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

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#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
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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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#  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
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#  data retrieval see:
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#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
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data_shelxl

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H32 B2 N4 O3 Sn, 1.5(C6 H6)'
_chemical_formula_sum            'C37 H41 B2 N4 O3 Sn'
_chemical_formula_weight         730.05

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'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c'
_symmetry_space_group_name_Hall  '-C 2yc'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   24.2243(6)
_cell_length_b                   9.8101(3)
_cell_length_c                   31.3223(4)
_cell_angle_alpha                90
_cell_angle_beta                 103.263(5)
_cell_angle_gamma                90
_cell_volume                     7245.0(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(1)
_cell_measurement_reflns_used    34412
_cell_measurement_theta_min      1
_cell_measurement_theta_max      27.5

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.339
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3000
_exptl_absorpt_coefficient_mu    0.745
# Absorption correction 

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 1 -1 0.050
0 -1 1 0.092
0 0 1 0.113
0 0 -1 0.142
-1 0 1 0.059
1 0 -1 0.041
0 -1 -1 0.158


_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.839
_exptl_absorpt_correction_T_max  0.943
_exptl_absorpt_process_details   
;
Gaussian integration (Coppens, 1970)
;

_diffrn_ambient_temperature      150(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Nonius KappaCCD area detector'
_diffrn_measurement_method       'φ and ω scans to fill the Ewald sphere'
_diffrn_detector_area_resol_mean 9.091
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            34064
_diffrn_reflns_av_R_equivalents  0.0538
_diffrn_reflns_av_sigmaI/netI    0.0419
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_theta_min         1.73
_diffrn_reflns_theta_max         27.50
_reflns_number_total             8224
_reflns_number_gt                6884
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
'COLLECT (Hooft, 1998) and DENZO (Otwinowski & Minor, 1997)'
_computing_cell_refinement       'COLLECT and DENZO'
_computing_data_reduction        'COLLECT and DENZO'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXL-97 (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. 
;

_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)+(0.0150P)²+13.6468P] 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         8224
_refine_ls_number_parameters     397
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0517
_refine_ls_R_factor_gt           0.0368
_refine_ls_wR_factor_ref         0.0677
_refine_ls_wR_factor_gt          0.0637
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_restrained_S_all      1.077
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn1 Sn 0.149618(6) 0.016309(15) 0.108545(5) 0.01894(5) Uani 1 1 d . . .
O2 O 0.27683(6) -0.09127(16) 0.16716(5) 0.0188(3) Uani 1 1 d . . .
O3 O 0.17409(6) -0.08647(16) 0.16492(5) 0.0188(3) Uani 1 1 d . . .
O1 O 0.22890(6) 0.00359(17) 0.09761(5) 0.0246(4) Uani 1 1 d . . .
N4 N 0.25711(7) -0.45583(18) 0.27747(6) 0.0177(4) Uani 1 1 d . . .
N2 N 0.04900(8) -0.0470(2) 0.13106(7) 0.0237(4) Uani 1 1 d . . .
C1 C 0.10186(10) -0.1225(2) 0.06282(8) 0.0212(5) Uani 1 1 d . . .
N1 N 0.14247(8) 0.1101(2) 0.02710(7) 0.0255(5) Uani 1 1 d . . .
C13 C 0.14511(10) 0.2249(2) 0.12520(8) 0.0231(5) Uani 1 1 d . . .
C28 C 0.19715(10) -0.2828(2) 0.23963(8) 0.0244(5) Uani 1 1 d . . .
H28 H 0.1611 -0.2445 0.2324 0.029 Uiso 1 1 d R . .
C19 C 0.33375(10) -0.0414(2) 0.11180(8) 0.0205(5) Uani 1 1 d . . .
C24 C 0.24019(9) -0.2245(2) 0.22281(7) 0.0174(5) Uani 1 1 d . . .
C20 C 0.33760(10) -0.0053(3) 0.06945(8) 0.0267(5) Uani 1 1 d . . .
H20 H 0.3047 0.0104 0.0480 0.032 Uiso 1 1 d R . .
C26 C 0.29937(10) -0.4026(2) 0.26194(8) 0.0253(5) Uani 1 1 d . . .
H26 H 0.3349 -0.4437 0.2694 0.030 Uiso 1 1 d R . .
C27 C 0.20643(10) -0.3957(2) 0.26600(8) 0.0239(5) Uani 1 1 d . . .
H27 H 0.1764 -0.4310 0.2765 0.029 Uiso 1 1 d R . .
C2 C 0.10971(10) -0.1260(2) 0.02007(8) 0.0234(5) Uani 1 1 d . . .
B1 B 0.27463(11) -0.0449(3) 0.12613(9) 0.0192(5) Uani 1 1 d . . .
B2 B 0.23030(11) -0.0951(3) 0.18949(8) 0.0180(5) Uani 1 1 d . . .
N3 N 0.43885(9) -0.0169(2) 0.08770(8) 0.0358(5) Uani 1 1 d . . .
C8 C 0.08724(11) 0.1712(3) 0.00825(9) 0.0315(6) Uani 1 1 d . . .
H8A H 0.0834 0.1871 -0.0225 0.038 Uiso 1 1 d R . .
H8B H 0.0842 0.2562 0.0227 0.038 Uiso 1 1 d R . .
H8C H 0.0577 0.1107 0.0124 0.038 Uiso 1 1 d R . .
C12 C 0.05046(11) -0.0299(3) 0.17759(8) 0.0335(6) Uani 1 1 d . . .
H12A H 0.0184 -0.0754 0.1843 0.040 Uiso 1 1 d R . .
H12B H 0.0490 0.0654 0.1841 0.040 Uiso 1 1 d R . .
H12C H 0.0848 -0.0685 0.1949 0.040 Uiso 1 1 d R . .
C5 C 0.03449(10) -0.3055(3) 0.04557(9) 0.0278(6) Uani 1 1 d . . .
H5 H 0.0092 -0.3654 0.0539 0.033 Uiso 1 1 d R . .
C6 C 0.06302(9) -0.2092(2) 0.07527(8) 0.0219(5) Uani 1 1 d . . .
C25 C 0.29226(10) -0.2901(3) 0.23524(8) 0.0256(5) Uani 1 1 d . . .
H25 H 0.3230 -0.2568 0.2253 0.031 Uiso 1 1 d R . .
C23 C 0.38504(10) -0.0664(3) 0.14101(8) 0.0284(6) Uani 1 1 d . . .
H23 H 0.3856 -0.0914 0.1697 0.034 Uiso 1 1 d R . .
C4 C 0.04394(11) -0.3120(3) 0.00368(9) 0.0294(6) Uani 1 1 d . . .
H4 H 0.0255 -0.3775 -0.0159 0.035 Uiso 1 1 d R . .
C10 C 0.05181(10) -0.1927(2) 0.12042(8) 0.0240(5) Uani 1 1 d . . .
H10A H 0.0162 -0.2364 0.1214 0.029 Uiso 1 1 d R . .
H10B H 0.0818 -0.2366 0.1419 0.029 Uiso 1 1 d R . .
C3 C 0.08047(10) -0.2213(3) -0.00930(8) 0.0272(6) Uani 1 1 d . . .
H3 H 0.0856 -0.2243 -0.0378 0.033 Uiso 1 1 d R . .
C16 C 0.14835(12) 0.5033(3) 0.14451(10) 0.0386(7) Uani 1 1 d . . .
H16 H 0.1494 0.5963 0.1505 0.046 Uiso 1 1 d R . .
C21 C 0.38990(11) 0.0065(3) 0.05939(9) 0.0328(6) Uani 1 1 d . . .
H21 H 0.3910 0.0326 0.0310 0.039 Uiso 1 1 d R . .
C18 C 0.19613(11) 0.2908(3) 0.14363(9) 0.0299(6) Uani 1 1 d . . .
H18 H 0.2297 0.2411 0.1497 0.036 Uiso 1 1 d R . .
C7 C 0.14815(10) -0.0217(3) 0.00649(8) 0.0284(5) Uani 1 1 d . . .
H7A H 0.1872 -0.0524 0.0151 0.034 Uiso 1 1 d R . .
H7B H 0.1383 -0.0118 -0.0252 0.034 Uiso 1 1 d R . .
C14 C 0.09597(11) 0.3026(3) 0.11732(9) 0.0310(6) Uani 1 1 d . . .
H14 H 0.0613 0.2614 0.1054 0.037 Uiso 1 1 d R . .
C9 C 0.18759(11) 0.2044(3) 0.02242(9) 0.0333(6) Uani 1 1 d . . .
H9A H 0.1863 0.2185 -0.0081 0.040 Uiso 1 1 d R . .
H9B H 0.2238 0.1670 0.0366 0.040 Uiso 1 1 d R . .
H9C H 0.1822 0.2899 0.0359 0.040 Uiso 1 1 d R . .
C11 C -0.00353(10) 0.0126(3) 0.10447(9) 0.0318(6) Uani 1 1 d . . .
H11A H -0.0021 0.0124 0.0741 0.038 Uiso 1 1 d R . .
H11B H -0.0073 0.1046 0.1139 0.038 Uiso 1 1 d R . .
H11C H -0.0355 -0.0401 0.1082 0.038 Uiso 1 1 d R . .
C15 C 0.09767(12) 0.4400(3) 0.12675(10) 0.0391(7) Uani 1 1 d . . .
H15 H 0.0643 0.4903 0.1213 0.047 Uiso 1 1 d R . .
C22 C 0.43565(11) -0.0541(3) 0.12803(9) 0.0373(7) Uani 1 1 d . . .
H22 H 0.4693 -0.0723 0.1484 0.045 Uiso 1 1 d R . .
C17 C 0.19760(12) 0.4282(3) 0.15311(10) 0.0367(7) Uani 1 1 d . . .
H17 H 0.2320 0.4704 0.1653 0.044 Uiso 1 1 d R . .
C29 C 0.3808(2) 0.3118(5) 0.16739(18) 0.0774(13) Uani 1 1 d . . .
H29 H 0.3919 0.2241 0.1769 0.093 Uiso 1 1 d R . .
C32 C 0.34873(19) 0.5675(4) 0.1394(2) 0.0837(16) Uani 1 1 d . . .
H32 H 0.3379 0.6555 0.1301 0.100 Uiso 1 1 d R . .
C30 C 0.3445(2) 0.3303(4) 0.12844(16) 0.0727(12) Uani 1 1 d . . .
H30 H 0.3304 0.2551 0.1113 0.087 Uiso 1 1 d R . .
C31 C 0.32719(18) 0.4572(4) 0.11412(14) 0.0697(11) Uani 1 1 d . . .
H31 H 0.3015 0.4695 0.0874 0.084 Uiso 1 1 d R . .
C33 C 0.3864(2) 0.5472(6) 0.1784(2) 0.0955(19) Uani 1 1 d . . .
H33 H 0.4012 0.6216 0.1957 0.115 Uiso 1 1 d R . .
C34 C 0.40201(18) 0.4183(6) 0.19245(15) 0.0807(14) Uani 1 1 d . . .
H34 H 0.4273 0.4053 0.2193 0.097 Uiso 1 1 d 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
Sn1 O3 2.0015(15) . ?
Sn1 O1 2.0305(15) . ?
Sn1 C1 2.117(2) . ?
Sn1 C13 2.120(2) . ?
O2 B1 1.353(3) . ?
O2 B2 1.457(3) . ?
O3 B2 1.405(3) . ?
O1 B1 1.341(3) . ?
N4 C26 1.336(3) . ?
N4 C27 1.335(3) . ?
N4 B2 1.699(3) 4_545 ?
N2 C12 1.459(3) . ?
N2 C10 1.473(3) . ?
N2 C11 1.473(3) . ?
C1 C6 1.389(3) . ?
C1 C2 1.395(3) . ?
N1 C8 1.461(3) . ?
N1 C9 1.465(3) . ?
N1 C7 1.466(3) . ?
C13 C14 1.387(3) . ?
C13 C18 1.397(3) . ?
C28 C27 1.369(3) . ?
C28 C24 1.394(3) . ?
C28 H28 0.9302 . ?
C19 C23 1.385(3) . ?
C19 C20 1.396(3) . ?
C19 B1 1.596(3) . ?
C24 C25 1.390(3) . ?
C24 B2 1.626(3) . ?
C20 C21 1.379(3) . ?
C20 H20 0.9300 . ?
C26 C25 1.371(3) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C2 C3 1.387(3) . ?
C2 C7 1.509(3) . ?
B2 N4 1.699(3) 4 ?
N3 C21 1.328(3) . ?
N3 C22 1.334(4) . ?
C8 H8A 0.9599 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9603 . ?
C12 H12A 0.9598 . ?
C12 H12B 0.9601 . ?
C12 H12C 0.9601 . ?
C5 C4 1.384(4) . ?
C5 C6 1.393(3) . ?
C5 H5 0.9299 . ?
C6 C10 1.509(3) . ?
C25 H25 0.9301 . ?
C23 C22 1.383(4) . ?
C23 H23 0.9300 . ?
C4 C3 1.380(4) . ?
C4 H4 0.9300 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9701 . ?
C3 H3 0.9301 . ?
C16 C15 1.374(4) . ?
C16 C17 1.375(4) . ?
C16 H16 0.9300 . ?
C21 H21 0.9300 . ?
C18 C17 1.379(4) . ?
C18 H18 0.9300 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9702 . ?
C14 C15 1.378(4) . ?
C14 H14 0.9299 . ?
C9 H9A 0.9601 . ?
C9 H9B 0.9602 . ?
C9 H9C 0.9603 . ?
C11 H11A 0.9601 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9601 . ?
C15 H15 0.9295 . ?
C22 H22 0.9300 . ?
C17 H17 0.9298 . ?
C29 C34 1.337(6) . ?
C29 C30 1.343(6) . ?
C29 H29 0.9299 . ?
C32 C33 1.361(7) . ?
C32 C31 1.372(6) . ?
C32 H32 0.9300 . ?
C30 C31 1.356(6) . ?
C30 H30 0.9299 . ?
C31 H31 0.9299 . ?
C33 C34 1.363(7) . ?
C33 H33 0.9299 . ?
C34 H34 0.9300 . ?

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
O3 Sn1 O1 91.01(6) . . ?
O3 Sn1 C1 106.15(8) . . ?
O1 Sn1 C1 103.74(8) . . ?
O3 Sn1 C13 106.89(8) . . ?
O1 Sn1 C13 101.82(8) . . ?
C1 Sn1 C13 137.38(9) . . ?
B1 O2 B2 126.78(18) . . ?
B2 O3 Sn1 124.58(14) . . ?
B1 O1 Sn1 125.33(15) . . ?
C26 N4 C27 117.6(2) . . ?
C26 N4 B2 119.39(18) . 4_545 ?
C27 N4 B2 123.01(18) . 4_545 ?
C12 N2 C10 110.2(2) . . ?
C12 N2 C11 109.81(19) . . ?
C10 N2 C11 109.67(19) . . ?
C6 C1 C2 120.3(2) . . ?
C6 C1 Sn1 120.27(17) . . ?
C2 C1 Sn1 119.44(17) . . ?
C8 N1 C9 109.6(2) . . ?
C8 N1 C7 110.7(2) . . ?
C9 N1 C7 111.4(2) . . ?
C14 C13 C18 117.4(2) . . ?
C14 C13 Sn1 125.25(19) . . ?
C18 C13 Sn1 117.25(17) . . ?
C27 C28 C24 121.8(2) . . ?
C27 C28 H28 119.3 . . ?
C24 C28 H28 119.0 . . ?
C23 C19 C20 115.3(2) . . ?
C23 C19 B1 122.5(2) . . ?
C20 C19 B1 122.2(2) . . ?
C25 C24 C28 114.4(2) . . ?
C25 C24 B2 122.1(2) . . ?
C28 C24 B2 123.4(2) . . ?
C21 C20 C19 120.2(2) . . ?
C21 C20 H20 119.9 . . ?
C19 C20 H20 119.8 . . ?
N4 C26 C25 122.5(2) . . ?
N4 C26 H26 118.6 . . ?
C25 C26 H26 118.9 . . ?
N4 C27 C28 122.2(2) . . ?
N4 C27 H27 119.0 . . ?
C28 C27 H27 118.7 . . ?
C3 C2 C1 119.5(2) . . ?
C3 C2 C7 121.6(2) . . ?
C1 C2 C7 118.9(2) . . ?
O1 B1 O2 126.8(2) . . ?
O1 B1 C19 117.5(2) . . ?
O2 B1 C19 115.6(2) . . ?
O3 B2 O2 119.7(2) . . ?
O3 B2 C24 112.36(19) . . ?
O2 B2 C24 108.20(18) . . ?
O3 B2 N4 107.52(17) . 4 ?
O2 B2 N4 102.77(17) . 4 ?
C24 B2 N4 104.92(17) . 4 ?
C21 N3 C22 116.3(2) . . ?
N1 C8 H8A 109.9 . . ?
N1 C8 H8B 109.1 . . ?
H8A C8 H8B 109.5 . . ?
N1 C8 H8C 109.5 . . ?
H8A C8 H8C 109.4 . . ?
H8B C8 H8C 109.4 . . ?
N2 C12 H12A 109.3 . . ?
N2 C12 H12B 109.4 . . ?
H12A C12 H12B 109.5 . . ?
N2 C12 H12C 109.7 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C4 C5 C6 120.0(2) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 H5 119.9 . . ?
C1 C6 C5 119.5(2) . . ?
C1 C6 C10 118.5(2) . . ?
C5 C6 C10 122.0(2) . . ?
C26 C25 C24 121.5(2) . . ?
C26 C25 H25 119.3 . . ?
C24 C25 H25 119.2 . . ?
C22 C23 C19 120.8(2) . . ?
C22 C23 H23 119.4 . . ?
C19 C23 H23 119.8 . . ?
C3 C4 C5 120.4(2) . . ?
C3 C4 H4 119.6 . . ?
C5 C4 H4 119.9 . . ?
N2 C10 C6 110.09(19) . . ?
N2 C10 H10A 109.5 . . ?
C6 C10 H10A 109.5 . . ?
N2 C10 H10B 109.8 . . ?
C6 C10 H10B 109.7 . . ?
H10A C10 H10B 108.2 . . ?
C4 C3 C2 120.2(2) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C15 C16 C17 119.4(3) . . ?
C15 C16 H16 120.3 . . ?
C17 C16 H16 120.3 . . ?
N3 C21 C20 124.0(2) . . ?
N3 C21 H21 118.0 . . ?
C20 C21 H21 118.0 . . ?
C17 C18 C13 121.2(2) . . ?
C17 C18 H18 119.4 . . ?
C13 C18 H18 119.4 . . ?
N1 C7 C2 110.34(19) . . ?
N1 C7 H7A 109.6 . . ?
C2 C7 H7A 109.7 . . ?
N1 C7 H7B 109.6 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 108.1 . . ?
C15 C14 C13 121.1(3) . . ?
C15 C14 H14 119.4 . . ?
C13 C14 H14 119.4 . . ?
N1 C9 H9A 109.6 . . ?
N1 C9 H9B 109.6 . . ?
H9A C9 H9B 109.5 . . ?
N1 C9 H9C 109.2 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.4 . . ?
N2 C11 H11A 109.7 . . ?
N2 C11 H11B 109.3 . . ?
H11A C11 H11B 109.5 . . ?
N2 C11 H11C 109.4 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C16 C15 C14 120.6(3) . . ?
C16 C15 H15 119.6 . . ?
C14 C15 H15 119.9 . . ?
N3 C22 C23 123.4(2) . . ?
N3 C22 H22 118.1 . . ?
C23 C22 H22 118.5 . . ?
C18 C17 C16 120.2(3) . . ?
C18 C17 H17 120.0 . . ?
C16 C17 H17 119.8 . . ?
C34 C29 C30 120.7(4) . . ?
C34 C29 H29 119.4 . . ?
C30 C29 H29 119.9 . . ?
C33 C32 C31 119.4(4) . . ?
C33 C32 H32 120.1 . . ?
C31 C32 H32 120.6 . . ?
C31 C30 C29 120.9(4) . . ?
C31 C30 H30 119.5 . . ?
C29 C30 H30 119.6 . . ?
C30 C31 C32 119.0(5) . . ?
C30 C31 H31 120.6 . . ?
C32 C31 H31 120.3 . . ?
C34 C33 C32 120.3(4) . . ?
C34 C33 H33 119.9 . . ?
C32 C33 H33 119.8 . . ?
C29 C34 C33 119.6(5) . . ?
C29 C34 H34 120.6 . . ?
C33 C34 H34 119.8 . . ?

# SQUEEZE RESULTS (APPEND TO CIF)
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.500 -0.039 0.250 173.7 37.2
2 0.500 0.039 0.750 173.7 37.3
3 0.750 0.250 0.000 121.9 6.0
4 0.250 0.250 0.500 122.0 6.0
5 0.000 0.461 0.250 173.7 37.2
6 0.000 0.539 0.750 173.7 37.3
7 0.250 0.750 0.000 121.9 6.0
8 0.750 0.750 0.500 122.0 6.0
_platon_squeeze_details          
;
;


_diffrn_measured_fraction_theta_max 0.988
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.988
_refine_diff_density_max         0.417
_refine_diff_density_min         -0.700
_refine_diff_density_rms         0.080
_database_code_depnum_ccdc_archive 'CCDC 963753'
#######################################################################
#
#                 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_shelxl

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C32 H32 B2 N4 O3 Sn), 3(C7 H8)'
_chemical_formula_sum            'C85 H88 B4 N8 O6 Sn2'
_chemical_formula_weight         1598.25

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'
O O 0.0106 0.0060 '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'
Sn Sn -0.6537 1.4246 '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                   13.521(2)
_cell_length_b                   16.0020(15)
_cell_length_c                   18.2780(19)
_cell_angle_alpha                87.385(10)
_cell_angle_beta                 88.092(11)
_cell_angle_gamma                85.368(10)
_cell_volume                     3935.9(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(1)
_cell_measurement_reflns_used    68075
_cell_measurement_theta_min      1
_cell_measurement_theta_max      27.2

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.32
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.349
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1644
_exptl_absorpt_coefficient_mu    0.693
# Absorption correction 

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 0 0 0.083
1 0 0 0.179
-1 1 0 0.048
0 -1 0 0.155
0 1 -1 0.136
0 -1 1 0.158
0 0 -1 0.279
0 1 1 0.157
1 1 0 0.225


_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.760
_exptl_absorpt_correction_T_max  0.869
_exptl_absorpt_process_details   
;
Gaussian integration (Coppens, 1970)
;

_diffrn_ambient_temperature      150(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Nonius KappaCCD area detector'
_diffrn_measurement_method       'φ and ω scans to fill the Ewald sphere'
_diffrn_detector_area_resol_mean 9.091
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            67690
_diffrn_reflns_av_R_equivalents  0.0699
_diffrn_reflns_av_sigmaI/netI    0.0465
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.51
_diffrn_reflns_theta_max         27.2
_reflns_number_total             17318
_reflns_number_gt                13784
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
'COLLECT (Hooft, 1998) and DENZO (Otwinowski & Minor, 1997)'
_computing_cell_refinement       'COLLECT and DENZO'
_computing_data_reduction        'COLLECT and DENZO'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXL-97 (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. 
;

_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)+(0.0000P)²+49.4839P] 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         17268
_refine_ls_number_parameters     934
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1031
_refine_ls_R_factor_gt           0.0841
_refine_ls_wR_factor_ref         0.1921
_refine_ls_wR_factor_gt          0.1838
_refine_ls_goodness_of_fit_ref   1.214
_refine_ls_restrained_S_all      1.214
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn2 Sn 0.22269(4) 0.66653(3) 0.60041(2) 0.02352(12) Uani 1 1 d . . .
Sn1 Sn 0.26426(4) 0.68609(3) 0.09482(2) 0.02320(12) Uani 1 1 d . . .
O6 O 0.2780(4) 0.5535(3) 0.5604(2) 0.0265(10) Uani 1 1 d . . .
C125 C -0.2382(6) 0.6570(5) 0.2860(4) 0.0331(16) Uani 1 1 d . . .
O1 O 0.3895(4) 0.6730(3) 0.0292(3) 0.0290(11) Uani 1 1 d . . .
O4 O 0.1007(4) 0.6585(3) 0.5384(3) 0.0280(10) Uani 1 1 d . . .
O3 O 0.2268(4) 0.5744(3) 0.0580(2) 0.0250(10) Uani 1 1 d . . .
O5 O 0.1526(4) 0.5339(3) 0.4748(2) 0.0259(10) Uani 1 1 d . . .
O2 O 0.3612(4) 0.5441(3) -0.0260(2) 0.0263(10) Uani 1 1 d . . .
C1 C 0.3103(5) 0.6504(4) 0.2019(3) 0.0238(13) Uani 1 1 d . . .
N5 N 0.3816(4) 0.6300(4) 0.6720(3) 0.0279(12) Uani 1 1 d . . .
C26 C 0.2447(5) 0.4336(4) 0.0000(3) 0.0227(13) Uani 1 1 d . . .
C126 C 0.2800(5) 0.4140(4) 0.4987(3) 0.0245(14) Uani 1 1 d . . .
C101 C 0.1795(5) 0.6292(4) 0.7080(3) 0.0228(13) Uani 1 1 d . . .
C6 C 0.2465(6) 0.6057(4) 0.2463(3) 0.0254(14) Uani 1 1 d . . .
C19 C 0.4992(5) 0.6247(4) -0.0789(3) 0.0215(13) Uani 1 1 d . . .
N1 N 0.3912(5) 0.7950(4) 0.1424(3) 0.0293(13) Uani 1 1 d . . .
C122 C -0.1543(5) 0.6458(4) 0.3334(4) 0.0258(14) Uani 1 1 d . . .
C113 C 0.2873(6) 0.7613(4) 0.5349(4) 0.0298(15) Uani 1 1 d . . .
C119 C 0.0032(5) 0.6208(4) 0.4297(4) 0.0269(14) Uani 1 1 d . . .
C29 C 0.1816(5) 0.2754(4) -0.0307(4) 0.0266(14) Uani 1 1 d . . .
C24 C 0.5319(5) 0.5572(4) -0.1218(3) 0.0232(13) Uani 1 1 d . . .
H24 H 0.5005 0.5076 -0.1166 0.028 Uiso 1 1 d R . .
N6 N 0.0870(5) 0.7798(4) 0.6541(3) 0.0291(13) Uani 1 1 d . . .
C124 C -0.0221(5) 0.5564(4) 0.3863(4) 0.0252(14) Uani 1 1 d . . .
H124 H 0.0145 0.5046 0.3893 0.030 Uiso 1 1 d R . .
C13 C 0.1833(5) 0.7790(4) 0.0303(4) 0.0260(14) Uani 1 1 d . . .
C102 C 0.2477(6) 0.5770(4) 0.7490(4) 0.0265(14) Uani 1 1 d . . .
C103 C 0.2154(6) 0.5470(5) 0.8180(4) 0.0353(17) Uani 1 1 d . . .
H103 H 0.2588 0.5125 0.8466 0.042 Uiso 1 1 d R . .
C106 C 0.0859(5) 0.6548(4) 0.7358(4) 0.0255(14) Uani 1 1 d . . .
C23 C 0.6100(5) 0.5626(4) -0.1717(4) 0.0251(14) Uani 1 1 d . . .
H23 H 0.6299 0.5173 -0.2003 0.030 Uiso 1 1 d R . .
C31 C 0.1594(5) 0.4032(4) 0.0353(4) 0.0273(14) Uani 1 1 d . . .
H31 H 0.1218 0.4370 0.0676 0.033 Uiso 1 1 d R . .
B3 B 0.0913(6) 0.6050(5) 0.4858(4) 0.0239(15) Uani 1 1 d . . .
C28 C 0.2660(6) 0.3039(4) -0.0639(4) 0.0277(14) Uani 1 1 d . . .
H28 H 0.3028 0.2704 -0.0969 0.033 Uiso 1 1 d R . .
C123 C -0.0999(5) 0.5680(4) 0.3384(4) 0.0282(15) Uani 1 1 d . . .
H123 H -0.1153 0.5244 0.3100 0.034 Uiso 1 1 d R . .
C127 C 0.2368(6) 0.3688(4) 0.4473(4) 0.0313(16) Uani 1 1 d . . .
H127 H 0.1862 0.3945 0.4190 0.038 Uiso 1 1 d R . .
C2 C 0.4014(6) 0.6712(4) 0.2251(4) 0.0282(15) Uani 1 1 d . . .
N2 N 0.1084(4) 0.6592(4) 0.1711(3) 0.0297(13) Uani 1 1 d . . .
C27 C 0.2975(5) 0.3798(4) -0.0483(4) 0.0285(15) Uani 1 1 d . . .
H27 H 0.3561 0.3960 -0.0707 0.034 Uiso 1 1 d R . .
C109 C 0.4695(6) 0.6057(5) 0.6276(4) 0.0360(17) Uani 1 1 d . . .
109A H 0.4854 0.6514 0.5947 0.043 Uiso 1 1 d R . .
109B H 0.4574 0.5581 0.6000 0.043 Uiso 1 1 d R . .
109C H 0.5240 0.5910 0.6593 0.043 Uiso 1 1 d R . .
C20 C 0.5483(5) 0.6976(4) -0.0882(4) 0.0277(14) Uani 1 1 d . . .
H20 H 0.5279 0.7435 -0.0606 0.033 Uiso 1 1 d R . .
C129 C 0.3497(6) 0.2486(5) 0.4729(4) 0.0352(17) Uani 1 1 d . . .
C107 C 0.3501(6) 0.5580(5) 0.7181(4) 0.0306(15) Uani 1 1 d . . .
107A H 0.3958 0.5458 0.7577 0.037 Uiso 1 1 d R . .
107B H 0.3514 0.5087 0.6889 0.037 Uiso 1 1 d R . .
N7 N -0.3046(5) 0.6651(5) 0.2487(4) 0.0444(17) Uani 1 1 d . . .
C21 C 0.6274(5) 0.7041(5) -0.1379(4) 0.0295(15) Uani 1 1 d . . .
H21 H 0.6596 0.7534 -0.1434 0.035 Uiso 1 1 d R . .
C22 C 0.6589(5) 0.6354(4) -0.1793(4) 0.0264(14) Uani 1 1 d . . .
B4 B 0.2365(5) 0.5077(5) 0.5143(4) 0.0219(14) Uani 1 1 d . . .
C30 C 0.1290(6) 0.3243(5) 0.0211(4) 0.0329(16) Uani 1 1 d . . .
H30 H 0.0758 0.3029 0.0471 0.039 Uiso 1 1 d R . .
C110 C 0.0230(5) 0.7197(5) 0.6917(4) 0.0296(15) Uani 1 1 d . . .
110A H -0.0130 0.6921 0.6560 0.036 Uiso 1 1 d R . .
110B H -0.0249 0.7493 0.7238 0.036 Uiso 1 1 d R . .
C5 C 0.2792(6) 0.5745(5) 0.3164(4) 0.0361(18) Uani 1 1 d . . .
H5 H 0.2384 0.5438 0.3475 0.043 Uiso 1 1 d R . .
C115 C 0.3547(6) 0.8951(5) 0.5105(5) 0.042(2) Uani 1 1 d . . .
H115 H 0.3738 0.9451 0.5275 0.050 Uiso 1 1 d R . .
C131 C 0.3592(6) 0.3746(5) 0.5374(4) 0.0296(15) Uani 1 1 d . . .
H131 H 0.3892 0.4046 0.5718 0.036 Uiso 1 1 d R . .
C121 C -0.1291(6) 0.7113(5) 0.3754(4) 0.0305(15) Uani 1 1 d . . .
H121 H -0.1643 0.7636 0.3712 0.037 Uiso 1 1 d R . .
B1 B 0.4108(6) 0.6148(5) -0.0209(4) 0.0242(15) Uani 1 1 d . . .
C120 C -0.0516(6) 0.6982(4) 0.4227(4) 0.0302(15) Uani 1 1 d . . .
H120 H -0.0360 0.7418 0.4511 0.036 Uiso 1 1 d R . .
C25 C 0.7441(6) 0.6395(5) -0.2286(4) 0.0312(16) Uani 1 1 d . . .
C108 C 0.4016(6) 0.6984(5) 0.7188(4) 0.0370(17) Uani 1 1 d . . .
108A H 0.4497 0.6778 0.7541 0.044 Uiso 1 1 d R . .
108B H 0.3411 0.7179 0.7438 0.044 Uiso 1 1 d R . .
108C H 0.4268 0.7438 0.6896 0.044 Uiso 1 1 d R . .
C130 C 0.3937(6) 0.2923(5) 0.5260(4) 0.0370(17) Uani 1 1 d . . .
H130 H 0.4452 0.2668 0.5537 0.044 Uiso 1 1 d R . .
C7 C 0.4600(6) 0.7298(5) 0.1774(4) 0.0327(16) Uani 1 1 d . . .
H7A H 0.5060 0.7559 0.2071 0.039 Uiso 1 1 d R . .
H7B H 0.4981 0.6989 0.1401 0.039 Uiso 1 1 d R . .
C9 C 0.3487(6) 0.8524(5) 0.1986(4) 0.0369(18) Uani 1 1 d . . .
H9A H 0.4015 0.8744 0.2237 0.044 Uiso 1 1 d R . .
H9B H 0.3089 0.8214 0.2329 0.044 Uiso 1 1 d R . .
H9C H 0.3082 0.8979 0.1761 0.044 Uiso 1 1 d R . .
C12 C 0.0777(6) 0.7337(5) 0.2130(5) 0.0405(19) Uani 1 1 d . . .
H12A H 0.0475 0.7767 0.1806 0.049 Uiso 1 1 d R . .
H12B H 0.1348 0.7539 0.2342 0.049 Uiso 1 1 d R . .
H12C H 0.0308 0.7195 0.2512 0.049 Uiso 1 1 d R . .
C10 C 0.1471(6) 0.5884(5) 0.2202(4) 0.0310(16) Uani 1 1 d . . .
H10A H 0.1017 0.5807 0.2617 0.037 Uiso 1 1 d R . .
H10B H 0.1532 0.5372 0.1934 0.037 Uiso 1 1 d R . .
C11 C 0.0257(6) 0.6353(5) 0.1300(5) 0.0394(18) Uani 1 1 d . . .
H11A H -0.0293 0.6256 0.1631 0.047 Uiso 1 1 d R . .
H11B H 0.0453 0.5849 0.1049 0.047 Uiso 1 1 d R . .
H11C H 0.0062 0.6796 0.0949 0.047 Uiso 1 1 d R . .
C105 C 0.0542(6) 0.6229(5) 0.8038(4) 0.0333(16) Uani 1 1 d . . .
H105 H -0.0095 0.6376 0.8220 0.040 Uiso 1 1 d R . .
C32 C 0.1469(6) 0.1972(5) -0.0500(4) 0.0358(17) Uani 1 1 d . . .
C15 C 0.0946(7) 0.8101(6) -0.0822(4) 0.0421(19) Uani 1 1 d . . .
H15 H 0.0686 0.7918 -0.1246 0.051 Uiso 1 1 d R . .
C112 C 0.0318(7) 0.8319(5) 0.5994(5) 0.0414(19) Uani 1 1 d . . .
112A H 0.0018 0.7967 0.5668 0.050 Uiso 1 1 d R . .
112B H 0.0760 0.8665 0.5720 0.050 Uiso 1 1 d R . .
112C H -0.0189 0.8669 0.6237 0.050 Uiso 1 1 d R . .
C8 C 0.4441(6) 0.8433(5) 0.0856(4) 0.0390(18) Uani 1 1 d . . .
H8A H 0.4003 0.8880 0.0653 0.047 Uiso 1 1 d R . .
H8B H 0.4679 0.8067 0.0476 0.047 Uiso 1 1 d R . .
H8C H 0.4993 0.8665 0.1069 0.047 Uiso 1 1 d R . .
C14 C 0.1458(6) 0.7526(5) -0.0345(4) 0.0359(17) Uani 1 1 d . . .
H14 H 0.1552 0.6966 -0.0463 0.043 Uiso 1 1 d R . .
C3 C 0.4331(6) 0.6399(5) 0.2943(4) 0.0376(18) Uani 1 1 d . . .
H3 H 0.4945 0.6517 0.3110 0.045 Uiso 1 1 d R . .
C16 C 0.0816(7) 0.8940(6) -0.0662(5) 0.046(2) Uani 1 1 d . . .
H16 H 0.0489 0.9323 -0.0987 0.055 Uiso 1 1 d R . .
C33 C 0.0777(8) 0.0670(5) 0.6110(6) 0.051(2) Uani 1 1 d . . .
C128 C 0.2712(7) 0.2856(5) 0.4346(5) 0.0392(18) Uani 1 1 d . . .
H128 H 0.2387 0.2548 0.4023 0.047 Uiso 1 1 d R . .
C111 C 0.1263(7) 0.8335(5) 0.7076(5) 0.0387(18) Uani 1 1 d . . .
111A H 0.1679 0.8725 0.6830 0.046 Uiso 1 1 d R . .
111B H 0.1645 0.7989 0.7424 0.046 Uiso 1 1 d R . .
111C H 0.0722 0.8638 0.7327 0.046 Uiso 1 1 d R . .
C117 C 0.3325(9) 0.8078(6) 0.4122(5) 0.058(3) Uani 1 1 d . . .
H117 H 0.3386 0.7976 0.3625 0.069 Uiso 1 1 d R . .
B2 B 0.2775(6) 0.5234(5) 0.0141(4) 0.0253(16) Uani 1 1 d . . .
C114 C 0.3197(6) 0.8346(5) 0.5590(4) 0.0370(17) Uani 1 1 d . . .
H114 H 0.3190 0.8435 0.6090 0.044 Uiso 1 1 d R . .
C104 C 0.1198(7) 0.5684(5) 0.8443(4) 0.0400(19) Uani 1 1 d . . .
H104 H 0.0990 0.5455 0.8894 0.048 Uiso 1 1 d R . .
C18 C 0.1681(6) 0.8637(5) 0.0458(5) 0.0367(17) Uani 1 1 d . . .
H18 H 0.1920 0.8824 0.0888 0.044 Uiso 1 1 d R . .
C41 C 0.2131(8) 0.1000(6) 0.1225(6) 0.059(3) Uani 1 1 d . . .
H41 H 0.1707 0.1073 0.0832 0.070 Uiso 1 1 d R . .
C38 C 0.1141(8) 0.0592(5) 0.6819(6) 0.053(2) Uani 1 1 d . . .
H38 H 0.1824 0.0551 0.6881 0.064 Uiso 1 1 d R . .
C118 C 0.2964(7) 0.7482(5) 0.4603(4) 0.045(2) Uani 1 1 d . . .
H118 H 0.2782 0.6983 0.4425 0.054 Uiso 1 1 d R . .
C4 C 0.3716(7) 0.5911(5) 0.3378(4) 0.043(2) Uani 1 1 d . . .
H4 H 0.3940 0.5686 0.3826 0.051 Uiso 1 1 d R . .
C17 C 0.1181(7) 0.9205(5) -0.0027(5) 0.048(2) Uani 1 1 d . . .
H17 H 0.1082 0.9768 0.0083 0.057 Uiso 1 1 d R . .
C40 C 0.3117(8) 0.0796(5) 0.1105(6) 0.053(2) Uani 1 1 d . . .
C52 C 0.3205(8) 0.0434(7) 0.8178(6) 0.059(3) Uani 1 1 d . . .
H52 H 0.2913 0.0500 0.8642 0.070 Uiso 1 1 d R . .
C46 C 0.3568(9) 0.0700(7) 0.0365(6) 0.063(3) Uani 1 1 d . . .
H46A H 0.3229 0.0306 0.0105 0.075 Uiso 1 1 d R . .
H46B H 0.4252 0.0498 0.0411 0.075 Uiso 1 1 d R . .
H46C H 0.3527 0.1233 0.0099 0.075 Uiso 1 1 d R . .
C47 C 0.3535(8) -0.0364(7) 0.7961(6) 0.059(3) Uani 1 1 d . . .
C51 C 0.3303(9) 0.1141(7) 0.7738(6) 0.064(3) Uani 1 1 d . . .
H51 H 0.3037 0.1661 0.7889 0.077 Uiso 1 1 d R . .
C36 C -0.0477(11) 0.0621(8) 0.7347(8) 0.081(3) Uani 1 1 d . . .
H36 H -0.0911 0.0631 0.7753 0.097 Uiso 1 1 d R . .
C132 C 0.3842(7) 0.1625(5) 0.4569(6) 0.048(2) Uani 1 1 d . . .
C45 C 0.3723(8) 0.0708(6) 0.1735(6) 0.056(3) Uani 1 1 d . . .
H45 H 0.4398 0.0554 0.1673 0.068 Uiso 1 1 d R . .
C116 C 0.3599(7) 0.8825(5) 0.4374(5) 0.049(2) Uani 1 1 d . . .
H116 H 0.3817 0.9237 0.4046 0.058 Uiso 1 1 d R . .
C48 C 0.4012(8) -0.0402(7) 0.7261(6) 0.063(3) Uani 1 1 d . . .
H48 H 0.4256 -0.0918 0.7086 0.075 Uiso 1 1 d R . .
C34 C -0.0246(9) 0.0720(6) 0.6042(8) 0.071(3) Uani 1 1 d . . .
H34 H -0.0511 0.0772 0.5578 0.085 Uiso 1 1 d R . .
C49 C 0.4121(8) 0.0325(10) 0.6836(7) 0.077(4) Uani 1 1 d . . .
H49 H 0.4431 0.0291 0.6375 0.093 Uiso 1 1 d R . .
C43 C 0.2341(11) 0.1054(9) 0.2540(8) 0.087(3) Uani 1 1 d . . .
H43 H 0.2069 0.1168 0.3002 0.104 Uiso 1 1 d R . .
C44 C 0.3339(10) 0.0831(7) 0.2420(8) 0.079(4) Uani 1 1 d . . .
H44 H 0.3753 0.0760 0.2818 0.095 Uiso 1 1 d R . .
C37 C 0.0511(10) 0.0586(6) 0.7430(7) 0.071(3) Uani 1 1 d . . .
H37 H 0.0759 0.0531 0.7900 0.085 Uiso 1 1 d R . .
C39 C 0.1476(10) 0.0684(7) 0.5448(7) 0.074(3) Uani 1 1 d . . .
H39A H 0.1114 0.0779 0.5004 0.088 Uiso 1 1 d R . .
H39B H 0.1865 0.0156 0.5434 0.088 Uiso 1 1 d R . .
H39C H 0.1906 0.1127 0.5492 0.088 Uiso 1 1 d R . .
C42 C 0.1775(11) 0.1115(9) 0.1927(8) 0.087(3) Uani 1 1 d . . .
H42 H 0.1093 0.1235 0.1985 0.104 Uiso 1 1 d R . .
N4 N 0.1198(6) 0.1362(4) -0.0692(4) 0.0460(17) Uani 1 1 d . . .
N3 N 0.8126(5) 0.6406(5) -0.2664(4) 0.0471(18) Uani 1 1 d . . .
N8 N 0.4082(7) 0.0952(5) 0.4435(6) 0.071(3) Uani 1 1 d . . .
C50 C 0.3778(10) 0.1085(8) 0.7066(8) 0.081(3) Uani 1 1 d . . .
H50 H 0.3880 0.1568 0.6781 0.097 Uiso 1 1 d R . .
C35 C -0.0881(9) 0.0685(7) 0.6672(9) 0.078(4) Uani 1 1 d . . .
H35 H -0.1564 0.0703 0.6615 0.093 Uiso 1 1 d R . .
C53 C 0.3438(10) -0.1126(8) 0.8433(8) 0.087(4) Uani 1 1 d . . .
H53A H 0.3678 -0.1036 0.8910 0.104 Uiso 1 1 d R . .
H53B H 0.3827 -0.1587 0.8221 0.104 Uiso 1 1 d R . .
H53C H 0.2756 -0.1251 0.8477 0.104 Uiso 1 1 d 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
Sn2 O4 2.048(5) . ?
Sn2 O6 2.058(5) . ?
Sn2 C101 2.106(6) . ?
Sn2 C113 2.115(7) . ?
Sn2 N5 2.566(6) . ?
Sn1 O3 2.045(4) . ?
Sn1 O1 2.045(5) . ?
Sn1 C13 2.113(7) . ?
Sn1 C1 2.113(7) . ?
Sn1 N2 2.542(6) . ?
O6 B4 1.310(9) . ?
C125 N7 1.140(10) . ?
C125 C122 1.446(10) . ?
O1 B1 1.343(9) . ?
O4 B3 1.331(9) . ?
O3 B2 1.308(10) . ?
O5 B3 1.371(9) . ?
O5 B4 1.390(9) . ?
O2 B1 1.369(9) . ?
O2 B2 1.383(9) . ?
C1 C6 1.384(9) . ?
C1 C2 1.386(10) . ?
N5 C109 1.453(10) . ?
N5 C108 1.467(9) . ?
N5 C107 1.478(9) . ?
C26 C27 1.400(10) . ?
C26 C31 1.412(9) . ?
C26 B2 1.572(10) . ?
C126 C127 1.383(10) . ?
C126 C131 1.396(10) . ?
C126 B4 1.600(10) . ?
C101 C106 1.386(10) . ?
C101 C102 1.404(10) . ?
C6 C5 1.425(10) . ?
C6 C10 1.492(11) . ?
C19 C20 1.389(9) . ?
C19 C24 1.397(9) . ?
C19 B1 1.584(10) . ?
N1 C8 1.467(9) . ?
N1 C7 1.478(10) . ?
N1 C9 1.480(9) . ?
C122 C123 1.394(10) . ?
C122 C121 1.396(10) . ?
C113 C118 1.389(10) . ?
C113 C114 1.381(11) . ?
C119 C120 1.394(10) . ?
C119 C124 1.399(10) . ?
C119 B3 1.594(10) . ?
C29 C28 1.375(10) . ?
C29 C30 1.395(10) . ?
C29 C32 1.435(10) . ?
C24 C23 1.378(9) . ?
C24 H24 0.9300 . ?
N6 C112 1.457(9) . ?
N6 C111 1.471(10) . ?
N6 C110 1.477(9) . ?
C124 C123 1.386(10) . ?
C124 H124 0.9299 . ?
C13 C18 1.395(10) . ?
C13 C14 1.399(10) . ?
C102 C103 1.397(10) . ?
C102 C107 1.491(11) . ?
C103 C104 1.387(12) . ?
C103 H103 0.9301 . ?
C106 C105 1.390(9) . ?
C106 C110 1.509(10) . ?
C23 C22 1.384(9) . ?
C23 H23 0.9300 . ?
C31 C30 1.397(10) . ?
C31 H31 0.9300 . ?
C28 C27 1.363(10) . ?
C28 H28 0.9301 . ?
C123 H123 0.9300 . ?
C127 C128 1.401(10) . ?
C127 H127 0.9301 . ?
C2 C3 1.407(10) . ?
C2 C7 1.506(10) . ?
N2 C11 1.454(10) . ?
N2 C12 1.470(9) . ?
N2 C10 1.485(9) . ?
C27 H27 0.9300 . ?
C109 109A 0.9599 . ?
C109 109B 0.9597 . ?
C109 109C 0.9601 . ?
C20 C21 1.387(10) . ?
C20 H20 0.9301 . ?
C129 C128 1.370(12) . ?
C129 C130 1.398(11) . ?
C129 C132 1.457(11) . ?
C107 107A 0.9699 . ?
C107 107B 0.9700 . ?
C21 C22 1.394(10) . ?
C21 H21 0.9300 . ?
C22 C25 1.442(10) . ?
C30 H30 0.9301 . ?
C110 110A 0.9699 . ?
C110 110B 0.9701 . ?
C5 C4 1.371(13) . ?
C5 H5 0.9299 . ?
C115 C116 1.359(13) . ?
C115 C114 1.384(11) . ?
C115 H115 0.9302 . ?
C131 C130 1.383(11) . ?
C131 H131 0.9299 . ?
C121 C120 1.379(10) . ?
C121 H121 0.9300 . ?
C120 H120 0.9300 . ?
C25 N3 1.138(10) . ?
C108 108A 0.9600 . ?
C108 108B 0.9598 . ?
C108 108C 0.9601 . ?
C130 H130 0.9299 . ?
C7 H7A 0.9701 . ?
C7 H7B 0.9698 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9599 . ?
C9 H9C 0.9601 . ?
C12 H12A 0.9599 . ?
C12 H12B 0.9599 . ?
C12 H12C 0.9602 . ?
C10 H10A 0.9699 . ?
C10 H10B 0.9700 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9601 . ?
C11 H11C 0.9599 . ?
C105 C104 1.398(12) . ?
C105 H105 0.9300 . ?
C32 N4 1.143(10) . ?
C15 C16 1.382(12) . ?
C15 C14 1.397(11) . ?
C15 H15 0.9300 . ?
C112 112A 0.9599 . ?
C112 112B 0.9600 . ?
C112 112C 0.9600 . ?
C8 H8A 0.9599 . ?
C8 H8B 0.9599 . ?
C8 H8C 0.9600 . ?
C14 H14 0.9299 . ?
C3 C4 1.392(12) . ?
C3 H3 0.9300 . ?
C16 C17 1.373(13) . ?
C16 H16 0.9300 . ?
C33 C34 1.388(15) . ?
C33 C38 1.398(14) . ?
C33 C39 1.512(16) . ?
C128 H128 0.9302 . ?
C111 111A 0.9601 . ?
C111 111B 0.9600 . ?
C111 111C 0.9600 . ?
C117 C118 1.375(12) . ?
C117 C116 1.383(14) . ?
C117 H117 0.9301 . ?
C114 H114 0.9300 . ?
C104 H104 0.9300 . ?
C18 C17 1.392(11) . ?
C18 H18 0.9300 . ?
C41 C40 1.359(14) . ?
C41 C42 1.371(16) . ?
C41 H41 0.9301 . ?
C38 C37 1.382(16) . ?
C38 H38 0.9300 . ?
C118 H118 0.9300 . ?
C4 H4 0.9301 . ?
C17 H17 0.9301 . ?
C40 C45 1.430(15) . ?
C40 C46 1.475(14) . ?
C52 C51 1.370(16) . ?
C52 C47 1.389(14) . ?
C52 H52 0.9299 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9599 . ?
C46 H46C 0.9601 . ?
C47 C48 1.416(15) . ?
C47 C53 1.473(17) . ?
C51 C50 1.369(17) . ?
C51 H51 0.9300 . ?
C36 C37 1.345(18) . ?
C36 C35 1.362(19) . ?
C36 H36 0.9299 . ?
C132 N8 1.134(11) . ?
C45 C44 1.357(17) . ?
C45 H45 0.9300 . ?
C116 H116 0.9300 . ?
C48 C49 1.384(18) . ?
C48 H48 0.9299 . ?
C34 C35 1.415(18) . ?
C34 H34 0.9300 . ?
C49 C50 1.347(18) . ?
C49 H49 0.9301 . ?
C43 C44 1.381(18) . ?
C43 C42 1.373(19) . ?
C43 H43 0.9300 . ?
C44 H44 0.9301 . ?
C37 H37 0.9299 . ?
C39 H39A 0.9601 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9601 . ?
C42 H42 0.9300 . ?
C50 H50 0.9301 . ?
C35 H35 0.9301 . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9601 . ?

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
O4 Sn2 O6 87.66(19) . . ?
O4 Sn2 C101 105.7(2) . . ?
O6 Sn2 C101 101.0(2) . . ?
O4 Sn2 C113 97.0(2) . . ?
O6 Sn2 C113 106.7(2) . . ?
C101 Sn2 C113 144.7(3) . . ?
O4 Sn2 N5 163.02(19) . . ?
O6 Sn2 N5 76.29(19) . . ?
C101 Sn2 N5 72.6(2) . . ?
C113 Sn2 N5 93.0(2) . . ?
O3 Sn1 O1 87.58(19) . . ?
O3 Sn1 C13 105.0(2) . . ?
O1 Sn1 C13 98.2(2) . . ?
O3 Sn1 C1 101.6(2) . . ?
O1 Sn1 C1 105.6(2) . . ?
C13 Sn1 C1 144.8(3) . . ?
O3 Sn1 N2 77.32(19) . . ?
O1 Sn1 N2 164.12(19) . . ?
C13 Sn1 N2 90.5(2) . . ?
C1 Sn1 N2 73.2(2) . . ?
B4 O6 Sn2 127.6(5) . . ?
N7 C125 C122 179.4(9) . . ?
B1 O1 Sn1 126.8(5) . . ?
B3 O4 Sn2 126.8(5) . . ?
B2 O3 Sn1 128.8(4) . . ?
B3 O5 B4 126.0(6) . . ?
B1 O2 B2 127.0(6) . . ?
C6 C1 C2 122.6(7) . . ?
C6 C1 Sn1 117.2(5) . . ?
C2 C1 Sn1 120.2(5) . . ?
C109 N5 C108 110.0(6) . . ?
C109 N5 C107 110.9(6) . . ?
C108 N5 C107 109.6(6) . . ?
C109 N5 Sn2 115.2(4) . . ?
C108 N5 Sn2 111.1(5) . . ?
C107 N5 Sn2 99.6(4) . . ?
C27 C26 C31 116.4(6) . . ?
C27 C26 B2 122.2(6) . . ?
C31 C26 B2 121.4(6) . . ?
C127 C126 C131 118.1(6) . . ?
C127 C126 B4 120.0(6) . . ?
C131 C126 B4 121.8(6) . . ?
C106 C101 C102 122.1(6) . . ?
C106 C101 Sn2 120.2(5) . . ?
C102 C101 Sn2 117.8(5) . . ?
C1 C6 C5 118.5(7) . . ?
C1 C6 C10 120.6(6) . . ?
C5 C6 C10 121.0(7) . . ?
C20 C19 C24 117.7(6) . . ?
C20 C19 B1 122.8(6) . . ?
C24 C19 B1 119.5(6) . . ?
C8 N1 C7 110.3(6) . . ?
C8 N1 C9 109.1(6) . . ?
C7 N1 C9 109.2(6) . . ?
C123 C122 C121 120.0(6) . . ?
C123 C122 C125 119.3(7) . . ?
C121 C122 C125 120.6(7) . . ?
C118 C113 C114 117.5(7) . . ?
C118 C113 Sn2 116.1(6) . . ?
C114 C113 Sn2 126.4(5) . . ?
C120 C119 C124 117.9(6) . . ?
C120 C119 B3 121.5(6) . . ?
C124 C119 B3 120.6(6) . . ?
C28 C29 C30 119.2(6) . . ?
C28 C29 C32 120.5(7) . . ?
C30 C29 C32 120.3(7) . . ?
C23 C24 C19 121.4(6) . . ?
C23 C24 H24 119.1 . . ?
C19 C24 H24 119.6 . . ?
C112 N6 C111 109.6(6) . . ?
C112 N6 C110 110.7(6) . . ?
C111 N6 C110 110.1(6) . . ?
C123 C124 C119 121.6(7) . . ?
C123 C124 H124 119.1 . . ?
C119 C124 H124 119.3 . . ?
C18 C13 C14 118.4(7) . . ?
C18 C13 Sn1 125.3(5) . . ?
C14 C13 Sn1 116.2(5) . . ?
C103 C102 C101 117.3(7) . . ?
C103 C102 C107 123.5(7) . . ?
C101 C102 C107 119.1(6) . . ?
C104 C103 C102 120.8(7) . . ?
C104 C103 H103 119.6 . . ?
C102 C103 H103 119.6 . . ?
C101 C106 C105 119.7(7) . . ?
C101 C106 C110 118.1(6) . . ?
C105 C106 C110 122.2(7) . . ?
C24 C23 C22 120.0(6) . . ?
C24 C23 H23 120.1 . . ?
C22 C23 H23 120.0 . . ?
C30 C31 C26 121.2(7) . . ?
C30 C31 H31 119.3 . . ?
C26 C31 H31 119.4 . . ?
O4 B3 O5 125.0(6) . . ?
O4 B3 C119 120.4(6) . . ?
O5 B3 C119 114.6(6) . . ?
C27 C28 C29 121.1(7) . . ?
C27 C28 H28 119.6 . . ?
C29 C28 H28 119.3 . . ?
C124 C123 C122 119.2(7) . . ?
C124 C123 H123 120.1 . . ?
C122 C123 H123 120.7 . . ?
C126 C127 C128 121.0(7) . . ?
C126 C127 H127 119.8 . . ?
C128 C127 H127 119.1 . . ?
C1 C2 C3 118.4(7) . . ?
C1 C2 C7 119.1(6) . . ?
C3 C2 C7 122.5(7) . . ?
C11 N2 C12 110.1(6) . . ?
C11 N2 C10 110.7(6) . . ?
C12 N2 C10 111.0(6) . . ?
C11 N2 Sn1 115.1(5) . . ?
C12 N2 Sn1 109.2(5) . . ?
C10 N2 Sn1 100.4(4) . . ?
C28 C27 C26 122.3(7) . . ?
C28 C27 H27 118.5 . . ?
C26 C27 H27 119.2 . . ?
N5 C109 109A 110.0 . . ?
N5 C109 109B 109.4 . . ?
109A C109 109B 109.5 . . ?
N5 C109 109C 109.0 . . ?
109A C109 109C 109.5 . . ?
109B C109 109C 109.5 . . ?
C19 C20 C21 122.0(6) . . ?
C19 C20 H20 119.4 . . ?
C21 C20 H20 118.6 . . ?
C128 C129 C130 120.5(7) . . ?
C128 C129 C132 117.8(8) . . ?
C130 C129 C132 121.8(8) . . ?
N5 C107 C102 110.4(6) . . ?
N5 C107 107A 109.6 . . ?
C102 C107 107A 109.7 . . ?
N5 C107 107B 109.7 . . ?
C102 C107 107B 109.3 . . ?
107A C107 107B 108.1 . . ?
C20 C21 C22 119.0(6) . . ?
C20 C21 H21 120.8 . . ?
C22 C21 H21 120.2 . . ?
C23 C22 C21 120.1(6) . . ?
C23 C22 C25 120.1(6) . . ?
C21 C22 C25 119.8(6) . . ?
O6 B4 O5 124.8(6) . . ?
O6 B4 C126 121.6(6) . . ?
O5 B4 C126 113.7(6) . . ?
C29 C30 C31 119.7(7) . . ?
C29 C30 H30 119.5 . . ?
C31 C30 H30 120.8 . . ?
N6 C110 C106 109.7(6) . . ?
N6 C110 110A 110.0 . . ?
C106 C110 110A 109.4 . . ?
N6 C110 110B 109.7 . . ?
C106 C110 110B 109.7 . . ?
110A C110 110B 108.2 . . ?
C4 C5 C6 118.9(7) . . ?
C4 C5 H5 120.3 . . ?
C6 C5 H5 120.7 . . ?
C116 C115 C114 120.2(8) . . ?
C116 C115 H115 119.4 . . ?
C114 C115 H115 120.4 . . ?
C130 C131 C126 121.6(7) . . ?
C130 C131 H131 119.5 . . ?
C126 C131 H131 118.8 . . ?
C120 C121 C122 119.7(7) . . ?
C120 C121 H121 120.2 . . ?
C122 C121 H121 120.1 . . ?
O1 B1 O2 124.5(7) . . ?
O1 B1 C19 120.3(6) . . ?
O2 B1 C19 115.3(6) . . ?
C121 C120 C119 121.5(7) . . ?
C121 C120 H120 119.2 . . ?
C119 C120 H120 119.3 . . ?
N3 C25 C22 178.0(9) . . ?
N5 C108 108A 109.2 . . ?
N5 C108 108B 109.1 . . ?
108A C108 108B 109.5 . . ?
N5 C108 108C 110.1 . . ?
108A C108 108C 109.5 . . ?
108B C108 108C 109.5 . . ?
C131 C130 C129 119.0(7) . . ?
C131 C130 H130 120.0 . . ?
C129 C130 H130 121.0 . . ?
N1 C7 C2 109.3(6) . . ?
N1 C7 H7A 109.8 . . ?
C2 C7 H7A 109.5 . . ?
N1 C7 H7B 109.8 . . ?
C2 C7 H7B 110.1 . . ?
H7A C7 H7B 108.2 . . ?
N1 C9 H9A 109.4 . . ?
N1 C9 H9B 108.7 . . ?
H9A C9 H9B 109.5 . . ?
N1 C9 H9C 110.3 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N2 C12 H12A 109.2 . . ?
N2 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
N2 C12 H12C 109.8 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N2 C10 C6 109.6(6) . . ?
N2 C10 H10A 110.4 . . ?
C6 C10 H10A 109.9 . . ?
N2 C10 H10B 109.4 . . ?
C6 C10 H10B 109.4 . . ?
H10A C10 H10B 108.2 . . ?
N2 C11 H11A 109.4 . . ?
N2 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
N2 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C104 C105 C106 118.9(7) . . ?
C104 C105 H105 120.7 . . ?
C106 C105 H105 120.4 . . ?
N4 C32 C29 176.4(9) . . ?
C16 C15 C14 120.2(8) . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 119.8 . . ?
N6 C112 112A 109.5 . . ?
N6 C112 112B 109.7 . . ?
112A C112 112B 109.5 . . ?
N6 C112 112C 109.1 . . ?
112A C112 112C 109.5 . . ?
112B C112 112C 109.5 . . ?
N1 C8 H8A 110.1 . . ?
N1 C8 H8B 109.0 . . ?
H8A C8 H8B 109.5 . . ?
N1 C8 H8C 109.3 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C15 C14 C13 120.4(8) . . ?
C15 C14 H14 119.4 . . ?
C13 C14 H14 120.2 . . ?
C4 C3 C2 119.4(8) . . ?
C4 C3 H3 120.1 . . ?
C2 C3 H3 120.5 . . ?
C17 C16 C15 119.8(8) . . ?
C17 C16 H16 120.2 . . ?
C15 C16 H16 120.0 . . ?
C34 C33 C38 117.4(11) . . ?
C34 C33 C39 121.7(11) . . ?
C38 C33 C39 120.9(10) . . ?
C129 C128 C127 119.7(7) . . ?
C129 C128 H128 120.2 . . ?
C127 C128 H128 120.0 . . ?
N6 C111 111A 109.9 . . ?
N6 C111 111B 109.1 . . ?
111A C111 111B 109.5 . . ?
N6 C111 111C 109.4 . . ?
111A C111 111C 109.5 . . ?
111B C111 111C 109.5 . . ?
C118 C117 C116 120.4(8) . . ?
C118 C117 H117 119.7 . . ?
C116 C117 H117 119.9 . . ?
O3 B2 O2 123.7(7) . . ?
O3 B2 C26 122.1(6) . . ?
O2 B2 C26 114.1(6) . . ?
C115 C114 C113 121.5(8) . . ?
C115 C114 H114 118.9 . . ?
C113 C114 H114 119.6 . . ?
C103 C104 C105 121.0(7) . . ?
C103 C104 H104 119.3 . . ?
C105 C104 H104 119.8 . . ?
C17 C18 C13 120.5(8) . . ?
C17 C18 H18 119.7 . . ?
C13 C18 H18 119.7 . . ?
C40 C41 C42 119.2(12) . . ?
C40 C41 H41 120.2 . . ?
C42 C41 H41 120.6 . . ?
C37 C38 C33 121.5(11) . . ?
C37 C38 H38 119.3 . . ?
C33 C38 H38 119.2 . . ?
C117 C118 C113 121.0(8) . . ?
C117 C118 H118 119.3 . . ?
C113 C118 H118 119.8 . . ?
C5 C4 C3 122.1(7) . . ?
C5 C4 H4 118.8 . . ?
C3 C4 H4 119.1 . . ?
C16 C17 C18 120.6(8) . . ?
C16 C17 H17 119.6 . . ?
C18 C17 H17 119.8 . . ?
C41 C40 C45 116.9(10) . . ?
C41 C40 C46 122.7(11) . . ?
C45 C40 C46 120.3(10) . . ?
C51 C52 C47 122.6(11) . . ?
C51 C52 H52 117.8 . . ?
C47 C52 H52 119.5 . . ?
C40 C46 H46A 110.1 . . ?
C40 C46 H46B 108.6 . . ?
H46A C46 H46B 109.5 . . ?
C40 C46 H46C 109.7 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C52 C47 C48 115.6(11) . . ?
C52 C47 C53 122.9(11) . . ?
C48 C47 C53 121.4(11) . . ?
C52 C51 C50 120.3(11) . . ?
C52 C51 H51 120.3 . . ?
C50 C51 H51 119.4 . . ?
C37 C36 C35 121.6(14) . . ?
C37 C36 H36 120.8 . . ?
C35 C36 H36 117.5 . . ?
N8 C132 C129 177.8(11) . . ?
C44 C45 C40 121.8(11) . . ?
C44 C45 H45 119.2 . . ?
C40 C45 H45 119.0 . . ?
C115 C116 C117 119.4(8) . . ?
C115 C116 H116 120.3 . . ?
C117 C116 H116 120.3 . . ?
C49 C48 C47 120.4(10) . . ?
C49 C48 H48 119.8 . . ?
C47 C48 H48 119.8 . . ?
C33 C34 C35 120.4(12) . . ?
C33 C34 H34 119.4 . . ?
C35 C34 H34 120.2 . . ?
C50 C49 C48 121.8(12) . . ?
C50 C49 H49 118.7 . . ?
C48 C49 H49 119.5 . . ?
C44 C43 C42 115.5(13) . . ?
C44 C43 H43 122.5 . . ?
C42 C43 H43 122.0 . . ?
C43 C44 C45 121.3(13) . . ?
C43 C44 H44 119.2 . . ?
C45 C44 H44 119.6 . . ?
C36 C37 C38 119.8(13) . . ?
C36 C37 H37 119.1 . . ?
C38 C37 H37 121.1 . . ?
C33 C39 H39A 110.9 . . ?
C33 C39 H39B 108.9 . . ?
H39A C39 H39B 109.5 . . ?
C33 C39 H39C 108.6 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C41 C42 C43 125.2(14) . . ?
C41 C42 H42 116.3 . . ?
C43 C42 H42 118.5 . . ?
C49 C50 C51 119.2(13) . . ?
C49 C50 H50 120.5 . . ?
C51 C50 H50 120.3 . . ?
C36 C35 C34 119.2(12) . . ?
C36 C35 H35 121.6 . . ?
C34 C35 H35 119.2 . . ?
C47 C53 H53A 109.1 . . ?
C47 C53 H53B 109.1 . . ?
H53A C53 H53B 109.5 . . ?
C47 C53 H53C 110.2 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?

# SQUEEZE RESULTS (APPEND TO CIF)
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.403 0.238 0.297 7.9 -0.1
2 0.500 0.500 0.500 7.2 -0.4
3 0.597 0.762 0.703 7.9 0.8
_platon_squeeze_details          
;
;


_diffrn_measured_fraction_theta_max 0.987
_diffrn_reflns_theta_full        27.20
_diffrn_measured_fraction_theta_full 0.987
_refine_diff_density_max         2.587
_refine_diff_density_min         -1.606
_refine_diff_density_rms         0.150
_database_code_depnum_ccdc_archive 'CCDC 963754'
#######################################################################
#
#                 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_shelxl

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H27 B2 F6 N2 O3 Sb'
_chemical_formula_sum            'C26 H27 B2 F6 N2 O3 Sb'
_chemical_formula_weight         672.87

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'
O O 0.0106 0.0060 '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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 '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                   13.1730(10)
_cell_length_b                   13.3801(9)
_cell_length_c                   17.7910(11)
_cell_angle_alpha                84.722(4)
_cell_angle_beta                 68.864(4)
_cell_angle_gamma                81.877(5)
_cell_volume                     2892.6(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(1)
_cell_measurement_reflns_used    52787
_cell_measurement_theta_min      1
_cell_measurement_theta_max      27.5

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.19
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.545
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1344
_exptl_absorpt_coefficient_mu    1.023
# Absorption correction 

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 0 -1 0.016
1 0 1 0.096
0 0 -1 0.143
0 0 1 0.052
0 -1 1 0.096
0 1 -1 0.088
0 -1 -1 0.146
0 1 1 0.114


_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.812
_exptl_absorpt_correction_T_max  0.938
_exptl_absorpt_process_details   
;
Gaussian integration (Coppens, 1970)
;

_diffrn_ambient_temperature      150(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Nonius KappaCCD area detector'
_diffrn_measurement_method       'φ and ω scans to fill the Ewald sphere'
_diffrn_detector_area_resol_mean 9.091
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            52706
_diffrn_reflns_av_R_equivalents  0.0611
_diffrn_reflns_av_sigmaI/netI    0.0511
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.67
_diffrn_reflns_theta_max         27.50
_reflns_number_total             13108
_reflns_number_gt                9276
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
'COLLECT (Hooft, 1998) and DENZO (Otwinowski & Minor, 1997)'
_computing_cell_refinement       'COLLECT and DENZO'
_computing_data_reduction        'COLLECT and DENZO'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXL-97 (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. 
;

_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)+(0.0303P)²+9.8998P] 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         13108
_refine_ls_number_parameters     721
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0888
_refine_ls_R_factor_gt           0.0515
_refine_ls_wR_factor_ref         0.1210
_refine_ls_wR_factor_gt          0.1002
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_restrained_S_all      1.108
_refine_ls_shift/su_max          0.002
_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
Sb1 Sb 0.87974(3) -1.39752(2) 0.145002(19) 0.03339(9) Uani 1 1 d . . .
Sb2 Sb 0.65969(3) -0.89724(2) 0.371575(19) 0.02971(9) Uani 1 1 d . . .
O6 O 0.5204(3) -0.9479(3) 0.3723(2) 0.0374(8) Uani 1 1 d . . .
O4 O 0.6773(3) -1.0266(2) 0.4388(2) 0.0348(8) Uani 1 1 d . . .
O5 O 0.5416(3) -1.1183(3) 0.4254(2) 0.0383(8) Uani 1 1 d . . .
O2 O 0.9036(3) -1.6230(3) 0.0594(2) 0.0416(8) Uani 1 1 d . . .
O1 O 0.9886(3) -1.5258(3) 0.1219(2) 0.0402(8) Uani 1 1 d . . .
O3 O 0.8159(3) -1.4521(3) 0.0700(2) 0.0400(8) Uani 1 1 d . . .
N3 N 0.8696(3) -0.9273(3) 0.3610(3) 0.0388(10) Uani 1 1 d . . .
N1 N 0.9624(3) -1.4227(3) 0.2624(3) 0.0403(10) Uani 1 1 d . . .
N4 N 0.6143(3) -0.7980(3) 0.2515(3) 0.0360(9) Uani 1 1 d . . .
N2 N 0.6824(4) -1.2992(3) 0.1764(3) 0.0403(10) Uani 1 1 d . . .
C113 C 0.6736(4) -1.2101(4) 0.4872(3) 0.0310(10) Uani 1 1 d . . .
C122 C 0.2775(4) -1.1946(4) 0.3652(3) 0.0414(12) Uani 1 1 d . . .
C120 C 0.3892(4) -1.0694(4) 0.3715(3) 0.0336(10) Uani 1 1 d . . .
C18 C 1.0435(4) -1.8054(4) 0.0817(3) 0.0381(11) Uani 1 1 d . . .
H18 H 0.9831 -1.8114 0.0678 0.046 Uiso 1 1 d R . .
C14 C 1.1511(4) -1.7050(4) 0.1186(3) 0.0411(12) Uani 1 1 d . . .
H14 H 1.1636 -1.6429 0.1310 0.049 Uiso 1 1 d R . .
C101 C 0.7600(4) -0.9673(4) 0.2604(3) 0.0320(10) Uani 1 1 d . . .
C13 C 1.0601(4) -1.7103(4) 0.0984(3) 0.0344(11) Uani 1 1 d . . .
C6 C 0.6546(4) -1.4506(4) 0.2645(3) 0.0383(11) Uani 1 1 d . . .
C20 C 0.7582(4) -1.5750(4) -0.0027(3) 0.0369(11) Uani 1 1 d . . .
C2 C 0.8042(4) -1.5179(4) 0.3086(3) 0.0378(11) Uani 1 1 d . . .
C1 C 0.7667(4) -1.4650(4) 0.2510(3) 0.0322(10) Uani 1 1 d . . .
C125 C 0.3257(5) -0.9981(4) 0.3400(4) 0.0470(14) Uani 1 1 d . . .
H125 H 0.3416 -0.9315 0.3308 0.056 Uiso 1 1 d R . .
C118 C 0.6334(4) -1.3017(4) 0.4911(3) 0.0384(11) Uani 1 1 d . . .
H118 H 0.5779 -1.3045 0.4709 0.046 Uiso 1 1 d R . .
C110 C 0.6245(4) -0.8808(4) 0.1991(3) 0.0403(12) Uani 1 1 d . . .
H110A H 0.6289 -0.8537 0.1457 0.048 Uiso 1 1 d R . .
H110B H 0.5607 -0.9172 0.2213 0.048 Uiso 1 1 d R . .
C121 C 0.3626(4) -1.1685(4) 0.3840(3) 0.0375(11) Uani 1 1 d . . .
H121 H 0.4028 -1.2175 0.4058 0.045 Uiso 1 1 d R . .
C21 C 0.7652(4) -1.6743(4) -0.0237(3) 0.0388(12) Uani 1 1 d . . .
H21 H 0.8126 -1.7239 -0.0092 0.047 Uiso 1 1 d R . .
C114 C 0.7564(4) -1.2097(4) 0.5178(3) 0.0407(12) Uani 1 1 d . . .
H114 H 0.7859 -1.1499 0.5156 0.049 Uiso 1 1 d R . .
C106 C 0.7265(4) -0.9521(4) 0.1937(3) 0.0366(11) Uani 1 1 d . . .
C115 C 0.7972(5) -1.2976(4) 0.5511(4) 0.0491(14) Uani 1 1 d . . .
C103 C 0.9219(5) -1.0714(4) 0.1823(3) 0.0481(14) Uani 1 1 d . . .
H103 H 0.9878 -1.1105 0.1781 0.058 Uiso 1 1 d R . .
C112 C 0.6983(5) -0.7297(4) 0.2108(4) 0.0476(14) Uani 1 1 d . . .
H112A H 0.7685 -0.7689 0.1890 0.057 Uiso 1 1 d R . .
H112B H 0.7005 -0.6845 0.2489 0.057 Uiso 1 1 d R . .
H112C H 0.6806 -0.6914 0.1679 0.057 Uiso 1 1 d R . .
C25 C 0.6869(4) -1.5040(4) -0.0260(3) 0.0443(13) Uani 1 1 d . . .
H25 H 0.6791 -1.4374 -0.0119 0.053 Uiso 1 1 d R . .
C105 C 0.7892(5) -1.0001(4) 0.1228(3) 0.0472(14) Uani 1 1 d . . .
H105 H 0.7670 -0.9909 0.0784 0.057 Uiso 1 1 d R . .
C7 C 0.9228(5) -1.5183(4) 0.3004(3) 0.0439(13) Uani 1 1 d . . .
H7A H 0.9294 -1.5282 0.3532 0.053 Uiso 1 1 d R . .
H7B H 0.9672 -1.5736 0.2677 0.053 Uiso 1 1 d R . .
C108 C 0.8857(5) -0.9348(5) 0.4387(4) 0.0556(16) Uani 1 1 d . . .
H108A H 0.8388 -0.9806 0.4749 0.067 Uiso 1 1 d R . .
H108B H 0.8681 -0.8693 0.4611 0.067 Uiso 1 1 d R . .
H108C H 0.9607 -0.9592 0.4309 0.067 Uiso 1 1 d R . .
C5 C 0.5829(5) -1.4974(4) 0.3319(4) 0.0502(14) Uani 1 1 d . . .
H5 H 0.5081 -1.4884 0.3412 0.060 Uiso 1 1 d R . .
C102 C 0.8609(4) -1.0226(4) 0.2528(3) 0.0366(11) Uani 1 1 d . . .
C117 C 0.6739(5) -1.3890(4) 0.5233(3) 0.0459(13) Uani 1 1 d . . .
H117 H 0.6455 -1.4492 0.5244 0.055 Uiso 1 1 d R . .
C10 C 0.6141(4) -1.3814(4) 0.2065(3) 0.0436(13) Uani 1 1 d . . .
H10A H 0.6170 -1.4195 0.1619 0.052 Uiso 1 1 d R . .
H10B H 0.5386 -1.3539 0.2337 0.052 Uiso 1 1 d R . .
C109 C 0.9270(5) -0.8455(5) 0.3094(4) 0.0512(15) Uani 1 1 d . . .
H109A H 1.0026 -0.8555 0.3049 0.061 Uiso 1 1 d R . .
H109B H 0.8935 -0.7818 0.3328 0.061 Uiso 1 1 d R . .
H109C H 0.9225 -0.8458 0.2568 0.061 Uiso 1 1 d R . .
C107 C 0.9045(4) -1.0234(4) 0.3205(3) 0.0424(12) Uani 1 1 d . . .
H107A H 0.8783 -1.0783 0.3592 0.051 Uiso 1 1 d R . .
H107B H 0.9839 -1.0347 0.2990 0.051 Uiso 1 1 d R . .
B1 B 0.9803(5) -1.6124(4) 0.0936(3) 0.0328(12) Uani 1 1 d . . .
C124 C 0.2389(5) -1.0247(5) 0.3225(4) 0.0612(18) Uani 1 1 d . . .
H124 H 0.1967 -0.9757 0.3024 0.073 Uiso 1 1 d R . .
C9 C 1.0827(5) -1.4293(5) 0.2335(4) 0.0553(16) Uani 1 1 d . . .
H9A H 1.1075 -1.4430 0.2784 0.066 Uiso 1 1 d R . .
H9B H 1.1049 -1.3660 0.2070 0.066 Uiso 1 1 d R . .
H9C H 1.1143 -1.4823 0.1962 0.066 Uiso 1 1 d R . .
C22 C 0.7040(5) -1.7001(4) -0.0660(3) 0.0447(13) Uani 1 1 d . . .
C126 C 0.2525(6) -1.3009(5) 0.3771(5) 0.0597(17) Uani 1 1 d . . .
C11 C 0.6618(5) -1.2275(4) 0.2405(4) 0.0520(15) Uani 1 1 d . . .
H11A H 0.5891 -1.1925 0.2537 0.062 Uiso 1 1 d R . .
H11B H 0.7142 -1.1795 0.2216 0.062 Uiso 1 1 d R . .
H11C H 0.6690 -1.2641 0.2877 0.062 Uiso 1 1 d R . .
C4 C 0.6216(5) -1.5564(5) 0.3851(4) 0.0541(15) Uani 1 1 d . . .
H4 H 0.5737 -1.5911 0.4279 0.065 Uiso 1 1 d R . .
B4 B 0.4891(4) -1.0405(4) 0.3911(3) 0.0314(11) Uani 1 1 d . . .
C123 C 0.2141(5) -1.1220(5) 0.3348(4) 0.0556(16) Uani 1 1 d . . .
H123 H 0.1559 -1.1394 0.3228 0.067 Uiso 1 1 d R . .
C16 C 1.2051(5) -1.8832(4) 0.1048(4) 0.0494(14) Uani 1 1 d . . .
H16 H 1.2534 -1.9403 0.1070 0.059 Uiso 1 1 d R . .
C116 C 0.7554(5) -1.3877(4) 0.5538(4) 0.0501(14) Uani 1 1 d . . .
H116 H 0.7821 -1.4467 0.5760 0.060 Uiso 1 1 d R . .
C15 C 1.2235(5) -1.7900(4) 0.1212(3) 0.0461(13) Uani 1 1 d . . .
C24 C 0.6271(5) -1.5293(5) -0.0699(4) 0.0549(15) Uani 1 1 d . . .
H24 H 0.5813 -1.4793 -0.0856 0.066 Uiso 1 1 d R . .
C23 C 0.6345(5) -1.6278(5) -0.0900(4) 0.0532(15) Uani 1 1 d . . .
H23 H 0.5941 -1.6450 -0.1193 0.064 Uiso 1 1 d R . .
C111 C 0.5051(5) -0.7405(5) 0.2764(4) 0.0519(15) Uani 1 1 d . . .
H111A H 0.5020 -0.6887 0.3114 0.062 Uiso 1 1 d R . .
H111B H 0.4511 -0.7851 0.3047 0.062 Uiso 1 1 d R . .
H111C H 0.4907 -0.7101 0.2297 0.062 Uiso 1 1 d R . .
C8 C 0.9137(5) -1.3398(5) 0.3177(4) 0.0547(16) Uani 1 1 d . . .
H8A H 0.8354 -1.3381 0.3386 0.066 Uiso 1 1 d R . .
H8B H 0.9334 -1.2769 0.2891 0.066 Uiso 1 1 d R . .
H8C H 0.9409 -1.3500 0.3614 0.066 Uiso 1 1 d R . .
C19 C 1.3242(6) -1.7820(6) 0.1384(6) 0.072(2) Uani 1 1 d . . .
C3 C 0.7314(5) -1.5654(4) 0.3753(3) 0.0474(14) Uani 1 1 d . . .
H3 H 0.7565 -1.6028 0.4131 0.057 Uiso 1 1 d R . .
B2 B 0.8294(5) -1.5459(4) 0.0448(3) 0.0355(12) Uani 1 1 d . . .
B3 B 0.6291(4) -1.1101(4) 0.4489(3) 0.0305(11) Uani 1 1 d . . .
C17 C 1.1145(5) -1.8910(4) 0.0854(4) 0.0482(14) Uani 1 1 d . . .
H17 H 1.1013 -1.9537 0.0746 0.058 Uiso 1 1 d R . .
C12 C 0.6644(5) -1.2456(5) 0.1061(4) 0.0546(15) Uani 1 1 d . . .
H12A H 0.6773 -1.2924 0.0650 0.065 Uiso 1 1 d R . .
H12B H 0.7136 -1.1950 0.0857 0.065 Uiso 1 1 d R . .
H12C H 0.5901 -1.2140 0.1217 0.065 Uiso 1 1 d R . .
C26 C 0.7114(7) -1.8064(5) -0.0868(5) 0.0664(19) Uani 1 1 d . . .
C119 C 0.8847(9) -1.2932(7) 0.5827(7) 0.098(3) Uani 1 1 d . . .
C104 C 0.8856(5) -1.0615(5) 0.1179(4) 0.0546(15) Uani 1 1 d . . .
H104 H 0.9250 -1.0968 0.0716 0.065 Uiso 1 1 d R . .
F6 F 0.6424(6) -1.8268(4) -0.1159(5) 0.163(3) Uani 1 1 d . . .
F12 F 0.1569(4) -1.3139(4) 0.3814(5) 0.142(3) Uani 1 1 d . . .
F3 F 1.3601(6) -1.8550(5) 0.1719(6) 0.187(4) Uani 1 1 d . . .
F11 F 0.3112(6) -1.3551(4) 0.3142(5) 0.161(3) Uani 1 1 d . . .
F2 F 1.4048(4) -1.7549(7) 0.0759(4) 0.158(3) Uani 1 1 d . . .
F1 F 1.3160(6) -1.7010(6) 0.1798(6) 0.169(3) Uani 1 1 d . . .
F10 F 0.2724(9) -1.3495(5) 0.4333(5) 0.225(5) Uani 1 1 d . . .
F5 F 0.8013(6) -1.8346(5) -0.1443(6) 0.191(4) Uani 1 1 d . . .
F7 F 0.8667(6) -1.3263(10) 0.6528(5) 0.223(5) Uani 1 1 d . . .
F9 F 0.9704(5) -1.3599(9) 0.5507(6) 0.198(4) Uani 1 1 d . . .
F8 F 0.9271(10) -1.2179(6) 0.5696(10) 0.328(9) Uani 1 1 d . . .
F4 F 0.7151(12) -1.8705(4) -0.0339(5) 0.265(7) 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
Sb1 O3 2.045(3) . ?
Sb1 O1 2.045(3) . ?
Sb1 C1 2.151(5) . ?
Sb2 O6 2.039(3) . ?
Sb2 O4 2.046(3) . ?
Sb2 C101 2.154(5) . ?
O6 B4 1.336(6) . ?
O4 B3 1.329(6) . ?
O5 B3 1.381(6) . ?
O5 B4 1.385(6) . ?
O2 B1 1.382(7) . ?
O2 B2 1.391(7) . ?
O1 B1 1.339(6) . ?
O3 B2 1.339(7) . ?
N3 C108 1.464(7) . ?
N3 C107 1.465(7) . ?
N3 C109 1.470(7) . ?
N1 C7 1.463(7) . ?
N1 C8 1.468(7) . ?
N1 C9 1.472(7) . ?
N4 C111 1.466(7) . ?
N4 C112 1.472(6) . ?
N4 C110 1.474(6) . ?
N2 C10 1.460(7) . ?
N2 C12 1.461(7) . ?
N2 C11 1.483(7) . ?
C113 C114 1.384(7) . ?
C113 C118 1.389(7) . ?
C113 B3 1.579(7) . ?
C122 C121 1.375(7) . ?
C122 C123 1.391(8) . ?
C122 C126 1.484(8) . ?
C120 C125 1.393(7) . ?
C120 C121 1.397(7) . ?
C120 B4 1.583(7) . ?
C18 C17 1.386(7) . ?
C18 C13 1.396(7) . ?
C18 H18 0.9301 . ?
C14 C13 1.383(7) . ?
C14 C15 1.386(7) . ?
C14 H14 0.9299 . ?
C101 C102 1.394(7) . ?
C101 C106 1.398(7) . ?
C13 B1 1.576(7) . ?
C6 C5 1.390(8) . ?
C6 C1 1.396(7) . ?
C6 C10 1.512(8) . ?
C20 C25 1.382(7) . ?
C20 C21 1.395(7) . ?
C20 B2 1.575(8) . ?
C2 C1 1.390(7) . ?
C2 C3 1.393(7) . ?
C2 C7 1.514(7) . ?
C125 C124 1.386(8) . ?
C125 H125 0.9300 . ?
C118 C117 1.378(7) . ?
C118 H118 0.9300 . ?
C110 C106 1.512(7) . ?
C110 H110A 0.9698 . ?
C110 H110B 0.9700 . ?
C121 H121 0.9299 . ?
C21 C22 1.378(7) . ?
C21 H21 0.9301 . ?
C114 C115 1.395(7) . ?
C114 H114 0.9300 . ?
C106 C105 1.390(7) . ?
C115 C116 1.384(8) . ?
C115 C119 1.464(9) . ?
C103 C104 1.382(8) . ?
C103 C102 1.386(7) . ?
C103 H103 0.9299 . ?
C112 H112A 0.9600 . ?
C112 H112B 0.9600 . ?
C112 H112C 0.9599 . ?
C25 C24 1.383(8) . ?
C25 H25 0.9299 . ?
C105 C104 1.390(9) . ?
C105 H105 0.9299 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C108 H108A 0.9601 . ?
C108 H108B 0.9600 . ?
C108 H108C 0.9600 . ?
C5 C4 1.370(9) . ?
C5 H5 0.9300 . ?
C102 C107 1.510(7) . ?
C117 C116 1.370(8) . ?
C117 H117 0.9299 . ?
C10 H10A 0.9699 . ?
C10 H10B 0.9700 . ?
C109 H109A 0.9599 . ?
C109 H109B 0.9600 . ?
C109 H109C 0.9600 . ?
C107 H107A 0.9700 . ?
C107 H107B 0.9700 . ?
C124 C123 1.366(9) . ?
C124 H124 0.9300 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9601 . ?
C22 C23 1.383(8) . ?
C22 C26 1.484(8) . ?
C126 F10 1.229(8) . ?
C126 F12 1.269(7) . ?
C126 F11 1.319(9) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C4 C3 1.382(8) . ?
C4 H4 0.9301 . ?
C123 H123 0.9299 . ?
C16 C17 1.376(8) . ?
C16 C15 1.379(8) . ?
C16 H16 0.9301 . ?
C116 H116 0.9300 . ?
C15 C19 1.484(9) . ?
C24 C23 1.378(9) . ?
C24 H24 0.9300 . ?
C23 H23 0.9301 . ?
C111 H111A 0.9599 . ?
C111 H111B 0.9600 . ?
C111 H111C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9601 . ?
C19 F3 1.224(8) . ?
C19 F2 1.295(10) . ?
C19 F1 1.336(10) . ?
C3 H3 0.9299 . ?
C17 H17 0.9300 . ?
C12 H12A 0.9599 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C26 F4 1.223(9) . ?
C26 F6 1.266(8) . ?
C26 F5 1.290(10) . ?
C119 F8 1.185(10) . ?
C119 F7 1.233(12) . ?
C119 F9 1.319(13) . ?
C104 H104 0.9299 . ?

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
O3 Sb1 O1 85.55(14) . . ?
O3 Sb1 C1 92.80(17) . . ?
O1 Sb1 C1 93.26(16) . . ?
O6 Sb2 O4 85.57(13) . . ?
O6 Sb2 C101 93.39(16) . . ?
O4 Sb2 C101 92.25(16) . . ?
B4 O6 Sb2 129.0(3) . . ?
B3 O4 Sb2 129.0(3) . . ?
B3 O5 B4 125.2(4) . . ?
B1 O2 B2 125.9(4) . . ?
B1 O1 Sb1 128.6(3) . . ?
B2 O3 Sb1 129.2(3) . . ?
C108 N3 C107 111.8(5) . . ?
C108 N3 C109 110.2(4) . . ?
C107 N3 C109 111.1(4) . . ?
C7 N1 C8 111.1(4) . . ?
C7 N1 C9 111.9(5) . . ?
C8 N1 C9 110.1(4) . . ?
C111 N4 C112 110.0(4) . . ?
C111 N4 C110 112.4(4) . . ?
C112 N4 C110 110.4(4) . . ?
C10 N2 C12 111.3(5) . . ?
C10 N2 C11 110.8(4) . . ?
C12 N2 C11 110.1(4) . . ?
C114 C113 C118 117.0(5) . . ?
C114 C113 B3 120.6(4) . . ?
C118 C113 B3 122.4(4) . . ?
C121 C122 C123 120.5(5) . . ?
C121 C122 C126 120.3(5) . . ?
C123 C122 C126 119.2(5) . . ?
C125 C120 C121 117.4(5) . . ?
C125 C120 B4 121.7(5) . . ?
C121 C120 B4 120.9(4) . . ?
C17 C18 C13 121.8(5) . . ?
C17 C18 H18 119.1 . . ?
C13 C18 H18 119.1 . . ?
C13 C14 C15 121.6(5) . . ?
C13 C14 H14 119.0 . . ?
C15 C14 H14 119.4 . . ?
C102 C101 C106 119.5(5) . . ?
C102 C101 Sb2 120.8(4) . . ?
C106 C101 Sb2 119.6(4) . . ?
C14 C13 C18 117.1(5) . . ?
C14 C13 B1 120.9(5) . . ?
C18 C13 B1 122.1(5) . . ?
C5 C6 C1 119.5(5) . . ?
C5 C6 C10 121.7(5) . . ?
C1 C6 C10 118.7(5) . . ?
C25 C20 C21 117.0(5) . . ?
C25 C20 B2 122.0(5) . . ?
C21 C20 B2 121.0(5) . . ?
C1 C2 C3 119.9(5) . . ?
C1 C2 C7 119.2(5) . . ?
C3 C2 C7 120.8(5) . . ?
C2 C1 C6 119.6(5) . . ?
C2 C1 Sb1 120.2(4) . . ?
C6 C1 Sb1 120.1(4) . . ?
C124 C125 C120 121.0(5) . . ?
C124 C125 H125 119.6 . . ?
C120 C125 H125 119.4 . . ?
C117 C118 C113 122.1(5) . . ?
C117 C118 H118 118.8 . . ?
C113 C118 H118 119.1 . . ?
N4 C110 C106 109.2(4) . . ?
N4 C110 H110A 110.0 . . ?
C106 C110 H110A 109.8 . . ?
N4 C110 H110B 109.9 . . ?
C106 C110 H110B 109.6 . . ?
H110A C110 H110B 108.3 . . ?
C122 C121 C120 121.2(5) . . ?
C122 C121 H121 119.5 . . ?
C120 C121 H121 119.3 . . ?
C22 C21 C20 121.4(5) . . ?
C22 C21 H21 119.5 . . ?
C20 C21 H21 119.1 . . ?
C113 C114 C115 121.2(5) . . ?
C113 C114 H114 119.4 . . ?
C115 C114 H114 119.4 . . ?
C105 C106 C101 119.6(5) . . ?
C105 C106 C110 121.2(5) . . ?
C101 C106 C110 119.2(4) . . ?
C116 C115 C114 120.3(5) . . ?
C116 C115 C119 120.6(6) . . ?
C114 C115 C119 119.1(6) . . ?
C104 C103 C102 120.2(5) . . ?
C104 C103 H103 119.8 . . ?
C102 C103 H103 120.0 . . ?
N4 C112 H112A 109.4 . . ?
N4 C112 H112B 109.5 . . ?
H112A C112 H112B 109.5 . . ?
N4 C112 H112C 109.6 . . ?
H112A C112 H112C 109.5 . . ?
H112B C112 H112C 109.5 . . ?
C20 C25 C24 121.8(5) . . ?
C20 C25 H25 119.2 . . ?
C24 C25 H25 119.0 . . ?
C106 C105 C104 120.3(5) . . ?
C106 C105 H105 120.0 . . ?
C104 C105 H105 119.7 . . ?
N1 C7 C2 110.2(4) . . ?
N1 C7 H7A 109.8 . . ?
C2 C7 H7A 109.7 . . ?
N1 C7 H7B 109.4 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 108.1 . . ?
N3 C108 H108A 109.5 . . ?
N3 C108 H108B 109.5 . . ?
H108A C108 H108B 109.5 . . ?
N3 C108 H108C 109.5 . . ?
H108A C108 H108C 109.5 . . ?
H108B C108 H108C 109.5 . . ?
C4 C5 C6 120.4(6) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 H5 120.0 . . ?
C103 C102 C101 120.1(5) . . ?
C103 C102 C107 121.0(5) . . ?
C101 C102 C107 118.8(4) . . ?
C116 C117 C118 120.4(5) . . ?
C116 C117 H117 119.9 . . ?
C118 C117 H117 119.7 . . ?
N2 C10 C6 109.7(4) . . ?
N2 C10 H10A 109.8 . . ?
C6 C10 H10A 109.5 . . ?
N2 C10 H10B 109.7 . . ?
C6 C10 H10B 109.9 . . ?
H10A C10 H10B 108.2 . . ?
N3 C109 H109A 109.5 . . ?
N3 C109 H109B 109.4 . . ?
H109A C109 H109B 109.5 . . ?
N3 C109 H109C 109.5 . . ?
H109A C109 H109C 109.5 . . ?
H109B C109 H109C 109.5 . . ?
N3 C107 C102 110.8(4) . . ?
N3 C107 H107A 109.6 . . ?
C102 C107 H107A 109.5 . . ?
N3 C107 H107B 109.4 . . ?
C102 C107 H107B 109.3 . . ?
H107A C107 H107B 108.1 . . ?
O1 B1 O2 123.8(5) . . ?
O1 B1 C13 120.3(5) . . ?
O2 B1 C13 115.9(4) . . ?
C123 C124 C125 120.9(6) . . ?
C123 C124 H124 119.5 . . ?
C125 C124 H124 119.6 . . ?
N1 C9 H9A 109.7 . . ?
N1 C9 H9B 108.9 . . ?
H9A C9 H9B 109.5 . . ?
N1 C9 H9C 109.9 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C21 C22 C23 120.9(5) . . ?
C21 C22 C26 120.6(5) . . ?
C23 C22 C26 118.5(5) . . ?
F10 C126 F12 108.6(8) . . ?
F10 C126 F11 103.1(8) . . ?
F12 C126 F11 99.7(6) . . ?
F10 C126 C122 115.4(6) . . ?
F12 C126 C122 115.9(6) . . ?
F11 C126 C122 112.3(6) . . ?
N2 C11 H11A 109.8 . . ?
N2 C11 H11B 109.2 . . ?
H11A C11 H11B 109.5 . . ?
N2 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C5 C4 C3 120.5(5) . . ?
C5 C4 H4 119.7 . . ?
C3 C4 H4 119.7 . . ?
O6 B4 O5 124.3(4) . . ?
O6 B4 C120 120.7(4) . . ?
O5 B4 C120 115.0(4) . . ?
C124 C123 C122 118.9(5) . . ?
C124 C123 H123 120.5 . . ?
C122 C123 H123 120.6 . . ?
C17 C16 C15 119.5(5) . . ?
C17 C16 H16 120.3 . . ?
C15 C16 H16 120.3 . . ?
C117 C116 C115 119.0(5) . . ?
C117 C116 H116 120.3 . . ?
C115 C116 H116 120.8 . . ?
C16 C15 C14 120.3(5) . . ?
C16 C15 C19 118.8(6) . . ?
C14 C15 C19 120.8(6) . . ?
C23 C24 C25 120.6(5) . . ?
C23 C24 H24 119.9 . . ?
C25 C24 H24 119.5 . . ?
C24 C23 C22 118.3(5) . . ?
C24 C23 H23 120.8 . . ?
C22 C23 H23 120.9 . . ?
N4 C111 H111A 109.3 . . ?
N4 C111 H111B 109.5 . . ?
H111A C111 H111B 109.5 . . ?
N4 C111 H111C 109.6 . . ?
H111A C111 H111C 109.5 . . ?
H111B C111 H111C 109.5 . . ?
N1 C8 H8A 109.8 . . ?
N1 C8 H8B 109.3 . . ?
H8A C8 H8B 109.5 . . ?
N1 C8 H8C 109.4 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
F3 C19 F2 107.6(8) . . ?
F3 C19 F1 107.4(8) . . ?
F2 C19 F1 94.8(7) . . ?
F3 C19 C15 117.6(7) . . ?
F2 C19 C15 113.9(7) . . ?
F1 C19 C15 113.1(7) . . ?
C4 C3 C2 119.7(5) . . ?
C4 C3 H3 120.1 . . ?
C2 C3 H3 120.2 . . ?
O3 B2 O2 123.3(5) . . ?
O3 B2 C20 120.5(5) . . ?
O2 B2 C20 116.2(5) . . ?
O4 B3 O5 124.3(5) . . ?
O4 B3 C113 120.4(4) . . ?
O5 B3 C113 115.3(4) . . ?
C16 C17 C18 119.8(5) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 H17 120.3 . . ?
N2 C12 H12A 109.8 . . ?
N2 C12 H12B 109.3 . . ?
H12A C12 H12B 109.5 . . ?
N2 C12 H12C 109.3 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
F4 C26 F6 108.5(9) . . ?
F4 C26 F5 100.8(9) . . ?
F6 C26 F5 100.0(7) . . ?
F4 C26 C22 115.6(6) . . ?
F6 C26 C22 116.9(6) . . ?
F5 C26 C22 112.7(7) . . ?
F8 C119 F7 111.8(12) . . ?
F8 C119 F9 100.7(11) . . ?
F7 C119 F9 95.2(8) . . ?
F8 C119 C115 117.7(7) . . ?
F7 C119 C115 115.7(9) . . ?
F9 C119 C115 112.3(9) . . ?
C103 C104 C105 120.0(5) . . ?
C103 C104 H104 119.9 . . ?
C105 C104 H104 120.1 . . ?

_diffrn_measured_fraction_theta_max 0.986
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.986
_refine_diff_density_max         1.183
_refine_diff_density_min         -0.894
_refine_diff_density_rms         0.113
_database_code_depnum_ccdc_archive 'CCDC 963755'
#######################################################################
#
#                 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_shelxl

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H27 B2 Bi F6 N2 O3'
_chemical_formula_sum            'C26 H27 B2 Bi F6 N2 O3'
_chemical_formula_weight         760.10

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'
O O 0.0106 0.0060 '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'
B B 0.0013 0.0007 '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'
Bi Bi -4.1077 10.2566 '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                   13.1011(13)
_cell_length_b                   13.2870(8)
_cell_length_c                   17.7210(10)
_cell_angle_alpha                84.714(5)
_cell_angle_beta                 68.641(5)
_cell_angle_gamma                81.857(6)
_cell_volume                     2841.2(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(1)
_cell_measurement_reflns_used    60118
_cell_measurement_theta_min      1
_cell_measurement_theta_max      27.5

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.777
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1472
_exptl_absorpt_coefficient_mu    6.276
# Absorption correction 

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -1 1 0.022
0 1 -1 0.109
0 1 1 0.080
0 -1 -1 0.112
1 0 1 0.034
-1 0 -1 0.040


_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.348
_exptl_absorpt_correction_T_max  0.661
_exptl_absorpt_process_details   
;
Gaussian integration (Coppens, 1970)
;

_diffrn_ambient_temperature      150(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Nonius KappaCCD area detector'
_diffrn_measurement_method       'φ and ω scans to fill the Ewald sphere'
_diffrn_detector_area_resol_mean 9.091
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            60045
_diffrn_reflns_av_R_equivalents  0.0523
_diffrn_reflns_av_sigmaI/netI    0.0354
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.68
_diffrn_reflns_theta_max         27.50
_reflns_number_total             13002
_reflns_number_gt                10484
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
'COLLECT (Hooft, 1998) and DENZO (Otwinowski & Minor, 1997)'
_computing_cell_refinement       'COLLECT and DENZO'
_computing_data_reduction        'COLLECT and DENZO'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXL-97 (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. 
;

_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)+(0.0157P)²+11.5543P] 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         13002
_refine_ls_number_parameters     721
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0477
_refine_ls_R_factor_gt           0.0305
_refine_ls_wR_factor_ref         0.0682
_refine_ls_wR_factor_gt          0.0602
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_restrained_S_all      1.102
_refine_ls_shift/su_max          0.002
_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
Bi2 Bi 0.159254(13) 0.613820(12) 0.373764(9) 0.01643(4) Uani 1 1 d . . .
Bi1 Bi 0.382779(13) 1.114133(12) 0.143764(10) 0.01897(5) Uani 1 1 d . . .
O5 O 0.0365(2) 0.3852(2) 0.42999(19) 0.0212(7) Uani 1 1 d . . .
O2 O 0.4082(3) 0.8813(2) 0.0533(2) 0.0234(7) Uani 1 1 d . . .
O4 O 0.0132(2) 0.5561(2) 0.37356(19) 0.0212(7) Uani 1 1 d . . .
O6 O 0.1778(3) 0.4735(2) 0.44296(19) 0.0207(6) Uani 1 1 d . . .
O3 O 0.4948(3) 0.9746(2) 0.1198(2) 0.0232(7) Uani 1 1 d . . .
N3 N 0.1148(3) 0.7111(3) 0.2488(2) 0.0211(8) Uani 1 1 d . . .
N2 N 0.4642(3) 1.0816(3) 0.2643(2) 0.0235(8) Uani 1 1 d . . .
N1 N 0.1794(3) 1.2111(3) 0.1773(2) 0.0238(8) Uani 1 1 d . . .
C103 C 0.2916(4) 0.5050(4) 0.1204(3) 0.0272(10) Uani 1 1 d . . .
H103 H 0.2694 0.5145 0.0757 0.033 Uiso 1 1 d R . .
N4 N 0.3734(3) 0.5776(3) 0.3604(2) 0.0214(8) Uani 1 1 d . . .
C102 C 0.2283(4) 0.5543(3) 0.1916(3) 0.0214(9) Uani 1 1 d . . .
C4 C 0.1183(4) 0.9477(4) 0.3866(3) 0.0314(11) Uani 1 1 d . . .
H4 H 0.0701 0.9121 0.4292 0.038 Uiso 1 1 d R . .
C121 C 0.2545(4) 0.2893(4) 0.5206(3) 0.0250(10) Uani 1 1 d . . .
H121 H 0.2842 0.3494 0.5188 0.030 Uiso 1 1 d R . .
C18 C 0.1862(4) 0.9989(4) -0.0288(3) 0.0255(10) Uani 1 1 d . . .
H18 H 0.1781 1.0657 -0.0139 0.031 Uiso 1 1 d R . .
C114 C -0.1409(4) 0.3312(3) 0.3862(3) 0.0216(9) Uani 1 1 d . . .
H114 H -0.1004 0.2823 0.4084 0.026 Uiso 1 1 d R . .
C124 C 0.1723(4) 0.1079(4) 0.5241(3) 0.0255(10) Uani 1 1 d . . .
H124 H 0.1441 0.0471 0.5253 0.031 Uiso 1 1 d R . .
C113 C -0.1150(4) 0.4308(3) 0.3736(3) 0.0205(9) Uani 1 1 d . . .
C25 C 0.5449(4) 0.6939(4) 0.0793(3) 0.0240(10) Uani 1 1 d . . .
H25 H 0.4849 0.6889 0.0641 0.029 Uiso 1 1 d R . .
F1 F 0.1390(4) 0.6735(3) -0.1187(4) 0.0871(17) Uani 1 1 d . . .
C2 C 0.1519(4) 1.0573(3) 0.2658(3) 0.0232(10) Uani 1 1 d . . .
C123 C 0.2537(4) 0.1100(4) 0.5557(3) 0.0282(11) Uani 1 1 d . . .
H123 H 0.2806 0.0510 0.5784 0.034 Uiso 1 1 d R . .
C109 C 0.1983(4) 0.7799(4) 0.2069(3) 0.0278(11) Uani 1 1 d . . .
H109A H 0.1817 0.8160 0.1626 0.033 Uiso 1 1 d R . .
H109B H 0.2694 0.7406 0.1866 0.033 Uiso 1 1 d R . .
H109C H 0.1991 0.8276 0.2442 0.033 Uiso 1 1 d R . .
C21 C 0.6532(4) 0.7938(4) 0.1178(3) 0.0237(10) Uani 1 1 d . . .
H21 H 0.6657 0.8559 0.1311 0.028 Uiso 1 1 d R . .
C118 C -0.1775(4) 0.5018(4) 0.3404(3) 0.0270(10) Uani 1 1 d . . .
H118 H -0.1618 0.5689 0.3317 0.032 Uiso 1 1 d R . .
C5 C 0.2289(4) 0.9378(4) 0.3756(3) 0.0289(11) Uani 1 1 d . . .
H5 H 0.2540 0.8988 0.4130 0.035 Uiso 1 1 d R . .
C120 C 0.1712(3) 0.2900(3) 0.4895(3) 0.0183(9) Uani 1 1 d . . .
C6 C 0.3025(4) 0.9864(3) 0.3101(3) 0.0226(9) Uani 1 1 d . . .
C22 C 0.7251(4) 0.7077(4) 0.1205(3) 0.0278(10) Uani 1 1 d . . .
C125 C 0.1314(4) 0.1966(3) 0.4918(3) 0.0214(9) Uani 1 1 d . . .
H125 H 0.0771 0.1936 0.4702 0.026 Uiso 1 1 d R . .
C13 C 0.2595(4) 0.9270(3) -0.0064(3) 0.0216(9) Uani 1 1 d . . .
C3 C 0.0789(4) 1.0094(4) 0.3331(3) 0.0276(11) Uani 1 1 d . . .
H3 H 0.0036 1.0194 0.3429 0.033 Uiso 1 1 d R . .
C115 C -0.2261(4) 0.3034(4) 0.3663(3) 0.0239(10) Uani 1 1 d . . .
C106 C 0.3628(4) 0.4826(3) 0.2514(3) 0.0222(9) Uani 1 1 d . . .
C14 C 0.2666(4) 0.8269(4) -0.0277(3) 0.0237(10) Uani 1 1 d . . .
H14 H 0.3156 0.7770 -0.0145 0.028 Uiso 1 1 d R . .
C23 C 0.7061(4) 0.6136(4) 0.1034(3) 0.0303(11) Uani 1 1 d . . .
H23 H 0.7545 0.5560 0.1054 0.036 Uiso 1 1 d R . .
F10 F 0.3652(5) 0.1683(7) 0.6569(3) 0.151(3) Uani 1 1 d . . .
C9 C 0.1560(4) 1.2830(4) 0.2415(3) 0.0307(11) Uani 1 1 d . . .
H9A H 0.2034 1.3360 0.2221 0.037 Uiso 1 1 d R . .
H9B H 0.1687 1.2471 0.2874 0.037 Uiso 1 1 d R . .
H9C H 0.0804 1.3125 0.2574 0.037 Uiso 1 1 d R . .
C20 C 0.5612(4) 0.7892(3) 0.0961(3) 0.0202(9) Uani 1 1 d . . .
C107 C 0.1251(4) 0.6263(3) 0.1979(3) 0.0219(9) Uani 1 1 d . . .
H107A H 0.1292 0.6528 0.1442 0.026 Uiso 1 1 d R . .
H107B H 0.0607 0.5899 0.2209 0.026 Uiso 1 1 d R . .
C15 C 0.2033(4) 0.8006(4) -0.0691(3) 0.0258(10) Uani 1 1 d . . .
C16 C 0.1322(4) 0.8739(4) -0.0918(3) 0.0293(11) Uani 1 1 d . . .
H16 H 0.0902 0.8565 -0.1199 0.035 Uiso 1 1 d R . .
C104 C 0.3870(4) 0.4422(4) 0.1158(3) 0.0309(11) Uani 1 1 d . . .
H104 H 0.4261 0.4058 0.0696 0.037 Uiso 1 1 d R . .
F8 F -0.3502(3) 0.1837(3) 0.3865(3) 0.0751(14) Uani 1 1 d . . .
C101 C 0.2627(4) 0.5394(3) 0.2580(3) 0.0195(9) Uani 1 1 d . . .
C24 C 0.6147(4) 0.6068(4) 0.0838(3) 0.0275(10) Uani 1 1 d . . .
H24 H 0.6000 0.5439 0.0738 0.033 Uiso 1 1 d R . .
C12 C 0.4158(4) 1.1632(4) 0.3223(3) 0.0333(12) Uani 1 1 d . . .
H12A H 0.4411 1.1487 0.3671 0.040 Uiso 1 1 d R . .
H12B H 0.3367 1.1673 0.3419 0.040 Uiso 1 1 d R . .
H12C H 0.4385 1.2269 0.2958 0.040 Uiso 1 1 d R . .
C1 C 0.2638(4) 1.0421(3) 0.2536(3) 0.0203(9) Uani 1 1 d . . .
C111 C 0.3914(4) 0.5673(4) 0.4383(3) 0.0305(11) Uani 1 1 d . . .
H111A H 0.4667 0.5408 0.4296 0.037 Uiso 1 1 d R . .
H111B H 0.3432 0.5215 0.4746 0.037 Uiso 1 1 d R . .
H111C H 0.3756 0.6327 0.4617 0.037 Uiso 1 1 d R . .
C122 C 0.2955(4) 0.2008(4) 0.5532(3) 0.0309(11) Uani 1 1 d . . .
B3 B -0.0159(4) 0.4629(4) 0.3940(3) 0.0177(10) Uani 1 1 d . . .
F7 F -0.2258(6) 0.1461(3) 0.4361(4) 0.123(3) Uani 1 1 d . . .
C108 C 0.0040(4) 0.7674(4) 0.2722(3) 0.0284(11) Uani 1 1 d . . .
H108A H -0.0114 0.7920 0.2243 0.034 Uiso 1 1 d R . .
H108B H 0.0002 0.8240 0.3035 0.034 Uiso 1 1 d R . .
H108C H -0.0494 0.7231 0.3040 0.034 Uiso 1 1 d R . .
C8 C 0.1598(4) 1.2640(4) 0.1063(3) 0.0321(11) Uani 1 1 d . . .
H8A H 0.0834 1.2905 0.1210 0.039 Uiso 1 1 d R . .
H8B H 0.1788 1.2168 0.0641 0.039 Uiso 1 1 d R . .
H8C H 0.2046 1.3189 0.0873 0.039 Uiso 1 1 d R . .
C105 C 0.4242(4) 0.4318(4) 0.1810(3) 0.0272(10) Uani 1 1 d . . .
H105 H 0.4900 0.3919 0.1773 0.033 Uiso 1 1 d R . .
C7 C 0.1114(4) 1.1261(4) 0.2078(3) 0.0250(10) Uani 1 1 d . . .
H7A H 0.1162 1.0876 0.1624 0.030 Uiso 1 1 d R . .
H7B H 0.0348 1.1525 0.2347 0.030 Uiso 1 1 d R . .
F9 F -0.1893(4) 0.1415(3) 0.3124(3) 0.0831(16) Uani 1 1 d . . .
C10 C 0.4220(4) 0.9843(4) 0.3016(3) 0.0255(10) Uani 1 1 d . . .
H10A H 0.4280 0.9730 0.3547 0.031 Uiso 1 1 d R . .
H10B H 0.4663 0.9286 0.2683 0.031 Uiso 1 1 d R . .
C116 C -0.2879(4) 0.3751(4) 0.3343(3) 0.0310(11) Uani 1 1 d . . .
H116 H -0.3464 0.3571 0.3225 0.037 Uiso 1 1 d R . .
C17 C 0.1242(4) 0.9741(4) -0.0719(3) 0.0303(11) Uani 1 1 d . . .
H17 H 0.0781 1.0246 -0.0875 0.036 Uiso 1 1 d R . .
C110 C 0.4062(4) 0.4802(4) 0.3202(3) 0.0231(10) Uani 1 1 d . . .
H110A H 0.3775 0.4258 0.3594 0.028 Uiso 1 1 d R . .
H110B H 0.4860 0.4666 0.2988 0.028 Uiso 1 1 d R . .
F2 F 0.2105(9) 0.6286(3) -0.0327(4) 0.169(4) Uani 1 1 d . . .
C19 C 0.2119(5) 0.6933(4) -0.0901(4) 0.0395(13) Uani 1 1 d . . .
B4 B 0.1271(4) 0.3912(4) 0.4522(3) 0.0182(10) Uani 1 1 d . . .
C119 C -0.2492(4) 0.1957(4) 0.3775(4) 0.0346(12) Uani 1 1 d . . .
C26 C 0.8259(5) 0.7169(5) 0.1381(4) 0.0419(14) Uani 1 1 d . . .
F5 F 0.8615(4) 0.6389(4) 0.1721(4) 0.114(2) Uani 1 1 d . . .
F12 F 0.4210(10) 0.2832(5) 0.5768(9) 0.306(9) Uani 1 1 d . . .
C126 C 0.3835(6) 0.2035(5) 0.5861(5) 0.058(2) Uani 1 1 d . . .
B2 B 0.4837(4) 0.8902(4) 0.0901(3) 0.0196(10) Uani 1 1 d . . .
C11 C 0.5851(4) 1.0714(4) 0.2375(3) 0.0319(11) Uani 1 1 d . . .
H11A H 0.6115 1.1335 0.2099 0.038 Uiso 1 1 d R . .
H11B H 0.6154 1.0165 0.2012 0.038 Uiso 1 1 d R . .
H11C H 0.6075 1.0573 0.2836 0.038 Uiso 1 1 d R . .
F4 F 0.9085(3) 0.7421(5) 0.0739(3) 0.0985(19) Uani 1 1 d . . .
F11 F 0.4718(4) 0.1409(8) 0.5502(4) 0.168(4) Uani 1 1 d . . .
B1 B 0.3321(4) 0.9590(4) 0.0401(3) 0.0208(10) Uani 1 1 d . . .
C117 C -0.2639(4) 0.4753(4) 0.3211(4) 0.0364(13) Uani 1 1 d . . .
H117 H -0.3044 0.5239 0.2987 0.044 Uiso 1 1 d R . .
C112 C 0.4334(4) 0.6589(4) 0.3079(3) 0.0287(11) Uani 1 1 d . . .
H112A H 0.4052 0.7230 0.3330 0.034 Uiso 1 1 d R . .
H112B H 0.4238 0.6621 0.2565 0.034 Uiso 1 1 d R . .
H112C H 0.5104 0.6442 0.2998 0.034 Uiso 1 1 d R . .
F3 F 0.3057(4) 0.6659(4) -0.1501(4) 0.110(2) Uani 1 1 d . . .
F6 F 0.8151(4) 0.7980(4) 0.1816(4) 0.113(2) Uani 1 1 d . . .
O1 O 0.3142(3) 1.0533(2) 0.06582(19) 0.0242(7) 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
Bi2 O4 2.161(3) . ?
Bi2 O6 2.170(3) . ?
Bi2 C101 2.234(4) . ?
Bi2 N3 2.666(4) . ?
Bi2 N4 2.705(4) . ?
Bi1 O1 2.164(3) . ?
Bi1 O3 2.166(3) . ?
Bi1 C1 2.237(4) . ?
Bi1 N1 2.670(4) . ?
Bi1 N2 2.692(4) . ?
O5 B4 1.393(6) . ?
O5 B3 1.394(6) . ?
O2 B2 1.391(6) . ?
O2 B1 1.397(6) . ?
O4 B3 1.326(6) . ?
O6 B4 1.326(6) . ?
O3 B2 1.329(6) . ?
N3 C109 1.466(6) . ?
N3 C108 1.467(6) . ?
N3 C107 1.468(6) . ?
N2 C11 1.468(6) . ?
N2 C12 1.473(6) . ?
N2 C10 1.480(6) . ?
N1 C8 1.471(6) . ?
N1 C9 1.473(6) . ?
N1 C7 1.477(6) . ?
C103 C104 1.382(7) . ?
C103 C102 1.395(7) . ?
C103 H103 0.9300 . ?
N4 C110 1.469(6) . ?
N4 C112 1.473(6) . ?
N4 C111 1.474(6) . ?
C102 C101 1.393(6) . ?
C102 C107 1.517(6) . ?
C4 C5 1.378(7) . ?
C4 C3 1.390(8) . ?
C4 H4 0.9299 . ?
C121 C122 1.388(7) . ?
C121 C120 1.389(6) . ?
C121 H121 0.9299 . ?
C18 C17 1.388(7) . ?
C18 C13 1.394(6) . ?
C18 H18 0.9299 . ?
C114 C113 1.391(6) . ?
C114 C115 1.392(6) . ?
C114 H114 0.9299 . ?
C124 C123 1.377(7) . ?
C124 C125 1.387(6) . ?
C124 H124 0.9300 . ?
C113 C118 1.392(6) . ?
C113 B3 1.589(6) . ?
C25 C24 1.385(7) . ?
C25 C20 1.390(6) . ?
C25 H25 0.9298 . ?
F1 C19 1.300(7) . ?
C2 C1 1.390(6) . ?
C2 C3 1.394(7) . ?
C2 C7 1.504(7) . ?
C123 C122 1.385(7) . ?
C123 H123 0.9301 . ?
C109 H109A 0.9601 . ?
C109 H109B 0.9600 . ?
C109 H109C 0.9598 . ?
C21 C22 1.384(7) . ?
C21 C20 1.403(6) . ?
C21 H21 0.9300 . ?
C118 C117 1.391(7) . ?
C118 H118 0.9300 . ?
C5 C6 1.385(7) . ?
C5 H5 0.9301 . ?
C120 C125 1.404(6) . ?
C120 B4 1.572(6) . ?
C6 C1 1.389(7) . ?
C6 C10 1.514(6) . ?
C22 C23 1.390(7) . ?
C22 C26 1.487(7) . ?
C125 H125 0.9299 . ?
C13 C14 1.397(6) . ?
C13 B1 1.585(7) . ?
C3 H3 0.9300 . ?
C115 C116 1.379(7) . ?
C115 C119 1.484(7) . ?
C106 C101 1.388(6) . ?
C106 C105 1.388(7) . ?
C106 C110 1.518(6) . ?
C14 C15 1.385(7) . ?
C14 H14 0.9301 . ?
C23 C24 1.378(7) . ?
C23 H23 0.9300 . ?
F10 C126 1.247(9) . ?
C9 H9A 0.9601 . ?
C9 H9B 0.9601 . ?
C9 H9C 0.9600 . ?
C20 B2 1.583(7) . ?
C107 H107A 0.9700 . ?
C107 H107B 0.9700 . ?
C15 C16 1.387(7) . ?
C15 C19 1.485(7) . ?
C16 C17 1.387(7) . ?
C16 H16 0.9299 . ?
C104 C105 1.397(7) . ?
C104 H104 0.9299 . ?
F8 C119 1.305(6) . ?
C24 H24 0.9301 . ?
C12 H12A 0.9601 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9601 . ?
C111 H111A 0.9599 . ?
C111 H111B 0.9600 . ?
C111 H111C 0.9599 . ?
C122 C126 1.474(7) . ?
F7 C119 1.287(7) . ?
C108 H108A 0.9600 . ?
C108 H108B 0.9601 . ?
C108 H108C 0.9599 . ?
C8 H8A 0.9599 . ?
C8 H8B 0.9599 . ?
C8 H8C 0.9600 . ?
C105 H105 0.9300 . ?
C7 H7A 0.9701 . ?
C7 H7B 0.9700 . ?
F9 C119 1.342(7) . ?
C10 H10A 0.9699 . ?
C10 H10B 0.9700 . ?
C116 C117 1.390(7) . ?
C116 H116 0.9300 . ?
C17 H17 0.9301 . ?
C110 H110A 0.9701 . ?
C110 H110B 0.9699 . ?
F2 C19 1.265(8) . ?
C19 F3 1.328(8) . ?
C26 F5 1.269(7) . ?
C26 F4 1.308(7) . ?
C26 F6 1.344(8) . ?
F12 C126 1.203(8) . ?
C126 F11 1.313(10) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9599 . ?
C11 H11C 0.9600 . ?
B1 O1 1.333(6) . ?
C117 H117 0.9300 . ?
C112 H112A 0.9600 . ?
C112 H112B 0.9600 . ?
C112 H112C 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
O4 Bi2 O6 83.88(11) . . ?
O4 Bi2 C101 91.57(14) . . ?
O6 Bi2 C101 90.82(14) . . ?
O4 Bi2 N3 74.47(11) . . ?
O6 Bi2 N3 149.74(11) . . ?
C101 Bi2 N3 69.31(14) . . ?
O4 Bi2 N4 148.71(12) . . ?
O6 Bi2 N4 72.65(11) . . ?
C101 Bi2 N4 68.90(14) . . ?
N3 Bi2 N4 117.42(11) . . ?
O1 Bi1 O3 83.84(12) . . ?
O1 Bi1 C1 91.09(14) . . ?
O3 Bi1 C1 91.68(14) . . ?
O1 Bi1 N1 73.81(12) . . ?
O3 Bi1 N1 149.95(12) . . ?
C1 Bi1 N1 69.37(15) . . ?
O1 Bi1 N2 148.46(12) . . ?
O3 Bi1 N2 72.84(12) . . ?
C1 Bi1 N2 69.18(14) . . ?
N1 Bi1 N2 118.11(12) . . ?
B4 O5 B3 126.7(4) . . ?
B2 O2 B1 126.4(4) . . ?
B3 O4 Bi2 128.4(3) . . ?
B4 O6 Bi2 128.3(3) . . ?
B2 O3 Bi1 127.9(3) . . ?
C109 N3 C108 110.2(4) . . ?
C109 N3 C107 110.8(4) . . ?
C108 N3 C107 111.0(4) . . ?
C109 N3 Bi2 109.6(3) . . ?
C108 N3 Bi2 113.3(3) . . ?
C107 N3 Bi2 101.6(3) . . ?
C11 N2 C12 110.1(4) . . ?
C11 N2 C10 110.7(4) . . ?
C12 N2 C10 110.3(4) . . ?
C11 N2 Bi1 114.7(3) . . ?
C12 N2 Bi1 109.6(3) . . ?
C10 N2 Bi1 101.1(3) . . ?
C8 N1 C9 110.3(4) . . ?
C8 N1 C7 110.8(4) . . ?
C9 N1 C7 110.6(4) . . ?
C8 N1 Bi1 113.8(3) . . ?
C9 N1 Bi1 109.7(3) . . ?
C7 N1 Bi1 101.5(3) . . ?
C104 C103 C102 120.3(5) . . ?
C104 C103 H103 119.9 . . ?
C102 C103 H103 119.8 . . ?
C110 N4 C112 111.2(4) . . ?
C110 N4 C111 110.5(4) . . ?
C112 N4 C111 110.6(4) . . ?
C110 N4 Bi2 100.8(2) . . ?
C112 N4 Bi2 108.7(3) . . ?
C111 N4 Bi2 114.7(3) . . ?
C101 C102 C103 119.2(4) . . ?
C101 C102 C107 119.1(4) . . ?
C103 C102 C107 121.7(4) . . ?
C5 C4 C3 120.1(5) . . ?
C5 C4 H4 120.2 . . ?
C3 C4 H4 119.8 . . ?
C122 C121 C120 121.6(4) . . ?
C122 C121 H121 119.2 . . ?
C120 C121 H121 119.2 . . ?
C17 C18 C13 122.3(5) . . ?
C17 C18 H18 118.9 . . ?
C13 C18 H18 118.8 . . ?
C113 C114 C115 121.2(4) . . ?
C113 C114 H114 119.3 . . ?
C115 C114 H114 119.4 . . ?
C123 C124 C125 120.0(4) . . ?
C123 C124 H124 119.9 . . ?
C125 C124 H124 120.1 . . ?
C114 C113 C118 117.6(4) . . ?
C114 C113 B3 121.7(4) . . ?
C118 C113 B3 120.7(4) . . ?
C24 C25 C20 122.5(4) . . ?
C24 C25 H25 119.2 . . ?
C20 C25 H25 118.3 . . ?
C1 C2 C3 118.8(5) . . ?
C1 C2 C7 119.9(4) . . ?
C3 C2 C7 121.3(4) . . ?
C124 C123 C122 119.3(4) . . ?
C124 C123 H123 120.5 . . ?
C122 C123 H123 120.2 . . ?
N3 C109 H109A 109.8 . . ?
N3 C109 H109B 109.0 . . ?
H109A C109 H109B 109.5 . . ?
N3 C109 H109C 109.6 . . ?
H109A C109 H109C 109.5 . . ?
H109B C109 H109C 109.5 . . ?
C22 C21 C20 121.3(4) . . ?
C22 C21 H21 119.4 . . ?
C20 C21 H21 119.3 . . ?
C117 C118 C113 121.8(5) . . ?
C117 C118 H118 119.3 . . ?
C113 C118 H118 118.9 . . ?
C4 C5 C6 120.7(5) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 H5 119.8 . . ?
C121 C120 C125 116.7(4) . . ?
C121 C120 B4 120.5(4) . . ?
C125 C120 B4 122.8(4) . . ?
C5 C6 C1 118.9(4) . . ?
C5 C6 C10 121.2(4) . . ?
C1 C6 C10 119.9(4) . . ?
C21 C22 C23 120.4(5) . . ?
C21 C22 C26 119.7(5) . . ?
C23 C22 C26 119.8(5) . . ?
C124 C125 C120 121.9(4) . . ?
C124 C125 H125 118.9 . . ?
C120 C125 H125 119.2 . . ?
C18 C13 C14 117.0(4) . . ?
C18 C13 B1 120.8(4) . . ?
C14 C13 B1 122.2(4) . . ?
C4 C3 C2 120.1(5) . . ?
C4 C3 H3 119.6 . . ?
C2 C3 H3 120.3 . . ?
C116 C115 C114 120.2(4) . . ?
C116 C115 C119 119.6(4) . . ?
C114 C115 C119 120.1(4) . . ?
C101 C106 C105 120.0(4) . . ?
C101 C106 C110 119.4(4) . . ?
C105 C106 C110 120.6(4) . . ?
C15 C14 C13 121.4(4) . . ?
C15 C14 H14 119.3 . . ?
C13 C14 H14 119.3 . . ?
C24 C23 C22 119.3(5) . . ?
C24 C23 H23 120.6 . . ?
C22 C23 H23 120.0 . . ?
N1 C9 H9A 110.0 . . ?
N1 C9 H9B 109.1 . . ?
H9A C9 H9B 109.5 . . ?
N1 C9 H9C 109.4 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C25 C20 C21 116.7(4) . . ?
C25 C20 B2 123.6(4) . . ?
C21 C20 B2 119.8(4) . . ?
N3 C107 C102 110.1(4) . . ?
N3 C107 H107A 109.5 . . ?
C102 C107 H107A 109.4 . . ?
N3 C107 H107B 109.9 . . ?
C102 C107 H107B 109.8 . . ?
H107A C107 H107B 108.1 . . ?
C14 C15 C16 120.5(5) . . ?
C14 C15 C19 120.1(5) . . ?
C16 C15 C19 119.4(5) . . ?
C15 C16 C17 119.3(5) . . ?
C15 C16 H16 120.6 . . ?
C17 C16 H16 120.1 . . ?
C103 C104 C105 120.2(4) . . ?
C103 C104 H104 120.0 . . ?
C105 C104 H104 119.8 . . ?
C106 C101 C102 120.4(4) . . ?
C106 C101 Bi2 120.0(3) . . ?
C102 C101 Bi2 119.5(3) . . ?
C23 C24 C25 119.8(5) . . ?
C23 C24 H24 120.1 . . ?
C25 C24 H24 120.2 . . ?
N2 C12 H12A 109.2 . . ?
N2 C12 H12B 109.9 . . ?
H12A C12 H12B 109.5 . . ?
N2 C12 H12C 109.3 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C6 C1 C2 121.2(4) . . ?
C6 C1 Bi1 119.5(3) . . ?
C2 C1 Bi1 119.3(3) . . ?
N4 C111 H111A 109.7 . . ?
N4 C111 H111B 109.2 . . ?
H111A C111 H111B 109.5 . . ?
N4 C111 H111C 109.5 . . ?
H111A C111 H111C 109.5 . . ?
H111B C111 H111C 109.5 . . ?
C123 C122 C121 120.4(5) . . ?
C123 C122 C126 119.7(5) . . ?
C121 C122 C126 119.9(5) . . ?
O4 B3 O5 125.6(4) . . ?
O4 B3 C113 119.9(4) . . ?
O5 B3 C113 114.4(4) . . ?
N3 C108 H108A 109.5 . . ?
N3 C108 H108B 109.5 . . ?
H108A C108 H108B 109.5 . . ?
N3 C108 H108C 109.4 . . ?
H108A C108 H108C 109.5 . . ?
H108B C108 H108C 109.5 . . ?
N1 C8 H8A 109.6 . . ?
N1 C8 H8B 109.1 . . ?
H8A C8 H8B 109.5 . . ?
N1 C8 H8C 109.7 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C106 C105 C104 119.6(4) . . ?
C106 C105 H105 120.0 . . ?
C104 C105 H105 120.5 . . ?
N1 C7 C2 110.1(4) . . ?
N1 C7 H7A 109.3 . . ?
C2 C7 H7A 109.4 . . ?
N1 C7 H7B 109.9 . . ?
C2 C7 H7B 109.9 . . ?
H7A C7 H7B 108.1 . . ?
N2 C10 C6 110.6(4) . . ?
N2 C10 H10A 109.4 . . ?
C6 C10 H10A 109.2 . . ?
N2 C10 H10B 109.6 . . ?
C6 C10 H10B 109.7 . . ?
H10A C10 H10B 108.1 . . ?
C115 C116 C117 119.7(4) . . ?
C115 C116 H116 120.3 . . ?
C117 C116 H116 119.9 . . ?
C16 C17 C18 119.5(5) . . ?
C16 C17 H17 120.6 . . ?
C18 C17 H17 119.9 . . ?
N4 C110 C106 110.8(4) . . ?
N4 C110 H110A 109.5 . . ?
C106 C110 H110A 109.6 . . ?
N4 C110 H110B 109.6 . . ?
C106 C110 H110B 109.3 . . ?
H110A C110 H110B 108.1 . . ?
F2 C19 F1 107.3(6) . . ?
F2 C19 F3 104.7(7) . . ?
F1 C19 F3 101.7(5) . . ?
F2 C19 C15 114.3(5) . . ?
F1 C19 C15 115.5(5) . . ?
F3 C19 C15 112.1(5) . . ?
O6 B4 O5 125.2(4) . . ?
O6 B4 C120 119.3(4) . . ?
O5 B4 C120 115.5(4) . . ?
F7 C119 F8 108.2(5) . . ?
F7 C119 F9 104.0(6) . . ?
F8 C119 F9 102.6(5) . . ?
F7 C119 C115 114.1(4) . . ?
F8 C119 C115 114.4(5) . . ?
F9 C119 C115 112.3(5) . . ?
F5 C26 F4 107.3(6) . . ?
F5 C26 F6 108.5(6) . . ?
F4 C26 F6 97.8(6) . . ?
F5 C26 C22 115.5(5) . . ?
F4 C26 C22 113.4(5) . . ?
F6 C26 C22 112.9(5) . . ?
F12 C126 F10 110.3(9) . . ?
F12 C126 F11 101.8(9) . . ?
F10 C126 F11 97.7(6) . . ?
F12 C126 C122 115.9(5) . . ?
F10 C126 C122 116.3(6) . . ?
F11 C126 C122 112.3(7) . . ?
O3 B2 O2 125.6(4) . . ?
O3 B2 C20 119.1(4) . . ?
O2 B2 C20 115.3(4) . . ?
N2 C11 H11A 109.7 . . ?
N2 C11 H11B 109.1 . . ?
H11A C11 H11B 109.5 . . ?
N2 C11 H11C 109.6 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O1 B1 O2 125.4(4) . . ?
O1 B1 C13 119.6(4) . . ?
O2 B1 C13 115.0(4) . . ?
C116 C117 C118 119.4(5) . . ?
C116 C117 H117 120.2 . . ?
C118 C117 H117 120.4 . . ?
N4 C112 H112A 109.7 . . ?
N4 C112 H112B 109.4 . . ?
H112A C112 H112B 109.5 . . ?
N4 C112 H112C 109.3 . . ?
H112A C112 H112C 109.5 . . ?
H112B C112 H112C 109.5 . . ?
B1 O1 Bi1 128.4(3) . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         1.577
_refine_diff_density_min         -1.417
_refine_diff_density_rms         0.137
_database_code_depnum_ccdc_archive 'CCDC 963756'
#######################################################################
#
#                 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_shelxl

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H27 B2 Br2 N2 O3 Sb'
_chemical_formula_sum            'C24 H27 B2 Br2 N2 O3 Sb'
_chemical_formula_weight         694.67

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'
O O 0.0106 0.0060 '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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P n m a'
_symmetry_space_group_name_Hall  '-P 2ac 2n'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x, y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z-1/2'
'x, -y-1/2, z'

_cell_length_a                   12.6750(10)
_cell_length_b                   23.6280(10)
_cell_length_c                   9.1971(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2754.4(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(1)
_cell_measurement_reflns_used    20442
_cell_measurement_theta_min      1
_cell_measurement_theta_max      27.5

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.26
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.675
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1360
_exptl_absorpt_coefficient_mu    3.930
# Absorption correction 

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 0 0 0.060
1 0 0 0.131
0 0 1 0.140
0 0 -1 0.138
0 -1 0 0.031
0 1 0 0.132


_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.432
_exptl_absorpt_correction_T_max  0.556
_exptl_absorpt_process_details   
;
Gaussian integration (Coppens, 1970)
;

_diffrn_ambient_temperature      150(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Nonius KappaCCD area detector'
_diffrn_measurement_method       'φ and ω scans to fill the Ewald sphere'
_diffrn_detector_area_resol_mean 9.091
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            20386
_diffrn_reflns_av_R_equivalents  0.0599
_diffrn_reflns_av_sigmaI/netI    0.0326
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         2.38
_diffrn_reflns_theta_max         27.50
_reflns_number_total             3208
_reflns_number_gt                2453
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
'COLLECT (Hooft, 1998) and DENZO (Otwinowski & Minor, 1997)'
_computing_cell_refinement       'COLLECT and DENZO'
_computing_data_reduction        'COLLECT and DENZO'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXL-97 (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. 
;

_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)+(0.0293P)²+5.8218P] 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         3208
_refine_ls_number_parameters     160
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0701
_refine_ls_R_factor_gt           0.0451
_refine_ls_wR_factor_ref         0.1013
_refine_ls_wR_factor_gt          0.0876
_refine_ls_goodness_of_fit_ref   1.155
_refine_ls_restrained_S_all      1.155
_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
Sb1 Sb 0.33783(3) 0.2500 0.04610(4) 0.04069(13) Uani 1 2 d S . .
Br1 Br -0.15517(5) -0.00592(3) -0.24299(10) 0.0923(3) Uani 1 1 d . . .
O1 O 0.2350(2) 0.19064(13) -0.0343(3) 0.0463(7) Uani 1 1 d . . .
O2 O 0.0882(3) 0.2500 -0.0937(5) 0.0473(10) Uani 1 2 d S . .
N1 N 0.3825(3) 0.34594(18) 0.1791(4) 0.0513(9) Uani 1 1 d . . .
C1 C 0.2691(4) 0.2500 0.2598(7) 0.0437(14) Uani 1 2 d S . .
C10 C -0.1054(4) 0.1099(2) -0.2010(5) 0.0511(11) Uani 1 1 d . . .
H10 H -0.1754 0.1163 -0.2269 0.061 Uiso 1 1 d R . .
C9 C -0.0393(3) 0.15459(19) -0.1678(5) 0.0474(11) Uani 1 1 d . . .
H9 H -0.0655 0.1913 -0.1722 0.057 Uiso 1 1 d R . .
C8 C 0.0660(3) 0.14616(19) -0.1271(4) 0.0390(9) Uani 1 1 d . . .
C13 C 0.1016(3) 0.0908(2) -0.1209(5) 0.0483(11) Uani 1 1 d . . .
H13 H 0.1711 0.0839 -0.0939 0.058 Uiso 1 1 d R . .
C11 C -0.0655(4) 0.0556(2) -0.1947(5) 0.0528(12) Uani 1 1 d . . .
C2 C 0.2503(3) 0.3013(2) 0.3315(5) 0.0509(11) Uani 1 1 d . . .
C5 C 0.2850(4) 0.3553(2) 0.2625(6) 0.0555(12) Uani 1 1 d . . .
H5A H 0.2304 0.3689 0.1975 0.067 Uiso 1 1 d R . .
H5B H 0.2967 0.3838 0.3366 0.067 Uiso 1 1 d R . .
C6 C 0.4731(4) 0.3362(3) 0.2752(6) 0.0676(15) Uani 1 1 d . . .
H6A H 0.4898 0.3702 0.3274 0.081 Uiso 1 1 d R . .
H6B H 0.5327 0.3251 0.2174 0.081 Uiso 1 1 d R . .
H6C H 0.4564 0.3066 0.3429 0.081 Uiso 1 1 d R . .
C3 C 0.2036(4) 0.3005(3) 0.4678(6) 0.0638(14) Uani 1 1 d . . .
H3 H 0.1911 0.3344 0.5165 0.077 Uiso 1 1 d R . .
C4 C 0.1774(6) 0.2500 0.5327(8) 0.073(2) Uani 1 2 d S . .
H4 H 0.1399 0.2500 0.6196 0.088 Uiso 1 2 d SR . .
C12 C 0.0371(4) 0.0455(2) -0.1542(6) 0.0584(13) Uani 1 1 d . . .
H12 H 0.0625 0.0087 -0.1472 0.070 Uiso 1 1 d R . .
C7 C 0.4049(5) 0.3937(2) 0.0816(6) 0.0711(16) Uani 1 1 d . . .
H7A H 0.4108 0.4281 0.1368 0.085 Uiso 1 1 d R . .
H7B H 0.3484 0.3973 0.0127 0.085 Uiso 1 1 d R . .
H7C H 0.4698 0.3869 0.0308 0.085 Uiso 1 1 d R . .
B1 B 0.1363(4) 0.1977(2) -0.0817(5) 0.0386(11) 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
Sb1 O1 2.052(3) 8_565 ?
Sb1 O1 2.052(3) . ?
Sb1 C1 2.150(6) . ?
Br1 C11 1.899(5) . ?
O1 B1 1.336(5) . ?
O2 B1 1.382(5) . ?
O2 B1 1.382(5) 8_565 ?
N1 C6 1.467(6) . ?
N1 C7 1.469(7) . ?
N1 C5 1.471(6) . ?
C1 C2 1.401(6) . ?
C1 C2 1.401(6) 8_565 ?
C10 C11 1.380(7) . ?
C10 C9 1.382(6) . ?
C10 H10 0.9299 . ?
C9 C8 1.400(6) . ?
C9 H9 0.9299 . ?
C8 C13 1.384(6) . ?
C8 B1 1.566(6) . ?
C13 C12 1.382(6) . ?
C13 H13 0.9300 . ?
C11 C12 1.374(7) . ?
C2 C3 1.387(7) . ?
C2 C5 1.490(7) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 H6A 0.9599 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C3 C4 1.375(7) . ?
C3 H3 0.9300 . ?
C4 C3 1.375(7) 8_565 ?
C4 H4 0.9301 . ?
C12 H12 0.9301 . ?
C7 H7A 0.9601 . ?
C7 H7B 0.9599 . ?
C7 H7C 0.9599 . ?

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
O1 Sb1 O1 86.23(16) 8_565 . ?
O1 Sb1 C1 94.12(14) 8_565 . ?
O1 Sb1 C1 94.12(14) . . ?
B1 O1 Sb1 128.8(3) . . ?
B1 O2 B1 126.7(5) . 8_565 ?
C6 N1 C7 109.7(4) . . ?
C6 N1 C5 111.5(4) . . ?
C7 N1 C5 111.4(4) . . ?
C2 C1 C2 120.0(6) . 8_565 ?
C2 C1 Sb1 119.9(3) . . ?
C2 C1 Sb1 119.9(3) 8_565 . ?
C11 C10 C9 118.5(4) . . ?
C11 C10 H10 120.7 . . ?
C9 C10 H10 120.8 . . ?
C10 C9 C8 121.9(4) . . ?
C10 C9 H9 119.1 . . ?
C8 C9 H9 119.0 . . ?
C13 C8 C9 117.1(4) . . ?
C13 C8 B1 122.6(4) . . ?
C9 C8 B1 120.2(4) . . ?
C12 C13 C8 122.0(4) . . ?
C12 C13 H13 118.9 . . ?
C8 C13 H13 119.0 . . ?
C12 C11 C10 121.4(4) . . ?
C12 C11 Br1 119.8(4) . . ?
C10 C11 Br1 118.8(4) . . ?
C3 C2 C1 119.1(5) . . ?
C3 C2 C5 121.6(5) . . ?
C1 C2 C5 119.3(4) . . ?
N1 C5 C2 110.0(4) . . ?
N1 C5 H5A 109.1 . . ?
C2 C5 H5A 109.6 . . ?
N1 C5 H5B 110.0 . . ?
C2 C5 H5B 109.9 . . ?
H5A C5 H5B 108.2 . . ?
N1 C6 H6A 110.0 . . ?
N1 C6 H6B 109.0 . . ?
H6A C6 H6B 109.5 . . ?
N1 C6 H6C 109.4 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C4 C3 C2 120.5(6) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.7 . . ?
C3 C4 C3 120.5(7) . 8_565 ?
C3 C4 H4 119.7 . . ?
C3 C4 H4 119.7 8_565 . ?
C11 C12 C13 119.0(4) . . ?
C11 C12 H12 120.6 . . ?
C13 C12 H12 120.4 . . ?
N1 C7 H7A 110.0 . . ?
N1 C7 H7B 109.0 . . ?
H7A C7 H7B 109.5 . . ?
N1 C7 H7C 109.4 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
O1 B1 O2 123.5(4) . . ?
O1 B1 C8 121.5(4) . . ?
O2 B1 C8 115.0(4) . . ?

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         0.915
_refine_diff_density_min         -1.019
_refine_diff_density_rms         0.104
_database_code_depnum_ccdc_archive 'CCDC 963757'
#######################################################################
#
#                 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_shelxl

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H27 B2 F6 N2 O3 Sb'
_chemical_formula_sum            'C26 H27 B2 F6 N2 O3 Sb'
_chemical_formula_weight         672.87

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'
O O 0.0106 0.0060 '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'
B B 0.0013 0.0007 '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'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   9.0330(7)
_cell_length_b                   16.9461(19)
_cell_length_c                   19.8601(9)
_cell_angle_alpha                90
_cell_angle_beta                 108.624(5)
_cell_angle_gamma                90
_cell_volume                     2880.9(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(1)
_cell_measurement_reflns_used    24322
_cell_measurement_theta_min      1
_cell_measurement_theta_max      27.5

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.551
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1344
_exptl_absorpt_coefficient_mu    1.027
# Absorption correction 

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -1 -1 0.132
0 1 1 0.065
0 1 -1 0.119
0 -1 1 0.113
1 0 0 0.069
-1 0 0 0.076


_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.801
_exptl_absorpt_correction_T_max  0.880
_exptl_absorpt_process_details   
;
Gaussian integration (Coppens, 1970)
;

_diffrn_ambient_temperature      150(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Nonius KappaCCD area detector'
_diffrn_measurement_method       'φ and ω scans to fill the Ewald sphere'
_diffrn_detector_area_resol_mean 9.091
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            24278
_diffrn_reflns_av_R_equivalents  0.0490
_diffrn_reflns_av_sigmaI/netI    0.0409
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.62
_diffrn_reflns_theta_max         27.50
_reflns_number_total             6575
_reflns_number_gt                4845
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
'COLLECT (Hooft, 1998) and DENZO (Otwinowski & Minor, 1997)'
_computing_cell_refinement       'COLLECT and DENZO'
_computing_data_reduction        'COLLECT and DENZO'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXL-97 (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. 
;

_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)+(0.0331P)²+4.9774P] 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         6575
_refine_ls_number_parameters     361
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0735
_refine_ls_R_factor_gt           0.0442
_refine_ls_wR_factor_ref         0.1064
_refine_ls_wR_factor_gt          0.0897
_refine_ls_goodness_of_fit_ref   1.121
_refine_ls_restrained_S_all      1.121
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Sb1 Sb 0.75333(3) 0.066124(15) 0.136064(13) 0.03706(9) Uani 1 1 d . . .
O1 O 0.8438(3) 0.08756(16) 0.24246(14) 0.0421(7) Uani 1 1 d . . .
O3 O 0.6762(3) 0.18056(17) 0.13023(14) 0.0447(7) Uani 1 1 d . . .
O2 O 0.8429(3) 0.22890(16) 0.24241(15) 0.0450(7) Uani 1 1 d . . .
N2 N 0.6923(5) 0.1127(2) 0.00327(18) 0.0495(9) Uani 1 1 d . . .
N1 N 0.9550(4) -0.0434(2) 0.18630(19) 0.0425(8) Uani 1 1 d . . .
C1 C 0.9666(5) 0.0971(2) 0.1177(2) 0.0410(9) Uani 1 1 d . . .
C25 C 0.7083(6) 0.3704(3) 0.1139(2) 0.0530(11) Uani 1 1 d . . .
H25 H 0.7831 0.3498 0.0956 0.064 Uiso 1 1 d R . .
C7 C 1.1027(5) 0.0006(3) 0.2130(2) 0.0490(10) Uani 1 1 d . . .
H7A H 1.1901 -0.0350 0.2193 0.059 Uiso 1 1 d R . .
H7B H 1.1113 0.0237 0.2588 0.059 Uiso 1 1 d R . .
C24 C 0.6523(8) 0.4461(3) 0.0948(3) 0.0746(17) Uani 1 1 d . . .
H24 H 0.6913 0.4757 0.0648 0.090 Uiso 1 1 d R . .
C18 C 1.1787(6) 0.1839(3) 0.3417(3) 0.0593(12) Uani 1 1 d . . .
H18 H 1.1862 0.2019 0.2987 0.071 Uiso 1 1 d R . .
C21 C 0.5430(5) 0.3576(3) 0.1839(3) 0.0511(11) Uani 1 1 d . . .
C20 C 0.6561(5) 0.3242(2) 0.1589(2) 0.0400(9) Uani 1 1 d . . .
F6 F 0.4986(10) 0.3464(4) 0.2912(3) 0.203(3) Uani 1 1 d . . .
C13 C 1.0356(5) 0.1587(2) 0.3449(2) 0.0423(9) Uani 1 1 d . . .
B2 B 0.7257(5) 0.2378(3) 0.1778(2) 0.0365(9) Uani 1 1 d . . .
C8 C 0.9565(6) -0.0966(3) 0.1278(3) 0.0568(12) Uani 1 1 d . . .
H8A H 0.9733 -0.0665 0.0899 0.068 Uiso 1 1 d R . .
H8B H 0.8583 -0.1238 0.1105 0.068 Uiso 1 1 d R . .
H8C H 1.0392 -0.1344 0.1450 0.068 Uiso 1 1 d R . .
B1 B 0.8955(5) 0.1563(3) 0.2726(2) 0.0387(10) Uani 1 1 d . . .
C11 C 0.7168(6) 0.0462(3) -0.0390(2) 0.0576(12) Uani 1 1 d . . .
H11A H 0.6348 0.0082 -0.0452 0.069 Uiso 1 1 d R . .
H11B H 0.8156 0.0219 -0.0150 0.069 Uiso 1 1 d R . .
H11C H 0.7166 0.0649 -0.0847 0.069 Uiso 1 1 d R . .
C9 C 0.9230(6) -0.0884(3) 0.2433(3) 0.0621(13) Uani 1 1 d . . .
H9A H 1.0065 -0.1250 0.2635 0.075 Uiso 1 1 d R . .
H9B H 0.8267 -0.1168 0.2241 0.075 Uiso 1 1 d R . .
H9C H 0.9144 -0.0528 0.2795 0.075 Uiso 1 1 d R . .
F4 F 0.5170(4) 0.2381(2) 0.2411(2) 0.0911(11) Uani 1 1 d . . .
C6 C 0.9648(6) 0.1484(2) 0.0624(2) 0.0492(11) Uani 1 1 d . . .
C2 C 1.1070(5) 0.0645(3) 0.1614(2) 0.0440(9) Uani 1 1 d . . .
C3 C 1.2464(6) 0.0909(3) 0.1542(3) 0.0584(13) Uani 1 1 d . . .
H3 H 1.3410 0.0723 0.1846 0.070 Uiso 1 1 d R . .
C14 C 1.0306(6) 0.1336(3) 0.4111(2) 0.0523(12) Uani 1 1 d . . .
C5 C 1.1070(7) 0.1723(3) 0.0559(3) 0.0642(14) Uani 1 1 d . . .
H5 H 1.1078 0.2065 0.0193 0.077 Uiso 1 1 d R . .
C17 C 1.3125(7) 0.1832(3) 0.4015(4) 0.0814(19) Uani 1 1 d . . .
H17 H 1.4078 0.1995 0.3976 0.098 Uiso 1 1 d R . .
C10 C 0.8113(6) 0.1739(3) 0.0105(2) 0.0593(13) Uani 1 1 d . . .
H10A H 0.7775 0.2223 0.0271 0.071 Uiso 1 1 d R . .
H10B H 0.8237 0.1842 -0.0354 0.071 Uiso 1 1 d R . .
F2 F 0.8630(5) 0.0270(3) 0.4049(3) 0.1154(14) Uani 1 1 d . . .
C12 C 0.5321(7) 0.1433(3) -0.0282(3) 0.0723(16) Uani 1 1 d . . .
H12A H 0.5212 0.1665 -0.0736 0.087 Uiso 1 1 d R . .
H12B H 0.5123 0.1826 0.0027 0.087 Uiso 1 1 d R . .
H12C H 0.4586 0.1009 -0.0340 0.087 Uiso 1 1 d R . .
F3 F 0.8760(6) 0.1127(4) 0.4838(2) 0.145(2) Uani 1 1 d . . .
F1 F 0.7576(4) 0.1365(3) 0.3749(2) 0.1084(14) Uani 1 1 d . . .
C15 C 1.1665(8) 0.1340(3) 0.4709(3) 0.0747(18) Uani 1 1 d . . .
H15 H 1.1614 0.1168 0.5145 0.090 Uiso 1 1 d R . .
F5 F 0.3182(5) 0.3080(3) 0.2049(3) 0.146(2) Uani 1 1 d . . .
C4 C 1.2459(7) 0.1461(3) 0.1022(3) 0.0695(16) Uani 1 1 d . . .
H4 H 1.3397 0.1650 0.0987 0.083 Uiso 1 1 d R . .
C19 C 0.8832(8) 0.1039(4) 0.4188(3) 0.0741(16) Uani 1 1 d . . .
C22 C 0.4871(7) 0.4336(3) 0.1642(3) 0.0739(16) Uani 1 1 d . . .
H22 H 0.4108 0.4545 0.1814 0.089 Uiso 1 1 d R . .
C26 C 0.4801(8) 0.3138(4) 0.2328(4) 0.0840(19) Uani 1 1 d . . .
C16 C 1.3045(8) 0.1588(3) 0.4650(4) 0.085(2) Uani 1 1 d . . .
H16 H 1.3933 0.1594 0.5048 0.102 Uiso 1 1 d R . .
C23 C 0.5415(8) 0.4774(3) 0.1203(4) 0.0805(19) Uani 1 1 d . . .
H23 H 0.5037 0.5282 0.1075 0.097 Uiso 1 1 d 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
Sb1 O1 2.040(3) . ?
Sb1 O3 2.051(3) . ?
Sb1 C1 2.137(4) . ?
Sb1 N1 2.569(3) . ?
O1 B1 1.324(5) . ?
O3 B2 1.327(5) . ?
O2 B1 1.384(5) . ?
O2 B2 1.387(5) . ?
N2 C11 1.464(5) . ?
N2 C10 1.468(6) . ?
N2 C12 1.475(6) . ?
N1 C9 1.468(6) . ?
N1 C7 1.472(5) . ?
N1 C8 1.474(6) . ?
C1 C6 1.398(6) . ?
C1 C2 1.402(6) . ?
C25 C20 1.381(6) . ?
C25 C24 1.387(7) . ?
C25 H25 0.9301 . ?
C7 C2 1.499(6) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C24 C23 1.366(9) . ?
C24 H24 0.9299 . ?
C18 C13 1.382(7) . ?
C18 C17 1.397(7) . ?
C18 H18 0.9300 . ?
C21 C20 1.390(6) . ?
C21 C22 1.394(7) . ?
C21 C26 1.472(8) . ?
C20 B2 1.590(6) . ?
F6 C26 1.248(7) . ?
C13 C14 1.396(6) . ?
C13 B1 1.584(6) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
F4 C26 1.321(7) . ?
C6 C5 1.392(7) . ?
C6 C10 1.502(7) . ?
C2 C3 1.387(6) . ?
C3 C4 1.391(8) . ?
C3 H3 0.9301 . ?
C14 C15 1.409(7) . ?
C14 C19 1.476(8) . ?
C5 C4 1.372(8) . ?
C5 H5 0.9301 . ?
C17 C16 1.351(9) . ?
C17 H17 0.9299 . ?
C10 H10A 0.9699 . ?
C10 H10B 0.9700 . ?
F2 C19 1.333(7) . ?
C12 H12A 0.9601 . ?
C12 H12B 0.9599 . ?
C12 H12C 0.9600 . ?
F3 C19 1.321(6) . ?
F1 C19 1.311(7) . ?
C15 C16 1.355(9) . ?
C15 H15 0.9300 . ?
F5 C26 1.392(8) . ?
C4 H4 0.9300 . ?
C22 C23 1.352(9) . ?
C22 H22 0.9300 . ?
C16 H16 0.9300 . ?
C23 H23 0.9300 . ?

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
O1 Sb1 O3 84.64(11) . . ?
O1 Sb1 C1 92.75(13) . . ?
O3 Sb1 C1 93.81(14) . . ?
O1 Sb1 N1 74.14(11) . . ?
O3 Sb1 N1 153.01(11) . . ?
C1 Sb1 N1 71.21(14) . . ?
B1 O1 Sb1 126.2(3) . . ?
B2 O3 Sb1 128.2(3) . . ?
B1 O2 B2 123.5(3) . . ?
C11 N2 C10 111.1(4) . . ?
C11 N2 C12 109.7(4) . . ?
C10 N2 C12 112.4(4) . . ?
C9 N1 C7 111.4(4) . . ?
C9 N1 C8 110.1(4) . . ?
C7 N1 C8 111.0(4) . . ?
C9 N1 Sb1 112.6(3) . . ?
C7 N1 Sb1 102.8(2) . . ?
C8 N1 Sb1 108.6(3) . . ?
C6 C1 C2 120.9(4) . . ?
C6 C1 Sb1 120.2(3) . . ?
C2 C1 Sb1 118.9(3) . . ?
C20 C25 C24 122.1(5) . . ?
C20 C25 H25 118.8 . . ?
C24 C25 H25 119.1 . . ?
N1 C7 C2 109.8(3) . . ?
N1 C7 H7A 109.7 . . ?
C2 C7 H7A 109.9 . . ?
N1 C7 H7B 109.5 . . ?
C2 C7 H7B 109.7 . . ?
H7A C7 H7B 108.2 . . ?
C23 C24 C25 120.3(6) . . ?
C23 C24 H24 120.0 . . ?
C25 C24 H24 119.7 . . ?
C13 C18 C17 121.8(6) . . ?
C13 C18 H18 119.2 . . ?
C17 C18 H18 119.1 . . ?
C20 C21 C22 121.2(5) . . ?
C20 C21 C26 120.8(4) . . ?
C22 C21 C26 118.0(5) . . ?
C25 C20 C21 116.3(4) . . ?
C25 C20 B2 118.9(4) . . ?
C21 C20 B2 124.8(4) . . ?
C18 C13 C14 116.7(4) . . ?
C18 C13 B1 117.0(4) . . ?
C14 C13 B1 126.1(4) . . ?
O3 B2 O2 124.3(4) . . ?
O3 B2 C20 119.1(4) . . ?
O2 B2 C20 116.4(3) . . ?
N1 C8 H8A 109.6 . . ?
N1 C8 H8B 109.6 . . ?
H8A C8 H8B 109.5 . . ?
N1 C8 H8C 109.1 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O1 B1 O2 124.3(4) . . ?
O1 B1 C13 119.7(4) . . ?
O2 B1 C13 115.7(4) . . ?
N2 C11 H11A 109.7 . . ?
N2 C11 H11B 109.3 . . ?
H11A C11 H11B 109.5 . . ?
N2 C11 H11C 109.4 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N1 C9 H9A 109.6 . . ?
N1 C9 H9B 109.3 . . ?
H9A C9 H9B 109.5 . . ?
N1 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C5 C6 C1 118.4(5) . . ?
C5 C6 C10 122.0(4) . . ?
C1 C6 C10 119.6(4) . . ?
C3 C2 C1 118.7(4) . . ?
C3 C2 C7 121.8(4) . . ?
C1 C2 C7 119.5(4) . . ?
C2 C3 C4 120.4(5) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 H3 119.7 . . ?
C13 C14 C15 120.7(5) . . ?
C13 C14 C19 120.2(4) . . ?
C15 C14 C19 119.2(5) . . ?
C4 C5 C6 121.1(5) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 H5 119.4 . . ?
C16 C17 C18 120.4(6) . . ?
C16 C17 H17 119.6 . . ?
C18 C17 H17 120.0 . . ?
N2 C10 C6 110.6(4) . . ?
N2 C10 H10A 109.4 . . ?
C6 C10 H10A 109.4 . . ?
N2 C10 H10B 109.6 . . ?
C6 C10 H10B 109.8 . . ?
H10A C10 H10B 108.1 . . ?
N2 C12 H12A 109.5 . . ?
N2 C12 H12B 109.4 . . ?
H12A C12 H12B 109.5 . . ?
N2 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C16 C15 C14 120.5(6) . . ?
C16 C15 H15 119.9 . . ?
C14 C15 H15 119.6 . . ?
C5 C4 C3 120.1(5) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 120.0 . . ?
F1 C19 F3 107.5(6) . . ?
F1 C19 F2 104.0(5) . . ?
F3 C19 F2 105.4(5) . . ?
F1 C19 C14 113.9(5) . . ?
F3 C19 C14 112.9(5) . . ?
F2 C19 C14 112.4(5) . . ?
C23 C22 C21 121.0(5) . . ?
C23 C22 H22 119.4 . . ?
C21 C22 H22 119.6 . . ?
F6 C26 F4 111.0(7) . . ?
F6 C26 F5 102.3(6) . . ?
F4 C26 F5 100.0(5) . . ?
F6 C26 C21 115.2(6) . . ?
F4 C26 C21 115.9(4) . . ?
F5 C26 C21 110.5(6) . . ?
C17 C16 C15 120.0(5) . . ?
C17 C16 H16 120.2 . . ?
C15 C16 H16 119.8 . . ?
C22 C23 C24 119.1(5) . . ?
C22 C23 H23 120.5 . . ?
C24 C23 H23 120.4 . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         1.251
_refine_diff_density_min         -0.647
_refine_diff_density_rms         0.095
_database_code_depnum_ccdc_archive 'CCDC 963758'
#######################################################################
#
#                 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_shelxl

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H27 B2 Bi Br2 N2 O3'
_chemical_formula_sum            'C24 H27 B2 Bi Br2 N2 O3'
_chemical_formula_weight         781.90

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'
O O 0.0106 0.0060 '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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Bi Bi -4.1077 10.2566 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P n m a'
_symmetry_space_group_name_Hall  '-P 2ac 2n'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x, y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z-1/2'
'x, -y-1/2, z'

_cell_length_a                   12.5821(7)
_cell_length_b                   23.4640(6)
_cell_length_c                   9.1219(17)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2693.0(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(1)
_cell_measurement_reflns_used    24099
_cell_measurement_theta_min      1
_cell_measurement_theta_max      28.5

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.928
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1488
_exptl_absorpt_coefficient_mu    9.542
# Absorption correction 

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 1 0.039
0 0 -1 0.082
-1 1 0 0.065
1 -1 0 0.175
1 1 0 0.168
-1 -1 0 0.116
0 1 0 0.177


_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.145
_exptl_absorpt_correction_T_max  0.341
_exptl_absorpt_process_details   
;
Gaussian integration (Coppens, 1970)
;

_diffrn_ambient_temperature      150(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Nonius KappaCCD area detector'
_diffrn_measurement_method       'φ and ω scans to fill the Ewald sphere'
_diffrn_detector_area_resol_mean 9.091
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            23911
_diffrn_reflns_av_R_equivalents  0.0609
_diffrn_reflns_av_sigmaI/netI    0.0298
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         1.74
_diffrn_reflns_theta_max         28.50
_reflns_number_total             3453
_reflns_number_gt                3023
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
'COLLECT (Hooft, 1998) and DENZO (Otwinowski & Minor, 1997)'
_computing_cell_refinement       'COLLECT and DENZO'
_computing_data_reduction        'COLLECT and DENZO'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXL-97 (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. 
;

_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)+(0.0127P)²+5.4686P] 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         3453
_refine_ls_number_parameters     160
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0342
_refine_ls_R_factor_gt           0.0255
_refine_ls_wR_factor_ref         0.0528
_refine_ls_wR_factor_gt          0.0492
_refine_ls_goodness_of_fit_ref   1.126
_refine_ls_restrained_S_all      1.126
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Bi1 Bi 0.353968(12) 0.2500 0.960500(17) 0.01840(5) Uani 1 2 d S . .
O2 O 0.0950(2) 0.2500 1.0968(4) 0.0227(7) Uani 1 2 d S . .
O1 O 0.24338(17) 0.18778(10) 1.0491(2) 0.0233(5) Uani 1 1 d . . .
C10 C -0.1065(3) 0.11031(15) 1.2023(4) 0.0254(7) Uani 1 1 d . . .
H10 H -0.1767 0.1172 1.2289 0.030 Uiso 1 1 d R . .
C11 C -0.0681(3) 0.05534(14) 1.1929(4) 0.0248(7) Uani 1 1 d . . .
C12 C 0.0357(3) 0.04393(15) 1.1543(4) 0.0275(7) Uani 1 1 d . . .
H12 H 0.0604 0.0067 1.1481 0.033 Uiso 1 1 d R . .
C13 C 0.1025(2) 0.08960(14) 1.1247(3) 0.0218(7) Uani 1 1 d . . .
H13 H 0.1727 0.0824 1.0991 0.026 Uiso 1 1 d R . .
B1 B 0.1430(3) 0.19696(15) 1.0885(4) 0.0190(7) Uani 1 1 d . . .
C9 C -0.0379(2) 0.15485(14) 1.1728(4) 0.0221(6) Uani 1 1 d . . .
H9 H -0.0630 0.1920 1.1805 0.026 Uiso 1 1 d R . .
C8 C 0.0684(2) 0.14563(14) 1.1324(3) 0.0187(6) Uani 1 1 d . . .
N1 N 0.3912(2) 0.34843(13) 0.8210(3) 0.0239(6) Uani 1 1 d . . .
C2 C 0.2572(2) 0.30163(15) 0.6699(4) 0.0234(7) Uani 1 1 d . . .
C1 C 0.2777(3) 0.2500 0.7389(5) 0.0205(9) Uani 1 2 d S . .
C3 C 0.2076(3) 0.30131(18) 0.5321(4) 0.0310(8) Uani 1 1 d . . .
H3 H 0.1942 0.3356 0.4843 0.037 Uiso 1 1 d R . .
C4 C 0.1805(4) 0.2500 0.4671(6) 0.0352(13) Uani 1 2 d S . .
H4 H 0.1428 0.2500 0.3794 0.042 Uiso 1 2 d SR . .
C6 C 0.4804(3) 0.34064(18) 0.7194(4) 0.0327(8) Uani 1 1 d . . .
H6A H 0.4869 0.3738 0.6584 0.039 Uiso 1 1 d R . .
H6B H 0.4676 0.3078 0.6592 0.039 Uiso 1 1 d R . .
H6C H 0.5449 0.3353 0.7739 0.039 Uiso 1 1 d R . .
C5 C 0.2914(3) 0.35670(15) 0.7403(4) 0.0261(7) Uani 1 1 d . . .
H5A H 0.3021 0.3853 0.6649 0.031 Uiso 1 1 d R . .
H5B H 0.2365 0.3702 0.8063 0.031 Uiso 1 1 d R . .
C7 C 0.4127(3) 0.39748(17) 0.9168(4) 0.0334(8) Uani 1 1 d . . .
H7A H 0.4773 0.3913 0.9705 0.040 Uiso 1 1 d R . .
H7B H 0.3548 0.4023 0.9843 0.040 Uiso 1 1 d R . .
H7C H 0.4197 0.4311 0.8576 0.040 Uiso 1 1 d R . .
Br1 Br -0.16098(3) -0.006269(16) 1.23575(5) 0.04339(11) 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
Bi1 O1 2.173(2) . ?
Bi1 O1 2.173(2) 8_565 ?
Bi1 C1 2.237(4) . ?
Bi1 N1 2.678(3) 8_565 ?
Bi1 N1 2.678(3) . ?
O2 B1 1.385(4) . ?
O2 B1 1.385(4) 8_565 ?
O1 B1 1.331(4) . ?
C10 C11 1.380(5) . ?
C10 C9 1.381(5) . ?
C10 H10 0.9300 . ?
C11 C12 1.378(5) . ?
C11 Br1 1.900(3) . ?
C12 C13 1.388(5) . ?
C12 H12 0.9300 . ?
C13 C8 1.384(5) . ?
C13 H13 0.9300 . ?
B1 C8 1.578(5) . ?
C9 C8 1.405(4) . ?
C9 H9 0.9301 . ?
N1 C6 1.467(4) . ?
N1 C5 1.468(4) . ?
N1 C7 1.470(5) . ?
C2 C1 1.390(4) . ?
C2 C3 1.403(5) . ?
C2 C5 1.506(5) . ?
C1 C2 1.389(4) 8_565 ?
C3 C4 1.385(5) . ?
C3 H3 0.9299 . ?
C4 C3 1.385(5) 8_565 ?
C4 H4 0.9300 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9599 . ?
C6 H6C 0.9600 . ?
C5 H5A 0.9699 . ?
C5 H5B 0.9700 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 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
O1 Bi1 O1 84.44(12) . 8_565 ?
O1 Bi1 C1 93.52(10) . . ?
O1 Bi1 C1 93.52(10) 8_565 . ?
O1 Bi1 N1 73.09(8) . 8_565 ?
O1 Bi1 N1 150.25(8) 8_565 8_565 ?
C1 Bi1 N1 69.26(7) . 8_565 ?
O1 Bi1 N1 150.25(8) . . ?
O1 Bi1 N1 73.09(8) 8_565 . ?
C1 Bi1 N1 69.26(7) . . ?
N1 Bi1 N1 119.18(12) 8_565 . ?
B1 O2 B1 127.9(4) . 8_565 ?
B1 O1 Bi1 126.8(2) . . ?
C11 C10 C9 118.4(3) . . ?
C11 C10 H10 120.7 . . ?
C9 C10 H10 120.9 . . ?
C12 C11 C10 121.9(3) . . ?
C12 C11 Br1 119.2(3) . . ?
C10 C11 Br1 118.9(2) . . ?
C11 C12 C13 118.2(3) . . ?
C11 C12 H12 121.0 . . ?
C13 C12 H12 120.8 . . ?
C8 C13 C12 122.4(3) . . ?
C8 C13 H13 118.7 . . ?
C12 C13 H13 118.9 . . ?
O1 B1 O2 125.0(3) . . ?
O1 B1 C8 120.6(3) . . ?
O2 B1 C8 114.4(3) . . ?
C10 C9 C8 122.0(3) . . ?
C10 C9 H9 118.8 . . ?
C8 C9 H9 119.2 . . ?
C13 C8 C9 117.0(3) . . ?
C13 C8 B1 121.9(3) . . ?
C9 C8 B1 121.0(3) . . ?
C6 N1 C5 110.7(3) . . ?
C6 N1 C7 109.4(3) . . ?
C5 N1 C7 110.6(3) . . ?
C6 N1 Bi1 109.1(2) . . ?
C5 N1 Bi1 101.69(19) . . ?
C7 N1 Bi1 115.2(2) . . ?
C1 C2 C3 118.9(3) . . ?
C1 C2 C5 120.1(3) . . ?
C3 C2 C5 120.9(3) . . ?
C2 C1 C2 121.3(4) 8_565 . ?
C2 C1 Bi1 119.3(2) 8_565 . ?
C2 C1 Bi1 119.3(2) . . ?
C4 C3 C2 119.9(4) . . ?
C4 C3 H3 120.4 . . ?
C2 C3 H3 119.7 . . ?
C3 C4 C3 120.8(5) 8_565 . ?
C3 C4 H4 119.6 8_565 . ?
C3 C4 H4 119.6 . . ?
N1 C6 H6A 109.3 . . ?
N1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
N1 C6 H6C 109.6 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N1 C5 C2 110.2(3) . . ?
N1 C5 H5A 109.2 . . ?
C2 C5 H5A 109.3 . . ?
N1 C5 H5B 110.0 . . ?
C2 C5 H5B 109.9 . . ?
H5A C5 H5B 108.2 . . ?
N1 C7 H7A 109.9 . . ?
N1 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
N1 C7 H7C 109.0 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.988
_diffrn_reflns_theta_full        28.50
_diffrn_measured_fraction_theta_full 0.988
_refine_diff_density_max         1.015
_refine_diff_density_min         -0.997
_refine_diff_density_rms         0.129
_database_code_depnum_ccdc_archive 'CCDC 963759'
#######################################################################
#
#                 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_shelxl

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H27 B2 N4 O3 Sb, C H2 Cl2'
_chemical_formula_sum            'C27 H29 B2 Cl2 N4 O3 Sb'
_chemical_formula_weight         671.81

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'
O O 0.0106 0.0060 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   8.9330(5)
_cell_length_b                   18.9640(9)
_cell_length_c                   17.5401(13)
_cell_angle_alpha                90
_cell_angle_beta                 91.832(6)
_cell_angle_gamma                90
_cell_volume                     2969.9(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(1)
_cell_measurement_reflns_used    33420
_cell_measurement_theta_min      1
_cell_measurement_theta_max      28.5

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.503
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1352
_exptl_absorpt_coefficient_mu    1.144
# Absorption correction 

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -1 1 0.170
0 1 1 0.148
0 1 -1 0.160
0 -1 -1 0.140
1 0 0 0.145
-1 0 0 0.132
-1 -1 0 0.077
1 1 0 0.179
1 -1 0 0.171
0 0 1 0.182
1 -1 1 0.164


_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.711
_exptl_absorpt_correction_T_max  0.824
_exptl_absorpt_process_details   
;
Gaussian integration (Coppens, 1970)
;

_diffrn_ambient_temperature      150(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Nonius KappaCCD area detector'
_diffrn_measurement_method       'φ and ω scans to fill the Ewald sphere'
_diffrn_detector_area_resol_mean 9.091
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            33382
_diffrn_reflns_av_R_equivalents  0.0388
_diffrn_reflns_av_sigmaI/netI    0.0245
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.32
_diffrn_reflns_theta_max         28.50
_reflns_number_total             7490
_reflns_number_gt                6534
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
'COLLECT (Hooft, 1998) and DENZO (Otwinowski & Minor, 1997)'
_computing_cell_refinement       'COLLECT and DENZO'
_computing_data_reduction        'COLLECT and DENZO'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXL-97 (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. 
;

_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)+(0.0315P)²+8.4253P] 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         7490
_refine_ls_number_parameters     352
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0450
_refine_ls_R_factor_gt           0.0360
_refine_ls_wR_factor_ref         0.0919
_refine_ls_wR_factor_gt          0.0829
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_restrained_S_all      1.086
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Sb1 Sb 0.979696(19) 0.060343(9) 0.851457(9) 0.01626(6) Uani 1 1 d . . .
Cl1 Cl 0.60624(11) 0.36474(6) 0.91311(5) 0.0455(2) Uani 1 1 d . . .
Cl2 Cl 0.82248(17) 0.35916(8) 1.03978(8) 0.0805(5) Uani 1 1 d . . .
O3 O 0.9393(2) -0.04090(10) 0.88711(11) 0.0217(4) Uani 1 1 d . . .
O2 O 0.7776(2) -0.01921(11) 0.99163(12) 0.0237(4) Uani 1 1 d . . .
O1 O 0.8655(2) 0.09176(10) 0.94512(11) 0.0220(4) Uani 1 1 d . . .
N3 N 0.3537(4) 0.21128(18) 1.26911(18) 0.0411(7) Uani 1 1 d . . .
N4 N 0.7193(4) -0.42151(15) 0.99159(19) 0.0390(7) Uani 1 1 d . . .
N2 N 1.0296(3) -0.01955(13) 0.73353(13) 0.0209(5) Uani 1 1 d . . .
N1 N 0.8855(3) 0.18993(13) 0.82599(13) 0.0212(5) Uani 1 1 d . . .
C10 C 0.8818(3) -0.05107(16) 0.71759(17) 0.0242(6) Uani 1 1 d . . .
H10A H 0.8645 -0.0892 0.7531 0.029 Uiso 1 1 d R . .
H10B H 0.8784 -0.0704 0.6664 0.029 Uiso 1 1 d R . .
C17 C 0.4935(3) 0.08214(17) 1.14842(17) 0.0252(6) Uani 1 1 d . . .
H17 H 0.4254 0.0552 1.1749 0.030 Uiso 1 1 d R . .
C20 C 0.8198(3) -0.14435(14) 0.95392(15) 0.0188(5) Uani 1 1 d . . .
C16 C 0.5093(3) 0.15382(17) 1.16405(16) 0.0235(6) Uani 1 1 d . . .
C25 C 0.8842(3) -0.19512(15) 0.90788(17) 0.0238(6) Uani 1 1 d . . .
H25 H 0.9473 -0.1810 0.8695 0.029 Uiso 1 1 d R . .
C23 C 0.7632(3) -0.28804(15) 0.97485(16) 0.0210(5) Uani 1 1 d . . .
C2 C 0.6820(3) 0.11508(16) 0.77829(16) 0.0231(6) Uani 1 1 d . . .
C26 C 0.7382(4) -0.36235(16) 0.98508(18) 0.0263(6) Uani 1 1 d . . .
C12 C 1.0739(4) 0.02562(18) 0.67039(18) 0.0300(7) Uani 1 1 d . . .
H12A H 1.0945 -0.0032 0.6270 0.036 Uiso 1 1 d R . .
H12B H 1.1620 0.0519 0.6852 0.036 Uiso 1 1 d R . .
H12C H 0.9939 0.0577 0.6574 0.036 Uiso 1 1 d R . .
C18 C 0.5802(3) 0.05136(16) 1.09364(17) 0.0234(6) Uani 1 1 d . . .
H18 H 0.5694 0.0034 1.0836 0.028 Uiso 1 1 d R . .
C11 C 1.1446(4) -0.07351(17) 0.74886(19) 0.0300(7) Uani 1 1 d . . .
H11A H 1.1188 -0.1005 0.7928 0.036 Uiso 1 1 d R . .
H11B H 1.2400 -0.0513 0.7581 0.036 Uiso 1 1 d R . .
H11C H 1.1498 -0.1041 0.7054 0.036 Uiso 1 1 d R . .
C1 C 0.7837(3) 0.05940(15) 0.77703(15) 0.0188(5) Uani 1 1 d . . .
C6 C 0.7621(3) 0.00438(16) 0.72454(16) 0.0220(6) Uani 1 1 d . . .
C24 C 0.8565(4) -0.26618(15) 0.91748(17) 0.0248(6) Uani 1 1 d . . .
H24 H 0.9003 -0.2993 0.8860 0.030 Uiso 1 1 d R . .
C7 C 0.7225(3) 0.17988(16) 0.82513(17) 0.0247(6) Uani 1 1 d . . .
H7A H 0.6729 0.2210 0.8033 0.030 Uiso 1 1 d R . .
H7B H 0.6893 0.1739 0.8769 0.030 Uiso 1 1 d R . .
C22 C 0.6970(4) -0.23893(16) 1.02209(17) 0.0254(6) Uani 1 1 d . . .
H22 H 0.6343 -0.2537 1.0603 0.030 Uiso 1 1 d R . .
C9 C 0.9348(4) 0.21351(17) 0.75143(17) 0.0284(6) Uani 1 1 d . . .
H9A H 0.8962 0.1820 0.7128 0.034 Uiso 1 1 d R . .
H9B H 1.0423 0.2135 0.7512 0.034 Uiso 1 1 d R . .
H9C H 0.8983 0.2603 0.7414 0.034 Uiso 1 1 d R . .
B2 B 0.8506(4) -0.06307(16) 0.94223(17) 0.0189(6) Uani 1 1 d . . .
C14 C 0.6952(3) 0.16285(15) 1.06881(17) 0.0232(6) Uani 1 1 d . . .
H14 H 0.7615 0.1902 1.0416 0.028 Uiso 1 1 d R . .
B1 B 0.7841(4) 0.05367(16) 0.99215(17) 0.0188(6) Uani 1 1 d . . .
C19 C 0.4218(4) 0.18589(18) 1.22236(18) 0.0291(6) Uani 1 1 d . . .
C21 C 0.7254(3) -0.16778(15) 1.01092(17) 0.0234(6) Uani 1 1 d . . .
H21 H 0.6811 -0.1349 1.0424 0.028 Uiso 1 1 d R . .
C13 C 0.6836(3) 0.09060(15) 1.05299(15) 0.0200(5) Uani 1 1 d . . .
C5 C 0.6327(4) 0.00276(19) 0.67841(17) 0.0289(7) Uani 1 1 d . . .
H5 H 0.6180 -0.0337 0.6435 0.035 Uiso 1 1 d R . .
C4 C 0.5260(4) 0.0553(2) 0.68446(19) 0.0334(7) Uani 1 1 d . . .
H4 H 0.4368 0.0525 0.6559 0.040 Uiso 1 1 d R . .
C8 C 0.9352(4) 0.24079(16) 0.88460(17) 0.0282(6) Uani 1 1 d . . .
H8A H 1.0416 0.2473 0.8825 0.034 Uiso 1 1 d R . .
H8B H 0.9107 0.2231 0.9339 0.034 Uiso 1 1 d R . .
H8C H 0.8857 0.2851 0.8758 0.034 Uiso 1 1 d R . .
C15 C 0.6101(3) 0.19465(16) 1.12376(17) 0.0257(6) Uani 1 1 d . . .
H15 H 0.6204 0.2426 1.1339 0.031 Uiso 1 1 d R . .
C3 C 0.5513(4) 0.11179(19) 0.73294(19) 0.0309(7) Uani 1 1 d . . .
H3 H 0.4805 0.1476 0.7354 0.037 Uiso 1 1 d R . .
C27 C 0.6656(5) 0.4021(2) 1.0009(2) 0.0446(9) Uani 1 1 d . . .
H27A H 0.6892 0.4515 0.9935 0.054 Uiso 1 1 d R . .
H27B H 0.5846 0.3993 1.0363 0.054 Uiso 1 1 d 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
Sb1 O1 2.050(2) . ?
Sb1 O3 2.055(2) . ?
Sb1 C1 2.150(3) . ?
Cl1 C27 1.762(4) . ?
Cl2 C27 1.740(4) . ?
O3 B2 1.337(4) . ?
O2 B2 1.380(4) . ?
O2 B1 1.383(4) . ?
O1 B1 1.330(4) . ?
N3 C19 1.143(4) . ?
N4 C26 1.141(4) . ?
N2 C12 1.465(4) . ?
N2 C10 1.468(4) . ?
N2 C11 1.469(4) . ?
N1 C9 1.463(4) . ?
N1 C8 1.468(4) . ?
N1 C7 1.468(4) . ?
C10 C6 1.508(4) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9698 . ?
C17 C18 1.383(4) . ?
C17 C16 1.393(4) . ?
C17 H17 0.9300 . ?
C20 C25 1.393(4) . ?
C20 C21 1.401(4) . ?
C20 B2 1.580(4) . ?
C16 C15 1.396(4) . ?
C16 C19 1.442(4) . ?
C25 C24 1.381(4) . ?
C25 H25 0.9301 . ?
C23 C24 1.391(4) . ?
C23 C22 1.391(4) . ?
C23 C26 1.439(4) . ?
C2 C3 1.393(4) . ?
C2 C1 1.394(4) . ?
C2 C7 1.516(4) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C18 C13 1.399(4) . ?
C18 H18 0.9301 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9599 . ?
C1 C6 1.401(4) . ?
C6 C5 1.390(4) . ?
C24 H24 0.9300 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C22 C21 1.388(4) . ?
C22 H22 0.9300 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C14 C15 1.385(4) . ?
C14 C13 1.401(4) . ?
C14 H14 0.9302 . ?
B1 C13 1.580(4) . ?
C21 H21 0.9301 . ?
C5 C4 1.385(5) . ?
C5 H5 0.9301 . ?
C4 C3 1.382(5) . ?
C4 H4 0.9301 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9598 . ?
C8 H8C 0.9600 . ?
C15 H15 0.9300 . ?
C3 H3 0.9300 . ?
C27 H27A 0.9701 . ?
C27 H27B 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Sb1 O3 86.04(8) . . ?
O1 Sb1 C1 94.17(9) . . ?
O3 Sb1 C1 91.68(9) . . ?
B2 O3 Sb1 128.88(18) . . ?
B2 O2 B1 125.9(2) . . ?
B1 O1 Sb1 129.42(18) . . ?
C12 N2 C10 110.9(2) . . ?
C12 N2 C11 110.0(2) . . ?
C10 N2 C11 111.8(2) . . ?
C9 N1 C8 109.4(2) . . ?
C9 N1 C7 110.9(2) . . ?
C8 N1 C7 111.7(2) . . ?
N2 C10 C6 109.7(2) . . ?
N2 C10 H10A 110.0 . . ?
C6 C10 H10A 109.8 . . ?
N2 C10 H10B 109.4 . . ?
C6 C10 H10B 109.7 . . ?
H10A C10 H10B 108.2 . . ?
C18 C17 C16 119.5(3) . . ?
C18 C17 H17 120.3 . . ?
C16 C17 H17 120.2 . . ?
C25 C20 C21 117.6(3) . . ?
C25 C20 B2 121.5(3) . . ?
C21 C20 B2 120.9(2) . . ?
C17 C16 C15 120.3(3) . . ?
C17 C16 C19 119.8(3) . . ?
C15 C16 C19 119.9(3) . . ?
C24 C25 C20 121.6(3) . . ?
C24 C25 H25 118.9 . . ?
C20 C25 H25 119.4 . . ?
C24 C23 C22 120.5(3) . . ?
C24 C23 C26 118.8(3) . . ?
C22 C23 C26 120.7(3) . . ?
C3 C2 C1 119.5(3) . . ?
C3 C2 C7 121.8(3) . . ?
C1 C2 C7 118.6(3) . . ?
N4 C26 C23 178.5(4) . . ?
N2 C12 H12A 109.3 . . ?
N2 C12 H12B 109.7 . . ?
H12A C12 H12B 109.5 . . ?
N2 C12 H12C 109.4 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C17 C18 C13 121.5(3) . . ?
C17 C18 H18 119.1 . . ?
C13 C18 H18 119.3 . . ?
N2 C11 H11A 109.5 . . ?
N2 C11 H11B 109.7 . . ?
H11A C11 H11B 109.5 . . ?
N2 C11 H11C 109.1 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C2 C1 C6 119.9(3) . . ?
C2 C1 Sb1 120.2(2) . . ?
C6 C1 Sb1 119.8(2) . . ?
C5 C6 C1 119.6(3) . . ?
C5 C6 C10 121.1(3) . . ?
C1 C6 C10 119.3(3) . . ?
C25 C24 C23 119.5(3) . . ?
C25 C24 H24 120.4 . . ?
C23 C24 H24 120.1 . . ?
N1 C7 C2 109.3(2) . . ?
N1 C7 H7A 109.9 . . ?
C2 C7 H7A 109.9 . . ?
N1 C7 H7B 109.8 . . ?
C2 C7 H7B 109.8 . . ?
H7A C7 H7B 108.2 . . ?
C21 C22 C23 118.9(3) . . ?
C21 C22 H22 120.7 . . ?
C23 C22 H22 120.3 . . ?
N1 C9 H9A 109.2 . . ?
N1 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
N1 C9 H9C 109.7 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
O3 B2 O2 124.6(3) . . ?
O3 B2 C20 120.7(3) . . ?
O2 B2 C20 114.8(2) . . ?
C15 C14 C13 121.6(3) . . ?
C15 C14 H14 119.2 . . ?
C13 C14 H14 119.2 . . ?
O1 B1 O2 124.2(3) . . ?
O1 B1 C13 120.8(3) . . ?
O2 B1 C13 115.0(2) . . ?
N3 C19 C16 179.3(4) . . ?
C22 C21 C20 121.7(3) . . ?
C22 C21 H21 119.1 . . ?
C20 C21 H21 119.2 . . ?
C18 C13 C14 117.7(3) . . ?
C18 C13 B1 120.5(3) . . ?
C14 C13 B1 121.8(3) . . ?
C4 C5 C6 120.1(3) . . ?
C4 C5 H5 120.2 . . ?
C6 C5 H5 119.8 . . ?
C3 C4 C5 120.4(3) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 H4 119.8 . . ?
N1 C8 H8A 109.6 . . ?
N1 C8 H8B 109.2 . . ?
H8A C8 H8B 109.5 . . ?
N1 C8 H8C 109.6 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C14 C15 C16 119.2(3) . . ?
C14 C15 H15 120.4 . . ?
C16 C15 H15 120.4 . . ?
C4 C3 C2 120.2(3) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 120.0 . . ?
Cl2 C27 Cl1 111.7(2) . . ?
Cl2 C27 H27A 109.2 . . ?
Cl1 C27 H27A 109.4 . . ?
Cl2 C27 H27B 109.4 . . ?
Cl1 C27 H27B 109.1 . . ?
H27A C27 H27B 108.0 . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        28.50
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         2.800
_refine_diff_density_min         -2.360
_refine_diff_density_rms         0.112
_database_code_depnum_ccdc_archive 'CCDC 963760'
#######################################################################
#
#                 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_shelxl

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H31 B2 N4 O3 Sb'
_chemical_formula_sum            'C24 H31 B2 N4 O3 Sb'
_chemical_formula_weight         566.90

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'
O O 0.0106 0.0060 '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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'

_cell_length_a                   18.5840(16)
_cell_length_b                   12.1241(18)
_cell_length_c                   22.3840(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5043.4(9)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(1)
_cell_measurement_reflns_used    27114
_cell_measurement_theta_min      1
_cell_measurement_theta_max      27.5

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.11
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.493
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2304
_exptl_absorpt_coefficient_mu    1.127
# Absorption correction 

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -1 0 0.054
0 1 0 0.035
1 0 1 0.121
-1 0 -1 0.175
0 0 -1 0.137
-1 0 1 0.137
1 0 -1 0.121
0 0 1 0.159


_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.758
_exptl_absorpt_correction_T_max  0.904
_exptl_absorpt_process_details   
;
Gaussian integration (Coppens, 1970)
;

_diffrn_ambient_temperature      150(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Nonius KappaCCD area detector'
_diffrn_measurement_method       'φ and ω scans to fill the Ewald sphere'
_diffrn_detector_area_resol_mean 9.091
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            27077
_diffrn_reflns_av_R_equivalents  0.0458
_diffrn_reflns_av_sigmaI/netI    0.0345
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         2.76
_diffrn_reflns_theta_max         27.50
_reflns_number_total             5750
_reflns_number_gt                4396
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
'COLLECT (Hooft, 1998) and DENZO (Otwinowski & Minor, 1997)'
_computing_cell_refinement       'COLLECT and DENZO'
_computing_data_reduction        'COLLECT and DENZO'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXL-97 (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. 
;

_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)+(0.0023P)²+8.7705P] where P=(Fo²+2Fc²)/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         5750
_refine_ls_number_parameters     307
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0571
_refine_ls_R_factor_gt           0.0339
_refine_ls_wR_factor_ref         0.0641
_refine_ls_wR_factor_gt          0.0554
_refine_ls_goodness_of_fit_ref   1.158
_refine_ls_restrained_S_all      1.158
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Sb1 Sb 0.938276(10) 0.087714(15) 0.555344(8) 0.01954(6) Uani 1 1 d . . .
O2 O 1.05711(11) -0.07977(16) 0.62296(8) 0.0239(4) Uani 1 1 d . . .
O1 O 0.93130(11) -0.03480(16) 0.61864(9) 0.0232(4) Uani 1 1 d . . .
C11 C 1.05278(17) 0.2859(3) 0.48899(13) 0.0301(7) Uani 1 1 d . . .
H11A H 1.0684 0.3608 0.4840 0.036 Uiso 1 1 d R . .
H11B H 1.0452 0.2530 0.4505 0.036 Uiso 1 1 d R . .
H11C H 1.0889 0.2451 0.5103 0.036 Uiso 1 1 d R . .
O3 O 1.04185(10) 0.10348(16) 0.58424(8) 0.0236(4) Uani 1 1 d . . .
N4 N 0.98518(13) 0.2839(2) 0.52269(10) 0.0224(5) Uani 1 1 d . . .
N3 N 0.79942(13) 0.0509(2) 0.57249(11) 0.0250(5) Uani 1 1 d . . .
C1 C 0.89640(15) 0.2096(2) 0.61537(12) 0.0206(6) Uani 1 1 d . . .
B2 B 1.08336(18) 0.0227(3) 0.60582(14) 0.0223(7) Uani 1 1 d . . .
C19 C 1.16667(16) 0.0419(2) 0.61514(12) 0.0232(6) Uani 1 1 d . . .
C16 C 0.94643(16) -0.3865(2) 0.75076(12) 0.0239(6) Uani 1 1 d . . .
H16 H 0.9380 -0.4475 0.7749 0.029 Uiso 1 1 d R . .
C24 C 1.19872(16) 0.1414(3) 0.59891(13) 0.0260(7) Uani 1 1 d . . .
H24 H 1.1706 0.1978 0.5832 0.031 Uiso 1 1 d R . .
C15 C 1.01605(16) -0.3633(2) 0.73159(12) 0.0224(6) Uani 1 1 d . . .
C2 C 0.83274(16) 0.1896(2) 0.64677(12) 0.0236(6) Uani 1 1 d . . .
C14 C 1.02695(15) -0.2710(2) 0.69537(12) 0.0212(6) Uani 1 1 d . . .
H14 H 1.0735 -0.2540 0.6831 0.025 Uiso 1 1 d R . .
C18 C 0.90098(16) -0.2299(3) 0.69696(13) 0.0266(7) Uani 1 1 d . . .
H18 H 0.8621 -0.1865 0.6855 0.032 Uiso 1 1 d R . .
C6 C 0.93131(16) 0.3106(2) 0.62131(12) 0.0229(6) Uani 1 1 d . . .
C10 C 0.99483(17) 0.3362(2) 0.58158(13) 0.0252(6) Uani 1 1 d . . .
H10A H 0.9991 0.4154 0.5767 0.030 Uiso 1 1 d R . .
H10B H 1.0388 0.3093 0.5999 0.030 Uiso 1 1 d R . .
C13 C 0.97068(16) -0.2039(2) 0.67719(12) 0.0214(6) Uani 1 1 d . . .
C3 C 0.80855(17) 0.2678(3) 0.68805(13) 0.0292(7) Uani 1 1 d . . .
H3 H 0.7670 0.2537 0.7099 0.035 Uiso 1 1 d R . .
C4 C 0.84599(18) 0.3650(3) 0.69645(14) 0.0331(8) Uani 1 1 d . . .
H4 H 0.8306 0.4150 0.7252 0.040 Uiso 1 1 d R . .
C23 C 1.27246(17) 0.1565(3) 0.60562(13) 0.0302(7) Uani 1 1 d . . .
H23 H 1.2933 0.2228 0.5941 0.036 Uiso 1 1 d R . .
C12 C 0.92805(18) 0.3370(3) 0.48813(14) 0.0334(8) Uani 1 1 d . . .
H12A H 0.8843 0.3376 0.5109 0.040 Uiso 1 1 d R . .
H12B H 0.9206 0.2966 0.4518 0.040 Uiso 1 1 d R . .
H12C H 0.9417 0.4114 0.4788 0.040 Uiso 1 1 d R . .
C21 C 1.28378(18) -0.0250(3) 0.64845(14) 0.0318(7) Uani 1 1 d . . .
C9 C 0.75876(18) 0.1224(3) 0.53190(14) 0.0355(8) Uani 1 1 d . . .
H9A H 0.7081 0.1126 0.5385 0.043 Uiso 1 1 d R . .
H9B H 0.7702 0.1033 0.4914 0.043 Uiso 1 1 d R . .
H9C H 0.7715 0.1980 0.5390 0.043 Uiso 1 1 d R . .
C17 C 0.89003(17) -0.3200(3) 0.73381(13) 0.0270(7) Uani 1 1 d . . .
H17 H 0.8439 -0.3358 0.7473 0.032 Uiso 1 1 d R . .
N2 N 1.32667(18) -0.1070(3) 0.67271(17) 0.0660(11) Uani 1 1 d . . .
H2A H 1.3593 -0.0861 0.6893 0.079 Uiso 1 1 d R . .
H2B H 1.3119 -0.1673 0.6909 0.079 Uiso 1 1 d R . .
C7 C 0.79085(16) 0.0856(3) 0.63503(12) 0.0257(6) Uani 1 1 d . . .
H7A H 0.8075 0.0274 0.6614 0.031 Uiso 1 1 d R . .
H7B H 0.7403 0.0985 0.6433 0.031 Uiso 1 1 d R . .
N1 N 1.07313(14) -0.4337(2) 0.74549(11) 0.0319(6) Uani 1 1 d . . .
H1A H 1.1211 -0.4001 0.7425 0.038 Uiso 1 1 d R . .
H1B H 1.0688 -0.4663 0.7783 0.038 Uiso 1 1 d R . .
C20 C 1.20986(17) -0.0393(3) 0.64045(13) 0.0269(7) Uani 1 1 d . . .
H20 H 1.1887 -0.1052 0.6523 0.032 Uiso 1 1 d R . .
C5 C 0.90623(18) 0.3880(3) 0.66231(14) 0.0311(7) Uani 1 1 d . . .
H5 H 0.9297 0.4553 0.6665 0.037 Uiso 1 1 d R . .
B1 B 0.98530(18) -0.1001(3) 0.63643(14) 0.0220(7) Uani 1 1 d . . .
C8 C 0.77770(18) -0.0646(3) 0.56424(14) 0.0332(8) Uani 1 1 d . . .
H8A H 0.8076 -0.1113 0.5884 0.040 Uiso 1 1 d R . .
H8B H 0.7831 -0.0846 0.5230 0.040 Uiso 1 1 d R . .
H8C H 0.7283 -0.0733 0.5759 0.040 Uiso 1 1 d R . .
C22 C 1.31467(17) 0.0736(3) 0.62960(13) 0.0316(7) Uani 1 1 d . . .
H22 H 1.3641 0.0836 0.6333 0.038 Uiso 1 1 d 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
Sb1 O3 2.0397(19) . ?
Sb1 O1 2.0568(19) . ?
Sb1 C1 2.143(3) . ?
O2 B2 1.389(4) . ?
O2 B1 1.390(4) . ?
O1 B1 1.339(4) . ?
C11 N4 1.466(4) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9601 . ?
C11 H11C 0.9600 . ?
O3 B2 1.337(4) . ?
N4 C12 1.463(4) . ?
N4 C10 1.474(4) . ?
N3 C9 1.466(4) . ?
N3 C8 1.469(4) . ?
N3 C7 1.470(4) . ?
C1 C6 1.392(4) . ?
C1 C2 1.397(4) . ?
B2 C19 1.580(4) . ?
C19 C20 1.391(4) . ?
C19 C24 1.393(4) . ?
C16 C17 1.376(4) . ?
C16 C15 1.392(4) . ?
C16 H16 0.9300 . ?
C24 C23 1.391(4) . ?
C24 H24 0.9299 . ?
C15 N1 1.396(4) . ?
C15 C14 1.397(4) . ?
C2 C3 1.398(4) . ?
C2 C7 1.505(4) . ?
C14 C13 1.386(4) . ?
C14 H14 0.9301 . ?
C18 C17 1.384(4) . ?
C18 C13 1.405(4) . ?
C18 H18 0.9300 . ?
C6 C5 1.393(4) . ?
C6 C10 1.510(4) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9702 . ?
C13 B1 1.578(4) . ?
C3 C4 1.381(5) . ?
C3 H3 0.9302 . ?
C4 C5 1.384(5) . ?
C4 H4 0.9301 . ?
C23 C22 1.383(4) . ?
C23 H23 0.9300 . ?
C12 H12A 0.9599 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C21 N2 1.385(4) . ?
C21 C22 1.391(5) . ?
C21 C20 1.396(4) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9599 . ?
C9 H9C 0.9600 . ?
C17 H17 0.9300 . ?
N2 H2A 0.7556 . ?
N2 H2B 0.8819 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
N1 H1A 0.9814 . ?
N1 H1B 0.8372 . ?
C20 H20 0.9300 . ?
C5 H5 0.9301 . ?
C8 H8A 0.9601 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9602 . ?
C22 H22 0.9300 . ?

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
O3 Sb1 O1 84.76(8) . . ?
O3 Sb1 C1 94.54(9) . . ?
O1 Sb1 C1 92.47(9) . . ?
B2 O2 B1 123.8(2) . . ?
B1 O1 Sb1 125.78(19) . . ?
N4 C11 H11A 109.6 . . ?
N4 C11 H11B 109.3 . . ?
H11A C11 H11B 109.5 . . ?
N4 C11 H11C 109.6 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
B2 O3 Sb1 126.18(19) . . ?
C12 N4 C11 110.0(2) . . ?
C12 N4 C10 111.8(2) . . ?
C11 N4 C10 110.4(2) . . ?
C9 N3 C8 110.1(2) . . ?
C9 N3 C7 111.4(2) . . ?
C8 N3 C7 111.2(2) . . ?
C6 C1 C2 119.9(3) . . ?
C6 C1 Sb1 119.8(2) . . ?
C2 C1 Sb1 120.2(2) . . ?
O3 B2 O2 123.5(3) . . ?
O3 B2 C19 120.3(3) . . ?
O2 B2 C19 116.1(3) . . ?
C20 C19 C24 118.2(3) . . ?
C20 C19 B2 121.0(3) . . ?
C24 C19 B2 120.8(3) . . ?
C17 C16 C15 120.3(3) . . ?
C17 C16 H16 119.9 . . ?
C15 C16 H16 119.8 . . ?
C23 C24 C19 120.5(3) . . ?
C23 C24 H24 119.9 . . ?
C19 C24 H24 119.6 . . ?
C16 C15 N1 120.9(3) . . ?
C16 C15 C14 118.4(3) . . ?
N1 C15 C14 120.6(3) . . ?
C1 C2 C3 119.1(3) . . ?
C1 C2 C7 119.7(3) . . ?
C3 C2 C7 121.2(3) . . ?
C13 C14 C15 122.1(3) . . ?
C13 C14 H14 119.0 . . ?
C15 C14 H14 118.9 . . ?
C17 C18 C13 120.0(3) . . ?
C17 C18 H18 119.8 . . ?
C13 C18 H18 120.2 . . ?
C1 C6 C5 120.0(3) . . ?
C1 C6 C10 119.2(3) . . ?
C5 C6 C10 120.8(3) . . ?
N4 C10 C6 110.1(2) . . ?
N4 C10 H10A 109.5 . . ?
C6 C10 H10A 109.5 . . ?
N4 C10 H10B 109.6 . . ?
C6 C10 H10B 109.9 . . ?
H10A C10 H10B 108.1 . . ?
C14 C13 C18 118.1(3) . . ?
C14 C13 B1 120.5(3) . . ?
C18 C13 B1 121.3(3) . . ?
C4 C3 C2 120.4(3) . . ?
C4 C3 H3 120.2 . . ?
C2 C3 H3 119.4 . . ?
C3 C4 C5 120.3(3) . . ?
C3 C4 H4 119.7 . . ?
C5 C4 H4 120.0 . . ?
C22 C23 C24 120.3(3) . . ?
C22 C23 H23 120.0 . . ?
C24 C23 H23 119.6 . . ?
N4 C12 H12A 109.7 . . ?
N4 C12 H12B 109.1 . . ?
H12A C12 H12B 109.5 . . ?
N4 C12 H12C 109.6 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N2 C21 C22 119.9(3) . . ?
N2 C21 C20 121.8(3) . . ?
C22 C21 C20 118.3(3) . . ?
N3 C9 H9A 109.7 . . ?
N3 C9 H9B 109.2 . . ?
H9A C9 H9B 109.5 . . ?
N3 C9 H9C 109.6 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C16 C17 C18 121.0(3) . . ?
C16 C17 H17 119.5 . . ?
C18 C17 H17 119.5 . . ?
C21 N2 H2A 114.5 . . ?
C21 N2 H2B 126.7 . . ?
H2A N2 H2B 107.5 . . ?
N3 C7 C2 110.5(2) . . ?
N3 C7 H7A 109.7 . . ?
C2 C7 H7A 109.7 . . ?
N3 C7 H7B 109.4 . . ?
C2 C7 H7B 109.4 . . ?
H7A C7 H7B 108.1 . . ?
C15 N1 H1A 114.9 . . ?
C15 N1 H1B 114.3 . . ?
H1A N1 H1B 110.0 . . ?
C19 C20 C21 122.1(3) . . ?
C19 C20 H20 118.7 . . ?
C21 C20 H20 119.1 . . ?
C4 C5 C6 119.9(3) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 H5 120.0 . . ?
O1 B1 O2 123.4(3) . . ?
O1 B1 C13 121.0(3) . . ?
O2 B1 C13 115.6(3) . . ?
N3 C8 H8A 109.4 . . ?
N3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
N3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C23 C22 C21 120.5(3) . . ?
C23 C22 H22 120.0 . . ?
C21 C22 H22 119.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N2 H2A N1 0.76 2.56 3.246(4) 151.2 7_865
N1 H1B O1 0.84 2.45 3.280(3) 169.9 4_746

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         0.582
_refine_diff_density_min         -0.504
_refine_diff_density_rms         0.101
_database_code_depnum_ccdc_archive 'CCDC 963761'
