# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_exp_3967
_database_code_depnum_ccdc_archive 'CCDC 1005620'
_audit_update_record             
;
2014-05-28 deposited with the CCDC.
2015-03-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C27 H19 B F2 N2 S'
_chemical_formula_weight         452.32

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   10.1096(5)
_cell_length_b                   12.4472(13)
_cell_length_c                   18.3814(9)
_cell_angle_alpha                95.587(6)
_cell_angle_beta                 95.919(4)
_cell_angle_gamma                96.900(6)
_cell_volume                     2269.9(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.11
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.324
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             936
_exptl_absorpt_coefficient_mu    0.177
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.9791
_exptl_absorpt_correction_T_max  0.9808
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            15241
_diffrn_reflns_av_R_equivalents  0.0408
_diffrn_reflns_av_sigmaI/netI    0.0950
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.46
_diffrn_reflns_theta_max         25.02
_reflns_number_total             7977
_reflns_number_gt                4094
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0657P)²+0.4176P] 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         7977
_refine_ls_number_parameters     595
_refine_ls_number_restraints     2016
_refine_ls_R_factor_all          0.1438
_refine_ls_R_factor_gt           0.0670
_refine_ls_wR_factor_ref         0.1832
_refine_ls_wR_factor_gt          0.1415
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_restrained_S_all      0.951
_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
S1 S 0.69835(12) 0.26523(10) 0.18143(6) 0.0706(4) Uani 1 1 d U . .
S2 S 0.82654(11) 0.77331(10) 0.43479(6) 0.0620(3) Uani 1 1 d U . .
F1 F 0.5704(3) -0.0931(2) 0.05743(13) 0.0887(9) Uani 1 1 d U . .
F2 F 0.7878(3) -0.0963(2) 0.09713(13) 0.0907(9) Uani 1 1 d U . .
F3 F 0.5693(2) 0.4156(2) 0.40709(11) 0.0702(7) Uani 1 1 d U . .
F4 F 0.7834(2) 0.3850(2) 0.40051(11) 0.0694(7) Uani 1 1 d U . .
N1 N 0.6925(3) 0.0672(3) 0.12495(15) 0.0487(8) Uani 1 1 d U . .
N2 N 0.7392(3) 0.0082(3) -0.00265(15) 0.0465(8) Uani 1 1 d U . .
N3 N 0.7393(3) 0.5684(3) 0.41773(15) 0.0473(8) Uani 1 1 d U . .
N4 N 0.7235(3) 0.4489(3) 0.51861(14) 0.0433(7) Uani 1 1 d U . .
B1 B 0.6966(5) -0.0325(4) 0.0691(3) 0.0557(12) Uani 1 1 d U . .
B2 B 0.7013(4) 0.4503(4) 0.4345(2) 0.0487(11) Uani 1 1 d U . .
C1 C 0.6583(4) 0.1609(4) 0.2363(2) 0.0593(11) Uani 1 1 d U . .
C2 C 0.6264(4) 0.1692(4) 0.3079(2) 0.0757(13) Uani 1 1 d U . .
H2 H 0.6241 0.2368 0.3339 0.091 Uiso 1 1 calc R . .
C3 C 0.5982(4) 0.0744(5) 0.3393(2) 0.0750(14) Uani 1 1 d U . .
H3 H 0.5772 0.0779 0.3875 0.090 Uiso 1 1 calc R . .
C4 C 0.6006(4) -0.0247(4) 0.3009(2) 0.0684(12) Uani 1 1 d U . .
H4 H 0.5823 -0.0876 0.3235 0.082 Uiso 1 1 calc R . .
C5 C 0.6298(4) -0.0330(4) 0.2290(2) 0.0582(11) Uani 1 1 d U . .
H5 H 0.6288 -0.1008 0.2026 0.070 Uiso 1 1 calc R . .
C6 C 0.6606(4) 0.0622(4) 0.19717(19) 0.0522(10) Uani 1 1 d U . .
C7 C 0.7129(4) 0.1692(4) 0.1088(2) 0.0513(10) Uani 1 1 d U . .
C8 C 0.7432(3) 0.1981(3) 0.03929(18) 0.0459(9) Uani 1 1 d U . .
C9 C 0.7561(3) 0.1148(3) -0.01398(18) 0.0453(9) Uani 1 1 d U . .
C10 C 0.7484(4) 0.3136(3) 0.02563(19) 0.0503(10) Uani 1 1 d U . .
C11 C 0.8537(4) 0.3908(4) 0.0571(2) 0.0654(11) Uani 1 1 d U . .
H11 H 0.9233 0.3693 0.0872 0.079 Uiso 1 1 calc R . .
C12 C 0.8584(5) 0.4983(4) 0.0452(2) 0.0799(14) Uani 1 1 d U . .
H12 H 0.9310 0.5482 0.0668 0.096 Uiso 1 1 calc R . .
C13 C 0.7569(6) 0.5324(4) 0.0019(3) 0.0839(14) Uani 1 1 d U . .
H13 H 0.7592 0.6055 -0.0054 0.101 Uiso 1 1 calc R . .
C14 C 0.6517(5) 0.4575(5) -0.0307(2) 0.0792(14) Uani 1 1 d U . .
H14 H 0.5834 0.4798 -0.0613 0.095 Uiso 1 1 calc R . .
C15 C 0.6463(4) 0.3498(4) -0.0187(2) 0.0645(11) Uani 1 1 d U . .
H15 H 0.5734 0.3003 -0.0405 0.077 Uiso 1 1 calc R . .
C16 C 0.7920(4) 0.1451(3) -0.08641(18) 0.0460(9) Uani 1 1 d U . .
C17 C 0.9151(4) 0.2038(4) -0.0911(2) 0.0601(11) Uani 1 1 d U . .
H17 H 0.9765 0.2226 -0.0492 0.072 Uiso 1 1 calc R . .
C18 C 0.9470(4) 0.2344(4) -0.1577(2) 0.0707(13) Uani 1 1 d U . .
H18 H 1.0309 0.2722 -0.1610 0.085 Uiso 1 1 calc R . .
C19 C 0.8555(5) 0.2095(4) -0.2190(2) 0.0733(13) Uani 1 1 d U . .
H19 H 0.8766 0.2323 -0.2636 0.088 Uiso 1 1 calc R . .
C20 C 0.7342(5) 0.1518(4) -0.2151(2) 0.0690(12) Uani 1 1 d U . .
H20 H 0.6732 0.1344 -0.2573 0.083 Uiso 1 1 calc R . .
C21 C 0.7007(4) 0.1186(4) -0.1491(2) 0.0593(11) Uani 1 1 d U . .
H21 H 0.6176 0.0789 -0.1467 0.071 Uiso 1 1 calc R . .
C22 C 0.7654(4) -0.0748(3) -0.05755(19) 0.0495(10) Uani 1 1 d U . .
C23 C 0.8896(4) -0.0750(4) -0.0804(2) 0.0590(11) Uani 1 1 d U . .
H23 H 0.9584 -0.0201 -0.0610 0.071 Uiso 1 1 calc R . .
C24 C 0.9137(5) -0.1561(4) -0.1324(2) 0.0722(13) Uani 1 1 d U . .
H24 H 0.9983 -0.1552 -0.1481 0.087 Uiso 1 1 calc R . .
C25 C 0.8131(6) -0.2379(4) -0.1609(3) 0.0843(14) Uani 1 1 d U . .
H25 H 0.8291 -0.2922 -0.1961 0.101 Uiso 1 1 calc R . .
C26 C 0.6899(6) -0.2389(4) -0.1373(3) 0.0870(15) Uani 1 1 d U . .
H26 H 0.6224 -0.2950 -0.1564 0.104 Uiso 1 1 calc R . .
C27 C 0.6625(4) -0.1587(4) -0.0856(2) 0.0683(12) Uani 1 1 d U . .
H27 H 0.5778 -0.1604 -0.0698 0.082 Uiso 1 1 calc R . .
C28 C 0.7775(4) 0.7084(4) 0.3455(2) 0.0567(10) Uani 1 1 d U . .
C29 C 0.7813(4) 0.7544(4) 0.2795(2) 0.0691(12) Uani 1 1 d U . .
H29 H 0.8157 0.8269 0.2785 0.083 Uiso 1 1 calc R . .
C30 C 0.7319(5) 0.6877(5) 0.2156(2) 0.0763(14) Uani 1 1 d U . .
H30 H 0.7300 0.7167 0.1708 0.092 Uiso 1 1 calc R . .
C31 C 0.6853(4) 0.5790(4) 0.2167(2) 0.0698(13) Uani 1 1 d U . .
H31 H 0.6541 0.5361 0.1725 0.084 Uiso 1 1 calc R . .
C32 C 0.6841(4) 0.5329(4) 0.2820(2) 0.0626(11) Uani 1 1 d U . .
H32 H 0.6521 0.4598 0.2827 0.075 Uiso 1 1 calc R . .
C33 C 0.7325(4) 0.5999(4) 0.3470(2) 0.0515(10) Uani 1 1 d U . .
C34 C 0.7878(3) 0.6505(3) 0.4711(2) 0.0477(9) Uani 1 1 d U . .
C35 C 0.8035(3) 0.6384(3) 0.54594(19) 0.0472(9) Uani 1 1 d U . .
C36 C 0.7729(3) 0.5361(3) 0.56773(18) 0.0437(9) Uani 1 1 d U . .
C37 C 0.8443(4) 0.7392(3) 0.5979(2) 0.0508(10) Uani 1 1 d U . .
C38 C 0.9751(4) 0.7899(4) 0.6094(2) 0.0668(12) Uani 1 1 d U . .
H38 H 1.0412 0.7589 0.5863 0.080 Uiso 1 1 calc R . .
C39 C 1.0089(5) 0.8872(4) 0.6554(3) 0.0838(15) Uani 1 1 d U . .
H39 H 1.0973 0.9207 0.6628 0.101 Uiso 1 1 calc R . .
C40 C 0.9135(5) 0.9334(4) 0.6896(3) 0.0804(14) Uani 1 1 d U . .
H40 H 0.9367 0.9985 0.7202 0.096 Uiso 1 1 calc R . .
C41 C 0.7839(5) 0.8847(4) 0.6791(2) 0.0775(13) Uani 1 1 d U . .
H41 H 0.7188 0.9164 0.7027 0.093 Uiso 1 1 calc R . .
C42 C 0.7489(4) 0.7879(4) 0.6334(2) 0.0638(11) Uani 1 1 d U . .
H42 H 0.6602 0.7553 0.6266 0.077 Uiso 1 1 calc R . .
C43 C 0.7933(3) 0.5192(3) 0.64682(18) 0.0444(9) Uani 1 1 d U . .
C44 C 0.9230(4) 0.5296(3) 0.6825(2) 0.0556(10) Uani 1 1 d U . .
H44 H 0.9961 0.5497 0.6577 0.067 Uiso 1 1 calc R . .
C45 C 0.9425(4) 0.5098(4) 0.7554(2) 0.0653(12) Uani 1 1 d U . .
H45 H 1.0290 0.5173 0.7796 0.078 Uiso 1 1 calc R . .
C46 C 0.8360(5) 0.4795(4) 0.7919(2) 0.0645(12) Uani 1 1 d U . .
H46 H 0.8502 0.4657 0.8407 0.077 Uiso 1 1 calc R . .
C47 C 0.7090(4) 0.4694(4) 0.7573(2) 0.0644(12) Uani 1 1 d U . .
H47 H 0.6366 0.4496 0.7827 0.077 Uiso 1 1 calc R . .
C48 C 0.6872(4) 0.4882(3) 0.6849(2) 0.0555(10) Uani 1 1 d U . .
H48 H 0.6000 0.4799 0.6614 0.067 Uiso 1 1 calc R . .
C49 C 0.7029(4) 0.3398(3) 0.53969(17) 0.0446(9) Uani 1 1 d U . .
C50 C 0.5745(4) 0.2861(4) 0.53531(19) 0.0567(10) Uani 1 1 d U . .
H50 H 0.5013 0.3220 0.5228 0.068 Uiso 1 1 calc R . .
C51 C 0.5548(4) 0.1793(4) 0.5494(2) 0.0660(12) Uani 1 1 d U . .
H51 H 0.4680 0.1431 0.5463 0.079 Uiso 1 1 calc R . .
C52 C 0.6613(5) 0.1260(4) 0.5679(2) 0.0672(12) Uani 1 1 d U . .
H52 H 0.6474 0.0538 0.5777 0.081 Uiso 1 1 calc R . .
C53 C 0.7896(5) 0.1794(4) 0.5722(2) 0.0647(11) Uani 1 1 d U . .
H53 H 0.8625 0.1433 0.5850 0.078 Uiso 1 1 calc R . .
C54 C 0.8101(4) 0.2856(4) 0.55761(19) 0.0547(10) Uani 1 1 d U . .
H54 H 0.8970 0.3211 0.5599 0.066 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C7 1.733(4) . ?
S1 C1 1.755(4) . ?
S2 C34 1.744(4) . ?
S2 C28 1.752(4) . ?
F1 B1 1.388(5) . ?
F2 B1 1.379(5) . ?
F3 B2 1.379(5) . ?
F4 B2 1.383(5) . ?
N1 C7 1.329(5) . ?
N1 C6 1.403(4) . ?
N1 B1 1.539(6) . ?
N2 C9 1.356(5) . ?
N2 C22 1.440(5) . ?
N2 B1 1.541(5) . ?
N3 C34 1.353(5) . ?
N3 C33 1.391(4) . ?
N3 B2 1.542(5) . ?
N4 C36 1.352(4) . ?
N4 C49 1.446(5) . ?
N4 B2 1.541(5) . ?
C1 C6 1.366(6) . ?
C1 C2 1.384(5) . ?
C2 C3 1.377(6) . ?
C3 C4 1.364(6) . ?
C4 C5 1.380(5) . ?
C5 C6 1.389(5) . ?
C7 C8 1.414(5) . ?
C8 C9 1.383(5) . ?
C8 C10 1.478(5) . ?
C9 C16 1.487(5) . ?
C10 C11 1.383(5) . ?
C10 C15 1.393(5) . ?
C11 C12 1.373(6) . ?
C12 C13 1.368(6) . ?
C13 C14 1.371(6) . ?
C14 C15 1.376(6) . ?
C16 C17 1.380(5) . ?
C16 C21 1.386(5) . ?
C17 C18 1.375(5) . ?
C18 C19 1.366(6) . ?
C19 C20 1.357(6) . ?
C20 C21 1.381(5) . ?
C22 C23 1.364(5) . ?
C22 C27 1.401(5) . ?
C23 C24 1.382(6) . ?
C24 C25 1.372(6) . ?
C25 C26 1.360(6) . ?
C26 C27 1.383(6) . ?
C28 C33 1.377(6) . ?
C28 C29 1.394(5) . ?
C29 C30 1.380(6) . ?
C30 C31 1.381(6) . ?
C31 C32 1.382(5) . ?
C32 C33 1.396(5) . ?
C34 C35 1.394(5) . ?
C35 C36 1.382(5) . ?
C35 C37 1.488(5) . ?
C36 C43 1.486(5) . ?
C37 C38 1.382(5) . ?
C37 C42 1.385(5) . ?
C38 C39 1.392(6) . ?
C39 C40 1.358(6) . ?
C40 C41 1.362(6) . ?
C41 C42 1.386(6) . ?
C43 C48 1.378(5) . ?
C43 C44 1.390(5) . ?
C44 C45 1.384(5) . ?
C45 C46 1.361(6) . ?
C46 C47 1.358(5) . ?
C47 C48 1.374(5) . ?
C49 C54 1.372(5) . ?
C49 C50 1.378(5) . ?
C50 C51 1.374(6) . ?
C51 C52 1.362(6) . ?
C52 C53 1.375(6) . ?
C53 C54 1.370(6) . ?

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
C7 S1 C1 90.2(2) . . ?
C34 S2 C28 90.3(2) . . ?
C7 N1 C6 111.8(3) . . ?
C7 N1 B1 123.3(3) . . ?
C6 N1 B1 124.8(3) . . ?
C9 N2 C22 120.9(3) . . ?
C9 N2 B1 123.5(3) . . ?
C22 N2 B1 115.5(3) . . ?
C34 N3 C33 113.7(3) . . ?
C34 N3 B2 122.5(3) . . ?
C33 N3 B2 123.8(3) . . ?
C36 N4 C49 122.2(3) . . ?
C36 N4 B2 125.1(3) . . ?
C49 N4 B2 112.2(3) . . ?
F2 B1 F1 108.8(4) . . ?
F2 B1 N1 109.7(3) . . ?
F1 B1 N1 108.6(3) . . ?
F2 B1 N2 110.0(3) . . ?
F1 B1 N2 111.4(3) . . ?
N1 B1 N2 108.4(4) . . ?
F3 B2 F4 109.5(4) . . ?
F3 B2 N4 111.4(3) . . ?
F4 B2 N4 110.3(3) . . ?
F3 B2 N3 109.2(3) . . ?
F4 B2 N3 108.5(3) . . ?
N4 B2 N3 107.9(3) . . ?
C6 C1 C2 121.6(4) . . ?
C6 C1 S1 109.6(3) . . ?
C2 C1 S1 128.8(4) . . ?
C3 C2 C1 117.9(5) . . ?
C4 C3 C2 121.0(4) . . ?
C3 C4 C5 121.1(4) . . ?
C4 C5 C6 118.4(4) . . ?
C1 C6 C5 120.0(4) . . ?
C1 C6 N1 114.9(4) . . ?
C5 C6 N1 125.2(4) . . ?
N1 C7 C8 123.9(4) . . ?
N1 C7 S1 113.6(3) . . ?
C8 C7 S1 122.5(3) . . ?
C9 C8 C7 117.5(4) . . ?
C9 C8 C10 123.7(3) . . ?
C7 C8 C10 118.6(3) . . ?
N2 C9 C8 123.1(3) . . ?
N2 C9 C16 119.3(3) . . ?
C8 C9 C16 117.7(4) . . ?
C11 C10 C15 117.0(4) . . ?
C11 C10 C8 121.5(4) . . ?
C15 C10 C8 121.5(4) . . ?
C12 C11 C10 121.8(4) . . ?
C13 C12 C11 120.4(5) . . ?
C12 C13 C14 119.2(5) . . ?
C13 C14 C15 120.6(5) . . ?
C14 C15 C10 121.1(4) . . ?
C17 C16 C21 119.4(3) . . ?
C17 C16 C9 120.0(3) . . ?
C21 C16 C9 120.5(3) . . ?
C18 C17 C16 120.1(4) . . ?
C19 C18 C17 120.1(4) . . ?
C20 C19 C18 120.4(4) . . ?
C19 C20 C21 120.5(4) . . ?
C20 C21 C16 119.4(4) . . ?
C23 C22 C27 119.9(4) . . ?
C23 C22 N2 121.1(3) . . ?
C27 C22 N2 119.0(3) . . ?
C22 C23 C24 120.4(4) . . ?
C25 C24 C23 120.2(4) . . ?
C26 C25 C24 119.5(5) . . ?
C25 C26 C27 121.7(5) . . ?
C26 C27 C22 118.3(4) . . ?
C33 C28 C29 121.5(4) . . ?
C33 C28 S2 110.9(3) . . ?
C29 C28 S2 127.6(4) . . ?
C30 C29 C28 117.2(5) . . ?
C29 C30 C31 121.6(4) . . ?
C30 C31 C32 121.2(4) . . ?
C31 C32 C33 117.7(4) . . ?
C28 C33 N3 113.2(3) . . ?
C28 C33 C32 120.7(4) . . ?
N3 C33 C32 126.0(4) . . ?
N3 C34 C35 124.0(4) . . ?
N3 C34 S2 111.8(3) . . ?
C35 C34 S2 124.2(3) . . ?
C36 C35 C34 118.7(3) . . ?
C36 C35 C37 124.0(3) . . ?
C34 C35 C37 117.1(4) . . ?
N4 C36 C35 121.7(3) . . ?
N4 C36 C43 118.1(3) . . ?
C35 C36 C43 120.3(3) . . ?
C38 C37 C42 117.9(4) . . ?
C38 C37 C35 121.9(4) . . ?
C42 C37 C35 120.1(4) . . ?
C37 C38 C39 120.6(4) . . ?
C40 C39 C38 120.4(4) . . ?
C39 C40 C41 120.1(5) . . ?
C40 C41 C42 120.1(5) . . ?
C37 C42 C41 120.9(4) . . ?
C48 C43 C44 118.9(3) . . ?
C48 C43 C36 121.7(3) . . ?
C44 C43 C36 119.3(3) . . ?
C45 C44 C43 119.4(4) . . ?
C46 C45 C44 120.5(4) . . ?
C47 C46 C45 120.3(4) . . ?
C46 C47 C48 120.2(4) . . ?
C47 C48 C43 120.6(4) . . ?
C54 C49 C50 119.5(4) . . ?
C54 C49 N4 120.6(3) . . ?
C50 C49 N4 119.6(3) . . ?
C51 C50 C49 119.8(4) . . ?
C52 C51 C50 120.5(4) . . ?
C51 C52 C53 119.7(4) . . ?
C54 C53 C52 120.2(4) . . ?
C53 C54 C49 120.3(4) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.819
_refine_diff_density_min         -0.255
_refine_diff_density_rms         0.046
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_140505i
_database_code_depnum_ccdc_archive 'CCDC 1005623'
_audit_update_record             
;
2014-05-28 deposited with the CCDC.
2015-03-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C66 H66 B2 F4 N8 O S2'
_chemical_formula_sum            'C66 H66 B2 F4 N8 O S2'
_chemical_formula_weight         1149.01

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'C2   '
_symmetry_space_group_name_Hall  'C 2Y'

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

_cell_length_a                   29.997(3)
_cell_length_b                   8.4716(9)
_cell_length_c                   12.7084(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 112.788(2)
_cell_angle_gamma                90.00
_cell_volume                     2977.4(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    1191
_cell_measurement_theta_min      2.515
_cell_measurement_theta_max      18.781

_exptl_crystal_description       neddle
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.27
_exptl_crystal_density_meas      0
_exptl_crystal_density_diffrn    1.282
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1208
_exptl_absorpt_coefficient_mu    0.153
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9345
_exptl_absorpt_correction_T_max  0.9599
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            7583
_diffrn_reflns_av_R_equivalents  0.0502
_diffrn_reflns_av_sigmaI/netI    0.1126
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.51
_diffrn_reflns_theta_max         25.02
_reflns_number_total             5112
_reflns_number_gt                2528
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0677P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.58(14)
_refine_ls_number_reflns         5112
_refine_ls_number_parameters     421
_refine_ls_number_restraints     231
_refine_ls_R_factor_all          0.1390
_refine_ls_R_factor_gt           0.0587
_refine_ls_wR_factor_ref         0.1548
_refine_ls_wR_factor_gt          0.1242
_refine_ls_goodness_of_fit_ref   0.923
_refine_ls_restrained_S_all      0.916
_refine_ls_shift/su_max          0.027
_refine_ls_shift/su_mean         0.001

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
F1 F 0.14266(12) 0.2785(4) 1.1927(2) 0.0727(9) Uani 1 1 d . . .
F2 F 0.07933(11) 0.1141(4) 1.1323(3) 0.0725(10) Uani 1 1 d . . .
N1 N 0.15661(13) 0.0088(5) 1.1574(3) 0.0443(11) Uani 1 1 d . . .
N2 N 0.11369(14) 0.1924(5) 0.9978(3) 0.0457(11) Uani 1 1 d . . .
N3 N -0.01030(19) 0.7174(6) 0.8447(5) 0.0765(15) Uani 1 1 d . . .
N4 N 0.10741(17) 0.2754(7) 0.4792(4) 0.0707(14) Uani 1 1 d . . .
O1 O 0.0000 0.857(3) 0.5000 0.187(7) Uani 0.418(17) 2 d SPDU . 1
O2 O 0.0467(9) 0.809(3) 0.545(3) 0.194(7) Uani 0.291(8) 1 d PDU . 2
S1 S 0.20889(6) -0.2246(2) 1.14550(12) 0.0656(5) Uani 1 1 d . . .
B1 B 0.1219(2) 0.1521(8) 1.1214(5) 0.0442(15) Uani 1 1 d . . .
C1 C 0.17379(17) -0.0620(6) 1.0865(4) 0.0429(13) Uani 1 1 d . . .
C2 C 0.17320(18) -0.0624(7) 1.2657(4) 0.0502(14) Uani 1 1 d . . .
C3 C 0.20120(19) -0.1965(8) 1.2715(4) 0.0594(16) Uani 1 1 d . . .
C4 C 0.2200(2) -0.2851(9) 1.3723(6) 0.086(2) Uani 1 1 d . . .
H4 H 0.2390 -0.3740 1.3780 0.104 Uiso 1 1 calc R . .
C5 C 0.2091(2) -0.2348(12) 1.4627(5) 0.096(2) Uani 1 1 d . . .
H5 H 0.2210 -0.2918 1.5305 0.115 Uiso 1 1 calc R . .
C6 C 0.1815(3) -0.1044(10) 1.4564(6) 0.087(2) Uani 1 1 d . . .
H6 H 0.1755 -0.0743 1.5201 0.104 Uiso 1 1 calc R . .
C7 C 0.1622(2) -0.0162(8) 1.3577(5) 0.0681(17) Uani 1 1 d . . .
H7 H 0.1427 0.0708 1.3531 0.082 Uiso 1 1 calc R . .
C8 C 0.13416(17) 0.1193(6) 0.9333(4) 0.0428(13) Uani 1 1 d . . .
C9 C 0.16407(17) -0.0097(6) 0.9748(4) 0.0439(12) Uani 1 1 d . . .
C10 C 0.08177(19) 0.3285(6) 0.9508(4) 0.0435(13) Uani 1 1 d . . .
C11 C 0.03228(18) 0.3109(6) 0.9100(4) 0.0528(14) Uani 1 1 d . . .
H11 H 0.0191 0.2109 0.9075 0.063 Uiso 1 1 calc R . .
C12 C 0.00236(19) 0.4379(7) 0.8732(4) 0.0564(15) Uani 1 1 d . . .
H12 H -0.0309 0.4217 0.8448 0.068 Uiso 1 1 calc R . .
C13 C 0.0195(2) 0.5890(7) 0.8767(4) 0.0532(14) Uani 1 1 d . . .
C14 C 0.0701(2) 0.6041(7) 0.9197(5) 0.0683(17) Uani 1 1 d . . .
H14 H 0.0836 0.7039 0.9236 0.082 Uiso 1 1 calc R . .
C15 C 0.10000(19) 0.4764(7) 0.9558(5) 0.0584(15) Uani 1 1 d . . .
H15 H 0.1333 0.4909 0.9843 0.070 Uiso 1 1 calc R . .
C16 C -0.0618(2) 0.7004(8) 0.7993(6) 0.090(2) Uani 1 1 d . . .
H16A H -0.0724 0.6504 0.7258 0.136 Uiso 1 1 calc R . .
H16B H -0.0766 0.8026 0.7915 0.136 Uiso 1 1 calc R . .
H16C H -0.0711 0.6368 0.8500 0.136 Uiso 1 1 calc R . .
C17 C 0.0086(3) 0.8725(8) 0.8507(7) 0.118(3) Uani 1 1 d . . .
H17A H 0.0309 0.8936 0.9273 0.176 Uiso 1 1 calc R . .
H17B H -0.0174 0.9476 0.8295 0.176 Uiso 1 1 calc R . .
H17C H 0.0251 0.8813 0.7995 0.176 Uiso 1 1 calc R . .
C18 C 0.12439(17) 0.1748(6) 0.8165(4) 0.0416(12) Uani 1 1 d . . .
C19 C 0.08178(19) 0.1446(7) 0.7262(5) 0.0650(18) Uani 1 1 d . . .
H19 H 0.0562 0.0999 0.7400 0.078 Uiso 1 1 calc R . .
C20 C 0.0759(2) 0.1787(8) 0.6155(4) 0.0710(18) Uani 1 1 d . . .
H20 H 0.0466 0.1547 0.5563 0.085 Uiso 1 1 calc R . .
C21 C 0.1123(2) 0.2474(7) 0.5902(4) 0.0543(15) Uani 1 1 d . . .
C22 C 0.15447(18) 0.2831(7) 0.6823(4) 0.0565(14) Uani 1 1 d . . .
H22 H 0.1795 0.3333 0.6696 0.068 Uiso 1 1 calc R . .
C23 C 0.16016(18) 0.2462(6) 0.7915(4) 0.0542(15) Uani 1 1 d . . .
H23 H 0.1893 0.2703 0.8509 0.065 Uiso 1 1 calc R . .
C24 C 0.0627(2) 0.2326(9) 0.3874(5) 0.097(3) Uani 1 1 d . . .
H24A H 0.0594 0.1198 0.3840 0.145 Uiso 1 1 calc R . .
H24B H 0.0628 0.2711 0.3165 0.145 Uiso 1 1 calc R . .
H24C H 0.0360 0.2785 0.4006 0.145 Uiso 1 1 calc RD . .
C25 C 0.1400(3) 0.3846(9) 0.4582(6) 0.099(2) Uani 1 1 d . . .
H25A H 0.1446 0.4753 0.5065 0.149 Uiso 1 1 calc R . .
H25B H 0.1265 0.4171 0.3797 0.149 Uiso 1 1 calc R . .
H25C H 0.1706 0.3340 0.4743 0.149 Uiso 1 1 calc R . .
C26 C 0.18680(19) -0.0958(6) 0.9072(4) 0.0466(14) Uani 1 1 d . . .
C27 C 0.1610(2) -0.1987(8) 0.8207(5) 0.0695(17) Uani 1 1 d . . .
H27 H 0.1282 -0.2143 0.8033 0.083 Uiso 1 1 calc R . .
C28 C 0.1830(3) -0.2779(8) 0.7600(5) 0.084(2) Uani 1 1 d . . .
H28 H 0.1649 -0.3451 0.7012 0.101 Uiso 1 1 calc R . .
C29 C 0.2308(3) -0.2599(8) 0.7844(5) 0.076(2) Uani 1 1 d . . .
H29 H 0.2454 -0.3145 0.7428 0.091 Uiso 1 1 calc R . .
C30 C 0.2573(2) -0.1615(8) 0.8701(5) 0.074(2) Uani 1 1 d . . .
H30 H 0.2902 -0.1493 0.8883 0.089 Uiso 1 1 calc R . .
C31 C 0.2351(2) -0.0799(7) 0.9300(4) 0.0600(16) Uani 1 1 d . . .
H31 H 0.2535 -0.0117 0.9879 0.072 Uiso 1 1 calc R . .
C32 C 0.0316(11) 0.737(3) 0.485(3) 0.185(7) Uani 0.418(17) 1 d PDU . 1
H32A H 0.0650 0.7723 0.5154 0.222 Uiso 0.418(17) 1 calc PR . 1
H32B H 0.0222 0.7107 0.4048 0.222 Uiso 0.418(17) 1 calc PR . 1
C33 C 0.0242(6) 0.598(3) 0.5526(16) 0.200(7) Uani 0.418(17) 1 d PDU . 1
H33A H 0.0218 0.6246 0.6245 0.240 Uiso 0.418(17) 1 calc PR . 1
H33B H 0.0449 0.5074 0.5591 0.240 Uiso 0.418(17) 1 calc PR . 1
C34 C 0.0068(14) 0.848(3) 0.440(3) 0.184(7) Uani 0.291(8) 1 d PDU . 2
H34A H 0.0214 0.8517 0.3847 0.221 Uiso 0.291(8) 1 d PR . 2
H34B H -0.0097 0.9455 0.4375 0.221 Uiso 0.291(8) 1 d PR . 2
C35 C -0.0309(9) 0.716(3) 0.419(3) 0.184(8) Uani 0.291(8) 1 d PDU . 2
H35A H -0.0406 0.6800 0.3418 0.220 Uiso 0.291(8) 1 d PR . 2
H35B H -0.0592 0.7440 0.4327 0.220 Uiso 0.291(8) 1 d PR . 2
C36 C 0.0000 0.584(2) 0.5000 0.207(7) Uani 0.582(17) 2 d SPDU . 2
H36A H 0.0144 0.5120 0.4638 0.248 Uiso 0.291(8) 1 d PR . 2
H36B H -0.0205 0.5253 0.5282 0.248 Uiso 0.291(8) 1 d PR . 2
C37 C 0.0521(4) 0.643(3) 0.536(3) 0.187(7) Uani 0.291(8) 1 d PDU . 2
H37A H 0.0433 0.6520 0.6009 0.225 Uiso 0.291(8) 1 d PR . 2
H37B H 0.0826 0.5893 0.5593 0.225 Uiso 0.291(8) 1 d PR . 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
F1 B1 1.385(7) . ?
F2 B1 1.374(6) . ?
N1 C1 1.341(5) . ?
N1 C2 1.405(6) . ?
N1 B1 1.549(7) . ?
N2 C8 1.350(5) . ?
N2 C10 1.469(6) . ?
N2 B1 1.532(7) . ?
N3 C13 1.367(7) . ?
N3 C17 1.421(9) . ?
N3 C16 1.433(7) . ?
N4 C21 1.381(6) . ?
N4 C24 1.442(7) . ?
N4 C25 1.444(8) . ?
O1 C32 1.450(10) 2_556 ?
O1 C32 1.450(10) . ?
O2 C35 1.11(4) 2_556 ?
O2 C37 1.424(10) . ?
O2 C34 1.442(10) . ?
O2 C34 1.72(5) 2_556 ?
S1 C1 1.720(5) . ?
S1 C3 1.721(5) . ?
C1 C9 1.405(6) . ?
C2 C7 1.388(7) . ?
C2 C3 1.398(7) . ?
C3 C4 1.401(7) . ?
C4 C5 1.378(9) . ?
C5 C6 1.364(10) . ?
C6 C7 1.379(8) . ?
C8 C9 1.382(7) . ?
C8 C18 1.474(6) . ?
C9 C26 1.480(7) . ?
C10 C15 1.359(7) . ?
C10 C11 1.378(7) . ?
C11 C12 1.362(7) . ?
C12 C13 1.374(7) . ?
C13 C14 1.406(7) . ?
C14 C15 1.366(7) . ?
C18 C23 1.372(6) . ?
C18 C19 1.371(6) . ?
C19 C20 1.379(7) . ?
C20 C21 1.381(7) . ?
C21 C22 1.384(7) . ?
C22 C23 1.367(6) . ?
C26 C31 1.369(7) . ?
C26 C27 1.381(7) . ?
C27 C28 1.370(7) . ?
C28 C29 1.353(8) . ?
C29 C30 1.357(8) . ?
C30 C31 1.375(7) . ?
C32 C33 1.531(10) . ?
C33 C33 1.545(10) 2_556 ?
C34 C35 1.541(10) . ?
C34 O2 1.72(5) 2_556 ?
C34 C34 1.73(8) 2_556 ?
C34 C37 2.58(4) 2_556 ?
C35 C37 1.18(4) 2_556 ?
C35 O2 1.11(4) 2_556 ?
C35 C36 1.556(10) . ?
C36 C37 1.534(10) . ?
C36 C37 1.534(10) 2_556 ?
C36 C35 1.556(10) 2_556 ?
C37 C35 1.18(4) 2_556 ?
C37 C34 2.58(4) 2_556 ?

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
C1 N1 C2 112.6(4) . . ?
C1 N1 B1 122.8(4) . . ?
C2 N1 B1 124.6(4) . . ?
C8 N2 C10 119.4(4) . . ?
C8 N2 B1 126.2(4) . . ?
C10 N2 B1 114.3(4) . . ?
C13 N3 C17 121.2(6) . . ?
C13 N3 C16 121.3(5) . . ?
C17 N3 C16 117.4(5) . . ?
C21 N4 C24 118.7(5) . . ?
C21 N4 C25 119.2(5) . . ?
C24 N4 C25 119.7(5) . . ?
C32 O1 C32 92(2) 2_556 . ?
C35 O2 C37 54(2) 2_556 . ?
C35 O2 C34 102(2) 2_556 . ?
C37 O2 C34 103(2) . . ?
C35 O2 C34 62(2) 2_556 2_556 ?
C37 O2 C34 109.7(16) . 2_556 ?
C34 O2 C34 66(3) . 2_556 ?
C1 S1 C3 90.9(3) . . ?
F2 B1 F1 108.4(4) . . ?
F2 B1 N2 111.7(4) . . ?
F1 B1 N2 110.6(4) . . ?
F2 B1 N1 109.4(4) . . ?
F1 B1 N1 109.4(4) . . ?
N2 B1 N1 107.4(4) . . ?
N1 C1 C9 123.7(4) . . ?
N1 C1 S1 113.3(4) . . ?
C9 C1 S1 123.1(4) . . ?
C7 C2 N1 126.5(5) . . ?
C7 C2 C3 121.2(5) . . ?
N1 C2 C3 112.2(4) . . ?
C4 C3 C2 120.3(5) . . ?
C4 C3 S1 128.7(5) . . ?
C2 C3 S1 111.0(4) . . ?
C5 C4 C3 117.1(6) . . ?
C6 C5 C4 122.4(6) . . ?
C5 C6 C7 121.5(6) . . ?
C6 C7 C2 117.5(6) . . ?
N2 C8 C9 120.8(4) . . ?
N2 C8 C18 120.3(4) . . ?
C9 C8 C18 118.9(4) . . ?
C8 C9 C1 119.0(4) . . ?
C8 C9 C26 123.0(4) . . ?
C1 C9 C26 118.0(4) . . ?
C15 C10 C11 118.2(5) . . ?
C15 C10 N2 121.2(5) . . ?
C11 C10 N2 120.4(5) . . ?
C12 C11 C10 120.9(5) . . ?
C11 C12 C13 122.4(5) . . ?
C12 C13 N3 122.6(5) . . ?
C12 C13 C14 115.6(5) . . ?
N3 C13 C14 121.8(6) . . ?
C15 C14 C13 121.8(6) . . ?
C10 C15 C14 121.0(5) . . ?
C23 C18 C19 116.6(4) . . ?
C23 C18 C8 120.4(4) . . ?
C19 C18 C8 122.7(4) . . ?
C18 C19 C20 121.6(5) . . ?
C19 C20 C21 121.7(5) . . ?
C22 C21 N4 121.8(5) . . ?
C22 C21 C20 116.2(5) . . ?
N4 C21 C20 122.0(5) . . ?
C23 C22 C21 121.5(5) . . ?
C22 C23 C18 122.3(5) . . ?
C31 C26 C27 116.8(5) . . ?
C31 C26 C9 121.1(5) . . ?
C27 C26 C9 122.1(5) . . ?
C28 C27 C26 120.9(6) . . ?
C29 C28 C27 121.1(6) . . ?
C28 C29 C30 119.4(6) . . ?
C29 C30 C31 119.7(6) . . ?
C26 C31 C30 122.2(6) . . ?
O1 C32 C33 102.5(13) . . ?
C32 C33 C33 79(2) . 2_556 ?
O2 C34 C35 106.4(11) . . ?
O2 C34 O2 109(2) . 2_556 ?
C35 C34 O2 39.2(18) . 2_556 ?
O2 C34 C34 65(2) . 2_556 ?
C35 C34 C34 75(3) . 2_556 ?
O2 C34 C34 49.4(18) 2_556 2_556 ?
O2 C34 C37 95.6(13) . 2_556 ?
C35 C34 C37 16.0(18) . 2_556 ?
O2 C34 C37 31.3(6) 2_556 2_556 ?
C34 C34 C37 59.2(18) 2_556 2_556 ?
C37 C35 O2 77(3) 2_556 2_556 ?
C37 C35 C34 143(4) 2_556 . ?
O2 C35 C34 79(3) 2_556 . ?
C37 C35 C36 66.6(10) 2_556 . ?
O2 C35 C36 119(3) 2_556 . ?
C34 C35 C36 101.5(10) . . ?
C37 C36 C37 141.8(19) . 2_556 ?
C37 C36 C35 44.8(18) . 2_556 ?
C37 C36 C35 104.0(11) 2_556 2_556 ?
C37 C36 C35 104.0(11) . . ?
C37 C36 C35 44.8(18) 2_556 . ?
C35 C36 C35 88(2) 2_556 . ?
C35 C37 O2 49(2) 2_556 . ?
C35 C37 C36 68.6(12) 2_556 . ?
O2 C37 C36 102.2(11) . . ?
C35 C37 C34 21(2) 2_556 2_556 ?
O2 C37 C34 38.9(13) . 2_556 ?
C36 C37 C34 65.7(12) . 2_556 ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.187
_refine_diff_density_min         -0.230
_refine_diff_density_rms         0.045
