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#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
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data_AN065
#TrackingRef '19575_web_deposit_cif_file_0_pascalRetailleau_1366210780.AdelaNano_todeposit.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
7-((E)-2-(8-butoxy-1,1,7,7-tetramethyl-1,2,3,5,6,7-hexahydropyrido[3,2,1-ij]
quinolin-9-yl)vinyl)-3-((E)-4-(dimethylamino)styryl)-5,5-difluoro-10-
(4-iodophenyl)-1,9-dimethyl-5H-dipyrrolo[1,2-c:2',1'-f][1,3,2]diazaborinin-
4-ium-5-uide
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C49 H56 B F2 I N4 O'
_chemical_formula_sum            'C49 H56 B F2 I N4 O'
_chemical_formula_weight         892.69
_chemical_absolute_configuration ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 '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                   12.0355(3)
_cell_length_b                   12.7527(4)
_cell_length_c                   14.7677(10)
_cell_angle_alpha                102.838(7)
_cell_angle_beta                 90.637(6)
_cell_angle_gamma                96.021(7)
_cell_volume                     2196.38(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    4814
_cell_measurement_theta_min      3.1
_cell_measurement_theta_max      68.1

_exptl_crystal_description       'elongated plate'
_exptl_crystal_colour            'dark red'
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.350
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             924
_exptl_absorpt_coefficient_mu    6.117
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_max  0.83
_exptl_absorpt_correction_T_min  0.40
_exptl_absorpt_process_details   'FS_ABSCOR (Rigaku, 2009)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      193(2)
_diffrn_radiation_wavelength     1.54187
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku rapid II RAXIS conversion'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_detector_type            
'RAPID II large area curved imaging plate detector '
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            20810
_diffrn_reflns_av_R_equivalents  0.0627
_diffrn_reflns_av_sigmaI/netI    0.1043
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.07
_diffrn_reflns_theta_max         68.24
_reflns_number_total             7721
_reflns_number_gt                3507
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  
'SHELXL97 (Sheldrick, 2008); CRYSTALBUILDER (Welter, 2006)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'

_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.
The structure contains colvent accessible voids of 53 A³centred
at x=0 y=0.5 z=0.5. Although crystals were obtained in the presence of
dichloromethane and ethanol solvent, no relevant residual density
could be observed and this was confirmed by the SQUEEZE procedure
implemented in the PLATON suite that recovered only four electrons in the
void.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1141P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0013(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         7721
_refine_ls_number_parameters     533
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1356
_refine_ls_R_factor_gt           0.0779
_refine_ls_wR_factor_ref         0.2410
_refine_ls_wR_factor_gt          0.1917
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.025
_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
I1 I 0.09655(4) 0.18745(5) 0.35093(3) 0.1016(4) Uani 1 1 d . . .
F1 F -0.6215(3) -0.1776(3) -0.0488(3) 0.0759(11) Uani 1 1 d . . .
F2 F -0.5158(3) -0.3044(3) -0.0220(3) 0.0814(12) Uani 1 1 d . . .
O1 O -0.9620(4) -0.2575(4) 0.3146(3) 0.0784(14) Uani 1 1 d . . .
N1 N -0.4213(5) -0.1337(4) -0.0373(4) 0.0630(15) Uani 1 1 d . . .
N2 N -0.5273(5) -0.1493(4) 0.1024(4) 0.0610(15) Uani 1 1 d . . .
N3 N -0.6376(6) -0.4595(6) -0.6299(5) 0.106(2) Uani 1 1 d . . .
N4 N -1.2500(6) -0.4018(6) 0.0752(5) 0.088(2) Uani 1 1 d . . .
C1 C -0.3327(6) -0.0690(5) 0.0198(5) 0.064(2) Uani 1 1 d . . .
C2 C -0.2547(6) -0.0264(6) -0.0390(5) 0.0649(19) Uani 1 1 d . . .
C3 C -0.2961(7) -0.0646(6) -0.1277(6) 0.074(2) Uani 1 1 d . . .
H3 H -0.2626 -0.0485 -0.1816 0.089 Uiso 1 1 calc R . .
C4 C -0.3975(6) -0.1326(5) -0.1267(6) 0.065(2) Uani 1 1 d . . .
C5 C -0.6128(6) -0.1690(5) 0.1601(5) 0.066(2) Uani 1 1 d . . .
C6 C -0.5717(6) -0.1239(6) 0.2537(5) 0.074(2) Uani 1 1 d . . .
H6 H -0.6124 -0.1259 0.3081 0.088 Uiso 1 1 calc R . .
C7 C -0.4637(6) -0.0773(6) 0.2518(5) 0.068(2) Uani 1 1 d . . .
C8 C -0.4329(7) -0.0903(6) 0.1568(5) 0.070(2) Uani 1 1 d . . .
C9 C -0.3390(6) -0.0535(6) 0.1150(5) 0.065(2) Uani 1 1 d . . .
C10 C -0.1479(6) 0.0473(6) -0.0103(5) 0.075(2) Uani 1 1 d . . .
H10A H -0.1178 0.0722 -0.0642 0.112 Uiso 1 1 calc R . .
H10B H -0.0932 0.0078 0.0140 0.112 Uiso 1 1 calc R . .
H10C H -0.1632 0.1098 0.0381 0.112 Uiso 1 1 calc R . .
C11 C -0.3938(7) -0.0240(7) 0.3389(5) 0.090(3) Uani 1 1 d . . .
H11A H -0.3889 0.0548 0.3475 0.136 Uiso 1 1 calc R . .
H11B H -0.3186 -0.0471 0.3328 0.136 Uiso 1 1 calc R . .
H11C H -0.4287 -0.0453 0.3927 0.136 Uiso 1 1 calc R . .
C12 C -0.2414(6) 0.0036(6) 0.1734(5) 0.0634(19) Uani 1 1 d . . .
C13 C -0.2323(6) 0.1150(6) 0.2163(5) 0.076(2) Uani 1 1 d . . .
H13 H -0.2928 0.1551 0.2093 0.091 Uiso 1 1 calc R . .
C14 C -0.1404(6) 0.1662(6) 0.2670(5) 0.078(2) Uani 1 1 d . . .
H14 H -0.1370 0.2408 0.2963 0.094 Uiso 1 1 calc R . .
C15 C -0.0516(6) 0.1087(7) 0.2756(5) 0.076(2) Uani 1 1 d . . .
C16 C -0.0525(6) -0.0005(6) 0.2345(5) 0.072(2) Uani 1 1 d . . .
H16 H 0.0099 -0.0385 0.2407 0.086 Uiso 1 1 calc R . .
C17 C -0.1492(6) -0.0521(6) 0.1837(5) 0.073(2) Uani 1 1 d . . .
H17 H -0.1527 -0.1269 0.1553 0.088 Uiso 1 1 calc R . .
C18 C -0.4624(6) -0.1983(6) -0.2043(5) 0.070(2) Uani 1 1 d . . .
H18 H -0.5217 -0.2480 -0.1921 0.084 Uiso 1 1 calc R . .
C19 C -0.4449(5) -0.1944(6) -0.2936(6) 0.072(2) Uani 1 1 d . . .
H19 H -0.3886 -0.1398 -0.3022 0.087 Uiso 1 1 calc R . .
C20 C -0.4981(5) -0.2602(6) -0.3782(6) 0.070(2) Uani 1 1 d . . .
C21 C -0.4653(7) -0.2459(7) -0.4661(6) 0.083(2) Uani 1 1 d . . .
H21 H -0.4094 -0.1884 -0.4687 0.100 Uiso 1 1 calc R . .
C22 C -0.5090(7) -0.3094(7) -0.5471(6) 0.082(2) Uani 1 1 d . . .
H22 H -0.4824 -0.2961 -0.6042 0.099 Uiso 1 1 calc R . .
C23 C -0.5918(7) -0.3934(7) -0.5479(6) 0.085(2) Uani 1 1 d . . .
C24 C -0.6275(7) -0.4082(6) -0.4607(6) 0.093(3) Uani 1 1 d . . .
H24 H -0.6845 -0.4646 -0.4576 0.112 Uiso 1 1 calc R . .
C25 C -0.5803(7) -0.3410(6) -0.3792(6) 0.084(2) Uani 1 1 d . . .
H25 H -0.6072 -0.3526 -0.3215 0.100 Uiso 1 1 calc R . .
C26 C -0.5866(7) -0.4556(8) -0.7160(6) 0.116(3) Uani 1 1 d . . .
H26A H -0.5984 -0.3873 -0.7328 0.175 Uiso 1 1 calc R . .
H26B H -0.6202 -0.5164 -0.7646 0.175 Uiso 1 1 calc R . .
H26C H -0.5063 -0.4603 -0.7097 0.175 Uiso 1 1 calc R . .
C27 C -0.7175(8) -0.5528(7) -0.6271(6) 0.114(3) Uani 1 1 d . . .
H27A H -0.6861 -0.5965 -0.5883 0.170 Uiso 1 1 calc R . .
H27B H -0.7330 -0.5967 -0.6902 0.170 Uiso 1 1 calc R . .
H27C H -0.7870 -0.5280 -0.6008 0.170 Uiso 1 1 calc R . .
C28 C -0.7208(6) -0.2229(6) 0.1280(5) 0.073(2) Uani 1 1 d . . .
H28 H -0.7313 -0.2580 0.0642 0.087 Uiso 1 1 calc R . .
C29 C -0.8072(6) -0.2266(6) 0.1828(5) 0.072(2) Uani 1 1 d . . .
H29 H -0.7930 -0.1950 0.2470 0.087 Uiso 1 1 calc R . .
C30 C -0.9196(6) -0.2733(6) 0.1557(5) 0.0649(19) Uani 1 1 d . . .
C31 C -0.9578(6) -0.3023(5) 0.0628(5) 0.0644(19) Uani 1 1 d . . .
H31 H -0.9061 -0.2932 0.0163 0.077 Uiso 1 1 calc R . .
C32 C -1.0654(6) -0.3429(5) 0.0355(5) 0.067(2) Uani 1 1 d . . .
C33 C -1.1444(6) -0.3603(6) 0.1026(6) 0.071(2) Uani 1 1 d . . .
C34 C -1.1109(7) -0.3285(6) 0.1991(6) 0.081(2) Uani 1 1 d . . .
C35 C -0.9967(7) -0.2904(6) 0.2208(5) 0.076(2) Uani 1 1 d . . .
C36 C -1.1039(7) -0.3685(6) -0.0672(5) 0.074(2) Uani 1 1 d . . .
C37 C -1.1898(7) -0.4691(7) -0.0825(6) 0.100(3) Uani 1 1 d . . .
H37A H -1.2162 -0.4890 -0.1484 0.120 Uiso 1 1 calc R . .
H37B H -1.1537 -0.5303 -0.0688 0.120 Uiso 1 1 calc R . .
C38 C -1.2883(5) -0.4496(7) -0.0215(6) 0.089(3) Uani 1 1 d . . .
H38A H -1.3344 -0.4001 -0.0441 0.107 Uiso 1 1 calc R . .
H38B H -1.3353 -0.5189 -0.0245 0.107 Uiso 1 1 calc R . .
C39 C -1.0082(8) -0.3948(7) -0.1341(6) 0.100(3) Uani 1 1 d . . .
H39A H -1.0392 -0.4221 -0.1976 0.150 Uiso 1 1 calc R . .
H39B H -0.9675 -0.4499 -0.1159 0.150 Uiso 1 1 calc R . .
H39C H -0.9570 -0.3290 -0.1314 0.150 Uiso 1 1 calc R . .
C40 C -1.1542(8) -0.2728(7) -0.0887(6) 0.116(3) Uani 1 1 d . . .
H40A H -1.2189 -0.2580 -0.0501 0.174 Uiso 1 1 calc R . .
H40B H -1.1780 -0.2891 -0.1545 0.174 Uiso 1 1 calc R . .
H40C H -1.0982 -0.2093 -0.0755 0.174 Uiso 1 1 calc R . .
C41 C -1.3388(8) -0.4027(9) 0.1349(7) 0.121(4) Uani 1 1 d . . .
H41A H -1.3541 -0.4758 0.1477 0.145 Uiso 1 1 calc R . .
H41B H -1.4066 -0.3866 0.1044 0.145 Uiso 1 1 calc R . .
C42 C -1.3128(9) -0.3188(9) 0.2273(8) 0.125(4) Uani 1 1 d . . .
H42A H -1.3743 -0.3250 0.2704 0.151 Uiso 1 1 calc R . .
H42B H -1.3058 -0.2448 0.2159 0.151 Uiso 1 1 calc R . .
C43 C -1.1986(8) -0.3409(9) 0.2717(6) 0.101(3) Uani 1 1 d . . .
C44 C -1.2043(11) -0.4520(9) 0.2876(9) 0.190(7) Uani 1 1 d . . .
H44A H -1.2256 -0.5045 0.2293 0.285 Uiso 1 1 calc R . .
H44B H -1.2599 -0.4605 0.3341 0.285 Uiso 1 1 calc R . .
H44C H -1.1309 -0.4645 0.3101 0.285 Uiso 1 1 calc R . .
C45 C -1.1870(8) -0.2545(10) 0.3607(6) 0.138(4) Uani 1 1 d . . .
H45A H -1.1316 -0.2718 0.4027 0.208 Uiso 1 1 calc R . .
H45B H -1.2593 -0.2513 0.3905 0.208 Uiso 1 1 calc R . .
H45C H -1.1625 -0.1843 0.3466 0.208 Uiso 1 1 calc R . .
C46 C -0.9009(7) -0.3295(6) 0.3454(6) 0.093(3) Uani 1 1 d . . .
H46A H -0.8334 -0.3400 0.3082 0.112 Uiso 1 1 calc R . .
H46B H -0.9465 -0.4004 0.3374 0.112 Uiso 1 1 calc R . .
C47 C -0.8666(7) -0.2860(8) 0.4477(6) 0.107(3) Uani 1 1 d . . .
H47A H -0.8331 -0.3432 0.4707 0.128 Uiso 1 1 calc R . .
H47B H -0.9347 -0.2707 0.4830 0.128 Uiso 1 1 calc R . .
C48 C -0.7832(8) -0.1830(10) 0.4684(7) 0.126(4) Uani 1 1 d . . .
H48A H -0.7463 -0.1770 0.5298 0.152 Uiso 1 1 calc R . .
H48B H -0.7246 -0.1923 0.4216 0.152 Uiso 1 1 calc R . .
C49 C -0.8299(10) -0.0777(9) 0.4688(8) 0.154(5) Uani 1 1 d . . .
H49A H -0.8854 -0.0885 0.4176 0.231 Uiso 1 1 calc R . .
H49B H -0.7692 -0.0232 0.4611 0.231 Uiso 1 1 calc R . .
H49C H -0.8654 -0.0529 0.5280 0.231 Uiso 1 1 calc R . .
B1 B -0.5237(7) -0.1923(7) -0.0036(6) 0.068(2) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I1 C15 2.124(7) . ?
F1 B1 1.396(9) . ?
F2 B1 1.408(10) . ?
O1 C46 1.382(8) . ?
O1 C35 1.399(8) . ?
N1 C4 1.357(8) . ?
N1 C1 1.419(7) . ?
N1 B1 1.521(9) . ?
N2 C5 1.381(8) . ?
N2 C8 1.427(8) . ?
N2 B1 1.542(10) . ?
N3 C23 1.384(9) . ?
N3 C26 1.426(10) . ?
N3 C27 1.458(10) . ?
N4 C33 1.346(8) . ?
N4 C41 1.393(10) . ?
N4 C38 1.471(9) . ?
C1 C9 1.380(9) . ?
C1 C2 1.432(9) . ?
C2 C3 1.360(9) . ?
C2 C10 1.508(9) . ?
C3 C4 1.423(9) . ?
C3 H3 0.9500 . ?
C4 C18 1.428(9) . ?
C5 C28 1.428(8) . ?
C5 C6 1.436(9) . ?
C6 C7 1.374(9) . ?
C6 H6 0.9500 . ?
C7 C8 1.434(10) . ?
C7 C11 1.513(9) . ?
C8 C9 1.383(10) . ?
C9 C12 1.475(8) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C17 1.402(9) . ?
C12 C13 1.413(9) . ?
C13 C14 1.350(8) . ?
C13 H13 0.9500 . ?
C14 C15 1.378(9) . ?
C14 H14 0.9500 . ?
C15 C16 1.388(9) . ?
C16 C17 1.397(9) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 C19 1.350(9) . ?
C18 H18 0.9500 . ?
C19 C20 1.441(9) . ?
C19 H19 0.9500 . ?
C20 C25 1.349(9) . ?
C20 C21 1.405(10) . ?
C21 C22 1.352(10) . ?
C21 H21 0.9500 . ?
C22 C23 1.382(10) . ?
C22 H22 0.9500 . ?
C23 C24 1.407(11) . ?
C24 C25 1.389(10) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.329(9) . ?
C28 H28 0.9500 . ?
C29 C30 1.435(9) . ?
C29 H29 0.9500 . ?
C30 C35 1.380(10) . ?
C30 C31 1.397(9) . ?
C31 C32 1.365(8) . ?
C31 H31 0.9500 . ?
C32 C33 1.416(10) . ?
C32 C36 1.535(9) . ?
C33 C34 1.434(10) . ?
C34 C35 1.418(10) . ?
C34 C43 1.534(11) . ?
C36 C40 1.510(10) . ?
C36 C37 1.533(10) . ?
C36 C39 1.541(10) . ?
C37 C38 1.505(10) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C42 1.541(13) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C43 1.594(13) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.482(12) . ?
C43 C45 1.511(12) . ?
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 C47 1.524(10) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 C48 1.538(12) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 C49 1.509(13) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 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
C46 O1 C35 114.0(6) . . ?
C4 N1 C1 107.2(6) . . ?
C4 N1 B1 126.8(6) . . ?
C1 N1 B1 126.0(6) . . ?
C5 N2 C8 109.6(6) . . ?
C5 N2 B1 127.6(6) . . ?
C8 N2 B1 122.5(6) . . ?
C23 N3 C26 120.2(7) . . ?
C23 N3 C27 119.8(8) . . ?
C26 N3 C27 117.8(7) . . ?
C33 N4 C41 124.4(8) . . ?
C33 N4 C38 124.9(7) . . ?
C41 N4 C38 110.7(7) . . ?
C9 C1 N1 118.7(7) . . ?
C9 C1 C2 133.0(7) . . ?
N1 C1 C2 108.2(6) . . ?
C3 C2 C1 106.5(7) . . ?
C3 C2 C10 125.8(7) . . ?
C1 C2 C10 127.7(7) . . ?
C2 C3 C4 109.2(7) . . ?
C2 C3 H3 125.4 . . ?
C4 C3 H3 125.4 . . ?
N1 C4 C3 108.9(7) . . ?
N1 C4 C18 122.9(7) . . ?
C3 C4 C18 128.0(8) . . ?
N2 C5 C28 124.2(7) . . ?
N2 C5 C6 107.0(6) . . ?
C28 C5 C6 128.8(7) . . ?
C7 C6 C5 108.9(7) . . ?
C7 C6 H6 125.6 . . ?
C5 C6 H6 125.6 . . ?
C6 C7 C8 108.5(7) . . ?
C6 C7 C11 123.0(7) . . ?
C8 C7 C11 128.4(7) . . ?
C9 C8 N2 120.9(7) . . ?
C9 C8 C7 133.1(7) . . ?
N2 C8 C7 106.0(7) . . ?
C1 C9 C8 122.3(7) . . ?
C1 C9 C12 118.3(7) . . ?
C8 C9 C12 119.4(7) . . ?
C2 C10 H10A 109.5 . . ?
C2 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C2 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C7 C11 H11A 109.5 . . ?
C7 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C7 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C17 C12 C13 117.2(6) . . ?
C17 C12 C9 119.5(6) . . ?
C13 C12 C9 123.2(7) . . ?
C14 C13 C12 122.1(7) . . ?
C14 C13 H13 118.9 . . ?
C12 C13 H13 118.9 . . ?
C13 C14 C15 119.0(7) . . ?
C13 C14 H14 120.5 . . ?
C15 C14 H14 120.5 . . ?
C14 C15 C16 122.7(7) . . ?
C14 C15 I1 120.2(6) . . ?
C16 C15 I1 117.0(6) . . ?
C15 C16 C17 117.1(7) . . ?
C15 C16 H16 121.4 . . ?
C17 C16 H16 121.4 . . ?
C16 C17 C12 121.8(7) . . ?
C16 C17 H17 119.1 . . ?
C12 C17 H17 119.1 . . ?
C19 C18 C4 124.3(7) . . ?
C19 C18 H18 117.8 . . ?
C4 C18 H18 117.8 . . ?
C18 C19 C20 130.2(7) . . ?
C18 C19 H19 114.9 . . ?
C20 C19 H19 114.9 . . ?
C25 C20 C21 115.2(7) . . ?
C25 C20 C19 123.0(8) . . ?
C21 C20 C19 121.8(7) . . ?
C22 C21 C20 123.7(8) . . ?
C22 C21 H21 118.2 . . ?
C20 C21 H21 118.2 . . ?
C21 C22 C23 120.9(8) . . ?
C21 C22 H22 119.5 . . ?
C23 C22 H22 119.5 . . ?
C22 C23 N3 121.9(8) . . ?
C22 C23 C24 116.5(7) . . ?
N3 C23 C24 121.6(8) . . ?
C25 C24 C23 120.7(8) . . ?
C25 C24 H24 119.7 . . ?
C23 C24 H24 119.7 . . ?
C20 C25 C24 123.0(8) . . ?
C20 C25 H25 118.5 . . ?
C24 C25 H25 118.5 . . ?
N3 C26 H26A 109.5 . . ?
N3 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
N3 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N3 C27 H27A 109.5 . . ?
N3 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
N3 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 C5 123.4(7) . . ?
C29 C28 H28 118.3 . . ?
C5 C28 H28 118.3 . . ?
C28 C29 C30 127.1(7) . . ?
C28 C29 H29 116.4 . . ?
C30 C29 H29 116.4 . . ?
C35 C30 C31 116.4(7) . . ?
C35 C30 C29 121.3(7) . . ?
C31 C30 C29 122.4(7) . . ?
C32 C31 C30 123.4(7) . . ?
C32 C31 H31 118.3 . . ?
C30 C31 H31 118.3 . . ?
C31 C32 C33 120.1(7) . . ?
C31 C32 C36 121.1(7) . . ?
C33 C32 C36 118.8(7) . . ?
N4 C33 C32 119.9(7) . . ?
N4 C33 C34 121.2(8) . . ?
C32 C33 C34 118.9(6) . . ?
C35 C34 C33 117.0(7) . . ?
C35 C34 C43 124.3(7) . . ?
C33 C34 C43 118.7(7) . . ?
C30 C35 O1 117.5(7) . . ?
C30 C35 C34 124.0(7) . . ?
O1 C35 C34 118.2(7) . . ?
C40 C36 C37 111.6(7) . . ?
C40 C36 C32 109.7(6) . . ?
C37 C36 C32 106.7(6) . . ?
C40 C36 C39 108.0(7) . . ?
C37 C36 C39 107.9(7) . . ?
C32 C36 C39 113.1(6) . . ?
C38 C37 C36 111.5(7) . . ?
C38 C37 H37A 109.3 . . ?
C36 C37 H37A 109.3 . . ?
C38 C37 H37B 109.3 . . ?
C36 C37 H37B 109.3 . . ?
H37A C37 H37B 108.0 . . ?
N4 C38 C37 110.3(6) . . ?
N4 C38 H38A 109.6 . . ?
C37 C38 H38A 109.6 . . ?
N4 C38 H38B 109.6 . . ?
C37 C38 H38B 109.6 . . ?
H38A C38 H38B 108.1 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C36 C40 H40A 109.5 . . ?
C36 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C36 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
N4 C41 C42 111.4(8) . . ?
N4 C41 H41A 109.4 . . ?
C42 C41 H41A 109.4 . . ?
N4 C41 H41B 109.4 . . ?
C42 C41 H41B 109.4 . . ?
H41A C41 H41B 108.0 . . ?
C41 C42 C43 108.6(9) . . ?
C41 C42 H42A 110.0 . . ?
C43 C42 H42A 110.0 . . ?
C41 C42 H42B 110.0 . . ?
C43 C42 H42B 110.0 . . ?
H42A C42 H42B 108.4 . . ?
C44 C43 C45 113.1(9) . . ?
C44 C43 C34 109.0(8) . . ?
C45 C43 C34 115.8(8) . . ?
C44 C43 C42 111.9(9) . . ?
C45 C43 C42 101.7(9) . . ?
C34 C43 C42 104.9(7) . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
O1 C46 C47 109.9(7) . . ?
O1 C46 H46A 109.7 . . ?
C47 C46 H46A 109.7 . . ?
O1 C46 H46B 109.7 . . ?
C47 C46 H46B 109.7 . . ?
H46A C46 H46B 108.2 . . ?
C46 C47 C48 115.0(8) . . ?
C46 C47 H47A 108.5 . . ?
C48 C47 H47A 108.5 . . ?
C46 C47 H47B 108.5 . . ?
C48 C47 H47B 108.5 . . ?
H47A C47 H47B 107.5 . . ?
C49 C48 C47 116.8(9) . . ?
C49 C48 H48A 108.1 . . ?
C47 C48 H48A 108.1 . . ?
C49 C48 H48B 108.1 . . ?
C47 C48 H48B 108.1 . . ?
H48A C48 H48B 107.3 . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
F1 B1 F2 107.2(6) . . ?
F1 B1 N1 111.4(7) . . ?
F2 B1 N1 110.4(7) . . ?
F1 B1 N2 111.4(7) . . ?
F2 B1 N2 108.8(7) . . ?
N1 B1 N2 107.6(6) . . ?

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
C4 N1 C1 C9 177.5(6) . . . . ?
B1 N1 C1 C9 -2.1(10) . . . . ?
C4 N1 C1 C2 1.2(7) . . . . ?
B1 N1 C1 C2 -178.4(7) . . . . ?
C9 C1 C2 C3 -175.5(8) . . . . ?
N1 C1 C2 C3 0.1(8) . . . . ?
C9 C1 C2 C10 3.9(13) . . . . ?
N1 C1 C2 C10 179.5(7) . . . . ?
C1 C2 C3 C4 -1.2(8) . . . . ?
C10 C2 C3 C4 179.3(7) . . . . ?
C1 N1 C4 C3 -1.9(8) . . . . ?
B1 N1 C4 C3 177.6(7) . . . . ?
C1 N1 C4 C18 173.2(6) . . . . ?
B1 N1 C4 C18 -7.2(11) . . . . ?
C2 C3 C4 N1 2.0(8) . . . . ?
C2 C3 C4 C18 -172.8(7) . . . . ?
C8 N2 C5 C28 177.6(6) . . . . ?
B1 N2 C5 C28 -8.7(11) . . . . ?
C8 N2 C5 C6 -1.3(8) . . . . ?
B1 N2 C5 C6 172.4(7) . . . . ?
N2 C5 C6 C7 0.4(8) . . . . ?
C28 C5 C6 C7 -178.4(7) . . . . ?
C5 C6 C7 C8 0.6(8) . . . . ?
C5 C6 C7 C11 -178.6(6) . . . . ?
C5 N2 C8 C9 -175.2(7) . . . . ?
B1 N2 C8 C9 10.7(10) . . . . ?
C5 N2 C8 C7 1.6(8) . . . . ?
B1 N2 C8 C7 -172.4(6) . . . . ?
C6 C7 C8 C9 175.0(8) . . . . ?
C11 C7 C8 C9 -5.9(14) . . . . ?
C6 C7 C8 N2 -1.3(8) . . . . ?
C11 C7 C8 N2 177.8(7) . . . . ?
N1 C1 C9 C8 -6.1(11) . . . . ?
C2 C1 C9 C8 169.1(8) . . . . ?
N1 C1 C9 C12 173.4(6) . . . . ?
C2 C1 C9 C12 -11.4(12) . . . . ?
N2 C8 C9 C1 1.8(11) . . . . ?
C7 C8 C9 C1 -174.0(7) . . . . ?
N2 C8 C9 C12 -177.7(6) . . . . ?
C7 C8 C9 C12 6.5(13) . . . . ?
C1 C9 C12 C17 -78.6(9) . . . . ?
C8 C9 C12 C17 101.0(9) . . . . ?
C1 C9 C12 C13 97.7(9) . . . . ?
C8 C9 C12 C13 -82.7(10) . . . . ?
C17 C12 C13 C14 -1.4(11) . . . . ?
C9 C12 C13 C14 -177.8(7) . . . . ?
C12 C13 C14 C15 1.4(12) . . . . ?
C13 C14 C15 C16 -0.3(12) . . . . ?
C13 C14 C15 I1 177.9(6) . . . . ?
C14 C15 C16 C17 -0.7(12) . . . . ?
I1 C15 C16 C17 -179.0(5) . . . . ?
C15 C16 C17 C12 0.7(11) . . . . ?
C13 C12 C17 C16 0.4(11) . . . . ?
C9 C12 C17 C16 176.9(7) . . . . ?
N1 C4 C18 C19 176.0(7) . . . . ?
C3 C4 C18 C19 -9.9(12) . . . . ?
C4 C18 C19 C20 175.3(7) . . . . ?
C18 C19 C20 C25 0.5(13) . . . . ?
C18 C19 C20 C21 -177.8(8) . . . . ?
C25 C20 C21 C22 -2.0(12) . . . . ?
C19 C20 C21 C22 176.4(8) . . . . ?
C20 C21 C22 C23 0.9(14) . . . . ?
C21 C22 C23 N3 -179.8(8) . . . . ?
C21 C22 C23 C24 0.2(13) . . . . ?
C26 N3 C23 C22 11.4(14) . . . . ?
C27 N3 C23 C22 174.6(9) . . . . ?
C26 N3 C23 C24 -168.7(9) . . . . ?
C27 N3 C23 C24 -5.5(14) . . . . ?
C22 C23 C24 C25 -0.2(13) . . . . ?
N3 C23 C24 C25 179.8(8) . . . . ?
C21 C20 C25 C24 1.9(12) . . . . ?
C19 C20 C25 C24 -176.4(8) . . . . ?
C23 C24 C25 C20 -0.9(14) . . . . ?
N2 C5 C28 C29 -169.2(7) . . . . ?
C6 C5 C28 C29 9.5(12) . . . . ?
C5 C28 C29 C30 176.1(7) . . . . ?
C28 C29 C30 C35 167.5(8) . . . . ?
C28 C29 C30 C31 -13.5(12) . . . . ?
C35 C30 C31 C32 1.6(11) . . . . ?
C29 C30 C31 C32 -177.4(7) . . . . ?
C30 C31 C32 C33 -1.6(11) . . . . ?
C30 C31 C32 C36 177.2(6) . . . . ?
C41 N4 C33 C32 -167.0(8) . . . . ?
C38 N4 C33 C32 11.3(12) . . . . ?
C41 N4 C33 C34 10.1(13) . . . . ?
C38 N4 C33 C34 -171.6(7) . . . . ?
C31 C32 C33 N4 -179.1(7) . . . . ?
C36 C32 C33 N4 2.1(11) . . . . ?
C31 C32 C33 C34 3.7(11) . . . . ?
C36 C32 C33 C34 -175.1(7) . . . . ?
N4 C33 C34 C35 177.2(7) . . . . ?
C32 C33 C34 C35 -5.7(11) . . . . ?
N4 C33 C34 C43 -1.0(12) . . . . ?
C32 C33 C34 C43 176.2(7) . . . . ?
C31 C30 C35 O1 -177.2(6) . . . . ?
C29 C30 C35 O1 1.9(11) . . . . ?
C31 C30 C35 C34 -4.0(11) . . . . ?
C29 C30 C35 C34 175.1(7) . . . . ?
C46 O1 C35 C30 -80.4(8) . . . . ?
C46 O1 C35 C34 106.0(8) . . . . ?
C33 C34 C35 C30 6.0(12) . . . . ?
C43 C34 C35 C30 -175.9(8) . . . . ?
C33 C34 C35 O1 179.2(6) . . . . ?
C43 C34 C35 O1 -2.8(12) . . . . ?
C31 C32 C36 C40 -94.1(9) . . . . ?
C33 C32 C36 C40 84.7(9) . . . . ?
C31 C32 C36 C37 145.0(7) . . . . ?
C33 C32 C36 C37 -36.3(9) . . . . ?
C31 C32 C36 C39 26.5(10) . . . . ?
C33 C32 C36 C39 -154.7(7) . . . . ?
C40 C36 C37 C38 -60.0(9) . . . . ?
C32 C36 C37 C38 59.8(8) . . . . ?
C39 C36 C37 C38 -178.5(7) . . . . ?
C33 N4 C38 C37 13.0(11) . . . . ?
C41 N4 C38 C37 -168.5(8) . . . . ?
C36 C37 C38 N4 -49.2(9) . . . . ?
C33 N4 C41 C42 19.4(14) . . . . ?
C38 N4 C41 C42 -159.1(8) . . . . ?
N4 C41 C42 C43 -55.0(11) . . . . ?
C35 C34 C43 C44 -91.5(11) . . . . ?
C33 C34 C43 C44 86.5(10) . . . . ?
C35 C34 C43 C45 37.3(14) . . . . ?
C33 C34 C43 C45 -144.7(9) . . . . ?
C35 C34 C43 C42 148.5(8) . . . . ?
C33 C34 C43 C42 -33.5(11) . . . . ?
C41 C42 C43 C44 -58.1(11) . . . . ?
C41 C42 C43 C45 -179.1(8) . . . . ?
C41 C42 C43 C34 59.9(10) . . . . ?
C35 O1 C46 C47 179.6(6) . . . . ?
O1 C46 C47 C48 -66.7(10) . . . . ?
C46 C47 C48 C49 78.0(12) . . . . ?
C4 N1 B1 F1 -44.8(10) . . . . ?
C1 N1 B1 F1 134.7(6) . . . . ?
C4 N1 B1 F2 74.1(9) . . . . ?
C1 N1 B1 F2 -106.4(7) . . . . ?
C4 N1 B1 N2 -167.3(6) . . . . ?
C1 N1 B1 N2 12.2(10) . . . . ?
C5 N2 B1 F1 48.5(10) . . . . ?
C8 N2 B1 F1 -138.6(6) . . . . ?
C5 N2 B1 F2 -69.5(9) . . . . ?
C8 N2 B1 F2 103.4(7) . . . . ?
C5 N2 B1 N1 170.9(6) . . . . ?
C8 N2 B1 N1 -16.2(10) . . . . ?

_diffrn_measured_fraction_theta_max 0.959
_diffrn_reflns_theta_full        68.24
_diffrn_measured_fraction_theta_full 0.959
_refine_diff_density_max         0.967
_refine_diff_density_min         -1.030
_refine_diff_density_rms         0.093
_database_code_depnum_ccdc_archive 'CCDC 934637'
#######################################################################
#
#                 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_compound_6

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C55 H69 B I N2 O5'
_chemical_formula_sum            'C55 H69 B I N2 O5'
_chemical_formula_weight         975.83

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'
B B 0.0013 0.0007 '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'
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                   11.669(2)
_cell_length_b                   15.533(3)
_cell_length_c                   15.769(3)
_cell_angle_alpha                103.638(4)
_cell_angle_beta                 101.205(4)
_cell_angle_gamma                107.161(5)
_cell_volume                     2544.5(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    5241
_cell_measurement_theta_min      0.407
_cell_measurement_theta_max      20.816


_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.274
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1022
_exptl_absorpt_coefficient_mu    0.677
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.76
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_process_details   'Scalepack (Otwinowski & Minor, 1997)'

_exptl_special_details           
; 
 ? 
;
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71070
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              'Nonius Kappa CCD'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Nonius kappa-CCD diffractometer'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 9
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  .
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            14306
_diffrn_reflns_av_R_equivalents  0.0461
_diffrn_reflns_av_sigmaI/netI    0.0538
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.44
_diffrn_reflns_theta_max         20.89
_reflns_number_total             5295
_reflns_number_gt                3957
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
'DENZO (Otwinowski & Minor, 1997); COLLECT (Nonius B.V., 1999)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction        
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  
'SHELXL97 (Sheldrick, 2008); CRYSTALBUILDER (Welter, 2006)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'

_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. Seven reflections presenting
 large Delta(F²)/esd values were omitted using the OMIT instructions 
 within SHELX. 
 ALERT_3_A  The value of sine(theta_max)/wavelength is less than 0.550
            Calculated sin(theta_max)/wavelength =    0.5017
 and related ALERTS

 Despite long X-ray exposure permitted by the CCD detector, the crystals
 were intrinsically weak diffractors and little data could be obtained
 beyond 1 Å of resolution. Nevertheless  the results of X-ray analysis
 are reasonable from chemical/crystallographical point of view 
 Low temperature system was not available at the time 
 of the data collection and long substituted chains (in particular PEG ones
 presented dynamic disorder requiring the use of soft restraints on bond
 length and atomic displacement parameters and also attempts of static 
 disorder treatment. 
 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1453P)²+3.5285P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5288
_refine_ls_number_parameters     603
_refine_ls_number_restraints     198
_refine_ls_R_factor_all          0.1015
_refine_ls_R_factor_gt           0.0803
_refine_ls_wR_factor_ref         0.2364
_refine_ls_wR_factor_gt          0.2098
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_restrained_S_all      1.098
_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
I1 I 0.97653(6) -0.30428(5) -0.27964(5) 0.1156(5) Uani 1 1 d . . .
O1 O 0.7088(4) 0.2508(3) 0.3277(3) 0.0596(12) Uani 1 1 d . . .
N1 N 0.6267(5) 0.0824(4) -0.0934(4) 0.0514(14) Uani 1 1 d . . .
N2 N 0.6064(5) 0.0969(4) -0.2485(4) 0.0607(15) Uani 1 1 d . . .
C1 C 0.6766(6) 0.0123(5) -0.1165(5) 0.0557(18) Uani 1 1 d . . .
C2 C 0.7071(6) -0.0189(5) -0.0391(5) 0.0600(19) Uani 1 1 d . . .
C3 C 0.6782(6) 0.0357(5) 0.0289(5) 0.0598(18) Uani 1 1 d . . .
H3 H 0.6888 0.0317 0.0877 0.072 Uiso 1 1 calc R . .
C4 C 0.6302(6) 0.0990(5) -0.0029(5) 0.0558(18) Uani 1 1 d . . .
C5 C 0.5834(8) 0.1243(6) -0.3235(6) 0.076(2) Uani 1 1 d . . .
C6 C 0.6197(9) 0.0730(7) -0.3908(6) 0.089(3) Uani 1 1 d . . .
H6 H 0.6122 0.0785 -0.4489 0.107 Uiso 1 1 calc R . .
C7 C 0.6688(8) 0.0127(6) -0.3584(6) 0.077(2) Uani 1 1 d . . .
C8 C 0.6598(6) 0.0276(5) -0.2677(5) 0.0600(19) Uani 1 1 d . . .
C9 C 0.6948(6) -0.0141(5) -0.2015(5) 0.0576(18) Uani 1 1 d . . .
C10 C 0.7573(9) -0.0951(6) -0.0304(6) 0.079(2) Uani 1 1 d . . .
H10A H 0.8441 -0.0740 -0.0282 0.119 Uiso 1 1 calc R . .
H10B H 0.7117 -0.1510 -0.0819 0.119 Uiso 1 1 calc R . .
H10C H 0.7483 -0.1095 0.0244 0.119 Uiso 1 1 calc R . .
C11 C 0.7149(11) -0.0546(8) -0.4132(6) 0.110(3) Uani 1 1 d . . .
H11A H 0.7116 -0.0451 -0.4715 0.164 Uiso 1 1 calc R . .
H11B H 0.6633 -0.1186 -0.4215 0.164 Uiso 1 1 calc R . .
H11C H 0.7997 -0.0436 -0.3819 0.164 Uiso 1 1 calc R . .
C12 C 0.7589(6) -0.0840(5) -0.2224(5) 0.0587(18) Uani 1 1 d . . .
C13 C 0.8890(7) -0.0529(6) -0.1961(6) 0.077(2) Uani 1 1 d . . .
H13 H 0.9352 0.0112 -0.1667 0.092 Uiso 1 1 calc R . .
C14 C 0.9495(8) -0.1153(6) -0.2130(6) 0.084(3) Uani 1 1 d . . .
H14 H 1.0364 -0.0937 -0.1957 0.101 Uiso 1 1 calc R . .
C15 C 0.8811(8) -0.2103(6) -0.2557(5) 0.074(2) Uani 1 1 d . . .
C16 C 0.7520(7) -0.2418(5) -0.2827(5) 0.074(2) Uani 1 1 d . . .
H16 H 0.7058 -0.3057 -0.3131 0.089 Uiso 1 1 calc R . .
C17 C 0.6928(7) -0.1793(5) -0.2649(5) 0.069(2) Uani 1 1 d . . .
H17 H 0.6058 -0.2013 -0.2817 0.082 Uiso 1 1 calc R . .
C18 C 0.5300(11) 0.2010(7) -0.3279(6) 0.102(3) Uani 1 1 d . . .
H18A H 0.4418 0.1764 -0.3346 0.153 Uiso 1 1 calc R . .
H18B H 0.5435 0.2218 -0.3791 0.153 Uiso 1 1 calc R . .
H18C H 0.5705 0.2536 -0.2729 0.153 Uiso 1 1 calc R . .
C19 C 0.5931(6) 0.1707(5) 0.0457(5) 0.0570(18) Uani 1 1 d . . .
H19 H 0.5439 0.1964 0.0134 0.068 Uiso 1 1 calc R . .
C20 C 0.6275(6) 0.2024(5) 0.1375(5) 0.0568(18) Uani 1 1 d . . .
H20 H 0.6751 0.1738 0.1669 0.068 Uiso 1 1 calc R . .
C21 C 0.5992(6) 0.2750(5) 0.1952(5) 0.0556(18) Uani 1 1 d . . .
C22 C 0.5341(7) 0.3277(5) 0.1620(5) 0.065(2) Uani 1 1 d . . .
H22 H 0.4982 0.3089 0.0994 0.078 Uiso 1 1 calc R . .
C23 C 0.5191(7) 0.4046(5) 0.2140(5) 0.0639(19) Uani 1 1 d . . .
C24 C 0.4477(10) 0.4593(7) 0.1707(6) 0.089(2) Uani 1 1 d U . .
C25 C 0.4174(10) 0.5248(7) 0.2427(7) 0.101(3) Uani 1 1 d . . .
H25A H 0.3513 0.4878 0.2626 0.121 Uiso 1 1 calc R . .
H25B H 0.3876 0.5678 0.2172 0.121 Uiso 1 1 calc R . .
C26 C 0.5317(10) 0.5816(7) 0.3239(6) 0.093(3) Uani 1 1 d . . .
H26A H 0.5982 0.6185 0.3043 0.112 Uiso 1 1 calc R . .
H26B H 0.5111 0.6250 0.3682 0.112 Uiso 1 1 calc R . .
C27 C 0.5735(6) 0.5181(5) 0.3650(4) 0.0545(17) Uani 1 1 d . . .
C28 C 0.6632(9) 0.5626(6) 0.4518(6) 0.089(3) Uani 1 1 d . . .
H28A H 0.6434 0.6139 0.4866 0.107 Uiso 1 1 calc R . .
H28B H 0.7456 0.5892 0.4445 0.107 Uiso 1 1 calc R . .
C29 C 0.6630(8) 0.4924(6) 0.5011(5) 0.079(2) Uani 1 1 d . . .
H29A H 0.5803 0.4667 0.5084 0.095 Uiso 1 1 calc R . .
H29B H 0.7214 0.5245 0.5614 0.095 Uiso 1 1 calc R . .
C30 C 0.6981(6) 0.4113(5) 0.4534(5) 0.064(2) Uani 1 1 d . . .
C31 C 0.6369(6) 0.3808(5) 0.3492(5) 0.0569(18) Uani 1 1 d . . .
C32 C 0.6458(6) 0.3022(5) 0.2910(5) 0.0557(18) Uani 1 1 d . . .
C33 C 0.5783(6) 0.4363(5) 0.3111(5) 0.0612(19) Uani 1 1 d . . .
C34 C 0.5226(15) 0.5127(10) 0.1197(8) 0.140(4) Uani 1 1 d U . .
H34A H 0.5926 0.5655 0.1622 0.210 Uiso 1 1 calc R . .
H34B H 0.4708 0.5355 0.0824 0.210 Uiso 1 1 calc R . .
H34C H 0.5523 0.4713 0.0818 0.210 Uiso 1 1 calc R . .
C35 C 0.3249(12) 0.3876(9) 0.1027(9) 0.159(5) Uani 1 1 d U . .
H35A H 0.3411 0.3581 0.0479 0.239 Uiso 1 1 calc R . .
H35B H 0.2683 0.4198 0.0889 0.239 Uiso 1 1 calc R . .
H35C H 0.2881 0.3401 0.1287 0.239 Uiso 1 1 calc R . .
C36 C 0.6572(9) 0.3337(7) 0.4954(5) 0.087(3) Uani 1 1 d . . .
H36A H 0.6824 0.3606 0.5605 0.130 Uiso 1 1 calc R . .
H36B H 0.6952 0.2878 0.4786 0.130 Uiso 1 1 calc R . .
H36C H 0.5678 0.3035 0.4740 0.130 Uiso 1 1 calc R . .
C37 C 0.8419(7) 0.4447(7) 0.4703(6) 0.089(3) Uani 1 1 d . . .
H37A H 0.8822 0.4655 0.5345 0.134 Uiso 1 1 calc R . .
H37B H 0.8686 0.4962 0.4463 0.134 Uiso 1 1 calc R . .
H37C H 0.8640 0.3930 0.4405 0.134 Uiso 1 1 calc R . .
C38 C 0.6366(7) 0.1542(6) 0.3200(6) 0.072(2) Uani 1 1 d . . .
H38A H 0.5826 0.1210 0.2584 0.087 Uiso 1 1 calc R . .
H38B H 0.5847 0.1543 0.3612 0.087 Uiso 1 1 calc R . .
C39 C 0.7250(9) 0.1063(6) 0.3435(6) 0.100(3) Uani 1 1 d D . .
H39A H 0.6758 0.0427 0.3406 0.120 Uiso 1 1 calc R . .
H39B H 0.7666 0.0997 0.2960 0.120 Uiso 1 1 calc R . .
C40 C 0.8220(8) 0.1482(7) 0.4308(6) 0.104(3) Uani 1 1 d D . .
H40A H 0.7819 0.1507 0.4793 0.124 Uiso 1 1 calc R . .
H40B H 0.8699 0.2130 0.4361 0.124 Uiso 1 1 calc R . .
C41 C 0.9082(11) 0.0975(10) 0.4438(8) 0.139(5) Uani 1 1 d D . .
H41A H 0.8592 0.0311 0.4312 0.166 Uiso 1 1 calc R . .
H41B H 0.9545 0.1012 0.3991 0.166 Uiso 1 1 calc R . .
C42 C 0.9979(13) 0.1311(12) 0.5339(9) 0.183(7) Uani 1 1 d D . .
H42A H 0.9555 0.1449 0.5798 0.219 Uiso 1 1 calc R . .
H42B H 1.0279 0.0810 0.5426 0.219 Uiso 1 1 calc R . .
C43 C 1.1049(19) 0.2160(13) 0.5473(13) 0.233(11) Uani 1 1 d D . .
H43A H 1.0782 0.2693 0.5515 0.350 Uiso 1 1 calc R . .
H43B H 1.1392 0.2064 0.4967 0.350 Uiso 1 1 calc R . .
H43C H 1.1675 0.2279 0.6024 0.350 Uiso 1 1 calc R . .
C44 C 0.6802(8) 0.2482(6) -0.1122(5) 0.0635(19) Uani 1 1 d . . .
C45 C 0.7507(8) 0.3283(6) -0.0801(6) 0.077(2) Uani 1 1 d . A .
C50 C 0.4477(7) 0.1334(5) -0.1674(5) 0.0614(19) Uani 1 1 d . . .
B1 B 0.5881(8) 0.1398(6) -0.1548(6) 0.060(2) Uani 1 1 d . . .
C46 C 0.8441(9) 0.4250(6) -0.0404(6) 0.102(3) Uani 1 1 d DU . .
H46A H 0.9269 0.4212 -0.0280 0.122 Uiso 0.69(3) 1 calc PR A 1
H46B H 0.8381 0.4585 -0.0849 0.122 Uiso 0.69(3) 1 calc PR A 1
H46C H 0.9114 0.4287 -0.0687 0.122 Uiso 0.31(3) 1 calc PR A 2
H46D H 0.8054 0.4686 -0.0562 0.122 Uiso 0.31(3) 1 calc PR A 2
O2 O 0.8308(12) 0.4771(7) 0.0395(7) 0.103(4) Uani 0.69(3) 1 d PDU A 1
C47 C 0.864(2) 0.4387(12) 0.1077(7) 0.124(6) Uani 0.69(3) 1 d PDU A 1
H47A H 0.9373 0.4238 0.1016 0.149 Uiso 0.69(3) 1 calc PR A 1
H47B H 0.7964 0.3793 0.0966 0.149 Uiso 0.69(3) 1 calc PR A 1
O2B O 0.896(3) 0.456(2) 0.0535(7) 0.121(10) Uani 0.31(3) 1 d PDU A 2
C47B C 0.821(4) 0.432(4) 0.1096(15) 0.141(12) Uani 0.31(3) 1 d PDU A 2
H47C H 0.8056 0.3669 0.1080 0.169 Uiso 0.31(3) 1 calc PR A 2
H47D H 0.7419 0.4397 0.0895 0.169 Uiso 0.31(3) 1 calc PR A 2
C48 C 0.8895(15) 0.4963(10) 0.2018(8) 0.146(4) Uani 1 1 d DU . .
H48A H 0.8145 0.5071 0.2112 0.176 Uiso 0.69(3) 1 calc PR A 1
H48B H 0.9137 0.4628 0.2427 0.176 Uiso 0.69(3) 1 calc PR A 1
H48C H 0.8271 0.5099 0.2298 0.176 Uiso 0.31(3) 1 calc PR A 2
H48D H 0.9246 0.4600 0.2344 0.176 Uiso 0.31(3) 1 calc PR A 2
O3 O 0.9804(13) 0.5787(8) 0.2203(7) 0.204(5) Uani 1 1 d U A .
C49 C 1.069(2) 0.6165(15) 0.2866(13) 0.247(11) Uani 1 1 d U . .
H49A H 1.1225 0.6744 0.2815 0.370 Uiso 1 1 calc R A .
H49B H 1.1154 0.5749 0.2913 0.370 Uiso 1 1 calc R . .
H49C H 1.0416 0.6305 0.3399 0.370 Uiso 1 1 calc R . .
C51 C 0.3435(9) 0.1332(7) -0.1841(6) 0.088(2) Uani 1 1 d U . .
C52 C 0.2102(11) 0.1274(8) -0.2128(9) 0.135(3) Uani 1 1 d DU . .
H52A H 0.1834 0.1155 -0.2781 0.162 Uiso 1 1 calc R . .
H52B H 0.1562 0.0756 -0.1983 0.162 Uiso 1 1 calc R . .
O4 O 0.2018(9) 0.2126(8) -0.1673(8) 0.183(3) Uani 1 1 d DU . .
C53 C 0.0819(10) 0.2140(12) -0.1955(8) 0.155(3) Uani 1 1 d DU . .
H53A H 0.0226 0.1504 -0.2288 0.186 Uiso 1 1 calc R . .
H53B H 0.0798 0.2535 -0.2347 0.186 Uiso 1 1 calc R . .
C54 C 0.0514(13) 0.2529(8) -0.1126(8) 0.135(3) Uani 1 1 d DU . .
H54A H 0.1205 0.3095 -0.0728 0.162 Uiso 1 1 calc R . .
H54B H -0.0223 0.2695 -0.1275 0.162 Uiso 1 1 calc R . .
O5 O 0.0292(9) 0.1831(6) -0.0701(6) 0.141(2) Uani 1 1 d DU . .
C55 C -0.0212(11) 0.2086(9) 0.0007(8) 0.130(3) Uani 1 1 d DU . .
H55A H -0.0370 0.1597 0.0291 0.195 Uiso 1 1 calc R . .
H55B H -0.0982 0.2168 -0.0228 0.195 Uiso 1 1 calc R . .
H55C H 0.0368 0.2670 0.0448 0.195 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I1 C15 2.091(8) . ?
O1 C32 1.384(8) . ?
O1 C38 1.451(9) . ?
N1 C4 1.380(9) . ?
N1 C1 1.389(9) . ?
N1 B1 1.551(10) . ?
N2 C5 1.354(10) . ?
N2 C8 1.398(9) . ?
N2 B1 1.555(11) . ?
C1 C9 1.382(10) . ?
C1 C2 1.438(10) . ?
C2 C3 1.365(10) . ?
C2 C10 1.489(11) . ?
C3 C4 1.408(10) . ?
C3 H3 0.9300 . ?
C4 C19 1.423(10) . ?
C5 C6 1.384(12) . ?
C5 C18 1.508(13) . ?
C6 C7 1.378(13) . ?
C6 H6 0.9300 . ?
C7 C8 1.424(11) . ?
C7 C11 1.489(13) . ?
C8 C9 1.408(10) . ?
C9 C12 1.502(10) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 C17 1.376(10) . ?
C12 C13 1.392(10) . ?
C13 C14 1.365(11) . ?
C13 H13 0.9300 . ?
C14 C15 1.377(11) . ?
C14 H14 0.9300 . ?
C15 C16 1.381(11) . ?
C16 C17 1.358(11) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 C20 1.349(9) . ?
C19 H19 0.9300 . ?
C20 C21 1.435(10) . ?
C20 H20 0.9300 . ?
C21 C22 1.392(10) . ?
C21 C32 1.414(10) . ?
C22 C23 1.359(10) . ?
C22 H22 0.9300 . ?
C23 C33 1.447(10) . ?
C23 C24 1.534(11) . ?
C24 C34 1.504(15) . ?
C24 C25 1.508(13) . ?
C24 C35 1.530(15) . ?
C25 C26 1.518(13) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 C27 1.447(11) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 C33 1.375(10) . ?
C27 C28 1.420(11) . ?
C28 C29 1.481(12) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 C30 1.516(11) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 C36 1.510(12) . ?
C30 C37 1.550(10) . ?
C30 C31 1.553(10) . ?
C31 C32 1.388(10) . ?
C31 C33 1.416(10) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 C39 1.479(12) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C39 C40 1.462(6) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C40 C41 1.463(6) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C41 C42 1.462(6) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C42 C43 1.461(7) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 C45 1.191(10) . ?
C44 B1 1.599(13) . ?
C45 C46 1.470(13) . ?
C50 C51 1.193(11) . ?
C50 B1 1.581(12) . ?
C46 O2 1.392(6) . ?
C46 O2B 1.392(6) . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C46 H46C 0.9700 . ?
C46 H46D 0.9700 . ?
O2 C47 1.392(6) . ?
C47 C48 1.462(6) . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
O2B C47B 1.392(6) . ?
C47B C48 1.462(7) . ?
C47B H47C 0.9700 . ?
C47B H47D 0.9700 . ?
C48 O3 1.323(16) . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C48 H48C 0.9700 . ?
C48 H48D 0.9700 . ?
O3 C49 1.202(18) . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C51 C52 1.502(15) . ?
C52 O4 1.391(6) . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
O4 C53 1.391(6) . ?
C53 C54 1.461(6) . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C54 O5 1.391(6) . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
O5 C55 1.391(6) . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C32 O1 C38 117.6(5) . . ?
C4 N1 C1 107.6(5) . . ?
C4 N1 B1 125.9(6) . . ?
C1 N1 B1 126.2(6) . . ?
C5 N2 C8 107.7(6) . . ?
C5 N2 B1 126.9(7) . . ?
C8 N2 B1 125.3(6) . . ?
C9 C1 N1 120.9(6) . . ?
C9 C1 C2 130.2(7) . . ?
N1 C1 C2 108.9(6) . . ?
C3 C2 C1 105.5(6) . . ?
C3 C2 C10 124.8(7) . . ?
C1 C2 C10 129.6(7) . . ?
C2 C3 C4 110.1(6) . . ?
C2 C3 H3 125.0 . . ?
C4 C3 H3 125.0 . . ?
N1 C4 C3 107.9(6) . . ?
N1 C4 C19 123.2(6) . . ?
C3 C4 C19 128.9(7) . . ?
N2 C5 C6 109.1(8) . . ?
N2 C5 C18 123.3(8) . . ?
C6 C5 C18 127.6(8) . . ?
C7 C6 C5 109.5(8) . . ?
C7 C6 H6 125.3 . . ?
C5 C6 H6 125.3 . . ?
C6 C7 C8 105.6(7) . . ?
C6 C7 C11 124.1(8) . . ?
C8 C7 C11 130.3(8) . . ?
N2 C8 C9 120.6(6) . . ?
N2 C8 C7 108.2(7) . . ?
C9 C8 C7 131.2(7) . . ?
C1 C9 C8 120.8(7) . . ?
C1 C9 C12 120.0(6) . . ?
C8 C9 C12 119.1(6) . . ?
C2 C10 H10A 109.5 . . ?
C2 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C2 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C7 C11 H11A 109.5 . . ?
C7 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C7 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C17 C12 C13 118.4(7) . . ?
C17 C12 C9 121.9(6) . . ?
C13 C12 C9 119.7(6) . . ?
C14 C13 C12 120.8(7) . . ?
C14 C13 H13 119.6 . . ?
C12 C13 H13 119.6 . . ?
C13 C14 C15 119.7(7) . . ?
C13 C14 H14 120.2 . . ?
C15 C14 H14 120.2 . . ?
C14 C15 C16 120.0(7) . . ?
C14 C15 I1 118.8(6) . . ?
C16 C15 I1 121.2(6) . . ?
C17 C16 C15 119.8(7) . . ?
C17 C16 H16 120.1 . . ?
C15 C16 H16 120.1 . . ?
C16 C17 C12 121.3(7) . . ?
C16 C17 H17 119.4 . . ?
C12 C17 H17 119.4 . . ?
C5 C18 H18A 109.5 . . ?
C5 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C5 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 C4 121.6(7) . . ?
C20 C19 H19 119.2 . . ?
C4 C19 H19 119.2 . . ?
C19 C20 C21 127.7(7) . . ?
C19 C20 H20 116.1 . . ?
C21 C20 H20 116.1 . . ?
C22 C21 C32 115.7(6) . . ?
C22 C21 C20 123.2(6) . . ?
C32 C21 C20 120.9(6) . . ?
C23 C22 C21 124.9(7) . . ?
C23 C22 H22 117.5 . . ?
C21 C22 H22 117.5 . . ?
C22 C23 C33 118.0(7) . . ?
C22 C23 C24 121.0(7) . . ?
C33 C23 C24 120.9(7) . . ?
C34 C24 C25 111.5(9) . . ?
C34 C24 C35 108.2(10) . . ?
C25 C24 C35 108.5(9) . . ?
C34 C24 C23 110.1(8) . . ?
C25 C24 C23 110.1(7) . . ?
C35 C24 C23 108.4(8) . . ?
C24 C25 C26 111.0(8) . . ?
C24 C25 H25A 109.4 . . ?
C26 C25 H25A 109.4 . . ?
C24 C25 H25B 109.4 . . ?
C26 C25 H25B 109.4 . . ?
H25A C25 H25B 108.0 . . ?
C27 C26 C25 109.8(7) . . ?
C27 C26 H26A 109.7 . . ?
C25 C26 H26A 109.7 . . ?
C27 C26 H26B 109.7 . . ?
C25 C26 H26B 109.7 . . ?
H26A C26 H26B 108.2 . . ?
C33 C27 C28 117.3(7) . . ?
C33 C27 C26 120.1(6) . . ?
C28 C27 C26 115.2(7) . . ?
C27 C28 C29 109.8(7) . . ?
C27 C28 H28A 109.7 . . ?
C29 C28 H28A 109.7 . . ?
C27 C28 H28B 109.7 . . ?
C29 C28 H28B 109.7 . . ?
H28A C28 H28B 108.2 . . ?
C28 C29 C30 113.4(7) . . ?
C28 C29 H29A 108.9 . . ?
C30 C29 H29A 108.9 . . ?
C28 C29 H29B 108.9 . . ?
C30 C29 H29B 108.9 . . ?
H29A C29 H29B 107.7 . . ?
C36 C30 C29 106.5(7) . . ?
C36 C30 C37 109.4(7) . . ?
C29 C30 C37 109.7(6) . . ?
C36 C30 C31 113.9(6) . . ?
C29 C30 C31 109.5(6) . . ?
C37 C30 C31 107.8(6) . . ?
C32 C31 C33 118.6(6) . . ?
C32 C31 C30 120.7(6) . . ?
C33 C31 C30 120.6(6) . . ?
O1 C32 C31 118.8(6) . . ?
O1 C32 C21 118.1(6) . . ?
C31 C32 C21 123.1(6) . . ?
C27 C33 C31 121.1(6) . . ?
C27 C33 C23 119.6(7) . . ?
C31 C33 C23 119.2(6) . . ?
C24 C34 H34A 109.5 . . ?
C24 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C24 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C24 C35 H35A 109.5 . . ?
C24 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C24 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C30 C36 H36A 109.5 . . ?
C30 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C30 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C30 C37 H37A 109.5 . . ?
C30 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C30 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
O1 C38 C39 108.1(6) . . ?
O1 C38 H38A 110.1 . . ?
C39 C38 H38A 110.1 . . ?
O1 C38 H38B 110.1 . . ?
C39 C38 H38B 110.1 . . ?
H38A C38 H38B 108.4 . . ?
C40 C39 C38 119.6(8) . . ?
C40 C39 H39A 107.4 . . ?
C38 C39 H39A 107.4 . . ?
C40 C39 H39B 107.4 . . ?
C38 C39 H39B 107.4 . . ?
H39A C39 H39B 106.9 . . ?
C39 C40 C41 114.5(9) . . ?
C39 C40 H40A 108.6 . . ?
C41 C40 H40A 108.6 . . ?
C39 C40 H40B 108.6 . . ?
C41 C40 H40B 108.6 . . ?
H40A C40 H40B 107.6 . . ?
C42 C41 C40 116.1(12) . . ?
C42 C41 H41A 108.3 . . ?
C40 C41 H41A 108.3 . . ?
C42 C41 H41B 108.3 . . ?
C40 C41 H41B 108.3 . . ?
H41A C41 H41B 107.4 . . ?
C43 C42 C41 113.2(14) . . ?
C43 C42 H42A 108.9 . . ?
C41 C42 H42A 108.9 . . ?
C43 C42 H42B 108.9 . . ?
C41 C42 H42B 108.9 . . ?
H42A C42 H42B 107.8 . . ?
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 . . ?
C45 C44 B1 178.8(8) . . ?
C44 C45 C46 176.4(9) . . ?
C51 C50 B1 172.8(8) . . ?
N1 B1 N2 106.0(6) . . ?
N1 B1 C50 112.8(6) . . ?
N2 B1 C50 109.8(6) . . ?
N1 B1 C44 109.1(6) . . ?
N2 B1 C44 108.9(6) . . ?
C50 B1 C44 110.1(6) . . ?
O2 C46 O2B 38.8(16) . . ?
O2 C46 C45 113.9(8) . . ?
O2B C46 C45 116.2(13) . . ?
O2 C46 H46A 108.8 . . ?
O2B C46 H46A 71.9 . . ?
C45 C46 H46A 108.8 . . ?
O2 C46 H46B 108.8 . . ?
O2B C46 H46B 132.6 . . ?
C45 C46 H46B 108.8 . . ?
H46A C46 H46B 107.7 . . ?
O2 C46 H46C 135.3 . . ?
O2B C46 H46C 108.2 . . ?
C45 C46 H46C 108.2 . . ?
H46A C46 H46C 41.0 . . ?
H46B C46 H46C 69.2 . . ?
O2 C46 H46D 73.0 . . ?
O2B C46 H46D 108.2 . . ?
C45 C46 H46D 108.2 . . ?
H46A C46 H46D 137.8 . . ?
H46B C46 H46D 40.2 . . ?
H46C C46 H46D 107.4 . . ?
C46 O2 C47 108.2(9) . . ?
O2 C47 C48 117.5(14) . . ?
O2 C47 H47A 107.9 . . ?
C48 C47 H47A 107.9 . . ?
O2 C47 H47B 107.9 . . ?
C48 C47 H47B 107.9 . . ?
H47A C47 H47B 107.2 . . ?
C46 O2B C47B 120(2) . . ?
O2B C47B C48 107.2(15) . . ?
O2B C47B H47C 110.3 . . ?
C48 C47B H47C 110.3 . . ?
O2B C47B H47D 110.3 . . ?
C48 C47B H47D 110.3 . . ?
H47C C47B H47D 108.5 . . ?
O3 C48 C47 110.3(14) . . ?
O3 C48 C47B 123.8(19) . . ?
C47 C48 C47B 18.9(19) . . ?
O3 C48 H48A 109.6 . . ?
C47 C48 H48A 109.6 . . ?
C47B C48 H48A 91.5 . . ?
O3 C48 H48B 109.6 . . ?
C47 C48 H48B 109.6 . . ?
C47B C48 H48B 112.0 . . ?
H48A C48 H48B 108.1 . . ?
O3 C48 H48C 106.4 . . ?
C47 C48 H48C 125.1 . . ?
C47B C48 H48C 106.4 . . ?
H48A C48 H48C 17.1 . . ?
H48B C48 H48C 94.4 . . ?
O3 C48 H48D 106.4 . . ?
C47 C48 H48D 100.7 . . ?
C47B C48 H48D 106.4 . . ?
H48A C48 H48D 119.8 . . ?
H48B C48 H48D 12.2 . . ?
H48C C48 H48D 106.5 . . ?
C49 O3 C48 126.8(16) . . ?
O3 C49 H49A 109.5 . . ?
O3 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
O3 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C50 C51 C52 175.2(10) . . ?
O4 C52 C51 108.9(9) . . ?
O4 C52 H52A 109.9 . . ?
C51 C52 H52A 109.9 . . ?
O4 C52 H52B 109.9 . . ?
C51 C52 H52B 109.9 . . ?
H52A C52 H52B 108.3 . . ?
C52 O4 C53 111.7(10) . . ?
O4 C53 C54 106.0(10) . . ?
O4 C53 H53A 110.5 . . ?
C54 C53 H53A 110.5 . . ?
O4 C53 H53B 110.5 . . ?
C54 C53 H53B 110.5 . . ?
H53A C53 H53B 108.7 . . ?
O5 C54 C53 107.1(10) . . ?
O5 C54 H54A 110.3 . . ?
C53 C54 H54A 110.3 . . ?
O5 C54 H54B 110.3 . . ?
C53 C54 H54B 110.3 . . ?
H54A C54 H54B 108.6 . . ?
C54 O5 C55 110.2(9) . . ?
O5 C55 H55A 109.5 . . ?
O5 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
O5 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 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
C4 N1 C1 C9 -174.7(6) . . . . ?
B1 N1 C1 C9 -1.1(9) . . . . ?
C4 N1 C1 C2 2.7(7) . . . . ?
B1 N1 C1 C2 176.3(6) . . . . ?
C9 C1 C2 C3 175.1(7) . . . . ?
N1 C1 C2 C3 -2.0(7) . . . . ?
C9 C1 C2 C10 -5.9(12) . . . . ?
N1 C1 C2 C10 177.0(7) . . . . ?
C1 C2 C3 C4 0.5(8) . . . . ?
C10 C2 C3 C4 -178.5(7) . . . . ?
C1 N1 C4 C3 -2.3(7) . . . . ?
B1 N1 C4 C3 -176.0(6) . . . . ?
C1 N1 C4 C19 176.2(6) . . . . ?
B1 N1 C4 C19 2.6(10) . . . . ?
C2 C3 C4 N1 1.1(8) . . . . ?
C2 C3 C4 C19 -177.3(7) . . . . ?
C8 N2 C5 C6 0.7(9) . . . . ?
B1 N2 C5 C6 175.9(7) . . . . ?
C8 N2 C5 C18 -177.7(8) . . . . ?
B1 N2 C5 C18 -2.5(13) . . . . ?
N2 C5 C6 C7 -0.9(10) . . . . ?
C18 C5 C6 C7 177.4(9) . . . . ?
C5 C6 C7 C8 0.8(10) . . . . ?
C5 C6 C7 C11 178.7(9) . . . . ?
C5 N2 C8 C9 179.6(6) . . . . ?
B1 N2 C8 C9 4.3(10) . . . . ?
C5 N2 C8 C7 -0.2(8) . . . . ?
B1 N2 C8 C7 -175.5(6) . . . . ?
C6 C7 C8 N2 -0.4(9) . . . . ?
C11 C7 C8 N2 -178.1(9) . . . . ?
C6 C7 C8 C9 179.9(8) . . . . ?
C11 C7 C8 C9 2.2(15) . . . . ?
N1 C1 C9 C8 -1.9(9) . . . . ?
C2 C1 C9 C8 -178.6(7) . . . . ?
N1 C1 C9 C12 174.8(6) . . . . ?
C2 C1 C9 C12 -2.0(10) . . . . ?
N2 C8 C9 C1 0.3(10) . . . . ?
C7 C8 C9 C1 180.0(7) . . . . ?
N2 C8 C9 C12 -176.4(6) . . . . ?
C7 C8 C9 C12 3.3(11) . . . . ?
C1 C9 C12 C17 95.4(8) . . . . ?
C8 C9 C12 C17 -87.8(9) . . . . ?
C1 C9 C12 C13 -82.8(9) . . . . ?
C8 C9 C12 C13 94.0(8) . . . . ?
C17 C12 C13 C14 0.7(12) . . . . ?
C9 C12 C13 C14 178.9(8) . . . . ?
C12 C13 C14 C15 -0.6(14) . . . . ?
C13 C14 C15 C16 1.2(13) . . . . ?
C13 C14 C15 I1 -179.5(7) . . . . ?
C14 C15 C16 C17 -1.8(13) . . . . ?
I1 C15 C16 C17 178.9(6) . . . . ?
C15 C16 C17 C12 1.8(13) . . . . ?
C13 C12 C17 C16 -1.3(12) . . . . ?
C9 C12 C17 C16 -179.5(8) . . . . ?
N1 C4 C19 C20 -162.1(6) . . . . ?
C3 C4 C19 C20 16.1(11) . . . . ?
C4 C19 C20 C21 178.7(7) . . . . ?
C19 C20 C21 C22 -3.2(11) . . . . ?
C19 C20 C21 C32 -178.0(7) . . . . ?
C32 C21 C22 C23 3.8(11) . . . . ?
C20 C21 C22 C23 -171.3(7) . . . . ?
C21 C22 C23 C33 2.0(12) . . . . ?
C21 C22 C23 C24 178.8(8) . . . . ?
C22 C23 C24 C34 -70.5(11) . . . . ?
C33 C23 C24 C34 106.2(9) . . . . ?
C22 C23 C24 C25 166.2(8) . . . . ?
C33 C23 C24 C25 -17.1(12) . . . . ?
C22 C23 C24 C35 47.7(12) . . . . ?
C33 C23 C24 C35 -135.6(9) . . . . ?
C34 C24 C25 C26 -74.7(11) . . . . ?
C35 C24 C25 C26 166.2(9) . . . . ?
C23 C24 C25 C26 47.8(11) . . . . ?
C24 C25 C26 C27 -61.7(11) . . . . ?
C25 C26 C27 C33 43.2(11) . . . . ?
C25 C26 C27 C28 -167.7(8) . . . . ?
C33 C27 C28 C29 -51.4(10) . . . . ?
C26 C27 C28 C29 158.7(8) . . . . ?
C27 C28 C29 C30 61.6(9) . . . . ?
C28 C29 C30 C36 -163.6(7) . . . . ?
C28 C29 C30 C37 78.1(9) . . . . ?
C28 C29 C30 C31 -40.0(9) . . . . ?
C36 C30 C31 C32 -55.1(9) . . . . ?
C29 C30 C31 C32 -174.3(7) . . . . ?
C37 C30 C31 C32 66.5(9) . . . . ?
C36 C30 C31 C33 129.2(7) . . . . ?
C29 C30 C31 C33 10.0(9) . . . . ?
C37 C30 C31 C33 -109.2(8) . . . . ?
C38 O1 C32 C31 114.2(7) . . . . ?
C38 O1 C32 C21 -69.1(8) . . . . ?
C33 C31 C32 O1 176.7(6) . . . . ?
C30 C31 C32 O1 0.9(9) . . . . ?
C33 C31 C32 C21 0.2(10) . . . . ?
C30 C31 C32 C21 -175.6(6) . . . . ?
C22 C21 C32 O1 178.6(6) . . . . ?
C20 C21 C32 O1 -6.2(9) . . . . ?
C22 C21 C32 C31 -4.9(10) . . . . ?
C20 C21 C32 C31 170.3(6) . . . . ?
C28 C27 C33 C31 21.5(11) . . . . ?
C26 C27 C33 C31 169.9(7) . . . . ?
C28 C27 C33 C23 -160.4(7) . . . . ?
C26 C27 C33 C23 -11.9(11) . . . . ?
C32 C31 C33 C27 -176.0(6) . . . . ?
C30 C31 C33 C27 -0.2(10) . . . . ?
C32 C31 C33 C23 5.8(10) . . . . ?
C30 C31 C33 C23 -178.4(6) . . . . ?
C22 C23 C33 C27 174.9(7) . . . . ?
C24 C23 C33 C27 -1.9(11) . . . . ?
C22 C23 C33 C31 -6.9(10) . . . . ?
C24 C23 C33 C31 176.3(7) . . . . ?
C32 O1 C38 C39 167.0(7) . . . . ?
O1 C38 C39 C40 55.0(12) . . . . ?
C38 C39 C40 C41 -176.5(10) . . . . ?
C39 C40 C41 C42 -173.6(12) . . . . ?
C40 C41 C42 C43 -79(2) . . . . ?
B1 C44 C45 C46 15(51) . . . . ?
C4 N1 B1 N2 177.1(6) . . . . ?
C1 N1 B1 N2 4.6(9) . . . . ?
C4 N1 B1 C50 -62.8(8) . . . . ?
C1 N1 B1 C50 124.8(7) . . . . ?
C4 N1 B1 C44 59.9(9) . . . . ?
C1 N1 B1 C44 -112.5(7) . . . . ?
C5 N2 B1 N1 179.5(7) . . . . ?
C8 N2 B1 N1 -6.1(9) . . . . ?
C5 N2 B1 C50 57.3(9) . . . . ?
C8 N2 B1 C50 -128.3(7) . . . . ?
C5 N2 B1 C44 -63.3(9) . . . . ?
C8 N2 B1 C44 111.1(7) . . . . ?
C51 C50 B1 N1 -170(6) . . . . ?
C51 C50 B1 N2 -52(7) . . . . ?
C51 C50 B1 C44 68(7) . . . . ?
C45 C44 B1 N1 38(40) . . . . ?
C45 C44 B1 N2 -78(40) . . . . ?
C45 C44 B1 C50 162(40) . . . . ?
C44 C45 C46 O2 -126(14) . . . . ?
C44 C45 C46 O2B -83(15) . . . . ?
O2B C46 O2 C47 -32.6(17) . . . . ?
C45 C46 O2 C47 69.9(16) . . . . ?
C46 O2 C47 C48 163.8(14) . . . . ?
O2 C46 O2B C47B 57(6) . . . . ?
C45 C46 O2B C47B -39(7) . . . . ?
C46 O2B C47B C48 -163(3) . . . . ?
O2 C47 C48 O3 -57(2) . . . . ?
O2 C47 C48 C47B 81(10) . . . . ?
O2B C47B C48 O3 21(8) . . . . ?
O2B C47B C48 C47 -28(5) . . . . ?
C47 C48 O3 C49 -134(2) . . . . ?
C47B C48 O3 C49 -149(4) . . . . ?
B1 C50 C51 C52 67(16) . . . . ?
C50 C51 C52 O4 -151(12) . . . . ?
C51 C52 O4 C53 176.0(11) . . . . ?
C52 O4 C53 C54 135.2(13) . . . . ?
O4 C53 C54 O5 -73.0(15) . . . . ?
C53 C54 O5 C55 -169.8(10) . . . . ?

_diffrn_measured_fraction_theta_max 0.981
_diffrn_reflns_theta_full        20.89
_diffrn_measured_fraction_theta_full 0.981
_refine_diff_density_max         1.156
_refine_diff_density_min         -0.902
_refine_diff_density_rms         0.097

_database_code_depnum_ccdc_archive 'CCDC 934639'
