# Supplementary Material (ESI) for Chemical Communications
# This journal is (c) The Royal Society of Chemistry 2010

data_global

_journal_coden_Cambridge         182
_journal_volume                  ?
_journal_page_first              ?
_journal_year                    ?

loop_
_publ_author_name
'Zhang, Xiaofei'
'Lu, Ran'
'Jia, Junhui'
'Liu, Xinliang'
'Xue, Peng Chong'
'Xu, Defang'
'Zhou, Huipeng'

_publ_contact_author_name        'Lu, Ran'
_publ_contact_author_email       luran@mail.jlu.edu.cn

_publ_section_title              
;
Organogel based on
\~A-diketone-boron difluoride without
alkyl chain and H-bonding unit directed
by felicitous pi-pi interaction
;

# Attachment '- Crystal date.CIF'

data_c
_database_code_depnum_ccdc_archive 'CCDC 790916'
#TrackingRef '- Crystal date.CIF'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C48 H34 B2 F4 N2 O4, C H Cl3'
_chemical_formula_sum            'C49 H35 B2 Cl3 F4 N2 O4'
_chemical_formula_weight         919.76

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'
Cl Cl 0.1484 0.1585 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   12.605(3)
_cell_length_b                   13.784(3)
_cell_length_c                   14.618(3)
_cell_angle_alpha                67.16(3)
_cell_angle_beta                 85.78(3)
_cell_angle_gamma                88.08(3)
_cell_volume                     2334.3(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.309
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             944
_exptl_absorpt_coefficient_mu    0.258
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_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            14709
_diffrn_reflns_av_R_equivalents  0.0479
_diffrn_reflns_av_sigmaI/netI    0.0672
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.01
_diffrn_reflns_theta_max         23.26
_reflns_number_total             6562
_reflns_number_gt                3598
_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 F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.009(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_number_reflns         6562
_refine_ls_number_parameters     573
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2266
_refine_ls_R_factor_gt           0.1712
_refine_ls_wR_factor_ref         0.4876
_refine_ls_wR_factor_gt          0.4550
_refine_ls_goodness_of_fit_ref   1.731
_refine_ls_restrained_S_all      1.731
_refine_ls_shift/su_max          0.100
_refine_ls_shift/su_mean         0.023

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 -0.1853(5) 0.3550(5) 0.4970(4) 0.0809(19) Uani 1 1 d . . .
F2 F -0.1110(6) 0.2223(4) 0.4596(4) 0.0787(19) Uani 1 1 d . . .
F3 F 0.4845(7) 0.3357(5) 0.9697(5) 0.094(2) Uani 1 1 d . . .
F4 F 0.5592(6) 0.3675(6) 0.8155(7) 0.103(3) Uani 1 1 d . . .
O1 O -0.0410(6) 0.3898(5) 0.3848(5) 0.064(2) Uani 1 1 d . . .
O2 O -0.0243(5) 0.2805(5) 0.5611(4) 0.0624(19) Uani 1 1 d . . .
O3 O 0.4535(5) 0.4953(5) 0.8417(5) 0.0593(18) Uani 1 1 d . . .
O4 O 0.3809(6) 0.3311(5) 0.8498(5) 0.0630(19) Uani 1 1 d . . .
N1 N 0.4032(7) 0.9897(6) 0.6477(6) 0.062(2) Uani 1 1 d . . .
N2 N 0.1455(7) 0.7874(6) 0.0266(5) 0.061(2) Uani 1 1 d . . .
C1 C 0.0009(13) 0.8907(13) -0.2033(11) 0.109(5) Uani 1 1 d . . .
H1A H -0.0413 0.9482 -0.2376 0.130 Uiso 1 1 calc R . .
C2 C 0.0361(10) 0.8753(9) -0.1102(8) 0.078(3) Uani 1 1 d . . .
H2A H 0.0117 0.9196 -0.0786 0.093 Uiso 1 1 calc R . .
C3 C 0.0336(15) 0.8121(18) -0.2444(10) 0.115(6) Uani 1 1 d . . .
H3A H 0.0051 0.8146 -0.3022 0.138 Uiso 1 1 calc R . .
C4 C 0.1038(15) 0.7372(14) -0.2000(12) 0.103(5) Uani 1 1 d . . .
H4A H 0.1291 0.6933 -0.2316 0.124 Uiso 1 1 calc R . .
C5 C 0.1408(11) 0.7223(12) -0.1081(9) 0.093(4) Uani 1 1 d . . .
H5A H 0.1862 0.6667 -0.0760 0.112 Uiso 1 1 calc R . .
C6 C 0.1058(8) 0.7962(8) -0.0652(7) 0.059(3) Uani 1 1 d . . .
C7 C 0.2125(9) 0.8673(8) 0.0245(7) 0.055(3) Uani 1 1 d . . .
C8 C 0.3058(10) 0.8896(11) -0.0351(9) 0.091(4) Uani 1 1 d . . .
H8A H 0.3270 0.8509 -0.0732 0.109 Uiso 1 1 calc R . .
C9 C 0.3694(12) 0.9754(14) -0.0363(12) 0.115(6) Uani 1 1 d . . .
H9A H 0.4321 0.9934 -0.0766 0.138 Uiso 1 1 calc R . .
C10 C 0.3375(15) 1.0312(10) 0.0226(14) 0.103(6) Uani 1 1 d . . .
H10A H 0.3799 1.0845 0.0239 0.124 Uiso 1 1 calc R . .
C11 C 0.2475(14) 1.0079(9) 0.0760(10) 0.090(4) Uani 1 1 d . . .
H11A H 0.2258 1.0473 0.1132 0.108 Uiso 1 1 calc R . .
C12 C 0.1834(10) 0.9277(9) 0.0796(8) 0.075(3) Uani 1 1 d . . .
H12A H 0.1201 0.9137 0.1192 0.090 Uiso 1 1 calc R . .
C13 C 0.1244(8) 0.6989(7) 0.1143(6) 0.051(2) Uani 1 1 d . . .
C14 C 0.0376(9) 0.6354(7) 0.1213(7) 0.060(3) Uani 1 1 d . . .
H14A H -0.0041 0.6500 0.0676 0.071 Uiso 1 1 calc R . .
C15 C 0.0147(8) 0.5501(7) 0.2097(6) 0.055(3) Uani 1 1 d . . .
H15A H -0.0409 0.5059 0.2132 0.066 Uiso 1 1 calc R . .
C16 C 0.0729(7) 0.5282(6) 0.2945(6) 0.046(2) Uani 1 1 d . . .
C17 C 0.1583(8) 0.5945(7) 0.2844(6) 0.050(2) Uani 1 1 d . . .
H17A H 0.1989 0.5818 0.3385 0.060 Uiso 1 1 calc R . .
C18 C 0.1840(8) 0.6784(7) 0.1963(6) 0.056(3) Uani 1 1 d . . .
H18A H 0.2413 0.7213 0.1918 0.067 Uiso 1 1 calc R . .
C19 C 0.0427(7) 0.4446(7) 0.3860(6) 0.044(2) Uani 1 1 d . . .
C20 C 0.0932(7) 0.4186(7) 0.4731(6) 0.047(2) Uani 1 1 d . . .
H20A H 0.1515 0.4576 0.4744 0.056 Uiso 1 1 calc R . .
C21 C 0.0588(7) 0.3365(6) 0.5573(6) 0.045(2) Uani 1 1 d . . .
C22 C 0.1131(7) 0.2982(6) 0.6527(6) 0.044(2) Uani 1 1 d . . .
C23 C 0.0889(9) 0.2004(7) 0.7255(7) 0.066(3) Uani 1 1 d . . .
H23A H 0.0377 0.1591 0.7154 0.079 Uiso 1 1 calc R . .
C24 C 0.1392(10) 0.1642(8) 0.8113(8) 0.079(4) Uani 1 1 d . . .
H24A H 0.1233 0.0976 0.8591 0.095 Uiso 1 1 calc R . .
C25 C 0.2115(9) 0.2236(7) 0.8280(7) 0.065(3) Uani 1 1 d . . .
H25A H 0.2447 0.1974 0.8877 0.079 Uiso 1 1 calc R . .
C26 C 0.2385(7) 0.3241(7) 0.7578(6) 0.046(2) Uani 1 1 d . . .
C27 C 0.1891(7) 0.3607(6) 0.6697(6) 0.044(2) Uani 1 1 d . . .
H27A H 0.2060 0.4268 0.6214 0.053 Uiso 1 1 calc R . .
C28 C 0.3174(7) 0.3873(6) 0.7794(6) 0.044(2) Uani 1 1 d . . .
C29 C 0.3251(7) 0.4932(7) 0.7348(6) 0.047(2) Uani 1 1 d . . .
H29A H 0.2860 0.5296 0.6801 0.057 Uiso 1 1 calc R . .
C30 C 0.3921(7) 0.5493(7) 0.7705(6) 0.046(2) Uani 1 1 d . . .
C31 C 0.3946(7) 0.6601(6) 0.7393(6) 0.045(2) Uani 1 1 d . . .
C32 C 0.4480(8) 0.7078(8) 0.7921(7) 0.059(3) Uani 1 1 d . . .
H32A H 0.4826 0.6661 0.8483 0.071 Uiso 1 1 calc R . .
C33 C 0.4494(9) 0.8170(8) 0.7607(8) 0.063(3) Uani 1 1 d . . .
H33A H 0.4842 0.8470 0.7971 0.075 Uiso 1 1 calc R . .
C34 C 0.4004(8) 0.8816(7) 0.6770(7) 0.056(3) Uani 1 1 d . . .
C35 C 0.3486(8) 0.8341(7) 0.6237(7) 0.054(3) Uani 1 1 d . . .
H35A H 0.3154 0.8766 0.5669 0.065 Uiso 1 1 calc R . .
C36 C 0.3453(8) 0.7276(7) 0.6525(7) 0.053(2) Uani 1 1 d . . .
H36A H 0.3105 0.6988 0.6151 0.064 Uiso 1 1 calc R . .
C37 C 0.3289(10) 1.0564(8) 0.5791(8) 0.068(3) Uani 1 1 d . . .
C38 C 0.2220(10) 1.0330(9) 0.5963(11) 0.083(4) Uani 1 1 d . . .
H38A H 0.1946 0.9760 0.6511 0.100 Uiso 1 1 calc R . .
C39 C 0.1573(12) 1.1030(15) 0.5236(16) 0.116(6) Uani 1 1 d . . .
H39A H 0.0846 1.0901 0.5310 0.140 Uiso 1 1 calc R . .
C40 C 0.1938(16) 1.1860(12) 0.4452(12) 0.097(4) Uani 1 1 d . . .
H40A H 0.1479 1.2281 0.3984 0.117 Uiso 1 1 calc R . .
C41 C 0.2986(15) 1.2079(10) 0.4351(10) 0.088(4) Uani 1 1 d . . .
H41A H 0.3238 1.2668 0.3811 0.106 Uiso 1 1 calc R . .
C42 C 0.3686(11) 1.1482(7) 0.4999(8) 0.070(3) Uani 1 1 d . . .
H42A H 0.4400 1.1666 0.4928 0.084 Uiso 1 1 calc R . .
C43 C 0.4897(11) 1.0413(7) 0.6694(7) 0.068(3) Uani 1 1 d . . .
C44 C 0.4721(14) 1.1146(9) 0.7080(9) 0.088(4) Uani 1 1 d . . .
H44A H 0.4026 1.1298 0.7244 0.106 Uiso 1 1 calc R . .
C45 C 0.556(2) 1.1685(13) 0.7239(13) 0.129(8) Uani 1 1 d . . .
H45A H 0.5429 1.2173 0.7531 0.155 Uiso 1 1 calc R . .
C46 C 0.653(3) 1.1486(14) 0.6965(14) 0.141(9) Uani 1 1 d . . .
H46A H 0.7080 1.1892 0.7017 0.170 Uiso 1 1 calc R . .
C47 C 0.6786(13) 1.0704(13) 0.6604(10) 0.117(6) Uani 1 1 d . . .
H47A H 0.7487 1.0559 0.6451 0.140 Uiso 1 1 calc R . .
C48 C 0.5945(11) 1.0154(9) 0.6482(9) 0.078(3) Uani 1 1 d . . .
H48A H 0.6076 0.9611 0.6260 0.093 Uiso 1 1 calc R . .
B1 B -0.0904(10) 0.3097(9) 0.4760(8) 0.053(3) Uani 1 1 d . . .
B2 B 0.4721(11) 0.3798(9) 0.8717(10) 0.063(3) Uani 1 1 d . . .
Cl1 Cl 0.2859(5) 0.4554(5) 0.1412(6) 0.196(3) Uani 1 1 d . . .
Cl2 Cl 0.1795(6) 0.4251(7) -0.0068(6) 0.212(3) Uani 1 1 d . . .
Cl3 Cl 0.2656(6) 0.2460(5) 0.1603(6) 0.207(3) Uani 1 1 d . . .
C49 C 0.2739(16) 0.3778(14) 0.0801(13) 0.133(6) Uiso 1 1 d . . .
H49A H 0.3418 0.3838 0.0411 0.160 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
F1 0.061(4) 0.104(5) 0.072(4) -0.027(3) -0.011(3) 0.000(4)
F2 0.098(5) 0.066(4) 0.072(4) -0.022(3) -0.017(3) -0.028(3)
F3 0.132(6) 0.074(4) 0.081(4) -0.027(3) -0.061(4) 0.009(4)
F4 0.058(5) 0.112(5) 0.175(7) -0.095(5) -0.002(5) 0.000(4)
O1 0.069(5) 0.069(4) 0.052(4) -0.016(3) -0.017(3) -0.025(4)
O2 0.057(5) 0.067(4) 0.056(4) -0.011(3) -0.015(3) -0.020(3)
O3 0.061(5) 0.050(4) 0.072(4) -0.024(3) -0.032(4) 0.002(3)
O4 0.067(5) 0.048(4) 0.067(4) -0.010(3) -0.031(4) -0.002(3)
N1 0.072(6) 0.042(4) 0.074(5) -0.023(4) -0.002(5) -0.014(4)
N2 0.078(6) 0.066(5) 0.039(4) -0.019(4) -0.005(4) -0.010(5)
C1 0.112(12) 0.109(11) 0.079(9) -0.001(9) -0.035(8) -0.030(9)
C2 0.090(9) 0.072(7) 0.063(7) -0.011(6) -0.032(6) -0.017(7)
C3 0.106(13) 0.181(18) 0.063(8) -0.052(11) 0.003(8) -0.054(13)
C4 0.118(14) 0.123(12) 0.087(10) -0.063(9) 0.010(9) -0.023(11)
C5 0.090(10) 0.134(11) 0.080(8) -0.069(8) 0.008(7) -0.017(8)
C6 0.055(7) 0.073(7) 0.046(5) -0.019(5) 0.001(5) -0.017(5)
C7 0.062(7) 0.058(6) 0.040(5) -0.012(5) -0.014(5) -0.007(5)
C8 0.067(9) 0.120(10) 0.080(8) -0.031(7) -0.003(7) -0.024(8)
C9 0.073(10) 0.132(13) 0.098(10) 0.008(10) -0.019(8) -0.044(10)
C10 0.120(14) 0.054(8) 0.112(12) 0.006(8) -0.058(11) -0.031(8)
C11 0.134(14) 0.049(7) 0.079(8) -0.012(6) -0.033(9) -0.018(8)
C12 0.064(8) 0.073(7) 0.072(7) -0.008(6) -0.018(6) -0.001(6)
C13 0.056(6) 0.045(5) 0.046(5) -0.011(4) -0.005(4) -0.010(5)
C14 0.071(8) 0.064(6) 0.042(5) -0.017(5) -0.015(5) -0.007(5)
C15 0.064(7) 0.050(5) 0.043(5) -0.009(5) -0.010(4) -0.017(5)
C16 0.051(6) 0.038(5) 0.051(5) -0.017(4) -0.018(4) -0.005(4)
C17 0.052(6) 0.050(5) 0.049(5) -0.018(5) -0.012(4) 0.000(4)
C18 0.059(7) 0.056(6) 0.047(5) -0.013(5) -0.011(5) -0.003(5)
C19 0.041(6) 0.047(5) 0.048(5) -0.021(4) -0.009(4) 0.004(4)
C20 0.045(6) 0.048(5) 0.050(5) -0.019(4) -0.009(4) -0.012(4)
C21 0.048(6) 0.042(5) 0.049(5) -0.020(4) -0.012(4) 0.002(4)
C22 0.040(6) 0.044(5) 0.046(5) -0.016(4) -0.005(4) -0.002(4)
C23 0.081(8) 0.044(5) 0.065(6) -0.008(5) -0.023(6) -0.026(5)
C24 0.092(9) 0.052(6) 0.068(7) 0.012(5) -0.029(6) -0.030(6)
C25 0.083(8) 0.043(5) 0.053(6) 0.005(5) -0.028(5) -0.006(5)
C26 0.041(6) 0.046(5) 0.049(5) -0.016(4) -0.013(4) -0.005(4)
C27 0.043(6) 0.040(5) 0.048(5) -0.015(4) -0.006(4) -0.006(4)
C28 0.053(6) 0.035(5) 0.042(5) -0.010(4) -0.007(4) -0.003(4)
C29 0.052(6) 0.048(5) 0.044(5) -0.017(4) -0.018(4) -0.006(4)
C30 0.044(6) 0.052(5) 0.043(5) -0.017(4) -0.011(4) -0.004(4)
C31 0.039(5) 0.046(5) 0.053(5) -0.022(4) -0.002(4) -0.004(4)
C32 0.059(7) 0.057(6) 0.069(6) -0.032(5) -0.013(5) -0.005(5)
C33 0.067(8) 0.065(7) 0.070(7) -0.039(6) -0.010(5) -0.013(5)
C34 0.066(7) 0.049(6) 0.058(6) -0.026(5) -0.002(5) -0.005(5)
C35 0.068(7) 0.040(5) 0.050(5) -0.011(4) -0.007(5) -0.004(5)
C36 0.049(6) 0.059(6) 0.056(5) -0.025(5) -0.009(4) -0.009(5)
C37 0.082(9) 0.057(6) 0.076(7) -0.038(6) -0.008(6) 0.011(6)
C38 0.046(8) 0.067(7) 0.132(11) -0.034(7) 0.009(7) -0.002(6)
C39 0.068(10) 0.120(13) 0.207(19) -0.115(14) -0.009(12) 0.020(10)
C40 0.118(15) 0.076(9) 0.111(11) -0.049(9) -0.022(10) 0.022(9)
C41 0.114(13) 0.066(8) 0.090(9) -0.036(7) -0.003(9) 0.003(8)
C42 0.097(10) 0.041(6) 0.072(7) -0.022(6) -0.004(7) -0.005(6)
C43 0.110(11) 0.044(6) 0.050(6) -0.015(5) -0.015(6) -0.020(6)
C44 0.147(13) 0.059(7) 0.078(8) -0.047(6) -0.009(8) 0.002(7)
C45 0.24(3) 0.065(9) 0.087(11) -0.035(8) -0.039(14) 0.002(14)
C46 0.26(3) 0.077(11) 0.097(13) -0.029(9) -0.087(16) -0.038(15)
C47 0.110(12) 0.128(12) 0.093(10) -0.013(9) -0.030(8) -0.064(10)
C48 0.077(9) 0.082(8) 0.088(8) -0.045(7) -0.015(7) -0.028(7)
B1 0.055(8) 0.060(7) 0.048(6) -0.022(5) -0.001(5) -0.027(6)
B2 0.064(9) 0.059(7) 0.075(8) -0.030(6) -0.034(7) 0.013(6)
Cl1 0.151(5) 0.212(6) 0.332(9) -0.209(6) -0.114(5) 0.059(4)
Cl2 0.196(7) 0.287(8) 0.209(6) -0.142(6) -0.115(5) 0.025(6)
Cl3 0.205(7) 0.148(5) 0.255(7) -0.061(5) -0.018(6) -0.053(5)

_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 1.400(14) . ?
F2 B1 1.351(12) . ?
F3 B2 1.340(14) . ?
F4 B2 1.368(15) . ?
O1 C19 1.323(10) . ?
O1 B1 1.471(12) . ?
O2 C21 1.307(11) . ?
O2 B1 1.465(13) . ?
O3 C30 1.309(10) . ?
O3 B2 1.494(13) . ?
O4 C28 1.327(10) . ?
O4 B2 1.464(14) . ?
N1 C34 1.382(12) . ?
N1 C43 1.439(14) . ?
N1 C37 1.447(14) . ?
N2 C7 1.399(12) . ?
N2 C13 1.401(11) . ?
N2 C6 1.425(12) . ?
C1 C2 1.398(18) . ?
C1 C3 1.46(2) . ?
C1 H1A 0.9300 . ?
C2 C6 1.364(16) . ?
C2 H2A 0.9300 . ?
C3 C4 1.33(2) . ?
C3 H3A 0.9300 . ?
C4 C5 1.39(2) . ?
C4 H4A 0.9300 . ?
C5 C6 1.432(17) . ?
C5 H5A 0.9300 . ?
C7 C8 1.379(16) . ?
C7 C12 1.391(16) . ?
C8 C9 1.44(2) . ?
C8 H8A 0.9300 . ?
C9 C10 1.39(2) . ?
C9 H9A 0.9300 . ?
C10 C11 1.30(2) . ?
C10 H10A 0.9300 . ?
C11 C12 1.374(17) . ?
C11 H11A 0.9300 . ?
C12 H12A 0.9300 . ?
C13 C14 1.397(13) . ?
C13 C18 1.392(13) . ?
C14 C15 1.386(12) . ?
C14 H14A 0.9300 . ?
C15 C16 1.412(12) . ?
C15 H15A 0.9300 . ?
C16 C17 1.398(12) . ?
C16 C19 1.421(12) . ?
C17 C18 1.381(12) . ?
C17 H17A 0.9300 . ?
C18 H18A 0.9300 . ?
C19 C20 1.381(12) . ?
C20 C21 1.362(12) . ?
C20 H20A 0.9300 . ?
C21 C22 1.495(12) . ?
C22 C23 1.382(12) . ?
C22 C27 1.407(12) . ?
C23 C24 1.355(14) . ?
C23 H23A 0.9300 . ?
C24 C25 1.341(14) . ?
C24 H24A 0.9300 . ?
C25 C26 1.402(12) . ?
C25 H25A 0.9300 . ?
C26 C27 1.375(12) . ?
C26 C28 1.472(12) . ?
C27 H27A 0.9300 . ?
C28 C29 1.351(12) . ?
C29 C30 1.415(12) . ?
C29 H29A 0.9300 . ?
C30 C31 1.415(12) . ?
C31 C32 1.408(13) . ?
C31 C36 1.421(12) . ?
C32 C33 1.393(13) . ?
C32 H32A 0.9300 . ?
C33 C34 1.378(14) . ?
C33 H33A 0.9300 . ?
C34 C35 1.401(13) . ?
C35 C36 1.362(12) . ?
C35 H35A 0.9300 . ?
C36 H36A 0.9300 . ?
C37 C38 1.379(16) . ?
C37 C42 1.419(15) . ?
C38 C39 1.42(2) . ?
C38 H38A 0.9300 . ?
C39 C40 1.33(2) . ?
C39 H39A 0.9300 . ?
C40 C41 1.35(2) . ?
C40 H40A 0.9300 . ?
C41 C42 1.349(18) . ?
C41 H41A 0.9300 . ?
C42 H42A 0.9300 . ?
C43 C44 1.341(15) . ?
C43 C48 1.401(17) . ?
C44 C45 1.39(3) . ?
C44 H44A 0.9300 . ?
C45 C46 1.32(3) . ?
C45 H45A 0.9300 . ?
C46 C47 1.39(3) . ?
C46 H46A 0.9300 . ?
C47 C48 1.385(17) . ?
C47 H47A 0.9300 . ?
C48 H48A 0.9300 . ?
Cl1 C49 1.654(19) . ?
Cl2 C49 1.73(2) . ?
Cl3 C49 1.740(19) . ?
C49 H49A 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C19 O1 B1 122.2(7) . . ?
C21 O2 B1 120.6(7) . . ?
C30 O3 B2 122.4(7) . . ?
C28 O4 B2 120.8(7) . . ?
C34 N1 C43 121.9(9) . . ?
C34 N1 C37 120.4(9) . . ?
C43 N1 C37 116.8(8) . . ?
C7 N2 C13 121.0(8) . . ?
C7 N2 C6 117.5(7) . . ?
C13 N2 C6 121.4(8) . . ?
C2 C1 C3 116.9(14) . . ?
C2 C1 H1A 121.5 . . ?
C3 C1 H1A 121.6 . . ?
C6 C2 C1 120.7(14) . . ?
C6 C2 H2A 119.6 . . ?
C1 C2 H2A 119.6 . . ?
C4 C3 C1 120.7(14) . . ?
C4 C3 H3A 119.7 . . ?
C1 C3 H3A 119.7 . . ?
C3 C4 C5 122.5(15) . . ?
C3 C4 H4A 118.7 . . ?
C5 C4 H4A 118.7 . . ?
C4 C5 C6 117.0(14) . . ?
C4 C5 H5A 121.5 . . ?
C6 C5 H5A 121.5 . . ?
C2 C6 N2 119.1(10) . . ?
C2 C6 C5 121.7(11) . . ?
N2 C6 C5 119.2(11) . . ?
C8 C7 C12 119.3(11) . . ?
C8 C7 N2 120.5(10) . . ?
C12 C7 N2 120.2(10) . . ?
C7 C8 C9 117.6(14) . . ?
C7 C8 H8A 121.2 . . ?
C9 C8 H8A 121.2 . . ?
C10 C9 C8 120.4(14) . . ?
C10 C9 H9A 119.8 . . ?
C8 C9 H9A 119.8 . . ?
C11 C10 C9 119.3(13) . . ?
C11 C10 H10A 120.3 . . ?
C9 C10 H10A 120.4 . . ?
C10 C11 C12 122.8(15) . . ?
C10 C11 H11A 118.6 . . ?
C12 C11 H11A 118.6 . . ?
C11 C12 C7 120.5(12) . . ?
C11 C12 H12A 119.8 . . ?
C7 C12 H12A 119.7 . . ?
C14 C13 C18 120.1(8) . . ?
C14 C13 N2 119.2(9) . . ?
C18 C13 N2 120.6(9) . . ?
C15 C14 C13 118.9(9) . . ?
C15 C14 H14A 120.6 . . ?
C13 C14 H14A 120.5 . . ?
C14 C15 C16 122.3(9) . . ?
C14 C15 H15A 118.8 . . ?
C16 C15 H15A 118.9 . . ?
C17 C16 C15 116.7(8) . . ?
C17 C16 C19 122.4(8) . . ?
C15 C16 C19 120.9(8) . . ?
C18 C17 C16 121.9(9) . . ?
C18 C17 H17A 119.0 . . ?
C16 C17 H17A 119.1 . . ?
C17 C18 C13 120.0(9) . . ?
C17 C18 H18A 120.0 . . ?
C13 C18 H18A 120.0 . . ?
O1 C19 C20 119.4(8) . . ?
O1 C19 C16 115.6(8) . . ?
C20 C19 C16 125.0(8) . . ?
C21 C20 C19 120.8(8) . . ?
C21 C20 H20A 119.6 . . ?
C19 C20 H20A 119.6 . . ?
O2 C21 C20 122.5(8) . . ?
O2 C21 C22 113.1(7) . . ?
C20 C21 C22 124.4(8) . . ?
C23 C22 C27 119.1(8) . . ?
C23 C22 C21 120.1(8) . . ?
C27 C22 C21 120.8(7) . . ?
C24 C23 C22 120.4(9) . . ?
C24 C23 H23A 119.8 . . ?
C22 C23 H23A 119.8 . . ?
C25 C24 C23 120.6(8) . . ?
C25 C24 H24A 119.7 . . ?
C23 C24 H24A 119.7 . . ?
C24 C25 C26 121.6(9) . . ?
C24 C25 H25A 119.2 . . ?
C26 C25 H25A 119.2 . . ?
C27 C26 C25 118.1(8) . . ?
C27 C26 C28 121.9(7) . . ?
C25 C26 C28 120.0(8) . . ?
C26 C27 C22 120.0(7) . . ?
C26 C27 H27A 120.0 . . ?
C22 C27 H27A 120.0 . . ?
O4 C28 C29 121.5(8) . . ?
O4 C28 C26 113.9(7) . . ?
C29 C28 C26 124.5(8) . . ?
C28 C29 C30 120.7(8) . . ?
C28 C29 H29A 119.6 . . ?
C30 C29 H29A 119.6 . . ?
O3 C30 C31 116.3(8) . . ?
O3 C30 C29 118.2(8) . . ?
C31 C30 C29 125.3(8) . . ?
C32 C31 C30 121.1(8) . . ?
C32 C31 C36 117.4(8) . . ?
C30 C31 C36 121.5(8) . . ?
C33 C32 C31 120.5(9) . . ?
C33 C32 H32A 119.8 . . ?
C31 C32 H32A 119.8 . . ?
C34 C33 C32 121.6(9) . . ?
C34 C33 H33A 119.2 . . ?
C32 C33 H33A 119.2 . . ?
C33 C34 N1 120.2(9) . . ?
C33 C34 C35 117.9(8) . . ?
N1 C34 C35 121.9(9) . . ?
C36 C35 C34 122.0(9) . . ?
C36 C35 H35A 119.0 . . ?
C34 C35 H35A 119.0 . . ?
C35 C36 C31 120.6(9) . . ?
C35 C36 H36A 119.7 . . ?
C31 C36 H36A 119.7 . . ?
C38 C37 C42 122.3(12) . . ?
C38 C37 N1 119.4(10) . . ?
C42 C37 N1 118.2(11) . . ?
C37 C38 C39 114.2(12) . . ?
C37 C38 H38A 122.9 . . ?
C39 C38 H38A 122.9 . . ?
C40 C39 C38 124.4(15) . . ?
C40 C39 H39A 117.8 . . ?
C38 C39 H39A 117.8 . . ?
C39 C40 C41 118.6(15) . . ?
C39 C40 H40A 120.7 . . ?
C41 C40 H40A 120.7 . . ?
C42 C41 C40 123.0(13) . . ?
C42 C41 H41A 118.5 . . ?
C40 C41 H41A 118.5 . . ?
C41 C42 C37 117.3(13) . . ?
C41 C42 H42A 121.4 . . ?
C37 C42 H42A 121.3 . . ?
C44 C43 C48 119.3(12) . . ?
C44 C43 N1 121.5(13) . . ?
C48 C43 N1 119.2(9) . . ?
C43 C44 C45 121.5(17) . . ?
C43 C44 H44A 119.3 . . ?
C45 C44 H44A 119.2 . . ?
C46 C45 C44 118.2(18) . . ?
C46 C45 H45A 120.9 . . ?
C44 C45 H45A 120.9 . . ?
C45 C46 C47 124(2) . . ?
C45 C46 H46A 118.1 . . ?
C47 C46 H46A 118.0 . . ?
C48 C47 C46 116.7(19) . . ?
C48 C47 H47A 121.6 . . ?
C46 C47 H47A 121.7 . . ?
C47 C48 C43 120.1(14) . . ?
C47 C48 H48A 120.0 . . ?
C43 C48 H48A 120.0 . . ?
F2 B1 F1 110.4(9) . . ?
F2 B1 O2 108.9(9) . . ?
F1 B1 O2 109.0(8) . . ?
F2 B1 O1 109.8(8) . . ?
F1 B1 O1 105.6(9) . . ?
O2 B1 O1 113.0(8) . . ?
F3 B2 F4 113.1(10) . . ?
F3 B2 O4 108.8(10) . . ?
F4 B2 O4 108.2(9) . . ?
F3 B2 O3 109.3(9) . . ?
F4 B2 O3 107.3(10) . . ?
O4 B2 O3 110.2(9) . . ?
Cl1 C49 Cl2 111.6(11) . . ?
Cl1 C49 Cl3 111.6(11) . . ?
Cl2 C49 Cl3 117.3(12) . . ?
Cl1 C49 H49A 105.0 . . ?
Cl2 C49 H49A 105.0 . . ?
Cl3 C49 H49A 105.0 . . ?

_diffrn_measured_fraction_theta_max 0.978
_diffrn_reflns_theta_full        23.26
_diffrn_measured_fraction_theta_full 0.978
_refine_diff_density_max         3.109
_refine_diff_density_min         -0.552
_refine_diff_density_rms         0.176