# Electronic Supplementary Material (ESI) for Dalton Transactions
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_Complex-1
#TrackingRef 'CIF.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C46 H69 F N7 O8'
_chemical_formula_weight         867.08

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'

_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                   12.254(3)
_cell_length_b                   12.594(3)
_cell_length_c                   17.033(4)
_cell_angle_alpha                110.208(5)
_cell_angle_beta                 95.567(6)
_cell_angle_gamma                98.637(5)
_cell_volume                     2407.3(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.196
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             934
_exptl_absorpt_coefficient_mu    0.085
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.9669
_exptl_absorpt_correction_T_max  0.9791
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      120(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            15145
_diffrn_reflns_av_R_equivalents  0.0472
_diffrn_reflns_av_sigmaI/netI    0.0545
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.70
_diffrn_reflns_theta_max         21.09
_reflns_number_total             5151
_reflns_number_gt                4101
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Mercury 3.2'
_computing_publication_material  'Ortep 3V.2'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.1983P)^2^+5.2944P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5151
_refine_ls_number_parameters     587
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.1005
_refine_ls_R_factor_gt           0.0861
_refine_ls_wR_factor_ref         0.3015
_refine_ls_wR_factor_gt          0.2835
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_restrained_S_all      1.093
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.6437(4) 0.4855(4) 0.0879(3) 0.0200(13) Uani 1 1 d . . .
C2 C 0.6245(4) 0.3742(5) 0.0921(3) 0.0218(13) Uani 1 1 d . . .
C3 C 0.6008(4) 0.2779(5) 0.0174(3) 0.0223(14) Uani 1 1 d . . .
C4 C 0.5979(4) 0.2891(4) -0.0618(3) 0.0212(13) Uani 1 1 d . . .
C5 C 0.6147(4) 0.4004(5) -0.0656(3) 0.0201(13) Uani 1 1 d . . .
C6 C 0.6399(4) 0.4991(5) 0.0097(3) 0.0223(14) Uani 1 1 d . . .
C7 C 0.6691(4) 0.5901(5) 0.1691(4) 0.0260(14) Uani 1 1 d . . .
H7A H 0.6435 0.6541 0.1588 0.031 Uiso 1 1 calc R . .
H7B H 0.6292 0.5735 0.2112 0.031 Uiso 1 1 calc R . .
C8 C 0.8269(5) 0.6621(5) 0.2846(4) 0.0242(14) Uani 1 1 d . . .
C9 C 0.9530(4) 0.6967(5) 0.3123(4) 0.0263(14) Uani 1 1 d . . .
C10 C 1.0272(5) 0.7200(5) 0.2615(4) 0.0287(14) Uani 1 1 d . . .
H10 H 1.0017 0.7129 0.2064 0.034 Uiso 1 1 calc R . .
C11 C 1.1408(5) 0.7544(5) 0.2942(4) 0.0338(16) Uani 1 1 d . . .
H11 H 1.1899 0.7688 0.2591 0.041 Uiso 1 1 calc R . .
C12 C 1.1102(5) 0.7442(6) 0.4202(4) 0.0422(17) Uani 1 1 d . . .
H12 H 1.1382 0.7511 0.4748 0.051 Uiso 1 1 calc R . .
C13 C 0.9955(5) 0.7102(5) 0.3942(4) 0.0361(16) Uani 1 1 d . . .
H13 H 0.9484 0.6969 0.4309 0.043 Uiso 1 1 calc R . .
C14 C 0.6089(4) 0.4175(5) -0.1493(4) 0.0269(14) Uani 1 1 d . . .
H14A H 0.5697 0.3467 -0.1943 0.032 Uiso 1 1 calc R . .
H14B H 0.5671 0.4776 -0.1478 0.032 Uiso 1 1 calc R . .
C15 C 0.7360(5) 0.5008(5) -0.2231(4) 0.0271(14) Uani 1 1 d . . .
C16 C 0.8555(5) 0.5429(5) -0.2298(4) 0.0273(15) Uani 1 1 d . . .
C17 C 0.9442(5) 0.5712(5) -0.1651(4) 0.0304(15) Uani 1 1 d . . .
H17 H 0.9325 0.5642 -0.1139 0.037 Uiso 1 1 calc R . .
C18 C 1.0498(5) 0.6099(5) -0.1770(4) 0.0345(16) Uani 1 1 d . . .
H18 H 1.1081 0.6285 -0.1324 0.041 Uiso 1 1 calc R . .
C19 C 0.9878(6) 0.5946(7) -0.3097(5) 0.059(2) Uani 1 1 d . . .
H19 H 1.0018 0.6021 -0.3604 0.071 Uiso 1 1 calc R . .
C20 C 0.8795(6) 0.5556(6) -0.3038(4) 0.0461(18) Uani 1 1 d . . .
H20 H 0.8227 0.5379 -0.3494 0.055 Uiso 1 1 calc R . .
C21 C 0.5766(5) 0.1593(5) 0.0223(4) 0.0273(14) Uani 1 1 d . . .
H21A H 0.5295 0.1602 0.0650 0.033 Uiso 1 1 calc R . .
H21B H 0.5364 0.1042 -0.0318 0.033 Uiso 1 1 calc R . .
C22 C 0.6918(5) 0.0739(5) 0.1015(4) 0.0261(14) Uani 1 1 d . . .
C23 C 0.7999(5) 0.0340(5) 0.1139(4) 0.0290(15) Uani 1 1 d . . .
C24 C 0.8997(5) 0.0796(6) 0.0965(4) 0.0403(17) Uani 1 1 d . . .
H24 H 0.9051 0.1411 0.0778 0.048 Uiso 1 1 calc R . .
C25 C 0.9922(6) 0.0317(6) 0.1074(5) 0.0492(19) Uani 1 1 d . . .
H25 H 1.0595 0.0642 0.0964 0.059 Uiso 1 1 calc R . .
C26 C 0.8936(7) -0.0994(7) 0.1492(5) 0.058(2) Uani 1 1 d . . .
H26 H 0.8898 -0.1620 0.1666 0.070 Uiso 1 1 calc R . .
C27 C 0.7976(6) -0.0562(5) 0.1424(4) 0.0426(18) Uani 1 1 d . . .
H27 H 0.7323 -0.0875 0.1567 0.051 Uiso 1 1 calc R . .
C28 C 0.6295(5) 0.3637(5) 0.1781(4) 0.0314(15) Uani 1 1 d . . .
H28A H 0.5637 0.3833 0.2013 0.047 Uiso 1 1 calc R . .
H28B H 0.6946 0.4152 0.2153 0.047 Uiso 1 1 calc R . .
H28C H 0.6333 0.2858 0.1723 0.047 Uiso 1 1 calc R . .
C29 C 0.5783(5) 0.1839(5) -0.1420(4) 0.0331(15) Uani 1 1 d . . .
H29A H 0.5002 0.1494 -0.1563 0.050 Uiso 1 1 calc R . .
H29B H 0.6206 0.1293 -0.1337 0.050 Uiso 1 1 calc R . .
H29C H 0.6017 0.2060 -0.1873 0.050 Uiso 1 1 calc R . .
C30 C 0.6651(5) 0.6169(4) 0.0048(4) 0.0262(14) Uani 1 1 d . . .
H30A H 0.7004 0.6126 -0.0439 0.039 Uiso 1 1 calc R . .
H30B H 0.7143 0.6690 0.0551 0.039 Uiso 1 1 calc R . .
H30C H 0.5968 0.6444 -0.0001 0.039 Uiso 1 1 calc R . .
N1 N 0.7901(4) 0.6231(4) 0.2018(3) 0.0230(11) Uani 1 1 d . . .
H1 H 0.8372 0.6170 0.1669 0.028 Uiso 1 1 calc R . .
N2 N 1.1831(4) 0.7677(4) 0.3724(4) 0.0385(14) Uani 1 1 d . . .
N3 N 0.7206(4) 0.4496(4) -0.1672(3) 0.0261(12) Uani 1 1 d . . .
H3 H 0.7772 0.4353 -0.1414 0.031 Uiso 1 1 calc R . .
N4 N 1.0744(5) 0.6225(5) -0.2480(4) 0.0490(15) Uani 1 1 d . . .
N5 N 0.6811(4) 0.1230(4) 0.0438(3) 0.0268(12) Uani 1 1 d . . .
H5 H 0.7367 0.1337 0.0184 0.032 Uiso 1 1 calc R . .
N6 N 0.9917(5) -0.0570(5) 0.1325(4) 0.0494(15) Uani 1 1 d . . .
O10 O 0.7659(3) 0.6694(4) 0.3387(3) 0.0363(11) Uani 1 1 d . . .
O11 O 0.6572(3) 0.5149(3) -0.2678(2) 0.0323(10) Uani 1 1 d . . .
O12 O 0.6168(3) 0.0575(3) 0.1424(3) 0.0332(10) Uani 1 1 d . . .
C31 C 0.4300(5) 0.1201(5) 0.2772(3) 0.0304(15) Uani 1 1 d . . .
H31A H 0.3868 0.0435 0.2650 0.036 Uiso 1 1 calc R . .
H31B H 0.4955 0.1109 0.2496 0.036 Uiso 1 1 calc R . .
C32 C 0.3601(5) 0.1844(5) 0.2382(4) 0.0306(15) Uani 1 1 d . . .
H32A H 0.2962 0.1979 0.2671 0.037 Uiso 1 1 calc R . .
H32B H 0.4044 0.2587 0.2455 0.037 Uiso 1 1 calc R . .
C33 C 0.3199(5) 0.1171(5) 0.1455(4) 0.0304(15) Uani 1 1 d . . .
H33A H 0.2614 0.0520 0.1387 0.036 Uiso 1 1 calc R . .
H33B H 0.3812 0.0873 0.1192 0.036 Uiso 1 1 calc R . .
C34 C 0.2752(7) 0.1913(6) 0.1019(4) 0.0506(19) Uani 1 1 d . . .
H34A H 0.2146 0.2210 0.1281 0.076 Uiso 1 1 calc R . .
H34B H 0.2489 0.1458 0.0431 0.076 Uiso 1 1 calc R . .
H34C H 0.3337 0.2543 0.1069 0.076 Uiso 1 1 calc R . .
C35 C 0.5481(6) 0.2913(5) 0.3890(4) 0.0392(16) Uani 1 1 d . . .
H35A H 0.6060 0.2761 0.3540 0.047 Uiso 1 1 calc R . .
H35B H 0.5062 0.3405 0.3709 0.047 Uiso 1 1 calc R . .
C36 C 0.6031(6) 0.3563(6) 0.4785(4) 0.0440(17) Uani 1 1 d . . .
H36A H 0.6545 0.3137 0.4954 0.053 Uiso 1 1 calc R . .
H36B H 0.5472 0.3657 0.5156 0.053 Uiso 1 1 calc R . .
C37 C 0.6672(7) 0.4755(6) 0.4866(5) 0.063(2) Uani 1 1 d . . .
H37A H 0.6184 0.5097 0.4582 0.075 Uiso 1 1 calc R . .
H37B H 0.6835 0.5245 0.5461 0.075 Uiso 1 1 calc R . .
C38 C 0.7753(7) 0.4760(8) 0.4509(5) 0.075(3) Uani 1 1 d . . .
H38A H 0.8228 0.4380 0.4757 0.112 Uiso 1 1 calc R . .
H38B H 0.8124 0.5542 0.4637 0.112 Uiso 1 1 calc R . .
H38C H 0.7596 0.4360 0.3905 0.112 Uiso 1 1 calc R . .
C39 C 0.5289(6) 0.0963(5) 0.4024(4) 0.0412(17) Uani 1 1 d . . .
H39A H 0.5491 0.1314 0.4636 0.049 Uiso 1 1 calc R . .
H39B H 0.4769 0.0242 0.3895 0.049 Uiso 1 1 calc R . .
C40 C 0.6333(6) 0.0693(6) 0.3650(4) 0.0497(19) Uani 1 1 d . . .
H40A H 0.6851 0.1407 0.3751 0.060 Uiso 1 1 calc R . .
H40B H 0.6137 0.0284 0.3043 0.060 Uiso 1 1 calc R . .
C41 C 0.6895(6) -0.0048(6) 0.4051(5) 0.0475(18) Uani 1 1 d . . .
H41A H 0.7123 0.0382 0.4654 0.057 Uiso 1 1 calc R . .
H41B H 0.6357 -0.0736 0.3980 0.057 Uiso 1 1 calc R . .
C42 C 0.7896(8) -0.0396(8) 0.3666(5) 0.074(3) Uani 1 1 d . . .
H42A H 0.7661 -0.0906 0.3086 0.111 Uiso 1 1 calc R . .
H42B H 0.8267 -0.0783 0.3976 0.111 Uiso 1 1 calc R . .
H42C H 0.8401 0.0279 0.3688 0.111 Uiso 1 1 calc R . .
C43 C 0.3708(5) 0.1972(5) 0.4179(4) 0.0378(16) Uani 1 1 d . . .
H43A H 0.3424 0.2598 0.4075 0.045 Uiso 1 1 calc R . .
H43B H 0.3978 0.2231 0.4782 0.045 Uiso 1 1 calc R . .
C44 C 0.2742(6) 0.0961(6) 0.3952(4) 0.0451(18) Uani 1 1 d . . .
H44A H 0.2979 0.0366 0.4129 0.054 Uiso 1 1 calc R . .
H44B H 0.2505 0.0637 0.3343 0.054 Uiso 1 1 calc R . .
C45 C 0.1769(7) 0.1360(7) 0.4392(5) 0.060(2) Uiso 1 1 d . . .
C46 C 0.0846(12) 0.0495(13) 0.4211(9) 0.055(4) Uiso 0.51 1 d P . .
C46A C 0.1017(13) 0.1832(13) 0.3853(10) 0.056(4) Uiso 0.49 1 d P . .
N7 N 0.4686(4) 0.1760(4) 0.3717(3) 0.0325(13) Uani 1 1 d . . .
O2 O 0.8399(4) 0.1851(4) 0.9455(3) 0.0444(12) Uani 1 1 d D . .
O3 O 0.2229(16) 0.7665(16) 0.6973(11) 0.270(8) Uiso 1 1 d . . .
O4 O 0.4611(4) 0.3518(4) 0.6360(3) 0.0423(12) Uani 1 1 d D . .
O5 O 0.9114(4) 0.5769(4) 0.0652(3) 0.0361(11) Uani 1 1 d . . .
O6 O 0.4186(5) 0.8297(5) 0.3734(3) 0.0501(14) Uani 1 1 d . . .
F1 F 0.8706(2) 0.3848(3) 0.9234(2) 0.0315(9) Uani 1 1 d . . .
H2A H 0.845(7) 0.253(3) 0.942(5) 0.07(2) Uiso 1 1 d D . .
H2B H 0.891(4) 0.156(6) 0.920(4) 0.05(2) Uiso 1 1 d D . .
H4A H 0.396(7) 0.353(6) 0.651(4) 0.05(2) Uiso 1 1 d . . .
H4B H 0.505(6) 0.406(5) 0.676(4) 0.08(3) Uiso 1 1 d D . .
H5A H 0.884(7) 0.502(8) 0.015(6) 0.08(3) Uiso 1 1 d . . .
H5B H 0.988(7) 0.606(6) 0.066(4) 0.06(2) Uiso 1 1 d . . .
H6A H 0.449(7) 0.776(7) 0.372(5) 0.06(3) Uiso 1 1 d . . .
H6B H 0.346(7) 0.801(6) 0.379(4) 0.06(2) Uiso 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1 0.007(3) 0.020(3) 0.036(3) 0.012(3) 0.006(2) 0.006(2)
C2 0.008(3) 0.031(4) 0.032(3) 0.016(3) 0.006(2) 0.007(2)
C3 0.009(3) 0.026(3) 0.037(4) 0.015(3) 0.008(2) 0.009(2)
C4 0.010(3) 0.019(3) 0.037(4) 0.012(3) 0.004(2) 0.006(2)
C5 0.009(3) 0.025(3) 0.033(3) 0.015(3) 0.006(2) 0.010(2)
C6 0.006(3) 0.029(3) 0.035(4) 0.014(3) 0.004(2) 0.007(2)
C7 0.012(3) 0.029(3) 0.037(3) 0.011(3) 0.006(2) 0.007(2)
C8 0.022(3) 0.019(3) 0.036(4) 0.012(3) 0.010(3) 0.010(3)
C9 0.017(3) 0.023(3) 0.034(4) 0.004(3) 0.003(3) 0.005(2)
C10 0.021(4) 0.023(3) 0.038(3) 0.006(3) 0.000(3) 0.006(3)
C11 0.028(4) 0.028(3) 0.043(4) 0.008(3) 0.009(3) 0.004(3)
C12 0.029(4) 0.047(4) 0.050(4) 0.021(3) -0.002(3) 0.002(3)
C13 0.022(4) 0.040(4) 0.046(4) 0.017(3) 0.007(3) 0.001(3)
C14 0.016(3) 0.034(3) 0.038(4) 0.020(3) 0.008(3) 0.008(3)
C15 0.028(4) 0.023(3) 0.031(3) 0.011(3) 0.004(3) 0.007(3)
C16 0.027(4) 0.019(3) 0.041(4) 0.015(3) 0.013(3) 0.006(3)
C17 0.027(4) 0.028(3) 0.041(4) 0.019(3) 0.006(3) 0.004(3)
C18 0.029(4) 0.025(3) 0.050(4) 0.016(3) 0.007(3) 0.003(3)
C19 0.039(5) 0.094(6) 0.051(5) 0.037(4) 0.015(4) -0.001(4)
C20 0.033(4) 0.065(5) 0.047(4) 0.031(4) 0.009(3) 0.004(3)
C21 0.021(3) 0.025(3) 0.045(4) 0.021(3) 0.007(3) 0.008(3)
C22 0.023(3) 0.018(3) 0.038(4) 0.011(3) 0.005(3) 0.004(3)
C23 0.032(4) 0.020(3) 0.038(4) 0.011(3) 0.007(3) 0.013(3)
C24 0.027(4) 0.037(4) 0.070(5) 0.032(4) 0.009(3) 0.014(3)
C25 0.030(4) 0.053(5) 0.077(5) 0.035(4) 0.014(3) 0.014(3)
C26 0.059(5) 0.055(5) 0.095(6) 0.058(5) 0.022(4) 0.033(4)
C27 0.044(4) 0.038(4) 0.071(5) 0.041(4) 0.019(3) 0.023(3)
C28 0.028(3) 0.032(4) 0.041(4) 0.019(3) 0.006(3) 0.011(3)
C29 0.030(4) 0.034(4) 0.040(4) 0.016(3) 0.009(3) 0.009(3)
C30 0.025(3) 0.017(3) 0.044(4) 0.016(3) 0.008(3) 0.012(2)
N1 0.016(3) 0.023(3) 0.032(3) 0.010(2) 0.007(2) 0.005(2)
N2 0.026(3) 0.032(3) 0.053(4) 0.013(3) 0.002(3) 0.005(2)
N3 0.018(3) 0.030(3) 0.037(3) 0.018(2) 0.006(2) 0.008(2)
N4 0.039(4) 0.051(4) 0.061(4) 0.025(3) 0.012(3) 0.005(3)
N5 0.020(3) 0.026(3) 0.044(3) 0.022(2) 0.011(2) 0.009(2)
N6 0.044(4) 0.052(4) 0.074(4) 0.040(3) 0.017(3) 0.028(3)
O10 0.026(2) 0.043(3) 0.038(3) 0.012(2) 0.008(2) 0.0050(19)
O11 0.028(2) 0.035(2) 0.043(2) 0.025(2) 0.006(2) 0.0047(19)
O12 0.028(2) 0.036(2) 0.046(3) 0.024(2) 0.011(2) 0.0113(19)
C31 0.032(4) 0.027(3) 0.032(4) 0.009(3) 0.008(3) 0.007(3)
C32 0.035(4) 0.024(3) 0.042(4) 0.020(3) 0.011(3) 0.010(3)
C33 0.027(3) 0.027(3) 0.038(4) 0.013(3) 0.008(3) 0.004(3)
C34 0.070(5) 0.035(4) 0.044(4) 0.018(3) -0.007(4) 0.006(4)
C35 0.044(4) 0.029(4) 0.046(4) 0.013(3) 0.006(3) 0.011(3)
C36 0.037(4) 0.043(4) 0.050(4) 0.016(3) 0.004(3) 0.007(3)
C37 0.070(6) 0.027(4) 0.077(5) 0.017(4) -0.032(5) 0.000(4)
C38 0.064(6) 0.074(6) 0.075(6) 0.036(5) -0.007(5) -0.027(5)
C39 0.050(4) 0.029(4) 0.044(4) 0.016(3) -0.006(3) 0.007(3)
C40 0.062(5) 0.045(4) 0.045(4) 0.013(3) 0.004(4) 0.030(4)
C41 0.049(5) 0.032(4) 0.061(5) 0.023(3) -0.006(4) 0.003(3)
C42 0.097(7) 0.082(6) 0.068(5) 0.036(5) 0.019(5) 0.063(6)
C43 0.045(4) 0.037(4) 0.036(4) 0.016(3) 0.009(3) 0.014(3)
C44 0.050(4) 0.049(4) 0.049(4) 0.028(3) 0.021(3) 0.016(4)
N7 0.039(3) 0.021(3) 0.036(3) 0.010(2) 0.002(2) 0.008(2)
O2 0.038(3) 0.035(3) 0.083(4) 0.038(3) 0.032(3) 0.021(2)
O4 0.027(3) 0.054(3) 0.042(3) 0.010(2) 0.010(2) 0.009(2)
O5 0.019(3) 0.046(3) 0.043(3) 0.014(2) 0.0081(19) 0.007(2)
O6 0.027(3) 0.041(3) 0.084(4) 0.025(3) 0.011(2) 0.003(3)
F1 0.0214(18) 0.0322(19) 0.049(2) 0.0222(16) 0.0083(15) 0.0100(14)

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C6 1.397(8) . ?
C1 C2 1.414(8) . ?
C1 C7 1.510(8) . ?
C2 C3 1.389(8) . ?
C2 C28 1.512(8) . ?
C3 C4 1.401(8) . ?
C3 C21 1.511(8) . ?
C4 C5 1.412(8) . ?
C4 C29 1.507(8) . ?
C5 C6 1.412(8) . ?
C5 C14 1.510(8) . ?
C6 C30 1.502(8) . ?
C7 N1 1.474(7) . ?
C8 O10 1.230(7) . ?
C8 N1 1.328(7) . ?
C8 C9 1.522(8) . ?
C9 C10 1.382(8) . ?
C9 C13 1.383(9) . ?
C10 C11 1.392(8) . ?
C11 N2 1.326(8) . ?
C12 N2 1.333(8) . ?
C12 C13 1.386(9) . ?
C14 N3 1.460(7) . ?
C15 O11 1.244(7) . ?
C15 N3 1.333(7) . ?
C15 C16 1.511(8) . ?
C16 C20 1.377(9) . ?
C16 C17 1.379(8) . ?
C17 C18 1.371(8) . ?
C18 N4 1.330(8) . ?
C19 N4 1.330(9) . ?
C19 C20 1.370(10) . ?
C21 N5 1.477(7) . ?
C22 O12 1.239(7) . ?
C22 N5 1.337(7) . ?
C22 C23 1.506(8) . ?
C23 C24 1.376(9) . ?
C23 C27 1.378(8) . ?
C24 C25 1.388(9) . ?
C25 N6 1.325(9) . ?
C26 N6 1.338(9) . ?
C26 C27 1.379(10) . ?
C31 N7 1.510(7) . ?
C31 C32 1.517(8) . ?
C32 C33 1.500(8) . ?
C33 C34 1.510(9) . ?
C35 C36 1.490(9) . ?
C35 N7 1.539(8) . ?
C36 C37 1.540(10) . ?
C37 C38 1.511(12) . ?
C39 C40 1.516(10) . ?
C39 N7 1.528(8) . ?
C40 C41 1.534(9) . ?
C41 C42 1.499(11) . ?
C43 N7 1.503(8) . ?
C43 C44 1.513(9) . ?
C44 C45 1.525(10) . ?
C45 C46 1.376(16) . ?
C45 C46A 1.556(18) . ?
C46 C46A 1.97(2) . ?

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
C6 C1 C2 120.7(5) . . ?
C6 C1 C7 120.1(5) . . ?
C2 C1 C7 119.3(5) . . ?
C3 C2 C1 119.3(5) . . ?
C3 C2 C28 121.9(5) . . ?
C1 C2 C28 118.8(5) . . ?
C2 C3 C4 121.2(5) . . ?
C2 C3 C21 119.0(5) . . ?
C4 C3 C21 119.8(5) . . ?
C3 C4 C5 119.2(5) . . ?
C3 C4 C29 120.7(5) . . ?
C5 C4 C29 120.1(5) . . ?
C4 C5 C6 120.2(5) . . ?
C4 C5 C14 121.5(5) . . ?
C6 C5 C14 118.3(5) . . ?
C1 C6 C5 119.4(5) . . ?
C1 C6 C30 121.0(5) . . ?
C5 C6 C30 119.6(5) . . ?
N1 C7 C1 111.0(4) . . ?
O10 C8 N1 124.2(5) . . ?
O10 C8 C9 119.0(5) . . ?
N1 C8 C9 116.7(5) . . ?
C10 C9 C13 118.0(5) . . ?
C10 C9 C8 123.7(5) . . ?
C13 C9 C8 118.2(5) . . ?
C9 C10 C11 119.0(6) . . ?
N2 C11 C10 123.9(6) . . ?
N2 C12 C13 124.6(6) . . ?
C9 C13 C12 118.3(6) . . ?
N3 C14 C5 111.1(4) . . ?
O11 C15 N3 122.8(5) . . ?
O11 C15 C16 120.3(5) . . ?
N3 C15 C16 116.8(5) . . ?
C20 C16 C17 116.9(6) . . ?
C20 C16 C15 119.4(6) . . ?
C17 C16 C15 123.7(5) . . ?
C18 C17 C16 119.5(6) . . ?
N4 C18 C17 124.4(6) . . ?
N4 C19 C20 124.7(7) . . ?
C19 C20 C16 119.4(6) . . ?
N5 C21 C3 111.1(4) . . ?
O12 C22 N5 123.2(5) . . ?
O12 C22 C23 119.9(5) . . ?
N5 C22 C23 116.9(5) . . ?
C24 C23 C27 118.0(5) . . ?
C24 C23 C22 124.3(5) . . ?
C27 C23 C22 117.7(5) . . ?
C23 C24 C25 118.4(6) . . ?
N6 C25 C24 124.9(6) . . ?
N6 C26 C27 124.2(6) . . ?
C23 C27 C26 119.0(6) . . ?
C8 N1 C7 120.6(4) . . ?
C11 N2 C12 116.2(5) . . ?
C15 N3 C14 120.8(5) . . ?
C18 N4 C19 115.2(6) . . ?
C22 N5 C21 121.9(5) . . ?
C25 N6 C26 115.4(6) . . ?
N7 C31 C32 115.8(4) . . ?
C33 C32 C31 111.1(5) . . ?
C32 C33 C34 111.3(5) . . ?
C36 C35 N7 116.4(5) . . ?
C35 C36 C37 109.5(6) . . ?
C38 C37 C36 115.7(7) . . ?
C40 C39 N7 115.7(5) . . ?
C39 C40 C41 110.4(6) . . ?
C42 C41 C40 112.4(6) . . ?
N7 C43 C44 116.6(5) . . ?
C43 C44 C45 109.8(6) . . ?
C46 C45 C44 113.7(9) . . ?
C46 C45 C46A 84.2(9) . . ?
C44 C45 C46A 111.1(8) . . ?
C45 C46 C46A 51.8(7) . . ?
C45 C46A C46 44.0(7) . . ?
C43 N7 C31 110.8(4) . . ?
C43 N7 C39 108.4(5) . . ?
C31 N7 C39 109.5(4) . . ?
C43 N7 C35 109.9(4) . . ?
C31 N7 C35 107.7(4) . . ?
C39 N7 C35 110.6(5) . . ?

_diffrn_measured_fraction_theta_max 0.982
_diffrn_reflns_theta_full        21.09
_diffrn_measured_fraction_theta_full 0.982
_refine_diff_density_max         0.722
_refine_diff_density_min         -0.625
_refine_diff_density_rms         0.104
_database_code_depnum_ccdc_archive 'CCDC 933028'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_Complex-2
#TrackingRef 'CIF.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C46 H72 Cl N7 O6'
_chemical_formula_weight         854.56

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'
Cl Cl 0.1484 0.1585 '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                   12.2430(17)
_cell_length_b                   12.9014(18)
_cell_length_c                   15.817(2)
_cell_angle_alpha                71.150(3)
_cell_angle_beta                 87.662(4)
_cell_angle_gamma                88.303(4)
_cell_volume                     2362.0(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.25
_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             924
_exptl_absorpt_coefficient_mu    0.134
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9672
_exptl_absorpt_correction_T_max  0.9802
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      120(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            25649
_diffrn_reflns_av_R_equivalents  0.0410
_diffrn_reflns_av_sigmaI/netI    0.0552
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.36
_diffrn_reflns_theta_max         26.54
_reflns_number_total             9722
_reflns_number_gt                5601
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Mercury 3.2'
_computing_publication_material  'Ortep 3v.2'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0705P)^2^+0.2671P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9722
_refine_ls_number_parameters     573
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.1017
_refine_ls_R_factor_gt           0.0529
_refine_ls_wR_factor_ref         0.1538
_refine_ls_wR_factor_gt          0.1284
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_restrained_S_all      1.008
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.6707(2) 0.5797(2) 1.08549(16) 0.0574(7) Uani 1 1 d . . .
H1A H 0.6756 0.5012 1.1057 0.086 Uiso 1 1 calc R . .
H1B H 0.6436 0.6044 1.1337 0.086 Uiso 1 1 calc R . .
H1C H 0.7419 0.6093 1.0658 0.086 Uiso 1 1 calc R . .
C2 C 0.63478(18) 0.65060(16) 0.92126(15) 0.0404(5) Uani 1 1 d . . .
C3 C 0.6088(3) 0.7249(2) 0.75522(16) 0.0688(8) Uani 1 1 d . . .
H3A H 0.6752 0.7641 0.7516 0.103 Uiso 1 1 calc R . .
H3B H 0.5563 0.7717 0.7167 0.103 Uiso 1 1 calc R . .
H3C H 0.6236 0.6617 0.7370 0.103 Uiso 1 1 calc R . .
C4 C 0.5637(2) 0.68919(16) 0.85034(14) 0.0433(5) Uani 1 1 d . . .
C5 C 0.4514(2) 0.69464(16) 0.86802(15) 0.0437(5) Uani 1 1 d . . .
C6 C 0.41075(18) 0.66588(16) 0.95608(15) 0.0419(5) Uani 1 1 d . . .
C7 C 0.48153(18) 0.62501(15) 1.02603(14) 0.0397(5) Uani 1 1 d . . .
C8 C 0.59355(19) 0.61811(16) 1.00872(14) 0.0404(5) Uani 1 1 d . . .
C9 C 0.4383(2) 0.59356(18) 1.12090(15) 0.0507(6) Uani 1 1 d . . .
H9A H 0.3646 0.5665 1.1244 0.061 Uiso 1 1 calc R . .
H9B H 0.4837 0.5352 1.1584 0.061 Uiso 1 1 calc R . .
C10 C 0.2914(2) 0.6808(2) 0.97662(19) 0.0645(7) Uani 1 1 d . . .
H10A H 0.2561 0.6112 0.9933 0.097 Uiso 1 1 calc R . .
H10B H 0.2580 0.7301 0.9247 0.097 Uiso 1 1 calc R . .
H10C H 0.2838 0.7104 1.0250 0.097 Uiso 1 1 calc R . .
C11 C 0.7564(2) 0.65156(19) 0.90304(18) 0.0556(6) Uani 1 1 d . . .
H11A H 0.7908 0.5906 0.9478 0.067 Uiso 1 1 calc R . .
H11B H 0.7720 0.6434 0.8449 0.067 Uiso 1 1 calc R . .
C12 C 0.3748(2) 0.73025(18) 0.79128(17) 0.0589(7) Uani 1 1 d . . .
H12A H 0.3997 0.6983 0.7460 0.071 Uiso 1 1 calc R . .
H12B H 0.3025 0.7025 0.8125 0.071 Uiso 1 1 calc R . .
C13 C 0.38821(19) 0.68285(18) 1.23035(15) 0.0442(5) Uani 1 1 d . . .
C14 C 0.39319(17) 0.78238(18) 1.25900(14) 0.0425(5) Uani 1 1 d . . .
C15 C 0.3957(2) 0.88792(19) 1.20105(16) 0.0528(6) Uani 1 1 d . . .
H15 H 0.3981 0.9014 1.1396 0.063 Uiso 1 1 calc R . .
C16 C 0.3945(2) 0.9733(2) 1.23527(19) 0.0637(7) Uani 1 1 d . . .
H16 H 0.3946 1.0442 1.1951 0.076 Uiso 1 1 calc R . .
C17 C 0.3929(2) 0.8592(3) 1.37668(18) 0.0640(7) Uani 1 1 d . . .
H17 H 0.3935 0.8479 1.4378 0.077 Uiso 1 1 calc R . .
C18 C 0.3916(2) 0.7690(2) 1.34877(16) 0.0540(6) Uani 1 1 d . . .
H18 H 0.3897 0.6991 1.3905 0.065 Uiso 1 1 calc R . .
C19 C 0.9037(2) 0.7808(2) 0.87821(16) 0.0513(6) Uani 1 1 d . . .
C20 C 0.94336(19) 0.88766(19) 0.88240(15) 0.0492(6) Uani 1 1 d . . .
C21 C 0.8775(2) 0.9723(2) 0.88993(18) 0.0612(7) Uani 1 1 d . . .
H21 H 0.8020 0.9649 0.8958 0.073 Uiso 1 1 calc R . .
C22 C 0.9245(2) 1.0683(2) 0.8888(2) 0.0695(8) Uani 1 1 d . . .
H22 H 0.8783 1.1250 0.8931 0.083 Uiso 1 1 calc R . .
C23 C 1.0932(3) 1.0026(3) 0.8767(2) 0.0789(9) Uani 1 1 d . . .
H23 H 1.1685 1.0113 0.8742 0.095 Uiso 1 1 calc R . .
C24 C 1.0546(2) 0.9051(2) 0.87480(19) 0.0702(8) Uani 1 1 d . . .
H24 H 1.1029 0.8509 0.8684 0.084 Uiso 1 1 calc R . .
C25 C 0.3511(2) 0.89403(18) 0.66370(16) 0.0492(6) Uani 1 1 d . . .
C26 C 0.34319(18) 1.01638(18) 0.62634(15) 0.0452(5) Uani 1 1 d . . .
C27 C 0.3556(2) 1.0648(2) 0.53586(17) 0.0657(7) Uani 1 1 d . . .
H27 H 0.3717 1.0228 0.4988 0.079 Uiso 1 1 calc R . .
C28 C 0.3436(3) 1.1769(2) 0.50063(19) 0.0773(9) Uani 1 1 d . . .
H28 H 0.3530 1.2085 0.4391 0.093 Uiso 1 1 calc R . .
C29 C 0.3105(2) 1.1952(2) 0.63477(19) 0.0620(7) Uani 1 1 d . . .
H29 H 0.2954 1.2396 0.6700 0.074 Uiso 1 1 calc R . .
C30 C 0.3216(2) 1.08410(19) 0.67686(16) 0.0513(6) Uani 1 1 d . . .
H30 H 0.3145 1.0551 0.7388 0.062 Uiso 1 1 calc R . .
N1 N 0.36756(17) 0.84907(14) 0.75092(12) 0.0520(5) Uani 1 1 d . . .
H1 H 0.3739 0.8903 0.7836 0.062 Uiso 1 1 calc R . .
N2 N 0.43755(16) 0.68703(14) 1.15348(12) 0.0487(5) Uani 1 1 d . . .
H2 H 0.4698 0.7460 1.1221 0.058 Uiso 1 1 calc R . .
N3 N 0.80030(16) 0.75447(15) 0.90521(13) 0.0512(5) Uani 1 1 d . . .
H3 H 0.7595 0.7985 0.9240 0.061 Uiso 1 1 calc R . .
N4 N 0.31999(19) 1.24243(17) 0.54745(15) 0.0669(6) Uani 1 1 d . . .
N5 N 0.39332(18) 0.96134(19) 1.32164(17) 0.0662(6) Uani 1 1 d . . .
N6 N 1.0301(2) 1.0854(2) 0.88192(16) 0.0727(7) Uani 1 1 d . . .
O1 O 0.34084(15) 0.60035(14) 1.27731(11) 0.0631(5) Uani 1 1 d . . .
O2 O 0.96395(15) 0.72148(15) 0.84987(13) 0.0710(5) Uani 1 1 d . . .
O3 O 0.34166(17) 0.83831(14) 0.61451(11) 0.0709(5) Uani 1 1 d . . .
Cl1 Cl 0.62172(5) 0.87032(5) 0.02205(4) 0.05794(19) Uani 1 1 d . . .
C31 C 0.9290(2) 0.36785(19) 0.46483(15) 0.0487(6) Uani 1 1 d . . .
H31A H 1.0073 0.3568 0.4714 0.058 Uiso 1 1 calc R . .
H31B H 0.9097 0.4367 0.4745 0.058 Uiso 1 1 calc R . .
C32 C 0.8721(2) 0.2769(2) 0.53653(16) 0.0624(7) Uani 1 1 d . . .
H32A H 0.8877 0.2078 0.5261 0.075 Uiso 1 1 calc R . .
H32B H 0.7937 0.2900 0.5338 0.075 Uiso 1 1 calc R . .
C33 C 0.9095(2) 0.2697(3) 0.62865(18) 0.0721(8) Uani 1 1 d . . .
H33A H 0.8976 0.3405 0.6370 0.087 Uiso 1 1 calc R . .
H33B H 0.8648 0.2171 0.6733 0.087 Uiso 1 1 calc R . .
C34 C 0.9250(2) 0.27006(18) 0.35198(16) 0.0541(6) Uani 1 1 d . . .
H34A H 0.8718 0.2176 0.3867 0.065 Uiso 1 1 calc R . .
H34B H 0.9118 0.2822 0.2894 0.065 Uiso 1 1 calc R . .
C35 C 1.0357(2) 0.2190(2) 0.3712(2) 0.0709(8) Uani 1 1 d . . .
H35A H 1.0554 0.2146 0.4311 0.085 Uiso 1 1 calc R . .
H35B H 1.0894 0.2629 0.3291 0.085 Uiso 1 1 calc R . .
C36 C 1.0335(3) 0.1024(2) 0.3630(2) 0.0828(9) Uani 1 1 d . . .
H36A H 0.9852 0.0574 0.4097 0.099 Uiso 1 1 calc R . .
H36B H 1.0036 0.1073 0.3060 0.099 Uiso 1 1 calc R . .
C37 C 0.78261(18) 0.40287(18) 0.35324(16) 0.0474(6) Uani 1 1 d . . .
H37A H 0.7701 0.4081 0.2918 0.057 Uiso 1 1 calc R . .
H37B H 0.7411 0.3414 0.3913 0.057 Uiso 1 1 calc R . .
C38 C 0.7377(2) 0.5052(2) 0.3683(2) 0.0609(7) Uani 1 1 d . . .
H38A H 0.7760 0.5682 0.3288 0.073 Uiso 1 1 calc R . .
H38B H 0.7495 0.5017 0.4294 0.073 Uiso 1 1 calc R . .
C39 C 0.6158(2) 0.5191(2) 0.35065(18) 0.0643(7) Uani 1 1 d . . .
H39A H 0.5913 0.5888 0.3562 0.077 Uiso 1 1 calc R . .
H39B H 0.6055 0.5225 0.2893 0.077 Uiso 1 1 calc R . .
C40 C 0.9742(2) 0.46774(19) 0.31082(16) 0.0517(6) Uani 1 1 d . . .
H40A H 0.9626 0.5321 0.3293 0.062 Uiso 1 1 calc R . .
H40B H 1.0500 0.4447 0.3212 0.062 Uiso 1 1 calc R . .
C41 C 0.9569(2) 0.5004(2) 0.21275(17) 0.0630(7) Uani 1 1 d . . .
H41A H 0.8831 0.5292 0.2001 0.076 Uiso 1 1 calc R . .
H41B H 0.9661 0.4369 0.1928 0.076 Uiso 1 1 calc R . .
C42 C 1.0395(2) 0.5877(3) 0.16289(19) 0.0851(10) Uani 1 1 d . . .
H42A H 1.0358 0.6470 0.1882 0.102 Uiso 1 1 calc R . .
H42B H 1.1127 0.5560 0.1709 0.102 Uiso 1 1 calc R . .
C43 C 1.0187(3) 0.6315(3) 0.0675(2) 0.1043(12) Uani 1 1 d . . .
H43A H 1.0304 0.5748 0.0409 0.156 Uiso 1 1 calc R . .
H43B H 1.0676 0.6906 0.0395 0.156 Uiso 1 1 calc R . .
H43C H 0.9445 0.6581 0.0594 0.156 Uiso 1 1 calc R . .
C44 C 1.0270(3) 0.2368(3) 0.6438(2) 0.0968(11) Uani 1 1 d . . .
H44A H 1.0393 0.1660 0.6371 0.145 Uiso 1 1 calc R . .
H44B H 1.0450 0.2338 0.7030 0.145 Uiso 1 1 calc R . .
H44C H 1.0722 0.2895 0.6009 0.145 Uiso 1 1 calc R . .
C45 C 1.1414(3) 0.0489(3) 0.3697(3) 0.1243(15) Uani 1 1 d . . .
H45A H 1.1910 0.0952 0.3262 0.186 Uiso 1 1 calc R . .
H45B H 1.1358 -0.0198 0.3589 0.186 Uiso 1 1 calc R . .
H45C H 1.1681 0.0363 0.4285 0.186 Uiso 1 1 calc R . .
C46 C 0.5452(2) 0.4324(3) 0.4098(2) 0.0865(10) Uani 1 1 d . . .
H46A H 0.5651 0.3634 0.4021 0.130 Uiso 1 1 calc R . .
H46B H 0.4701 0.4498 0.3948 0.130 Uiso 1 1 calc R . .
H46C H 0.5544 0.4278 0.4709 0.130 Uiso 1 1 calc R . .
N7 N 0.90270(15) 0.37743(14) 0.37035(12) 0.0433(4) Uani 1 1 d . . .
O4 O 0.3910(2) 0.93064(19) 0.90478(14) 0.0721(6) Uani 1 1 d . . .
O5 O 0.21500(19) 0.4454(2) 0.42412(19) 0.0851(7) Uani 1 1 d D . .
O6 O 0.2057(2) 0.24808(19) 0.82376(16) 0.0899(7) Uani 1 1 d D . .
H4A H 0.445(3) 0.903(3) 0.929(2) 0.097(14) Uiso 1 1 d . . .
H4B H 0.384(3) 1.001(4) 0.917(3) 0.152(16) Uiso 1 1 d . . .
H5A H 0.259(4) 0.398(4) 0.454(3) 0.144(18) Uiso 1 1 d . . .
H5B H 0.237(4) 0.437(4) 0.3757(19) 0.14(2) Uiso 1 1 d D . .
H6A H 0.257(3) 0.213(4) 0.860(3) 0.19(2) Uiso 1 1 d D . .
H6B H 0.140(4) 0.206(4) 0.851(3) 0.158(17) Uiso 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1 0.0700(17) 0.0471(14) 0.0553(15) -0.0151(12) -0.0170(13) 0.0012(12)
C2 0.0463(13) 0.0307(11) 0.0486(13) -0.0190(10) 0.0025(11) -0.0040(9)
C3 0.100(2) 0.0641(17) 0.0427(14) -0.0181(13) 0.0105(14) -0.0123(15)
C4 0.0643(16) 0.0279(11) 0.0406(12) -0.0151(9) 0.0040(11) -0.0086(10)
C5 0.0624(16) 0.0257(11) 0.0446(13) -0.0121(9) -0.0122(11) -0.0048(10)
C6 0.0470(14) 0.0280(11) 0.0525(14) -0.0148(10) -0.0023(11) -0.0067(9)
C7 0.0543(15) 0.0255(10) 0.0416(12) -0.0139(9) 0.0032(10) -0.0061(9)
C8 0.0560(15) 0.0256(10) 0.0424(12) -0.0139(9) -0.0077(11) -0.0039(9)
C9 0.0687(17) 0.0376(12) 0.0468(14) -0.0154(11) 0.0079(12) -0.0102(11)
C10 0.0532(16) 0.0587(16) 0.0818(19) -0.0231(14) -0.0012(14) -0.0013(12)
C11 0.0593(16) 0.0450(14) 0.0683(16) -0.0271(12) 0.0061(13) -0.0050(11)
C12 0.0813(19) 0.0383(13) 0.0576(15) -0.0124(11) -0.0271(14) -0.0070(12)
C13 0.0471(14) 0.0421(13) 0.0395(13) -0.0083(10) 0.0029(10) -0.0017(10)
C14 0.0402(13) 0.0449(13) 0.0430(13) -0.0156(10) 0.0032(10) -0.0003(10)
C15 0.0655(17) 0.0488(14) 0.0445(14) -0.0161(11) -0.0004(12) 0.0018(12)
C16 0.0741(19) 0.0498(15) 0.0675(18) -0.0200(13) 0.0007(14) 0.0025(13)
C17 0.0635(18) 0.087(2) 0.0516(15) -0.0364(16) 0.0045(13) -0.0024(15)
C18 0.0594(16) 0.0602(16) 0.0423(14) -0.0173(12) 0.0059(11) -0.0012(12)
C19 0.0493(15) 0.0533(15) 0.0489(14) -0.0139(12) 0.0043(11) 0.0002(12)
C20 0.0476(15) 0.0522(14) 0.0446(13) -0.0111(11) 0.0019(11) -0.0066(11)
C21 0.0485(15) 0.0572(16) 0.0785(18) -0.0221(14) -0.0006(13) -0.0097(13)
C22 0.068(2) 0.0551(17) 0.086(2) -0.0230(15) -0.0003(15) -0.0093(14)
C23 0.0501(18) 0.089(2) 0.093(2) -0.0210(18) -0.0010(16) -0.0271(17)
C24 0.0482(17) 0.0722(19) 0.085(2) -0.0184(16) 0.0041(14) -0.0055(14)
C25 0.0597(16) 0.0395(13) 0.0497(14) -0.0150(11) -0.0107(12) -0.0040(11)
C26 0.0458(14) 0.0432(13) 0.0452(13) -0.0116(11) -0.0072(10) -0.0021(10)
C27 0.097(2) 0.0535(16) 0.0452(15) -0.0136(12) -0.0081(14) 0.0039(14)
C28 0.113(3) 0.0614(19) 0.0464(16) -0.0022(14) -0.0023(16) 0.0026(17)
C29 0.0676(18) 0.0464(15) 0.0693(18) -0.0163(13) 0.0040(14) 0.0041(12)
C30 0.0581(16) 0.0446(14) 0.0471(14) -0.0096(11) 0.0017(11) 0.0013(11)
N1 0.0780(14) 0.0328(10) 0.0466(12) -0.0127(9) -0.0185(10) -0.0011(9)
N2 0.0689(13) 0.0368(10) 0.0408(11) -0.0141(8) 0.0147(10) -0.0123(9)
N3 0.0472(12) 0.0441(11) 0.0681(13) -0.0271(10) 0.0091(10) -0.0049(9)
N4 0.0834(17) 0.0472(13) 0.0595(15) -0.0034(11) -0.0006(12) 0.0046(11)
N5 0.0677(15) 0.0657(15) 0.0753(16) -0.0376(13) 0.0037(12) 0.0000(12)
N6 0.0679(17) 0.0698(16) 0.0785(17) -0.0194(13) -0.0029(13) -0.0229(14)
O1 0.0799(13) 0.0517(10) 0.0524(10) -0.0106(8) 0.0205(9) -0.0163(9)
O2 0.0624(12) 0.0689(12) 0.0857(13) -0.0337(10) 0.0220(10) 0.0000(9)
O3 0.1149(16) 0.0509(10) 0.0518(10) -0.0208(9) -0.0207(10) -0.0062(10)
Cl1 0.0648(4) 0.0434(3) 0.0697(4) -0.0246(3) 0.0046(3) -0.0020(3)
C31 0.0487(14) 0.0507(14) 0.0492(14) -0.0190(11) -0.0088(11) 0.0009(11)
C32 0.0635(17) 0.0694(17) 0.0496(15) -0.0120(13) -0.0018(13) -0.0086(13)
C33 0.074(2) 0.083(2) 0.0554(16) -0.0170(14) -0.0040(14) 0.0035(16)
C34 0.0700(17) 0.0416(13) 0.0533(14) -0.0196(11) -0.0039(12) 0.0067(12)
C35 0.0727(19) 0.0633(18) 0.0768(19) -0.0243(15) -0.0010(15) 0.0172(14)
C36 0.099(2) 0.0684(19) 0.079(2) -0.0239(16) 0.0025(18) 0.0258(17)
C37 0.0427(13) 0.0473(13) 0.0539(14) -0.0175(11) -0.0087(11) -0.0035(10)
C38 0.0493(15) 0.0512(15) 0.0868(19) -0.0282(14) -0.0081(13) 0.0036(12)
C39 0.0527(16) 0.0675(17) 0.0658(17) -0.0123(14) -0.0079(13) 0.0099(13)
C40 0.0473(14) 0.0454(13) 0.0572(15) -0.0093(11) -0.0013(11) -0.0036(11)
C41 0.0698(18) 0.0568(16) 0.0549(16) -0.0085(12) 0.0028(13) 0.0029(13)
C42 0.0637(19) 0.102(2) 0.0646(19) 0.0071(17) 0.0047(15) 0.0041(17)
C43 0.082(2) 0.131(3) 0.072(2) 0.004(2) 0.0100(18) 0.001(2)
C44 0.088(2) 0.120(3) 0.075(2) -0.019(2) -0.0252(18) 0.013(2)
C45 0.103(3) 0.094(3) 0.173(4) -0.043(3) 0.005(3) 0.027(2)
C46 0.0641(19) 0.085(2) 0.095(2) -0.0099(18) 0.0117(17) 0.0079(16)
N7 0.0457(11) 0.0367(10) 0.0483(11) -0.0147(8) -0.0040(9) 0.0001(8)
O4 0.0888(17) 0.0586(13) 0.0807(14) -0.0368(11) -0.0207(12) 0.0030(11)
O5 0.0645(14) 0.0898(16) 0.0808(17) -0.0004(14) -0.0023(13) 0.0107(12)
O6 0.0950(18) 0.0829(16) 0.0867(16) -0.0165(13) -0.0168(14) -0.0272(14)

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C8 1.513(3) . ?
C2 C8 1.387(3) . ?
C2 C4 1.399(3) . ?
C2 C11 1.504(3) . ?
C3 C4 1.510(3) . ?
C4 C5 1.397(3) . ?
C5 C6 1.395(3) . ?
C5 C12 1.507(3) . ?
C6 C7 1.388(3) . ?
C6 C10 1.504(3) . ?
C7 C8 1.393(3) . ?
C7 C9 1.500(3) . ?
C9 N2 1.456(3) . ?
C11 N3 1.458(3) . ?
C12 N1 1.459(3) . ?
C13 O1 1.229(3) . ?
C13 N2 1.321(3) . ?
C13 C14 1.497(3) . ?
C14 C15 1.374(3) . ?
C14 C18 1.373(3) . ?
C15 C16 1.375(3) . ?
C16 N5 1.324(3) . ?
C17 N5 1.324(3) . ?
C17 C18 1.371(4) . ?
C19 O2 1.222(3) . ?
C19 N3 1.337(3) . ?
C19 C20 1.497(3) . ?
C20 C21 1.371(3) . ?
C20 C24 1.381(3) . ?
C21 C22 1.376(4) . ?
C22 N6 1.312(3) . ?
C23 N6 1.321(4) . ?
C23 C24 1.367(4) . ?
C25 O3 1.229(3) . ?
C25 N1 1.334(3) . ?
C25 C26 1.498(3) . ?
C26 C27 1.368(3) . ?
C26 C30 1.375(3) . ?
C27 C28 1.378(4) . ?
C28 N4 1.311(4) . ?
C29 N4 1.319(3) . ?
C29 C30 1.377(3) . ?
C31 C32 1.507(3) . ?
C31 N7 1.506(3) . ?
C32 C33 1.519(4) . ?
C33 C44 1.494(4) . ?
C34 C35 1.488(4) . ?
C34 N7 1.520(3) . ?
C35 C36 1.551(4) . ?
C36 C45 1.464(4) . ?
C37 C38 1.501(3) . ?
C37 N7 1.513(3) . ?
C38 C39 1.523(3) . ?
C39 C46 1.479(4) . ?
C40 C41 1.493(3) . ?
C40 N7 1.515(3) . ?
C41 C42 1.531(4) . ?
C42 C43 1.460(4) . ?

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
C8 C2 C4 120.0(2) . . ?
C8 C2 C11 119.9(2) . . ?
C4 C2 C11 120.0(2) . . ?
C5 C4 C2 119.7(2) . . ?
C5 C4 C3 120.4(2) . . ?
C2 C4 C3 119.9(2) . . ?
C6 C5 C4 120.1(2) . . ?
C6 C5 C12 120.5(2) . . ?
C4 C5 C12 119.4(2) . . ?
C7 C6 C5 119.8(2) . . ?
C7 C6 C10 119.3(2) . . ?
C5 C6 C10 120.9(2) . . ?
C6 C7 C8 120.29(19) . . ?
C6 C7 C9 120.0(2) . . ?
C8 C7 C9 119.6(2) . . ?
C2 C8 C7 120.1(2) . . ?
C2 C8 C1 120.0(2) . . ?
C7 C8 C1 119.9(2) . . ?
N2 C9 C7 110.80(17) . . ?
N3 C11 C2 109.66(18) . . ?
N1 C12 C5 112.77(18) . . ?
O1 C13 N2 121.7(2) . . ?
O1 C13 C14 120.9(2) . . ?
N2 C13 C14 117.40(19) . . ?
C15 C14 C18 117.1(2) . . ?
C15 C14 C13 124.2(2) . . ?
C18 C14 C13 118.7(2) . . ?
C14 C15 C16 119.0(2) . . ?
N5 C16 C15 124.3(3) . . ?
N5 C17 C18 123.8(2) . . ?
C17 C18 C14 119.8(2) . . ?
O2 C19 N3 121.9(2) . . ?
O2 C19 C20 120.6(2) . . ?
N3 C19 C20 117.5(2) . . ?
C21 C20 C24 116.7(2) . . ?
C21 C20 C19 125.1(2) . . ?
C24 C20 C19 118.1(2) . . ?
C20 C21 C22 119.2(3) . . ?
N6 C22 C21 124.5(3) . . ?
N6 C23 C24 124.1(3) . . ?
C23 C24 C20 119.4(3) . . ?
O3 C25 N1 122.0(2) . . ?
O3 C25 C26 120.0(2) . . ?
N1 C25 C26 117.9(2) . . ?
C27 C26 C30 117.3(2) . . ?
C27 C26 C25 118.4(2) . . ?
C30 C26 C25 124.3(2) . . ?
C26 C27 C28 118.7(3) . . ?
N4 C28 C27 124.9(3) . . ?
N4 C29 C30 123.9(3) . . ?
C29 C30 C26 119.3(2) . . ?
C25 N1 C12 120.38(19) . . ?
C13 N2 C9 121.22(19) . . ?
C19 N3 C11 120.4(2) . . ?
C28 N4 C29 115.9(2) . . ?
C17 N5 C16 116.0(2) . . ?
C22 N6 C23 116.0(2) . . ?
C32 C31 N7 115.23(19) . . ?
C31 C32 C33 111.0(2) . . ?
C44 C33 C32 113.9(3) . . ?
C35 C34 N7 117.6(2) . . ?
C34 C35 C36 108.4(2) . . ?
C45 C36 C35 113.4(3) . . ?
C38 C37 N7 116.61(18) . . ?
C37 C38 C39 110.9(2) . . ?
C46 C39 C38 115.9(2) . . ?
C41 C40 N7 116.5(2) . . ?
C40 C41 C42 109.4(2) . . ?
C43 C42 C41 111.8(3) . . ?
C31 N7 C37 111.44(17) . . ?
C31 N7 C40 105.79(17) . . ?
C37 N7 C40 111.68(17) . . ?
C31 N7 C34 111.36(17) . . ?
C37 N7 C34 105.37(17) . . ?
C40 N7 C34 111.32(18) . . ?

_diffrn_measured_fraction_theta_max 0.988
_diffrn_reflns_theta_full        26.54
_diffrn_measured_fraction_theta_full 0.988
_refine_diff_density_max         0.388
_refine_diff_density_min         -0.226
_refine_diff_density_rms         0.040
_database_code_depnum_ccdc_archive 'CCDC 933029'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_Complex-3
#TrackingRef 'CIF.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C92 H132 F6 N14 O12 Si'
_chemical_formula_weight         1768.21

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'
Si Si 0.0817 0.0704 '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                   12.483(2)
_cell_length_b                   12.508(3)
_cell_length_c                   16.245(3)
_cell_angle_alpha                104.033(4)
_cell_angle_beta                 91.958(5)
_cell_angle_gamma                101.757(5)
_cell_volume                     2399.6(8)
_cell_formula_units_Z            1
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    5668
_cell_measurement_theta_min      2.21
_cell_measurement_theta_max      25.18

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            COLORLESS
_exptl_crystal_size_max          1.00
_exptl_crystal_size_mid          0.80
_exptl_crystal_size_min          0.60
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.224
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             946
_exptl_absorpt_coefficient_mu    0.101
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.9057
_exptl_absorpt_correction_T_max  0.9419
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      150(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            23389
_diffrn_reflns_av_R_equivalents  0.0435
_diffrn_reflns_av_sigmaI/netI    0.0542
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.67
_diffrn_reflns_theta_max         25.36
_reflns_number_total             8704
_reflns_number_gt                5970
_reflns_threshold_expression     >2sigma(I)

_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-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'MERCURY 2.3'
_computing_publication_material  'ORTEP 3V.2'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.5000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8704
_refine_ls_number_parameters     572
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0955
_refine_ls_R_factor_gt           0.0666
_refine_ls_wR_factor_ref         0.2119
_refine_ls_wR_factor_gt          0.1919
_refine_ls_goodness_of_fit_ref   1.212
_refine_ls_restrained_S_all      1.212
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C4 C 0.1214(2) 0.9222(2) 0.94631(17) 0.0278(6) Uani 1 1 d . . .
C6 C 0.1032(2) 0.8065(2) 0.94207(16) 0.0265(6) Uani 1 1 d . . .
C5 C 0.1478(2) 1.0027(2) 1.02494(19) 0.0308(6) Uani 1 1 d . . .
C7 C 0.1047(2) 0.7719(2) 1.01839(16) 0.0259(6) Uani 1 1 d . . .
C10 C 0.1978(2) 0.5555(2) 1.09264(17) 0.0287(6) Uani 1 1 d . . .
C2 C 0.1260(2) 0.8514(2) 1.09765(17) 0.0283(6) Uani 1 1 d . . .
C11 C 0.3074(2) 0.5267(2) 1.10605(17) 0.0321(6) Uani 1 1 d . . .
C3 C 0.1478(2) 0.9673(2) 1.10017(17) 0.0289(6) Uani 1 1 d . . .
C9 C 0.0872(2) 0.6482(2) 1.01603(18) 0.0304(6) Uani 1 1 d . . .
H9A H 0.0347 0.6308 1.0562 0.036 Uiso 1 1 calc R . .
H9B H 0.0567 0.6033 0.9596 0.036 Uiso 1 1 calc R . .
C1 C 0.1268(2) 0.8162(3) 1.18058(17) 0.0380(7) Uani 1 1 d . . .
H1A H 0.0668 0.8371 1.2113 0.057 Uiso 1 1 calc R . .
H1B H 0.1949 0.8533 1.2143 0.057 Uiso 1 1 calc R . .
H1C H 0.1193 0.7359 1.1686 0.057 Uiso 1 1 calc R . .
C24 C 0.1113(2) 0.9630(3) 0.86624(19) 0.0364(7) Uani 1 1 d . . .
H24A H 0.0623 0.9045 0.8231 0.044 Uiso 1 1 calc R . .
H24B H 0.0795 1.0291 0.8789 0.044 Uiso 1 1 calc R . .
C16 C 0.1721(2) 1.0531(2) 1.18552(19) 0.0376(7) Uani 1 1 d . . .
H16A H 0.1429 1.1184 1.1826 0.045 Uiso 1 1 calc R . .
H16B H 0.1358 1.0205 1.2284 0.045 Uiso 1 1 calc R . .
C17 C 0.3273(2) 1.1474(2) 1.28957(19) 0.0353(7) Uani 1 1 d . . .
C15 C 0.3092(3) 0.4295(3) 1.1320(2) 0.0426(7) Uani 1 1 d . . .
H15 H 0.2444 0.3856 1.1430 0.051 Uiso 1 1 calc R . .
C18 C 0.4506(2) 1.1832(2) 1.31047(19) 0.0345(7) Uani 1 1 d . . .
C12 C 0.4080(2) 0.5909(3) 1.09354(19) 0.0411(7) Uani 1 1 d . . .
H12 H 0.4117 0.6575 1.0768 0.049 Uiso 1 1 calc R . .
C8 C 0.0839(3) 0.7195(2) 0.85741(18) 0.0385(7) Uani 1 1 d . . .
H8A H 0.0093 0.6773 0.8498 0.058 Uiso 1 1 calc R . .
H8B H 0.1328 0.6692 0.8562 0.058 Uiso 1 1 calc R . .
H8C H 0.0973 0.7568 0.8124 0.058 Uiso 1 1 calc R . .
C25 C 0.2248(3) 1.0303(2) 0.7629(2) 0.0400(7) Uani 1 1 d . . .
C22 C 0.5246(2) 1.1939(2) 1.2499(2) 0.0396(7) Uani 1 1 d . . .
H22 H 0.4998 1.1774 1.1926 0.048 Uiso 1 1 calc R . .
C13 C 0.5026(3) 0.5524(3) 1.1069(2) 0.0516(9) Uani 1 1 d . . .
H13 H 0.5694 0.5962 1.0994 0.062 Uiso 1 1 calc R . .
C20 C 0.4919(3) 1.2082(3) 1.3946(2) 0.0479(8) Uani 1 1 d . . .
H20 H 0.4449 1.2031 1.4374 0.057 Uiso 1 1 calc R . .
C23 C 0.1791(3) 1.1272(2) 1.0284(2) 0.0453(8) Uani 1 1 d . . .
H23A H 0.2183 1.1373 0.9800 0.068 Uiso 1 1 calc R . .
H23B H 0.2250 1.1667 1.0798 0.068 Uiso 1 1 calc R . .
H23C H 0.1139 1.1566 1.0275 0.068 Uiso 1 1 calc R . .
C21 C 0.6362(3) 1.2296(3) 1.2756(2) 0.0481(8) Uani 1 1 d . . .
H21 H 0.6848 1.2378 1.2343 0.058 Uiso 1 1 calc R . .
C26 C 0.3374(4) 1.0566(3) 0.7329(3) 0.0613(11) Uani 1 1 d . . .
C19 C 0.6051(3) 1.2412(3) 1.4141(2) 0.0584(10) Uani 1 1 d . . .
H19 H 0.6320 1.2559 1.4708 0.070 Uiso 1 1 calc R . .
C14 C 0.4075(3) 0.3980(3) 1.1415(2) 0.0536(9) Uani 1 1 d . . .
H14 H 0.4061 0.3310 1.1572 0.064 Uiso 1 1 calc R . .
C29 C 0.3452(5) 1.0431(3) 0.6460(3) 0.108(2) Uani 1 1 d . . .
H29 H 0.2829 1.0223 0.6079 0.130 Uiso 1 1 calc R . .
C27 C 0.5333(5) 1.1093(4) 0.7499(7) 0.155(4) Uani 1 1 d . . .
H27 H 0.5972 1.1340 0.7865 0.186 Uiso 1 1 calc R . .
C28 C 0.4341(3) 1.0914(3) 0.7872(4) 0.0844(16) Uani 1 1 d . . .
H28 H 0.4325 1.1022 0.8458 0.101 Uiso 1 1 calc R . .
C30 C 0.4515(10) 1.0623(6) 0.6180(6) 0.186(6) Uani 1 1 d . . .
H30 H 0.4571 1.0518 0.5598 0.224 Uiso 1 1 calc R . .
O1 O 0.11998(16) 0.51992(17) 1.13125(13) 0.0388(5) Uani 1 1 d . . .
O2 O 0.26481(18) 1.1726(2) 1.34571(14) 0.0503(6) Uani 1 1 d . . .
O3 O 0.1434(2) 1.04373(19) 0.72398(14) 0.0518(6) Uani 1 1 d . . .
N2 N 0.6773(2) 1.2529(2) 1.3569(2) 0.0558(8) Uani 1 1 d . . .
N1 N 0.5044(2) 0.4575(3) 1.12969(18) 0.0548(8) Uani 1 1 d . . .
N3 N 0.19517(19) 0.36841(19) 0.60873(14) 0.0315(5) Uani 1 1 d . . .
C33 C 0.1723(3) 0.3995(2) 0.85091(17) 0.0365(7) Uani 1 1 d . . .
H33A H 0.1004 0.4176 0.8496 0.044 Uiso 1 1 calc R . .
H33B H 0.2263 0.4692 0.8740 0.044 Uiso 1 1 calc R . .
C31 C 0.1799(2) 0.4189(2) 0.70138(17) 0.0344(7) Uani 1 1 d . . .
H31A H 0.2313 0.4913 0.7209 0.041 Uiso 1 1 calc R . .
H31B H 0.1064 0.4329 0.7048 0.041 Uiso 1 1 calc R . .
C35 C 0.3130(2) 0.3544(2) 0.59903(19) 0.0353(7) Uani 1 1 d . . .
H35A H 0.3202 0.3223 0.5393 0.042 Uiso 1 1 calc R . .
H35B H 0.3268 0.3008 0.6301 0.042 Uiso 1 1 calc R . .
C39 C 0.1197(2) 0.2508(2) 0.57612(18) 0.0350(7) Uani 1 1 d . . .
H39A H 0.1293 0.2225 0.5163 0.042 Uiso 1 1 calc R . .
H39B H 0.1434 0.2006 0.6064 0.042 Uiso 1 1 calc R . .
C43 C 0.1673(2) 0.4481(3) 0.55787(18) 0.0355(7) Uani 1 1 d . . .
H43A H 0.0906 0.4509 0.5626 0.043 Uiso 1 1 calc R . .
H43B H 0.2106 0.5233 0.5839 0.043 Uiso 1 1 calc R . .
C34 C 0.1753(3) 0.3204(3) 0.90817(18) 0.0391(7) Uani 1 1 d . . .
H34A H 0.1220 0.2512 0.8853 0.059 Uiso 1 1 calc R . .
H34B H 0.1585 0.3554 0.9642 0.059 Uiso 1 1 calc R . .
H34C H 0.2472 0.3045 0.9112 0.059 Uiso 1 1 calc R . .
C32 C 0.1961(3) 0.3467(2) 0.76107(17) 0.0362(7) Uani 1 1 d . . .
H32A H 0.2712 0.3369 0.7616 0.043 Uiso 1 1 calc R . .
H32B H 0.1478 0.2726 0.7405 0.043 Uiso 1 1 calc R . .
C44 C 0.1862(3) 0.4181(3) 0.46403(18) 0.0408(7) Uani 1 1 d . . .
H44A H 0.2631 0.4173 0.4581 0.049 Uiso 1 1 calc R . .
H44B H 0.1432 0.3430 0.4369 0.049 Uiso 1 1 calc R . .
C40 C -0.0024(3) 0.2449(3) 0.5853(2) 0.0445(8) Uani 1 1 d . . .
H40A H -0.0123 0.2826 0.6433 0.053 Uiso 1 1 calc R . .
H40B H -0.0302 0.2843 0.5476 0.053 Uiso 1 1 calc R . .
C36 C 0.4009(2) 0.4632(3) 0.6303(2) 0.0425(7) Uani 1 1 d . . .
H36A H 0.4010 0.4903 0.6915 0.051 Uiso 1 1 calc R . .
H36B H 0.3828 0.5203 0.6045 0.051 Uiso 1 1 calc R . .
C37 C 0.5159(3) 0.4464(3) 0.6085(2) 0.0468(8) Uani 1 1 d . . .
H37A H 0.5157 0.4208 0.5472 0.056 Uiso 1 1 calc R . .
H37B H 0.5676 0.5186 0.6271 0.056 Uiso 1 1 calc R . .
C38 C 0.5549(3) 0.3626(3) 0.6488(2) 0.0558(9) Uani 1 1 d . . .
H38A H 0.5486 0.3832 0.7090 0.084 Uiso 1 1 calc R . .
H38B H 0.6302 0.3630 0.6385 0.084 Uiso 1 1 calc R . .
H38C H 0.5106 0.2884 0.6244 0.084 Uiso 1 1 calc R . .
C41 C -0.0673(3) 0.1238(3) 0.5642(2) 0.0509(9) Uani 1 1 d . . .
H41A H -0.0400 0.0850 0.6026 0.061 Uiso 1 1 calc R . .
H41B H -0.0559 0.0860 0.5067 0.061 Uiso 1 1 calc R . .
C45 C 0.1539(3) 0.5024(3) 0.4201(2) 0.0538(9) Uani 1 1 d . . .
H45A H 0.0808 0.5117 0.4338 0.065 Uiso 1 1 calc R . .
H45B H 0.2042 0.5750 0.4418 0.065 Uiso 1 1 calc R . .
C42 C -0.1893(3) 0.1158(4) 0.5715(3) 0.0704(12) Uani 1 1 d . . .
H42A H -0.2009 0.1554 0.6278 0.106 Uiso 1 1 calc R . .
H42B H -0.2263 0.0379 0.5607 0.106 Uiso 1 1 calc R . .
H42C H -0.2179 0.1491 0.5305 0.106 Uiso 1 1 calc R . .
N5 N 0.19028(18) 0.61803(18) 1.03738(14) 0.0293(5) Uani 1 1 d . . .
H5 H 0.2479 0.6413 1.0136 0.035 Uiso 1 1 calc R . .
N4 N 0.29053(18) 1.0890(2) 1.21042(15) 0.0354(6) Uani 1 1 d . . .
H4 H 0.3364 1.0722 1.1737 0.043 Uiso 1 1 calc R . .
N6 N 0.21825(19) 0.9914(2) 0.83278(15) 0.0357(6) Uani 1 1 d . . .
H6 H 0.2766 0.9832 0.8580 0.043 Uiso 1 1 calc R . .
Si1 Si 0.5000 0.0000 1.0000 0.0593(4) Uani 1 2 d S . .
F1 F 0.38780(15) -0.06258(19) 0.92595(12) 0.0623(6) Uani 1 1 d . . .
F2 F 0.41789(16) -0.0024(3) 1.07961(14) 0.0899(9) Uani 1 1 d . . .
F3 F 0.4804(2) 0.1295(2) 1.00349(17) 0.0904(8) Uani 1 1 d . . .
C46 C 0.1553(3) 0.4661(4) 0.3250(2) 0.0765(13) Uani 1 1 d . . .
H46A H 0.2262 0.4523 0.3112 0.115 Uiso 1 1 calc R . .
H46B H 0.1403 0.5246 0.3005 0.115 Uiso 1 1 calc R . .
H46C H 0.1002 0.3982 0.3026 0.115 Uiso 1 1 calc R . .
N7 N 0.5445(7) 1.0945(6) 0.6691(9) 0.219(7) Uani 1 1 d . . .
O5 O 0.34088(19) 0.6871(2) 0.92006(17) 0.0582(7) Uani 1 1 d . . .
O4 O 0.03164(19) 0.1379(2) 0.36101(15) 0.0548(6) Uani 1 1 d . . .
O6 O 0.9127(2) 0.3128(2) 0.3931(2) 0.0730(8) Uani 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C4 0.0148(12) 0.0326(15) 0.0390(16) 0.0150(12) 0.0013(11) 0.0050(11)
C6 0.0189(13) 0.0303(14) 0.0314(14) 0.0100(11) 0.0021(11) 0.0053(11)
C5 0.0178(13) 0.0271(14) 0.0499(18) 0.0122(13) 0.0050(12) 0.0073(11)
C7 0.0196(13) 0.0254(14) 0.0326(15) 0.0075(11) 0.0019(11) 0.0048(10)
C10 0.0289(15) 0.0263(14) 0.0293(14) 0.0066(11) -0.0007(11) 0.0035(11)
C2 0.0185(13) 0.0365(16) 0.0312(15) 0.0098(12) 0.0046(11) 0.0070(11)
C11 0.0324(15) 0.0341(16) 0.0280(14) 0.0049(12) -0.0004(12) 0.0077(12)
C3 0.0170(13) 0.0305(15) 0.0372(15) 0.0035(12) 0.0028(11) 0.0067(11)
C9 0.0274(14) 0.0299(15) 0.0338(15) 0.0105(12) 0.0025(12) 0.0034(11)
C1 0.0369(16) 0.0478(18) 0.0294(15) 0.0102(13) 0.0033(12) 0.0089(14)
C24 0.0230(14) 0.0443(18) 0.0461(18) 0.0228(14) -0.0005(12) 0.0034(12)
C16 0.0224(14) 0.0359(16) 0.0465(18) -0.0030(13) 0.0027(12) 0.0043(12)
C17 0.0324(16) 0.0288(15) 0.0421(17) 0.0025(13) 0.0016(13) 0.0093(12)
C15 0.0374(17) 0.0395(18) 0.0508(19) 0.0138(15) -0.0049(14) 0.0069(14)
C18 0.0323(15) 0.0263(15) 0.0421(17) 0.0015(12) -0.0037(13) 0.0097(12)
C12 0.0334(17) 0.0497(19) 0.0400(17) 0.0136(14) 0.0013(13) 0.0062(14)
C8 0.0411(17) 0.0392(17) 0.0331(16) 0.0101(13) 0.0020(13) 0.0033(13)
C25 0.050(2) 0.0276(16) 0.0409(17) 0.0083(13) 0.0086(15) 0.0044(14)
C22 0.0321(16) 0.0338(16) 0.0495(19) 0.0063(14) -0.0023(14) 0.0054(13)
C13 0.0305(17) 0.074(3) 0.050(2) 0.0181(18) 0.0036(15) 0.0093(16)
C20 0.0446(19) 0.0480(19) 0.0471(19) 0.0022(15) -0.0037(15) 0.0144(15)
C23 0.0395(18) 0.0294(16) 0.068(2) 0.0142(15) 0.0068(16) 0.0077(13)
C21 0.0326(17) 0.0347(17) 0.071(2) 0.0021(16) 0.0016(16) 0.0071(13)
C26 0.080(3) 0.0287(18) 0.089(3) 0.0275(18) 0.056(2) 0.0220(18)
C19 0.047(2) 0.058(2) 0.061(2) -0.0023(18) -0.0202(19) 0.0160(17)
C14 0.051(2) 0.050(2) 0.064(2) 0.0153(17) -0.0050(17) 0.0199(17)
C29 0.201(6) 0.043(2) 0.099(4) 0.030(2) 0.104(4) 0.041(3)
C27 0.085(4) 0.067(3) 0.365(12) 0.113(6) 0.133(6) 0.046(3)
C28 0.048(2) 0.047(2) 0.179(5) 0.057(3) 0.055(3) 0.0196(19)
C30 0.330(14) 0.070(4) 0.216(9) 0.076(5) 0.239(11) 0.090(7)
O1 0.0312(11) 0.0447(12) 0.0451(12) 0.0236(10) 0.0034(9) 0.0039(9)
O2 0.0376(12) 0.0590(14) 0.0468(13) -0.0056(11) 0.0051(10) 0.0163(11)
O3 0.0709(17) 0.0437(13) 0.0429(13) 0.0183(11) -0.0034(12) 0.0097(12)
N2 0.0346(16) 0.0436(17) 0.079(2) -0.0052(15) -0.0130(16) 0.0124(13)
N1 0.0424(17) 0.072(2) 0.0549(18) 0.0147(16) -0.0007(13) 0.0268(15)
N3 0.0341(13) 0.0351(13) 0.0299(12) 0.0109(10) 0.0053(10) 0.0147(10)
C33 0.0450(18) 0.0342(16) 0.0290(15) 0.0077(12) 0.0071(13) 0.0054(13)
C31 0.0403(17) 0.0335(16) 0.0307(15) 0.0072(12) 0.0094(13) 0.0111(13)
C35 0.0355(16) 0.0400(17) 0.0340(15) 0.0095(13) 0.0050(12) 0.0165(13)
C39 0.0396(17) 0.0312(15) 0.0328(15) 0.0055(12) 0.0040(13) 0.0073(13)
C43 0.0352(16) 0.0405(17) 0.0388(16) 0.0184(13) 0.0071(13) 0.0155(13)
C34 0.0383(17) 0.0443(18) 0.0329(16) 0.0113(13) 0.0029(13) 0.0034(14)
C32 0.0454(18) 0.0343(16) 0.0311(15) 0.0095(12) 0.0058(13) 0.0119(13)
C44 0.0374(17) 0.054(2) 0.0328(16) 0.0148(14) 0.0021(13) 0.0098(14)
C40 0.0398(18) 0.050(2) 0.0432(18) 0.0103(15) -0.0003(14) 0.0120(15)
C36 0.0400(18) 0.0422(18) 0.0478(18) 0.0132(15) 0.0017(14) 0.0128(14)
C37 0.0400(18) 0.052(2) 0.051(2) 0.0178(16) 0.0048(15) 0.0098(15)
C38 0.044(2) 0.059(2) 0.069(2) 0.0218(19) 0.0008(17) 0.0158(17)
C41 0.048(2) 0.057(2) 0.048(2) 0.0191(16) 0.0087(16) 0.0064(16)
C45 0.0415(19) 0.083(3) 0.048(2) 0.0382(19) 0.0046(15) 0.0141(18)
C42 0.044(2) 0.095(3) 0.068(3) 0.027(2) 0.0040(19) -0.003(2)
N5 0.0278(12) 0.0276(12) 0.0366(13) 0.0138(10) 0.0075(10) 0.0077(10)
N4 0.0240(12) 0.0373(14) 0.0391(14) -0.0006(11) 0.0033(10) 0.0056(10)
N6 0.0260(12) 0.0412(14) 0.0441(15) 0.0205(12) 0.0044(10) 0.0051(10)
Si1 0.0357(7) 0.0800(11) 0.0534(9) -0.0044(7) 0.0011(6) 0.0184(7)
F1 0.0331(10) 0.1035(17) 0.0486(11) 0.0078(11) 0.0003(8) 0.0256(10)
F2 0.0327(11) 0.156(2) 0.0534(13) -0.0100(14) 0.0059(10) 0.0020(13)
F3 0.0748(17) 0.0862(18) 0.1008(19) -0.0016(15) -0.0099(14) 0.0297(14)
C46 0.067(3) 0.115(4) 0.046(2) 0.042(2) -0.0096(19) -0.007(2)
N7 0.206(8) 0.082(4) 0.455(17) 0.146(7) 0.267(11) 0.093(5)
O5 0.0461(14) 0.0570(15) 0.0878(18) 0.0415(14) 0.0297(13) 0.0169(12)
O4 0.0490(14) 0.0598(15) 0.0514(14) -0.0015(11) 0.0108(11) 0.0198(11)
O6 0.0426(14) 0.0583(16) 0.111(2) 0.0072(15) 0.0013(14) 0.0133(12)

_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
C4 C5 1.402(4) . ?
C4 C6 1.404(4) . ?
C4 C24 1.518(4) . ?
C6 C7 1.409(4) . ?
C6 C8 1.509(4) . ?
C5 C3 1.397(4) . ?
C5 C23 1.513(4) . ?
C7 C2 1.402(4) . ?
C7 C9 1.509(4) . ?
C10 O1 1.240(3) . ?
C10 N5 1.338(3) . ?
C10 C11 1.506(4) . ?
C2 C3 1.410(4) . ?
C2 C1 1.516(4) . ?
C11 C15 1.384(4) . ?
C11 C12 1.397(4) . ?
C3 C16 1.511(4) . ?
C9 N5 1.466(3) . ?
C24 N6 1.467(3) . ?
C16 N4 1.467(4) . ?
C17 O2 1.244(3) . ?
C17 N4 1.328(4) . ?
C17 C18 1.515(4) . ?
C15 C14 1.377(4) . ?
C18 C20 1.382(4) . ?
C18 C22 1.384(4) . ?
C12 C13 1.392(5) . ?
C25 O3 1.239(4) . ?
C25 N6 1.338(4) . ?
C25 C26 1.502(5) . ?
C22 C21 1.389(4) . ?
C13 N1 1.330(4) . ?
C20 C19 1.391(5) . ?
C21 N2 1.342(5) . ?
C26 C29 1.390(6) . ?
C26 C28 1.396(7) . ?
C19 N2 1.329(5) . ?
C14 N1 1.331(5) . ?
C29 C30 1.410(10) . ?
C27 N7 1.298(14) . ?
C27 C28 1.397(6) . ?
C30 N7 1.334(16) . ?
N3 C31 1.519(3) . ?
N3 C43 1.523(3) . ?
N3 C35 1.525(4) . ?
N3 C39 1.535(4) . ?
C33 C32 1.516(4) . ?
C33 C34 1.518(4) . ?
C31 C32 1.511(4) . ?
C35 C36 1.526(4) . ?
C39 C40 1.524(4) . ?
C43 C44 1.518(4) . ?
C44 C45 1.517(4) . ?
C40 C41 1.515(5) . ?
C36 C37 1.534(4) . ?
C37 C38 1.510(5) . ?
C41 C42 1.516(5) . ?
C45 C46 1.503(5) . ?
Si1 F3 1.675(3) 2_657 ?
Si1 F3 1.675(3) . ?
Si1 F2 1.679(2) 2_657 ?
Si1 F2 1.679(2) . ?
Si1 F1 1.7328(19) 2_657 ?
Si1 F1 1.7328(19) . ?

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
C5 C4 C6 120.6(2) . . ?
C5 C4 C24 118.6(2) . . ?
C6 C4 C24 120.8(3) . . ?
C4 C6 C7 119.0(2) . . ?
C4 C6 C8 121.0(2) . . ?
C7 C6 C8 120.0(2) . . ?
C3 C5 C4 119.7(2) . . ?
C3 C5 C23 120.0(3) . . ?
C4 C5 C23 120.3(3) . . ?
C2 C7 C6 120.9(2) . . ?
C2 C7 C9 118.7(2) . . ?
C6 C7 C9 120.3(2) . . ?
O1 C10 N5 123.6(2) . . ?
O1 C10 C11 119.6(2) . . ?
N5 C10 C11 116.8(2) . . ?
C7 C2 C3 119.0(2) . . ?
C7 C2 C1 121.8(2) . . ?
C3 C2 C1 119.1(2) . . ?
C15 C11 C12 117.3(3) . . ?
C15 C11 C10 118.2(3) . . ?
C12 C11 C10 124.5(3) . . ?
C5 C3 C2 120.6(2) . . ?
C5 C3 C16 120.3(3) . . ?
C2 C3 C16 119.1(3) . . ?
N5 C9 C7 111.4(2) . . ?
N6 C24 C4 111.8(2) . . ?
N4 C16 C3 111.4(2) . . ?
O2 C17 N4 122.7(3) . . ?
O2 C17 C18 119.9(3) . . ?
N4 C17 C18 117.4(3) . . ?
C14 C15 C11 119.8(3) . . ?
C20 C18 C22 117.9(3) . . ?
C20 C18 C17 118.6(3) . . ?
C22 C18 C17 123.5(3) . . ?
C13 C12 C11 118.0(3) . . ?
O3 C25 N6 122.8(3) . . ?
O3 C25 C26 121.1(3) . . ?
N6 C25 C26 116.1(3) . . ?
C18 C22 C21 119.3(3) . . ?
N1 C13 C12 124.8(3) . . ?
C18 C20 C19 118.8(3) . . ?
N2 C21 C22 123.3(3) . . ?
C29 C26 C28 118.5(4) . . ?
C29 C26 C25 117.8(5) . . ?
C28 C26 C25 123.7(4) . . ?
N2 C19 C20 124.1(3) . . ?
N1 C14 C15 124.1(3) . . ?
C26 C29 C30 117.4(7) . . ?
N7 C27 C28 126.1(9) . . ?
C26 C28 C27 117.4(6) . . ?
N7 C30 C29 124.6(9) . . ?
C19 N2 C21 116.5(3) . . ?
C13 N1 C14 116.0(3) . . ?
C31 N3 C43 107.3(2) . . ?
C31 N3 C35 110.5(2) . . ?
C43 N3 C35 110.8(2) . . ?
C31 N3 C39 110.6(2) . . ?
C43 N3 C39 110.3(2) . . ?
C35 N3 C39 107.3(2) . . ?
C32 C33 C34 111.3(2) . . ?
C32 C31 N3 114.9(2) . . ?
N3 C35 C36 114.9(2) . . ?
C40 C39 N3 115.7(2) . . ?
C44 C43 N3 115.9(2) . . ?
C31 C32 C33 111.5(2) . . ?
C45 C44 C43 110.9(3) . . ?
C41 C40 C39 111.6(3) . . ?
C35 C36 C37 112.3(3) . . ?
C38 C37 C36 113.8(3) . . ?
C40 C41 C42 112.5(3) . . ?
C46 C45 C44 112.5(3) . . ?
C10 N5 C9 122.2(2) . . ?
C17 N4 C16 120.2(2) . . ?
C25 N6 C24 119.8(3) . . ?
F3 Si1 F3 179.999(1) 2_657 . ?
F3 Si1 F2 87.62(14) 2_657 2_657 ?
F3 Si1 F2 92.38(15) . 2_657 ?
F3 Si1 F2 92.38(15) 2_657 . ?
F3 Si1 F2 87.62(14) . . ?
F2 Si1 F2 180.000(1) 2_657 . ?
F3 Si1 F1 91.86(11) 2_657 2_657 ?
F3 Si1 F1 88.14(11) . 2_657 ?
F2 Si1 F1 90.24(10) 2_657 2_657 ?
F2 Si1 F1 89.76(10) . 2_657 ?
F3 Si1 F1 88.14(11) 2_657 . ?
F3 Si1 F1 91.86(11) . . ?
F2 Si1 F1 89.76(10) 2_657 . ?
F2 Si1 F1 90.24(10) . . ?
F1 Si1 F1 180.00(16) 2_657 . ?
C27 N7 C30 115.9(6) . . ?

_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        25.36
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         0.641
_refine_diff_density_min         -0.858
_refine_diff_density_rms         0.062
#end


_database_code_depnum_ccdc_archive 'CCDC 933030'