# Electronic Supplementary Material (ESI) for CrystEngComm
# This journal is (c) The Royal Society of Chemistry 2009

data_global
_journal_name_full               CrystEngComm

_journal_coden_Cambridge         1350

_publ_contact_author_name        'Melchiorre Parisi'
_publ_contact_author_email       MPARISI@UNIME.IT

_publ_section_title              
;
Ion-pair separation via selective
inclusion/segregation processes
;
loop_
_publ_author_name
'Melchiorre Parisi'
'Giuseppe Gattuso'
'Anna Notti'
'Sebastiano Pappalardo'
'Tullio Pilati'
'Giuseppe Resnati'
;
G.Terraneo
;

# Attachment 'RE279_1.CIF'

data_re279
_database_code_depnum_ccdc_archive 'CCDC 698062'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
;
2(C85 H130 O5), C7 H8, 3(C8 F16 I2), 2(C4 H12 N 1+), 2(I 1-)
;
_chemical_formula_sum            'C209 H292 F48 I8 N2 O10'
_chemical_formula_weight         4919.66

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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

_cell_length_a                   15.661(2)
_cell_length_b                   16.626(2)
_cell_length_c                   24.800(3)
_cell_angle_alpha                73.646(10)
_cell_angle_beta                 72.264(10)
_cell_angle_gamma                69.575(10)
_cell_volume                     5651.6(12)
_cell_formula_units_Z            1
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    9743
_cell_measurement_theta_min      2.21
_cell_measurement_theta_max      26.17

_exptl_crystal_description       'elongated table'
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.446
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2496
_exptl_absorpt_coefficient_mu    1.190
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker, 1997'
_exptl_absorpt_correction_T_min  0.6382
_exptl_absorpt_correction_T_max  0.7461

_exptl_special_details           
;
Crystals are clear, colourless needles or elongated tables mixed with
red-gold, very thin (microns) and fragile parallelepipeds and few
bigger twinned crystals red, probably of the same kind. All attempt to
study the red compound failed because the very poor quality of the
material. For a crystal only we obtained a (dubious) cell with a
cell volume of about 550 Å³. We suspect that this material was
butylamonium triodide.
Temperature controlled by an OXFORD low temperature device.

;

_diffrn_ambient_temperature      123(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  'Bruker SMART 2000 CCD diffractometer'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_standards_decay_%        0.00
_diffrn_reflns_number            107106
_diffrn_reflns_av_R_equivalents  0.0497
_diffrn_reflns_av_sigmaI/netI    0.0572
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         1.33
_diffrn_reflns_theta_max         30.66
_reflns_number_total             32241
_reflns_number_gt                21305
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    
;
M.C. Burla, M. Camalli, B. Carrozzini, G.L. Cascarano, C. Giacovazzo,
G. Polidori, R. Spagna (2003).
SIR2002: the program. J. Appl. Cryst. 36,1103
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    
;
ORTEP-III (Farrugia, L.J. (1997) Jour. Appl. Cryst. 30, 565)
and Mercury 1.4.2, CCDC
;
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

_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     
'w=1/[σ²(Fo²)+(0.0433P)²+3.4431P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    noref
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         32241
_refine_ls_number_parameters     1301
_refine_ls_number_restraints     69
_refine_ls_R_factor_all          0.0792
_refine_ls_R_factor_gt           0.0411
_refine_ls_wR_factor_ref         0.1041
_refine_ls_wR_factor_gt          0.0894
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_restrained_S_all      1.003
_refine_ls_shift/su_max          0.003
_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
C1 C 0.76166(18) 0.51974(18) 0.41180(11) 0.0223(6) Uani 1 1 d . . .
H1A H 0.7714 0.4773 0.4480 0.027 Uiso 1 1 calc R . .
H1B H 0.7567 0.5780 0.4174 0.027 Uiso 1 1 calc R . .
C2 C 0.67019(18) 0.52315(18) 0.40073(11) 0.0205(5) Uani 1 1 d . . .
C3 C 0.63601(19) 0.45018(18) 0.42141(11) 0.0226(6) Uani 1 1 d . . .
H3 H 0.6699 0.3992 0.4435 0.027 Uiso 1 1 calc R . .
C4 C 0.55418(19) 0.44993(18) 0.41061(11) 0.0221(5) Uani 1 1 d . . .
C5 C 0.50533(19) 0.52632(18) 0.37851(11) 0.0228(6) Uani 1 1 d . . .
H5 H 0.4494 0.5272 0.3705 0.027 Uiso 1 1 calc R . .
C6 C 0.53549(18) 0.60073(18) 0.35800(11) 0.0211(5) Uani 1 1 d . . .
C7 C 0.48297(19) 0.68026(18) 0.32104(11) 0.0230(6) Uani 1 1 d . . .
H7A H 0.4786 0.7337 0.3332 0.028 Uiso 1 1 calc R . .
H7B H 0.4185 0.6775 0.3270 0.028 Uiso 1 1 calc R . .
C8 C 0.53110(18) 0.68591(17) 0.25726(11) 0.0206(5) Uani 1 1 d . . .
C9 C 0.55254(18) 0.61453(17) 0.23189(12) 0.0215(5) Uani 1 1 d . . .
H9 H 0.5364 0.5634 0.2550 0.026 Uiso 1 1 calc R . .
C10 C 0.59671(18) 0.61512(17) 0.17403(12) 0.0215(5) Uani 1 1 d . . .
C11 C 0.62005(18) 0.69092(17) 0.14170(12) 0.0208(5) Uani 1 1 d . . .
H11 H 0.6521 0.6923 0.1023 0.025 Uiso 1 1 calc R . .
C12 C 0.59816(18) 0.76490(17) 0.16499(11) 0.0188(5) Uani 1 1 d . . .
C13 C 0.61792(18) 0.84837(17) 0.12594(11) 0.0210(5) Uani 1 1 d . . .
H13A H 0.5797 0.8698 0.0968 0.025 Uiso 1 1 calc R . .
H13B H 0.5982 0.8938 0.1494 0.025 Uiso 1 1 calc R . .
C14 C 0.71998(18) 0.83639(16) 0.09516(11) 0.0194(5) Uani 1 1 d . . .
C15 C 0.7512(2) 0.81558(17) 0.04066(11) 0.0228(6) Uani 1 1 d . . .
H15 H 0.7067 0.8146 0.0222 0.027 Uiso 1 1 calc R . .
C16 C 0.8452(2) 0.79607(18) 0.01197(12) 0.0243(6) Uani 1 1 d . . .
C17 C 0.9086(2) 0.79895(18) 0.03992(12) 0.0234(6) Uani 1 1 d . . .
H17 H 0.9733 0.7850 0.0214 0.028 Uiso 1 1 calc R . .
C18 C 0.88060(19) 0.82160(16) 0.09421(11) 0.0200(5) Uani 1 1 d . . .
C19 C 0.95278(19) 0.82688(17) 0.12246(12) 0.0220(5) Uani 1 1 d . . .
H19A H 0.9884 0.8664 0.0950 0.026 Uiso 1 1 calc R . .
H19B H 0.9189 0.8534 0.1569 0.026 Uiso 1 1 calc R . .
C20 C 1.02205(18) 0.73912(17) 0.14071(11) 0.0191(5) Uani 1 1 d . . .
C21 C 1.09553(18) 0.69958(17) 0.09916(12) 0.0213(5) Uani 1 1 d . . .
H21 H 1.1025 0.7294 0.0600 0.026 Uiso 1 1 calc R . .
C22 C 1.15880(18) 0.61855(18) 0.11273(12) 0.0219(5) Uani 1 1 d . . .
C23 C 1.14593(18) 0.57636(18) 0.17048(12) 0.0218(5) Uani 1 1 d . . .
H23 H 1.1872 0.5200 0.1805 0.026 Uiso 1 1 calc R . .
C24 C 1.07564(18) 0.61295(17) 0.21398(12) 0.0202(5) Uani 1 1 d . . .
C25 C 1.06646(18) 0.56330(18) 0.27607(12) 0.0223(6) Uani 1 1 d . . .
H25A H 1.0531 0.6050 0.3013 0.027 Uiso 1 1 calc R . .
H25B H 1.1274 0.5195 0.2799 0.027 Uiso 1 1 calc R . .
C26 C 0.99109(18) 0.51654(17) 0.29773(11) 0.0191(5) Uani 1 1 d . . .
C27 C 1.00348(18) 0.44301(17) 0.27670(11) 0.0203(5) Uani 1 1 d . . .
H27 H 1.0567 0.4263 0.2467 0.024 Uiso 1 1 calc R . .
C28 C 0.94116(19) 0.39305(17) 0.29779(11) 0.0204(5) Uani 1 1 d . . .
C29 C 0.86255(19) 0.42061(17) 0.34094(11) 0.0209(5) Uani 1 1 d . . .
H29 H 0.8183 0.3881 0.3556 0.025 Uiso 1 1 calc R . .
C30 C 0.84651(17) 0.49383(17) 0.36337(11) 0.0187(5) Uani 1 1 d . . .
C31 C 0.5185(2) 0.36944(19) 0.43000(12) 0.0266(6) Uani 1 1 d . . .
C32 C 0.4134(2) 0.3950(2) 0.45812(13) 0.0321(7) Uani 1 1 d . . .
H32A H 0.3789 0.4352 0.4294 0.048 Uiso 1 1 calc R . .
H32B H 0.4020 0.4238 0.4901 0.048 Uiso 1 1 calc R . .
H32C H 0.3921 0.3423 0.4728 0.048 Uiso 1 1 calc R . .
C33 C 0.5344(3) 0.3314(2) 0.37703(15) 0.0449(9) Uani 1 1 d . . .
H33A H 0.5111 0.2800 0.3889 0.067 Uiso 1 1 calc R . .
H33B H 0.6015 0.3143 0.3591 0.067 Uiso 1 1 calc R . .
H33C H 0.5008 0.3757 0.3492 0.067 Uiso 1 1 calc R . .
C34 C 0.5684(2) 0.2993(2) 0.47437(16) 0.0428(8) Uani 1 1 d . . .
H34A H 0.5419 0.2499 0.4870 0.064 Uiso 1 1 calc R . .
H34B H 0.5599 0.3241 0.5077 0.064 Uiso 1 1 calc R . .
H34C H 0.6354 0.2790 0.4568 0.064 Uiso 1 1 calc R . .
C35 C 0.61876(18) 0.59756(17) 0.36969(11) 0.0205(5) Uani 1 1 d . . .
O1 O 0.65234(13) 0.67131(12) 0.34767(8) 0.0222(4) Uani 1 1 d . . .
C36 C 0.6180(2) 0.73242(18) 0.38635(12) 0.0247(6) Uani 1 1 d . . .
H36A H 0.6342 0.7021 0.4240 0.030 Uiso 1 1 calc R . .
H36B H 0.5490 0.7556 0.3930 0.030 Uiso 1 1 calc R . .
C37 C 0.6615(2) 0.80687(19) 0.36015(13) 0.0302(6) Uani 1 1 d . . .
H37A H 0.6464 0.8363 0.3221 0.036 Uiso 1 1 calc R . .
H37B H 0.7304 0.7837 0.3542 0.036 Uiso 1 1 calc R . .
C38 C 0.6240(2) 0.8725(2) 0.40012(14) 0.0359(7) Uani 1 1 d . . .
H38A H 0.6401 0.8419 0.4378 0.043 Uiso 1 1 calc R . .
H38B H 0.5549 0.8927 0.4069 0.043 Uiso 1 1 calc R . .
C39 C 0.6605(3) 0.9531(2) 0.37827(17) 0.0485(9) Uani 1 1 d . . .
H39 H 0.6525 0.9791 0.3379 0.058 Uiso 1 1 calc R . .
C40 C 0.6032(3) 1.0214(3) 0.4156(2) 0.0690(13) Uani 1 1 d . . .
H40A H 0.5372 1.0378 0.4145 0.104 Uiso 1 1 calc R . .
H40B H 0.6258 1.0732 0.4007 0.104 Uiso 1 1 calc R . .
H40C H 0.6097 0.9969 0.4555 0.104 Uiso 1 1 calc R . .
C41 C 0.7630(3) 0.9292(3) 0.3775(3) 0.096(2) Uani 1 1 d . . .
H41A H 0.7826 0.9826 0.3666 0.144 Uiso 1 1 calc R . .
H41B H 0.7998 0.8915 0.3493 0.144 Uiso 1 1 calc R . .
H41C H 0.7732 0.8980 0.4159 0.144 Uiso 1 1 calc R . .
C42 C 0.6146(2) 0.53654(18) 0.14696(13) 0.0268(6) Uani 1 1 d . . .
C43 C 0.6536(4) 0.4518(2) 0.18764(19) 0.0663(13) Uani 1 1 d . . .
H43A H 0.6053 0.4437 0.2230 0.099 Uiso 1 1 calc R . .
H43B H 0.7081 0.4555 0.1974 0.099 Uiso 1 1 calc R . .
H43C H 0.6724 0.4021 0.1685 0.099 Uiso 1 1 calc R . .
C44 C 0.5241(3) 0.5352(3) 0.1399(3) 0.0803(17) Uani 1 1 d . . .
H44A H 0.4760 0.5443 0.1755 0.120 Uiso 1 1 calc R . .
H44B H 0.5315 0.4785 0.1317 0.120 Uiso 1 1 calc R . .
H44C H 0.5051 0.5820 0.1078 0.120 Uiso 1 1 calc R . .
C45 C 0.6862(4) 0.5394(3) 0.0908(2) 0.0794(17) Uani 1 1 d . . .
H45A H 0.7047 0.4837 0.0781 0.119 Uiso 1 1 calc R . .
H45B H 0.7412 0.5491 0.0960 0.119 Uiso 1 1 calc R . .
H45C H 0.6595 0.5873 0.0616 0.119 Uiso 1 1 calc R . .
C46 C 0.55286(18) 0.76149(17) 0.22296(12) 0.0203(5) Uani 1 1 d . . .
O2 O 0.52759(13) 0.83504(12) 0.24730(8) 0.0231(4) Uani 1 1 d . . .
C47 C 0.4355(2) 0.89116(19) 0.24102(14) 0.0318(7) Uani 1 1 d . . .
H47A H 0.3902 0.8564 0.2562 0.038 Uiso 1 1 calc R . .
H47B H 0.4367 0.9156 0.1996 0.038 Uiso 1 1 calc R . .
C48 C 0.4048(2) 0.9647(2) 0.27316(14) 0.0356(7) Uani 1 1 d . . .
H48A H 0.3493 1.0092 0.2610 0.043 Uiso 1 1 calc R . .
H48B H 0.4555 0.9929 0.2624 0.043 Uiso 1 1 calc R . .
C49 C 0.3808(2) 0.9355(2) 0.33809(14) 0.0388(8) Uani 1 1 d . . .
H49A H 0.4374 0.8934 0.3504 0.047 Uiso 1 1 calc R . .
H49B H 0.3327 0.9044 0.3486 0.047 Uiso 1 1 calc R . .
C50 C 0.3442(3) 1.0106(3) 0.37160(16) 0.0475(9) Uani 1 1 d . . .
H50 H 0.3930 1.0419 0.3607 0.057 Uiso 1 1 calc R . .
C51 C 0.3301(3) 0.9722(3) 0.43568(18) 0.0663(13) Uani 1 1 d . . .
H51A H 0.2807 0.9431 0.4476 0.099 Uiso 1 1 calc R . .
H51B H 0.3119 1.0191 0.4572 0.099 Uiso 1 1 calc R . .
H51C H 0.3886 0.9294 0.4437 0.099 Uiso 1 1 calc R . .
C52 C 0.2544(3) 1.0765(3) 0.35818(17) 0.0565(11) Uani 1 1 d . . .
H52A H 0.2072 1.0462 0.3653 0.085 Uiso 1 1 calc R . .
H52B H 0.2664 1.1061 0.3176 0.085 Uiso 1 1 calc R . .
H52C H 0.2314 1.1198 0.3830 0.085 Uiso 1 1 calc R . .
C53 C 0.8740(2) 0.7761(2) -0.04922(12) 0.0313(7) Uani 1 1 d . . .
C54 C 0.8288(2) 0.7080(2) -0.05036(14) 0.0398(8) Uani 1 1 d . . .
H54A H 0.7605 0.7313 -0.0396 0.060 Uiso 1 1 calc R . .
H54B H 0.8493 0.6541 -0.0229 0.060 Uiso 1 1 calc R . .
H54C H 0.8478 0.6954 -0.0893 0.060 Uiso 1 1 calc R . .
C55 C 0.9801(2) 0.7397(3) -0.06917(14) 0.0429(8) Uani 1 1 d . . .
H55A H 1.0028 0.6864 -0.0418 0.064 Uiso 1 1 calc R . .
H55B H 1.0102 0.7834 -0.0710 0.064 Uiso 1 1 calc R . .
H55C H 0.9954 0.7259 -0.1075 0.064 Uiso 1 1 calc R . .
C56 C 0.8379(3) 0.8607(2) -0.09084(13) 0.0419(8) Uani 1 1 d . . .
H56A H 0.8546 0.8490 -0.1299 0.063 Uiso 1 1 calc R . .
H56B H 0.8663 0.9048 -0.0909 0.063 Uiso 1 1 calc R . .
H56C H 0.7697 0.8826 -0.0784 0.063 Uiso 1 1 calc R . .
C57 C 0.78620(19) 0.84068(16) 0.12084(11) 0.0199(5) Uani 1 1 d . . .
O3 O 0.75676(13) 0.85930(11) 0.17628(8) 0.0212(4) Uani 1 1 d . . .
C58 C 0.6995(2) 0.94771(18) 0.18153(13) 0.0269(6) Uani 1 1 d . . .
H58A H 0.6404 0.9456 0.2105 0.032 Uiso 1 1 calc R . .
H58B H 0.6836 0.9799 0.1440 0.032 Uiso 1 1 calc R . .
C59 C 0.7485(2) 0.99618(19) 0.19922(14) 0.0300(7) Uani 1 1 d . . .
H59A H 0.8034 1.0052 0.1680 0.036 Uiso 1 1 calc R . .
H59B H 0.7711 0.9610 0.2343 0.036 Uiso 1 1 calc R . .
C60 C 0.6821(2) 1.08433(19) 0.21138(14) 0.0313(7) Uani 1 1 d . . .
H60A H 0.6297 1.0737 0.2441 0.038 Uiso 1 1 calc R . .
H60B H 0.6555 1.1160 0.1772 0.038 Uiso 1 1 calc R . .
C61 C 0.72423(19) 1.14367(17) 0.22547(13) 0.0392(8) Uani 1 1 d . . .
H61 H 0.7663 1.1073 0.2522 0.047 Uiso 1 1 calc R . .
C62 C 0.78159(19) 1.18643(17) 0.17133(13) 0.0611(11) Uani 1 1 d R . .
H62A H 0.8304 1.1411 0.1519 0.092 Uiso 1 1 calc R . .
H62B H 0.8108 1.2217 0.1816 0.092 Uiso 1 1 calc R . .
H62C H 0.7408 1.2242 0.1454 0.092 Uiso 1 1 calc R . .
C63 C 0.6490(3) 1.2143(3) 0.2549(2) 0.0599(11) Uani 1 1 d . . .
H63A H 0.6075 1.2509 0.2291 0.090 Uiso 1 1 calc R . .
H63B H 0.6783 1.2506 0.2641 0.090 Uiso 1 1 calc R . .
H63C H 0.6126 1.1870 0.2906 0.090 Uiso 1 1 calc R . .
C64 C 1.2405(2) 0.57558(18) 0.06738(12) 0.0256(6) Uani 1 1 d . . .
C65 C 1.2264(2) 0.4907(2) 0.06337(15) 0.0350(7) Uani 1 1 d . . .
H65A H 1.2193 0.4528 0.1017 0.053 Uiso 1 1 calc R . .
H65B H 1.2809 0.4604 0.0368 0.053 Uiso 1 1 calc R . .
H65C H 1.1700 0.5048 0.0491 0.053 Uiso 1 1 calc R . .
C66 C 1.3331(2) 0.5535(2) 0.08566(14) 0.0328(7) Uani 1 1 d . . .
H66A H 1.3425 0.6074 0.0883 0.049 Uiso 1 1 calc R . .
H66B H 1.3852 0.5252 0.0570 0.049 Uiso 1 1 calc R . .
H66C H 1.3305 0.5137 0.1234 0.049 Uiso 1 1 calc R . .
C67 C 1.2483(2) 0.6356(2) 0.00771(13) 0.0343(7) Uani 1 1 d . . .
H67A H 1.1919 0.6473 -0.0060 0.051 Uiso 1 1 calc R . .
H67B H 1.3033 0.6071 -0.0194 0.051 Uiso 1 1 calc R . .
H67C H 1.2547 0.6909 0.0103 0.051 Uiso 1 1 calc R . .
C68 C 1.01566(18) 0.69621(17) 0.19820(12) 0.0203(5) Uani 1 1 d . . .
O4 O 0.94449(13) 0.73481(12) 0.24112(8) 0.0230(4) Uani 1 1 d . . .
C69 C 0.9771(2) 0.77289(19) 0.27457(13) 0.0300(6) Uani 1 1 d . . .
H69A H 1.0349 0.7308 0.2853 0.036 Uiso 1 1 calc R . .
H69B H 0.9291 0.7824 0.3107 0.036 Uiso 1 1 calc R . .
C70 C 0.9969(2) 0.85870(18) 0.24261(12) 0.0253(6) Uani 1 1 d . . .
H70A H 0.9379 0.9030 0.2354 0.030 Uiso 1 1 calc R . .
H70B H 1.0405 0.8510 0.2048 0.030 Uiso 1 1 calc R . .
C71 C 1.0395(2) 0.89110(19) 0.27685(13) 0.0293(6) Uani 1 1 d . . .
H71A H 1.0952 0.8442 0.2869 0.035 Uiso 1 1 calc R . .
H71B H 0.9936 0.9028 0.3134 0.035 Uiso 1 1 calc R . .
C72 C 1.0685(2) 0.9739(2) 0.24483(14) 0.0310(7) Uani 1 1 d . . .
H72 H 1.1080 0.9637 0.2059 0.037 Uiso 1 1 calc R . .
C73 C 0.9849(3) 1.0519(2) 0.23598(18) 0.0473(9) Uani 1 1 d . . .
H73A H 0.9422 1.0605 0.2735 0.071 Uiso 1 1 calc R . .
H73B H 0.9522 1.0417 0.2117 0.071 Uiso 1 1 calc R . .
H73C H 1.0058 1.1042 0.2171 0.071 Uiso 1 1 calc R . .
C74 C 1.1278(3) 0.9926(2) 0.27609(17) 0.0471(9) Uani 1 1 d . . .
H74A H 1.1477 1.0445 0.2538 0.071 Uiso 1 1 calc R . .
H74B H 1.1831 0.9422 0.2801 0.071 Uiso 1 1 calc R . .
H74C H 1.0907 1.0032 0.3145 0.071 Uiso 1 1 calc R . .
C75 C 0.9581(2) 0.30766(18) 0.27855(12) 0.0251(6) Uani 1 1 d . . .
C76 C 0.8738(2) 0.3117(2) 0.25734(14) 0.0350(7) Uani 1 1 d . . .
H76A H 0.8171 0.3220 0.2883 0.052 Uiso 1 1 calc R . .
H76B H 0.8845 0.2562 0.2464 0.052 Uiso 1 1 calc R . .
H76C H 0.8660 0.3596 0.2238 0.052 Uiso 1 1 calc R . .
C77 C 1.0459(2) 0.2895(2) 0.23027(14) 0.0368(7) Uani 1 1 d . . .
H77A H 1.0404 0.3386 0.1973 0.055 Uiso 1 1 calc R . .
H77B H 1.0527 0.2358 0.2183 0.055 Uiso 1 1 calc R . .
H77C H 1.1008 0.2823 0.2442 0.055 Uiso 1 1 calc R . .
C78 C 0.9704(3) 0.2320(2) 0.33030(14) 0.0361(7) Uani 1 1 d . . .
H78A H 1.0240 0.2290 0.3441 0.054 Uiso 1 1 calc R . .
H78B H 0.9814 0.1769 0.3187 0.054 Uiso 1 1 calc R . .
H78C H 0.9137 0.2416 0.3613 0.054 Uiso 1 1 calc R . .
C79 C 0.91316(19) 0.54012(17) 0.34180(11) 0.0200(5) Uani 1 1 d . . .
O5 O 0.89973(13) 0.61227(12) 0.36486(8) 0.0222(4) Uani 1 1 d . . .
C80 C 0.9268(2) 0.58686(19) 0.41939(12) 0.0276(6) Uani 1 1 d . . .
H80A H 0.9953 0.5751 0.4125 0.033 Uiso 1 1 calc R . .
H80B H 0.9103 0.5327 0.4419 0.033 Uiso 1 1 calc R . .
C81 C 0.8762(2) 0.6602(2) 0.45284(13) 0.0317(7) Uani 1 1 d . . .
H81A H 0.8085 0.6785 0.4539 0.038 Uiso 1 1 calc R . .
H81B H 0.9003 0.7113 0.4332 0.038 Uiso 1 1 calc R . .
C82 C 0.8907(2) 0.6300(2) 0.51415(13) 0.0346(7) Uani 1 1 d . . .
H82A H 0.9589 0.6080 0.5121 0.042 Uiso 1 1 calc R . .
H82B H 0.8644 0.5802 0.5334 0.042 Uiso 1 1 calc R . .
C83 C 0.8473(2) 0.6994(2) 0.55190(13) 0.0325(7) Uani 1 1 d . . .
H83 H 0.8716 0.7509 0.5315 0.039 Uiso 1 1 calc R . .
C84 C 0.7401(2) 0.7308(3) 0.56247(16) 0.0448(9) Uani 1 1 d . . .
H84A H 0.7219 0.7566 0.5254 0.067 Uiso 1 1 calc R . .
H84B H 0.7150 0.7748 0.5869 0.067 Uiso 1 1 calc R . .
H84C H 0.7149 0.6809 0.5818 0.067 Uiso 1 1 calc R . .
C85 C 0.8773(3) 0.6630(2) 0.60899(14) 0.0425(8) Uani 1 1 d . . .
H85A H 0.8556 0.6113 0.6291 0.064 Uiso 1 1 calc R . .
H85B H 0.8498 0.7077 0.6330 0.064 Uiso 1 1 calc R . .
H85C H 0.9457 0.6466 0.6016 0.064 Uiso 1 1 calc R . .
I1 I 0.692153(14) 0.467926(14) 0.701389(9) 0.03314(5) Uani 1 1 d . . .
N1 N 0.78441(16) 0.68461(15) 0.24455(10) 0.0238(5) Uani 1 1 d . . .
H1C H 0.7490 0.6776 0.2813 0.036 Uiso 1 1 calc R . .
H1D H 0.7524 0.7321 0.2222 0.036 Uiso 1 1 calc R . .
H1E H 0.8389 0.6928 0.2447 0.036 Uiso 1 1 calc R . .
C86 C 0.8057(2) 0.60455(18) 0.22074(12) 0.0235(6) Uani 1 1 d . . .
H86A H 0.7463 0.5953 0.2215 0.028 Uiso 1 1 calc R . .
H86B H 0.8394 0.5530 0.2457 0.028 Uiso 1 1 calc R . .
C87 C 0.8645(2) 0.61175(18) 0.15966(12) 0.0253(6) Uani 1 1 d . . .
H87A H 0.8246 0.6519 0.1332 0.030 Uiso 1 1 calc R . .
H87B H 0.9143 0.6377 0.1567 0.030 Uiso 1 1 calc R . .
C88 C 0.9094(3) 0.5250(2) 0.14046(14) 0.0397(8) Uani 1 1 d . . .
H88A H 0.9552 0.4873 0.1639 0.048 Uiso 1 1 calc R . .
H88B H 0.8605 0.4957 0.1478 0.048 Uiso 1 1 calc R . .
C89 C 0.9585(2) 0.5334(2) 0.07760(15) 0.0428(8) Uani 1 1 d . . .
H89A H 0.9861 0.4752 0.0678 0.064 Uiso 1 1 calc R . .
H89B H 1.0080 0.5611 0.0701 0.064 Uiso 1 1 calc R . .
H89C H 0.9133 0.5695 0.0540 0.064 Uiso 1 1 calc R . .
I2 I 0.287835(14) 0.724088(13) 1.199100(9) 0.03181(5) Uani 1 1 d . . .
C90 C 0.6161(2) 0.7623(2) 0.78991(15) 0.0386(8) Uani 1 1 d . . .
F1 F 0.55922(15) 0.82956(12) 0.75992(8) 0.0495(5) Uani 1 1 d . . .
F2 F 0.69284(15) 0.78548(15) 0.78385(10) 0.0554(6) Uani 1 1 d . . .
C91 C 0.5654(2) 0.75026(19) 0.85464(13) 0.0297(6) Uani 1 1 d . . .
F3 F 0.62165(14) 0.68106(12) 0.88308(8) 0.0462(5) Uani 1 1 d . . .
F4 F 0.48636(12) 0.73150(12) 0.85980(8) 0.0361(4) Uani 1 1 d . . .
C92 C 0.5412(2) 0.8284(2) 0.88371(13) 0.0297(6) Uani 1 1 d . . .
F5 F 0.50142(13) 0.90229(11) 0.84934(8) 0.0363(4) Uani 1 1 d . . .
F6 F 0.62035(12) 0.83640(13) 0.88935(8) 0.0413(5) Uani 1 1 d . . .
C93 C 0.4728(2) 0.82148(19) 0.94399(13) 0.0278(6) Uani 1 1 d . . .
F7 F 0.49991(13) 0.74016(11) 0.97426(8) 0.0374(4) Uani 1 1 d . . .
F8 F 0.38674(12) 0.83555(12) 0.93612(8) 0.0348(4) Uani 1 1 d . . .
C94 C 0.4663(2) 0.8873(2) 0.97942(14) 0.0315(7) Uani 1 1 d . . .
F9 F 0.46169(15) 0.96537(12) 0.94353(8) 0.0426(5) Uani 1 1 d . . .
F10 F 0.54596(13) 0.86136(14) 0.99779(8) 0.0422(5) Uani 1 1 d . . .
C95 C 0.3818(2) 0.90437(19) 1.03228(14) 0.0314(7) Uani 1 1 d . . .
F11 F 0.30420(13) 0.94654(12) 1.01242(8) 0.0425(5) Uani 1 1 d . . .
F12 F 0.39904(16) 0.95984(13) 1.05561(9) 0.0478(5) Uani 1 1 d . . .
C96 C 0.3660(2) 0.82486(19) 1.07952(13) 0.0279(6) Uani 1 1 d . . .
F13 F 0.34369(13) 0.77320(11) 1.05607(8) 0.0353(4) Uani 1 1 d . . .
F14 F 0.44799(12) 0.78104(12) 1.09488(8) 0.0395(4) Uani 1 1 d . . .
C97 C 0.2887(2) 0.8426(2) 1.13459(14) 0.0328(7) Uani 1 1 d . . .
F15 F 0.30221(15) 0.90208(13) 1.15597(9) 0.0472(5) Uani 1 1 d . . .
F16 F 0.20591(13) 0.87932(13) 1.11894(9) 0.0462(5) Uani 1 1 d . . .
I3 I 0.650358(15) 0.646295(14) 0.755083(9) 0.03550(6) Uani 1 1 d . . .
I4 I 0.798663(15) 0.354612(14) 0.596202(10) 0.03662(6) Uani 1 1 d . . .
C98 C 0.8546(3) 0.2812(2) 0.52750(15) 0.0424(8) Uani 1 1 d . . .
F17 F 0.9177(2) 0.31493(15) 0.48556(10) 0.0749(8) Uani 1 1 d . . .
F18 F 0.78506(19) 0.28857(16) 0.50357(12) 0.0801(9) Uani 1 1 d . . .
C99 C 0.9000(2) 0.1840(2) 0.54799(13) 0.0326(7) Uani 1 1 d . . .
F19 F 0.97155(14) 0.17646(14) 0.56957(9) 0.0510(5) Uani 1 1 d . . .
F20 F 0.83669(16) 0.15177(14) 0.59051(9) 0.0590(6) Uani 1 1 d . . .
C100 C 0.9374(2) 0.1266(2) 0.50125(14) 0.0352(7) Uani 1 1 d . . .
F21 F 0.86737(17) 0.13226(15) 0.48008(12) 0.0700(7) Uani 1 1 d . . .
F22 F 0.99880(19) 0.16063(15) 0.45799(9) 0.0640(7) Uani 1 1 d . . .
C101 C 0.9885(2) 0.0303(2) 0.52083(14) 0.0393(8) Uani 1 1 d . . .
F23 F 0.9464(3) -0.00137(16) 0.57098(10) 0.1187(15) Uani 1 1 d . . .
F24 F 1.0728(2) 0.03016(19) 0.52615(17) 0.1081(13) Uani 1 1 d . . .
C1S C 0.0705(7) -0.0428(6) -0.0116(4) 0.077(4) Uani 0.50 1 d PDU A -1
C2S C 0.0571(7) -0.0010(6) 0.0337(4) 0.071(4) Uani 0.50 1 d PDU A -1
H2S H 0.1088 -0.0098 0.0494 0.085 Uiso 0.50 1 calc PR A -1
C3S C -0.0306(9) 0.0533(8) 0.0562(6) 0.118(6) Uani 0.50 1 d PDU A -1
H3S H -0.0388 0.0811 0.0868 0.142 Uiso 0.50 1 calc PR A -1
C4S C -0.1057(9) 0.0655(9) 0.0328(7) 0.107(6) Uani 0.50 1 d PDU A -1
H4S H -0.1658 0.1020 0.0473 0.129 Uiso 0.50 1 calc PR A -1
C5S C -0.0921(9) 0.0238(9) -0.0123(7) 0.129(7) Uani 0.50 1 d PDU A -1
H5S H -0.1438 0.0327 -0.0279 0.155 Uiso 0.50 1 calc PR A -1
C6S C -0.0048(7) -0.0305(8) -0.0350(6) 0.090(5) Uani 0.50 1 d PDU A -1
H6S H 0.0031 -0.0582 -0.0656 0.108 Uiso 0.50 1 calc PR A -1
C7S C 0.1631(7) -0.0979(6) -0.0326(4) 0.064(2) Uani 0.50 1 d PDU A -1
H7S1 H 0.2060 -0.0980 -0.0109 0.096 Uiso 0.25 1 calc PR A -1
H7S2 H 0.1853 -0.0752 -0.0737 0.096 Uiso 0.25 1 calc PR A -1
H7S3 H 0.1606 -0.1577 -0.0275 0.096 Uiso 0.25 1 calc PR A -1
H7S4 H 0.1619 -0.1226 -0.0638 0.096 Uiso 0.25 1 calc PR A -1
H7S5 H 0.1826 -0.1454 -0.0010 0.096 Uiso 0.25 1 calc PR A -1
H7S6 H 0.2074 -0.0629 -0.0473 0.096 Uiso 0.25 1 calc PR A -1


_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 C2 1.518(4) . ?
C1 C30 1.521(4) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C35 1.385(4) . ?
C2 C3 1.399(4) . ?
C3 C4 1.388(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.398(4) . ?
C4 C31 1.526(4) . ?
C5 C6 1.385(4) . ?
C5 H5 0.9500 . ?
C6 C35 1.401(4) . ?
C6 C7 1.511(4) . ?
C7 C8 1.522(4) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.389(4) . ?
C8 C46 1.393(4) . ?
C9 C10 1.389(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.392(4) . ?
C10 C42 1.536(4) . ?
C11 C12 1.396(4) . ?
C11 H11 0.9500 . ?
C12 C46 1.391(4) . ?
C12 C13 1.523(4) . ?
C13 C14 1.516(4) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.388(4) . ?
C14 C57 1.402(4) . ?
C15 C16 1.391(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.392(4) . ?
C16 C53 1.543(4) . ?
C17 C18 1.399(4) . ?
C17 H17 0.9500 . ?
C18 C57 1.385(4) . ?
C18 C19 1.537(4) . ?
C19 C20 1.527(4) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C68 1.394(4) . ?
C20 C21 1.396(4) . ?
C21 C22 1.388(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.393(4) . ?
C22 C64 1.533(4) . ?
C23 C24 1.387(4) . ?
C23 H23 0.9500 . ?
C24 C68 1.401(4) . ?
C24 C25 1.518(4) . ?
C25 C26 1.518(4) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C79 1.390(4) . ?
C26 C27 1.391(4) . ?
C27 C28 1.388(4) . ?
C27 H27 0.9500 . ?
C28 C29 1.397(4) . ?
C28 C75 1.534(4) . ?
C29 C30 1.392(4) . ?
C29 H29 0.9500 . ?
C30 C79 1.399(4) . ?
C31 C33 1.532(4) . ?
C31 C34 1.532(4) . ?
C31 C32 1.535(4) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 O1 1.406(3) . ?
O1 C36 1.447(3) . ?
C36 C37 1.511(4) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.525(4) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C39 1.533(5) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C41 1.508(6) . ?
C39 C40 1.525(5) . ?
C39 H39 1.0000 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 C44 1.489(5) . ?
C42 C45 1.499(5) . ?
C42 C43 1.533(5) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 O2 1.396(3) . ?
O2 C47 1.446(3) . ?
C47 C48 1.506(4) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 C49 1.513(5) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 C50 1.541(5) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 C52 1.514(5) . ?
C50 C51 1.515(6) . ?
C50 H50 1.0000 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 C55 1.529(4) . ?
C53 C56 1.532(4) . ?
C53 C54 1.540(4) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 O3 1.397(3) . ?
O3 C58 1.448(3) . ?
C58 C59 1.505(4) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59 C60 1.521(4) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 C61 1.523(4) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C61 C62 1.5127 . ?
C61 C63 1.514(4) . ?
C61 H61 1.0000 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 C67 1.531(4) . ?
C64 C65 1.537(4) . ?
C64 C66 1.542(4) . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 O4 1.396(3) . ?
O4 C69 1.459(3) . ?
C69 C70 1.511(4) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C70 C71 1.520(4) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C71 C72 1.527(4) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C72 C73 1.508(5) . ?
C72 C74 1.529(4) . ?
C72 H72 1.0000 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 C77 1.524(4) . ?
C75 C78 1.529(4) . ?
C75 C76 1.539(4) . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C79 O5 1.395(3) . ?
O5 C80 1.445(3) . ?
C80 C81 1.516(4) . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C81 C82 1.522(4) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C82 C83 1.530(4) . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C83 C85 1.521(4) . ?
C83 C84 1.535(5) . ?
C83 H83 1.0000 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
N1 C86 1.498(4) . ?
N1 H1C 0.9100 . ?
N1 H1D 0.9100 . ?
N1 H1E 0.9100 . ?
C86 C87 1.511(4) . ?
C86 H86A 0.9900 . ?
C86 H86B 0.9900 . ?
C87 C88 1.509(4) . ?
C87 H87A 0.9900 . ?
C87 H87B 0.9900 . ?
C88 C89 1.504(5) . ?
C88 H88A 0.9900 . ?
C88 H88B 0.9900 . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
I2 C97 2.162(3) . ?
C90 F2 1.341(4) . ?
C90 F1 1.356(4) . ?
C90 C91 1.549(4) . ?
C90 I3 2.164(3) . ?
C91 F4 1.341(3) . ?
C91 F3 1.345(3) . ?
C91 C92 1.539(4) . ?
C92 F6 1.343(3) . ?
C92 F5 1.350(3) . ?
C92 C93 1.552(4) . ?
C93 F7 1.339(3) . ?
C93 F8 1.350(3) . ?
C93 C94 1.546(4) . ?
C94 F9 1.344(3) . ?
C94 F10 1.345(3) . ?
C94 C95 1.563(5) . ?
C95 F11 1.336(3) . ?
C95 F12 1.352(3) . ?
C95 C96 1.536(4) . ?
C96 F13 1.346(3) . ?
C96 F14 1.347(3) . ?
C96 C97 1.545(4) . ?
C97 F15 1.347(3) . ?
C97 F16 1.351(3) . ?
I4 C98 2.163(4) . ?
C98 F17 1.344(4) . ?
C98 F18 1.347(4) . ?
C98 C99 1.526(5) . ?
C99 F19 1.337(4) . ?
C99 F20 1.341(4) . ?
C99 C100 1.554(5) . ?
C100 F21 1.319(4) . ?
C100 F22 1.343(4) . ?
C100 C101 1.531(5) . ?
C101 F23 1.278(4) . ?
C101 F24 1.365(4) . ?
C101 C101 1.523(7) 2_756 ?
C1S C6S 1.397(7) . ?
C1S C2S 1.409(7) . ?
C1S C7S 1.447(14) . ?
C2S C3S 1.402(8) . ?
C2S H2S 0.9500 . ?
C3S C4S 1.395(8) . ?
C3S H3S 0.9500 . ?
C4S C5S 1.401(8) . ?
C4S H4S 0.9500 . ?
C5S C6S 1.400(8) . ?
C5S H5S 0.9500 . ?
C6S H6S 0.9500 . ?
C7S H7S1 0.9800 . ?
C7S H7S2 0.9800 . ?
C7S H7S3 0.9800 . ?
C7S H7S4 0.9800 . ?
C7S H7S5 0.9800 . ?
C7S H7S6 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C30 113.7(2) . . ?
C2 C1 H1A 108.8 . . ?
C30 C1 H1A 108.8 . . ?
C2 C1 H1B 108.8 . . ?
C30 C1 H1B 108.8 . . ?
H1A C1 H1B 107.7 . . ?
C35 C2 C3 118.1(2) . . ?
C35 C2 C1 121.4(2) . . ?
C3 C2 C1 120.5(2) . . ?
C4 C3 C2 122.1(3) . . ?
C4 C3 H3 119.0 . . ?
C2 C3 H3 119.0 . . ?
C3 C4 C5 117.6(2) . . ?
C3 C4 C31 122.9(3) . . ?
C5 C4 C31 119.5(2) . . ?
C6 C5 C4 122.4(3) . . ?
C6 C5 H5 118.8 . . ?
C4 C5 H5 118.8 . . ?
C5 C6 C35 117.8(2) . . ?
C5 C6 C7 120.5(2) . . ?
C35 C6 C7 121.5(2) . . ?
C6 C7 C8 111.6(2) . . ?
C6 C7 H7A 109.3 . . ?
C8 C7 H7A 109.3 . . ?
C6 C7 H7B 109.3 . . ?
C8 C7 H7B 109.3 . . ?
H7A C7 H7B 108.0 . . ?
C9 C8 C46 118.6(2) . . ?
C9 C8 C7 119.5(2) . . ?
C46 C8 C7 121.9(2) . . ?
C10 C9 C8 122.5(2) . . ?
C10 C9 H9 118.8 . . ?
C8 C9 H9 118.8 . . ?
C9 C10 C11 117.1(2) . . ?
C9 C10 C42 120.8(2) . . ?
C11 C10 C42 122.1(2) . . ?
C10 C11 C12 122.5(3) . . ?
C10 C11 H11 118.8 . . ?
C12 C11 H11 118.8 . . ?
C46 C12 C11 118.3(2) . . ?
C46 C12 C13 121.9(2) . . ?
C11 C12 C13 119.7(2) . . ?
C14 C13 C12 113.6(2) . . ?
C14 C13 H13A 108.9 . . ?
C12 C13 H13A 108.9 . . ?
C14 C13 H13B 108.9 . . ?
C12 C13 H13B 108.9 . . ?
H13A C13 H13B 107.7 . . ?
C15 C14 C57 117.9(2) . . ?
C15 C14 C13 119.4(2) . . ?
C57 C14 C13 122.5(2) . . ?
C14 C15 C16 122.6(3) . . ?
C14 C15 H15 118.7 . . ?
C16 C15 H15 118.7 . . ?
C15 C16 C17 117.2(2) . . ?
C15 C16 C53 119.5(3) . . ?
C17 C16 C53 123.2(3) . . ?
C16 C17 C18 122.4(3) . . ?
C16 C17 H17 118.8 . . ?
C18 C17 H17 118.8 . . ?
C57 C18 C17 118.0(2) . . ?
C57 C18 C19 121.4(2) . . ?
C17 C18 C19 120.6(2) . . ?
C20 C19 C18 114.8(2) . . ?
C20 C19 H19A 108.6 . . ?
C18 C19 H19A 108.6 . . ?
C20 C19 H19B 108.6 . . ?
C18 C19 H19B 108.6 . . ?
H19A C19 H19B 107.6 . . ?
C68 C20 C21 117.7(2) . . ?
C68 C20 C19 122.4(2) . . ?
C21 C20 C19 119.9(2) . . ?
C22 C21 C20 122.7(3) . . ?
C22 C21 H21 118.7 . . ?
C20 C21 H21 118.7 . . ?
C21 C22 C23 117.1(2) . . ?
C21 C22 C64 122.8(2) . . ?
C23 C22 C64 120.0(2) . . ?
C24 C23 C22 123.0(3) . . ?
C24 C23 H23 118.5 . . ?
C22 C23 H23 118.5 . . ?
C23 C24 C68 117.5(2) . . ?
C23 C24 C25 120.0(2) . . ?
C68 C24 C25 122.4(2) . . ?
C24 C25 C26 115.1(2) . . ?
C24 C25 H25A 108.5 . . ?
C26 C25 H25A 108.5 . . ?
C24 C25 H25B 108.5 . . ?
C26 C25 H25B 108.5 . . ?
H25A C25 H25B 107.5 . . ?
C79 C26 C27 118.2(2) . . ?
C79 C26 C25 122.0(2) . . ?
C27 C26 C25 119.5(2) . . ?
C28 C27 C26 122.6(2) . . ?
C28 C27 H27 118.7 . . ?
C26 C27 H27 118.7 . . ?
C27 C28 C29 117.1(2) . . ?
C27 C28 C75 123.1(2) . . ?
C29 C28 C75 119.6(2) . . ?
C30 C29 C28 122.6(2) . . ?
C30 C29 H29 118.7 . . ?
C28 C29 H29 118.7 . . ?
C29 C30 C79 117.8(2) . . ?
C29 C30 C1 120.9(2) . . ?
C79 C30 C1 121.3(2) . . ?
C4 C31 C33 108.7(2) . . ?
C4 C31 C34 111.9(2) . . ?
C33 C31 C34 109.4(3) . . ?
C4 C31 C32 110.2(2) . . ?
C33 C31 C32 109.0(3) . . ?
C34 C31 C32 107.6(2) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C2 C35 C6 121.9(2) . . ?
C2 C35 O1 119.2(2) . . ?
C6 C35 O1 118.8(2) . . ?
C35 O1 C36 113.6(2) . . ?
O1 C36 C37 109.5(2) . . ?
O1 C36 H36A 109.8 . . ?
C37 C36 H36A 109.8 . . ?
O1 C36 H36B 109.8 . . ?
C37 C36 H36B 109.8 . . ?
H36A C36 H36B 108.2 . . ?
C36 C37 C38 109.8(2) . . ?
C36 C37 H37A 109.7 . . ?
C38 C37 H37A 109.7 . . ?
C36 C37 H37B 109.7 . . ?
C38 C37 H37B 109.7 . . ?
H37A C37 H37B 108.2 . . ?
C37 C38 C39 115.6(3) . . ?
C37 C38 H38A 108.4 . . ?
C39 C38 H38A 108.4 . . ?
C37 C38 H38B 108.4 . . ?
C39 C38 H38B 108.4 . . ?
H38A C38 H38B 107.4 . . ?
C41 C39 C40 110.4(3) . . ?
C41 C39 C38 111.6(3) . . ?
C40 C39 C38 110.0(3) . . ?
C41 C39 H39 108.3 . . ?
C40 C39 H39 108.3 . . ?
C38 C39 H39 108.3 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C44 C42 C45 111.9(4) . . ?
C44 C42 C43 108.5(3) . . ?
C45 C42 C43 107.1(3) . . ?
C44 C42 C10 108.8(3) . . ?
C45 C42 C10 111.3(3) . . ?
C43 C42 C10 109.2(3) . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C42 C45 H45A 109.5 . . ?
C42 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C42 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C12 C46 C8 121.0(2) . . ?
C12 C46 O2 119.8(2) . . ?
C8 C46 O2 119.1(2) . . ?
C46 O2 C47 111.3(2) . . ?
O2 C47 C48 110.6(3) . . ?
O2 C47 H47A 109.5 . . ?
C48 C47 H47A 109.5 . . ?
O2 C47 H47B 109.5 . . ?
C48 C47 H47B 109.5 . . ?
H47A C47 H47B 108.1 . . ?
C47 C48 C49 113.5(3) . . ?
C47 C48 H48A 108.9 . . ?
C49 C48 H48A 108.9 . . ?
C47 C48 H48B 108.9 . . ?
C49 C48 H48B 108.9 . . ?
H48A C48 H48B 107.7 . . ?
C48 C49 C50 114.2(3) . . ?
C48 C49 H49A 108.7 . . ?
C50 C49 H49A 108.7 . . ?
C48 C49 H49B 108.7 . . ?
C50 C49 H49B 108.7 . . ?
H49A C49 H49B 107.6 . . ?
C52 C50 C51 110.3(3) . . ?
C52 C50 C49 112.8(3) . . ?
C51 C50 C49 108.9(3) . . ?
C52 C50 H50 108.2 . . ?
C51 C50 H50 108.2 . . ?
C49 C50 H50 108.2 . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C50 C52 H52A 109.5 . . ?
C50 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C50 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C55 C53 C56 110.0(3) . . ?
C55 C53 C54 108.1(3) . . ?
C56 C53 C54 108.3(3) . . ?
C55 C53 C16 112.0(2) . . ?
C56 C53 C16 108.4(2) . . ?
C54 C53 C16 110.0(2) . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C53 C55 H55A 109.5 . . ?
C53 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C53 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C53 C56 H56A 109.5 . . ?
C53 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C53 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C18 C57 O3 119.2(2) . . ?
C18 C57 C14 121.7(2) . . ?
O3 C57 C14 118.9(2) . . ?
C57 O3 C58 116.4(2) . . ?
O3 C58 C59 112.0(2) . . ?
O3 C58 H58A 109.2 . . ?
C59 C58 H58A 109.2 . . ?
O3 C58 H58B 109.2 . . ?
C59 C58 H58B 109.2 . . ?
H58A C58 H58B 107.9 . . ?
C58 C59 C60 110.4(2) . . ?
C58 C59 H59A 109.6 . . ?
C60 C59 H59A 109.6 . . ?
C58 C59 H59B 109.6 . . ?
C60 C59 H59B 109.6 . . ?
H59A C59 H59B 108.1 . . ?
C59 C60 C61 116.2(2) . . ?
C59 C60 H60A 108.2 . . ?
C61 C60 H60A 108.2 . . ?
C59 C60 H60B 108.2 . . ?
C61 C60 H60B 108.2 . . ?
H60A C60 H60B 107.4 . . ?
C62 C61 C63 109.0(2) . . ?
C62 C61 C60 110.86(17) . . ?
C63 C61 C60 111.4(3) . . ?
C62 C61 H61 108.5 . . ?
C63 C61 H61 108.5 . . ?
C60 C61 H61 108.5 . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C61 C63 H63A 109.5 . . ?
C61 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C61 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C67 C64 C22 112.2(2) . . ?
C67 C64 C65 109.1(2) . . ?
C22 C64 C65 109.0(2) . . ?
C67 C64 C66 108.0(2) . . ?
C22 C64 C66 109.5(2) . . ?
C65 C64 C66 109.1(2) . . ?
C64 C65 H65A 109.5 . . ?
C64 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C64 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C64 C66 H66A 109.5 . . ?
C64 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C64 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C64 C67 H67A 109.5 . . ?
C64 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C64 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C20 C68 O4 119.4(2) . . ?
C20 C68 C24 121.8(2) . . ?
O4 C68 C24 118.8(2) . . ?
C68 O4 C69 113.5(2) . . ?
O4 C69 C70 113.4(2) . . ?
O4 C69 H69A 108.9 . . ?
C70 C69 H69A 108.9 . . ?
O4 C69 H69B 108.9 . . ?
C70 C69 H69B 108.9 . . ?
H69A C69 H69B 107.7 . . ?
C69 C70 C71 111.3(2) . . ?
C69 C70 H70A 109.4 . . ?
C71 C70 H70A 109.4 . . ?
C69 C70 H70B 109.4 . . ?
C71 C70 H70B 109.4 . . ?
H70A C70 H70B 108.0 . . ?
C70 C71 C72 113.9(2) . . ?
C70 C71 H71A 108.8 . . ?
C72 C71 H71A 108.8 . . ?
C70 C71 H71B 108.8 . . ?
C72 C71 H71B 108.8 . . ?
H71A C71 H71B 107.7 . . ?
C73 C72 C71 111.7(3) . . ?
C73 C72 C74 110.6(3) . . ?
C71 C72 C74 111.2(3) . . ?
C73 C72 H72 107.7 . . ?
C71 C72 H72 107.7 . . ?
C74 C72 H72 107.7 . . ?
C72 C73 H73A 109.5 . . ?
C72 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C72 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C72 C74 H74A 109.5 . . ?
C72 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C72 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C77 C75 C78 108.3(3) . . ?
C77 C75 C28 112.1(2) . . ?
C78 C75 C28 108.5(2) . . ?
C77 C75 C76 108.6(2) . . ?
C78 C75 C76 109.0(2) . . ?
C28 C75 C76 110.2(2) . . ?
C75 C76 H76A 109.5 . . ?
C75 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C75 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C75 C77 H77A 109.5 . . ?
C75 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
C75 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C75 C78 H78A 109.5 . . ?
C75 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
C75 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C26 C79 O5 119.7(2) . . ?
C26 C79 C30 121.6(2) . . ?
O5 C79 C30 118.7(2) . . ?
C79 O5 C80 112.2(2) . . ?
O5 C80 C81 109.0(2) . . ?
O5 C80 H80A 109.9 . . ?
C81 C80 H80A 109.9 . . ?
O5 C80 H80B 109.9 . . ?
C81 C80 H80B 109.9 . . ?
H80A C80 H80B 108.3 . . ?
C80 C81 C82 110.3(2) . . ?
C80 C81 H81A 109.6 . . ?
C82 C81 H81A 109.6 . . ?
C80 C81 H81B 109.6 . . ?
C82 C81 H81B 109.6 . . ?
H81A C81 H81B 108.1 . . ?
C81 C82 C83 115.8(3) . . ?
C81 C82 H82A 108.3 . . ?
C83 C82 H82A 108.3 . . ?
C81 C82 H82B 108.3 . . ?
C83 C82 H82B 108.3 . . ?
H82A C82 H82B 107.4 . . ?
C85 C83 C82 109.6(3) . . ?
C85 C83 C84 110.4(3) . . ?
C82 C83 C84 112.0(3) . . ?
C85 C83 H83 108.2 . . ?
C82 C83 H83 108.2 . . ?
C84 C83 H83 108.2 . . ?
C83 C84 H84A 109.5 . . ?
C83 C84 H84B 109.5 . . ?
H84A C84 H84B 109.5 . . ?
C83 C84 H84C 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C83 C85 H85A 109.5 . . ?
C83 C85 H85B 109.5 . . ?
H85A C85 H85B 109.5 . . ?
C83 C85 H85C 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
C86 N1 H1C 109.5 . . ?
C86 N1 H1D 109.5 . . ?
H1C N1 H1D 109.5 . . ?
C86 N1 H1E 109.5 . . ?
H1C N1 H1E 109.5 . . ?
H1D N1 H1E 109.5 . . ?
N1 C86 C87 112.3(2) . . ?
N1 C86 H86A 109.2 . . ?
C87 C86 H86A 109.2 . . ?
N1 C86 H86B 109.2 . . ?
C87 C86 H86B 109.2 . . ?
H86A C86 H86B 107.9 . . ?
C88 C87 C86 113.3(2) . . ?
C88 C87 H87A 108.9 . . ?
C86 C87 H87A 108.9 . . ?
C88 C87 H87B 108.9 . . ?
C86 C87 H87B 108.9 . . ?
H87A C87 H87B 107.7 . . ?
C89 C88 C87 113.3(3) . . ?
C89 C88 H88A 108.9 . . ?
C87 C88 H88A 108.9 . . ?
C89 C88 H88B 108.9 . . ?
C87 C88 H88B 108.9 . . ?
H88A C88 H88B 107.7 . . ?
C88 C89 H89A 109.5 . . ?
C88 C89 H89B 109.5 . . ?
H89A C89 H89B 109.5 . . ?
C88 C89 H89C 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
F2 C90 F1 107.2(3) . . ?
F2 C90 C91 108.4(3) . . ?
F1 C90 C91 108.5(3) . . ?
F2 C90 I3 111.4(2) . . ?
F1 C90 I3 108.7(2) . . ?
C91 C90 I3 112.5(2) . . ?
F4 C91 F3 108.6(2) . . ?
F4 C91 C92 108.8(2) . . ?
F3 C91 C92 107.8(2) . . ?
F4 C91 C90 107.9(3) . . ?
F3 C91 C90 107.3(2) . . ?
C92 C91 C90 116.2(3) . . ?
F6 C92 F5 107.9(2) . . ?
F6 C92 C91 109.2(2) . . ?
F5 C92 C91 108.9(2) . . ?
F6 C92 C93 108.6(2) . . ?
F5 C92 C93 107.9(2) . . ?
C91 C92 C93 114.2(2) . . ?
F7 C93 F8 108.5(2) . . ?
F7 C93 C94 108.7(2) . . ?
F8 C93 C94 108.4(2) . . ?
F7 C93 C92 108.7(2) . . ?
F8 C93 C92 108.0(2) . . ?
C94 C93 C92 114.3(2) . . ?
F9 C94 F10 107.8(2) . . ?
F9 C94 C93 107.6(2) . . ?
F10 C94 C93 108.2(2) . . ?
F9 C94 C95 105.8(2) . . ?
F10 C94 C95 108.4(2) . . ?
C93 C94 C95 118.7(2) . . ?
F11 C95 F12 108.1(2) . . ?
F11 C95 C96 109.5(3) . . ?
F12 C95 C96 108.8(2) . . ?
F11 C95 C94 108.1(2) . . ?
F12 C95 C94 104.4(2) . . ?
C96 C95 C94 117.5(2) . . ?
F13 C96 F14 108.7(2) . . ?
F13 C96 C95 107.7(2) . . ?
F14 C96 C95 107.1(2) . . ?
F13 C96 C97 107.0(2) . . ?
F14 C96 C97 108.6(2) . . ?
C95 C96 C97 117.5(2) . . ?
F15 C97 F16 107.0(2) . . ?
F15 C97 C96 109.1(3) . . ?
F16 C97 C96 107.7(2) . . ?
F15 C97 I2 110.1(2) . . ?
F16 C97 I2 111.2(2) . . ?
C96 C97 I2 111.61(19) . . ?
F17 C98 F18 106.9(3) . . ?
F17 C98 C99 109.1(3) . . ?
F18 C98 C99 108.1(3) . . ?
F17 C98 I4 110.1(2) . . ?
F18 C98 I4 109.2(2) . . ?
C99 C98 I4 113.2(2) . . ?
F19 C99 F20 108.4(3) . . ?
F19 C99 C98 108.1(3) . . ?
F20 C99 C98 108.3(3) . . ?
F19 C99 C100 108.1(3) . . ?
F20 C99 C100 108.0(3) . . ?
C98 C99 C100 115.8(3) . . ?
F21 C100 F22 107.4(3) . . ?
F21 C100 C101 109.8(3) . . ?
F22 C100 C101 106.8(3) . . ?
F21 C100 C99 108.9(3) . . ?
F22 C100 C99 107.7(3) . . ?
C101 C100 C99 115.8(3) . . ?
F23 C101 F24 106.4(4) . . ?
F23 C101 C101 110.5(4) . 2_756 ?
F24 C101 C101 105.6(4) . 2_756 ?
F23 C101 C100 111.4(3) . . ?
F24 C101 C100 105.4(3) . . ?
C101 C101 C100 116.7(3) 2_756 . ?
C6S C1S C2S 119.9(8) . . ?
C6S C1S C7S 121.7(8) . . ?
C2S C1S C7S 118.4(6) . . ?
C3S C2S C1S 121.5(7) . . ?
C3S C2S H2S 119.3 . . ?
C1S C2S H2S 119.3 . . ?
C4S C3S C2S 118.6(7) . . ?
C4S C3S H3S 120.7 . . ?
C2S C3S H3S 120.7 . . ?
C3S C4S C5S 119.8(8) . . ?
C3S C4S H4S 120.1 . . ?
C5S C4S H4S 120.1 . . ?
C6S C5S C4S 122.0(10) . . ?
C6S C5S H5S 119.0 . . ?
C4S C5S H5S 119.0 . . ?
C1S C6S C5S 118.3(10) . . ?
C1S C6S H6S 120.9 . . ?
C5S C6S H6S 120.9 . . ?
C1S C7S H7S1 109.5 . . ?
C1S C7S H7S2 109.5 . . ?
H7S1 C7S H7S2 109.5 . . ?
C1S C7S H7S3 109.5 . . ?
H7S1 C7S H7S3 109.5 . . ?
H7S2 C7S H7S3 109.5 . . ?
C1S C7S H7S4 109.5 . . ?
H7S1 C7S H7S4 141.1 . . ?
H7S2 C7S H7S4 56.3 . . ?
H7S3 C7S H7S4 56.3 . . ?
C1S C7S H7S5 109.5 . . ?
H7S1 C7S H7S5 56.3 . . ?
H7S2 C7S H7S5 141.1 . . ?
H7S3 C7S H7S5 56.3 . . ?
H7S4 C7S H7S5 109.5 . . ?
C1S C7S H7S6 109.5 . . ?
H7S1 C7S H7S6 56.3 . . ?
H7S2 C7S H7S6 56.3 . . ?
H7S3 C7S H7S6 141.1 . . ?
H7S4 C7S H7S6 109.5 . . ?
H7S5 C7S H7S6 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C30 C1 C2 C35 -85.9(3) . . . . ?
C30 C1 C2 C3 93.4(3) . . . . ?
C35 C2 C3 C4 1.5(4) . . . . ?
C1 C2 C3 C4 -178.0(2) . . . . ?
C2 C3 C4 C5 -0.8(4) . . . . ?
C2 C3 C4 C31 176.6(2) . . . . ?
C3 C4 C5 C6 -0.4(4) . . . . ?
C31 C4 C5 C6 -177.9(2) . . . . ?
C4 C5 C6 C35 0.9(4) . . . . ?
C4 C5 C6 C7 177.0(2) . . . . ?
C5 C6 C7 C8 -100.7(3) . . . . ?
C35 C6 C7 C8 75.3(3) . . . . ?
C6 C7 C8 C9 53.2(3) . . . . ?
C6 C7 C8 C46 -128.1(3) . . . . ?
C46 C8 C9 C10 1.5(4) . . . . ?
C7 C8 C9 C10 -179.7(2) . . . . ?
C8 C9 C10 C11 0.6(4) . . . . ?
C8 C9 C10 C42 -176.9(2) . . . . ?
C9 C10 C11 C12 -2.0(4) . . . . ?
C42 C10 C11 C12 175.4(2) . . . . ?
C10 C11 C12 C46 1.2(4) . . . . ?
C10 C11 C12 C13 -174.6(2) . . . . ?
C46 C12 C13 C14 125.9(3) . . . . ?
C11 C12 C13 C14 -58.5(3) . . . . ?
C12 C13 C14 C15 92.0(3) . . . . ?
C12 C13 C14 C57 -84.4(3) . . . . ?
C57 C14 C15 C16 2.3(4) . . . . ?
C13 C14 C15 C16 -174.2(2) . . . . ?
C14 C15 C16 C17 -0.7(4) . . . . ?
C14 C15 C16 C53 -178.3(3) . . . . ?
C15 C16 C17 C18 -0.9(4) . . . . ?
C53 C16 C17 C18 176.6(3) . . . . ?
C16 C17 C18 C57 0.8(4) . . . . ?
C16 C17 C18 C19 -177.9(2) . . . . ?
C57 C18 C19 C20 113.3(3) . . . . ?
C17 C18 C19 C20 -68.0(3) . . . . ?
C18 C19 C20 C68 -104.9(3) . . . . ?
C18 C19 C20 C21 75.8(3) . . . . ?
C68 C20 C21 C22 2.9(4) . . . . ?
C19 C20 C21 C22 -177.7(2) . . . . ?
C20 C21 C22 C23 0.6(4) . . . . ?
C20 C21 C22 C64 -179.0(2) . . . . ?
C21 C22 C23 C24 -2.1(4) . . . . ?
C64 C22 C23 C24 177.5(2) . . . . ?
C22 C23 C24 C68 -0.1(4) . . . . ?
C22 C23 C24 C25 -179.5(2) . . . . ?
C23 C24 C25 C26 -100.3(3) . . . . ?
C68 C24 C25 C26 80.3(3) . . . . ?
C24 C25 C26 C79 -115.1(3) . . . . ?
C24 C25 C26 C27 70.6(3) . . . . ?
C79 C26 C27 C28 0.3(4) . . . . ?
C25 C26 C27 C28 174.8(2) . . . . ?
C26 C27 C28 C29 1.4(4) . . . . ?
C26 C27 C28 C75 -174.8(2) . . . . ?
C27 C28 C29 C30 -1.1(4) . . . . ?
C75 C28 C29 C30 175.2(2) . . . . ?
C28 C29 C30 C79 -0.8(4) . . . . ?
C28 C29 C30 C1 -177.9(2) . . . . ?
C2 C1 C30 C29 -49.4(3) . . . . ?
C2 C1 C30 C79 133.7(3) . . . . ?
C3 C4 C31 C33 -106.8(3) . . . . ?
C5 C4 C31 C33 70.6(3) . . . . ?
C3 C4 C31 C34 14.2(4) . . . . ?
C5 C4 C31 C34 -168.5(3) . . . . ?
C3 C4 C31 C32 133.9(3) . . . . ?
C5 C4 C31 C32 -48.8(3) . . . . ?
C3 C2 C35 C6 -1.0(4) . . . . ?
C1 C2 C35 C6 178.4(2) . . . . ?
C3 C2 C35 O1 -179.0(2) . . . . ?
C1 C2 C35 O1 0.4(4) . . . . ?
C5 C6 C35 C2 -0.1(4) . . . . ?
C7 C6 C35 C2 -176.2(2) . . . . ?
C5 C6 C35 O1 177.9(2) . . . . ?
C7 C6 C35 O1 1.8(4) . . . . ?
C2 C35 O1 C36 -91.7(3) . . . . ?
C6 C35 O1 C36 90.2(3) . . . . ?
C35 O1 C36 C37 177.3(2) . . . . ?
O1 C36 C37 C38 178.8(2) . . . . ?
C36 C37 C38 C39 -178.6(3) . . . . ?
C37 C38 C39 C41 -68.9(5) . . . . ?
C37 C38 C39 C40 168.3(3) . . . . ?
C9 C10 C42 C44 73.1(4) . . . . ?
C11 C10 C42 C44 -104.2(4) . . . . ?
C9 C10 C42 C45 -163.2(3) . . . . ?
C11 C10 C42 C45 19.5(4) . . . . ?
C9 C10 C42 C43 -45.2(4) . . . . ?
C11 C10 C42 C43 137.5(3) . . . . ?
C11 C12 C46 C8 1.0(4) . . . . ?
C13 C12 C46 C8 176.7(2) . . . . ?
C11 C12 C46 O2 -178.2(2) . . . . ?
C13 C12 C46 O2 -2.6(4) . . . . ?
C9 C8 C46 C12 -2.3(4) . . . . ?
C7 C8 C46 C12 179.0(2) . . . . ?
C9 C8 C46 O2 176.9(2) . . . . ?
C7 C8 C46 O2 -1.8(4) . . . . ?
C12 C46 O2 C47 88.7(3) . . . . ?
C8 C46 O2 C47 -90.6(3) . . . . ?
C46 O2 C47 C48 173.7(2) . . . . ?
O2 C47 C48 C49 -71.6(3) . . . . ?
C47 C48 C49 C50 -176.9(3) . . . . ?
C48 C49 C50 C52 61.5(4) . . . . ?
C48 C49 C50 C51 -175.6(3) . . . . ?
C15 C16 C53 C55 -169.3(3) . . . . ?
C17 C16 C53 C55 13.2(4) . . . . ?
C15 C16 C53 C56 69.2(3) . . . . ?
C17 C16 C53 C56 -108.3(3) . . . . ?
C15 C16 C53 C54 -49.1(4) . . . . ?
C17 C16 C53 C54 133.4(3) . . . . ?
C17 C18 C57 O3 176.9(2) . . . . ?
C19 C18 C57 O3 -4.4(4) . . . . ?
C17 C18 C57 C14 1.0(4) . . . . ?
C19 C18 C57 C14 179.7(2) . . . . ?
C15 C14 C57 C18 -2.5(4) . . . . ?
C13 C14 C57 C18 173.9(2) . . . . ?
C15 C14 C57 O3 -178.4(2) . . . . ?
C13 C14 C57 O3 -2.0(4) . . . . ?
C18 C57 O3 C58 113.7(3) . . . . ?
C14 C57 O3 C58 -70.3(3) . . . . ?
C57 O3 C58 C59 -114.0(3) . . . . ?
O3 C58 C59 C60 -173.1(2) . . . . ?
C58 C59 C60 C61 -175.6(3) . . . . ?
C59 C60 C61 C62 76.7(3) . . . . ?
C59 C60 C61 C63 -161.7(3) . . . . ?
C21 C22 C64 C67 5.0(4) . . . . ?
C23 C22 C64 C67 -174.6(3) . . . . ?
C21 C22 C64 C65 -115.9(3) . . . . ?
C23 C22 C64 C65 64.5(3) . . . . ?
C21 C22 C64 C66 124.8(3) . . . . ?
C23 C22 C64 C66 -54.8(3) . . . . ?
C21 C20 C68 O4 178.4(2) . . . . ?
C19 C20 C68 O4 -1.0(4) . . . . ?
C21 C20 C68 C24 -5.2(4) . . . . ?
C19 C20 C68 C24 175.5(2) . . . . ?
C23 C24 C68 C20 3.8(4) . . . . ?
C25 C24 C68 C20 -176.8(2) . . . . ?
C23 C24 C68 O4 -179.7(2) . . . . ?
C25 C24 C68 O4 -0.3(4) . . . . ?
C20 C68 O4 C69 -104.9(3) . . . . ?
C24 C68 O4 C69 78.6(3) . . . . ?
C68 O4 C69 C70 75.7(3) . . . . ?
O4 C69 C70 C71 -174.4(2) . . . . ?
C69 C70 C71 C72 175.4(3) . . . . ?
C70 C71 C72 C73 67.1(3) . . . . ?
C70 C71 C72 C74 -168.8(3) . . . . ?
C27 C28 C75 C77 -5.2(4) . . . . ?
C29 C28 C75 C77 178.7(3) . . . . ?
C27 C28 C75 C78 114.4(3) . . . . ?
C29 C28 C75 C78 -61.7(3) . . . . ?
C27 C28 C75 C76 -126.3(3) . . . . ?
C29 C28 C75 C76 57.6(3) . . . . ?
C27 C26 C79 O5 178.5(2) . . . . ?
C25 C26 C79 O5 4.1(4) . . . . ?
C27 C26 C79 C30 -2.4(4) . . . . ?
C25 C26 C79 C30 -176.8(2) . . . . ?
C29 C30 C79 C26 2.6(4) . . . . ?
C1 C30 C79 C26 179.7(2) . . . . ?
C29 C30 C79 O5 -178.2(2) . . . . ?
C1 C30 C79 O5 -1.2(4) . . . . ?
C26 C79 O5 C80 -101.2(3) . . . . ?
C30 C79 O5 C80 79.6(3) . . . . ?
C79 O5 C80 C81 -157.3(2) . . . . ?
O5 C80 C81 C82 170.9(2) . . . . ?
C80 C81 C82 C83 177.1(3) . . . . ?
C81 C82 C83 C85 -173.3(3) . . . . ?
C81 C82 C83 C84 63.8(4) . . . . ?
N1 C86 C87 C88 163.9(2) . . . . ?
C86 C87 C88 C89 173.2(3) . . . . ?
F2 C90 C91 F4 176.9(2) . . . . ?
F1 C90 C91 F4 60.8(3) . . . . ?
I3 C90 C91 F4 -59.5(3) . . . . ?
F2 C90 C91 F3 -66.3(3) . . . . ?
F1 C90 C91 F3 177.6(3) . . . . ?
I3 C90 C91 F3 57.3(3) . . . . ?
F2 C90 C91 C92 54.4(3) . . . . ?
F1 C90 C91 C92 -61.7(4) . . . . ?
I3 C90 C91 C92 178.0(2) . . . . ?
F4 C91 C92 F6 167.5(2) . . . . ?
F3 C91 C92 F6 49.9(3) . . . . ?
C90 C91 C92 F6 -70.6(3) . . . . ?
F4 C91 C92 F5 -74.9(3) . . . . ?
F3 C91 C92 F5 167.5(2) . . . . ?
C90 C91 C92 F5 47.0(3) . . . . ?
F4 C91 C92 C93 45.7(3) . . . . ?
F3 C91 C92 C93 -71.9(3) . . . . ?
C90 C91 C92 C93 167.6(3) . . . . ?
F6 C92 C93 F7 -77.6(3) . . . . ?
F5 C92 C93 F7 165.7(2) . . . . ?
C91 C92 C93 F7 44.6(3) . . . . ?
F6 C92 C93 F8 164.9(2) . . . . ?
F5 C92 C93 F8 48.2(3) . . . . ?
C91 C92 C93 F8 -73.0(3) . . . . ?
F6 C92 C93 C94 44.1(3) . . . . ?
F5 C92 C93 C94 -72.6(3) . . . . ?
C91 C92 C93 C94 166.3(2) . . . . ?
F7 C93 C94 F9 165.3(2) . . . . ?
F8 C93 C94 F9 -76.9(3) . . . . ?
C92 C93 C94 F9 43.6(3) . . . . ?
F7 C93 C94 F10 49.0(3) . . . . ?
F8 C93 C94 F10 166.9(2) . . . . ?
C92 C93 C94 F10 -72.6(3) . . . . ?
F7 C93 C94 C95 -74.8(3) . . . . ?
F8 C93 C94 C95 43.0(3) . . . . ?
C92 C93 C94 C95 163.5(2) . . . . ?
F9 C94 C95 F11 52.3(3) . . . . ?
F10 C94 C95 F11 167.7(2) . . . . ?
C93 C94 C95 F11 -68.6(3) . . . . ?
F9 C94 C95 F12 -62.6(3) . . . . ?
F10 C94 C95 F12 52.8(3) . . . . ?
C93 C94 C95 F12 176.5(2) . . . . ?
F9 C94 C95 C96 176.8(2) . . . . ?
F10 C94 C95 C96 -67.8(3) . . . . ?
C93 C94 C95 C96 55.9(4) . . . . ?
F11 C95 C96 F13 58.6(3) . . . . ?
F12 C95 C96 F13 176.5(2) . . . . ?
C94 C95 C96 F13 -65.2(3) . . . . ?
F11 C95 C96 F14 175.4(2) . . . . ?
F12 C95 C96 F14 -66.7(3) . . . . ?
C94 C95 C96 F14 51.5(3) . . . . ?
F11 C95 C96 C97 -62.1(3) . . . . ?
F12 C95 C96 C97 55.8(3) . . . . ?
C94 C95 C96 C97 174.0(2) . . . . ?
F13 C96 C97 F15 -173.1(2) . . . . ?
F14 C96 C97 F15 69.8(3) . . . . ?
C95 C96 C97 F15 -51.9(3) . . . . ?
F13 C96 C97 F16 -57.3(3) . . . . ?
F14 C96 C97 F16 -174.5(2) . . . . ?
C95 C96 C97 F16 63.8(3) . . . . ?
F13 C96 C97 I2 65.0(2) . . . . ?
F14 C96 C97 I2 -52.1(3) . . . . ?
C95 C96 C97 I2 -173.8(2) . . . . ?
F17 C98 C99 F19 61.6(4) . . . . ?
F18 C98 C99 F19 177.5(3) . . . . ?
I4 C98 C99 F19 -61.4(3) . . . . ?
F17 C98 C99 F20 178.8(3) . . . . ?
F18 C98 C99 F20 -65.3(4) . . . . ?
I4 C98 C99 F20 55.9(3) . . . . ?
F17 C98 C99 C100 -59.8(4) . . . . ?
F18 C98 C99 C100 56.0(4) . . . . ?
I4 C98 C99 C100 177.2(2) . . . . ?
F19 C99 C100 F21 179.1(3) . . . . ?
F20 C99 C100 F21 62.0(3) . . . . ?
C98 C99 C100 F21 -59.5(4) . . . . ?
F19 C99 C100 F22 -64.7(3) . . . . ?
F20 C99 C100 F22 178.3(3) . . . . ?
C98 C99 C100 F22 56.8(4) . . . . ?
F19 C99 C100 C101 54.8(4) . . . . ?
F20 C99 C100 C101 -62.3(4) . . . . ?
C98 C99 C100 C101 176.3(3) . . . . ?
F21 C100 C101 F23 -81.8(4) . . . . ?
F22 C100 C101 F23 162.0(3) . . . . ?
C99 C100 C101 F23 42.0(4) . . . . ?
F21 C100 C101 F24 163.2(3) . . . . ?
F22 C100 C101 F24 47.0(4) . . . . ?
C99 C100 C101 F24 -73.0(4) . . . . ?
F21 C100 C101 C101 46.4(5) . . . 2_756 ?
F22 C100 C101 C101 -69.8(5) . . . 2_756 ?
C99 C100 C101 C101 170.2(4) . . . 2_756 ?
C6S C1S C2S C3S 0.00(3) . . . . ?
C7S C1S C2S C3S 180.00(3) . . . . ?
C1S C2S C3S C4S 0.00(3) . . . . ?
C2S C3S C4S C5S 0.00(6) . . . . ?
C3S C4S C5S C6S 0.00(9) . . . . ?
C2S C1S C6S C5S 0.00(6) . . . . ?
C7S C1S C6S C5S 180.00(5) . . . . ?
C4S C5S C6S C1S 0.00(9) . . . . ?

_diffrn_measured_fraction_theta_max 0.922
_diffrn_reflns_theta_full        28.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         1.536
_refine_diff_density_min         -1.094
_refine_diff_density_rms         0.094



