# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2015

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

data_z
_database_code_depnum_ccdc_archive 'CCDC 1047668'
_audit_update_record             
;
2015-02-05 deposited with the CCDC.
2015-07-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C105 H113 F27 N4 O18 P4.50'
_chemical_formula_weight         2371.36

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

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   14.1777(6)
_cell_length_b                   20.5414(9)
_cell_length_c                   24.6430(10)
_cell_angle_alpha                71.1160(10)
_cell_angle_beta                 78.710(2)
_cell_angle_gamma                76.663(2)
_cell_volume                     6549.9(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            purple
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.202
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2451
_exptl_absorpt_coefficient_mu    0.158
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9366
_exptl_absorpt_correction_T_max  0.9767
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            76514
_diffrn_reflns_av_R_equivalents  0.0698
_diffrn_reflns_av_sigmaI/netI    0.1041
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         0.88
_diffrn_reflns_theta_max         25.01
_reflns_number_total             22945
_reflns_number_gt                10204
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.1905P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         22945
_refine_ls_number_parameters     1429
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1707
_refine_ls_R_factor_gt           0.1070
_refine_ls_wR_factor_ref         0.3280
_refine_ls_wR_factor_gt          0.2908
_refine_ls_goodness_of_fit_ref   0.982
_refine_ls_restrained_S_all      0.982
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.21941(14) 0.30207(11) 0.07321(8) 0.0723(6) Uani 1 1 d . . .
P2 P 0.31659(17) 0.05749(12) 0.53467(11) 0.1025(9) Uani 1 1 d . . .
P3 P 0.33189(15) 0.39774(14) 0.68937(12) 0.0934(7) Uani 1 1 d . . .
P4 P 0.0000 0.5000 0.5000 0.0963(12) Uani 1 2 d S . .
P5 P 0.4275(6) 0.5582(3) 0.0663(3) 0.242(3) Uani 1 1 d . . .
F1 F 0.1374(4) 0.3378(4) 0.0347(2) 0.161(3) Uani 1 1 d . . .
F2 F 0.2681(4) 0.3681(3) 0.0561(2) 0.1308(19) Uani 1 1 d . . .
F3 F 0.3045(3) 0.2606(2) 0.11326(18) 0.0971(13) Uani 1 1 d . . .
F4 F 0.1748(4) 0.2320(3) 0.0950(3) 0.1278(19) Uani 1 1 d . . .
F5 F 0.2864(3) 0.2796(3) 0.02106(18) 0.1134(17) Uani 1 1 d . . .
F6 F 0.1532(3) 0.3254(2) 0.12601(17) 0.0987(14) Uani 1 1 d . . .
F7 F 0.2480(7) 0.0631(4) 0.4929(5) 0.266(6) Uani 1 1 d . . .
F8 F 0.2395(6) 0.0384(3) 0.5858(4) 0.211(4) Uani 1 1 d . . .
F9 F 0.3980(5) 0.0809(4) 0.4850(2) 0.160(2) Uani 1 1 d . . .
F10 F 0.2831(4) 0.1372(3) 0.5338(3) 0.144(2) Uani 1 1 d . . .
F11 F 0.3874(5) 0.0529(3) 0.5789(2) 0.150(2) Uani 1 1 d . . .
F12 F 0.3523(6) -0.0207(3) 0.5424(3) 0.189(4) Uani 1 1 d . . .
F13 F 0.4158(9) 0.4178(5) 0.7025(8) 0.371(10) Uani 1 1 d . . .
F14 F 0.2403(6) 0.3935(8) 0.7382(5) 0.309(7) Uani 1 1 d . . .
F15 F 0.2502(6) 0.3928(6) 0.6599(5) 0.245(5) Uani 1 1 d . . .
F16 F 0.3093(7) 0.4737(4) 0.6584(8) 0.367(10) Uani 1 1 d . . .
F17 F 0.3944(6) 0.3727(4) 0.6409(4) 0.214(4) Uani 1 1 d . . .
F18 F 0.3606(7) 0.3259(5) 0.7272(4) 0.270(6) Uani 1 1 d . . .
F19 F 0.1036(5) 0.4759(4) 0.4707(3) 0.164(3) Uani 1 1 d . . .
F20 F -0.0097(7) 0.4266(4) 0.5386(3) 0.187(3) Uani 1 1 d . . .
F21 F -0.0478(4) 0.4882(4) 0.4519(2) 0.141(2) Uani 1 1 d . . .
F22 F 0.4473(11) 0.5064(7) 0.0289(5) 0.322(8) Uani 1 1 d . . .
F23 F 0.5154(15) 0.6009(7) 0.0232(7) 0.378(10) Uani 1 1 d . . .
F24 F 0.5255(12) 0.5061(6) 0.1029(6) 0.322(7) Uani 1 1 d . . .
F25 F 0.3401(13) 0.6129(6) 0.0332(6) 0.337(8) Uani 1 1 d . . .
F26 F 0.3628(9) 0.5238(7) 0.1123(4) 0.266(6) Uani 1 1 d . . .
F27 F 0.4252(8) 0.6034(4) 0.1148(4) 0.215(4) Uani 1 1 d . . .
O1 O 0.1497(2) 0.30992(16) 0.40248(12) 0.0314(7) Uani 1 1 d . . .
O2 O -0.0056(2) 0.23305(17) 0.46739(13) 0.0374(8) Uani 1 1 d . . .
O3 O -0.0913(2) 0.14288(16) 0.43451(13) 0.0360(8) Uani 1 1 d . . .
O4 O -0.0203(3) 0.0858(2) 0.33562(15) 0.0516(10) Uani 1 1 d . . .
O5 O 0.1243(3) 0.01193(18) 0.27365(16) 0.0494(10) Uani 1 1 d . . .
O6 O 0.5205(3) 0.0071(2) 0.23562(17) 0.0528(10) Uani 1 1 d . . .
O7 O 0.7238(3) -0.0008(2) 0.2266(2) 0.0746(13) Uani 1 1 d . . .
O8 O 0.7716(3) 0.1329(3) 0.16196(19) 0.0672(12) Uani 1 1 d . . .
O9 O 0.6202(3) 0.2564(2) 0.13112(17) 0.0615(11) Uani 1 1 d . . .
O10 O 0.4726(2) 0.32906(17) 0.20516(15) 0.0440(9) Uani 1 1 d . . .
O11 O 0.3637(3) -0.1853(2) 0.36599(17) 0.0572(10) Uani 1 1 d . . .
O12 O -0.0165(3) -0.19741(18) 0.35462(15) 0.0469(9) Uani 1 1 d . . .
O13 O -0.0474(3) -0.2724(2) 0.18185(16) 0.0550(10) Uani 1 1 d . . .
O14 O 0.2949(3) -0.3389(2) 0.27756(17) 0.0549(10) Uani 1 1 d . . .
O15 O 0.0304(3) -0.14524(19) 0.07633(15) 0.0471(9) Uani 1 1 d . . .
O16 O 0.4240(3) -0.1741(3) 0.0002(2) 0.0802(14) Uani 1 1 d . . .
O17 O 0.2533(3) 0.1002(2) -0.02779(17) 0.0626(11) Uani 1 1 d . . .
O18 O 0.4995(3) -0.0564(2) 0.13475(17) 0.0586(11) Uani 1 1 d . . .
C37 C 0.3618(4) 0.3189(2) 0.2894(2) 0.0374(12) Uani 1 1 d . . .
C38 C 0.4395(4) 0.2880(3) 0.3229(2) 0.0430(13) Uani 1 1 d . . .
H38A H 0.5053 0.2824 0.3048 0.052 Uiso 1 1 calc R . .
C39 C 0.4182(4) 0.2662(3) 0.3824(2) 0.0475(14) Uani 1 1 d . . .
H39A H 0.4705 0.2452 0.4049 0.057 Uiso 1 1 calc R . .
C40 C 0.3231(4) 0.2737(3) 0.4106(2) 0.0432(13) Uani 1 1 d . . .
H40A H 0.3113 0.2587 0.4517 0.052 Uiso 1 1 calc R . .
C41 C 0.2473(3) 0.3026(3) 0.3794(2) 0.0389(12) Uani 1 1 d . . .
C42 C 0.2633(3) 0.3258(2) 0.3178(2) 0.0328(11) Uani 1 1 d . . .
C43 C 0.1860(3) 0.3552(2) 0.2846(2) 0.0349(11) Uani 1 1 d . . .
H43A H 0.1204 0.3599 0.3031 0.042 Uiso 1 1 calc R . .
C44 C 0.2049(4) 0.3773(3) 0.2255(2) 0.0437(13) Uani 1 1 d . . .
H44A H 0.1521 0.3986 0.2034 0.052 Uiso 1 1 calc R . .
C45 C 0.3019(4) 0.3688(3) 0.1966(2) 0.0420(13) Uani 1 1 d . . .
H45A H 0.3137 0.3828 0.1555 0.050 Uiso 1 1 calc R . .
C46 C 0.3789(4) 0.3401(3) 0.2286(2) 0.0428(13) Uani 1 1 d . . .
C47 C 0.1276(4) 0.2863(3) 0.4645(2) 0.0454(13) Uani 1 1 d . . .
H47A H 0.1497 0.3165 0.4819 0.054 Uiso 1 1 calc R . .
H47B H 0.1625 0.2378 0.4794 0.054 Uiso 1 1 calc R . .
C48 C 0.0200(4) 0.2891(3) 0.4805(2) 0.0476(14) Uani 1 1 d . . .
H48A H 0.0019 0.2845 0.5223 0.057 Uiso 1 1 calc R . .
H48B H -0.0155 0.3345 0.4585 0.057 Uiso 1 1 calc R . .
C49 C -0.1049(4) 0.2230(3) 0.4890(2) 0.0521(15) Uani 1 1 d . . .
H49A H -0.1500 0.2582 0.4634 0.063 Uiso 1 1 calc R . .
H49B H -0.1229 0.2289 0.5283 0.063 Uiso 1 1 calc R . .
C50 C -0.1133(5) 0.1516(3) 0.4910(3) 0.0649(18) Uani 1 1 d . . .
H50A H -0.0677 0.1166 0.5165 0.078 Uiso 1 1 calc R . .
H50B H -0.1806 0.1435 0.5075 0.078 Uiso 1 1 calc R . .
C51 C -0.0815(6) 0.0733(4) 0.4371(3) 0.081(2) Uani 1 1 d . . .
H51A H -0.1339 0.0529 0.4661 0.097 Uiso 1 1 calc R . .
H51B H -0.0180 0.0476 0.4503 0.097 Uiso 1 1 calc R . .
C52 C -0.0868(6) 0.0635(4) 0.3805(3) 0.074(2) Uani 1 1 d . . .
H52A H -0.1364 0.0419 0.3764 0.089 Uiso 1 1 calc R . .
C53 C -0.0350(4) 0.0749(3) 0.2849(2) 0.0535(15) Uani 1 1 d . . .
H53A H -0.0834 0.1140 0.2649 0.064 Uiso 1 1 calc R . .
H53B H -0.0603 0.0310 0.2943 0.064 Uiso 1 1 calc R . .
C54 C 0.0609(4) 0.0707(3) 0.2463(2) 0.0472(14) Uani 1 1 d . . .
H54A H 0.0513 0.0671 0.2087 0.057 Uiso 1 1 calc R . .
H54B H 0.0885 0.1133 0.2389 0.057 Uiso 1 1 calc R . .
C55 C 0.5837(6) -0.0532(4) 0.2654(4) 0.093(2) Uani 1 1 d . . .
H55A H 0.5567 -0.0956 0.2713 0.111 Uiso 1 1 calc R . .
H55B H 0.5888 -0.0497 0.3038 0.111 Uiso 1 1 calc R . .
C56 C 0.6810(7) -0.0582(5) 0.2312(5) 0.125(4) Uani 1 1 d . . .
H56A H 0.7233 -0.1023 0.2500 0.149 Uiso 1 1 calc R . .
H56B H 0.6752 -0.0592 0.1921 0.149 Uiso 1 1 calc R . .
C57 C 0.7881(6) 0.0126(5) 0.1723(4) 0.096(3) Uani 1 1 d . . .
H57A H 0.8379 -0.0297 0.1712 0.115 Uiso 1 1 calc R . .
H57B H 0.7499 0.0243 0.1397 0.115 Uiso 1 1 calc R . .
C58 C 0.8350(7) 0.0694(5) 0.1664(4) 0.102(3) Uani 1 1 d . . .
H58A H 0.8700 0.0579 0.2003 0.123 Uiso 1 1 calc R . .
H58B H 0.8843 0.0744 0.1315 0.123 Uiso 1 1 calc R . .
C59 C 0.7386(6) 0.1645(4) 0.1080(3) 0.080(2) Uani 1 1 d . . .
H59A H 0.6810 0.1458 0.1066 0.097 Uiso 1 1 calc R . .
H59B H 0.7907 0.1542 0.0771 0.097 Uiso 1 1 calc R . .
C60 C 0.7123(6) 0.2402(5) 0.0988(3) 0.094(2) Uani 1 1 d . . .
H60A H 0.7628 0.2566 0.1112 0.113 Uiso 1 1 calc R . .
H60B H 0.7092 0.2645 0.0572 0.113 Uiso 1 1 calc R . .
C61 C 0.5944(5) 0.3315(5) 0.1212(3) 0.088(2) Uani 1 1 d . . .
H61A H 0.6081 0.3559 0.0795 0.106 Uiso 1 1 calc R . .
H61B H 0.6334 0.3466 0.1427 0.106 Uiso 1 1 calc R . .
C62 C 0.4906(5) 0.3485(4) 0.1413(3) 0.083(2) Uani 1 1 d . . .
H62A H 0.4535 0.3231 0.1273 0.100 Uiso 1 1 calc R . .
H62B H 0.4671 0.3993 0.1251 0.100 Uiso 1 1 calc R . .
C63 C 0.2231(4) 0.0119(3) 0.2636(2) 0.0470(14) Uani 1 1 d . . .
C64 C 0.2689(4) 0.0458(3) 0.2091(2) 0.0497(14) Uani 1 1 d . . .
H64A H 0.2308 0.0710 0.1786 0.060 Uiso 1 1 calc R . .
C65 C 0.3696(4) 0.0427(3) 0.1995(2) 0.0460(13) Uani 1 1 d . . .
C66 C 0.4227(4) 0.0069(3) 0.2452(3) 0.0539(15) Uani 1 1 d . . .
C67 C 0.3747(4) -0.0265(3) 0.2993(2) 0.0465(13) Uani 1 1 d . . .
H67A H 0.4118 -0.0504 0.3305 0.056 Uiso 1 1 calc R . .
C68 C 0.2768(4) -0.0256(3) 0.3082(2) 0.0439(13) Uani 1 1 d . . .
C69 C 0.0781(4) -0.1921(3) 0.3581(2) 0.0501(14) Uani 1 1 d . . .
C70 C 0.1480(5) -0.2518(3) 0.3573(2) 0.0478(14) Uani 1 1 d . . .
C71 C 0.2429(5) -0.2491(3) 0.3610(2) 0.0517(15) Uani 1 1 d . . .
H71A H 0.2918 -0.2898 0.3621 0.062 Uiso 1 1 calc R . .
C72 C 0.2693(5) -0.1889(3) 0.3630(3) 0.0554(15) Uani 1 1 d . . .
C73 C 0.1987(4) -0.1298(3) 0.3639(2) 0.0488(14) Uani 1 1 d . . .
C74 C 0.1022(4) -0.1335(3) 0.3621(2) 0.0540(15) Uani 1 1 d . . .
H74A H 0.0522 -0.0942 0.3638 0.065 Uiso 1 1 calc R . .
C75 C 0.0379(4) -0.2854(3) 0.2046(3) 0.0522(15) Uani 1 1 d . . .
C76 C 0.1250(4) -0.2914(3) 0.1687(2) 0.0409(13) Uani 1 1 d . . .
C77 C 0.2141(4) -0.3078(3) 0.1923(2) 0.0458(13) Uani 1 1 d . . .
H77A H 0.2749 -0.3118 0.1681 0.055 Uiso 1 1 calc R . .
C78 C 0.2115(4) -0.3182(3) 0.2523(2) 0.0465(14) Uani 1 1 d . . .
C79 C 0.1259(4) -0.3112(3) 0.2875(2) 0.0456(13) Uani 1 1 d . . .
C80 C 0.0366(4) -0.2947(3) 0.2624(2) 0.0475(14) Uani 1 1 d . . .
H80A H -0.0244 -0.2900 0.2864 0.057 Uiso 1 1 calc R . .
C81 C 0.1276(4) -0.1508(3) 0.0563(2) 0.0472(14) Uani 1 1 d . . .
C82 C 0.1814(4) -0.2171(3) 0.0686(2) 0.0475(14) Uani 1 1 d . . .
C83 C 0.2801(5) -0.2274(4) 0.0514(3) 0.0609(17) Uani 1 1 d . . .
H83A H 0.3173 -0.2735 0.0598 0.073 Uiso 1 1 calc R . .
C84 C 0.3274(4) -0.1691(4) 0.0209(3) 0.0610(17) Uani 1 1 d . . .
C85 C 0.2756(4) -0.1018(3) 0.0072(2) 0.0540(15) Uani 1 1 d . . .
C86 C 0.1748(4) -0.0948(3) 0.0261(2) 0.0527(15) Uani 1 1 d . . .
H86A H 0.1365 -0.0490 0.0177 0.063 Uiso 1 1 calc R . .
C87 C 0.4386(4) -0.0203(3) 0.0944(3) 0.0535(15) Uani 1 1 d . . .
C88 C 0.4158(4) -0.0468(4) 0.0541(3) 0.0601(17) Uani 1 1 d . . .
H88A H 0.4453 -0.0932 0.0536 0.072 Uiso 1 1 calc R . .
C89 C 0.3511(5) -0.0076(4) 0.0148(3) 0.0605(17) Uani 1 1 d . . .
C90 C 0.3136(5) 0.0621(4) 0.0135(3) 0.0584(16) Uani 1 1 d . . .
C91 C 0.3366(5) 0.0884(3) 0.0539(2) 0.0585(16) Uani 1 1 d . . .
H91A H 0.3093 0.1353 0.0534 0.070 Uiso 1 1 calc R . .
C92 C 0.3974(4) 0.0487(3) 0.0945(2) 0.0522(15) Uani 1 1 d . . .
C93 C 0.2245(5) -0.0631(3) 0.3659(2) 0.0571(16) Uani 1 1 d . . .
H93A H 0.2671 -0.0746 0.3964 0.069 Uiso 1 1 calc R . .
H93B H 0.1641 -0.0318 0.3762 0.069 Uiso 1 1 calc R . .
C94 C 0.1225(5) -0.3171(3) 0.3509(2) 0.0564(16) Uani 1 1 d . . .
H94A H 0.1695 -0.3588 0.3688 0.068 Uiso 1 1 calc R . .
H94B H 0.0562 -0.3230 0.3713 0.068 Uiso 1 1 calc R . .
C95 C 0.1313(5) -0.2788(3) 0.1049(3) 0.0567(16) Uani 1 1 d . . .
H95A H 0.0644 -0.2699 0.0947 0.068 Uiso 1 1 calc R . .
H95B H 0.1678 -0.3216 0.0950 0.068 Uiso 1 1 calc R . .
C96 C 0.3216(5) -0.0386(3) -0.0267(2) 0.0630(17) Uani 1 1 d . . .
H96A H 0.2744 -0.0031 -0.0507 0.076 Uiso 1 1 calc R . .
H96B H 0.3799 -0.0524 -0.0529 0.076 Uiso 1 1 calc R . .
C97 C 0.4193(4) 0.0755(3) 0.1399(2) 0.0528(15) Uani 1 1 d . . .
H97A H 0.3975 0.1269 0.1295 0.063 Uiso 1 1 calc R . .
H97B H 0.4909 0.0657 0.1405 0.063 Uiso 1 1 calc R . .
C98 C 0.4385(6) -0.2279(5) 0.3395(4) 0.104(3) Uani 1 1 d . . .
H98A H 0.5023 -0.2212 0.3444 0.156 Uiso 1 1 calc R . .
H98B H 0.4330 -0.2150 0.2982 0.156 Uiso 1 1 calc R . .
H98C H 0.4323 -0.2770 0.3576 0.156 Uiso 1 1 calc R . .
C99 C -0.0897(6) -0.1428(4) 0.3619(4) 0.097(3) Uani 1 1 d . . .
H99A H -0.1526 -0.1526 0.3588 0.145 Uiso 1 1 calc R . .
H99B H -0.0771 -0.0997 0.3320 0.145 Uiso 1 1 calc R . .
H99C H -0.0918 -0.1373 0.4002 0.145 Uiso 1 1 calc R . .
C100 C -0.1351(6) -0.2402(4) 0.2105(4) 0.101(3) Uani 1 1 d . . .
H10B H -0.1900 -0.2338 0.1894 0.151 Uiso 1 1 calc R . .
H10C H -0.1267 -0.1946 0.2115 0.151 Uiso 1 1 calc R . .
H10D H -0.1486 -0.2702 0.2501 0.151 Uiso 1 1 calc R . .
C101 C 0.3864(5) -0.3327(4) 0.2399(3) 0.079(2) Uani 1 1 d . . .
H10E H 0.4406 -0.3492 0.2632 0.118 Uiso 1 1 calc R . .
H10F H 0.3861 -0.2836 0.2174 0.118 Uiso 1 1 calc R . .
H10G H 0.3947 -0.3610 0.2135 0.118 Uiso 1 1 calc R . .
C102 C 0.4730(8) -0.2347(6) 0.0018(7) 0.174(6) Uani 1 1 d . . .
H10H H 0.5410 -0.2311 -0.0145 0.261 Uiso 1 1 calc R . .
H10I H 0.4451 -0.2552 -0.0208 0.261 Uiso 1 1 calc R . .
H10J H 0.4705 -0.2644 0.0420 0.261 Uiso 1 1 calc R . .
C103 C -0.0286(5) -0.0793(4) 0.0560(3) 0.0702(18) Uani 1 1 d . . .
H10K H -0.0968 -0.0815 0.0730 0.105 Uiso 1 1 calc R . .
H10L H -0.0239 -0.0663 0.0137 0.105 Uiso 1 1 calc R . .
H10M H -0.0063 -0.0442 0.0671 0.105 Uiso 1 1 calc R . .
C105 C 0.2050(11) 0.1643(6) -0.0252(6) 0.178(6) Uani 1 1 d . . .
H10N H 0.1655 0.1856 -0.0570 0.267 Uiso 1 1 calc R . .
H10O H 0.2524 0.1938 -0.0283 0.267 Uiso 1 1 calc R . .
H10P H 0.1623 0.1599 0.0118 0.267 Uiso 1 1 calc R . .
C106 C 0.5376(6) -0.1268(4) 0.1378(3) 0.083(2) Uani 1 1 d . . .
H10Q H 0.5808 -0.1469 0.1680 0.124 Uiso 1 1 calc R . .
H10R H 0.5748 -0.1298 0.1005 0.124 Uiso 1 1 calc R . .
H10S H 0.4838 -0.1529 0.1472 0.124 Uiso 1 1 calc R . .
N1 N 0.0791(3) 0.53068(19) 0.28412(16) 0.0317(9) Uani 1 1 d . . .
N2 N 0.5792(3) 0.4235(2) 0.3104(2) 0.0438(11) Uani 1 1 d . . .
N3 N 0.5649(3) 0.1198(2) 0.30274(18) 0.0367(10) Uani 1 1 d . . .
N4 N 0.0591(3) 0.2223(2) 0.30019(16) 0.0323(9) Uani 1 1 d . . .
C1 C 0.1456(4) 0.5362(2) 0.2363(2) 0.0399(12) Uani 1 1 d . . .
H1A H 0.1242 0.5508 0.1993 0.048 Uiso 1 1 calc R . .
C2 C 0.2433(3) 0.5211(2) 0.2403(2) 0.0357(11) Uani 1 1 d . . .
H2A H 0.2889 0.5276 0.2061 0.043 Uiso 1 1 calc R . .
C3 C 0.2773(3) 0.4960(2) 0.2946(2) 0.0323(11) Uani 1 1 d . . .
C4 C 0.2064(3) 0.4926(3) 0.3431(2) 0.0378(12) Uani 1 1 d . . .
H4A H 0.2251 0.4781 0.3808 0.045 Uiso 1 1 calc R . .
C5 C 0.1099(4) 0.5104(3) 0.3356(2) 0.0440(13) Uani 1 1 d . . .
H5A H 0.0624 0.5082 0.3689 0.053 Uiso 1 1 calc R . .
C6 C 0.3836(3) 0.4741(2) 0.2997(2) 0.0359(12) Uani 1 1 d . . .
C7 C 0.4534(4) 0.4792(3) 0.2518(2) 0.0469(13) Uani 1 1 d . . .
H7A H 0.4347 0.5008 0.2142 0.056 Uiso 1 1 calc R . .
C8 C 0.5502(4) 0.4531(3) 0.2585(3) 0.0498(14) Uani 1 1 d . . .
H8A H 0.5976 0.4563 0.2251 0.060 Uiso 1 1 calc R . .
C9 C 0.5125(4) 0.4180(3) 0.3588(2) 0.0470(14) Uani 1 1 d . . .
H9A H 0.5330 0.3958 0.3959 0.056 Uiso 1 1 calc R . .
C10 C 0.4155(4) 0.4449(3) 0.3537(2) 0.0385(12) Uani 1 1 d . . .
H10A H 0.3696 0.4435 0.3876 0.046 Uiso 1 1 calc R . .
C11 C 0.1174(4) 0.2260(3) 0.2496(2) 0.0388(12) Uani 1 1 d . . .
H11A H 0.0903 0.2463 0.2142 0.047 Uiso 1 1 calc R . .
C12 C 0.2160(3) 0.2007(2) 0.2489(2) 0.0345(11) Uani 1 1 d . . .
H12A H 0.2567 0.2041 0.2129 0.041 Uiso 1 1 calc R . .
C13 C 0.2572(3) 0.1704(2) 0.3000(2) 0.0343(11) Uani 1 1 d . . .
C14 C 0.1926(4) 0.1659(3) 0.3515(2) 0.0423(13) Uani 1 1 d . . .
H14A H 0.2165 0.1435 0.3877 0.051 Uiso 1 1 calc R . .
C15 C 0.0960(4) 0.1933(3) 0.3500(2) 0.0429(13) Uani 1 1 d . . .
H15A H 0.0538 0.1918 0.3852 0.051 Uiso 1 1 calc R . .
C16 C 0.3637(3) 0.1479(3) 0.3003(2) 0.0361(11) Uani 1 1 d . . .
C17 C 0.4295(3) 0.1678(3) 0.2497(2) 0.0386(12) Uani 1 1 d . . .
H17A H 0.4062 0.1922 0.2136 0.046 Uiso 1 1 calc R . .
C18 C 0.5281(4) 0.1512(3) 0.2537(2) 0.0468(14) Uani 1 1 d . . .
H18A H 0.5721 0.1631 0.2191 0.056 Uiso 1 1 calc R . .
C19 C 0.5022(4) 0.0984(3) 0.3514(2) 0.0518(15) Uani 1 1 d . . .
H19A H 0.5271 0.0739 0.3871 0.062 Uiso 1 1 calc R . .
C20 C 0.4040(4) 0.1116(3) 0.3497(2) 0.0452(13) Uani 1 1 d . . .
H20A H 0.3621 0.0948 0.3843 0.054 Uiso 1 1 calc R . .
C21 C -0.0485(3) 0.4699(3) 0.2839(2) 0.0389(12) Uani 1 1 d . . .
C22 C -0.0724(4) 0.4243(3) 0.3368(2) 0.0410(12) Uani 1 1 d . . .
H22A H -0.0864 0.4400 0.3703 0.049 Uiso 1 1 calc R . .
C23 C -0.0766(3) 0.3557(3) 0.3424(2) 0.0375(12) Uani 1 1 d . . .
H23A H -0.0923 0.3248 0.3796 0.045 Uiso 1 1 calc R . .
C24 C -0.0580(3) 0.3315(3) 0.2938(2) 0.0352(12) Uani 1 1 d . . .
C25 C -0.0465(4) 0.3818(3) 0.2398(2) 0.0431(13) Uani 1 1 d . . .
H25A H -0.0430 0.3688 0.2057 0.052 Uiso 1 1 calc R . .
C26 C -0.0403(4) 0.4480(3) 0.2348(2) 0.0445(13) Uani 1 1 d . . .
H26A H -0.0304 0.4803 0.1975 0.053 Uiso 1 1 calc R . .
C27 C 0.6953(4) 0.3142(3) 0.3138(2) 0.0457(13) Uani 1 1 d . . .
C28 C 0.6770(4) 0.2611(3) 0.3640(3) 0.0491(14) Uani 1 1 d . . .
H28A H 0.6668 0.2700 0.4005 0.059 Uiso 1 1 calc R . .
C29 C 0.6736(4) 0.1955(3) 0.3618(3) 0.0492(14) Uani 1 1 d . . .
H29A H 0.6616 0.1595 0.3966 0.059 Uiso 1 1 calc R . .
C30 C 0.6876(4) 0.1820(3) 0.3091(3) 0.0478(14) Uani 1 1 d . . .
C31 C 0.7134(4) 0.2342(3) 0.2588(2) 0.0461(13) Uani 1 1 d . . .
H31A H 0.7299 0.2243 0.2226 0.055 Uiso 1 1 calc R . .
C32 C 0.7151(4) 0.2989(3) 0.2615(3) 0.0480(14) Uani 1 1 d . . .
H32A H 0.7301 0.3344 0.2269 0.058 Uiso 1 1 calc R . .
C33 C -0.0270(4) 0.5394(3) 0.2794(2) 0.0463(13) Uani 1 1 d . . .
H33A H -0.0677 0.5574 0.3107 0.056 Uiso 1 1 calc R . .
H33B H -0.0423 0.5733 0.2418 0.056 Uiso 1 1 calc R . .
C34 C -0.0488(3) 0.2555(3) 0.3004(2) 0.0384(12) Uani 1 1 d . . .
H34A H -0.0745 0.2494 0.2681 0.046 Uiso 1 1 calc R . .
H34B H -0.0868 0.2328 0.3372 0.046 Uiso 1 1 calc R . .
C35 C 0.6695(4) 0.1141(3) 0.3050(3) 0.0501(14) Uani 1 1 d . . .
H35A H 0.7085 0.1039 0.2697 0.060 Uiso 1 1 calc R . .
H35B H 0.6901 0.0753 0.3390 0.060 Uiso 1 1 calc R . .
C36 C 0.6833(4) 0.3882(3) 0.3159(3) 0.0548(15) Uani 1 1 d . . .
H36A H 0.7007 0.3881 0.3530 0.066 Uiso 1 1 calc R . .
H36B H 0.7274 0.4139 0.2839 0.066 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 F1 1.542(5) . ?
P1 F2 1.563(5) . ?
P1 F5 1.571(5) . ?
P1 F6 1.588(4) . ?
P1 F4 1.595(5) . ?
P1 F3 1.613(5) . ?
P2 F8 1.509(6) . ?
P2 F7 1.511(8) . ?
P2 F12 1.528(6) . ?
P2 F9 1.544(6) . ?
P2 F11 1.589(7) . ?
P2 F10 1.591(6) . ?
P3 F13 1.467(7) . ?
P3 F18 1.481(7) . ?
P3 F16 1.488(10) . ?
P3 F17 1.500(6) . ?
P3 F15 1.520(8) . ?
P3 F14 1.585(10) . ?
P4 F20 1.521(6) 2_566 ?
P4 F20 1.521(6) . ?
P4 F19 1.550(6) 2_566 ?
P4 F19 1.550(6) . ?
P4 F21 1.581(5) 2_566 ?
P4 F21 1.581(5) . ?
P5 F26 1.415(10) . ?
P5 F22 1.568(12) . ?
P5 F25 1.619(15) . ?
P5 F23 1.682(15) . ?
P5 F27 1.726(10) . ?
P5 F24 1.752(15) . ?
O1 C41 1.382(5) . ?
O1 C47 1.439(6) . ?
O2 C48 1.430(6) . ?
O2 C49 1.442(6) . ?
O3 C51 1.384(7) . ?
O3 C50 1.426(6) . ?
O4 C52 1.336(7) . ?
O4 C53 1.401(6) . ?
O5 C63 1.374(6) . ?
O5 C54 1.389(6) . ?
O6 C66 1.362(7) . ?
O6 C55 1.426(8) . ?
O7 C56 1.410(9) . ?
O7 C57 1.448(9) . ?
O8 C58 1.389(10) . ?
O8 C59 1.398(8) . ?
O9 C60 1.419(8) . ?
O9 C61 1.449(9) . ?
O10 C46 1.340(6) . ?
O10 C62 1.479(7) . ?
O11 C72 1.373(7) . ?
O11 C98 1.409(9) . ?
O12 C99 1.374(8) . ?
O12 C69 1.392(7) . ?
O13 C75 1.367(7) . ?
O13 C100 1.436(8) . ?
O14 C78 1.361(6) . ?
O14 C101 1.445(8) . ?
O15 C81 1.361(6) . ?
O15 C103 1.411(7) . ?
O16 C102 1.269(11) . ?
O16 C84 1.356(7) . ?
O17 C105 1.353(11) . ?
O17 C90 1.377(7) . ?
O18 C87 1.360(7) . ?
O18 C106 1.405(8) . ?
C37 C46 1.405(7) . ?
C37 C38 1.412(7) . ?
C37 C42 1.432(7) . ?
C38 C39 1.380(7) . ?
C38 H38A 0.9500 . ?
C39 C40 1.390(7) . ?
C39 H39A 0.9500 . ?
C40 C41 1.354(7) . ?
C40 H40A 0.9500 . ?
C41 C42 1.425(7) . ?
C42 C43 1.400(7) . ?
C43 C44 1.368(7) . ?
C43 H43A 0.9500 . ?
C44 C45 1.419(7) . ?
C44 H44A 0.9500 . ?
C45 C46 1.379(7) . ?
C45 H45A 0.9500 . ?
C47 C48 1.491(7) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 C50 1.484(8) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 C52 1.492(9) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 H52A 0.9500 . ?
C53 C54 1.501(8) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 C56 1.469(11) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 C58 1.425(11) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59 C60 1.466(10) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C61 C62 1.456(9) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 C68 1.375(7) . ?
C63 C64 1.403(7) . ?
C64 C65 1.391(8) . ?
C64 H64A 0.9500 . ?
C65 C66 1.384(8) . ?
C65 C97 1.511(7) . ?
C66 C67 1.408(8) . ?
C67 C68 1.359(7) . ?
C67 H67A 0.9500 . ?
C68 C93 1.519(7) . ?
C69 C74 1.362(8) . ?
C69 C70 1.390(8) . ?
C70 C71 1.381(8) . ?
C70 C94 1.529(7) . ?
C71 C72 1.392(8) . ?
C71 H71A 0.9500 . ?
C72 C73 1.387(8) . ?
C73 C74 1.397(8) . ?
C73 C93 1.516(7) . ?
C74 H74A 0.9500 . ?
C75 C80 1.372(8) . ?
C75 C76 1.376(8) . ?
C76 C77 1.417(7) . ?
C76 C95 1.498(8) . ?
C77 C78 1.420(7) . ?
C77 H77A 0.9500 . ?
C78 C79 1.353(8) . ?
C79 C80 1.441(8) . ?
C79 C94 1.518(7) . ?
C80 H80A 0.9500 . ?
C81 C82 1.369(8) . ?
C81 C86 1.389(7) . ?
C82 C83 1.368(8) . ?
C82 C95 1.531(8) . ?
C83 C84 1.429(9) . ?
C83 H83A 0.9500 . ?
C84 C85 1.374(9) . ?
C85 C86 1.403(8) . ?
C85 C96 1.511(8) . ?
C86 H86A 0.9500 . ?
C87 C88 1.393(8) . ?
C87 C92 1.403(8) . ?
C88 C89 1.390(9) . ?
C88 H88A 0.9500 . ?
C89 C90 1.401(9) . ?
C89 C96 1.530(8) . ?
C90 C91 1.394(8) . ?
C91 C92 1.375(8) . ?
C91 H91A 0.9500 . ?
C92 C97 1.507(8) . ?
C93 H93A 0.9900 . ?
C93 H93B 0.9900 . ?
C94 H94A 0.9900 . ?
C94 H94B 0.9900 . ?
C95 H95A 0.9900 . ?
C95 H95B 0.9900 . ?
C96 H96A 0.9900 . ?
C96 H96B 0.9900 . ?
C97 H97A 0.9900 . ?
C97 H97B 0.9900 . ?
C98 H98A 0.9800 . ?
C98 H98B 0.9800 . ?
C98 H98C 0.9800 . ?
C99 H99A 0.9800 . ?
C99 H99B 0.9800 . ?
C99 H99C 0.9800 . ?
C100 H10B 0.9800 . ?
C100 H10C 0.9800 . ?
C100 H10D 0.9800 . ?
C101 H10E 0.9800 . ?
C101 H10F 0.9800 . ?
C101 H10G 0.9800 . ?
C102 H10H 0.9800 . ?
C102 H10I 0.9800 . ?
C102 H10J 0.9800 . ?
C103 H10K 0.9800 . ?
C103 H10L 0.9800 . ?
C103 H10M 0.9800 . ?
C105 H10N 0.9800 . ?
C105 H10O 0.9800 . ?
C105 H10P 0.9800 . ?
C106 H10Q 0.9800 . ?
C106 H10R 0.9800 . ?
C106 H10S 0.9800 . ?
N1 C5 1.329(6) . ?
N1 C1 1.349(6) . ?
N1 C33 1.496(6) . ?
N2 C8 1.326(7) . ?
N2 C9 1.360(7) . ?
N2 C36 1.499(6) . ?
N3 C18 1.318(6) . ?
N3 C19 1.358(7) . ?
N3 C35 1.471(6) . ?
N4 C15 1.329(6) . ?
N4 C11 1.344(6) . ?
N4 C34 1.525(6) . ?
C1 C2 1.363(7) . ?
C1 H1A 0.9500 . ?
C2 C3 1.406(7) . ?
C2 H2A 0.9500 . ?
C3 C4 1.397(6) . ?
C3 C6 1.489(6) . ?
C4 C5 1.365(7) . ?
C4 H4A 0.9500 . ?
C5 H5A 0.9500 . ?
C6 C7 1.376(7) . ?
C6 C10 1.389(7) . ?
C7 C8 1.375(7) . ?
C7 H7A 0.9500 . ?
C8 H8A 0.9500 . ?
C9 C10 1.373(7) . ?
C9 H9A 0.9500 . ?
C10 H10A 0.9500 . ?
C11 C12 1.374(7) . ?
C11 H11A 0.9500 . ?
C12 C13 1.388(7) . ?
C12 H12A 0.9500 . ?
C13 C14 1.403(7) . ?
C13 C16 1.475(7) . ?
C14 C15 1.358(7) . ?
C14 H14A 0.9500 . ?
C15 H15A 0.9500 . ?
C16 C20 1.361(7) . ?
C16 C17 1.408(7) . ?
C17 C18 1.375(7) . ?
C17 H17A 0.9500 . ?
C18 H18A 0.9500 . ?
C19 C20 1.362(7) . ?
C19 H19A 0.9500 . ?
C20 H20A 0.9500 . ?
C21 C22 1.370(7) . ?
C21 C26 1.397(7) . ?
C21 C33 1.492(7) . ?
C22 C23 1.386(7) . ?
C22 H22A 0.9500 . ?
C23 C24 1.396(7) . ?
C23 H23A 0.9500 . ?
C24 C25 1.402(7) . ?
C24 C34 1.495(7) . ?
C25 C26 1.348(7) . ?
C25 H25A 0.9500 . ?
C26 H26A 0.9500 . ?
C27 C28 1.385(8) . ?
C27 C32 1.386(8) . ?
C27 C36 1.506(8) . ?
C28 C29 1.378(8) . ?
C28 H28A 0.9500 . ?
C29 C30 1.382(8) . ?
C29 H29A 0.9500 . ?
C30 C31 1.402(8) . ?
C30 C35 1.512(8) . ?
C31 C32 1.357(7) . ?
C31 H31A 0.9500 . ?
C32 H32A 0.9500 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9900 . ?
C36 H36B 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
F1 P1 F2 94.8(4) . . ?
F1 P1 F5 89.6(3) . . ?
F2 P1 F5 89.0(3) . . ?
F1 P1 F6 90.9(3) . . ?
F2 P1 F6 90.1(3) . . ?
F5 P1 F6 179.0(3) . . ?
F1 P1 F4 89.7(4) . . ?
F2 P1 F4 175.3(3) . . ?
F5 P1 F4 92.3(3) . . ?
F6 P1 F4 88.6(3) . . ?
F1 P1 F3 176.8(4) . . ?
F2 P1 F3 88.1(3) . . ?
F5 P1 F3 89.1(3) . . ?
F6 P1 F3 90.4(3) . . ?
F4 P1 F3 87.4(3) . . ?
F8 P2 F7 91.6(6) . . ?
F8 P2 F12 88.0(4) . . ?
F7 P2 F12 92.3(5) . . ?
F8 P2 F9 175.1(5) . . ?
F7 P2 F9 92.2(5) . . ?
F12 P2 F9 95.0(5) . . ?
F8 P2 F11 88.0(5) . . ?
F7 P2 F11 178.9(6) . . ?
F12 P2 F11 88.6(3) . . ?
F9 P2 F11 88.2(4) . . ?
F8 P2 F10 89.1(3) . . ?
F7 P2 F10 93.7(5) . . ?
F12 P2 F10 173.3(4) . . ?
F9 P2 F10 87.6(4) . . ?
F11 P2 F10 85.3(4) . . ?
F13 P3 F18 89.3(7) . . ?
F13 P3 F16 82.7(6) . . ?
F18 P3 F16 170.4(8) . . ?
F13 P3 F17 90.9(8) . . ?
F18 P3 F17 86.5(5) . . ?
F16 P3 F17 99.0(8) . . ?
F13 P3 F15 163.9(8) . . ?
F18 P3 F15 104.6(8) . . ?
F16 P3 F15 84.0(7) . . ?
F17 P3 F15 82.1(6) . . ?
F13 P3 F14 115.1(10) . . ?
F18 P3 F14 79.9(6) . . ?
F16 P3 F14 98.5(7) . . ?
F17 P3 F14 150.1(8) . . ?
F15 P3 F14 75.9(6) . . ?
F20 P4 F20 179.998(2) 2_566 . ?
F20 P4 F19 93.5(4) 2_566 2_566 ?
F20 P4 F19 86.5(4) . 2_566 ?
F20 P4 F19 86.5(4) 2_566 . ?
F20 P4 F19 93.5(4) . . ?
F19 P4 F19 179.998(1) 2_566 . ?
F20 P4 F21 90.3(4) 2_566 2_566 ?
F20 P4 F21 89.7(4) . 2_566 ?
F19 P4 F21 90.5(3) 2_566 2_566 ?
F19 P4 F21 89.5(3) . 2_566 ?
F20 P4 F21 89.7(4) 2_566 . ?
F20 P4 F21 90.3(4) . . ?
F19 P4 F21 89.5(3) 2_566 . ?
F19 P4 F21 90.5(3) . . ?
F21 P4 F21 179.998(1) 2_566 . ?
F26 P5 F22 98.3(9) . . ?
F26 P5 F25 93.6(9) . . ?
F22 P5 F25 96.6(9) . . ?
F26 P5 F23 167.5(11) . . ?
F22 P5 F23 90.7(9) . . ?
F25 P5 F23 93.8(8) . . ?
F26 P5 F27 81.0(7) . . ?
F22 P5 F27 168.1(8) . . ?
F25 P5 F27 95.3(7) . . ?
F23 P5 F27 88.4(8) . . ?
F26 P5 F24 88.8(7) . . ?
F22 P5 F24 88.0(7) . . ?
F25 P5 F24 174.4(9) . . ?
F23 P5 F24 82.9(10) . . ?
F27 P5 F24 80.1(7) . . ?
C41 O1 C47 117.2(4) . . ?
C48 O2 C49 114.1(4) . . ?
C51 O3 C50 110.9(4) . . ?
C52 O4 C53 112.7(5) . . ?
C63 O5 C54 119.5(4) . . ?
C66 O6 C55 118.3(5) . . ?
C56 O7 C57 107.6(7) . . ?
C58 O8 C59 114.2(6) . . ?
C60 O9 C61 109.3(5) . . ?
C46 O10 C62 116.0(4) . . ?
C72 O11 C98 116.5(5) . . ?
C99 O12 C69 117.0(5) . . ?
C75 O13 C100 118.4(5) . . ?
C78 O14 C101 117.5(5) . . ?
C81 O15 C103 116.6(5) . . ?
C102 O16 C84 117.6(7) . . ?
C105 O17 C90 118.0(6) . . ?
C87 O18 C106 117.0(5) . . ?
C46 C37 C38 121.3(5) . . ?
C46 C37 C42 119.3(5) . . ?
C38 C37 C42 119.3(5) . . ?
C39 C38 C37 118.8(5) . . ?
C39 C38 H38A 120.6 . . ?
C37 C38 H38A 120.6 . . ?
C38 C39 C40 122.6(5) . . ?
C38 C39 H39A 118.7 . . ?
C40 C39 H39A 118.7 . . ?
C41 C40 C39 119.7(5) . . ?
C41 C40 H40A 120.1 . . ?
C39 C40 H40A 120.1 . . ?
C40 C41 O1 124.9(5) . . ?
C40 C41 C42 121.1(4) . . ?
O1 C41 C42 114.0(4) . . ?
C43 C42 C41 122.1(4) . . ?
C43 C42 C37 119.4(4) . . ?
C41 C42 C37 118.5(4) . . ?
C44 C43 C42 120.0(5) . . ?
C44 C43 H43A 120.0 . . ?
C42 C43 H43A 120.0 . . ?
C43 C44 C45 121.2(5) . . ?
C43 C44 H44A 119.4 . . ?
C45 C44 H44A 119.4 . . ?
C46 C45 C44 119.5(5) . . ?
C46 C45 H45A 120.3 . . ?
C44 C45 H45A 120.3 . . ?
O10 C46 C45 123.7(5) . . ?
O10 C46 C37 115.9(5) . . ?
C45 C46 C37 120.5(5) . . ?
O1 C47 C48 109.3(4) . . ?
O1 C47 H47A 109.8 . . ?
C48 C47 H47A 109.8 . . ?
O1 C47 H47B 109.8 . . ?
C48 C47 H47B 109.8 . . ?
H47A C47 H47B 108.3 . . ?
O2 C48 C47 108.4(4) . . ?
O2 C48 H48A 110.0 . . ?
C47 C48 H48A 110.0 . . ?
O2 C48 H48B 110.0 . . ?
C47 C48 H48B 110.0 . . ?
H48A C48 H48B 108.4 . . ?
O2 C49 C50 109.0(5) . . ?
O2 C49 H49A 109.9 . . ?
C50 C49 H49A 109.9 . . ?
O2 C49 H49B 109.9 . . ?
C50 C49 H49B 109.9 . . ?
H49A C49 H49B 108.3 . . ?
O3 C50 C49 110.7(5) . . ?
O3 C50 H50A 109.5 . . ?
C49 C50 H50A 109.5 . . ?
O3 C50 H50B 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 108.1 . . ?
O3 C51 C52 113.0(6) . . ?
O3 C51 H51A 109.0 . . ?
C52 C51 H51A 109.0 . . ?
O3 C51 H51B 109.0 . . ?
C52 C51 H51B 109.0 . . ?
H51A C51 H51B 107.8 . . ?
O4 C52 C51 118.6(6) . . ?
O4 C52 H52A 120.7 . . ?
C51 C52 H52A 120.7 . . ?
O4 C53 C54 108.6(5) . . ?
O4 C53 H53A 110.0 . . ?
C54 C53 H53A 110.0 . . ?
O4 C53 H53B 110.0 . . ?
C54 C53 H53B 110.0 . . ?
H53A C53 H53B 108.3 . . ?
O5 C54 C53 108.3(5) . . ?
O5 C54 H54A 110.0 . . ?
C53 C54 H54A 110.0 . . ?
O5 C54 H54B 110.0 . . ?
C53 C54 H54B 110.0 . . ?
H54A C54 H54B 108.4 . . ?
O6 C55 C56 109.4(7) . . ?
O6 C55 H55A 109.8 . . ?
C56 C55 H55A 109.8 . . ?
O6 C55 H55B 109.8 . . ?
C56 C55 H55B 109.8 . . ?
H55A C55 H55B 108.2 . . ?
O7 C56 C55 110.4(8) . . ?
O7 C56 H56A 109.6 . . ?
C55 C56 H56A 109.6 . . ?
O7 C56 H56B 109.6 . . ?
C55 C56 H56B 109.6 . . ?
H56A C56 H56B 108.1 . . ?
C58 C57 O7 109.6(7) . . ?
C58 C57 H57A 109.8 . . ?
O7 C57 H57A 109.8 . . ?
C58 C57 H57B 109.8 . . ?
O7 C57 H57B 109.8 . . ?
H57A C57 H57B 108.2 . . ?
O8 C58 C57 114.1(8) . . ?
O8 C58 H58A 108.7 . . ?
C57 C58 H58A 108.7 . . ?
O8 C58 H58B 108.7 . . ?
C57 C58 H58B 108.7 . . ?
H58A C58 H58B 107.6 . . ?
O8 C59 C60 108.8(6) . . ?
O8 C59 H59A 109.9 . . ?
C60 C59 H59A 109.9 . . ?
O8 C59 H59B 109.9 . . ?
C60 C59 H59B 109.9 . . ?
H59A C59 H59B 108.3 . . ?
O9 C60 C59 109.8(7) . . ?
O9 C60 H60A 109.7 . . ?
C59 C60 H60A 109.7 . . ?
O9 C60 H60B 109.7 . . ?
C59 C60 H60B 109.7 . . ?
H60A C60 H60B 108.2 . . ?
O9 C61 C62 108.1(7) . . ?
O9 C61 H61A 110.1 . . ?
C62 C61 H61A 110.1 . . ?
O9 C61 H61B 110.1 . . ?
C62 C61 H61B 110.1 . . ?
H61A C61 H61B 108.4 . . ?
C61 C62 O10 110.7(6) . . ?
C61 C62 H62A 109.5 . . ?
O10 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
O10 C62 H62B 109.5 . . ?
H62A C62 H62B 108.1 . . ?
O5 C63 C68 117.4(5) . . ?
O5 C63 C64 121.6(5) . . ?
C68 C63 C64 120.9(5) . . ?
C65 C64 C63 120.4(5) . . ?
C65 C64 H64A 119.8 . . ?
C63 C64 H64A 119.8 . . ?
C66 C65 C64 118.4(5) . . ?
C66 C65 C97 121.4(5) . . ?
C64 C65 C97 120.2(5) . . ?
O6 C66 C65 117.5(5) . . ?
O6 C66 C67 122.6(5) . . ?
C65 C66 C67 119.9(5) . . ?
C68 C67 C66 121.8(5) . . ?
C68 C67 H67A 119.1 . . ?
C66 C67 H67A 119.1 . . ?
C67 C68 C63 118.6(5) . . ?
C67 C68 C93 122.3(5) . . ?
C63 C68 C93 119.1(5) . . ?
C74 C69 C70 121.6(6) . . ?
C74 C69 O12 123.5(6) . . ?
C70 C69 O12 114.9(5) . . ?
C71 C70 C69 117.0(5) . . ?
C71 C70 C94 120.9(5) . . ?
C69 C70 C94 122.0(5) . . ?
C70 C71 C72 122.1(6) . . ?
C70 C71 H71A 118.9 . . ?
C72 C71 H71A 118.9 . . ?
O11 C72 C73 117.3(5) . . ?
O11 C72 C71 122.7(6) . . ?
C73 C72 C71 120.0(5) . . ?
C72 C73 C74 117.7(5) . . ?
C72 C73 C93 121.6(5) . . ?
C74 C73 C93 120.7(6) . . ?
C69 C74 C73 121.5(6) . . ?
C69 C74 H74A 119.2 . . ?
C73 C74 H74A 119.2 . . ?
O13 C75 C80 120.5(5) . . ?
O13 C75 C76 118.6(5) . . ?
C80 C75 C76 120.8(5) . . ?
C75 C76 C77 119.2(5) . . ?
C75 C76 C95 123.3(5) . . ?
C77 C76 C95 117.4(5) . . ?
C76 C77 C78 119.3(5) . . ?
C76 C77 H77A 120.4 . . ?
C78 C77 H77A 120.4 . . ?
C79 C78 O14 117.0(5) . . ?
C79 C78 C77 121.6(5) . . ?
O14 C78 C77 121.3(5) . . ?
C78 C79 C80 117.9(5) . . ?
C78 C79 C94 121.9(5) . . ?
C80 C79 C94 120.2(5) . . ?
C75 C80 C79 121.2(5) . . ?
C75 C80 H80A 119.4 . . ?
C79 C80 H80A 119.4 . . ?
O15 C81 C82 116.0(5) . . ?
O15 C81 C86 125.0(5) . . ?
C82 C81 C86 119.0(5) . . ?
C83 C82 C81 120.0(6) . . ?
C83 C82 C95 120.5(6) . . ?
C81 C82 C95 119.4(5) . . ?
C82 C83 C84 120.2(6) . . ?
C82 C83 H83A 119.9 . . ?
C84 C83 H83A 119.9 . . ?
O16 C84 C85 114.0(6) . . ?
O16 C84 C83 124.5(7) . . ?
C85 C84 C83 121.4(6) . . ?
C84 C85 C86 115.6(6) . . ?
C84 C85 C96 123.4(6) . . ?
C86 C85 C96 120.9(6) . . ?
C81 C86 C85 123.8(6) . . ?
C81 C86 H86A 118.1 . . ?
C85 C86 H86A 118.1 . . ?
O18 C87 C88 124.9(6) . . ?
O18 C87 C92 115.7(5) . . ?
C88 C87 C92 119.4(6) . . ?
C89 C88 C87 122.0(6) . . ?
C89 C88 H88A 119.0 . . ?
C87 C88 H88A 119.0 . . ?
C88 C89 C90 118.1(6) . . ?
C88 C89 C96 121.7(6) . . ?
C90 C89 C96 120.2(6) . . ?
O17 C90 C91 124.1(6) . . ?
O17 C90 C89 116.4(6) . . ?
C91 C90 C89 119.5(6) . . ?
C92 C91 C90 122.3(6) . . ?
C92 C91 H91A 118.9 . . ?
C90 C91 H91A 118.9 . . ?
C91 C92 C87 118.5(6) . . ?
C91 C92 C97 122.7(6) . . ?
C87 C92 C97 118.7(6) . . ?
C73 C93 C68 111.5(4) . . ?
C73 C93 H93A 109.3 . . ?
C68 C93 H93A 109.3 . . ?
C73 C93 H93B 109.3 . . ?
C68 C93 H93B 109.3 . . ?
H93A C93 H93B 108.0 . . ?
C79 C94 C70 110.8(4) . . ?
C79 C94 H94A 109.5 . . ?
C70 C94 H94A 109.5 . . ?
C79 C94 H94B 109.5 . . ?
C70 C94 H94B 109.5 . . ?
H94A C94 H94B 108.1 . . ?
C76 C95 C82 113.4(4) . . ?
C76 C95 H95A 108.9 . . ?
C82 C95 H95A 108.9 . . ?
C76 C95 H95B 108.9 . . ?
C82 C95 H95B 108.9 . . ?
H95A C95 H95B 107.7 . . ?
C85 C96 C89 109.9(5) . . ?
C85 C96 H96A 109.7 . . ?
C89 C96 H96A 109.7 . . ?
C85 C96 H96B 109.7 . . ?
C89 C96 H96B 109.7 . . ?
H96A C96 H96B 108.2 . . ?
C92 C97 C65 112.4(4) . . ?
C92 C97 H97A 109.1 . . ?
C65 C97 H97A 109.1 . . ?
C92 C97 H97B 109.1 . . ?
C65 C97 H97B 109.1 . . ?
H97A C97 H97B 107.9 . . ?
O11 C98 H98A 109.5 . . ?
O11 C98 H98B 109.5 . . ?
H98A C98 H98B 109.5 . . ?
O11 C98 H98C 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
O12 C99 H99A 109.5 . . ?
O12 C99 H99B 109.5 . . ?
H99A C99 H99B 109.5 . . ?
O12 C99 H99C 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?
O13 C100 H10B 109.5 . . ?
O13 C100 H10C 109.5 . . ?
H10B C100 H10C 109.5 . . ?
O13 C100 H10D 109.5 . . ?
H10B C100 H10D 109.5 . . ?
H10C C100 H10D 109.5 . . ?
O14 C101 H10E 109.5 . . ?
O14 C101 H10F 109.5 . . ?
H10E C101 H10F 109.5 . . ?
O14 C101 H10G 109.5 . . ?
H10E C101 H10G 109.5 . . ?
H10F C101 H10G 109.5 . . ?
O16 C102 H10H 109.5 . . ?
O16 C102 H10I 109.5 . . ?
H10H C102 H10I 109.5 . . ?
O16 C102 H10J 109.5 . . ?
H10H C102 H10J 109.5 . . ?
H10I C102 H10J 109.5 . . ?
O15 C103 H10K 109.5 . . ?
O15 C103 H10L 109.5 . . ?
H10K C103 H10L 109.5 . . ?
O15 C103 H10M 109.5 . . ?
H10K C103 H10M 109.5 . . ?
H10L C103 H10M 109.5 . . ?
O17 C105 H10N 109.5 . . ?
O17 C105 H10O 109.5 . . ?
H10N C105 H10O 109.5 . . ?
O17 C105 H10P 109.5 . . ?
H10N C105 H10P 109.5 . . ?
H10O C105 H10P 109.5 . . ?
O18 C106 H10Q 109.5 . . ?
O18 C106 H10R 109.5 . . ?
H10Q C106 H10R 109.5 . . ?
O18 C106 H10S 109.5 . . ?
H10Q C106 H10S 109.5 . . ?
H10R C106 H10S 109.5 . . ?
C5 N1 C1 119.0(4) . . ?
C5 N1 C33 120.6(4) . . ?
C1 N1 C33 119.9(4) . . ?
C8 N2 C9 120.1(4) . . ?
C8 N2 C36 120.2(5) . . ?
C9 N2 C36 119.3(5) . . ?
C18 N3 C19 117.9(4) . . ?
C18 N3 C35 120.4(4) . . ?
C19 N3 C35 121.5(4) . . ?
C15 N4 C11 120.5(4) . . ?
C15 N4 C34 119.7(4) . . ?
C11 N4 C34 119.7(4) . . ?
N1 C1 C2 120.8(5) . . ?
N1 C1 H1A 119.6 . . ?
C2 C1 H1A 119.6 . . ?
C1 C2 C3 120.8(4) . . ?
C1 C2 H2A 119.6 . . ?
C3 C2 H2A 119.6 . . ?
C4 C3 C2 116.7(4) . . ?
C4 C3 C6 122.0(4) . . ?
C2 C3 C6 121.3(4) . . ?
C5 C4 C3 119.1(5) . . ?
C5 C4 H4A 120.4 . . ?
C3 C4 H4A 120.4 . . ?
N1 C5 C4 123.3(5) . . ?
N1 C5 H5A 118.3 . . ?
C4 C5 H5A 118.3 . . ?
C7 C6 C10 117.6(5) . . ?
C7 C6 C3 121.9(5) . . ?
C10 C6 C3 120.5(4) . . ?
C8 C7 C6 119.9(5) . . ?
C8 C7 H7A 120.1 . . ?
C6 C7 H7A 120.1 . . ?
N2 C8 C7 121.8(5) . . ?
N2 C8 H8A 119.1 . . ?
C7 C8 H8A 119.1 . . ?
N2 C9 C10 119.7(5) . . ?
N2 C9 H9A 120.2 . . ?
C10 C9 H9A 120.2 . . ?
C9 C10 C6 120.9(5) . . ?
C9 C10 H10A 119.6 . . ?
C6 C10 H10A 119.6 . . ?
N4 C11 C12 120.1(4) . . ?
N4 C11 H11A 119.9 . . ?
C12 C11 H11A 119.9 . . ?
C11 C12 C13 121.0(4) . . ?
C11 C12 H12A 119.5 . . ?
C13 C12 H12A 119.5 . . ?
C12 C13 C14 116.4(4) . . ?
C12 C13 C16 121.9(4) . . ?
C14 C13 C16 121.5(4) . . ?
C15 C14 C13 120.3(5) . . ?
C15 C14 H14A 119.8 . . ?
C13 C14 H14A 119.8 . . ?
N4 C15 C14 121.5(5) . . ?
N4 C15 H15A 119.2 . . ?
C14 C15 H15A 119.2 . . ?
C20 C16 C17 116.4(5) . . ?
C20 C16 C13 122.3(5) . . ?
C17 C16 C13 121.1(4) . . ?
C18 C17 C16 118.6(5) . . ?
C18 C17 H17A 120.7 . . ?
C16 C17 H17A 120.7 . . ?
N3 C18 C17 123.7(5) . . ?
N3 C18 H18A 118.2 . . ?
C17 C18 H18A 118.2 . . ?
N3 C19 C20 120.7(5) . . ?
N3 C19 H19A 119.6 . . ?
C20 C19 H19A 119.6 . . ?
C16 C20 C19 122.4(5) . . ?
C16 C20 H20A 118.8 . . ?
C19 C20 H20A 118.8 . . ?
C22 C21 C26 118.1(5) . . ?
C22 C21 C33 120.6(5) . . ?
C26 C21 C33 121.2(5) . . ?
C21 C22 C23 121.1(5) . . ?
C21 C22 H22A 119.5 . . ?
C23 C22 H22A 119.5 . . ?
C22 C23 C24 120.7(5) . . ?
C22 C23 H23A 119.7 . . ?
C24 C23 H23A 119.7 . . ?
C23 C24 C25 116.5(5) . . ?
C23 C24 C34 120.6(4) . . ?
C25 C24 C34 122.9(5) . . ?
C26 C25 C24 122.0(5) . . ?
C26 C25 H25A 119.0 . . ?
C24 C25 H25A 119.0 . . ?
C25 C26 C21 120.7(5) . . ?
C25 C26 H26A 119.6 . . ?
C21 C26 H26A 119.6 . . ?
C28 C27 C32 118.4(5) . . ?
C28 C27 C36 120.3(5) . . ?
C32 C27 C36 121.0(5) . . ?
C29 C28 C27 120.8(5) . . ?
C29 C28 H28A 119.6 . . ?
C27 C28 H28A 119.6 . . ?
C28 C29 C30 120.3(6) . . ?
C28 C29 H29A 119.9 . . ?
C30 C29 H29A 119.9 . . ?
C29 C30 C31 118.7(5) . . ?
C29 C30 C35 121.0(5) . . ?
C31 C30 C35 120.2(5) . . ?
C32 C31 C30 120.2(5) . . ?
C32 C31 H31A 119.9 . . ?
C30 C31 H31A 119.9 . . ?
C31 C32 C27 121.3(6) . . ?
C31 C32 H32A 119.3 . . ?
C27 C32 H32A 119.3 . . ?
C21 C33 N1 108.5(4) . . ?
C21 C33 H33A 110.0 . . ?
N1 C33 H33A 110.0 . . ?
C21 C33 H33B 110.0 . . ?
N1 C33 H33B 110.0 . . ?
H33A C33 H33B 108.4 . . ?
C24 C34 N4 108.0(4) . . ?
C24 C34 H34A 110.1 . . ?
N4 C34 H34A 110.1 . . ?
C24 C34 H34B 110.1 . . ?
N4 C34 H34B 110.1 . . ?
H34A C34 H34B 108.4 . . ?
N3 C35 C30 109.6(4) . . ?
N3 C35 H35A 109.7 . . ?
C30 C35 H35A 109.7 . . ?
N3 C35 H35B 109.7 . . ?
C30 C35 H35B 109.7 . . ?
H35A C35 H35B 108.2 . . ?
N2 C36 C27 108.9(4) . . ?
N2 C36 H36A 109.9 . . ?
C27 C36 H36A 109.9 . . ?
N2 C36 H36B 109.9 . . ?
C27 C36 H36B 109.9 . . ?
H36A C36 H36B 108.3 . . ?

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
C46 C37 C38 C39 -178.0(5) . . . . ?
C42 C37 C38 C39 -0.8(7) . . . . ?
C37 C38 C39 C40 -0.4(8) . . . . ?
C38 C39 C40 C41 0.9(8) . . . . ?
C39 C40 C41 O1 177.0(5) . . . . ?
C39 C40 C41 C42 -0.3(8) . . . . ?
C47 O1 C41 C40 1.3(7) . . . . ?
C47 O1 C41 C42 178.8(4) . . . . ?
C40 C41 C42 C43 179.4(5) . . . . ?
O1 C41 C42 C43 1.8(6) . . . . ?
C40 C41 C42 C37 -0.8(7) . . . . ?
O1 C41 C42 C37 -178.4(4) . . . . ?
C46 C37 C42 C43 -1.6(7) . . . . ?
C38 C37 C42 C43 -178.8(4) . . . . ?
C46 C37 C42 C41 178.6(4) . . . . ?
C38 C37 C42 C41 1.4(7) . . . . ?
C41 C42 C43 C44 179.6(5) . . . . ?
C37 C42 C43 C44 -0.3(7) . . . . ?
C42 C43 C44 C45 2.2(7) . . . . ?
C43 C44 C45 C46 -2.3(8) . . . . ?
C62 O10 C46 C45 -1.1(8) . . . . ?
C62 O10 C46 C37 177.5(5) . . . . ?
C44 C45 C46 O10 178.9(5) . . . . ?
C44 C45 C46 C37 0.3(8) . . . . ?
C38 C37 C46 O10 0.0(7) . . . . ?
C42 C37 C46 O10 -177.1(4) . . . . ?
C38 C37 C46 C45 178.7(5) . . . . ?
C42 C37 C46 C45 1.5(7) . . . . ?
C41 O1 C47 C48 -172.1(4) . . . . ?
C49 O2 C48 C47 170.9(4) . . . . ?
O1 C47 C48 O2 73.6(5) . . . . ?
C48 O2 C49 C50 -160.9(4) . . . . ?
C51 O3 C50 C49 169.1(6) . . . . ?
O2 C49 C50 O3 -61.7(6) . . . . ?
C50 O3 C51 C52 163.6(6) . . . . ?
C53 O4 C52 C51 -178.6(6) . . . . ?
O3 C51 C52 O4 60.6(9) . . . . ?
C52 O4 C53 C54 -155.2(5) . . . . ?
C63 O5 C54 C53 -149.9(4) . . . . ?
O4 C53 C54 O5 64.6(5) . . . . ?
C66 O6 C55 C56 152.9(7) . . . . ?
C57 O7 C56 C55 -150.6(8) . . . . ?
O6 C55 C56 O7 64.3(10) . . . . ?
C56 O7 C57 C58 -178.6(7) . . . . ?
C59 O8 C58 C57 -75.6(9) . . . . ?
O7 C57 C58 O8 -65.0(9) . . . . ?
C58 O8 C59 C60 -154.4(7) . . . . ?
C61 O9 C60 C59 -179.4(6) . . . . ?
O8 C59 C60 O9 -77.3(8) . . . . ?
C60 O9 C61 C62 164.7(6) . . . . ?
O9 C61 C62 O10 75.3(7) . . . . ?
C46 O10 C62 C61 -177.7(6) . . . . ?
C54 O5 C63 C68 147.7(5) . . . . ?
C54 O5 C63 C64 -35.4(7) . . . . ?
O5 C63 C64 C65 -177.5(5) . . . . ?
C68 C63 C64 C65 -0.7(8) . . . . ?
C63 C64 C65 C66 -1.5(8) . . . . ?
C63 C64 C65 C97 176.3(5) . . . . ?
C55 O6 C66 C65 -146.9(6) . . . . ?
C55 O6 C66 C67 34.6(8) . . . . ?
C64 C65 C66 O6 -177.1(5) . . . . ?
C97 C65 C66 O6 5.1(8) . . . . ?
C64 C65 C66 C67 1.5(8) . . . . ?
C97 C65 C66 C67 -176.3(5) . . . . ?
O6 C66 C67 C68 179.3(5) . . . . ?
C65 C66 C67 C68 0.8(8) . . . . ?
C66 C67 C68 C63 -3.0(8) . . . . ?
C66 C67 C68 C93 178.2(5) . . . . ?
O5 C63 C68 C67 179.9(5) . . . . ?
C64 C63 C68 C67 3.0(8) . . . . ?
O5 C63 C68 C93 -1.3(7) . . . . ?
C64 C63 C68 C93 -178.3(5) . . . . ?
C99 O12 C69 C74 -7.2(8) . . . . ?
C99 O12 C69 C70 172.8(6) . . . . ?
C74 C69 C70 C71 0.3(8) . . . . ?
O12 C69 C70 C71 -179.7(5) . . . . ?
C74 C69 C70 C94 -178.0(5) . . . . ?
O12 C69 C70 C94 2.0(7) . . . . ?
C69 C70 C71 C72 -2.6(8) . . . . ?
C94 C70 C71 C72 175.7(5) . . . . ?
C98 O11 C72 C73 -151.7(6) . . . . ?
C98 O11 C72 C71 30.2(9) . . . . ?
C70 C71 C72 O11 -179.3(5) . . . . ?
C70 C71 C72 C73 2.8(9) . . . . ?
O11 C72 C73 C74 -178.6(5) . . . . ?
C71 C72 C73 C74 -0.5(8) . . . . ?
O11 C72 C73 C93 2.0(8) . . . . ?
C71 C72 C73 C93 -179.9(5) . . . . ?
C70 C69 C74 C73 1.9(8) . . . . ?
O12 C69 C74 C73 -178.1(5) . . . . ?
C72 C73 C74 C69 -1.8(8) . . . . ?
C93 C73 C74 C69 177.6(5) . . . . ?
C100 O13 C75 C80 25.8(8) . . . . ?
C100 O13 C75 C76 -156.4(6) . . . . ?
O13 C75 C76 C77 -177.4(4) . . . . ?
C80 C75 C76 C77 0.5(8) . . . . ?
O13 C75 C76 C95 5.0(8) . . . . ?
C80 C75 C76 C95 -177.2(5) . . . . ?
C75 C76 C77 C78 0.4(7) . . . . ?
C95 C76 C77 C78 178.2(5) . . . . ?
C101 O14 C78 C79 -167.5(5) . . . . ?
C101 O14 C78 C77 15.6(7) . . . . ?
C76 C77 C78 C79 -1.5(8) . . . . ?
C76 C77 C78 O14 175.2(4) . . . . ?
O14 C78 C79 C80 -175.3(4) . . . . ?
C77 C78 C79 C80 1.6(8) . . . . ?
O14 C78 C79 C94 7.6(8) . . . . ?
C77 C78 C79 C94 -175.5(5) . . . . ?
O13 C75 C80 C79 177.4(5) . . . . ?
C76 C75 C80 C79 -0.4(8) . . . . ?
C78 C79 C80 C75 -0.7(8) . . . . ?
C94 C79 C80 C75 176.5(5) . . . . ?
C103 O15 C81 C82 -169.7(5) . . . . ?
C103 O15 C81 C86 11.7(8) . . . . ?
O15 C81 C82 C83 -178.4(5) . . . . ?
C86 C81 C82 C83 0.3(8) . . . . ?
O15 C81 C82 C95 -2.2(7) . . . . ?
C86 C81 C82 C95 176.5(5) . . . . ?
C81 C82 C83 C84 0.3(8) . . . . ?
C95 C82 C83 C84 -175.8(5) . . . . ?
C102 O16 C84 C85 -167.5(9) . . . . ?
C102 O16 C84 C83 9.1(12) . . . . ?
C82 C83 C84 O16 -177.5(5) . . . . ?
C82 C83 C84 C85 -1.1(9) . . . . ?
O16 C84 C85 C86 177.9(5) . . . . ?
C83 C84 C85 C86 1.1(8) . . . . ?
O16 C84 C85 C96 -1.1(8) . . . . ?
C83 C84 C85 C96 -177.9(5) . . . . ?
O15 C81 C86 C85 178.3(5) . . . . ?
C82 C81 C86 C85 -0.2(8) . . . . ?
C84 C85 C86 C81 -0.5(8) . . . . ?
C96 C85 C86 C81 178.5(5) . . . . ?
C106 O18 C87 C88 -3.7(8) . . . . ?
C106 O18 C87 C92 176.6(5) . . . . ?
O18 C87 C88 C89 178.5(5) . . . . ?
C92 C87 C88 C89 -1.7(8) . . . . ?
C87 C88 C89 C90 4.4(8) . . . . ?
C87 C88 C89 C96 -176.1(5) . . . . ?
C105 O17 C90 C91 -7.4(11) . . . . ?
C105 O17 C90 C89 171.0(9) . . . . ?
C88 C89 C90 O17 177.2(5) . . . . ?
C96 C89 C90 O17 -2.3(8) . . . . ?
C88 C89 C90 C91 -4.3(8) . . . . ?
C96 C89 C90 C91 176.1(5) . . . . ?
O17 C90 C91 C92 -179.9(5) . . . . ?
C89 C90 C91 C92 1.8(9) . . . . ?
C90 C91 C92 C87 1.0(8) . . . . ?
C90 C91 C92 C97 -177.4(5) . . . . ?
O18 C87 C92 C91 178.8(5) . . . . ?
C88 C87 C92 C91 -1.0(8) . . . . ?
O18 C87 C92 C97 -2.8(7) . . . . ?
C88 C87 C92 C97 177.4(5) . . . . ?
C72 C73 C93 C68 73.2(7) . . . . ?
C74 C73 C93 C68 -106.1(6) . . . . ?
C67 C68 C93 C73 -104.5(6) . . . . ?
C63 C68 C93 C73 76.8(7) . . . . ?
C78 C79 C94 C70 73.9(7) . . . . ?
C80 C79 C94 C70 -103.1(6) . . . . ?
C71 C70 C94 C79 -92.8(6) . . . . ?
C69 C70 C94 C79 85.4(6) . . . . ?
C75 C76 C95 C82 116.8(6) . . . . ?
C77 C76 C95 C82 -60.9(7) . . . . ?
C83 C82 C95 C76 91.3(6) . . . . ?
C81 C82 C95 C76 -84.9(6) . . . . ?
C84 C85 C96 C89 -92.5(7) . . . . ?
C86 C85 C96 C89 88.6(7) . . . . ?
C88 C89 C96 C85 58.3(8) . . . . ?
C90 C89 C96 C85 -122.1(6) . . . . ?
C91 C92 C97 C65 107.5(6) . . . . ?
C87 C92 C97 C65 -70.8(7) . . . . ?
C66 C65 C97 C92 122.6(6) . . . . ?
C64 C65 C97 C92 -55.2(7) . . . . ?
C5 N1 C1 C2 0.2(7) . . . . ?
C33 N1 C1 C2 -172.9(4) . . . . ?
N1 C1 C2 C3 3.3(7) . . . . ?
C1 C2 C3 C4 -4.7(7) . . . . ?
C1 C2 C3 C6 175.1(4) . . . . ?
C2 C3 C4 C5 2.8(7) . . . . ?
C6 C3 C4 C5 -177.0(4) . . . . ?
C1 N1 C5 C4 -2.1(7) . . . . ?
C33 N1 C5 C4 171.0(5) . . . . ?
C3 C4 C5 N1 0.5(8) . . . . ?
C4 C3 C6 C7 -178.3(5) . . . . ?
C2 C3 C6 C7 2.0(7) . . . . ?
C4 C3 C6 C10 4.3(7) . . . . ?
C2 C3 C6 C10 -175.5(4) . . . . ?
C10 C6 C7 C8 2.9(7) . . . . ?
C3 C6 C7 C8 -174.7(5) . . . . ?
C9 N2 C8 C7 0.3(8) . . . . ?
C36 N2 C8 C7 172.9(5) . . . . ?
C6 C7 C8 N2 -1.0(8) . . . . ?
C8 N2 C9 C10 -1.6(8) . . . . ?
C36 N2 C9 C10 -174.3(5) . . . . ?
N2 C9 C10 C6 3.6(8) . . . . ?
C7 C6 C10 C9 -4.2(7) . . . . ?
C3 C6 C10 C9 173.4(5) . . . . ?
C15 N4 C11 C12 -0.8(7) . . . . ?
C34 N4 C11 C12 175.4(4) . . . . ?
N4 C11 C12 C13 0.6(7) . . . . ?
C11 C12 C13 C14 1.3(7) . . . . ?
C11 C12 C13 C16 -175.1(4) . . . . ?
C12 C13 C14 C15 -3.0(7) . . . . ?
C16 C13 C14 C15 173.4(4) . . . . ?
C11 N4 C15 C14 -1.0(7) . . . . ?
C34 N4 C15 C14 -177.2(4) . . . . ?
C13 C14 C15 N4 3.0(8) . . . . ?
C12 C13 C16 C20 -173.0(5) . . . . ?
C14 C13 C16 C20 10.8(7) . . . . ?
C12 C13 C16 C17 12.0(7) . . . . ?
C14 C13 C16 C17 -164.2(5) . . . . ?
C20 C16 C17 C18 -1.6(7) . . . . ?
C13 C16 C17 C18 173.7(5) . . . . ?
C19 N3 C18 C17 4.8(8) . . . . ?
C35 N3 C18 C17 -170.0(5) . . . . ?
C16 C17 C18 N3 -2.7(8) . . . . ?
C18 N3 C19 C20 -2.6(8) . . . . ?
C35 N3 C19 C20 172.1(5) . . . . ?
C17 C16 C20 C19 3.7(8) . . . . ?
C13 C16 C20 C19 -171.6(5) . . . . ?
N3 C19 C20 C16 -1.6(9) . . . . ?
C26 C21 C22 C23 7.9(7) . . . . ?
C33 C21 C22 C23 -169.2(4) . . . . ?
C21 C22 C23 C24 -1.0(7) . . . . ?
C22 C23 C24 C25 -7.2(7) . . . . ?
C22 C23 C24 C34 171.5(4) . . . . ?
C23 C24 C25 C26 8.8(7) . . . . ?
C34 C24 C25 C26 -169.8(5) . . . . ?
C24 C25 C26 C21 -2.1(8) . . . . ?
C22 C21 C26 C25 -6.3(7) . . . . ?
C33 C21 C26 C25 170.7(5) . . . . ?
C32 C27 C28 C29 -3.3(8) . . . . ?
C36 C27 C28 C29 170.4(5) . . . . ?
C27 C28 C29 C30 -0.5(8) . . . . ?
C28 C29 C30 C31 5.3(8) . . . . ?
C28 C29 C30 C35 -170.9(5) . . . . ?
C29 C30 C31 C32 -6.4(8) . . . . ?
C35 C30 C31 C32 169.9(5) . . . . ?
C30 C31 C32 C27 2.6(8) . . . . ?
C28 C27 C32 C31 2.3(8) . . . . ?
C36 C27 C32 C31 -171.4(5) . . . . ?
C22 C21 C33 N1 86.7(6) . . . . ?
C26 C21 C33 N1 -90.2(6) . . . . ?
C5 N1 C33 C21 -85.0(5) . . . . ?
C1 N1 C33 C21 88.0(5) . . . . ?
C23 C24 C34 N4 -93.4(5) . . . . ?
C25 C24 C34 N4 85.2(5) . . . . ?
C15 N4 C34 C24 92.8(5) . . . . ?
C11 N4 C34 C24 -83.4(5) . . . . ?
C18 N3 C35 C30 80.9(6) . . . . ?
C19 N3 C35 C30 -93.6(6) . . . . ?
C29 C30 C35 N3 83.8(6) . . . . ?
C31 C30 C35 N3 -92.3(6) . . . . ?
C8 N2 C36 C27 -84.9(6) . . . . ?
C9 N2 C36 C27 87.8(6) . . . . ?
C28 C27 C36 N2 -87.4(6) . . . . ?
C32 C27 C36 N2 86.2(6) . . . . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         0.826
_refine_diff_density_min         -0.772
_refine_diff_density_rms         0.091

# 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 -0.322 -0.178 1.000 1134 403 ' '
2 0.500 0.500 0.500 742 237 ' '
_platon_squeeze_details          
;
;


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

data_mo_40930a
_database_code_depnum_ccdc_archive 'CCDC 1047669'
_audit_update_record             
;
2015-02-05 deposited with the CCDC.
2015-07-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C166 H205 F30 N8 O26 P5'
_chemical_formula_weight         3453.22

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

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   20.5486(17)
_cell_length_b                   21.3959(19)
_cell_length_c                   24.984(2)
_cell_angle_alpha                65.6220(10)
_cell_angle_beta                 74.3130(10)
_cell_angle_gamma                66.014(2)
_cell_volume                     9071.2(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9467
_cell_measurement_theta_min      2.19
_cell_measurement_theta_max      23.25

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.264
_exptl_crystal_F_000             3620
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.146
_shelx_estimated_absorpt_T_min   0.957
_shelx_estimated_absorpt_T_max   0.986
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.668
_exptl_absorpt_correction_T_max  0.745
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            63342
_diffrn_reflns_av_unetI/netI     0.1026
_diffrn_reflns_av_R_equivalents  0.0356
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         0.902
_diffrn_reflns_theta_max         26.838
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_point_group_measured_fraction_full 0.990
_reflns_number_total             38333
_reflns_number_gt                15936
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 ? 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
; 
 w=1/[σ²(Fo²)+(0.2000P)²] 
 where P=(Fo²+2Fc²)/3 
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         38333
_refine_ls_number_parameters     2071
_refine_ls_number_restraints     91
_refine_ls_R_factor_all          0.1918
_refine_ls_R_factor_gt           0.1115
_refine_ls_wR_factor_ref         0.3579
_refine_ls_wR_factor_gt          0.3021
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

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
1 0.056 0.028 0.783 6.7 -0.5
2 0.056 0.519 0.292 7.3 -0.8
3 0.100 0.084 0.747 8.9 -0.4
4 0.500 1.000 -0.500 1755.1 425.9
5 0.311 0.453 0.054 9.2 -0.6
6 0.689 0.547 0.946 9.2 -0.5
7 0.906 0.920 0.249 10.0 -0.6
8 0.944 0.481 0.708 7.3 -0.9
9 0.950 0.980 0.212 5.8 -0.5
_platon_squeeze_details          
; 
;

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.0000 0.0000 0.5000 0.0430(4) Uani 1 2 d S . P . .
P2 P 0.13669(7) 0.61669(7) 0.11332(6) 0.0516(4) Uani 1 1 d . . . . .
P3 P 0.87412(9) 0.51455(13) 0.23606(8) 0.0899(7) Uani 1 1 d . . . . .
P4 P 0.38806(10) 0.38177(12) 0.18809(9) 0.0836(6) Uani 1 1 d . . . . .
F1 F -0.04721(17) 0.08244(15) 0.46735(13) 0.0637(8) Uani 1 1 d . . . . .
F2 F 0.06935(16) 0.02375(16) 0.48474(13) 0.0618(8) Uani 1 1 d . . . . .
F3 F -0.01996(16) 0.01609(16) 0.56066(12) 0.0580(7) Uani 1 1 d . . . . .
F4 F 0.12174(18) 0.65975(16) 0.04575(13) 0.0680(9) Uani 1 1 d . . . . .
F5 F 0.14912(19) 0.57374(17) 0.18070(14) 0.0770(10) Uani 1 1 d . . . . .
F6 F 0.07656(17) 0.58231(16) 0.12324(13) 0.0643(8) Uani 1 1 d . . . . .
F7 F 0.1939(2) 0.6515(2) 0.1051(2) 0.1016(13) Uani 1 1 d . . . . .
F8 F 0.07589(18) 0.68300(17) 0.13026(14) 0.0704(9) Uani 1 1 d . . . . .
F9 F 0.19482(18) 0.54954(19) 0.09724(17) 0.0850(11) Uani 1 1 d . . . . .
F10 F 0.9438(2) 0.5199(3) 0.2463(2) 0.1269(17) Uani 1 1 d . . . . .
F11 F 0.8062(2) 0.5026(3) 0.2267(2) 0.1283(17) Uani 1 1 d . . . . .
F12 F 0.9044(3) 0.5339(3) 0.16899(18) 0.143(2) Uani 1 1 d . . . . .
F13 F 0.8388(3) 0.5133(4) 0.2981(2) 0.149(2) Uani 1 1 d . . . . .
F14 F 0.9147(2) 0.4345(3) 0.2456(3) 0.142(2) Uani 1 1 d . . . . .
F15 F 0.8342(3) 0.6011(3) 0.2184(3) 0.195(3) Uani 1 1 d . U . . .
F16 F 0.4472(3) 0.3225(3) 0.1652(3) 0.144(2) Uani 1 1 d . . . . .
F17 F 0.3314(3) 0.4389(4) 0.2161(3) 0.187(3) Uani 1 1 d . . . . .
F18 F 0.4466(3) 0.3928(4) 0.2074(3) 0.166(2) Uani 1 1 d . . . . .
F19 F 0.3293(3) 0.3664(3) 0.1709(2) 0.1386(19) Uani 1 1 d . . . . .
F20 F 0.3961(4) 0.4399(3) 0.1278(2) 0.161(2) Uani 1 1 d . . . . .
F21 F 0.3787(3) 0.3223(3) 0.2502(2) 0.1375(18) Uani 1 1 d . . . . .
N1 N 0.1853(3) 0.6916(4) 0.6489(3) 0.0928(18) Uani 1 1 d D . . . .
H1 H 0.2299 0.6744 0.6563 0.111 Uiso 1 1 calc R U . . .
N2 N 0.2558(2) 0.6313(2) 0.31343(18) 0.0545(11) Uani 1 1 d . . . . .
N3 N 0.2895(2) 0.6127(2) 0.23022(19) 0.0550(11) Uani 1 1 d . . . . .
N4 N 0.5438(3) 0.7319(4) 0.0006(2) 0.0923(19) Uani 1 1 d . . . . .
H4 H 0.5048 0.7665 0.0079 0.111 Uiso 1 1 calc R U . . .
N5 N 0.1308(2) 0.4145(2) 0.16027(15) 0.0404(9) Uani 1 1 d . . . . .
N6 N 0.10672(19) 0.3243(2) -0.07224(15) 0.0378(8) Uani 1 1 d . . . . .
N7 N 0.1220(2) 0.0104(2) 0.11399(16) 0.0431(9) Uani 1 1 d . . . . .
N8 N 0.1420(2) 0.1027(2) 0.34638(15) 0.0428(9) Uani 1 1 d . . . . .
O1 O 0.1527(2) 0.8200(3) 0.22477(18) 0.0787(12) Uani 1 1 d . . . . .
O2 O 0.07493(19) 0.86852(19) 0.13871(16) 0.0601(10) Uani 1 1 d . . . . .
O3 O -0.05555(17) 0.99024(18) 0.09899(15) 0.0515(8) Uani 1 1 d . . . . .
O4 O -0.09572(16) 1.13136(17) 0.10696(14) 0.0467(8) Uani 1 1 d . . . . .
O5 O -0.00551(16) 1.21569(16) 0.10359(13) 0.0423(7) Uani 1 1 d . . . . .
O6 O 0.25768(16) 1.20101(18) 0.17330(14) 0.0464(8) Uani 1 1 d . . . . .
O7 O 0.3654(2) 1.1259(3) 0.2561(2) 0.0862(14) Uani 1 1 d . . . . .
O9 O 0.2628(2) 0.9606(2) 0.43730(18) 0.0747(12) Uani 1 1 d . . . . .
O10 O 0.24682(18) 0.87573(19) 0.38077(15) 0.0555(9) Uani 1 1 d . . . . .
O11 O 0.41544(16) 0.72729(19) 0.23324(13) 0.0509(8) Uani 1 1 d . . . . .
O12 O 0.42512(18) 0.6168(2) 0.47502(14) 0.0557(9) Uani 1 1 d . . . . .
O13 O 0.43302(19) 0.4670(2) 0.35005(15) 0.0601(9) Uani 1 1 d . . . . .
O14 O 0.3043(2) 0.4281(2) 0.58157(15) 0.0631(10) Uani 1 1 d . . . . .
O15 O 0.20970(19) 0.4052(2) 0.41171(16) 0.0588(9) Uani 1 1 d . . . . .
O16 O 0.03240(18) 0.5723(2) 0.54917(14) 0.0538(9) Uani 1 1 d . . . . .
O17 O 0.0147(2) 0.6515(2) 0.31963(15) 0.0610(10) Uani 1 1 d . . . . .
O18 O 0.0181(2) 0.82969(19) 0.42682(17) 0.0674(11) Uani 1 1 d . . . . .
O19 O 0.0743(2) 0.7753(2) 0.65930(18) 0.0732(11) Uani 1 1 d . . . . .
O20 O 0.66256(19) 0.6833(2) -0.00172(19) 0.0771(12) Uani 1 1 d . . . . .
C1 C 0.1767(3) 0.8394(3) 0.2601(2) 0.0463(11) Uani 1 1 d . . . . .
C2 C 0.1268(2) 0.8631(2) 0.3023(2) 0.0424(11) Uani 1 1 d . . . . .
C3 C 0.1495(2) 0.8769(2) 0.3428(2) 0.0448(11) Uani 1 1 d . . . . .
H3 H 0.1152 0.8942 0.3721 0.054 Uiso 1 1 calc R U . . .
C4 C 0.2217(2) 0.8660(2) 0.34098(19) 0.0396(10) Uani 1 1 d . . . . .
C5 C 0.2717(2) 0.8444(3) 0.2962(2) 0.0462(11) Uani 1 1 d . . . . .
C6 C 0.2494(3) 0.8316(3) 0.2556(2) 0.0477(12) Uani 1 1 d . . . . .
H6 H 0.2830 0.8175 0.2245 0.057 Uiso 1 1 calc R U . . .
C7 C 0.3510(2) 0.8298(3) 0.2944(2) 0.0497(12) Uani 1 1 d . . . . .
H7A H 0.3728 0.8455 0.2527 0.060 Uiso 1 1 calc R U . . .
H7B H 0.3564 0.8585 0.3144 0.060 Uiso 1 1 calc R U . . .
C8 C 0.4202(2) 0.7009(3) 0.29353(19) 0.0391(10) Uani 1 1 d . . . . .
C9 C 0.3895(2) 0.7501(3) 0.3244(2) 0.0429(11) Uani 1 1 d . . . . .
C10 C 0.3921(2) 0.7214(3) 0.3853(2) 0.0466(12) Uani 1 1 d . . . . .
H10 H 0.3730 0.7532 0.4075 0.056 Uiso 1 1 calc R U . . .
C11 C 0.4222(2) 0.6473(3) 0.4139(2) 0.0454(11) Uani 1 1 d . . . . .
C12 C 0.4498(2) 0.5992(3) 0.38404(19) 0.0405(10) Uani 1 1 d . . . . .
C13 C 0.4486(2) 0.6279(3) 0.3235(2) 0.0418(11) Uani 1 1 d . . . . .
H13 H 0.4684 0.5956 0.3017 0.050 Uiso 1 1 calc R U . . .
C14 C 0.4788(2) 0.5176(3) 0.4158(2) 0.0439(11) Uani 1 1 d . . . . .
H14Q H 0.5041 0.5081 0.4483 0.053 Uiso 1 1 calc R U . . .
H14R H 0.5145 0.4949 0.3876 0.053 Uiso 1 1 calc R U . . .
C15 C 0.3999(2) 0.4570(3) 0.4083(2) 0.0449(11) Uani 1 1 d . . . . .
C16 C 0.4218(2) 0.4808(2) 0.4414(2) 0.0407(10) Uani 1 1 d . . . . .
C17 C 0.3902(2) 0.4709(3) 0.5000(2) 0.0433(11) Uani 1 1 d . . . . .
H17 H 0.4045 0.4874 0.5235 0.052 Uiso 1 1 calc R U . . .
C18 C 0.3387(2) 0.4378(2) 0.5243(2) 0.0429(11) Uani 1 1 d . . . . .
C19 C 0.3163(2) 0.4120(3) 0.4915(2) 0.0450(11) Uani 1 1 d . . . . .
C20 C 0.3497(2) 0.4215(3) 0.4325(2) 0.0481(12) Uani 1 1 d . . . . .
H20 H 0.3376 0.4032 0.4091 0.058 Uiso 1 1 calc R U . . .
C21 C 0.2584(3) 0.3790(3) 0.5149(2) 0.0512(12) Uani 1 1 d . . . . .
H21A H 0.2553 0.3575 0.5586 0.061 Uiso 1 1 calc R U . . .
H21B H 0.2704 0.3393 0.4994 0.061 Uiso 1 1 calc R U . . .
C22 C 0.1641(2) 0.4481(3) 0.44492(19) 0.0422(11) Uani 1 1 d . . . . .
C23 C 0.1869(2) 0.4347(3) 0.49746(19) 0.0408(10) Uani 1 1 d . . . . .
C24 C 0.1439(2) 0.4765(3) 0.53231(19) 0.0412(11) Uani 1 1 d . . . . .
H24 H 0.1587 0.4683 0.5682 0.049 Uiso 1 1 calc R U . . .
C25 C 0.0800(2) 0.5295(3) 0.51534(19) 0.0408(10) Uani 1 1 d . . . . .
C26 C 0.0560(2) 0.5441(2) 0.46255(18) 0.0346(9) Uani 1 1 d . . . . .
C27 C 0.1009(2) 0.5022(2) 0.42789(19) 0.0385(10) Uani 1 1 d . . . . .
H27 H 0.0872 0.5114 0.3912 0.046 Uiso 1 1 calc R U . . .
C28 C -0.0118(3) 0.6056(3) 0.4423(2) 0.0461(11) Uani 1 1 d . . . . .
H28A H -0.0329 0.5931 0.4185 0.055 Uiso 1 1 calc R U . . .
H28B H -0.0469 0.6115 0.4774 0.055 Uiso 1 1 calc R U . . .
C29 C 0.0148(2) 0.6977(3) 0.3452(2) 0.0420(11) Uani 1 1 d . . . . .
C30 C 0.0010(2) 0.6759(2) 0.4063(2) 0.0400(10) Uani 1 1 d . . . . .
C31 C 0.0010(3) 0.7204(3) 0.4334(2) 0.0503(12) Uani 1 1 d . . . . .
H31 H -0.0098 0.7069 0.4752 0.060 Uiso 1 1 calc R U . . .
C32 C 0.0165(3) 0.7849(3) 0.4010(2) 0.0487(12) Uani 1 1 d . . . . .
C33 C 0.0302(2) 0.8076(3) 0.3395(2) 0.0453(11) Uani 1 1 d . . . . .
C34 C 0.0293(2) 0.7629(3) 0.3123(2) 0.0453(11) Uani 1 1 d . . . . .
H34 H 0.0387 0.7769 0.2704 0.054 Uiso 1 1 calc R U . . .
C35 C 0.0485(3) 0.8739(3) 0.3055(2) 0.0523(13) Uani 1 1 d . . . . .
H35A H 0.0187 0.9116 0.3236 0.063 Uiso 1 1 calc R U . . .
H35B H 0.0364 0.8924 0.2647 0.063 Uiso 1 1 calc R U . . .
C36 C 0.1888(3) 0.8161(3) 0.1713(2) 0.0528(13) Uani 1 1 d . . . . .
H36A H 0.2323 0.7720 0.1768 0.063 Uiso 1 1 calc R U . . .
H36B H 0.2038 0.8594 0.1486 0.063 Uiso 1 1 calc R U . . .
C37 C 0.1401(3) 0.8129(3) 0.1382(2) 0.0501(12) Uani 1 1 d . . . . .
H37A H 0.1623 0.8181 0.0968 0.060 Uiso 1 1 calc R U . . .
H37B H 0.1325 0.7652 0.1569 0.060 Uiso 1 1 calc R U . . .
C38 C 0.0251(3) 0.8669(3) 0.1098(2) 0.0536(13) Uani 1 1 d . . . . .
H38A H 0.0254 0.8165 0.1223 0.064 Uiso 1 1 calc R U . . .
H38B H 0.0383 0.8846 0.0664 0.064 Uiso 1 1 calc R U . . .
C39 C -0.0491(3) 0.9159(3) 0.1267(2) 0.0536(13) Uani 1 1 d . . . . .
H39A H -0.0859 0.9071 0.1148 0.064 Uiso 1 1 calc R U . . .
H39B H -0.0579 0.9037 0.1702 0.064 Uiso 1 1 calc R U . . .
C40 C -0.1264(3) 1.0342(3) 0.1109(3) 0.0610(14) Uani 1 1 d . . . . .
H40A H -0.1391 1.0222 0.1543 0.073 Uiso 1 1 calc R U . . .
H40B H -0.1594 1.0233 0.0963 0.073 Uiso 1 1 calc R U . . .
C41 C -0.1360(3) 1.1117(3) 0.0832(2) 0.0562(13) Uani 1 1 d . . . . .
H41A H -0.1210 1.1234 0.0401 0.067 Uiso 1 1 calc R U . . .
H41B H -0.1874 1.1404 0.0893 0.067 Uiso 1 1 calc R U . . .
C42 C -0.1124(2) 1.2095(3) 0.0869(2) 0.0472(12) Uani 1 1 d . . . . .
H42A H -0.1651 1.2340 0.0904 0.057 Uiso 1 1 calc R U . . .
H42B H -0.0928 1.2273 0.0448 0.057 Uiso 1 1 calc R U . . .
C43 C -0.0804(2) 1.2276(3) 0.1236(2) 0.0445(11) Uani 1 1 d . . . . .
H43A H -0.1055 1.2792 0.1206 0.053 Uiso 1 1 calc R U . . .
H43B H -0.0867 1.1967 0.1656 0.053 Uiso 1 1 calc R U . . .
C44 C 0.0298(2) 1.2272(2) 0.13611(18) 0.0374(10) Uani 1 1 d . . . . .
C45 C -0.0023(3) 1.2535(2) 0.18226(19) 0.0429(11) Uani 1 1 d . . . . .
H45 H -0.0528 1.2662 0.1927 0.051 Uiso 1 1 calc R U . . .
C46 C 0.0390(3) 1.2615(2) 0.21395(19) 0.0414(10) Uani 1 1 d . . . . .
H46 H 0.0159 1.2808 0.2450 0.050 Uiso 1 1 calc R U . . .
C47 C 0.1114(2) 1.2422(2) 0.20070(18) 0.0375(10) Uani 1 1 d . . . . .
H47 H 0.1389 1.2468 0.2231 0.045 Uiso 1 1 calc R U . . .
C48 C 0.1462(2) 1.2150(2) 0.15332(16) 0.0326(9) Uani 1 1 d . . . . .
C49 C 0.2219(2) 1.1937(2) 0.13844(19) 0.0383(10) Uani 1 1 d . . . . .
C50 C 0.2543(3) 1.1695(2) 0.09159(19) 0.0438(11) Uani 1 1 d . . . . .
H50 H 0.3050 1.1558 0.0816 0.053 Uiso 1 1 calc R U . . .
C51 C 0.2112(2) 1.1651(2) 0.05792(19) 0.0418(11) Uani 1 1 d . . . . .
H51 H 0.2336 1.1492 0.0250 0.050 Uiso 1 1 calc R U . . .
C52 C 0.1408(3) 1.1827(2) 0.07147(19) 0.0421(11) Uani 1 1 d . . . . .
H52 H 0.1137 1.1781 0.0488 0.051 Uiso 1 1 calc R U . . .
C53 C 0.1048(2) 1.2087(2) 0.11957(17) 0.0355(10) Uani 1 1 d . . . . .
C54 C 0.3341(2) 1.1803(3) 0.1589(2) 0.0518(12) Uani 1 1 d . . . . .
H54A H 0.3465 1.2118 0.1184 0.062 Uiso 1 1 calc R U . . .
H54B H 0.3542 1.1292 0.1601 0.062 Uiso 1 1 calc R U . . .
C55 C 0.3650(3) 1.1880(4) 0.2029(3) 0.0703(17) Uani 1 1 d . . . . .
H55A H 0.4143 1.1892 0.1874 0.084 Uiso 1 1 calc R U . . .
H55B H 0.3352 1.2337 0.2110 0.084 Uiso 1 1 calc R U . . .
C56 C 0.4010(9) 1.1390(9) 0.2940(7) 0.082(4) Uani 0.609(17) 1 d D U P A 1
H56A H 0.3686 1.1795 0.3083 0.098 Uiso 0.609(17) 1 calc R U P A 1
H56B H 0.4461 1.1486 0.2730 0.098 Uiso 0.609(17) 1 calc R U P A 1
C57 C 0.4156(9) 1.0619(9) 0.3464(8) 0.108(6) Uani 0.609(17) 1 d D U P A 1
H57A H 0.4426 1.0223 0.3298 0.129 Uiso 0.609(17) 1 calc R U P A 1
H57B H 0.4448 1.0589 0.3736 0.129 Uiso 0.609(17) 1 calc R U P A 1
O8 O 0.3501(10) 1.0535(8) 0.3775(6) 0.084(4) Uani 0.609(17) 1 d D U P A 1
C58 C 0.3685(9) 0.9870(10) 0.4282(8) 0.132(8) Uani 0.609(17) 1 d D U P A 1
H58A H 0.3969 0.9921 0.4515 0.159 Uiso 0.609(17) 1 calc R U P A 1
H58B H 0.3996 0.9464 0.4136 0.159 Uiso 0.609(17) 1 calc R U P A 1
C59 C 0.3053(13) 0.9665(18) 0.4691(10) 0.079(5) Uani 0.609(17) 1 d D U P A 1
H59A H 0.3229 0.9195 0.5011 0.095 Uiso 0.609(17) 1 calc R U P A 1
H59B H 0.2762 1.0041 0.4874 0.095 Uiso 0.609(17) 1 calc R U P A 1
C56' C 0.4078(12) 1.0971(17) 0.3033(11) 0.090(8) Uani 0.391(17) 1 d D U P A 2
H56C H 0.4013 1.1375 0.3161 0.108 Uiso 0.391(17) 1 calc R U P A 2
H56D H 0.4590 1.0795 0.2874 0.108 Uiso 0.391(17) 1 calc R U P A 2
C57' C 0.3923(14) 1.0347(14) 0.3584(11) 0.099(9) Uani 0.391(17) 1 d D U P A 2
H57C H 0.3836 0.9999 0.3469 0.119 Uiso 0.391(17) 1 calc R U P A 2
H57D H 0.4328 1.0081 0.3824 0.119 Uiso 0.391(17) 1 calc R U P A 2
O8' O 0.3284(14) 1.0710(12) 0.3908(9) 0.081(7) Uani 0.391(17) 1 d D U P A 2
C58' C 0.3226(10) 1.0250(10) 0.4528(7) 0.072(6) Uani 0.391(17) 1 d D U P A 2
H58C H 0.3630 1.0178 0.4716 0.087 Uiso 0.391(17) 1 calc R U P A 2
H58D H 0.2771 1.0481 0.4743 0.087 Uiso 0.391(17) 1 calc R U P A 2
C59' C 0.324(2) 0.963(3) 0.4546(19) 0.079(5) Uani 0.391(17) 1 d . . P A 2
H59C H 0.3303 0.9284 0.4956 0.095 Uiso 0.391(17) 1 calc R U P A 2
H59D H 0.3676 0.9444 0.4288 0.095 Uiso 0.391(17) 1 calc R U P A 2
C60 C 0.2391(3) 0.9006(3) 0.4665(2) 0.0660(15) Uani 1 1 d . . . . .
H60A H 0.2084 0.9051 0.5038 0.079 Uiso 1 1 calc R U . . .
H60B H 0.2810 0.8554 0.4768 0.079 Uiso 1 1 calc R U . . .
C61 C 0.1976(3) 0.8961(3) 0.4284(2) 0.0524(12) Uani 1 1 d . . . . .
H61A H 0.1737 0.8593 0.4518 0.063 Uiso 1 1 calc R U . . .
H61B H 0.1603 0.9438 0.4126 0.063 Uiso 1 1 calc R U . . .
C62 C 0.4830(3) 0.7224(4) 0.1969(3) 0.0732(17) Uani 1 1 d . . . . .
H62A H 0.5043 0.7529 0.2019 0.110 Uiso 1 1 calc R U . . .
H62B H 0.4759 0.7394 0.1553 0.110 Uiso 1 1 calc R U . . .
H62C H 0.5152 0.6717 0.2086 0.110 Uiso 1 1 calc R U . . .
C63 C 0.4077(3) 0.6644(3) 0.5065(2) 0.0686(16) Uani 1 1 d . . . . .
H63A H 0.4429 0.6896 0.4928 0.103 Uiso 1 1 calc R U . . .
H63B H 0.4085 0.6364 0.5489 0.103 Uiso 1 1 calc R U . . .
H63C H 0.3597 0.7003 0.4995 0.103 Uiso 1 1 calc R U . . .
C64 C 0.4134(4) 0.4407(4) 0.3169(3) 0.0761(18) Uani 1 1 d . . . . .
H64A H 0.4356 0.3875 0.3297 0.114 Uiso 1 1 calc R U . . .
H64B H 0.4297 0.4620 0.2749 0.114 Uiso 1 1 calc R U . . .
H64C H 0.3611 0.4538 0.3227 0.114 Uiso 1 1 calc R U . . .
C65 C 0.3268(3) 0.4506(3) 0.6181(2) 0.0659(15) Uani 1 1 d . . . . .
H65A H 0.3760 0.4193 0.6262 0.099 Uiso 1 1 calc R U . . .
H65B H 0.2948 0.4465 0.6554 0.099 Uiso 1 1 calc R U . . .
H65C H 0.3251 0.5013 0.5975 0.099 Uiso 1 1 calc R U . . .
C66 C 0.1854(4) 0.4100(4) 0.3614(3) 0.0764(18) Uani 1 1 d . . . . .
H66A H 0.1391 0.4019 0.3732 0.115 Uiso 1 1 calc R U . . .
H66B H 0.2206 0.3729 0.3450 0.115 Uiso 1 1 calc R U . . .
H66C H 0.1797 0.4585 0.3312 0.115 Uiso 1 1 calc R U . . .
C67 C 0.0457(3) 0.5462(4) 0.6090(2) 0.0752(18) Uani 1 1 d . . . . .
H67A H 0.0332 0.5019 0.6313 0.113 Uiso 1 1 calc R U . . .
H67B H 0.0164 0.5836 0.6270 0.113 Uiso 1 1 calc R U . . .
H67C H 0.0966 0.5353 0.6100 0.113 Uiso 1 1 calc R U . . .
C68 C 0.0238(4) 0.6747(4) 0.2563(2) 0.0719(17) Uani 1 1 d . . . . .
H68A H -0.0166 0.7186 0.2408 0.108 Uiso 1 1 calc R U . . .
H68B H 0.0255 0.6359 0.2442 0.108 Uiso 1 1 calc R U . . .
H68C H 0.0687 0.6854 0.2405 0.108 Uiso 1 1 calc R U . . .
C69 C 0.0041(5) 0.8093(4) 0.4898(3) 0.104(3) Uani 1 1 d . . . . .
H69A H -0.0478 0.8261 0.5017 0.156 Uiso 1 1 calc R U . . .
H69B H 0.0270 0.8317 0.5031 0.156 Uiso 1 1 calc R U . . .
H69C H 0.0235 0.7562 0.5078 0.156 Uiso 1 1 calc R U . . .
C70 C 0.1658(3) 0.7665(4) 0.7052(2) 0.0648(16) Uani 1 1 d . . . . .
C71 C 0.1553(3) 0.8419(4) 0.6947(2) 0.0615(15) Uani 1 1 d . . . . .
C72 C 0.1159(3) 0.8998(4) 0.6497(3) 0.0681(16) Uani 1 1 d . . . . .
H72 H 0.0943 0.8902 0.6260 0.082 Uiso 1 1 calc R U . . .
C73 C 0.1090(4) 0.9675(5) 0.6406(3) 0.098(3) Uani 1 1 d . . . . .
H73 H 0.0858 1.0054 0.6079 0.117 Uiso 1 1 calc R U . . .
C74 C 0.1352(4) 0.9874(5) 0.6785(4) 0.095(2) Uani 1 1 d . . . . .
H74 H 0.1274 1.0364 0.6730 0.114 Uiso 1 1 calc R U . . .
C75 C 0.1721(4) 0.9287(5) 0.7225(3) 0.088(2) Uani 1 1 d . . . . .
H75 H 0.1908 0.9382 0.7482 0.105 Uiso 1 1 calc R U . . .
C76 C 0.1836(3) 0.8569(4) 0.7316(3) 0.0717(17) Uani 1 1 d . . . . .
C77 C 0.2240(3) 0.7937(6) 0.7788(3) 0.090(2) Uani 1 1 d . U . . .
H77 H 0.2442 0.8023 0.8041 0.108 Uiso 1 1 calc R U . . .
C78 C 0.2327(4) 0.7267(5) 0.7865(3) 0.086(2) Uani 1 1 d . . . . .
H78 H 0.2588 0.6875 0.8170 0.103 Uiso 1 1 calc R U . . .
C79 C 0.2042(3) 0.7125(4) 0.7508(2) 0.0708(17) Uani 1 1 d . . . . .
H79 H 0.2113 0.6632 0.7577 0.085 Uiso 1 1 calc R U . . .
C80 C 0.1380(3) 0.7460(4) 0.6688(3) 0.0718(17) Uani 1 1 d . . . . .
C81 C 0.1664(4) 0.6590(5) 0.6152(4) 0.115(3) Uani 1 1 d D . . . .
H81A H 0.1829 0.6053 0.6343 0.138 Uiso 1 1 calc R U . . .
H81B H 0.1136 0.6765 0.6164 0.138 Uiso 1 1 calc R U . . .
C82 C 0.1980(4) 0.6774(5) 0.5559(3) 0.089(2) Uani 1 1 d . . . . .
H82A H 0.2497 0.6664 0.5556 0.107 Uiso 1 1 calc R U . . .
H82B H 0.1766 0.7307 0.5363 0.107 Uiso 1 1 calc R U . . .
C83 C 0.1910(4) 0.6405(5) 0.5192(3) 0.098(2) Uani 1 1 d . . . . .
H83A H 0.2140 0.5872 0.5378 0.117 Uiso 1 1 calc R U . . .
H83B H 0.1393 0.6499 0.5206 0.117 Uiso 1 1 calc R U . . .
C84 C 0.2204(3) 0.6611(4) 0.4602(3) 0.0709(16) Uani 1 1 d . . . . .
H84A H 0.2712 0.6540 0.4600 0.085 Uiso 1 1 calc R U . . .
H84B H 0.1960 0.7142 0.4425 0.085 Uiso 1 1 calc R U . . .
C85 C 0.2202(3) 0.6277(3) 0.4185(3) 0.0659(15) Uani 1 1 d . . . . .
H85A H 0.2485 0.5751 0.4326 0.079 Uiso 1 1 calc R U . . .
H85B H 0.1703 0.6325 0.4183 0.079 Uiso 1 1 calc R U . . .
C86 C 0.2496(4) 0.6612(4) 0.3590(3) 0.0812(19) Uani 1 1 d . . . . .
H86A H 0.2981 0.6590 0.3607 0.097 Uiso 1 1 calc R U . . .
H86B H 0.2197 0.7134 0.3454 0.097 Uiso 1 1 calc R U . . .
C87 C 0.3017(3) 0.6380(3) 0.2644(2) 0.0508(12) Uani 1 1 d . . . . .
H87 H 0.3384 0.6584 0.2555 0.061 Uiso 1 1 calc R U . . .
C88 C 0.2361(3) 0.5858(4) 0.2588(3) 0.0758(18) Uani 1 1 d . . . . .
H88 H 0.2176 0.5621 0.2447 0.091 Uiso 1 1 calc R U . . .
C89 C 0.2132(3) 0.5976(4) 0.3100(3) 0.0703(16) Uani 1 1 d . . . . .
H89 H 0.1751 0.5853 0.3386 0.084 Uiso 1 1 calc R U . . .
C90 C 0.3277(3) 0.6128(3) 0.1701(2) 0.0679(16) Uani 1 1 d . . . . .
H90A H 0.3249 0.5720 0.1628 0.081 Uiso 1 1 calc R U . . .
H90B H 0.3025 0.6587 0.1402 0.081 Uiso 1 1 calc R U . . .
C91 C 0.4033(3) 0.6061(4) 0.1619(3) 0.085(2) Uani 1 1 d . . . . .
H91A H 0.4289 0.5606 0.1918 0.102 Uiso 1 1 calc R U . . .
H91B H 0.4067 0.6475 0.1680 0.102 Uiso 1 1 calc R U . . .
C92 C 0.4391(3) 0.6054(4) 0.1001(3) 0.0759(17) Uani 1 1 d . . . . .
H92A H 0.4305 0.5675 0.0927 0.091 Uiso 1 1 calc R U . . .
H92B H 0.4160 0.6530 0.0707 0.091 Uiso 1 1 calc R U . . .
C93 C 0.5170(4) 0.5913(5) 0.0907(3) 0.101(2) Uani 1 1 d . . . . .
H93A H 0.5406 0.5402 0.1151 0.121 Uiso 1 1 calc R U . . .
H93B H 0.5258 0.6231 0.1056 0.121 Uiso 1 1 calc R U . . .
C94 C 0.5533(4) 0.6032(5) 0.0267(3) 0.105(3) Uani 1 1 d . . . . .
H94A H 0.5419 0.5734 0.0114 0.126 Uiso 1 1 calc R U . . .
H94B H 0.6058 0.5836 0.0277 0.126 Uiso 1 1 calc R U . . .
C95 C 0.5344(3) 0.6823(5) -0.0189(3) 0.099(3) Uani 1 1 d . . . . .
H95A H 0.5651 0.6819 -0.0569 0.119 Uiso 1 1 calc R U . . .
H95B H 0.4838 0.6997 -0.0260 0.119 Uiso 1 1 calc R U . . .
C96 C 0.6055(3) 0.7308(4) 0.0086(3) 0.0737(18) Uani 1 1 d . . . . .
C97 C 0.6052(3) 0.7856(4) 0.0312(3) 0.080(2) Uani 1 1 d . . . . .
C98 C 0.6327(3) 0.7623(4) 0.0844(3) 0.0720(18) Uani 1 1 d . . . . .
C99 C 0.6542(3) 0.6867(4) 0.1225(2) 0.0651(15) Uani 1 1 d . . . . .
H99 H 0.6510 0.6503 0.1118 0.078 Uiso 1 1 calc R U . . .
C100 C 0.6787(3) 0.6689(5) 0.1733(3) 0.084(2) Uani 1 1 d . . . . .
H100 H 0.6922 0.6192 0.1983 0.101 Uiso 1 1 calc R U . . .
C101 C 0.6853(4) 0.7182(6) 0.1914(4) 0.096(2) Uani 1 1 d . . . . .
H101 H 0.7030 0.7033 0.2277 0.115 Uiso 1 1 calc R U . . .
C102 C 0.6665(4) 0.7869(7) 0.1567(5) 0.110(3) Uani 1 1 d . . . . .
H102 H 0.6705 0.8211 0.1696 0.132 Uiso 1 1 calc R U . . .
C103 C 0.6412(3) 0.8131(5) 0.1028(4) 0.084(2) Uani 1 1 d . . . . .
C104 C 0.6188(5) 0.8871(6) 0.0654(5) 0.118(3) Uani 1 1 d . . . . .
H104 H 0.6243 0.9225 0.0759 0.142 Uiso 1 1 calc R U . . .
C105 C 0.5895(6) 0.9095(5) 0.0143(5) 0.129(4) Uani 1 1 d . . . . .
H105 H 0.5740 0.9596 -0.0095 0.154 Uiso 1 1 calc R U . . .
C106 C 0.5833(4) 0.8602(5) -0.0009(4) 0.106(3) Uani 1 1 d . . . . .
H106 H 0.5625 0.8765 -0.0360 0.127 Uiso 1 1 calc R U . . .
C107 C 0.1907(2) 0.3876(2) 0.1275(2) 0.0405(10) Uani 1 1 d . . . . .
H107 H 0.2362 0.3766 0.1383 0.049 Uiso 1 1 calc R U . . .
C108 C 0.1872(2) 0.3759(2) 0.07848(18) 0.0400(10) Uani 1 1 d . . . . .
H108 H 0.2304 0.3571 0.0555 0.048 Uiso 1 1 calc R U . . .
C109 C 0.1216(2) 0.3910(2) 0.06193(18) 0.0332(9) Uani 1 1 d . . . . .
C110 C 0.0613(2) 0.4199(2) 0.09679(19) 0.0386(10) Uani 1 1 d . . . . .
H110 H 0.0151 0.4319 0.0872 0.046 Uiso 1 1 calc R U . . .
C111 C 0.0673(3) 0.4314(3) 0.1447(2) 0.0478(12) Uani 1 1 d . . . . .
H111 H 0.0249 0.4520 0.1674 0.057 Uiso 1 1 calc R U . . .
C112 C 0.0469(3) 0.3575(3) -0.0413(2) 0.0483(12) Uani 1 1 d . . . . .
H112 H 0.0013 0.3644 -0.0493 0.058 Uiso 1 1 calc R U . . .
C113 C 0.0496(2) 0.3811(2) 0.0005(2) 0.0390(10) Uani 1 1 d . . . . .
H113 H 0.0064 0.4034 0.0216 0.047 Uiso 1 1 calc R U . . .
C114 C 0.1158(2) 0.3727(2) 0.01275(18) 0.0338(9) Uani 1 1 d . . . . .
C115 C 0.1769(2) 0.3431(3) -0.02240(19) 0.0411(10) Uani 1 1 d . . . . .
H115 H 0.2229 0.3398 -0.0183 0.049 Uiso 1 1 calc R U . . .
C116 C 0.1697(2) 0.3185(3) -0.0630(2) 0.0442(11) Uani 1 1 d . . . . .
H116 H 0.2117 0.2965 -0.0853 0.053 Uiso 1 1 calc R U . . .
C117 C 0.1013(3) 0.2933(3) -0.1122(2) 0.0515(13) Uani 1 1 d . . . . .
H11A H 0.1414 0.2943 -0.1447 0.062 Uiso 1 1 calc R U . . .
H11B H 0.0555 0.3216 -0.1295 0.062 Uiso 1 1 calc R U . . .
C118 C 0.1044(3) 0.2137(3) -0.07563(19) 0.0443(11) Uani 1 1 d . . . . .
C119 C 0.0442(2) 0.1981(3) -0.04070(19) 0.0425(11) Uani 1 1 d . . . . .
H119 H -0.0013 0.2357 -0.0451 0.051 Uiso 1 1 calc R U . . .
C120 C 0.0479(3) 0.1312(2) -0.0004(2) 0.0427(11) Uani 1 1 d . . . . .
H120 H 0.0055 0.1225 0.0228 0.051 Uiso 1 1 calc R U . . .
C121 C 0.1128(2) 0.0761(3) 0.0070(2) 0.0411(11) Uani 1 1 d . . . . .
C122 C 0.1746(2) 0.0879(2) -0.0294(2) 0.0434(11) Uani 1 1 d . . . . .
H122 H 0.2192 0.0492 -0.0263 0.052 Uiso 1 1 calc R U . . .
C123 C 0.1697(2) 0.1581(3) -0.0707(2) 0.0432(11) Uani 1 1 d . . . . .
H123 H 0.2115 0.1671 -0.0951 0.052 Uiso 1 1 calc R U . . .
C124 C 0.1166(3) 0.0039(3) 0.0581(2) 0.0475(12) Uani 1 1 d . . . . .
H12A H 0.0730 -0.0079 0.0629 0.057 Uiso 1 1 calc R U . . .
H12B H 0.1589 -0.0358 0.0492 0.057 Uiso 1 1 calc R U . . .
C125 C 0.0628(3) 0.0287(3) 0.1513(2) 0.0457(11) Uani 1 1 d . . . . .
H125 H 0.0180 0.0333 0.1437 0.055 Uiso 1 1 calc R U . . .
C126 C 0.0657(2) 0.0408(2) 0.1992(2) 0.0416(11) Uani 1 1 d . . . . .
H126 H 0.0229 0.0528 0.2251 0.050 Uiso 1 1 calc R U . . .
C127 C 0.1302(2) 0.0361(2) 0.21173(18) 0.0335(9) Uani 1 1 d . . . . .
C128 C 0.1910(2) 0.0163(2) 0.1733(2) 0.0427(11) Uani 1 1 d . . . . .
H128 H 0.2365 0.0114 0.1799 0.051 Uiso 1 1 calc R U . . .
C129 C 0.1846(3) 0.0036(3) 0.1252(2) 0.0489(12) Uani 1 1 d . . . . .
H129 H 0.2266 -0.0104 0.0993 0.059 Uiso 1 1 calc R U . . .
C130 C 0.2033(2) 0.0720(2) 0.31500(19) 0.0417(11) Uani 1 1 d . . . . .
H130 H 0.2484 0.0672 0.3222 0.050 Uiso 1 1 calc R U . . .
C131 C 0.2003(2) 0.0479(2) 0.27321(19) 0.0412(11) Uani 1 1 d . . . . .
H131 H 0.2436 0.0264 0.2518 0.049 Uiso 1 1 calc R U . . .
C132 C 0.1342(2) 0.0546(2) 0.26132(18) 0.0366(10) Uani 1 1 d . . . . .
C133 C 0.0733(2) 0.0817(2) 0.29730(19) 0.0393(10) Uani 1 1 d . . . . .
H133 H 0.0280 0.0834 0.2930 0.047 Uiso 1 1 calc R U . . .
C134 C 0.0774(3) 0.1060(3) 0.3387(2) 0.0504(12) Uani 1 1 d . . . . .
H134 H 0.0351 0.1252 0.3622 0.060 Uiso 1 1 calc R U . . .
C135 C 0.1452(3) 0.1370(2) 0.38623(19) 0.0457(11) Uani 1 1 d . . . . .
H13A H 0.1901 0.1093 0.4050 0.055 Uiso 1 1 calc R U . . .
H13B H 0.1040 0.1372 0.4178 0.055 Uiso 1 1 calc R U . . .
C136 C 0.1430(3) 0.2144(2) 0.34913(18) 0.0396(10) Uani 1 1 d . . . . .
C137 C 0.2050(3) 0.2291(3) 0.32199(19) 0.0436(11) Uani 1 1 d . . . . .
H137 H 0.2497 0.1917 0.3315 0.052 Uiso 1 1 calc R U . . .
C138 C 0.2047(2) 0.2969(2) 0.28099(19) 0.0405(10) Uani 1 1 d . . . . .
H138 H 0.2483 0.3065 0.2630 0.049 Uiso 1 1 calc R U . . .
C139 C 0.1384(3) 0.3508(2) 0.26691(19) 0.0416(11) Uani 1 1 d . . . . .
C140 C 0.0759(2) 0.3381(3) 0.29618(19) 0.0437(11) Uani 1 1 d . . . . .
H140 H 0.0312 0.3760 0.2880 0.052 Uiso 1 1 calc R U . . .
C141 C 0.0771(3) 0.2702(2) 0.33766(18) 0.0425(11) Uani 1 1 d . . . . .
H141 H 0.0336 0.2618 0.3581 0.051 Uiso 1 1 calc R U . . .
C142 C 0.1352(3) 0.4230(3) 0.21615(19) 0.0460(11) Uani 1 1 d . . . . .
H14O H 0.0926 0.4629 0.2245 0.055 Uiso 1 1 calc R U . . .
H14P H 0.1786 0.4349 0.2116 0.055 Uiso 1 1 calc R U . . .
C143 C 0.1425(5) 0.5618(4) 0.9769(3) 0.090(2) Uani 1 1 d . . . . .
H14A H 0.1356 0.5353 1.0200 0.108 Uiso 1 1 calc R U . . .
H14B H 0.1169 0.6144 0.9696 0.108 Uiso 1 1 calc R U . . .
C144 C 0.2185(6) 0.5491(7) 0.9568(5) 0.137(4) Uani 1 1 d . . . . .
H14C H 0.2473 0.5164 0.9900 0.164 Uiso 1 1 calc R U . . .
H14D H 0.2284 0.5956 0.9391 0.164 Uiso 1 1 calc R U . . .
C145 C 0.2349(4) 0.5152(6) 0.9125(6) 0.155(5) Uani 1 1 d D . . . .
H14E H 0.2572 0.4616 0.9294 0.186 Uiso 1 1 calc R U . . .
H14F H 0.2673 0.5348 0.8780 0.186 Uiso 1 1 calc R U . . .
C146 C 0.1582(4) 0.5371(5) 0.8947(3) 0.100(2) Uani 1 1 d D . . . .
H14G H 0.1451 0.5854 0.8631 0.119 Uiso 1 1 calc R U . . .
H14H H 0.1560 0.5004 0.8815 0.119 Uiso 1 1 calc R U . . .
O21 O 0.1148(2) 0.5384(2) 0.9475(2) 0.0768(12) Uani 1 1 d . . . . .
C147 C 0.3779(6) 0.9611(6) 0.1441(4) 0.156(5) Uani 1 1 d . . . . .
H14I H 0.3579 0.9215 0.1568 0.188 Uiso 1 1 calc R U . . .
H14J H 0.3587 0.9986 0.1071 0.188 Uiso 1 1 calc R U . . .
C148 C 0.4518(7) 0.9341(9) 0.1350(6) 0.183(5) Uani 1 1 d . U . . .
H14K H 0.4695 0.9624 0.0950 0.219 Uiso 1 1 calc R U . . .
H14L H 0.4682 0.8826 0.1379 0.219 Uiso 1 1 calc R U . . .
C149 C 0.4794(8) 0.9398(12) 0.1791(9) 0.251(8) Uani 1 1 d . U . . .
H14M H 0.5136 0.9668 0.1594 0.302 Uiso 1 1 calc R U . . .
H14N H 0.5059 0.8904 0.2043 0.302 Uiso 1 1 calc R U . . .
C150 C 0.4166(7) 0.9809(5) 0.2203(8) 0.218(9) Uani 1 1 d . . . . .
H15A H 0.4133 0.9492 0.2624 0.262 Uiso 1 1 calc R U . . .
H15B H 0.4213 1.0267 0.2169 0.262 Uiso 1 1 calc R U . . .
O22 O 0.3582(2) 0.9938(3) 0.1916(2) 0.0971(15) Uani 1 1 d . . . . .
C151 C 0.6174(5) 0.3720(7) 0.3145(5) 0.154(5) Uani 1 1 d . . . . .
H15C H 0.5711 0.3781 0.3406 0.184 Uiso 1 1 calc R U . . .
H15D H 0.6421 0.3195 0.3208 0.184 Uiso 1 1 calc R U . . .
C152 C 0.6049(6) 0.4121(10) 0.2528(6) 0.182(6) Uani 1 1 d D . . . .
H15E H 0.6419 0.3877 0.2263 0.218 Uiso 1 1 calc R U . . .
H15F H 0.5568 0.4177 0.2468 0.218 Uiso 1 1 calc R U . . .
C153 C 0.6098(9) 0.4816(9) 0.2429(6) 0.215(9) Uani 1 1 d D . . . .
H15G H 0.5612 0.5177 0.2457 0.258 Uiso 1 1 calc R U . . .
H15H H 0.6348 0.4998 0.2028 0.258 Uiso 1 1 calc R U . . .
C154 C 0.6497(5) 0.4721(7) 0.2876(5) 0.138(4) Uani 1 1 d . . . . .
H15I H 0.6963 0.4794 0.2691 0.166 Uiso 1 1 calc R U . . .
H15J H 0.6220 0.5075 0.3083 0.166 Uiso 1 1 calc R U . . .
O23 O 0.6604(3) 0.3998(4) 0.3278(3) 0.1160(19) Uani 1 1 d . . . . .
C155 C 0.1838(9) 0.1179(5) 0.5435(5) 0.180(6) Uani 1 1 d . . . . .
H15K H 0.1397 0.1047 0.5595 0.216 Uiso 1 1 calc R U . . .
H15L H 0.2253 0.0725 0.5459 0.216 Uiso 1 1 calc R U . . .
C156 C 0.1908(12) 0.1514(9) 0.5769(5) 0.260(11) Uani 1 1 d . . . . .
H15M H 0.2319 0.1198 0.6000 0.311 Uiso 1 1 calc R U . . .
H15N H 0.1467 0.1626 0.6046 0.311 Uiso 1 1 calc R U . . .
C157 C 0.2033(6) 0.2195(7) 0.5342(6) 0.148(4) Uani 1 1 d . . . . .
H15O H 0.1673 0.2620 0.5444 0.177 Uiso 1 1 calc R U . . .
H15P H 0.2517 0.2178 0.5356 0.177 Uiso 1 1 calc R U . . .
C158 C 0.1974(7) 0.2258(6) 0.4770(4) 0.155(5) Uani 1 1 d . . . . .
H15Q H 0.2432 0.2259 0.4510 0.186 Uiso 1 1 calc R U . . .
H15R H 0.1592 0.2717 0.4592 0.186 Uiso 1 1 calc R U . . .
O24 O 0.1800(4) 0.1642(4) 0.4840(3) 0.151(3) Uani 1 1 d . . . . .
C159 C 0.6222(5) 0.3132(10) 0.1243(6) 0.173(6) Uani 1 1 d D . . . .
H15S H 0.6206 0.3087 0.1657 0.207 Uiso 1 1 calc R U . . .
H15T H 0.5931 0.2864 0.1236 0.207 Uiso 1 1 calc R U . . .
C160 C 0.5983(8) 0.3880(8) 0.0868(8) 0.192(7) Uani 1 1 d D . . . .
H16A H 0.6100 0.4183 0.1014 0.230 Uiso 1 1 calc R U . . .
H16B H 0.5456 0.4058 0.0869 0.230 Uiso 1 1 calc R U . . .
C161 C 0.6342(6) 0.3933(6) 0.0272(5) 0.136(4) Uani 1 1 d . . . . .
H16C H 0.6542 0.4335 0.0100 0.163 Uiso 1 1 calc R U . . .
H16D H 0.6009 0.4012 0.0010 0.163 Uiso 1 1 calc R U . . .
C162 C 0.6929(5) 0.3208(6) 0.0359(4) 0.136(4) Uani 1 1 d . . . . .
H16E H 0.6826 0.2908 0.0200 0.163 Uiso 1 1 calc R U . . .
H16F H 0.7396 0.3271 0.0159 0.163 Uiso 1 1 calc R U . . .
O25 O 0.6938(3) 0.2877(5) 0.0982(3) 0.156(3) Uani 1 1 d . . . . .
C163 C 0.1814(7) 0.2923(7) 0.7101(6) 0.157(4) Uani 1 1 d D . . . .
H16G H 0.2232 0.3094 0.6953 0.188 Uiso 1 1 calc R U . . .
H16H H 0.1374 0.3354 0.7082 0.188 Uiso 1 1 calc R U . . .
C164 C 0.1798(6) 0.2569(7) 0.6735(4) 0.139(4) Uani 1 1 d . . . . .
H16I H 0.2233 0.2521 0.6442 0.167 Uiso 1 1 calc R U . . .
H16J H 0.1369 0.2845 0.6522 0.167 Uiso 1 1 calc R U . . .
C165 C 0.1771(6) 0.1823(6) 0.7159(5) 0.144(4) Uani 1 1 d . . . . .
H16K H 0.1282 0.1798 0.7235 0.173 Uiso 1 1 calc R U . . .
H16L H 0.2114 0.1430 0.7010 0.173 Uiso 1 1 calc R U . . .
C166 C 0.1984(9) 0.1792(7) 0.7689(5) 0.183(6) Uani 1 1 d D . . . .
H16M H 0.1715 0.1535 0.8046 0.220 Uiso 1 1 calc R U . . .
H16N H 0.2502 0.1508 0.7706 0.220 Uiso 1 1 calc R U . . .
O26 O 0.1862(5) 0.2447(6) 0.7692(4) 0.191(4) Uani 1 1 d D . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 F3 1.601(3) 2_556 ?
P1 F3 1.601(3) . ?
P1 F1 1.602(3) 2_556 ?
P1 F1 1.602(3) . ?
P1 F2 1.603(3) 2_556 ?
P1 F2 1.603(3) . ?
P2 F7 1.560(4) . ?
P2 F9 1.573(3) . ?
P2 F5 1.584(3) . ?
P2 F8 1.588(3) . ?
P2 F6 1.597(3) . ?
P2 F4 1.600(3) . ?
P3 F14 1.514(5) . ?
P3 F13 1.517(5) . ?
P3 F12 1.562(5) . ?
P3 F10 1.577(5) . ?
P3 F15 1.607(7) . ?
P3 F11 1.608(5) . ?
P4 F20 1.525(5) . ?
P4 F18 1.542(5) . ?
P4 F16 1.544(5) . ?
P4 F17 1.565(6) . ?
P4 F19 1.572(5) . ?
P4 F21 1.573(5) . ?
N1 C80 1.359(8) . ?
N1 C81 1.491(9) . ?
N2 C87 1.322(6) . ?
N2 C89 1.377(7) . ?
N2 C86 1.476(7) . ?
N3 C87 1.302(6) . ?
N3 C88 1.339(7) . ?
N3 C90 1.493(7) . ?
N4 C96 1.327(8) . ?
N4 C95 1.428(10) . ?
N5 C111 1.328(6) . ?
N5 C107 1.336(6) . ?
N5 C142 1.511(5) . ?
N6 C116 1.322(6) . ?
N6 C112 1.357(6) . ?
N6 C117 1.454(6) . ?
N7 C129 1.328(6) . ?
N7 C125 1.342(6) . ?
N7 C124 1.497(6) . ?
N8 C130 1.360(6) . ?
N8 C134 1.361(6) . ?
N8 C135 1.488(6) . ?
O1 C36 1.360(6) . ?
O1 C1 1.379(6) . ?
O2 C37 1.385(6) . ?
O2 C38 1.420(5) . ?
O3 C40 1.405(6) . ?
O3 C39 1.412(6) . ?
O4 C41 1.403(6) . ?
O4 C42 1.449(6) . ?
O5 C44 1.370(5) . ?
O5 C43 1.433(5) . ?
O6 C49 1.370(5) . ?
O6 C54 1.432(5) . ?
O7 C56' 1.43(3) . ?
O7 C55 1.438(8) . ?
O7 C56 1.508(15) . ?
O9 C59 1.40(3) . ?
O9 C60 1.399(7) . ?
O9 C59' 1.46(5) . ?
O10 C4 1.355(5) . ?
O10 C61 1.430(6) . ?
O11 C8 1.390(5) . ?
O11 C62 1.430(6) . ?
O12 C11 1.398(5) . ?
O12 C63 1.413(6) . ?
O13 C64 1.383(6) . ?
O13 C15 1.397(6) . ?
O14 C18 1.384(6) . ?
O14 C65 1.431(6) . ?
O15 C22 1.386(6) . ?
O15 C66 1.427(6) . ?
O16 C25 1.404(5) . ?
O16 C67 1.425(6) . ?
O17 C29 1.380(5) . ?
O17 C68 1.433(6) . ?
O18 C32 1.373(6) . ?
O18 C69 1.428(7) . ?
O19 C80 1.241(7) . ?
O20 C96 1.248(7) . ?
C1 C2 1.361(7) . ?
C1 C6 1.412(7) . ?
C2 C3 1.395(7) . ?
C2 C35 1.513(6) . ?
C3 C4 1.394(6) . ?
C4 C5 1.393(6) . ?
C5 C6 1.377(7) . ?
C5 C7 1.521(6) . ?
C7 C9 1.506(7) . ?
C8 C13 1.368(6) . ?
C8 C9 1.402(6) . ?
C9 C10 1.394(6) . ?
C10 C11 1.383(7) . ?
C11 C12 1.367(7) . ?
C12 C13 1.381(6) . ?
C12 C14 1.517(7) . ?
C14 C16 1.526(6) . ?
C15 C16 1.373(6) . ?
C15 C20 1.389(7) . ?
C16 C17 1.397(6) . ?
C17 C18 1.378(6) . ?
C18 C19 1.406(6) . ?
C19 C20 1.414(7) . ?
C19 C21 1.490(7) . ?
C21 C23 1.503(7) . ?
C22 C27 1.369(6) . ?
C22 C23 1.392(6) . ?
C23 C24 1.387(6) . ?
C24 C25 1.373(7) . ?
C25 C26 1.402(6) . ?
C26 C27 1.393(6) . ?
C26 C28 1.507(6) . ?
C28 C30 1.489(6) . ?
C29 C30 1.384(6) . ?
C29 C34 1.404(6) . ?
C30 C31 1.377(6) . ?
C31 C32 1.398(7) . ?
C32 C33 1.392(7) . ?
C33 C34 1.391(7) . ?
C33 C35 1.464(7) . ?
C36 C37 1.495(7) . ?
C38 C39 1.524(7) . ?
C40 C41 1.459(7) . ?
C42 C43 1.498(6) . ?
C44 C45 1.379(6) . ?
C44 C53 1.414(6) . ?
C45 C46 1.404(6) . ?
C46 C47 1.357(6) . ?
C47 C48 1.423(6) . ?
C48 C49 1.420(6) . ?
C48 C53 1.424(6) . ?
C49 C50 1.371(6) . ?
C50 C51 1.428(6) . ?
C51 C52 1.321(6) . ?
C52 C53 1.426(6) . ?
C54 C55 1.501(7) . ?
C56 C57 1.598(15) . ?
C57 O8 1.401(15) . ?
O8 C58 1.451(14) . ?
C58 C59 1.516(18) . ?
C56' C57' 1.539(18) . ?
C57' O8' 1.448(18) . ?
O8' C58' 1.456(17) . ?
C58' C59' 1.30(6) . ?
C60 C61 1.494(7) . ?
C70 C79 1.384(8) . ?
C70 C71 1.456(9) . ?
C70 C80 1.467(8) . ?
C71 C72 1.407(8) . ?
C71 C76 1.407(8) . ?
C72 C73 1.324(10) . ?
C73 C74 1.469(10) . ?
C74 C75 1.377(10) . ?
C75 C76 1.383(10) . ?
C76 C77 1.487(10) . ?
C77 C78 1.308(10) . ?
C78 C79 1.371(9) . ?
C81 C82 1.406(10) . ?
C82 C83 1.498(9) . ?
C83 C84 1.392(9) . ?
C84 C85 1.488(8) . ?
C85 C86 1.440(8) . ?
C88 C89 1.331(8) . ?
C90 C91 1.465(8) . ?
C91 C92 1.525(8) . ?
C92 C93 1.474(9) . ?
C93 C94 1.533(9) . ?
C94 C95 1.558(11) . ?
C96 C97 1.495(10) . ?
C97 C106 1.396(10) . ?
C97 C98 1.401(9) . ?
C98 C103 1.428(10) . ?
C98 C99 1.447(9) . ?
C99 C100 1.344(8) . ?
C100 C101 1.370(11) . ?
C101 C102 1.314(12) . ?
C102 C103 1.384(11) . ?
C103 C104 1.418(12) . ?
C104 C105 1.377(13) . ?
C105 C106 1.320(13) . ?
C107 C108 1.374(6) . ?
C108 C109 1.390(6) . ?
C109 C110 1.383(6) . ?
C109 C114 1.480(6) . ?
C110 C111 1.361(6) . ?
C112 C113 1.358(6) . ?
C113 C114 1.399(6) . ?
C114 C115 1.402(6) . ?
C115 C116 1.384(6) . ?
C117 C118 1.547(7) . ?
C118 C123 1.380(6) . ?
C118 C119 1.383(7) . ?
C119 C120 1.354(6) . ?
C120 C121 1.371(6) . ?
C121 C122 1.395(7) . ?
C121 C124 1.532(7) . ?
C122 C123 1.409(7) . ?
C125 C126 1.345(6) . ?
C126 C127 1.398(6) . ?
C127 C128 1.385(6) . ?
C127 C132 1.477(6) . ?
C128 C129 1.385(6) . ?
C130 C131 1.364(6) . ?
C131 C132 1.408(6) . ?
C132 C133 1.394(6) . ?
C133 C134 1.370(7) . ?
C135 C136 1.516(6) . ?
C136 C137 1.367(7) . ?
C136 C141 1.397(6) . ?
C137 C138 1.387(6) . ?
C138 C139 1.397(6) . ?
C139 C140 1.369(7) . ?
C139 C142 1.531(6) . ?
C140 C141 1.387(6) . ?
C143 O21 1.368(7) . ?
C143 C144 1.451(12) . ?
C144 C145 1.459(14) . ?
C145 C146 1.583(11) . ?
C146 O21 1.384(8) . ?
C147 C148 1.379(14) . ?
C147 O22 1.503(11) . ?
C148 C149 1.433(18) . ?
C149 C150 1.61(2) . ?
C150 O22 1.436(10) . ?
C151 O23 1.412(12) . ?
C151 C152 1.457(15) . ?
C152 C153 1.446(14) . ?
C153 C154 1.459(15) . ?
C154 O23 1.419(12) . ?
C155 C156 1.369(14) . ?
C155 O24 1.409(10) . ?
C156 C157 1.481(14) . ?
C157 C158 1.413(12) . ?
C158 O24 1.435(10) . ?
C159 O25 1.416(11) . ?
C159 C160 1.434(13) . ?
C160 C161 1.453(15) . ?
C161 C162 1.500(13) . ?
C162 O25 1.421(9) . ?
C163 O26 1.409(11) . ?
C163 C164 1.421(13) . ?
C164 C165 1.522(14) . ?
C165 C166 1.471(13) . ?
C166 O26 1.323(10) . ?

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 F3 180.0 2_556 . ?
F3 P1 F1 89.56(15) 2_556 2_556 ?
F3 P1 F1 90.43(15) . 2_556 ?
F3 P1 F1 90.44(15) 2_556 . ?
F3 P1 F1 89.56(15) . . ?
F1 P1 F1 180.0 2_556 . ?
F3 P1 F2 89.61(15) 2_556 2_556 ?
F3 P1 F2 90.39(15) . 2_556 ?
F1 P1 F2 90.37(16) 2_556 2_556 ?
F1 P1 F2 89.63(16) . 2_556 ?
F3 P1 F2 90.39(15) 2_556 . ?
F3 P1 F2 89.61(15) . . ?
F1 P1 F2 89.62(16) 2_556 . ?
F1 P1 F2 90.38(16) . . ?
F2 P1 F2 180.0 2_556 . ?
F7 P2 F9 92.4(2) . . ?
F7 P2 F5 89.4(2) . . ?
F9 P2 F5 89.45(19) . . ?
F7 P2 F8 89.7(2) . . ?
F9 P2 F8 177.9(2) . . ?
F5 P2 F8 90.25(18) . . ?
F7 P2 F6 178.1(2) . . ?
F9 P2 F6 89.2(2) . . ?
F5 P2 F6 89.72(18) . . ?
F8 P2 F6 88.70(19) . . ?
F7 P2 F4 92.2(2) . . ?
F9 P2 F4 91.12(19) . . ?
F5 P2 F4 178.2(2) . . ?
F8 P2 F4 89.12(17) . . ?
F6 P2 F4 88.60(18) . . ?
F14 P3 F13 102.3(4) . . ?
F14 P3 F12 89.9(3) . . ?
F13 P3 F12 167.7(4) . . ?
F14 P3 F10 88.1(3) . . ?
F13 P3 F10 91.7(3) . . ?
F12 P3 F10 86.8(3) . . ?
F14 P3 F15 173.8(4) . . ?
F13 P3 F15 84.0(4) . . ?
F12 P3 F15 83.9(4) . . ?
F10 P3 F15 92.0(4) . . ?
F14 P3 F11 87.6(3) . . ?
F13 P3 F11 88.9(3) . . ?
F12 P3 F11 93.5(3) . . ?
F10 P3 F11 175.7(3) . . ?
F15 P3 F11 92.3(3) . . ?
F20 P4 F18 89.5(4) . . ?
F20 P4 F16 90.3(4) . . ?
F18 P4 F16 88.9(3) . . ?
F20 P4 F17 93.1(4) . . ?
F18 P4 F17 87.6(4) . . ?
F16 P4 F17 175.2(4) . . ?
F20 P4 F19 93.3(3) . . ?
F18 P4 F19 177.0(4) . . ?
F16 P4 F19 89.9(3) . . ?
F17 P4 F19 93.4(4) . . ?
F20 P4 F21 179.3(3) . . ?
F18 P4 F21 91.1(3) . . ?
F16 P4 F21 90.2(3) . . ?
F17 P4 F21 86.5(4) . . ?
F19 P4 F21 86.1(3) . . ?
C80 N1 C81 124.4(6) . . ?
C87 N2 C89 106.7(4) . . ?
C87 N2 C86 124.6(4) . . ?
C89 N2 C86 128.5(5) . . ?
C87 N3 C88 107.6(5) . . ?
C87 N3 C90 126.8(4) . . ?
C88 N3 C90 125.6(5) . . ?
C96 N4 C95 126.4(6) . . ?
C111 N5 C107 119.8(4) . . ?
C111 N5 C142 120.0(4) . . ?
C107 N5 C142 120.1(4) . . ?
C116 N6 C112 118.1(4) . . ?
C116 N6 C117 121.4(4) . . ?
C112 N6 C117 120.4(4) . . ?
C129 N7 C125 118.9(4) . . ?
C129 N7 C124 120.4(4) . . ?
C125 N7 C124 120.5(4) . . ?
C130 N8 C134 120.2(4) . . ?
C130 N8 C135 119.8(4) . . ?
C134 N8 C135 119.9(4) . . ?
C36 O1 C1 122.3(4) . . ?
C37 O2 C38 112.3(4) . . ?
C40 O3 C39 110.0(4) . . ?
C41 O4 C42 112.7(3) . . ?
C44 O5 C43 115.0(3) . . ?
C49 O6 C54 115.8(3) . . ?
C56' O7 C55 127.5(12) . . ?
C55 O7 C56 100.6(7) . . ?
C59 O9 C60 114.2(12) . . ?
C60 O9 C59' 121(2) . . ?
C4 O10 C61 118.7(4) . . ?
C8 O11 C62 113.9(4) . . ?
C11 O12 C63 118.0(4) . . ?
C64 O13 C15 117.4(4) . . ?
C18 O14 C65 117.4(4) . . ?
C22 O15 C66 118.5(4) . . ?
C25 O16 C67 115.1(4) . . ?
C29 O17 C68 118.0(4) . . ?
C32 O18 C69 118.7(4) . . ?
C2 C1 O1 116.0(4) . . ?
C2 C1 C6 121.3(4) . . ?
O1 C1 C6 122.5(4) . . ?
C1 C2 C3 118.4(4) . . ?
C1 C2 C35 121.0(4) . . ?
C3 C2 C35 120.6(4) . . ?
C4 C3 C2 121.2(4) . . ?
O10 C4 C5 116.9(4) . . ?
O10 C4 C3 123.4(4) . . ?
C5 C4 C3 119.7(4) . . ?
C6 C5 C4 119.4(4) . . ?
C6 C5 C7 119.8(4) . . ?
C4 C5 C7 120.6(4) . . ?
C5 C6 C1 119.9(4) . . ?
C9 C7 C5 110.8(4) . . ?
C13 C8 O11 121.1(4) . . ?
C13 C8 C9 120.1(4) . . ?
O11 C8 C9 118.6(4) . . ?
C10 C9 C8 117.2(4) . . ?
C10 C9 C7 120.7(4) . . ?
C8 C9 C7 122.0(4) . . ?
C11 C10 C9 121.0(5) . . ?
C12 C11 C10 121.7(4) . . ?
C12 C11 O12 115.9(4) . . ?
C10 C11 O12 122.3(4) . . ?
C11 C12 C13 117.2(4) . . ?
C11 C12 C14 121.9(4) . . ?
C13 C12 C14 121.0(4) . . ?
C8 C13 C12 122.8(5) . . ?
C12 C14 C16 114.4(3) . . ?
C16 C15 C20 121.3(4) . . ?
C16 C15 O13 116.9(4) . . ?
C20 C15 O13 121.7(4) . . ?
C15 C16 C17 118.3(4) . . ?
C15 C16 C14 121.7(4) . . ?
C17 C16 C14 120.0(4) . . ?
C18 C17 C16 121.2(4) . . ?
C17 C18 O14 123.8(4) . . ?
C17 C18 C19 121.5(4) . . ?
O14 C18 C19 114.7(4) . . ?
C18 C19 C20 116.5(4) . . ?
C18 C19 C21 123.4(4) . . ?
C20 C19 C21 120.1(4) . . ?
C15 C20 C19 121.2(4) . . ?
C19 C21 C23 111.4(4) . . ?
C27 C22 O15 123.7(4) . . ?
C27 C22 C23 120.5(4) . . ?
O15 C22 C23 115.9(4) . . ?
C24 C23 C22 118.5(4) . . ?
C24 C23 C21 120.2(4) . . ?
C22 C23 C21 121.2(4) . . ?
C25 C24 C23 120.4(4) . . ?
C24 C25 C26 122.0(4) . . ?
C24 C25 O16 123.8(4) . . ?
C26 C25 O16 114.3(4) . . ?
C27 C26 C25 116.4(4) . . ?
C27 C26 C28 121.9(4) . . ?
C25 C26 C28 121.5(4) . . ?
C22 C27 C26 122.2(4) . . ?
C30 C28 C26 112.5(4) . . ?
O17 C29 C30 116.5(4) . . ?
O17 C29 C34 123.1(4) . . ?
C30 C29 C34 120.4(4) . . ?
C31 C30 C29 118.2(4) . . ?
C31 C30 C28 120.5(4) . . ?
C29 C30 C28 121.3(4) . . ?
C30 C31 C32 121.8(5) . . ?
O18 C32 C33 116.2(4) . . ?
O18 C32 C31 123.1(4) . . ?
C33 C32 C31 120.8(4) . . ?
C34 C33 C32 117.2(4) . . ?
C34 C33 C35 121.8(5) . . ?
C32 C33 C35 120.9(5) . . ?
C33 C34 C29 121.7(4) . . ?
C33 C35 C2 113.8(4) . . ?
O1 C36 C37 108.5(4) . . ?
O2 C37 C36 109.5(4) . . ?
O2 C38 C39 108.1(4) . . ?
O3 C39 C38 111.3(4) . . ?
O3 C40 C41 112.2(4) . . ?
O4 C41 C40 111.4(4) . . ?
O4 C42 C43 109.8(4) . . ?
O5 C43 C42 110.3(4) . . ?
O5 C44 C45 125.0(4) . . ?
O5 C44 C53 114.5(4) . . ?
C45 C44 C53 120.4(4) . . ?
C44 C45 C46 120.7(4) . . ?
C47 C46 C45 120.7(4) . . ?
C46 C47 C48 120.0(4) . . ?
C49 C48 C47 121.6(4) . . ?
C49 C48 C53 118.5(4) . . ?
C47 C48 C53 119.9(4) . . ?
O6 C49 C50 124.4(4) . . ?
O6 C49 C48 114.8(4) . . ?
C50 C49 C48 120.8(4) . . ?
C49 C50 C51 119.3(4) . . ?
C52 C51 C50 121.5(4) . . ?
C51 C52 C53 121.1(4) . . ?
C44 C53 C48 118.2(4) . . ?
C44 C53 C52 123.0(4) . . ?
C48 C53 C52 118.8(4) . . ?
O6 C54 C55 108.9(4) . . ?
O7 C55 C54 106.8(5) . . ?
O7 C56 C57 99.1(10) . . ?
O8 C57 C56 109.6(12) . . ?
C57 O8 C58 105.7(14) . . ?
O8 C58 C59 115.3(17) . . ?
O9 C59 C58 110.1(17) . . ?
O7 C56' C57' 116.9(19) . . ?
O8' C57' C56' 104(2) . . ?
C57' O8' C58' 110.1(19) . . ?
C59' C58' O8' 108(2) . . ?
C58' C59' O9 118(4) . . ?
O9 C60 C61 110.8(4) . . ?
O10 C61 C60 107.9(4) . . ?
C79 C70 C71 118.3(6) . . ?
C79 C70 C80 119.3(6) . . ?
C71 C70 C80 122.4(5) . . ?
C72 C71 C76 119.7(6) . . ?
C72 C71 C70 121.5(5) . . ?
C76 C71 C70 118.8(5) . . ?
C73 C72 C71 119.6(6) . . ?
C72 C73 C74 123.6(7) . . ?
C75 C74 C73 114.2(7) . . ?
C74 C75 C76 124.0(7) . . ?
C75 C76 C71 118.8(6) . . ?
C75 C76 C77 123.8(7) . . ?
C71 C76 C77 117.4(7) . . ?
C78 C77 C76 121.8(6) . . ?
C77 C78 C79 120.6(6) . . ?
C78 C79 C70 123.1(7) . . ?
O19 C80 N1 122.8(6) . . ?
O19 C80 C70 121.2(6) . . ?
N1 C80 C70 115.9(5) . . ?
C82 C81 N1 111.7(7) . . ?
C81 C82 C83 116.9(6) . . ?
C84 C83 C82 116.1(6) . . ?
C83 C84 C85 122.7(6) . . ?
C86 C85 C84 112.4(5) . . ?
C85 C86 N2 118.3(5) . . ?
N3 C87 N2 110.3(4) . . ?
C89 C88 N3 109.0(5) . . ?
C88 C89 N2 106.3(5) . . ?
C91 C90 N3 114.3(5) . . ?
C90 C91 C92 111.3(5) . . ?
C93 C92 C91 114.2(5) . . ?
C92 C93 C94 116.3(6) . . ?
C93 C94 C95 118.4(7) . . ?
N4 C95 C94 112.8(6) . . ?
O20 C96 N4 119.6(7) . . ?
O20 C96 C97 121.2(6) . . ?
N4 C96 C97 119.2(6) . . ?
C106 C97 C98 117.5(8) . . ?
C106 C97 C96 122.4(7) . . ?
C98 C97 C96 119.9(6) . . ?
C97 C98 C103 120.6(7) . . ?
C97 C98 C99 122.2(7) . . ?
C103 C98 C99 117.2(6) . . ?
C100 C99 C98 118.6(7) . . ?
C99 C100 C101 123.9(8) . . ?
C102 C101 C100 117.8(8) . . ?
C101 C102 C103 124.8(9) . . ?
C102 C103 C104 125.9(9) . . ?
C102 C103 C98 117.7(8) . . ?
C104 C103 C98 116.4(8) . . ?
C105 C104 C103 122.3(10) . . ?
C106 C105 C104 118.8(10) . . ?
C105 C106 C97 124.3(9) . . ?
N5 C107 C108 120.5(4) . . ?
C107 C108 C109 121.1(4) . . ?
C110 C109 C108 115.9(4) . . ?
C110 C109 C114 121.5(4) . . ?
C108 C109 C114 122.5(4) . . ?
C111 C110 C109 121.1(4) . . ?
N5 C111 C110 121.6(4) . . ?
N6 C112 C113 122.6(4) . . ?
C112 C113 C114 120.2(4) . . ?
C113 C114 C115 116.6(4) . . ?
C113 C114 C109 121.9(4) . . ?
C115 C114 C109 121.5(4) . . ?
C116 C115 C114 119.5(4) . . ?
N6 C116 C115 122.8(4) . . ?
N6 C117 C118 107.6(3) . . ?
C123 C118 C119 118.4(5) . . ?
C123 C118 C117 119.9(4) . . ?
C119 C118 C117 121.0(4) . . ?
C120 C119 C118 122.2(4) . . ?
C119 C120 C121 120.2(5) . . ?
C120 C121 C122 119.8(4) . . ?
C120 C121 C124 118.8(4) . . ?
C122 C121 C124 121.3(4) . . ?
C121 C122 C123 119.1(4) . . ?
C118 C123 C122 120.1(4) . . ?
N7 C124 C121 109.4(3) . . ?
N7 C125 C126 121.4(4) . . ?
C125 C126 C127 121.5(4) . . ?
C128 C127 C126 116.5(4) . . ?
C128 C127 C132 120.7(4) . . ?
C126 C127 C132 122.8(4) . . ?
C127 C128 C129 119.2(4) . . ?
N7 C129 C128 122.5(4) . . ?
N8 C130 C131 120.5(4) . . ?
C130 C131 C132 121.0(4) . . ?
C133 C132 C131 116.5(4) . . ?
C133 C132 C127 122.4(4) . . ?
C131 C132 C127 121.1(4) . . ?
C134 C133 C132 121.4(4) . . ?
N8 C134 C133 120.2(4) . . ?
N8 C135 C136 107.9(3) . . ?
C137 C136 C141 119.3(4) . . ?
C137 C136 C135 120.3(4) . . ?
C141 C136 C135 120.1(4) . . ?
C136 C137 C138 121.8(4) . . ?
C137 C138 C139 118.3(4) . . ?
C140 C139 C138 120.4(4) . . ?
C140 C139 C142 119.3(4) . . ?
C138 C139 C142 120.2(4) . . ?
C139 C140 C141 120.6(4) . . ?
C140 C141 C136 119.4(4) . . ?
N5 C142 C139 107.7(3) . . ?
O21 C143 C144 110.3(7) . . ?
C143 C144 C145 104.8(8) . . ?
C144 C145 C146 102.5(7) . . ?
O21 C146 C145 101.6(6) . . ?
C143 O21 C146 108.7(6) . . ?
C148 C147 O22 106.7(11) . . ?
C147 C148 C149 108.5(12) . . ?
C148 C149 C150 112.2(12) . . ?
O22 C150 C149 96.2(12) . . ?
C150 O22 C147 115.8(9) . . ?
O23 C151 C152 108.0(11) . . ?
C153 C152 C151 102.4(11) . . ?
C152 C153 C154 108.6(12) . . ?
O23 C154 C153 106.2(11) . . ?
C151 O23 C154 107.4(8) . . ?
C156 C155 O24 110.7(9) . . ?
C155 C156 C157 105.9(10) . . ?
C158 C157 C156 108.1(9) . . ?
C157 C158 O24 106.6(8) . . ?
C155 O24 C158 107.8(7) . . ?
O25 C159 C160 102.1(11) . . ?
C159 C160 C161 108.3(11) . . ?
C160 C161 C162 103.3(10) . . ?
O25 C162 C161 104.9(8) . . ?
C159 O25 C162 106.6(7) . . ?
O26 C163 C164 110.8(10) . . ?
C163 C164 C165 105.0(9) . . ?
C166 C165 C164 100.5(9) . . ?
O26 C166 C165 112.3(10) . . ?
C166 O26 C163 106.6(9) . . ?

_refine_diff_density_max         0.776
_refine_diff_density_min         -0.530
_refine_diff_density_rms         0.121

_shelxl_version_number           2013-2

