# Electronic Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2012


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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_111020_yxz_h7g3_copper
_database_code_depnum_ccdc_archive 'CCDC 879994'
#TrackingRef '1.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C50 H64 O20, C16 H14 N2, 2(F6 P), 2(C2 H3 N) '
_chemical_formula_sum            'C70 H84 F12 N4 O20 P2'
_chemical_formula_weight         1591.35

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           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                   11.1390(9)
_cell_length_b                   11.9736(7)
_cell_length_c                   15.3398(10)
_cell_angle_alpha                110.014(6)
_cell_angle_beta                 106.655(7)
_cell_angle_gamma                94.675(6)
_cell_volume                     1804.7(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    3179
_cell_measurement_theta_min      4.0066
_cell_measurement_theta_max      67.4018

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.464
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             830
_exptl_absorpt_coefficient_mu    1.488
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6807
_exptl_absorpt_correction_T_max  0.7967
_exptl_absorpt_process_details   
;
CrysAlis PRO (Agilent Technologies, 2011)
;

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      120(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       '\w 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            11309
_diffrn_reflns_av_R_equivalents  0.0446
_diffrn_reflns_av_sigmaI/netI    0.0525
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         4.01
_diffrn_reflns_theta_max         65.09
_reflns_number_total             6105
_reflns_number_gt                4385
_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 F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ 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/[\s^2^(Fo^2^)+(0.0768P)^2^+0.1651P] where P=(Fo^2^+2Fc^2^)/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         6105
_refine_ls_number_parameters     492
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0730
_refine_ls_R_factor_gt           0.0504
_refine_ls_wR_factor_ref         0.1443
_refine_ls_wR_factor_gt          0.1279
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.023
_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 0.62995(7) 0.76985(7) 0.29764(6) 0.0403(2) Uani 1 1 d . . .
F1 F 0.53872(19) 0.71332(16) 0.34129(14) 0.0534(5) Uani 1 1 d . . .
F2 F 0.71181(19) 0.66663(17) 0.29979(17) 0.0647(6) Uani 1 1 d . . .
F3 F 0.5406(2) 0.68581(18) 0.18880(14) 0.0605(5) Uani 1 1 d . . .
F4 F 0.7236(2) 0.82731(19) 0.25607(18) 0.0701(6) Uani 1 1 d . . .
F5 F 0.7212(2) 0.85419(19) 0.40806(15) 0.0690(6) Uani 1 1 d . . .
F6 F 0.55013(19) 0.87413(17) 0.29775(17) 0.0615(5) Uani 1 1 d . . .
O1 O -0.23620(19) 0.59020(18) -0.02681(15) 0.0424(5) Uani 1 1 d . . .
O2 O -0.0861(2) 0.57503(17) -0.13806(14) 0.0412(5) Uani 1 1 d . . .
O3 O 0.1679(2) 0.64558(18) -0.05798(15) 0.0420(5) Uani 1 1 d . . .
O4 O 0.07172(19) 0.80555(17) 0.32991(14) 0.0398(5) Uani 1 1 d . . .
O5 O 0.26234(18) 0.79756(16) 0.30854(13) 0.0355(4) Uani 1 1 d . . .
O6 O 0.2118(2) 0.9239(2) 0.86770(16) 0.0514(5) Uani 1 1 d . . .
O7 O 0.31254(19) 0.78453(17) 0.71013(14) 0.0372(4) Uani 1 1 d . . .
O8 O 0.31617(19) 0.45650(16) 0.42683(14) 0.0371(4) Uani 1 1 d . . .
O9 O 0.24865(19) 0.20176(16) 0.33486(15) 0.0387(5) Uani 1 1 d . . .
O10 O 0.0447(2) 0.02022(18) 0.18881(14) 0.0439(5) Uani 1 1 d . . .
N1 N 0.0059(2) 0.19537(19) 0.43038(16) 0.0327(5) Uani 1 1 d . . .
N2 N 0.4111(3) 0.1995(3) 0.1233(3) 0.0664(9) Uani 1 1 d . . .
C1 C -0.3183(3) 0.6057(3) 0.0315(2) 0.0464(7) Uani 1 1 d . . .
H1A H -0.4052 0.5710 -0.0108 0.070 Uiso 1 1 calc R . .
H1B H -0.3106 0.6906 0.0676 0.070 Uiso 1 1 calc R . .
H1C H -0.2940 0.5658 0.0767 0.070 Uiso 1 1 calc R . .
C2 C -0.1245(3) 0.6681(3) -0.1727(2) 0.0419(7) Uani 1 1 d . . .
H2A H -0.1652 0.6331 -0.2429 0.063 Uiso 1 1 calc R . .
H2B H -0.0506 0.7285 -0.1560 0.063 Uiso 1 1 calc R . .
H2C H -0.1833 0.7049 -0.1424 0.063 Uiso 1 1 calc R . .
C3 C 0.2999(3) 0.7003(3) -0.0169(3) 0.0497(8) Uani 1 1 d . . .
H3A H 0.3357 0.6873 -0.0687 0.075 Uiso 1 1 calc R . .
H3B H 0.3436 0.6648 0.0275 0.075 Uiso 1 1 calc R . .
H3C H 0.3098 0.7858 0.0184 0.075 Uiso 1 1 calc R . .
C4 C 0.1575(3) 0.7070(2) 0.1087(2) 0.0348(6) Uani 1 1 d . . .
H4 H 0.2459 0.7307 0.1380 0.042 Uiso 1 1 calc R . .
C5 C 0.1014(3) 0.6586(2) 0.0064(2) 0.0362(6) Uani 1 1 d . . .
C6 C -0.0305(3) 0.6219(2) -0.0365(2) 0.0356(6) Uani 1 1 d . . .
C7 C -0.1080(3) 0.6310(2) 0.0225(2) 0.0358(6) Uani 1 1 d . . .
C8 C -0.0526(3) 0.6826(2) 0.1247(2) 0.0351(6) Uani 1 1 d . . .
H8 H -0.1032 0.6923 0.1645 0.042 Uiso 1 1 calc R . .
C9 C 0.0792(3) 0.7194(2) 0.1662(2) 0.0343(6) Uani 1 1 d . . .
C10 C 0.1341(3) 0.7775(2) 0.2758(2) 0.0337(6) Uani 1 1 d . . .
C11 C 0.3239(3) 0.8559(2) 0.4139(2) 0.0354(6) Uani 1 1 d . . .
H11A H 0.2849 0.9240 0.4391 0.042 Uiso 1 1 calc R . .
H11B H 0.4134 0.8875 0.4281 0.042 Uiso 1 1 calc R . .
C12 C 0.3148(3) 0.7712(2) 0.4669(2) 0.0339(6) Uani 1 1 d . . .
C13 C 0.3119(3) 0.6488(2) 0.4220(2) 0.0330(6) Uani 1 1 d . . .
H13 H 0.3099 0.6161 0.3570 0.040 Uiso 1 1 calc R . .
C14 C 0.3120(2) 0.5746(2) 0.4758(2) 0.0317(6) Uani 1 1 d . . .
C15 C 0.3113(2) 0.6225(2) 0.5717(2) 0.0334(6) Uani 1 1 d . . .
H15 H 0.3090 0.5726 0.6064 0.040 Uiso 1 1 calc R . .
C16 C 0.3141(2) 0.7459(2) 0.61563(19) 0.0325(6) Uani 1 1 d . . .
C17 C 0.3170(3) 0.8211(2) 0.5642(2) 0.0339(6) Uani 1 1 d . . .
H17 H 0.3205 0.9037 0.5942 0.041 Uiso 1 1 calc R . .
C18 C 0.3478(3) 0.9129(3) 0.7670(2) 0.0391(6) Uani 1 1 d . . .
H18A H 0.2906 0.9549 0.7351 0.047 Uiso 1 1 calc R . .
H18B H 0.4344 0.9435 0.7731 0.047 Uiso 1 1 calc R . .
C19 C 0.3387(3) 0.9334(3) 0.8675(2) 0.0412(7) Uani 1 1 d . . .
H19A H 0.3772 0.8745 0.8906 0.049 Uiso 1 1 calc R . .
H19B H 0.3871 1.0135 0.9133 0.049 Uiso 1 1 calc R . .
C20 C 0.1769(4) 1.0453(3) 0.8935(2) 0.0522(8) Uani 1 1 d . . .
H20A H 0.2396 1.1021 0.9547 0.063 Uiso 1 1 calc R . .
H20B H 0.1750 1.0755 0.8421 0.063 Uiso 1 1 calc R . .
C21 C 0.3334(3) 0.3796(2) 0.4823(2) 0.0347(6) Uani 1 1 d . . .
H21A H 0.2576 0.3651 0.4990 0.042 Uiso 1 1 calc R . .
H21B H 0.4055 0.4184 0.5428 0.042 Uiso 1 1 calc R . .
C22 C 0.3569(3) 0.2626(3) 0.4204(2) 0.0392(6) Uani 1 1 d . . .
H22A H 0.4307 0.2781 0.4017 0.047 Uiso 1 1 calc R . .
H22B H 0.3749 0.2117 0.4582 0.047 Uiso 1 1 calc R . .
C23 C 0.2672(3) 0.0867(3) 0.2780(2) 0.0441(7) Uani 1 1 d . . .
H23A H 0.2627 0.0312 0.3110 0.053 Uiso 1 1 calc R . .
H23B H 0.3511 0.0952 0.2713 0.053 Uiso 1 1 calc R . .
C24 C 0.1666(3) 0.0373(3) 0.1788(2) 0.0453(7) Uani 1 1 d . . .
H24A H 0.1704 0.0933 0.1461 0.054 Uiso 1 1 calc R . .
H24B H 0.1812 -0.0394 0.1389 0.054 Uiso 1 1 calc R . .
C25 C -0.0522(3) -0.0333(3) 0.0959(2) 0.0490(8) Uani 1 1 d . . .
H25A H -0.0385 -0.1128 0.0604 0.059 Uiso 1 1 calc R . .
H25B H -0.0483 0.0163 0.0580 0.059 Uiso 1 1 calc R . .
C26 C 0.0072(3) 0.0644(2) 0.4008(2) 0.0391(6) Uani 1 1 d . . .
H26A H -0.0703 0.0226 0.4005 0.059 Uiso 1 1 calc R . .
H26B H 0.0793 0.0527 0.4466 0.059 Uiso 1 1 calc R . .
H26C H 0.0134 0.0330 0.3360 0.059 Uiso 1 1 calc R . .
C27 C -0.0209(2) 0.2430(2) 0.3606(2) 0.0328(6) Uani 1 1 d . . .
H27 H -0.0363 0.1933 0.2952 0.039 Uiso 1 1 calc R . .
C28 C -0.0258(2) 0.3644(2) 0.3848(2) 0.0316(6) Uani 1 1 d . . .
C29 C 0.0013(2) 0.4377(2) 0.4857(2) 0.0304(5) Uani 1 1 d . . .
C30 C 0.0285(2) 0.3854(2) 0.5577(2) 0.0315(6) Uani 1 1 d . . .
C31 C 0.0292(2) 0.2629(2) 0.5264(2) 0.0322(6) Uani 1 1 d . . .
H31 H 0.0460 0.2264 0.5720 0.039 Uiso 1 1 calc R . .
C32 C 0.0570(3) 0.4616(2) 0.6598(2) 0.0353(6) Uani 1 1 d . . .
H32 H 0.0758 0.4277 0.7072 0.042 Uiso 1 1 calc R . .
C33 C 0.0569(3) 0.5817(2) 0.6877(2) 0.0341(6) Uani 1 1 d . . .
H33 H 0.0770 0.6298 0.7540 0.041 Uiso 1 1 calc R . .
C34 C 0.4530(3) 0.4284(3) 0.2295(2) 0.0533(8) Uani 1 1 d . . .
H34A H 0.3908 0.4646 0.1966 0.080 Uiso 1 1 calc R . .
H34B H 0.5373 0.4671 0.2390 0.080 Uiso 1 1 calc R . .
H34C H 0.4451 0.4383 0.2923 0.080 Uiso 1 1 calc R . .
C35 C 0.4317(3) 0.3002(3) 0.1700(2) 0.0479(7) Uani 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
P1 0.0398(4) 0.0412(4) 0.0423(4) 0.0166(3) 0.0154(3) 0.0115(3)
F1 0.0648(12) 0.0528(10) 0.0559(11) 0.0276(9) 0.0298(10) 0.0174(9)
F2 0.0503(11) 0.0542(11) 0.0812(14) 0.0190(10) 0.0145(10) 0.0235(9)
F3 0.0614(12) 0.0704(12) 0.0440(11) 0.0201(9) 0.0129(9) 0.0084(10)
F4 0.0686(14) 0.0654(13) 0.0850(16) 0.0232(11) 0.0466(13) 0.0077(10)
F5 0.0636(13) 0.0653(12) 0.0533(12) 0.0039(10) 0.0079(10) 0.0086(10)
F6 0.0610(12) 0.0520(11) 0.0906(15) 0.0399(11) 0.0346(11) 0.0240(9)
O1 0.0402(12) 0.0476(11) 0.0413(11) 0.0179(9) 0.0142(9) 0.0124(9)
O2 0.0539(13) 0.0383(10) 0.0320(10) 0.0139(8) 0.0124(9) 0.0176(9)
O3 0.0482(12) 0.0478(11) 0.0381(11) 0.0197(9) 0.0211(10) 0.0146(9)
O4 0.0443(12) 0.0458(11) 0.0370(10) 0.0198(9) 0.0178(9) 0.0165(9)
O5 0.0411(11) 0.0388(10) 0.0313(10) 0.0169(8) 0.0133(8) 0.0124(8)
O6 0.0500(13) 0.0691(14) 0.0430(12) 0.0239(11) 0.0224(11) 0.0177(11)
O7 0.0432(11) 0.0399(10) 0.0313(10) 0.0142(8) 0.0153(9) 0.0109(8)
O8 0.0476(12) 0.0320(10) 0.0354(10) 0.0159(8) 0.0141(9) 0.0130(8)
O9 0.0426(11) 0.0327(10) 0.0429(11) 0.0151(8) 0.0151(9) 0.0137(8)
O10 0.0554(13) 0.0423(11) 0.0329(10) 0.0125(9) 0.0146(10) 0.0133(9)
N1 0.0324(12) 0.0326(11) 0.0338(12) 0.0129(10) 0.0118(10) 0.0079(9)
N2 0.0519(18) 0.0569(19) 0.071(2) 0.0091(16) 0.0083(16) 0.0197(14)
C1 0.0399(17) 0.0517(18) 0.0496(18) 0.0218(15) 0.0153(14) 0.0084(13)
C2 0.0446(17) 0.0489(17) 0.0386(16) 0.0221(13) 0.0142(14) 0.0192(13)
C3 0.051(2) 0.0574(19) 0.0487(18) 0.0220(15) 0.0257(16) 0.0113(15)
C4 0.0393(15) 0.0336(14) 0.0361(15) 0.0174(12) 0.0133(12) 0.0115(11)
C5 0.0468(17) 0.0329(14) 0.0380(15) 0.0189(12) 0.0190(13) 0.0158(12)
C6 0.0473(17) 0.0311(13) 0.0315(14) 0.0144(11) 0.0131(13) 0.0129(12)
C7 0.0400(16) 0.0306(13) 0.0397(15) 0.0172(12) 0.0116(13) 0.0130(11)
C8 0.0413(16) 0.0347(14) 0.0373(15) 0.0195(12) 0.0158(13) 0.0148(12)
C9 0.0409(16) 0.0305(13) 0.0377(15) 0.0181(11) 0.0143(13) 0.0131(11)
C10 0.0385(16) 0.0326(14) 0.0375(15) 0.0199(12) 0.0147(13) 0.0105(11)
C11 0.0389(15) 0.0343(14) 0.0343(14) 0.0140(12) 0.0124(12) 0.0098(11)
C12 0.0311(14) 0.0375(14) 0.0344(14) 0.0158(12) 0.0096(12) 0.0099(11)
C13 0.0318(14) 0.0363(14) 0.0331(14) 0.0152(11) 0.0111(12) 0.0094(11)
C14 0.0276(13) 0.0322(13) 0.0341(14) 0.0136(11) 0.0073(11) 0.0070(10)
C15 0.0285(14) 0.0393(14) 0.0377(15) 0.0206(12) 0.0108(12) 0.0092(11)
C16 0.0259(13) 0.0400(15) 0.0307(14) 0.0132(12) 0.0080(11) 0.0086(11)
C17 0.0338(15) 0.0352(14) 0.0332(14) 0.0137(11) 0.0101(12) 0.0108(11)
C18 0.0443(17) 0.0409(15) 0.0337(15) 0.0142(12) 0.0146(13) 0.0119(13)
C19 0.0448(17) 0.0431(16) 0.0341(15) 0.0133(13) 0.0122(13) 0.0104(13)
C20 0.071(2) 0.0394(16) 0.0427(18) 0.0119(14) 0.0188(17) 0.0106(15)
C21 0.0358(15) 0.0361(14) 0.0345(14) 0.0179(12) 0.0095(12) 0.0081(11)
C22 0.0377(16) 0.0399(15) 0.0465(17) 0.0222(13) 0.0154(14) 0.0128(12)
C23 0.0528(19) 0.0339(15) 0.0546(19) 0.0189(13) 0.0264(16) 0.0169(13)
C24 0.064(2) 0.0340(15) 0.0471(18) 0.0139(13) 0.0330(16) 0.0144(14)
C25 0.067(2) 0.0387(16) 0.0357(16) 0.0099(13) 0.0137(16) 0.0150(14)
C26 0.0470(17) 0.0330(14) 0.0395(16) 0.0137(12) 0.0169(13) 0.0118(12)
C27 0.0303(14) 0.0356(14) 0.0322(14) 0.0126(11) 0.0100(11) 0.0085(11)
C28 0.0264(13) 0.0358(14) 0.0328(14) 0.0120(11) 0.0108(11) 0.0094(11)
C29 0.0249(13) 0.0342(13) 0.0342(14) 0.0137(11) 0.0112(11) 0.0092(10)
C30 0.0279(13) 0.0366(14) 0.0343(14) 0.0152(11) 0.0136(11) 0.0098(11)
C31 0.0312(14) 0.0373(14) 0.0339(14) 0.0180(12) 0.0130(12) 0.0096(11)
C32 0.0369(15) 0.0419(15) 0.0353(15) 0.0207(12) 0.0146(12) 0.0150(12)
C33 0.0346(15) 0.0379(15) 0.0314(14) 0.0128(11) 0.0129(12) 0.0112(11)
C34 0.057(2) 0.0497(18) 0.0442(18) 0.0179(15) 0.0054(16) 0.0082(15)
C35 0.0380(17) 0.055(2) 0.0467(18) 0.0182(16) 0.0086(14) 0.0123(14)

_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 F3 1.589(2) . ?
P1 F1 1.5897(19) . ?
P1 F6 1.5905(19) . ?
P1 F4 1.592(2) . ?
P1 F2 1.598(2) . ?
P1 F5 1.612(2) . ?
O1 C7 1.365(4) . ?
O1 C1 1.432(4) . ?
O2 C6 1.384(3) . ?
O2 C2 1.435(3) . ?
O3 C5 1.371(3) . ?
O3 C3 1.421(4) . ?
O4 C10 1.210(3) . ?
O5 C10 1.341(3) . ?
O5 C11 1.444(3) . ?
O6 C19 1.409(4) . ?
O6 C20 1.486(4) . ?
O7 C16 1.368(3) . ?
O7 C18 1.437(3) . ?
O8 C14 1.367(3) . ?
O8 C21 1.442(3) . ?
O9 C22 1.415(4) . ?
O9 C23 1.424(3) . ?
O10 C25 1.409(4) . ?
O10 C24 1.417(4) . ?
N1 C31 1.350(4) . ?
N1 C27 1.350(4) . ?
N1 C26 1.478(3) . ?
N2 C35 1.135(4) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 C9 1.391(4) . ?
C4 C5 1.395(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.389(4) . ?
C6 C7 1.405(4) . ?
C7 C8 1.392(4) . ?
C8 C9 1.386(4) . ?
C8 H8 0.9300 . ?
C9 C10 1.491(4) . ?
C11 C12 1.515(4) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 C13 1.383(4) . ?
C12 C17 1.396(4) . ?
C13 C14 1.404(4) . ?
C13 H13 0.9300 . ?
C14 C15 1.388(4) . ?
C15 C16 1.392(4) . ?
C15 H15 0.9300 . ?
C16 C17 1.390(4) . ?
C17 H17 0.9300 . ?
C18 C19 1.510(4) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 C25 1.446(5) 2_566 ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 C22 1.491(4) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 C24 1.490(5) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 C20 1.445(5) 2_566 ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 C28 1.382(4) . ?
C27 H27 0.9300 . ?
C28 C29 1.421(4) . ?
C28 C33 1.442(4) 2_566 ?
C29 C29 1.408(5) 2_566 ?
C29 C30 1.420(4) . ?
C30 C31 1.380(4) . ?
C30 C32 1.440(4) . ?
C31 H31 0.9300 . ?
C32 C33 1.354(4) . ?
C32 H32 0.9300 . ?
C33 C28 1.442(4) 2_566 ?
C33 H33 0.9300 . ?
C34 C35 1.449(5) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?

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
F3 P1 F1 90.33(11) . . ?
F3 P1 F6 91.28(12) . . ?
F1 P1 F6 90.02(10) . . ?
F3 P1 F4 90.77(12) . . ?
F1 P1 F4 178.81(13) . . ?
F6 P1 F4 90.38(11) . . ?
F3 P1 F2 89.86(11) . . ?
F1 P1 F2 89.88(11) . . ?
F6 P1 F2 178.85(14) . . ?
F4 P1 F2 89.70(12) . . ?
F3 P1 F5 179.53(13) . . ?
F1 P1 F5 89.63(12) . . ?
F6 P1 F5 89.19(12) . . ?
F4 P1 F5 89.26(13) . . ?
F2 P1 F5 89.67(12) . . ?
C7 O1 C1 117.0(2) . . ?
C6 O2 C2 110.9(2) . . ?
C5 O3 C3 116.9(2) . . ?
C10 O5 C11 116.1(2) . . ?
C19 O6 C20 110.2(2) . . ?
C16 O7 C18 117.2(2) . . ?
C14 O8 C21 117.3(2) . . ?
C22 O9 C23 110.8(2) . . ?
C25 O10 C24 111.0(2) . . ?
C31 N1 C27 122.2(2) . . ?
C31 N1 C26 118.7(2) . . ?
C27 N1 C26 119.1(2) . . ?
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O2 C2 H2A 109.5 . . ?
O2 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
O2 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
O3 C3 H3A 109.5 . . ?
O3 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
O3 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C9 C4 C5 118.9(3) . . ?
C9 C4 H4 120.5 . . ?
C5 C4 H4 120.5 . . ?
O3 C5 C6 115.5(2) . . ?
O3 C5 C4 124.4(3) . . ?
C6 C5 C4 120.0(3) . . ?
O2 C6 C5 119.9(2) . . ?
O2 C6 C7 119.7(3) . . ?
C5 C6 C7 120.3(3) . . ?
O1 C7 C8 124.5(3) . . ?
O1 C7 C6 115.8(2) . . ?
C8 C7 C6 119.7(3) . . ?
C9 C8 C7 119.1(3) . . ?
C9 C8 H8 120.4 . . ?
C7 C8 H8 120.4 . . ?
C8 C9 C4 121.8(3) . . ?
C8 C9 C10 117.3(2) . . ?
C4 C9 C10 120.9(3) . . ?
O4 C10 O5 123.1(3) . . ?
O4 C10 C9 124.6(3) . . ?
O5 C10 C9 112.3(2) . . ?
O5 C11 C12 112.9(2) . . ?
O5 C11 H11A 109.0 . . ?
C12 C11 H11A 109.0 . . ?
O5 C11 H11B 109.0 . . ?
C12 C11 H11B 109.0 . . ?
H11A C11 H11B 107.8 . . ?
C13 C12 C17 120.9(2) . . ?
C13 C12 C11 120.7(2) . . ?
C17 C12 C11 118.2(2) . . ?
C12 C13 C14 119.1(2) . . ?
C12 C13 H13 120.5 . . ?
C14 C13 H13 120.5 . . ?
O8 C14 C15 124.7(2) . . ?
O8 C14 C13 114.7(2) . . ?
C15 C14 C13 120.6(2) . . ?
C14 C15 C16 119.5(2) . . ?
C14 C15 H15 120.3 . . ?
C16 C15 H15 120.3 . . ?
O7 C16 C17 124.1(2) . . ?
O7 C16 C15 115.2(2) . . ?
C17 C16 C15 120.6(2) . . ?
C16 C17 C12 119.3(2) . . ?
C16 C17 H17 120.4 . . ?
C12 C17 H17 120.4 . . ?
O7 C18 C19 107.6(2) . . ?
O7 C18 H18A 110.2 . . ?
C19 C18 H18A 110.2 . . ?
O7 C18 H18B 110.2 . . ?
C19 C18 H18B 110.2 . . ?
H18A C18 H18B 108.5 . . ?
O6 C19 C18 113.0(2) . . ?
O6 C19 H19A 109.0 . . ?
C18 C19 H19A 109.0 . . ?
O6 C19 H19B 109.0 . . ?
C18 C19 H19B 109.0 . . ?
H19A C19 H19B 107.8 . . ?
C25 C20 O6 108.2(3) 2_566 . ?
C25 C20 H20A 110.1 2_566 . ?
O6 C20 H20A 110.1 . . ?
C25 C20 H20B 110.1 2_566 . ?
O6 C20 H20B 110.1 . . ?
H20A C20 H20B 108.4 . . ?
O8 C21 C22 108.2(2) . . ?
O8 C21 H21A 110.0 . . ?
C22 C21 H21A 110.0 . . ?
O8 C21 H21B 110.0 . . ?
C22 C21 H21B 110.0 . . ?
H21A C21 H21B 108.4 . . ?
O9 C22 C21 110.3(2) . . ?
O9 C22 H22A 109.6 . . ?
C21 C22 H22A 109.6 . . ?
O9 C22 H22B 109.6 . . ?
C21 C22 H22B 109.6 . . ?
H22A C22 H22B 108.1 . . ?
O9 C23 C24 109.6(2) . . ?
O9 C23 H23A 109.8 . . ?
C24 C23 H23A 109.8 . . ?
O9 C23 H23B 109.8 . . ?
C24 C23 H23B 109.8 . . ?
H23A C23 H23B 108.2 . . ?
O10 C24 C23 109.5(2) . . ?
O10 C24 H24A 109.8 . . ?
C23 C24 H24A 109.8 . . ?
O10 C24 H24B 109.8 . . ?
C23 C24 H24B 109.8 . . ?
H24A C24 H24B 108.2 . . ?
O10 C25 C20 110.8(3) . 2_566 ?
O10 C25 H25A 109.5 . . ?
C20 C25 H25A 109.5 2_566 . ?
O10 C25 H25B 109.5 . . ?
C20 C25 H25B 109.5 2_566 . ?
H25A C25 H25B 108.1 . . ?
N1 C26 H26A 109.5 . . ?
N1 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
N1 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N1 C27 C28 121.0(2) . . ?
N1 C27 H27 119.5 . . ?
C28 C27 H27 119.5 . . ?
C27 C28 C29 117.7(2) . . ?
C27 C28 C33 122.8(2) . 2_566 ?
C29 C28 C33 119.5(2) . 2_566 ?
C29 C29 C30 119.9(3) 2_566 . ?
C29 C29 C28 119.9(3) 2_566 . ?
C30 C29 C28 120.2(2) . . ?
C31 C30 C29 117.9(2) . . ?
C31 C30 C32 122.7(2) . . ?
C29 C30 C32 119.4(2) . . ?
N1 C31 C30 120.9(2) . . ?
N1 C31 H31 119.5 . . ?
C30 C31 H31 119.5 . . ?
C33 C32 C30 120.9(3) . . ?
C33 C32 H32 119.6 . . ?
C30 C32 H32 119.6 . . ?
C32 C33 C28 120.4(3) . 2_566 ?
C32 C33 H33 119.8 . . ?
C28 C33 H33 119.8 2_566 . ?
C35 C34 H34A 109.5 . . ?
C35 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C35 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N2 C35 C34 177.8(4) . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        65.09
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.905
_refine_diff_density_min         -0.301
_refine_diff_density_rms         0.058