# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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. 
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data_20170531wly_0m_a_sq
_database_code_depnum_ccdc_archive 'CCDC 1557481'
_audit_update_record             
;
2017-06-21 deposited with the CCDC.
2017-10-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C68 H75 F12 N6 O14 P2'
_chemical_formula_weight         1490.28

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

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_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+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   10.9020(4)
_cell_length_b                   17.4447(6)
_cell_length_c                   38.6793(14)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7356.1(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9979
_cell_measurement_theta_min      2.20
_cell_measurement_theta_max      26.79
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.346
_exptl_crystal_F_000             3100
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.220
_exptl_absorpt_coefficient_mu    0.154
_shelx_estimated_absorpt_T_min   0.961
_shelx_estimated_absorpt_T_max   0.967
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(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            54216
_diffrn_reflns_av_unetI/netI     0.0393
_diffrn_reflns_av_R_equivalents  0.0471
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_theta_min         2.106
_diffrn_reflns_theta_max         25.010
_diffrn_reflns_theta_full        25.010
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             12941
_reflns_number_gt                11241
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.808
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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_abs_structure_details 
;
 Flack x determined using 4396 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.10(4)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         12941
_refine_ls_number_parameters     1008
_refine_ls_number_restraints     612
_refine_ls_R_factor_all          0.0868
_refine_ls_R_factor_gt           0.0754
_refine_ls_wR_factor_ref         0.2504
_refine_ls_wR_factor_gt          0.2337
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_restrained_S_all      1.162
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
C1 C 0.1550(6) 0.6559(4) 0.41119(16) 0.0310(13) Uani 1 1 d . U . . .
C2 C 0.1445(6) 0.7222(4) 0.43098(16) 0.0291(13) Uani 1 1 d . U . . .
H2 H 0.1506 0.7192 0.4549 0.035 Uiso 1 1 calc R U . . .
C3 C 0.1251(5) 0.7918(4) 0.41548(16) 0.0272(12) Uani 1 1 d . U . . .
C4 C 0.1110(5) 0.7976(3) 0.37903(16) 0.0258(12) Uani 1 1 d . U . . .
H4 H 0.0947 0.8445 0.3685 0.031 Uiso 1 1 calc R U . . .
C5 C 0.1223(6) 0.7309(4) 0.35953(16) 0.0313(13) Uani 1 1 d . U . . .
C6 C 0.1453(6) 0.6606(4) 0.37549(16) 0.0289(13) Uani 1 1 d . U . . .
H6 H 0.1541 0.6166 0.3621 0.035 Uiso 1 1 calc R U . . .
C7 C 0.0703(6) 0.7966(4) 0.30761(17) 0.0351(14) Uani 1 1 d . U . . .
H7A H 0.1330 0.8361 0.3081 0.042 Uiso 1 1 calc R U . . .
H7B H -0.0017 0.8159 0.3195 0.042 Uiso 1 1 calc R U . . .
C8 C 0.0384(7) 0.7778(5) 0.27088(18) 0.0418(16) Uani 1 1 d . U . . .
H8A H 0.0001 0.7276 0.2699 0.050 Uiso 1 1 calc R U . . .
H8B H -0.0197 0.8152 0.2621 0.050 Uiso 1 1 calc R U . . .
C9 C 0.1196(7) 0.7534(5) 0.21563(17) 0.0438(17) Uani 1 1 d . U . . .
H9A H 0.0470 0.7792 0.2070 0.053 Uiso 1 1 calc R U . . .
H9B H 0.1042 0.6986 0.2154 0.053 Uiso 1 1 calc R U . . .
C10 C 0.2285(7) 0.7719(4) 0.19283(17) 0.0426(17) Uani 1 1 d . U . . .
H10A H 0.2097 0.7590 0.1690 0.051 Uiso 1 1 calc R U . . .
H10B H 0.2461 0.8264 0.1940 0.051 Uiso 1 1 calc R U . . .
C11 C 0.4387(8) 0.7473(5) 0.18390(18) 0.0468(18) Uani 1 1 d . U . . .
H11A H 0.4606 0.8008 0.1868 0.056 Uiso 1 1 calc R U . . .
H11B H 0.4223 0.7384 0.1596 0.056 Uiso 1 1 calc R U . . .
C12 C 0.5423(8) 0.6971(5) 0.19576(18) 0.0465(18) Uani 1 1 d . U . . .
H12A H 0.5176 0.6437 0.1946 0.056 Uiso 1 1 calc R U . . .
H12B H 0.6125 0.7040 0.1806 0.056 Uiso 1 1 calc R U . . .
C13 C 0.6887(8) 0.6782(5) 0.2376(2) 0.054(2) Uani 1 1 d . U . . .
H13A H 0.7550 0.7022 0.2248 0.064 Uiso 1 1 calc R U . . .
H13B H 0.6846 0.6247 0.2309 0.064 Uiso 1 1 calc R U . . .
C14 C 0.7133(7) 0.6839(5) 0.2752(2) 0.0462(18) Uani 1 1 d . U . . .
H14A H 0.6462 0.6609 0.2881 0.055 Uiso 1 1 calc R U . . .
H14B H 0.7879 0.6563 0.2809 0.055 Uiso 1 1 calc R U . . .
C15 C 0.7445(6) 0.7778(4) 0.31911(18) 0.0356(15) Uani 1 1 d . U . . .
C16 C 0.7631(6) 0.7206(4) 0.34395(19) 0.0377(15) Uani 1 1 d . U . . .
H16 H 0.7629 0.6693 0.3375 0.045 Uiso 1 1 calc R U . . .
C17 C 0.7819(6) 0.7408(4) 0.3782(2) 0.0387(15) Uani 1 1 d . U . . .
C18 C 0.7801(6) 0.8170(4) 0.38839(17) 0.0310(13) Uani 1 1 d . U . . .
H18 H 0.7897 0.8302 0.4115 0.037 Uiso 1 1 calc R U . . .
C19 C 0.7635(5) 0.8739(3) 0.36298(17) 0.0276(13) Uani 1 1 d . U . . .
C20 C 0.7460(5) 0.8555(4) 0.32821(17) 0.0306(13) Uani 1 1 d . U . . .
H20 H 0.7356 0.8935 0.3116 0.037 Uiso 1 1 calc R U . . .
C21 C 0.8121(7) 0.6954(4) 0.43587(19) 0.0395(16) Uani 1 1 d . U . . .
H21A H 0.7356 0.7152 0.4451 0.047 Uiso 1 1 calc R U . . .
H21B H 0.8761 0.7330 0.4399 0.047 Uiso 1 1 calc R U . . .
C22 C 0.8446(7) 0.6198(5) 0.4531(2) 0.0493(18) Uani 1 1 d . U . . .
H22A H 0.9201 0.5997 0.4434 0.059 Uiso 1 1 calc R U . . .
H22B H 0.8567 0.6276 0.4777 0.059 Uiso 1 1 calc R U . . .
C23 C 0.7797(8) 0.4912(4) 0.4546(2) 0.0452(17) Uani 1 1 d . U . . .
H23A H 0.7993 0.4861 0.4789 0.054 Uiso 1 1 calc R U . . .
H23B H 0.8524 0.4781 0.4414 0.054 Uiso 1 1 calc R U . . .
C24 C 0.6808(9) 0.4381(5) 0.4458(2) 0.057(2) Uani 1 1 d . U . . .
H24 H 0.6864 0.4006 0.4288 0.068 Uiso 1 1 calc R U . . .
C25 C 0.4854(12) 0.3936(7) 0.4731(4) 0.037(4) Uani 0.56(2) 1 d . U P A 1
H25A H 0.4531 0.4013 0.4962 0.044 Uiso 0.56(2) 1 calc R U P A 1
H25B H 0.5220 0.3430 0.4722 0.044 Uiso 0.56(2) 1 calc R U P A 1
C26 C 0.3823(12) 0.3988(7) 0.4471(4) 0.033(4) Uani 0.56(2) 1 d . U P A 1
H26A H 0.4150 0.4056 0.4240 0.040 Uiso 0.56(2) 1 calc R U P A 1
H26B H 0.3335 0.3523 0.4475 0.040 Uiso 0.56(2) 1 calc R U P A 1
C27 C 0.2020(9) 0.4571(5) 0.4358(2) 0.057(2) Uani 1 1 d . U . . .
H27A H 0.1300 0.4561 0.4505 0.068 Uiso 1 1 calc R U . . .
H27B H 0.2054 0.4089 0.4233 0.068 Uiso 1 1 calc R U . . .
C28 C 0.1901(9) 0.5205(4) 0.4107(2) 0.0484(18) Uani 1 1 d . U . . .
H28A H 0.2623 0.5229 0.3961 0.058 Uiso 1 1 calc R U . . .
H28B H 0.1190 0.5123 0.3961 0.058 Uiso 1 1 calc R U . . .
C29 C 0.1269(5) 0.8626(4) 0.43712(15) 0.0268(12) Uani 1 1 d . U . . .
C30 C 0.0418(5) 0.9884(3) 0.45154(15) 0.0267(12) Uani 1 1 d . U . . .
H30A H 0.0766 0.9786 0.4742 0.032 Uiso 1 1 calc R U . . .
H30B H -0.0432 1.0031 0.4547 0.032 Uiso 1 1 calc R U . . .
C31 C 0.1102(5) 1.0539(3) 0.43487(14) 0.0218(11) Uani 1 1 d . U . . .
C32 C 0.0477(5) 1.1099(3) 0.41780(15) 0.0262(12) Uani 1 1 d . U . . .
H32 H -0.0370 1.1052 0.4159 0.031 Uiso 1 1 calc R U . . .
C33 C 0.1044(5) 1.1745(4) 0.40279(15) 0.0272(13) Uani 1 1 d . U . . .
C34 C 0.0373(7) 1.2324(4) 0.38570(17) 0.0364(15) Uani 1 1 d . U . . .
H34 H -0.0477 1.2292 0.3845 0.044 Uiso 1 1 calc R U . . .
C35 C 0.0965(8) 1.2930(4) 0.3709(2) 0.0467(18) Uani 1 1 d . U . . .
H35 H 0.0516 1.3314 0.3601 0.056 Uiso 1 1 calc R U . . .
C36 C 0.2240(8) 1.2978(4) 0.37209(18) 0.0394(16) Uani 1 1 d . U . . .
H36 H 0.2631 1.3383 0.3610 0.047 Uiso 1 1 calc R U . . .
C37 C 0.2931(6) 1.2441(3) 0.38921(14) 0.0266(12) Uani 1 1 d . U . . .
H37 H 0.3778 1.2499 0.3906 0.032 Uiso 1 1 calc R U . . .
C38 C 0.2361(5) 1.1799(3) 0.40471(13) 0.0221(11) Uani 1 1 d . U . . .
C39 C 0.3019(5) 1.1205(3) 0.42185(13) 0.0206(11) Uani 1 1 d . U . . .
C40 C 0.2411(5) 1.0589(3) 0.43628(13) 0.0195(11) Uani 1 1 d . U . . .
C41 C 0.4954(5) 1.1572(3) 0.45352(14) 0.0215(11) Uani 1 1 d . U . . .
C42 C 0.4306(5) 1.1752(3) 0.48436(14) 0.0247(12) Uani 1 1 d . U . . .
H42 H 0.3463 1.1672 0.4855 0.030 Uiso 1 1 calc R U . . .
C43 C 0.4910(6) 1.2043(4) 0.51240(16) 0.0321(14) Uani 1 1 d . U . . .
H43 H 0.4470 1.2156 0.5324 0.039 Uiso 1 1 calc R U . . .
C44 C 0.6173(6) 1.2175(4) 0.51180(18) 0.0344(14) Uani 1 1 d . U . . .
H44 H 0.6563 1.2379 0.5311 0.041 Uiso 1 1 calc R U . . .
C45 C 0.6841(6) 1.2002(4) 0.48252(17) 0.0330(14) Uani 1 1 d . U . . .
H45 H 0.7682 1.2090 0.4822 0.040 Uiso 1 1 calc R U . . .
C46 C 0.6252(6) 1.1692(3) 0.45287(15) 0.0267(12) Uani 1 1 d . U . . .
C47 C 0.6906(5) 1.1476(3) 0.42324(16) 0.0255(12) Uani 1 1 d . U . . .
H47 H 0.7745 1.1571 0.4225 0.031 Uiso 1 1 calc R U . . .
C48 C 0.6365(5) 1.1134(3) 0.39560(14) 0.0222(11) Uani 1 1 d . U . . .
C49 C 0.5072(5) 1.1035(3) 0.39579(14) 0.0211(11) Uani 1 1 d . U . . .
C50 C 0.4368(5) 1.1255(3) 0.42387(14) 0.0215(11) Uani 1 1 d . U . . .
C51 C 0.7124(6) 1.0892(3) 0.36414(15) 0.0272(12) Uani 1 1 d . U . . .
H51A H 0.6836 1.1172 0.3441 0.033 Uiso 1 1 calc R U . . .
H51B H 0.7973 1.1033 0.3680 0.033 Uiso 1 1 calc R U . . .
C52 C 0.7664(5) 0.9556(3) 0.37568(15) 0.0249(12) Uani 1 1 d . U . . .
C53 C 0.5321(7) 0.1371(4) 0.01860(17) 0.0387(15) Uani 1 1 d . U . . .
H53A H 0.5543 0.0845 0.0222 0.058 Uiso 1 1 calc R U . . .
H53B H 0.5883 0.1601 0.0026 0.058 Uiso 1 1 calc R U . . .
H53C H 0.4504 0.1397 0.0094 0.058 Uiso 1 1 calc R U . . .
C54 C 0.5747(6) 0.2528(4) 0.05225(16) 0.0307(13) Uani 1 1 d . U . . .
H54 H 0.5960 0.2772 0.0317 0.037 Uiso 1 1 calc R U . . .
C55 C 0.5815(6) 0.2919(4) 0.08287(15) 0.0282(13) Uani 1 1 d . U . . .
H55 H 0.6065 0.3429 0.0829 0.034 Uiso 1 1 calc R U . . .
C56 C 0.5512(5) 0.2563(4) 0.11386(15) 0.0271(12) Uani 1 1 d . U . . .
C57 C 0.5092(6) 0.1806(4) 0.11195(17) 0.0331(14) Uani 1 1 d . U . . .
H57 H 0.4853 0.1552 0.1320 0.040 Uiso 1 1 calc R U . . .
C58 C 0.5030(7) 0.1439(4) 0.08079(17) 0.0353(14) Uani 1 1 d . U . . .
H58 H 0.4745 0.0937 0.0800 0.042 Uiso 1 1 calc R U . . .
C59 C 0.6010(7) 0.4049(4) 0.24453(17) 0.0416(16) Uani 1 1 d . U . . .
H59A H 0.5316 0.3923 0.2587 0.062 Uiso 1 1 calc R U . . .
H59B H 0.6047 0.4594 0.2413 0.062 Uiso 1 1 calc R U . . .
H59C H 0.6748 0.3876 0.2556 0.062 Uiso 1 1 calc R U . . .
C60 C 0.5769(6) 0.4084(4) 0.18185(16) 0.0311(13) Uani 1 1 d . U . . .
H60 H 0.5778 0.4616 0.1835 0.037 Uiso 1 1 calc R U . . .
C61 C 0.5638(6) 0.3761(3) 0.15012(15) 0.0281(13) Uani 1 1 d . U . . .
H61 H 0.5551 0.4066 0.1305 0.034 Uiso 1 1 calc R U . . .
C62 C 0.5634(5) 0.2951(3) 0.14737(15) 0.0255(12) Uani 1 1 d . U . . .
C63 C 0.5758(6) 0.2529(4) 0.17810(16) 0.0325(14) Uani 1 1 d . U . . .
H63 H 0.5750 0.1997 0.1773 0.039 Uiso 1 1 calc R U . . .
C64 C 0.5892(6) 0.2899(4) 0.20967(17) 0.0355(14) Uani 1 1 d . U . . .
H64 H 0.5985 0.2616 0.2299 0.043 Uiso 1 1 calc R U . . .
C65 C 0.7542(11) 0.0953(6) 0.2368(3) 0.077(3) Uani 1 1 d . U . . .
H65A H 0.7547 0.1481 0.2437 0.116 Uiso 1 1 calc R U . . .
H65B H 0.7174 0.0908 0.2143 0.116 Uiso 1 1 calc R U . . .
H65C H 0.8368 0.0764 0.2360 0.116 Uiso 1 1 calc R U . . .
C66 C 0.6826(8) 0.0499(5) 0.26206(19) 0.0502(19) Uani 1 1 d . U . . .
C67 C 0.3567(7) 0.3961(5) 0.02241(18) 0.0410(16) Uani 1 1 d . U . . .
C68 C 0.3651(9) 0.4775(5) 0.0287(2) 0.058(2) Uani 1 1 d . U . . .
H68A H 0.3302 0.4892 0.0508 0.087 Uiso 1 1 calc R U . . .
H68B H 0.3210 0.5046 0.0110 0.087 Uiso 1 1 calc R U . . .
H68C H 0.4497 0.4929 0.0283 0.087 Uiso 1 1 calc R U . . .
F1 F 0.9196(5) 0.5874(4) 0.21663(15) 0.0541(15) Uani 0.833(6) 1 d . U P B 1
F2 F 0.8023(5) 0.5793(4) 0.16887(15) 0.0551(15) Uani 0.833(6) 1 d . U P B 1
F3 F 1.0063(5) 0.5838(4) 0.16407(15) 0.0581(16) Uani 0.833(6) 1 d . U P B 1
F4 F 0.9068(9) 0.4738(4) 0.15286(17) 0.080(2) Uani 0.833(6) 1 d . U P B 1
F5 F 1.0206(6) 0.4804(5) 0.2001(2) 0.072(2) Uani 0.833(6) 1 d . U P B 1
F6 F 0.8187(10) 0.4797(6) 0.2056(3) 0.056(2) Uani 0.833(6) 1 d . U P B 1
P1 P 0.9126(2) 0.53086(13) 0.18442(6) 0.0352(7) Uani 0.833(6) 1 d . . P B 1
F7 F 0.6183(7) 1.0486(5) 0.1583(2) 0.121(3) Uani 1 1 d . U . . .
F8 F 0.4803(12) 1.0593(5) 0.1853(3) 0.156(4) Uani 1 1 d . U . . .
F9 F 0.5773(11) 0.9450(6) 0.1904(3) 0.144(4) Uani 1 1 d . U . . .
F10 F 0.5434(14) 0.9445(10) 0.1369(3) 0.216(6) Uani 1 1 d . U . . .
F11 F 0.4116(12) 1.0278(5) 0.1366(3) 0.163(4) Uani 1 1 d . U . . .
F12 F 0.3910(9) 0.9457(5) 0.1796(2) 0.128(3) Uani 1 1 d . U . . .
N1 N 0.7061(5) 1.0071(3) 0.35683(13) 0.0265(11) Uani 1 1 d . . . . .
H1 H 0.6620 0.9915 0.3398 0.032 Uiso 1 1 calc R U . . .
N2 N 0.0469(4) 0.9179(3) 0.43104(13) 0.0271(11) Uani 1 1 d . . . . .
H2A H -0.0043 0.9123 0.4143 0.032 Uiso 1 1 calc R U . . .
N3 N 0.5886(5) 0.3670(3) 0.21076(13) 0.0315(12) Uani 1 1 d . . . . .
N4 N 0.5371(5) 0.1784(3) 0.05157(13) 0.0317(12) Uani 1 1 d . . . . .
N5 N 0.6275(7) 0.0177(4) 0.28175(16) 0.0526(17) Uani 1 1 d . . . . .
N6 N 0.3492(9) 0.3315(4) 0.01812(18) 0.063(2) Uani 1 1 d . . . . .
O1 O 0.8229(4) 0.9725(2) 0.40205(12) 0.0334(10) Uani 1 1 d . U . . .
O2 O 0.8003(5) 0.6801(3) 0.39954(14) 0.0466(13) Uani 1 1 d . U . . .
O3 O 0.7474(4) 0.5668(3) 0.44764(14) 0.0439(12) Uani 1 1 d . U . . .
O4 O 0.5774(6) 0.4506(3) 0.4659(2) 0.0661(17) Uani 1 1 d . U . . .
O5 O 0.3086(6) 0.4640(3) 0.45685(15) 0.0554(15) Uani 1 1 d . U . . .
O6 O 0.1769(5) 0.5899(3) 0.42939(11) 0.0391(11) Uani 1 1 d . U . . .
O7 O 0.7260(5) 0.7625(3) 0.28478(13) 0.0416(11) Uani 1 1 d . U . . .
O8 O 0.5747(5) 0.7156(3) 0.22943(13) 0.0477(13) Uani 1 1 d . U . . .
O9 O 0.3314(5) 0.7299(3) 0.20399(12) 0.0413(11) Uani 1 1 d . U . . .
O10 O 0.1452(4) 0.7782(3) 0.25009(12) 0.0383(11) Uani 1 1 d . U . . .
O11 O 0.1141(4) 0.7291(3) 0.32450(11) 0.0353(10) Uani 1 1 d . U . . .
O12 O 0.2045(4) 0.8685(3) 0.46103(11) 0.0307(10) Uani 1 1 d . U . . .
O13 O 0.3103(4) 1.0041(3) 0.45182(12) 0.0306(10) Uani 1 1 d . U . . .
H13 H 0.2690 0.9653 0.4545 0.046 Uiso 1 1 calc R U . . .
O14 O 0.4567(4) 1.0713(2) 0.36705(10) 0.0270(9) Uani 1 1 d . U . . .
H14 H 0.3823 1.0786 0.3671 0.040 Uiso 1 1 calc R U . . .
P2 P 0.4969(4) 0.99044(13) 0.16526(7) 0.0842(12) Uani 1 1 d . . . . .
F6' F 0.832(8) 0.494(5) 0.213(2) 0.09(3) Uani 0.167(6) 1 d . U P B 2
P1' P 0.9768(11) 0.5252(6) 0.2078(3) 0.033(3) Uani 0.167(6) 1 d . . P B 2
F1' F 0.955(3) 0.5799(16) 0.2407(8) 0.052(7) Uani 0.167(6) 1 d . U P B 2
F5' F 1.033(3) 0.4671(16) 0.2291(7) 0.051(7) Uani 0.167(6) 1 d . U P B 2
F2' F 0.925(3) 0.5917(16) 0.1833(7) 0.050(7) Uani 0.167(6) 1 d . U P B 2
F4' F 0.996(2) 0.4741(15) 0.1734(8) 0.044(6) Uani 0.167(6) 1 d . U P B 2
F3' F 1.106(3) 0.561(2) 0.2061(8) 0.065(8) Uani 0.167(6) 1 d . U P B 2
C26' C 0.3841(18) 0.4028(10) 0.4664(6) 0.043(5) Uani 0.44(2) 1 d . U P A 2
H26C H 0.3368 0.3562 0.4634 0.052 Uiso 0.44(2) 1 calc R U P A 2
H26D H 0.4003 0.4078 0.4909 0.052 Uiso 0.44(2) 1 calc R U P A 2
C25' C 0.5024(15) 0.3909(8) 0.4493(4) 0.034(5) Uani 0.44(2) 1 d . U P A 2
H25C H 0.4965 0.3988 0.4245 0.041 Uiso 0.44(2) 1 calc R U P A 2
H25D H 0.5346 0.3400 0.4538 0.041 Uiso 0.44(2) 1 calc R U P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O6 1.371(8) . ?
C1 C6 1.387(9) . ?
C1 C2 1.392(9) . ?
C2 C3 1.371(9) . ?
C2 H2 0.9300 . ?
C3 C4 1.422(9) . ?
C3 C29 1.492(9) . ?
C4 C5 1.392(9) . ?
C4 H4 0.9300 . ?
C5 O11 1.358(8) . ?
C5 C6 1.396(9) . ?
C6 H6 0.9300 . ?
C7 O11 1.428(8) . ?
C7 C8 1.499(10) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 O10 1.416(9) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 O10 1.429(8) . ?
C9 C10 1.514(11) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 O9 1.408(10) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 O9 1.436(9) . ?
C11 C12 1.502(12) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 O8 1.388(9) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 O8 1.439(10) . ?
C13 C14 1.483(12) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 O7 1.428(9) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C16 1.400(10) . ?
C15 O7 1.369(9) . ?
C15 C20 1.400(9) . ?
C16 C17 1.385(11) . ?
C16 H16 0.9300 . ?
C17 O2 1.358(9) . ?
C17 C18 1.387(9) . ?
C18 C19 1.409(9) . ?
C18 H18 0.9300 . ?
C19 C20 1.396(9) . ?
C19 C52 1.508(8) . ?
C20 H20 0.9300 . ?
C21 O2 1.436(9) . ?
C21 C22 1.521(10) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 O3 1.422(9) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 O3 1.391(9) . ?
C23 C24 1.462(12) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 O4 1.387(12) . ?
C24 H24 0.9300 . ?
C25 O4 1.439(13) . ?
C25 C26 1.51(2) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 O5 1.443(14) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 O5 1.424(11) . ?
C27 C28 1.478(11) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 O6 1.417(9) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 O12 1.258(7) . ?
C29 N2 1.321(8) . ?
C30 N2 1.464(8) . ?
C30 C31 1.509(8) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 C32 1.361(8) . ?
C31 C40 1.431(8) . ?
C32 C33 1.411(9) . ?
C32 H32 0.9300 . ?
C33 C34 1.411(9) . ?
C33 C38 1.440(9) . ?
C34 C35 1.364(11) . ?
C34 H34 0.9300 . ?
C35 C36 1.392(12) . ?
C35 H35 0.9300 . ?
C36 C37 1.373(10) . ?
C36 H36 0.9300 . ?
C37 C38 1.415(8) . ?
C37 H37 0.9300 . ?
C38 C39 1.424(8) . ?
C39 C40 1.380(8) . ?
C39 C50 1.475(8) . ?
C40 O13 1.359(7) . ?
C41 C50 1.425(8) . ?
C41 C46 1.430(9) . ?
C41 C42 1.422(8) . ?
C42 C43 1.367(9) . ?
C42 H42 0.9300 . ?
C43 C44 1.396(10) . ?
C43 H43 0.9300 . ?
C44 C45 1.380(10) . ?
C44 H44 0.9300 . ?
C45 C46 1.422(9) . ?
C45 H45 0.9300 . ?
C46 C47 1.401(9) . ?
C47 C48 1.359(8) . ?
C47 H47 0.9300 . ?
C48 C49 1.420(8) . ?
C48 C51 1.530(8) . ?
C49 O14 1.362(7) . ?
C49 C50 1.384(8) . ?
C51 N1 1.462(7) . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C52 O1 1.227(7) . ?
C52 N1 1.330(8) . ?
C53 N4 1.465(8) . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C54 N4 1.362(9) . ?
C54 C55 1.369(9) . ?
C54 H54 0.9300 . ?
C55 C56 1.390(9) . ?
C55 H55 0.9300 . ?
C56 C57 1.400(9) . ?
C56 C62 1.469(8) . ?
C57 C58 1.366(9) . ?
C57 H57 0.9300 . ?
C58 N4 1.333(8) . ?
C58 H58 0.9300 . ?
C59 N3 1.470(8) . ?
C59 H59A 0.9600 . ?
C59 H59B 0.9600 . ?
C59 H59C 0.9600 . ?
C60 N3 1.337(8) . ?
C60 C61 1.358(9) . ?
C60 H60 0.9300 . ?
C61 C62 1.417(9) . ?
C61 H61 0.9300 . ?
C62 C63 1.404(9) . ?
C63 C64 1.389(10) . ?
C63 H63 0.9300 . ?
C64 N3 1.345(9) . ?
C64 H64 0.9300 . ?
C65 C66 1.480(12) . ?
C65 H65A 0.9600 . ?
C65 H65B 0.9600 . ?
C65 H65C 0.9600 . ?
C66 N5 1.121(10) . ?
C67 N6 1.143(10) . ?
C67 C68 1.444(12) . ?
C68 H68A 0.9600 . ?
C68 H68B 0.9600 . ?
C68 H68C 0.9600 . ?
F1 P1 1.591(6) . ?
F2 P1 1.588(6) . ?
F3 P1 1.586(6) . ?
F4 P1 1.577(6) . ?
F5 P1 1.590(7) . ?
F6 P1 1.587(9) . ?
F7 P2 1.690(9) . ?
F8 P2 1.441(8) . ?
F9 P2 1.531(10) . ?
F10 P2 1.450(10) . ?
F11 P2 1.588(10) . ?
F12 P2 1.499(9) . ?
N1 H1 0.8600 . ?
N2 H2A 0.8600 . ?
O4 C25' 1.473(16) . ?
O5 C26' 1.398(19) . ?
O13 H13 0.8200 . ?
O14 H14 0.8200 . ?
F6' P1' 1.68(9) . ?
P1' F2' 1.60(3) . ?
P1' F3' 1.55(3) . ?
P1' F5' 1.44(3) . ?
P1' F1' 1.61(3) . ?
P1' F4' 1.62(3) . ?
C26' C25' 1.46(3) . ?
C26' H26C 0.9700 . ?
C26' H26D 0.9700 . ?
C25' H25C 0.9700 . ?
C25' H25D 0.9700 . ?

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
O6 C1 C6 125.1(6) . . ?
O6 C1 C2 115.5(5) . . ?
C6 C1 C2 119.5(6) . . ?
C3 C2 C1 120.6(6) . . ?
C3 C2 H2 119.7 . . ?
C1 C2 H2 119.7 . . ?
C2 C3 C4 120.9(6) . . ?
C2 C3 C29 119.1(5) . . ?
C4 C3 C29 119.9(5) . . ?
C5 C4 C3 117.9(6) . . ?
C5 C4 H4 121.0 . . ?
C3 C4 H4 121.0 . . ?
O11 C5 C6 115.6(6) . . ?
O11 C5 C4 123.6(6) . . ?
C6 C5 C4 120.7(6) . . ?
C1 C6 C5 120.4(6) . . ?
C1 C6 H6 119.8 . . ?
C5 C6 H6 119.8 . . ?
O11 C7 C8 109.3(6) . . ?
O11 C7 H7A 109.8 . . ?
C8 C7 H7A 109.8 . . ?
O11 C7 H7B 109.8 . . ?
C8 C7 H7B 109.8 . . ?
H7A C7 H7B 108.3 . . ?
O10 C8 C7 110.3(6) . . ?
O10 C8 H8A 109.6 . . ?
C7 C8 H8A 109.6 . . ?
O10 C8 H8B 109.6 . . ?
C7 C8 H8B 109.6 . . ?
H8A C8 H8B 108.1 . . ?
O10 C9 C10 109.0(6) . . ?
O10 C9 H9A 109.9 . . ?
C10 C9 H9A 109.9 . . ?
O10 C9 H9B 109.9 . . ?
C10 C9 H9B 109.9 . . ?
H9A C9 H9B 108.3 . . ?
O9 C10 C9 109.6(6) . . ?
O9 C10 H10A 109.7 . . ?
C9 C10 H10A 109.7 . . ?
O9 C10 H10B 109.7 . . ?
C9 C10 H10B 109.7 . . ?
H10A C10 H10B 108.2 . . ?
O9 C11 C12 108.9(6) . . ?
O9 C11 H11A 109.9 . . ?
C12 C11 H11A 109.9 . . ?
O9 C11 H11B 109.9 . . ?
C12 C11 H11B 109.9 . . ?
H11A C11 H11B 108.3 . . ?
O8 C12 C11 110.0(6) . . ?
O8 C12 H12A 109.7 . . ?
C11 C12 H12A 109.7 . . ?
O8 C12 H12B 109.7 . . ?
C11 C12 H12B 109.7 . . ?
H12A C12 H12B 108.2 . . ?
O8 C13 C14 110.0(6) . . ?
O8 C13 H13A 109.7 . . ?
C14 C13 H13A 109.7 . . ?
O8 C13 H13B 109.7 . . ?
C14 C13 H13B 109.7 . . ?
H13A C13 H13B 108.2 . . ?
O7 C14 C13 109.6(7) . . ?
O7 C14 H14A 109.8 . . ?
C13 C14 H14A 109.8 . . ?
O7 C14 H14B 109.8 . . ?
C13 C14 H14B 109.8 . . ?
H14A C14 H14B 108.2 . . ?
C16 C15 O7 123.3(6) . . ?
C16 C15 C20 121.0(6) . . ?
O7 C15 C20 115.7(6) . . ?
C15 C16 C17 119.8(6) . . ?
C15 C16 H16 120.1 . . ?
C17 C16 H16 120.1 . . ?
O2 C17 C18 125.2(7) . . ?
O2 C17 C16 113.9(6) . . ?
C18 C17 C16 120.9(7) . . ?
C17 C18 C19 118.6(6) . . ?
C17 C18 H18 120.7 . . ?
C19 C18 H18 120.7 . . ?
C18 C19 C20 121.8(6) . . ?
C18 C19 C52 115.9(5) . . ?
C20 C19 C52 122.3(6) . . ?
C19 C20 C15 117.8(6) . . ?
C19 C20 H20 121.1 . . ?
C15 C20 H20 121.1 . . ?
O2 C21 C22 106.8(6) . . ?
O2 C21 H21A 110.4 . . ?
C22 C21 H21A 110.4 . . ?
O2 C21 H21B 110.4 . . ?
C22 C21 H21B 110.4 . . ?
H21A C21 H21B 108.6 . . ?
O3 C22 C21 108.9(6) . . ?
O3 C22 H22A 109.9 . . ?
C21 C22 H22A 109.9 . . ?
O3 C22 H22B 109.9 . . ?
C21 C22 H22B 109.9 . . ?
H22A C22 H22B 108.3 . . ?
O3 C23 C24 111.6(7) . . ?
O3 C23 H23A 109.3 . . ?
C24 C23 H23A 109.3 . . ?
O3 C23 H23B 109.3 . . ?
C24 C23 H23B 109.3 . . ?
H23A C23 H23B 108.0 . . ?
O4 C24 C23 111.7(7) . . ?
O4 C24 H24 124.2 . . ?
C23 C24 H24 124.2 . . ?
O4 C25 C26 110.4(11) . . ?
O4 C25 H25A 109.6 . . ?
C26 C25 H25A 109.6 . . ?
O4 C25 H25B 109.6 . . ?
C26 C25 H25B 109.6 . . ?
H25A C25 H25B 108.1 . . ?
O5 C26 C25 106.7(11) . . ?
O5 C26 H26A 110.4 . . ?
C25 C26 H26A 110.4 . . ?
O5 C26 H26B 110.4 . . ?
C25 C26 H26B 110.4 . . ?
H26A C26 H26B 108.6 . . ?
O5 C27 C28 112.6(8) . . ?
O5 C27 H27A 109.1 . . ?
C28 C27 H27A 109.1 . . ?
O5 C27 H27B 109.1 . . ?
C28 C27 H27B 109.1 . . ?
H27A C27 H27B 107.8 . . ?
O6 C28 C27 108.3(6) . . ?
O6 C28 H28A 110.0 . . ?
C27 C28 H28A 110.0 . . ?
O6 C28 H28B 110.0 . . ?
C27 C28 H28B 110.0 . . ?
H28A C28 H28B 108.4 . . ?
O12 C29 N2 121.0(6) . . ?
O12 C29 C3 119.2(5) . . ?
N2 C29 C3 119.7(5) . . ?
N2 C30 C31 112.7(5) . . ?
N2 C30 H30A 109.1 . . ?
C31 C30 H30A 109.1 . . ?
N2 C30 H30B 109.1 . . ?
C31 C30 H30B 109.1 . . ?
H30A C30 H30B 107.8 . . ?
C32 C31 C40 118.3(5) . . ?
C32 C31 C30 120.2(5) . . ?
C40 C31 C30 121.5(5) . . ?
C31 C32 C33 123.6(5) . . ?
C31 C32 H32 118.2 . . ?
C33 C32 H32 118.2 . . ?
C32 C33 C34 122.5(6) . . ?
C32 C33 C38 117.9(5) . . ?
C34 C33 C38 119.6(6) . . ?
C35 C34 C33 120.3(7) . . ?
C35 C34 H34 119.8 . . ?
C33 C34 H34 119.8 . . ?
C34 C35 C36 120.4(7) . . ?
C34 C35 H35 119.8 . . ?
C36 C35 H35 119.8 . . ?
C35 C36 C37 121.5(7) . . ?
C35 C36 H36 119.3 . . ?
C37 C36 H36 119.3 . . ?
C36 C37 C38 120.2(6) . . ?
C36 C37 H37 119.9 . . ?
C38 C37 H37 119.9 . . ?
C39 C38 C37 123.5(5) . . ?
C39 C38 C33 118.6(5) . . ?
C37 C38 C33 117.9(5) . . ?
C40 C39 C38 120.9(5) . . ?
C40 C39 C50 120.2(5) . . ?
C38 C39 C50 119.0(5) . . ?
O13 C40 C39 117.5(5) . . ?
O13 C40 C31 121.8(5) . . ?
C39 C40 C31 120.7(5) . . ?
C50 C41 C46 119.1(5) . . ?
C50 C41 C42 122.5(5) . . ?
C46 C41 C42 118.3(5) . . ?
C43 C42 C41 120.5(6) . . ?
C43 C42 H42 119.7 . . ?
C41 C42 H42 119.7 . . ?
C42 C43 C44 121.6(6) . . ?
C42 C43 H43 119.2 . . ?
C44 C43 H43 119.2 . . ?
C45 C44 C43 119.9(6) . . ?
C45 C44 H44 120.1 . . ?
C43 C44 H44 120.1 . . ?
C44 C45 C46 120.4(6) . . ?
C44 C45 H45 119.8 . . ?
C46 C45 H45 119.8 . . ?
C47 C46 C45 122.1(6) . . ?
C47 C46 C41 118.6(5) . . ?
C45 C46 C41 119.2(6) . . ?
C48 C47 C46 122.7(6) . . ?
C48 C47 H47 118.6 . . ?
C46 C47 H47 118.6 . . ?
C47 C48 C49 118.7(5) . . ?
C47 C48 C51 120.8(5) . . ?
C49 C48 C51 120.5(5) . . ?
O14 C49 C50 122.0(5) . . ?
O14 C49 C48 116.6(5) . . ?
C50 C49 C48 121.4(5) . . ?
C49 C50 C41 119.3(5) . . ?
C49 C50 C39 119.7(5) . . ?
C41 C50 C39 120.8(5) . . ?
N1 C51 C48 113.5(5) . . ?
N1 C51 H51A 108.9 . . ?
C48 C51 H51A 108.9 . . ?
N1 C51 H51B 108.9 . . ?
C48 C51 H51B 108.9 . . ?
H51A C51 H51B 107.7 . . ?
O1 C52 N1 122.8(5) . . ?
O1 C52 C19 120.5(5) . . ?
N1 C52 C19 116.7(5) . . ?
N4 C53 H53A 109.5 . . ?
N4 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
N4 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
N4 C54 C55 120.6(6) . . ?
N4 C54 H54 119.7 . . ?
C55 C54 H54 119.7 . . ?
C56 C55 C54 120.7(6) . . ?
C56 C55 H55 119.7 . . ?
C54 C55 H55 119.7 . . ?
C55 C56 C57 117.0(6) . . ?
C55 C56 C62 122.2(6) . . ?
C57 C56 C62 120.8(6) . . ?
C58 C57 C56 120.3(6) . . ?
C58 C57 H57 119.8 . . ?
C56 C57 H57 119.8 . . ?
N4 C58 C57 121.5(6) . . ?
N4 C58 H58 119.3 . . ?
C57 C58 H58 119.3 . . ?
N3 C59 H59A 109.5 . . ?
N3 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
N3 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
N3 C60 C61 122.8(6) . . ?
N3 C60 H60 118.6 . . ?
C61 C60 H60 118.6 . . ?
C60 C61 C62 118.8(6) . . ?
C60 C61 H61 120.6 . . ?
C62 C61 H61 120.6 . . ?
C63 C62 C61 117.3(6) . . ?
C63 C62 C56 120.9(6) . . ?
C61 C62 C56 121.8(5) . . ?
C64 C63 C62 120.7(6) . . ?
C64 C63 H63 119.6 . . ?
C62 C63 H63 119.6 . . ?
N3 C64 C63 119.4(6) . . ?
N3 C64 H64 120.3 . . ?
C63 C64 H64 120.3 . . ?
C66 C65 H65A 109.5 . . ?
C66 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C66 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
N5 C66 C65 177.7(10) . . ?
N6 C67 C68 178.6(9) . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
F4 P1 F3 90.5(4) . . ?
F4 P1 F6 91.1(6) . . ?
F3 P1 F6 178.4(6) . . ?
F4 P1 F5 88.6(5) . . ?
F3 P1 F5 92.0(4) . . ?
F6 P1 F5 88.3(5) . . ?
F4 P1 F1 179.0(4) . . ?
F3 P1 F1 89.8(3) . . ?
F6 P1 F1 88.6(5) . . ?
F5 P1 F1 90.5(4) . . ?
F4 P1 F2 90.7(4) . . ?
F3 P1 F2 89.4(3) . . ?
F6 P1 F2 90.4(5) . . ?
F5 P1 F2 178.4(4) . . ?
F1 P1 F2 90.2(3) . . ?
C52 N1 C51 122.2(5) . . ?
C52 N1 H1 118.9 . . ?
C51 N1 H1 118.9 . . ?
C29 N2 C30 122.8(5) . . ?
C29 N2 H2A 118.6 . . ?
C30 N2 H2A 118.6 . . ?
C60 N3 C64 120.9(6) . . ?
C60 N3 C59 120.6(6) . . ?
C64 N3 C59 118.5(6) . . ?
C54 N4 C58 119.9(5) . . ?
C54 N4 C53 119.7(5) . . ?
C58 N4 C53 120.4(5) . . ?
C17 O2 C21 117.6(6) . . ?
C23 O3 C22 113.4(6) . . ?
C24 O4 C25 124.5(8) . . ?
C24 O4 C25' 95.4(9) . . ?
C26' O5 C27 124.5(10) . . ?
C27 O5 C26 103.8(8) . . ?
C1 O6 C28 118.2(5) . . ?
C15 O7 C14 116.8(6) . . ?
C12 O8 C13 108.7(6) . . ?
C10 O9 C11 111.9(6) . . ?
C8 O10 C9 111.5(5) . . ?
C5 O11 C7 117.3(5) . . ?
C40 O13 H13 109.5 . . ?
C49 O14 H14 109.5 . . ?
F8 P2 F10 155.7(9) . . ?
F8 P2 F12 98.0(7) . . ?
F10 P2 F12 105.1(8) . . ?
F8 P2 F9 99.2(7) . . ?
F10 P2 F9 89.7(8) . . ?
F12 P2 F9 86.4(5) . . ?
F8 P2 F11 87.8(7) . . ?
F10 P2 F11 84.4(8) . . ?
F12 P2 F11 91.2(6) . . ?
F9 P2 F11 172.8(6) . . ?
F8 P2 F7 71.5(6) . . ?
F10 P2 F7 86.4(7) . . ?
F12 P2 F7 167.1(6) . . ?
F9 P2 F7 87.9(5) . . ?
F11 P2 F7 95.8(5) . . ?
F6' P1' F2' 88(3) . . ?
F6' P1' F3' 174(3) . . ?
F2' P1' F3' 90.3(18) . . ?
F6' P1' F5' 96(3) . . ?
F2' P1' F5' 175.8(18) . . ?
F3' P1' F5' 85.6(19) . . ?
F6' P1' F1' 88(3) . . ?
F2' P1' F1' 89.1(16) . . ?
F3' P1' F1' 86.0(16) . . ?
F5' P1' F1' 91.7(16) . . ?
F6' P1' F4' 92(3) . . ?
F2' P1' F4' 87.6(16) . . ?
F3' P1' F4' 94.1(16) . . ?
F5' P1' F4' 91.7(18) . . ?
F1' P1' F4' 176.6(18) . . ?
O5 C26' C25' 120.6(17) . . ?
O5 C26' H26C 107.2 . . ?
C25' C26' H26C 107.2 . . ?
O5 C26' H26D 107.2 . . ?
C25' C26' H26D 107.2 . . ?
H26C C26' H26D 106.8 . . ?
C26' C25' O4 101.0(14) . . ?
C26' C25' H25C 111.6 . . ?
O4 C25' H25C 111.6 . . ?
C26' C25' H25D 111.6 . . ?
O4 C25' H25D 111.6 . . ?
H25C C25' H25D 109.4 . . ?

_refine_diff_density_max         1.053
_refine_diff_density_min         -0.998
_refine_diff_density_rms         0.101



