ?
C48 O12 C47 110.9(6) . . ?
C49 O13 C50 114.2(6) . . ?
C52 O14 C51 113.7(6) . . ?
C57 O15 C58 116.0(7) . . ?
C60 O16 C59 115.1(9) . . ?
C60 O16 C60A 25.3(13) . . ?
C59 O16 C60A 104.1(12) . . ?
C62 O17 C61 111(2) . . ?
C40 O18 C63 115.3(8) . . ?
C65 O20 C64 116.3(8) . . ?
C33 N1 C32 111.3(5) . . ?
C33 N1 H1A 109.4 . . ?
C32 N1 H1A 109.4 . . ?
C33 N1 H1B 109.4 . . ?
C32 N1 H1B 109.4 . . ?
H1A N1 H1B 108.0 . . ?
C72 N2 C71 109.2(6) . . ?
C72 N2 H2A 109.8 . . ?
C71 N2 H2A 109.8 . . ?
C72 N2 H2B 109.8 . . ?
C71 N2 H2B 109.8 . . ?
H2A N2 H2B 108.3 . . ?
C2 C1 O8 126.5(7) . . ?
C2 C1 C6 119.0(7) . . ?
O8 C1 C6 114.4(6) . . ?
C3 C2 C1 120.4(8) . . ?
C3 C2 H2 119.8 . . ?
C1 C2 H2 119.8 . . ?
C2 C3 C4 120.3(8) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 H3 119.8 . . ?
C3 C4 C5 118.4(8) . . ?
C3 C4 H4 120.8 . . ?
C5 C4 H4 120.8 . . ?
C6 C5 C4 121.9(8) . . ?
C6 C5 H5 119.1 . . ?
C4 C5 H5 119.0 . . ?
C5 C6 C1 119.7(7) . . ?
C5 C6 O1 126.3(7) . . ?
C1 C6 O1 113.9(7) . . ?
C8 C7 O1 108.2(8) . . ?
C8 C7 H7A 110.1 . . ?
O1 C7 H7A 110.1 . . ?
C8 C7 H7B 110.1 . . ?
O1 C7 H7B 110.1 . . ?
H7A C7 H7B 108.4 . . ?
C7 C8 O2 106.7(8) . . ?
C7 C8 H8A 110.4 . . ?
O2 C8 H8A 110.4 . . ?
C7 C8 H8B 110.4 . . ?
O2 C8 H8B 110.4 . . ?
H8A C8 H8B 108.6 . . ?
O2 C9 C10 112.5(9) . . ?
O2 C9 H9A 109.1 . . ?
C10 C9 H9A 109.1 . . ?
O2 C9 H9B 109.1 . . ?
C10 C9 H9B 109.1 . . ?
H9A C9 H9B 107.8 . . ?
C9 C10 O3 110.0(8) . . ?
C9 C10 H10A 109.7 . . ?
O3 C10 H10A 109.7 . . ?
C9 C10 H10B 109.7 . . ?
O3 C10 H10B 109.7 . . ?
H10A C10 H10B 108.2 . . ?
O3 C11 C12 111.3(7) . . ?
O4 C12 C11 107.0(6) . . ?
O4 C12 H12A 110.3 . . ?
C11 C12 H12A 110.3 . . ?
O4 C12 H12B 110.3 . . ?
C11 C12 H12B 110.3 . . ?
H12A C12 H12B 108.6 . . ?
O4 C13 C14 124.8(7) . . ?
O4 C13 C18 114.1(7) . . ?
C14 C13 C18 121.0(7) . . ?
C13 C14 C15 119.3(7) . . ?
C13 C14 H14 120.4 . . ?
C15 C14 H14 120.4 . . ?
C14 C15 C16 119.6(7) . . ?
C14 C15 H15 120.2 . . ?
C16 C15 H15 120.2 . . ?
C17 C16 C15 120.0(7) . . ?
C17 C16 C25 121.9(8) . . ?
C15 C16 C25 118.1(8) . . ?
C18 C17 C16 119.4(8) . . ?
C18 C17 H17 120.3 . . ?
C16 C17 H17 120.3 . . ?
O5 C18 C17 124.9(7) . . ?
O5 C18 C13 114.5(6) . . ?
C17 C18 C13 120.6(7) . . ?
C20 C19 O5 108.6(6) . . ?
C20 C19 H19A 110.0 . . ?
O5 C19 H19A 110.0 . . ?
C20 C19 H19B 110.0 . . ?
O5 C19 H19B 110.0 . . ?
H19A C19 H19B 108.3 . . ?
O6 C20 C19 110.4(7) . . ?
O6 C20 H20A 109.6 . . ?
C19 C20 H20A 109.6 . . ?
O6 C20 H20B 109.6 . . ?
C19 C20 H20B 109.6 . . ?
H20A C20 H20B 108.1 . . ?
O6 C21 C22 107.7(7) . . ?
O6 C21 H21A 110.2 . . ?
C22 C21 H21A 110.2 . . ?
O6 C21 H21B 110.2 . . ?
C22 C21 H21B 110.2 . . ?
H21A C21 H21B 108.5 . . ?
O7 C22 C21 108.4(6) . . ?
O7 C22 H22A 110.0 . . ?
C21 C22 H22A 110.0 . . ?
O7 C22 H22B 110.0 . . ?
C21 C22 H22B 110.0 . . ?
H22A C22 H22B 108.4 . . ?
O7 C23 C24 115.9(7) . . ?
O7 C23 H23A 108.3 . . ?
C24 C23 H23A 108.3 . . ?
O7 C23 H23B 108.3 . . ?
C24 C23 H23B 108.3 . . ?
H23A C23 H23B 107.4 . . ?
O8 C24 C23 104.5(6) . . ?
O8 C24 H24A 110.9 . . ?
C23 C24 H24A 110.9 . . ?
O8 C24 H24B 110.9 . . ?
C23 C24 H24B 110.8 . . ?
H24A C24 H24B 108.9 . . ?
O9 C25 O10 121.4(9) . . ?
O9 C25 C16 122.8(10) . . ?
O10 C25 C16 115.5(9) . . ?
C27 C26 O10 117.4(9) . . ?
C27 C26 C31 121.7(9) . . ?
O10 C26 C31 120.7(9) . . ?
C26 C27 C28 118.4(10) . . ?
C26 C27 H27 120.8 . . ?
C28 C27 H27 120.8 . . ?
C29 C28 C27 120.5(10) . . ?
C29 C28 H28 119.7 . . ?
C27 C28 H28 119.7 . . ?
C28 C29 C30 120.3(9) . . ?
C28 C29 C32 119.9(8) . . ?
C30 C29 C32 119.5(8) . . ?
C29 C30 C31 118.5(9) . . ?
C29 C30 H30 120.8 . . ?
C31 C30 H30 120.8 . . ?
C26 C31 C30 120.1(10) . . ?
C26 C31 H31 120.0 . . ?
C30 C31 H31 120.0 . . ?
C29 C32 N1 110.0(6) . . ?
C29 C32 H32A 109.7 . . ?
N1 C32 H32A 109.7 . . ?
C29 C32 H32B 109.7 . . ?
N1 C32 H32B 109.7 . . ?
H32A C32 H32B 108.2 . . ?
N1 C33 C34 112.2(6) . . ?
N1 C33 H33A 109.2 . . ?
C34 C33 H33A 109.2 . . ?
N1 C33 H33B 109.2 . . ?
C34 C33 H33B 109.2 . . ?
H33A C33 H33B 107.9 . . ?
C39 C34 C35 117.6(8) . . ?
C39 C34 C33 123.0(7) . . ?
C35 C34 C33 119.1(7) . . ?
C34 C35 C36 122.1(11) . . ?
C34 C35 H35 119.0 . . ?
C36 C35 H35 119.0 . . ?
C37 C36 C35 116.2(12) . . ?
C37 C36 H36 121.9 . . ?
C35 C36 H36 121.9 . . ?
C38 C37 C36 123.1(10) . . ?
C38 C37 H37 118.5 . . ?
C36 C37 H37 118.4 . . ?
C37 C38 C39 120.3(8) . . ?
C37 C38 H38 119.9 . . ?
C39 C38 H38 119.9 . . ?
C34 C39 C38 119.8(8) . . ?
C34 C39 H39 120.1 . . ?
C38 C39 H39 120.1 . . ?
C41 C40 O18 129.1(8) . . ?
C41 C40 C45 117.9(8) . . ?
O18 C40 C45 113.0(7) . . ?
C40 C41 C42 123.3(8) . . ?
C40 C41 H41 118.4 . . ?
C42 C41 H41 118.4 . . ?
C43 C42 C41 118.1(9) . . ?
C43 C42 H42 120.9 . . ?
C41 C42 H42 120.9 . . ?
C42 C43 C44 124.1(10) . . ?
C42 C43 H43 117.9 . . ?
C44 C43 H43 117.9 . . ?
C43 C44 C45 117.5(8) . . ?
C43 C44 H44 121.3 . . ?
C45 C44 H44 121.3 . . ?
C44 C45 O11 124.6(7) . . ?
C44 C45 C40 119.1(7) . . ?
O11 C45 C40 116.3(7) . . ?
O11 C46 C47 108.5(7) . . ?
O11 C46 H46A 110.0 . . ?
C47 C46 H46A 110.0 . . ?
O11 C46 H46B 110.0 . . ?
C47 C46 H46B 110.0 . . ?
H46A C46 H46B 108.4 . . ?
O12 C47 C46 113.8(7) . . ?
O12 C47 H47A 108.8 . . ?
C46 C47 H47A 108.8 . . ?
O12 C47 H47B 108.8 . . ?
C46 C47 H47B 108.8 . . ?
H47A C47 H47B 107.7 . . ?
O12 C48 C49 108.1(7) . . ?
O12 C48 H48A 110.1 . . ?
C49 C48 H48A 110.1 . . ?
O12 C48 H48B 110.1 . . ?
C49 C48 H48B 110.1 . . ?
H48A C48 H48B 108.4 . . ?
O13 C49 C48 109.7(7) . . ?
O13 C49 H49A 109.7 . . ?
C48 C49 H49A 109.7 . . ?
O13 C49 H49B 109.7 . . ?
C48 C49 H49B 109.7 . . ?
H49A C49 H49B 108.2 . . ?
O13 C50 C51 110.9(7) . . ?
O13 C50 H50A 109.4 . . ?
C51 C50 H50A 109.4 . . ?
O13 C50 H50B 109.5 . . ?
C51 C50 H50B 109.5 . . ?
H50A C50 H50B 108.0 . . ?
O14 C51 C50 104.1(7) . . ?
O14 C51 H51A 110.9 . . ?
C50 C51 H51A 110.9 . . ?
O14 C51 H51B 110.9 . . ?
C50 C51 H51B 110.9 . . ?
H51A C51 H51B 109.0 . . ?
O14 C52 C53 126.9(7) . . ?
O14 C52 C57 114.5(6) . . ?
C53 C52 C57 118.6(7) . . ?
C52 C53 C54 121.9(8) . . ?
C52 C53 H53 119.0 . . ?
C54 C53 H53 119.0 . . ?
C55 C54 C53 117.5(7) . . ?
C55 C54 C64 124.7(9) . . ?
C53 C54 C64 117.3(9) . . ?
C54 C55 C56 121.8(9) . . ?
C54 C55 H55 119.1 . . ?
C56 C55 H55 119.1 . . ?
C57 C56 C55 119.8(8) . . ?
C57 C56 H56 120.1 . . ?
C55 C56 H56 120.1 . . ?
O15 C57 C56 124.8(8) . . ?
O15 C57 C52 115.2(8) . . ?
C56 C57 C52 120.0(7) . . ?
O15 C58 C59 107.1(7) . . ?
O15 C58 H58A 110.3 . . ?
C59 C58 H58A 110.3 . . ?
O15 C58 H58B 110.3 . . ?
C59 C58 H58B 110.3 . . ?
H58A C58 H58B 108.6 . . ?
O16 C59 C58 109.0(6) . . ?
O16 C59 H59A 109.9 . . ?
C58 C59 H59A 109.9 . . ?
O16 C59 H59B 109.9 . . ?
C58 C59 H59B 109.9 . . ?
H59A C59 H59B 108.3 . . ?
O16 C60 C61 117.1(13) . . ?
O16 C60 H60A 108.0 . . ?
C61 C60 H60A 108.0 . . ?
O16 C60 H60B 108.0 . . ?
C61 C60 H60B 108.0 . . ?
H60A C60 H60B 107.3 . . ?
O17 C61 C60 113.6(14) . . ?
O17 C61 H61A 108.8 . . ?
C60 C61 H61A 108.8 . . ?
O17 C61 H61B 108.8 . . ?
C60 C61 H61B 108.8 . . ?
H61A C61 H61B 107.7 . . ?
O17 C62 C63 106(2) . . ?
O17 C62 H62A 110.5 . . ?
C63 C62 H62A 110.5 . . ?
O17 C62 H62B 110.4 . . ?
C63 C62 H62B 110.4 . . ?
H62A C62 H62B 108.7 . . ?
C62 C63 O18 109.7(14) . . ?
C62 C63 C62A 19(2) . . ?
O18 C63 C62A 96(2) . . ?
C62 C63 H63A 109.7 . . ?
O18 C63 H63A 109.7 . . ?
C62A C63 H63A 103.4 . . ?
C62 C63 H63B 109.7 . . ?
O18 C63 H63B 109.7 . . ?
C62A C63 H63B 128.2 . . ?
H63A C63 H63B 108.2 . . ?
C62 C63 H63C 94.4 . . ?
O18 C63 H63C 112.5 . . ?
C62A C63 H63C 112.5 . . ?
H63A C63 H63C 119.6 . . ?
H63B C63 H63C 16.0 . . ?
C62 C63 H63D 116.5 . . ?
O18 C63 H63D 112.5 . . ?
C62A C63 H63D 112.5 . . ?
H63A C63 H63D 10.4 . . ?
H63B C63 H63D 98.0 . . ?
H63C C63 H63D 110.0 . . ?
O19 C64 O20 119.7(8) . . ?
O19 C64 C54 129.7(10) . . ?
O20 C64 C54 110.1(10) . . ?
O20 C65 C70 120.4(9) . . ?
O20 C65 C66 121.3(9) . . ?
C70 C65 C66 118.2(9) . . ?
C67 C66 C65 118.7(9) . . ?
C67 C66 H66 120.6 . . ?
C65 C66 H66 120.7 . . ?
C66 C67 C68 124.1(9) . . ?
C66 C67 H67 118.0 . . ?
C68 C67 H67 118.0 . . ?
C69 C68 C67 114.7(9) . . ?
C69 C68 C71 123.4(9) . . ?
C67 C68 C71 121.6(8) . . ?
C70 C69 C68 120.2(10) . . ?
C70 C69 H69 119.9 . . ?
C68 C69 H69 119.9 . . ?
C65 C70 C69 123.9(9) . . ?
C65 C70 H70 118.1 . . ?
C69 C70 H70 118.1 . . ?
C68 C71 N2 108.3(7) . . ?
C68 C71 H71A 110.0 . . ?
N2 C71 H71A 110.0 . . ?
C68 C71 H71B 110.0 . . ?
N2 C71 H71B 110.0 . . ?
H71A C71 H71B 108.4 . . ?
N2 C72 C73 112.0(7) . . ?
N2 C72 H72A 109.2 . . ?
C73 C72 H72A 109.2 . . ?
N2 C72 H72B 109.2 . . ?
C73 C72 H72B 109.2 . . ?
H72A C72 H72B 107.9 . . ?
C74 C73 C78 116.3(8) . . ?
C74 C73 C72 120.1(7) . . ?
C78 C73 C72 123.6(7) . . ?
C75 C74 C73 120.6(9) . . ?
C75 C74 H74 119.7 . . ?
C73 C74 H74 119.7 . . ?
C74 C75 C76 123.4(9) . . ?
C74 C75 H75 118.3 . . ?
C76 C75 H75 118.3 . . ?
C77 C76 C75 117.0(9) . . ?
C77 C76 H76 121.5 . . ?
C75 C76 H76 121.5 . . ?
C78 C77 C76 121.8(9) . . ?
C78 C77 H77 119.1 . . ?
C76 C77 H77 119.1 . . ?
C77 C78 C73 120.9(8) . . ?
C77 C78 H78 119.6 . . ?
C73 C78 H78 119.6 . . ?
O17A C62A C63 121(4) . . ?
O17A C62A H62C 107.0 . . ?
C63 C62A H62C 107.1 . . ?
O17A C62A H62D 107.0 . . ?
C63 C62A H62D 107.0 . . ?
H62C C62A H62D 106.8 . . ?
C62A O17A C61A 112(2) . . ?
C60A C61A O17A 122(2) . . ?
C60A C61A H61C 106.8 . . ?
O17A C61A H61C 106.8 . . ?
C60A C61A H61D 106.8 . . ?
O17A C61A H61D 106.8 . . ?
H61C C61A H61D 106.6 . . ?
O16 C60A C61A 110(2) . . ?
O16 C60A H60C 109.6 . . ?
C61A C60A H60C 109.6 . . ?
O16 C60A H60D 109.6 . . ?
C61A C60A H60D 109.6 . . ?
H60C C60A H60D 108.1 . . ?

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
C24 O8 C1 C2 0.6(12) . . . . ?
C24 O8 C1 C6 -177.3(7) . . . . ?
O8 C1 C2 C3 179.3(9) . . . . ?
C6 C1 C2 C3 -2.9(14) . . . . ?
C1 C2 C3 C4 3.2(17) . . . . ?
C2 C3 C4 C5 -2.2(18) . . . . ?
C3 C4 C5 C6 1.0(17) . . . . ?
C4 C5 C6 C1 -0.6(15) . . . . ?
C4 C5 C6 O1 178.3(9) . . . . ?
C2 C1 C6 C5 1.6(12) . . . . ?
O8 C1 C6 C5 179.6(8) . . . . ?
C2 C1 C6 O1 -177.5(8) . . . . ?
O8 C1 C6 O1 0.6(9) . . . . ?
C7 O1 C6 C5 -11.4(12) . . . . ?
C7 O1 C6 C1 167.6(7) . . . . ?
C6 O1 C7 C8 179.1(7) . . . . ?
O1 C7 C8 O2 -76.7(9) . . . . ?
C9 O2 C8 C7 -172.2(7) . . . . ?
C8 O2 C9 C10 171.3(8) . . . . ?
O2 C9 C10 O3 58.6(11) . . . . ?
C11 O3 C10 C9 175.7(8) . . . . ?
C10 O3 C11 C12 -95.0(9) . . . . ?
C13 O4 C12 C11 177.7(7) . . . . ?
O3 C11 C12 O4 -67.0(9) . . . . ?
C12 O4 C13 C14 -1.6(12) . . . . ?
C12 O4 C13 C18 173.8(7) . . . . ?
O4 C13 C14 C15 176.3(8) . . . . ?
C18 C13 C14 C15 1.2(14) . . . . ?
C13 C14 C15 C16 2.3(14) . . . . ?
C14 C15 C16 C17 -4.6(14) . . . . ?
C14 C15 C16 C25 175.9(9) . . . . ?
C15 C16 C17 C18 3.3(13) . . . . ?
C25 C16 C17 C18 -177.2(9) . . . . ?
C19 O5 C18 C17 8.5(12) . . . . ?
C19 O5 C18 C13 -170.6(7) . . . . ?
C16 C17 C18 O5 -178.9(8) . . . . ?
C16 C17 C18 C13 0.2(13) . . . . ?
O4 C13 C18 O5 1.1(10) . . . . ?
C14 C13 C18 O5 176.7(8) . . . . ?
O4 C13 C18 C17 -178.1(8) . . . . ?
C14 C13 C18 C17 -2.5(13) . . . . ?
C18 O5 C19 C20 168.4(7) . . . . ?
C21 O6 C20 C19 177.1(7) . . . . ?
O5 C19 C20 O6 76.1(8) . . . . ?
C20 O6 C21 C22 -163.3(6) . . . . ?
C23 O7 C22 C21 -167.0(7) . . . . ?
O6 C21 C22 O7 -57.8(9) . . . . ?
C22 O7 C23 C24 88.8(8) . . . . ?
C1 O8 C24 C23 -174.6(6) . . . . ?
O7 C23 C24 O8 74.1(8) . . . . ?
C26 O10 C25 O9 -3.3(17) . . . . ?
C26 O10 C25 C16 -177.0(9) . . . . ?
C17 C16 C25 O9 -169.4(10) . . . . ?
C15 C16 C25 O9 10.1(16) . . . . ?
C17 C16 C25 O10 4.1(15) . . . . ?
C15 C16 C25 O10 -176.4(9) . . . . ?
C25 O10 C26 C27 107.4(11) . . . . ?
C25 O10 C26 C31 -77.7(12) . . . . ?
O10 C26 C27 C28 179.8(8) . . . . ?
C31 C26 C27 C28 5.0(14) . . . . ?
C26 C27 C28 C29 -7.4(14) . . . . ?
C27 C28 C29 C30 7.4(13) . . . . ?
C27 C28 C29 C32 -178.7(7) . . . . ?
C28 C29 C30 C31 -5.1(13) . . . . ?
C32 C29 C30 C31 -179.0(8) . . . . ?
C27 C26 C31 C30 -2.9(14) . . . . ?
O10 C26 C31 C30 -177.6(8) . . . . ?
C29 C30 C31 C26 2.7(14) . . . . ?
C28 C29 C32 N1 79.3(9) . . . . ?
C30 C29 C32 N1 -106.7(8) . . . . ?
C33 N1 C32 C29 -179.4(7) . . . . ?
C32 N1 C33 C34 168.9(7) . . . . ?
N1 C33 C34 C39 38.6(12) . . . . ?
N1 C33 C34 C35 -148.8(9) . . . . ?
C39 C34 C35 C36 -6.6(16) . . . . ?
C33 C34 C35 C36 -179.6(11) . . . . ?
C34 C35 C36 C37 7.9(19) . . . . ?
C35 C36 C37 C38 -10(2) . . . . ?
C36 C37 C38 C39 9.8(18) . . . . ?
C35 C34 C39 C38 6.2(13) . . . . ?
C33 C34 C39 C38 178.9(8) . . . . ?
C37 C38 C39 C34 -8.0(14) . . . . ?
C63 O18 C40 C41 -10.3(11) . . . . ?
C63 O18 C40 C45 169.6(7) . . . . ?
O18 C40 C41 C42 -179.0(8) . . . . ?
C45 C40 C41 C42 1.0(13) . . . . ?
C40 C41 C42 C43 -1.8(15) . . . . ?
C41 C42 C43 C44 0.9(16) . . . . ?
C42 C43 C44 C45 0.7(14) . . . . ?
C43 C44 C45 O11 -179.0(8) . . . . ?
C43 C44 C45 C40 -1.5(11) . . . . ?
C46 O11 C45 C44 3.2(10) . . . . ?
C46 O11 C45 C40 -174.4(6) . . . . ?
C41 C40 C45 C44 0.7(11) . . . . ?
O18 C40 C45 C44 -179.3(7) . . . . ?
C41 C40 C45 O11 178.4(7) . . . . ?
O18 C40 C45 O11 -1.6(9) . . . . ?
C45 O11 C46 C47 -173.1(6) . . . . ?
C48 O12 C47 C46 90.2(9) . . . . ?
O11 C46 C47 O12 70.5(9) . . . . ?
C47 O12 C48 C49 -166.5(7) . . . . ?
C50 O13 C49 C48 -158.9(7) . . . . ?
O12 C48 C49 O13 -54.1(9) . . . . ?
C49 O13 C50 C51 172.5(7) . . . . ?
C52 O14 C51 C50 175.8(6) . . . . ?
O13 C50 C51 O14 72.0(8) . . . . ?
C51 O14 C52 C53 10.1(10) . . . . ?
C51 O14 C52 C57 -169.4(6) . . . . ?
O14 C52 C53 C54 177.7(7) . . . . ?
C57 C52 C53 C54 -2.8(11) . . . . ?
C52 C53 C54 C55 7.8(11) . . . . ?
C52 C53 C54 C64 180.0(7) . . . . ?
C53 C54 C55 C56 -8.9(12) . . . . ?
C64 C54 C55 C56 179.6(8) . . . . ?
C54 C55 C56 C57 4.9(13) . . . . ?
C58 O15 C57 C56 -7.9(10) . . . . ?
C58 O15 C57 C52 174.4(6) . . . . ?
C55 C56 C57 O15 -177.1(7) . . . . ?
C55 C56 C57 C52 0.5(12) . . . . ?
O14 C52 C57 O15 -4.2(9) . . . . ?
C53 C52 C57 O15 176.3(6) . . . . ?
O14 C52 C57 C56 178.1(7) . . . . ?
C53 C52 C57 C56 -1.5(11) . . . . ?
C57 O15 C58 C59 177.3(6) . . . . ?
C60 O16 C59 C58 -82.5(12) . . . . ?
C60A O16 C59 C58 -106.7(15) . . . . ?
O15 C58 C59 O16 -68.5(9) . . . . ?
C59 O16 C60 C61 -173.6(13) . . . . ?
C60A O16 C60 C61 -105(4) . . . . ?
C62 O17 C61 C60 -179.9(17) . . . . ?
O16 C60 C61 O17 41(2) . . . . ?
C61 O17 C62 C63 -176.4(15) . . . . ?
O17 C62 C63 O18 -76.0(16) . . . . ?
O17 C62 C63 C62A -123(11) . . . . ?
C40 O18 C63 C62 177.5(11) . . . . ?
C40 O18 C63 C62A -168.7(19) . . . . ?
C65 O20 C64 O19 -2.6(13) . . . . ?
C65 O20 C64 C54 -175.7(8) . . . . ?
C55 C54 C64 O19 177.4(9) . . . . ?
C53 C54 C64 O19 5.8(14) . . . . ?
C55 C54 C64 O20 -10.4(12) . . . . ?
C53 C54 C64 O20 178.1(7) . . . . ?
C64 O20 C65 C70 104.0(11) . . . . ?
C64 O20 C65 C66 -80.2(12) . . . . ?
O20 C65 C66 C67 180.0(10) . . . . ?
C70 C65 C66 C67 -4.1(17) . . . . ?
C65 C66 C67 C68 4.0(19) . . . . ?
C66 C67 C68 C69 -4.4(17) . . . . ?
C66 C67 C68 C71 -177.3(11) . . . . ?
C67 C68 C69 C70 5.1(14) . . . . ?
C71 C68 C69 C70 177.8(9) . . . . ?
O20 C65 C70 C69 -178.8(10) . . . . ?
C66 C65 C70 C69 5.3(17) . . . . ?
C68 C69 C70 C65 -5.9(16) . . . . ?
C69 C68 C71 N2 -90.0(10) . . . . ?
C67 C68 C71 N2 82.2(11) . . . . ?
C72 N2 C71 C68 -172.6(7) . . . . ?
C71 N2 C72 C73 173.0(6) . . . . ?
N2 C72 C73 C74 -140.9(7) . . . . ?
N2 C72 C73 C78 37.8(10) . . . . ?
C78 C73 C74 C75 0.8(12) . . . . ?
C72 C73 C74 C75 179.6(8) . . . . ?
C73 C74 C75 C76 1.6(15) . . . . ?
C74 C75 C76 C77 -3.6(16) . . . . ?
C75 C76 C77 C78 3.1(15) . . . . ?
C76 C77 C78 C73 -0.9(14) . . . . ?
C74 C73 C78 C77 -1.2(11) . . . . ?
C72 C73 C78 C77 -179.9(8) . . . . ?
C62 C63 C62A O17A 61(8) . . . . ?
O18 C63 C62A O17A -75(4) . . . . ?
C63 C62A O17A C61A -74(4) . . . . ?
C62A O17A C61A C60A 152(4) . . . . ?
C60 O16 C60A C61A 61(3) . . . . ?
C59 O16 C60A C61A -179.1(19) . . . . ?
O17A C61A C60A O16 -7(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.932
_diffrn_reflns_theta_full        58.93
_diffrn_measured_fraction_theta_full 0.932
_refine_diff_density_max         1.172
_refine_diff_density_min         -0.505
_refine_diff_density_rms         0.118
# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.039 0.000 0.000 762 244 ' '
2 0.052 0.000 0.500 493 206 ' '
3 0.077 0.500 0.500 762 245 ' '
4 0.008 0.500 1.000 493 206 ' '
5 0.348 0.234 0.457 92 52 ' '
6 0.348 0.266 0.957 92 55 ' '
7 0.228 0.662 0.035 28 4 ' '
8 0.228 0.838 0.535 28 3 ' '
9 0.651 0.734 0.043 92 63 ' '
10 0.651 0.766 0.543 92 65 ' '
11 0.772 0.161 0.465 28 3 ' '
12 0.772 0.339 0.965 28 3 ' '
_platon_squeeze_details          
;
;
_database_code_depnum_ccdc_archive 'CCDC 981643'
