# Electronic Supplementary Material (ESI) for Dalton Transactions
# This journal is © The Royal Society of Chemistry 2012


#######################################################################
#
#                 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 
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#  except for the purpose of generating routine backup copies 
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data_h
_database_code_depnum_ccdc_archive 'CCDC 881052'
#TrackingRef '- DMAP.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C37 H26 B Cl15 N2 O3.50'
_chemical_formula_weight         1097.16

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   p-1

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

_cell_length_a                   13.427(3)
_cell_length_b                   13.490(3)
_cell_length_c                   14.172(4)
_cell_angle_alpha                68.329(3)
_cell_angle_beta                 67.007(3)
_cell_angle_gamma                79.508(3)
_cell_volume                     2193.7(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    110(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.07
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.661
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1100
_exptl_absorpt_coefficient_mu    0.982
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8913
_exptl_absorpt_correction_T_max  0.9344
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      110(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            21110
_diffrn_reflns_av_R_equivalents  0.0381
_diffrn_reflns_av_sigmaI/netI    0.0472
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.65
_diffrn_reflns_theta_max         25.00
_reflns_number_total             7695
_reflns_number_gt                6002
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX'
_computing_cell_refinement       'Bruker APEX'
_computing_data_reduction        'Bruker APEX'
_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 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^)+(0.0700P)^2^+1.3536P] 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    constra
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7695
_refine_ls_number_parameters     498
_refine_ls_number_restraints     10
_refine_ls_R_factor_all          0.0626
_refine_ls_R_factor_gt           0.0469
_refine_ls_wR_factor_ref         0.1402
_refine_ls_wR_factor_gt          0.1324
_refine_ls_goodness_of_fit_ref   1.148
_refine_ls_restrained_S_all      1.161
_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
Cl15 Cl 0.25918(8) 0.71771(7) 0.06535(7) 0.0209(2) Uani 1 1 d . . .
Cl6 Cl 0.49393(8) 0.67541(7) 0.08559(8) 0.0215(2) Uani 1 1 d . . .
Cl10 Cl 0.17599(8) 0.45518(7) 0.45741(8) 0.0215(2) Uani 1 1 d . . .
Cl1 Cl 0.48312(8) 0.67635(8) 0.30691(8) 0.0236(2) Uani 1 1 d . . .
Cl7 Cl 0.59337(8) 0.46602(8) 0.05981(8) 0.0244(2) Uani 1 1 d . . .
Cl5 Cl 0.04608(8) 0.65720(9) 0.53424(8) 0.0258(2) Uani 1 1 d . . .
Cl14 Cl 0.32376(9) 0.92707(8) -0.11742(8) 0.0281(3) Uani 1 1 d . . .
Cl11 Cl 0.30470(9) 0.89317(8) 0.33691(8) 0.0293(3) Uani 1 1 d . . .
Cl12 Cl 0.37813(9) 1.09363(8) 0.14714(9) 0.0313(3) Uani 1 1 d . . .
Cl9 Cl 0.27575(9) 0.25224(8) 0.40955(9) 0.0317(3) Uani 1 1 d . . .
Cl4 Cl 0.09137(9) 0.63134(9) 0.73239(8) 0.0310(3) Uani 1 1 d . . .
Cl2 Cl 0.51909(8) 0.62875(9) 0.51795(9) 0.0328(3) Uani 1 1 d . . .
Cl13 Cl 0.38977(9) 1.11462(8) -0.08157(9) 0.0307(3) Uani 1 1 d . . .
Cl8 Cl 0.48793(9) 0.25379(8) 0.21388(9) 0.0305(3) Uani 1 1 d . . .
Cl3 Cl 0.32360(10) 0.60894(12) 0.73213(9) 0.0439(3) Uani 1 1 d . . .
N1 N 0.1358(2) 0.6849(2) 0.3011(2) 0.0163(7) Uani 1 1 d . . .
N2 N -0.1736(3) 0.7343(3) 0.2828(3) 0.0278(8) Uani 1 1 d . . .
C5 C 0.1982(3) 0.6410(3) 0.6130(3) 0.0214(9) Uani 1 1 d . . .
C2 C 0.3695(3) 0.6567(3) 0.4231(3) 0.0187(8) Uani 1 1 d . . .
C1 C 0.2659(3) 0.6654(3) 0.4168(3) 0.0154(8) Uani 1 1 d . . .
C18 C 0.2956(3) 0.8171(3) 0.0945(3) 0.0173(8) Uani 1 1 d . . .
C12 C 0.2879(3) 0.4683(3) 0.3380(3) 0.0183(8) Uani 1 1 d . . .
C13 C 0.2967(3) 0.7983(3) 0.1986(3) 0.0167(8) Uani 1 1 d . . .
C9 C 0.4730(3) 0.4684(3) 0.1649(3) 0.0204(9) Uani 1 1 d . . .
C21 C -0.0741(3) 0.7180(3) 0.2888(3) 0.0241(9) Uani 1 1 d . . .
C11 C 0.3340(3) 0.3717(3) 0.3224(3) 0.0202(9) Uani 1 1 d . . .
C8 C 0.4234(3) 0.5634(3) 0.1805(3) 0.0174(8) Uani 1 1 d . . .
C14 C 0.3186(3) 0.8895(3) 0.2115(3) 0.0199(9) Uani 1 1 d . . .
C3 C 0.3890(3) 0.6388(3) 0.5183(3) 0.0225(9) Uani 1 1 d . . .
C10 C 0.4276(3) 0.3713(3) 0.2347(3) 0.0203(9) Uani 1 1 d . . .
C6 C 0.1816(3) 0.6561(3) 0.5168(3) 0.0179(8) Uani 1 1 d . . .
C23 C 0.0732(3) 0.7748(3) 0.3102(3) 0.0220(9) Uani 1 1 d . . .
H23A H 0.1021 0.8275 0.3208 0.026 Uiso 1 1 calc R . .
C16 C 0.3515(3) 0.9973(3) 0.0245(3) 0.0219(9) Uani 1 1 d . . .
O2 O 0.8160(3) 0.5361(3) -0.1268(3) 0.0447(9) Uani 1 1 d . . .
C7 C 0.3264(3) 0.5701(3) 0.2672(3) 0.0171(8) Uani 1 1 d . . .
B1 B 0.2588(3) 0.6800(3) 0.2962(4) 0.0163(9) Uani 1 1 d . . .
C15 C 0.3472(3) 0.9871(3) 0.1259(3) 0.0212(9) Uani 1 1 d . . .
C4 C 0.3030(3) 0.6316(3) 0.6140(3) 0.0248(9) Uani 1 1 d . . .
C17 C 0.3230(3) 0.9124(3) 0.0091(3) 0.0218(9) Uani 1 1 d . . .
C19 C 0.0923(3) 0.6136(3) 0.2833(3) 0.0198(9) Uani 1 1 d . . .
H19A H 0.1351 0.5516 0.2727 0.024 Uiso 1 1 calc R . .
C20 C -0.0092(3) 0.6254(3) 0.2798(3) 0.0221(9) Uani 1 1 d . . .
H20A H -0.0364 0.5703 0.2711 0.027 Uiso 1 1 calc R . .
C25 C -0.2204(4) 0.6530(4) 0.2700(4) 0.0350(11) Uani 1 1 d . . .
H25A H -0.1670 0.5939 0.2615 0.053 Uiso 1 1 calc R . .
H25B H -0.2411 0.6840 0.2055 0.053 Uiso 1 1 calc R . .
H25C H -0.2846 0.6264 0.3343 0.053 Uiso 1 1 calc R . .
C22 C -0.0283(3) 0.7942(3) 0.3053(3) 0.0241(9) Uani 1 1 d . . .
H22A H -0.0680 0.8585 0.3129 0.029 Uiso 1 1 calc R . .
C24 C -0.2412(4) 0.8292(4) 0.2970(4) 0.0363(11) Uani 1 1 d . . .
H24A H -0.2002 0.8771 0.3048 0.054 Uiso 1 1 calc R . .
H24B H -0.3059 0.8082 0.3623 0.054 Uiso 1 1 calc R . .
H24C H -0.2627 0.8661 0.2336 0.054 Uiso 1 1 calc R . .
C33 C 0.8653(4) 0.4957(4) -0.0472(4) 0.0420(12) Uani 1 1 d . . .
H33A H 0.9419 0.4735 -0.0799 0.050 Uiso 1 1 calc R . .
H33B H 0.8270 0.4330 0.0120 0.050 Uiso 1 1 calc R . .
C30 C 0.7883(4) 0.6470(4) -0.1433(4) 0.0478(13) Uani 1 1 d . . .
H30A H 0.7098 0.6612 -0.1301 0.057 Uiso 1 1 calc R . .
H30B H 0.8290 0.6901 -0.2187 0.057 Uiso 1 1 calc R . .
C32 C 0.8585(7) 0.5818(5) -0.0050(5) 0.082(3) Uani 1 1 d . . .
H32A H 0.8107 0.5622 0.0723 0.099 Uiso 1 1 calc R . .
H32B H 0.9313 0.5942 -0.0104 0.099 Uiso 1 1 calc R . .
O1 O -0.0496(4) 1.0480(4) 0.1661(4) 0.0809(15) Uani 1 1 d . . .
C27 C 0.0827(5) 1.1152(5) -0.0040(5) 0.0529(15) Uani 1 1 d . . .
H27A H 0.0869 1.0760 -0.0524 0.063 Uiso 1 1 calc R . .
H27B H 0.1507 1.1530 -0.0334 0.063 Uiso 1 1 calc R . .
C29 C -0.0769(5) 1.1604(5) 0.1240(5) 0.0631(17) Uani 1 1 d . . .
H29A H -0.0568 1.2016 0.1586 0.076 Uiso 1 1 calc R . .
H29B H -0.1554 1.1726 0.1370 0.076 Uiso 1 1 calc R . .
C26 C 0.0648(5) 1.0416(5) 0.1076(5) 0.0670(18) Uani 1 1 d . . .
H26A H 0.0888 0.9678 0.1074 0.080 Uiso 1 1 calc R . .
H26B H 0.1057 1.0632 0.1413 0.080 Uiso 1 1 calc R . .
C28 C -0.0127(5) 1.1917(5) 0.0059(5) 0.0692(18) Uani 1 1 d . . .
H28A H 0.0104 1.2660 -0.0223 0.083 Uiso 1 1 calc R . .
H28B H -0.0556 1.1861 -0.0349 0.083 Uiso 1 1 calc R . .
C31 C 0.8167(6) 0.6739(5) -0.0664(7) 0.089(3) Uani 1 1 d . . .
H31A H 0.8713 0.7294 -0.1060 0.107 Uiso 1 1 calc R . .
H31B H 0.7516 0.7023 -0.0182 0.107 Uiso 1 1 calc R . .
O3 O -0.0574(15) 0.9305(10) 0.5151(14) 0.167(3) Uani 0.50 1 d PGD . .
C34 C -0.0131(16) 1.0006(13) 0.4009(13) 0.167(3) Uani 0.50 1 d PGD . .
H34A H -0.0690 1.0459 0.3802 0.200 Uiso 0.50 1 d PR . .
H34B H 0.0180 0.9588 0.3545 0.200 Uiso 0.50 1 d PR . .
C35 C 0.0703(18) 1.0649(13) 0.3922(14) 0.167(3) Uani 0.50 1 d PGD . .
H35A H 0.0510 1.1386 0.3676 0.200 Uiso 0.50 1 d PR . .
H35B H 0.1380 1.0515 0.3419 0.200 Uiso 0.50 1 d PR . .
C36 C 0.0775(18) 1.0347(16) 0.5009(18) 0.167(3) Uani 0.50 1 d PGD . .
H36A H 0.0614 1.0950 0.5242 0.200 Uiso 0.50 1 d PR . .
H36B H 0.1484 1.0079 0.4985 0.200 Uiso 0.50 1 d PR . .
C37 C -0.0014(18) 0.9516(13) 0.5769(14) 0.167(3) Uani 0.50 1 d PGD . .
H37A H 0.0347 0.8883 0.6079 0.200 Uiso 0.50 1 d PR . .
H37B H -0.0523 0.9754 0.6336 0.200 Uiso 0.50 1 d PR . .
O4 O -0.6557(11) 0.9179(9) 0.5839(12) 0.167(3) Uani 0.50 1 d PGD . .
C38 C -0.5972(14) 0.9082(11) 0.4812(13) 0.167(3) Uani 0.50 1 d PGD . .
H38A H -0.6402 0.9337 0.4372 0.200 Uiso 0.50 1 d PR . .
H38B H -0.5771 0.8359 0.4878 0.200 Uiso 0.50 1 d PR . .
C39 C -0.5048(14) 0.9683(14) 0.4344(13) 0.167(3) Uani 0.50 1 d PGD . .
H39A H -0.5050 1.0216 0.3688 0.200 Uiso 0.50 1 d PR . .
H39B H -0.4418 0.9238 0.4193 0.200 Uiso 0.50 1 d PR . .
C40 C -0.5061(15) 1.0151(15) 0.5082(15) 0.167(3) Uani 0.50 1 d PGD . .
H40A H -0.5069 1.0902 0.4767 0.200 Uiso 0.50 1 d PR . .
H40B H -0.4437 0.9923 0.5272 0.200 Uiso 0.50 1 d PR . .
C41 C -0.5993(13) 0.9840(12) 0.6006(11) 0.167(3) Uani 0.50 1 d PGD . .
H41A H -0.5801 0.9468 0.6624 0.200 Uiso 0.50 1 d PR . .
H41B H -0.6433 1.0447 0.6119 0.200 Uiso 0.50 1 d PR . .

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
Cl15 0.0246(5) 0.0201(5) 0.0197(5) -0.0067(4) -0.0087(4) -0.0029(4)
Cl6 0.0190(5) 0.0207(5) 0.0195(5) -0.0045(4) -0.0022(4) -0.0039(4)
Cl10 0.0206(5) 0.0205(5) 0.0179(5) -0.0023(4) -0.0028(4) -0.0059(4)
Cl1 0.0156(5) 0.0336(6) 0.0207(5) -0.0085(4) -0.0039(4) -0.0061(4)
Cl7 0.0199(5) 0.0304(6) 0.0233(5) -0.0127(4) -0.0059(4) 0.0027(4)
Cl5 0.0158(5) 0.0389(6) 0.0217(5) -0.0112(5) -0.0043(4) -0.0016(4)
Cl14 0.0368(6) 0.0247(5) 0.0191(5) -0.0014(4) -0.0115(5) -0.0011(4)
Cl11 0.0455(7) 0.0221(5) 0.0255(6) -0.0094(4) -0.0145(5) -0.0057(5)
Cl12 0.0383(6) 0.0179(5) 0.0402(6) -0.0083(5) -0.0155(5) -0.0062(4)
Cl9 0.0382(6) 0.0165(5) 0.0330(6) -0.0019(4) -0.0086(5) -0.0064(4)
Cl4 0.0274(6) 0.0455(7) 0.0187(5) -0.0126(5) -0.0023(4) -0.0071(5)
Cl2 0.0224(6) 0.0495(7) 0.0305(6) -0.0119(5) -0.0141(5) -0.0030(5)
Cl13 0.0332(6) 0.0190(5) 0.0313(6) 0.0028(4) -0.0104(5) -0.0066(4)
Cl8 0.0342(6) 0.0215(5) 0.0385(6) -0.0147(5) -0.0140(5) 0.0050(4)
Cl3 0.0349(7) 0.0783(9) 0.0223(6) -0.0139(6) -0.0138(5) -0.0087(6)
N1 0.0143(17) 0.0185(17) 0.0156(16) -0.0056(13) -0.0045(13) -0.0014(13)
N2 0.0200(19) 0.030(2) 0.031(2) -0.0057(16) -0.0118(16) 0.0004(15)
C5 0.024(2) 0.022(2) 0.016(2) -0.0043(17) -0.0048(17) -0.0045(17)
C2 0.019(2) 0.018(2) 0.017(2) -0.0044(16) -0.0034(16) -0.0032(16)
C1 0.0151(19) 0.0108(18) 0.019(2) -0.0046(15) -0.0046(16) -0.0014(15)
C18 0.0145(19) 0.017(2) 0.021(2) -0.0062(16) -0.0062(16) -0.0004(16)
C12 0.015(2) 0.021(2) 0.019(2) -0.0044(16) -0.0085(16) -0.0009(16)
C13 0.0132(19) 0.0154(19) 0.019(2) -0.0034(16) -0.0045(16) -0.0024(15)
C9 0.017(2) 0.027(2) 0.019(2) -0.0094(17) -0.0066(17) -0.0003(17)
C21 0.024(2) 0.026(2) 0.017(2) 0.0014(17) -0.0073(18) -0.0056(18)
C11 0.026(2) 0.015(2) 0.023(2) -0.0034(17) -0.0142(18) -0.0024(16)
C8 0.018(2) 0.019(2) 0.0145(19) -0.0032(16) -0.0065(16) -0.0033(16)
C14 0.018(2) 0.021(2) 0.020(2) -0.0055(17) -0.0067(17) -0.0016(16)
C3 0.019(2) 0.025(2) 0.026(2) -0.0061(18) -0.0130(18) 0.0000(17)
C10 0.023(2) 0.020(2) 0.021(2) -0.0083(17) -0.0113(18) 0.0025(17)
C6 0.016(2) 0.019(2) 0.018(2) -0.0053(16) -0.0058(16) -0.0015(16)
C23 0.020(2) 0.023(2) 0.021(2) -0.0056(17) -0.0050(17) -0.0045(17)
C16 0.019(2) 0.015(2) 0.025(2) -0.0012(17) -0.0052(17) -0.0015(16)
O2 0.048(2) 0.047(2) 0.050(2) -0.0280(18) -0.0197(18) 0.0044(17)
C7 0.015(2) 0.020(2) 0.0158(19) -0.0033(16) -0.0072(16) -0.0022(16)
B1 0.011(2) 0.018(2) 0.020(2) -0.0042(18) -0.0056(18) -0.0034(17)
C15 0.018(2) 0.015(2) 0.033(2) -0.0108(18) -0.0092(18) 0.0001(16)
C4 0.028(2) 0.030(2) 0.019(2) -0.0048(18) -0.0115(19) -0.0053(19)
C17 0.017(2) 0.023(2) 0.021(2) -0.0044(17) -0.0069(17) 0.0017(17)
C19 0.021(2) 0.017(2) 0.015(2) -0.0023(16) -0.0017(16) -0.0048(16)
C20 0.020(2) 0.024(2) 0.019(2) -0.0049(17) -0.0043(17) -0.0052(17)
C25 0.024(2) 0.040(3) 0.047(3) -0.013(2) -0.018(2) -0.003(2)
C22 0.021(2) 0.021(2) 0.024(2) -0.0057(18) -0.0056(18) 0.0022(17)
C24 0.025(2) 0.044(3) 0.035(3) -0.010(2) -0.014(2) 0.009(2)
C33 0.033(3) 0.041(3) 0.046(3) -0.010(2) -0.014(2) 0.002(2)
C30 0.043(3) 0.046(3) 0.051(3) -0.009(3) -0.019(3) -0.005(3)
C32 0.164(8) 0.051(4) 0.055(4) -0.001(3) -0.062(5) -0.043(5)
O1 0.060(3) 0.063(3) 0.078(3) -0.008(2) 0.000(2) 0.003(2)
C27 0.045(3) 0.057(4) 0.049(3) -0.010(3) -0.014(3) -0.010(3)
C29 0.047(4) 0.073(4) 0.087(5) -0.044(4) -0.029(3) 0.007(3)
C26 0.038(3) 0.065(4) 0.065(4) -0.006(3) -0.003(3) 0.005(3)
C28 0.060(4) 0.067(4) 0.073(5) -0.012(4) -0.033(4) 0.011(3)
C31 0.074(5) 0.071(5) 0.191(9) -0.093(6) -0.091(6) 0.039(4)
O3 0.280(11) 0.096(5) 0.193(7) -0.058(5) -0.158(8) 0.024(5)
C34 0.280(11) 0.096(5) 0.193(7) -0.058(5) -0.158(8) 0.024(5)
C35 0.280(11) 0.096(5) 0.193(7) -0.058(5) -0.158(8) 0.024(5)
C36 0.280(11) 0.096(5) 0.193(7) -0.058(5) -0.158(8) 0.024(5)
C37 0.280(11) 0.096(5) 0.193(7) -0.058(5) -0.158(8) 0.024(5)
O4 0.280(11) 0.096(5) 0.193(7) -0.058(5) -0.158(8) 0.024(5)
C38 0.280(11) 0.096(5) 0.193(7) -0.058(5) -0.158(8) 0.024(5)
C39 0.280(11) 0.096(5) 0.193(7) -0.058(5) -0.158(8) 0.024(5)
C40 0.280(11) 0.096(5) 0.193(7) -0.058(5) -0.158(8) 0.024(5)
C41 0.280(11) 0.096(5) 0.193(7) -0.058(5) -0.158(8) 0.024(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
Cl15 C18 1.736(4) . ?
Cl6 C8 1.736(4) . ?
Cl10 C12 1.744(4) . ?
Cl1 C2 1.723(4) . ?
Cl7 C9 1.722(4) . ?
Cl5 C6 1.736(4) . ?
Cl14 C17 1.726(4) . ?
Cl11 C14 1.732(4) . ?
Cl12 C15 1.721(4) . ?
Cl9 C11 1.722(4) . ?
Cl4 C5 1.717(4) . ?
Cl2 C3 1.726(4) . ?
Cl13 C16 1.722(4) . ?
Cl8 C10 1.717(4) . ?
Cl3 C4 1.710(4) . ?
N1 C19 1.352(5) . ?
N1 C23 1.361(5) . ?
N1 B1 1.615(5) . ?
N2 C21 1.346(5) . ?
N2 C25 1.455(5) . ?
N2 C24 1.458(6) . ?
C5 C4 1.395(6) . ?
C5 C6 1.402(5) . ?
C2 C3 1.400(5) . ?
C2 C1 1.410(5) . ?
C1 C6 1.405(5) . ?
C1 B1 1.686(6) . ?
C18 C17 1.389(5) . ?
C18 C13 1.407(5) . ?
C12 C11 1.393(5) . ?
C12 C7 1.413(5) . ?
C13 C14 1.405(5) . ?
C13 B1 1.683(5) . ?
C9 C8 1.385(5) . ?
C9 C10 1.390(5) . ?
C21 C20 1.404(6) . ?
C21 C22 1.417(6) . ?
C11 C10 1.380(5) . ?
C8 C7 1.417(5) . ?
C14 C15 1.411(5) . ?
C3 C4 1.379(6) . ?
C23 C22 1.364(6) . ?
C23 H23A 0.9500 . ?
C16 C15 1.372(6) . ?
C16 C17 1.383(6) . ?
O2 C33 1.416(6) . ?
O2 C30 1.427(6) . ?
C7 B1 1.690(6) . ?
C19 C20 1.362(6) . ?
C19 H19A 0.9500 . ?
C20 H20A 0.9500 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C22 H22A 0.9500 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C33 C32 1.466(8) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C30 C31 1.460(8) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C32 C31 1.395(9) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
O1 C26 1.437(7) . ?
O1 C29 1.445(7) . ?
C27 C26 1.475(8) . ?
C27 C28 1.487(8) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C29 C28 1.486(9) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
O3 C36 0.52(3) 2_576 ?
O3 C35 1.28(3) 2_576 ?
O3 C34 1.479(6) . ?
O3 C37 1.479(6) . ?
O3 C37 1.72(3) 2_576 ?
C34 C37 0.89(3) 2_576 ?
C34 C36 1.28(4) 2_576 ?
C34 C35 1.479(6) . ?
C34 H34A 0.9470 . ?
C34 H34B 0.9468 . ?
C35 C37 0.88(4) 2_576 ?
C35 O3 1.28(3) 2_576 ?
C35 C36 1.479(6) . ?
C35 H35A 0.9470 . ?
C35 H35B 0.9469 . ?
C36 O3 0.52(3) 2_576 ?
C36 C34 1.28(5) 2_576 ?
C36 C37 1.479(6) . ?
C36 C37 1.72(3) 2_576 ?
C36 H36A 0.9469 . ?
C36 H36B 0.9470 . ?
C37 C34 0.89(3) 2_576 ?
C37 C35 0.88(4) 2_576 ?
C37 O3 1.72(3) 2_576 ?
C37 C36 1.72(3) 2_576 ?
C37 H37A 0.9469 . ?
C37 H37B 0.9470 . ?
O4 C41 1.401(7) . ?
O4 C38 1.401(7) . ?
C38 C39 1.401(7) . ?
C38 C40 1.95(2) 2_476 ?
C38 H38A 0.9436 . ?
C38 H38B 0.9433 . ?
C39 C40 0.99(3) 2_476 ?
C39 C40 1.401(7) . ?
C39 C41 1.47(4) 2_476 ?
C39 H39A 0.9433 . ?
C39 H39B 0.9434 . ?
C40 C40 0.51(3) 2_476 ?
C40 C39 0.99(3) 2_476 ?
C40 C41 1.401(7) . ?
C40 C41 1.63(4) 2_476 ?
C40 C38 1.95(3) 2_476 ?
C40 H40A 0.9435 . ?
C40 H40B 0.9435 . ?
C41 C39 1.47(4) 2_476 ?
C41 C40 1.63(3) 2_476 ?
C41 H41A 0.9435 . ?
C41 H41B 0.9436 . ?

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 N1 C23 115.6(3) . . ?
C19 N1 B1 125.9(3) . . ?
C23 N1 B1 118.0(3) . . ?
C21 N2 C25 120.4(4) . . ?
C21 N2 C24 121.6(4) . . ?
C25 N2 C24 117.8(4) . . ?
C4 C5 C6 120.3(4) . . ?
C4 C5 Cl4 118.3(3) . . ?
C6 C5 Cl4 121.3(3) . . ?
C3 C2 C1 124.6(4) . . ?
C3 C2 Cl1 115.2(3) . . ?
C1 C2 Cl1 120.1(3) . . ?
C6 C1 C2 113.1(3) . . ?
C6 C1 B1 129.1(3) . . ?
C2 C1 B1 117.8(3) . . ?
C17 C18 C13 124.3(3) . . ?
C17 C18 Cl15 115.4(3) . . ?
C13 C18 Cl15 120.3(3) . . ?
C11 C12 C7 125.1(4) . . ?
C11 C12 Cl10 114.3(3) . . ?
C7 C12 Cl10 120.6(3) . . ?
C14 C13 C18 113.1(3) . . ?
C14 C13 B1 126.8(3) . . ?
C18 C13 B1 119.7(3) . . ?
C8 C9 C10 120.8(4) . . ?
C8 C9 Cl7 121.5(3) . . ?
C10 C9 Cl7 117.7(3) . . ?
N2 C21 C20 122.7(4) . . ?
N2 C21 C22 121.5(4) . . ?
C20 C21 C22 115.7(4) . . ?
C10 C11 C12 119.6(3) . . ?
C10 C11 Cl9 119.0(3) . . ?
C12 C11 Cl9 121.4(3) . . ?
C9 C8 C7 124.1(3) . . ?
C9 C8 Cl6 113.7(3) . . ?
C7 C8 Cl6 122.2(3) . . ?
C13 C14 C15 123.5(4) . . ?
C13 C14 Cl11 122.1(3) . . ?
C15 C14 Cl11 114.3(3) . . ?
C4 C3 C2 119.8(4) . . ?
C4 C3 Cl2 119.0(3) . . ?
C2 C3 Cl2 121.2(3) . . ?
C11 C10 C9 118.3(4) . . ?
C11 C10 Cl8 121.0(3) . . ?
C9 C10 Cl8 120.7(3) . . ?
C5 C6 C1 123.7(4) . . ?
C5 C6 Cl5 113.3(3) . . ?
C1 C6 Cl5 122.9(3) . . ?
N1 C23 C22 124.4(4) . . ?
N1 C23 H23A 117.8 . . ?
C22 C23 H23A 117.8 . . ?
C15 C16 C17 119.0(4) . . ?
C15 C16 Cl13 120.5(3) . . ?
C17 C16 Cl13 120.5(3) . . ?
C33 O2 C30 109.1(4) . . ?
C8 C7 C12 112.0(3) . . ?
C8 C7 B1 128.7(3) . . ?
C12 C7 B1 119.2(3) . . ?
N1 B1 C13 98.3(3) . . ?
N1 B1 C1 112.8(3) . . ?
C13 B1 C1 115.5(3) . . ?
N1 B1 C7 109.9(3) . . ?
C13 B1 C7 116.4(3) . . ?
C1 B1 C7 104.1(3) . . ?
C16 C15 C14 119.9(3) . . ?
C16 C15 Cl12 119.4(3) . . ?
C14 C15 Cl12 120.6(3) . . ?
C3 C4 C5 118.4(4) . . ?
C3 C4 Cl3 121.1(3) . . ?
C5 C4 Cl3 120.5(3) . . ?
C16 C17 C18 119.9(4) . . ?
C16 C17 Cl14 118.9(3) . . ?
C18 C17 Cl14 121.2(3) . . ?
N1 C19 C20 123.9(4) . . ?
N1 C19 H19A 118.1 . . ?
C20 C19 H19A 118.1 . . ?
C19 C20 C21 120.7(4) . . ?
C19 C20 H20A 119.7 . . ?
C21 C20 H20A 119.7 . . ?
N2 C25 H25A 109.5 . . ?
N2 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
N2 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C22 C21 119.6(4) . . ?
C23 C22 H22A 120.2 . . ?
C21 C22 H22A 120.2 . . ?
N2 C24 H24A 109.5 . . ?
N2 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
N2 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O2 C33 C32 107.1(4) . . ?
O2 C33 H33A 110.3 . . ?
C32 C33 H33A 110.3 . . ?
O2 C33 H33B 110.3 . . ?
C32 C33 H33B 110.3 . . ?
H33A C33 H33B 108.6 . . ?
O2 C30 C31 106.8(5) . . ?
O2 C30 H30A 110.4 . . ?
C31 C30 H30A 110.4 . . ?
O2 C30 H30B 110.4 . . ?
C31 C30 H30B 110.4 . . ?
H30A C30 H30B 108.6 . . ?
C31 C32 C33 108.1(5) . . ?
C31 C32 H32A 110.1 . . ?
C33 C32 H32A 110.1 . . ?
C31 C32 H32B 110.1 . . ?
C33 C32 H32B 110.1 . . ?
H32A C32 H32B 108.4 . . ?
C26 O1 C29 102.6(4) . . ?
C26 C27 C28 104.8(5) . . ?
C26 C27 H27A 110.8 . . ?
C28 C27 H27A 110.8 . . ?
C26 C27 H27B 110.8 . . ?
C28 C27 H27B 110.8 . . ?
H27A C27 H27B 108.9 . . ?
O1 C29 C28 104.6(5) . . ?
O1 C29 H29A 110.8 . . ?
C28 C29 H29A 110.8 . . ?
O1 C29 H29B 110.8 . . ?
C28 C29 H29B 110.8 . . ?
H29A C29 H29B 108.9 . . ?
O1 C26 C27 106.1(5) . . ?
O1 C26 H26A 110.5 . . ?
C27 C26 H26A 110.5 . . ?
O1 C26 H26B 110.5 . . ?
C27 C26 H26B 110.5 . . ?
H26A C26 H26B 108.7 . . ?
C29 C28 C27 105.0(5) . . ?
C29 C28 H28A 110.7 . . ?
C27 C28 H28A 110.7 . . ?
C29 C28 H28B 110.7 . . ?
C27 C28 H28B 110.7 . . ?
H28A C28 H28B 108.8 . . ?
C32 C31 C30 108.5(5) . . ?
C32 C31 H31A 110.0 . . ?
C30 C31 H31A 110.0 . . ?
C32 C31 H31B 110.0 . . ?
C30 C31 H31B 110.0 . . ?
H31A C31 H31B 108.4 . . ?
C36 O3 C35 102(4) 2_576 2_576 ?
C36 O3 C34 57(4) 2_576 . ?
C35 O3 C34 135.8(15) 2_576 . ?
C36 O3 C37 109(3) 2_576 . ?
C35 O3 C37 36(2) 2_576 . ?
C34 O3 C37 108.0 . . ?
C36 O3 C37 54(3) 2_576 2_576 ?
C35 O3 C37 104.6(15) 2_576 2_576 ?
C34 O3 C37 31.2(9) . 2_576 ?
C37 O3 C37 80.3(9) . 2_576 ?
C37 C34 C36 84(2) 2_576 2_576 ?
C37 C34 O3 89.8(19) 2_576 . ?
C36 C34 O3 19.9(14) 2_576 . ?
C37 C34 C35 33(3) 2_576 . ?
C36 C34 C35 110.7(11) 2_576 . ?
O3 C34 C35 108.0 . . ?
C37 C34 H34A 91.6 2_576 . ?
C36 C34 H34A 91.1 2_576 . ?
O3 C34 H34A 110.1 . . ?
C35 C34 H34A 110.1 . . ?
C37 C34 H34B 143.6 2_576 . ?
C36 C34 H34B 124.3 2_576 . ?
O3 C34 H34B 110.1 . . ?
C35 C34 H34B 110.1 . . ?
H34A C34 H34B 108.4 . . ?
C37 C35 O3 84(3) 2_576 2_576 ?
C37 C35 C36 89.6(17) 2_576 . ?
O3 C35 C36 20.0(13) 2_576 . ?
C37 C35 C34 33.9(19) 2_576 . ?
O3 C35 C34 111.2(14) 2_576 . ?
C36 C35 C34 108.0 . . ?
C37 C35 H35A 91.4 2_576 . ?
O3 C35 H35A 91.0 2_576 . ?
C36 C35 H35A 110.1 . . ?
C34 C35 H35A 110.1 . . ?
C37 C35 H35B 144.0 2_576 . ?
O3 C35 H35B 124.0 2_576 . ?
C36 C35 H35B 110.1 . . ?
C34 C35 H35B 110.1 . . ?
H35A C35 H35B 108.4 . . ?
O3 C36 C34 103(5) 2_576 2_576 ?
O3 C36 C35 58(3) 2_576 . ?
C34 C36 C35 136.2(17) 2_576 . ?
O3 C36 C37 110(4) 2_576 . ?
C34 C36 C37 36.9(17) 2_576 . ?
C35 C36 C37 108.0 . . ?
O3 C36 C37 55(2) 2_576 2_576 ?
C34 C36 C37 105(2) 2_576 2_576 ?
C35 C36 C37 31.0(13) . 2_576 ?
C37 C36 C37 80.6(11) . 2_576 ?
O3 C36 H36A 55.0 2_576 . ?
C34 C36 H36A 76.6 2_576 . ?
C35 C36 H36A 110.1 . . ?
C37 C36 H36A 110.1 . . ?
C37 C36 H36A 107.8 2_576 . ?
O3 C36 H36B 140.0 2_576 . ?
C34 C36 H36B 108.1 2_576 . ?
C35 C36 H36B 110.1 . . ?
C37 C36 H36B 110.1 . . ?
C37 C36 H36B 135.2 2_576 . ?
H36A C36 H36B 108.4 . . ?
C34 C37 C35 113(5) 2_576 2_576 ?
C34 C37 O3 147(3) 2_576 . ?
C35 C37 O3 59(2) 2_576 . ?
C34 C37 C36 59(3) 2_576 . ?
C35 C37 C36 147(2) 2_576 . ?
O3 C37 C36 108.0 . . ?
C34 C37 O3 59(2) 2_576 2_576 ?
C35 C37 O3 130(3) 2_576 2_576 ?
O3 C37 O3 99.7(8) . 2_576 ?
C36 C37 O3 16.4(11) . 2_576 ?
C34 C37 C36 130(3) 2_576 2_576 ?
C35 C37 C36 59.4(17) 2_576 2_576 ?
O3 C37 C36 16.6(9) . 2_576 ?
C36 C37 C36 99.4(11) . 2_576 ?
O3 C37 C36 88.1(12) 2_576 2_576 ?
C34 C37 H37A 103.1 2_576 . ?
C35 C37 H37A 103.3 2_576 . ?
O3 C37 H37A 110.1 . . ?
C36 C37 H37A 110.1 . . ?
O3 C37 H37A 126.5 2_576 . ?
C36 C37 H37A 126.7 2_576 . ?
C34 C37 H37B 56.7 2_576 . ?
C35 C37 H37B 56.3 2_576 . ?
O3 C37 H37B 110.1 . . ?
C36 C37 H37B 110.1 . . ?
O3 C37 H37B 101.1 2_576 . ?
C36 C37 H37B 101.2 2_576 . ?
H37A C37 H37B 108.4 . . ?
C41 O4 C38 108.0 . . ?
C39 C38 O4 108.0 . . ?
C39 C38 C40 28.6(10) . 2_476 ?
O4 C38 C40 80.4(9) . 2_476 ?
C39 C38 H38A 110.1 . . ?
O4 C38 H38A 110.1 . . ?
C40 C38 H38A 128.6 2_476 . ?
C39 C38 H38B 110.1 . . ?
O4 C38 H38B 110.1 . . ?
C40 C38 H38B 114.6 2_476 . ?
H38A C38 H38B 108.4 . . ?
C40 C39 C40 15(2) 2_476 . ?
C40 C39 C38 108.6(19) 2_476 . ?
C40 C39 C38 108.0 . . ?
C40 C39 C41 66.1(18) 2_476 2_476 ?
C40 C39 C41 69.3(19) . 2_476 ?
C38 C39 C41 170(3) . 2_476 ?
C40 C39 H39A 121.9 2_476 . ?
C40 C39 H39A 110.1 . . ?
C38 C39 H39A 110.1 . . ?
C41 C39 H39A 79.9 2_476 . ?
C40 C39 H39B 96.7 2_476 . ?
C40 C39 H39B 110.1 . . ?
C38 C39 H39B 110.1 . . ?
C41 C39 H39B 63.2 2_476 . ?
H39A C39 H39B 108.4 . . ?
C40 C40 C39 136(7) 2_476 2_476 ?
C40 C40 C39 29(4) 2_476 . ?
C39 C40 C39 165(3) 2_476 . ?
C40 C40 C41 108(4) 2_476 . ?
C39 C40 C41 74(3) 2_476 . ?
C39 C40 C41 108.0 . . ?
C40 C40 C41 55(3) 2_476 2_476 ?
C39 C40 C41 118(3) 2_476 2_476 ?
C39 C40 C41 57.4(16) . 2_476 ?
C41 C40 C41 162.6(18) . 2_476 ?
C40 C40 C38 122(5) 2_476 2_476 ?
C39 C40 C38 42.8(12) 2_476 2_476 ?
C39 C40 C38 135.2(19) . 2_476 ?
C41 C40 C38 116.1(19) . 2_476 ?
C41 C40 C38 77.8(13) 2_476 2_476 ?
C40 C40 H40A 132.6 2_476 . ?
C39 C40 H40A 82.1 2_476 . ?
C39 C40 H40A 110.1 . . ?
C41 C40 H40A 110.1 . . ?
C41 C40 H40A 85.3 2_476 . ?
C38 C40 H40A 62.1 2_476 . ?
C40 C40 H40B 83.4 2_476 . ?
C39 C40 H40B 56.8 2_476 . ?
C39 C40 H40B 110.1 . . ?
C41 C40 H40B 110.1 . . ?
C41 C40 H40B 70.7 2_476 . ?
C38 C40 H40B 47.5 2_476 . ?
H40A C40 H40B 108.4 . . ?
O4 C41 C40 108.0 . . ?
O4 C41 C39 145.8(14) . 2_476 ?
C40 C41 C39 40.1(15) . 2_476 ?
O4 C41 C40 92.9(9) . 2_476 ?
C40 C41 C40 17.4(11) . 2_476 ?
C39 C41 C40 53.3(11) 2_476 2_476 ?
O4 C41 H41A 110.1 . . ?
C40 C41 H41A 110.1 . . ?
C39 C41 H41A 80.3 2_476 . ?
C40 C41 H41A 109.0 2_476 . ?
O4 C41 H41B 110.1 . . ?
C40 C41 H41B 110.1 . . ?
C39 C41 H41B 96.1 2_476 . ?
C40 C41 H41B 125.0 2_476 . ?
H41A C41 H41B 108.4 . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         1.423
_refine_diff_density_min         -1.044
_refine_diff_density_rms         0.094


data_p3
_database_code_depnum_ccdc_archive 'CCDC 881053'
#TrackingRef '- F.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H28 B Cl15 F N3 O S'
_chemical_formula_weight         1016.15

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'
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Trigonal
_symmetry_space_group_name_H-M   P-3c1

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

_cell_length_a                   13.7551(10)
_cell_length_b                   13.7551(10)
_cell_length_c                   25.562(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     4188.5(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    110(2)
_cell_measurement_reflns_used    5155
_cell_measurement_theta_min      2.34
_cell_measurement_theta_max      22.91

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.611
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2040
_exptl_absorpt_coefficient_mu    1.069
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8561
_exptl_absorpt_correction_T_max  0.9007
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      110(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_reflns_number            33913
_diffrn_reflns_av_R_equivalents  0.0584
_diffrn_reflns_av_sigmaI/netI    0.0240
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         3.77
_diffrn_reflns_theta_max         24.99
_reflns_number_total             2296
_reflns_number_gt                1649
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEXII'
_computing_cell_refinement       'Bruker APEXII'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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.

The structure is twinned (-100 0-10 001) BASF 0.38.
;

_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^)+(0.1829P)^2^+11.4889P] 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     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2296
_refine_ls_number_parameters     353
_refine_ls_number_restraints     477
_refine_ls_R_factor_all          0.1188
_refine_ls_R_factor_gt           0.0945
_refine_ls_wR_factor_ref         0.2823
_refine_ls_wR_factor_gt          0.2470
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      0.945
_refine_ls_shift/su_max          0.106
_refine_ls_shift/su_mean         0.003

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
B1_1 B 0.6696(11) 0.339(2) 0.0837(4) 0.0453(17) Uani 0.2485(13) 1 d PDU A -1
F1_1 F 0.660(2) 0.340(3) 0.0259(3) 0.040(4) Uani 0.2485(13) 1 d PDU A -1
Cl1_1 Cl 0.60919(18) 0.10689(19) 0.03056(11) 0.0603(7) Uani 0.745(4) 1 d PDU A
-1
Cl2_1 Cl 0.7849(2) 0.0332(2) 0.02976(10) 0.0561(6) Uani 0.745(4) 1 d PDU A -1
Cl3_1 Cl 0.9928(2) 0.1464(3) 0.10275(17) 0.0704(10) Uani 0.745(4) 1 d PDU A -1
Cl4_1 Cl 1.0185(3) 0.3342(3) 0.17905(16) 0.0838(12) Uani 0.745(4) 1 d PDU A -1
Cl5_1 Cl 0.8480(2) 0.4143(2) 0.17923(9) 0.0642(7) Uani 0.745(4) 1 d PDU A -1
C1_1 C 0.7415(5) 0.2727(5) 0.0975(3) 0.0474(12) Uani 0.745(4) 1 d PDU A -1
C2_1 C 0.7278(5) 0.1807(6) 0.0679(3) 0.0480(12) Uani 0.745(4) 1 d PDU A -1
C3_1 C 0.8037(5) 0.1401(6) 0.0703(3) 0.0487(12) Uani 0.745(4) 1 d PDU A -1
C4_1 C 0.8941(5) 0.1903(6) 0.1030(3) 0.0502(13) Uani 0.745(4) 1 d PDU A -1
C5_1 C 0.9068(5) 0.2737(6) 0.1362(3) 0.0520(13) Uani 0.745(4) 1 d PDU A -1
C6_1 C 0.8302(6) 0.3131(6) 0.1327(3) 0.0498(13) Uani 0.745(4) 1 d PDU A -1
B1_2 B 0.654(2) 0.317(3) 0.1379(9) 0.043(3) Uani 0.0848(13) 1 d PDU A -2
F1_2 F 0.668(5) 0.346(4) 0.1943(7) 0.044(5) Uani 0.0848(13) 1 d PDU A -2
Cl1_2 Cl 0.6133(6) 0.1468(11) 0.0464(3) 0.100(4) Uani 0.255(4) 1 d PDU A -2
Cl2_2 Cl 0.7685(9) 0.0500(10) 0.0324(5) 0.112(5) Uani 0.255(4) 1 d PDU A -2
Cl3_2 Cl 0.9895(6) 0.1426(7) 0.0965(4) 0.064(3) Uani 0.255(4) 1 d PDU A -2
Cl4_2 Cl 1.0459(5) 0.3331(7) 0.1787(3) 0.055(2) Uani 0.255(4) 1 d PDU A -2
Cl5_2 Cl 0.8979(6) 0.4298(5) 0.1946(3) 0.0617(18) Uani 0.255(4) 1 d PDU A -2
C1_2 C 0.7515(8) 0.2814(11) 0.1223(6) 0.044(2) Uani 0.255(4) 1 d PDU A -2
C2_2 C 0.7327(9) 0.2009(12) 0.0839(6) 0.047(2) Uani 0.255(4) 1 d PDU A -2
C3_2 C 0.8047(10) 0.1566(13) 0.0763(7) 0.049(2) Uani 0.255(4) 1 d PDU A -2
C4_2 C 0.9040(10) 0.2017(13) 0.1030(7) 0.047(2) Uani 0.255(4) 1 d PDU A -2
C5_2 C 0.9308(10) 0.2859(12) 0.1382(6) 0.046(2) Uani 0.255(4) 1 d PDU A -2
C6_2 C 0.8540(9) 0.3237(12) 0.1473(6) 0.045(2) Uani 0.255(4) 1 d PDU A -2
S1_3 S 0.6643(4) 0.3317(5) -0.09571(14) 0.0427(12) Uani 0.154(2) 1 d PDU B -3
N1_3 N 0.6346(7) 0.4204(6) -0.0657(3) 0.0427(12) Uani 0.154(2) 1 d PDU B -3
C1_3 C 0.6003(14) 0.4798(11) -0.1026(5) 0.0427(12) Uani 0.154(2) 1 d PDU B -3
H1A_3 H 0.6034 0.5461 -0.0867 0.064 Uiso 0.154(2) 1 d PR B -3
H1B_3 H 0.5223 0.4248 -0.1113 0.064 Uiso 0.154(2) 1 d PR B -3
H1C_3 H 0.6457 0.5019 -0.1346 0.064 Uiso 0.154(2) 1 d PR B -3
C2_3 C 0.5621(13) 0.3700(12) -0.0198(4) 0.0427(12) Uani 0.154(2) 1 d PDU B -3
H2A_3 H 0.6171 0.3998 0.0087 0.064 Uiso 0.154(2) 1 d PR B -3
H2B_3 H 0.5209 0.2878 -0.0183 0.064 Uiso 0.154(2) 1 d PR B -3
H2C_3 H 0.5094 0.3979 -0.0161 0.064 Uiso 0.154(2) 1 d PR B -3
N2_3 N 0.7111(5) 0.4006(8) -0.1511(2) 0.0427(12) Uani 0.154(2) 1 d PDU B -3
C3_3 C 0.6249(7) 0.3615(10) -0.1921(3) 0.0427(12) Uani 0.154(2) 1 d PDU B -3
H3A_3 H 0.6089 0.4224 -0.1984 0.064 Uiso 0.154(2) 1 d PR B -3
H3B_3 H 0.5566 0.2947 -0.1800 0.064 Uiso 0.154(2) 1 d PR B -3
H3C_3 H 0.6507 0.3442 -0.2247 0.064 Uiso 0.154(2) 1 d PR B -3
C4_3 C 0.8214(7) 0.4172(19) -0.1663(4) 0.0427(12) Uani 0.154(2) 1 d PDU B -3
H4A_3 H 0.8635 0.4187 -0.1351 0.064 Uiso 0.154(2) 1 d PR B -3
H4B_3 H 0.8671 0.4846 -0.1873 0.064 Uiso 0.154(2) 1 d PR B -3
H4C_3 H 0.8030 0.3504 -0.1871 0.064 Uiso 0.154(2) 1 d PR B -3
N3_3 N 0.5360(6) 0.2391(6) -0.1147(3) 0.0427(12) Uani 0.154(2) 1 d PDU B -3
C5_3 C 0.4523(7) 0.2126(13) -0.0731(6) 0.0427(12) Uani 0.154(2) 1 d PDU B -3
H5A_3 H 0.3893 0.2197 -0.0863 0.064 Uiso 0.154(2) 1 d PR B -3
H5B_3 H 0.4894 0.2664 -0.0446 0.064 Uiso 0.154(2) 1 d PR B -3
H5C_3 H 0.4245 0.1362 -0.0601 0.064 Uiso 0.154(2) 1 d PR B -3
C6_3 C 0.5306(11) 0.1432(6) -0.1426(5) 0.0427(12) Uani 0.154(2) 1 d PDU B -3
H6A_3 H 0.4607 0.1068 -0.1628 0.064 Uiso 0.154(2) 1 d PR B -3
H6B_3 H 0.5302 0.0901 -0.1169 0.064 Uiso 0.154(2) 1 d PR B -3
H6C_3 H 0.5947 0.1670 -0.1663 0.064 Uiso 0.154(2) 1 d PR B -3
S1_4 S 0.6670(4) 0.4514(5) -0.0980(2) 0.1125(15) Uani 0.180(2) 1 d PDU B -4
N1_4 N 0.7941(5) 0.5495(7) -0.0802(4) 0.1125(15) Uani 0.180(2) 1 d PDU B -4
C1_4 C 0.7921(9) 0.6278(10) -0.0416(7) 0.1125(15) Uani 0.180(2) 1 d PDU B -4
H1D_4 H 0.7266 0.5875 -0.0187 0.169 Uiso 0.180(2) 1 d PR B -4
H1E_4 H 0.7887 0.6896 -0.0590 0.169 Uiso 0.180(2) 1 d PR B -4
H1F_4 H 0.8608 0.6581 -0.0206 0.169 Uiso 0.180(2) 1 d PR B -4
C2_4 C 0.8681(7) 0.5039(11) -0.0681(4) 0.1125(15) Uani 0.180(2) 1 d PDU B -4
H2D_4 H 0.9372 0.5511 -0.0879 0.169 Uiso 0.180(2) 1 d PR B -4
H2E_4 H 0.8345 0.4260 -0.0802 0.169 Uiso 0.180(2) 1 d PR B -4
H2F_4 H 0.8858 0.5076 -0.0308 0.169 Uiso 0.180(2) 1 d PR B -4
N2_4 N 0.7011(6) 0.4019(6) -0.1491(4) 0.1125(15) Uani 0.180(2) 1 d PDU B -4
C3_4 C 0.6970(14) 0.2950(7) -0.1386(7) 0.1125(15) Uani 0.180(2) 1 d PDU B -4
H3D_4 H 0.6261 0.2401 -0.1223 0.169 Uiso 0.180(2) 1 d PR B -4
H3E_4 H 0.7593 0.3117 -0.1148 0.169 Uiso 0.180(2) 1 d PR B -4
H3F_4 H 0.7073 0.2641 -0.1713 0.169 Uiso 0.180(2) 1 d PR B -4
C4_4 C 0.8008(6) 0.4881(10) -0.1767(3) 0.1125(15) Uani 0.180(2) 1 d PDU B -4
H4D_4 H 0.8465 0.4572 -0.1902 0.169 Uiso 0.180(2) 1 d PR B -4
H4E_4 H 0.8470 0.5525 -0.1541 0.169 Uiso 0.180(2) 1 d PR B -4
H4F_4 H 0.7721 0.5122 -0.2060 0.169 Uiso 0.180(2) 1 d PR B -4
N3_4 N 0.6286(6) 0.5320(8) -0.1289(3) 0.1125(15) Uani 0.180(2) 1 d PDU B -4
C5_4 C 0.5534(12) 0.5561(14) -0.0976(5) 0.1125(15) Uani 0.180(2) 1 d PDU B -4
H5D_4 H 0.5910 0.6367 -0.0902 0.169 Uiso 0.180(2) 1 d PR B -4
H5E_4 H 0.5384 0.5145 -0.0647 0.169 Uiso 0.180(2) 1 d PR B -4
H5F_4 H 0.4824 0.5330 -0.1158 0.169 Uiso 0.180(2) 1 d PR B -4
C6_4 C 0.5952(12) 0.4974(17) -0.1834(3) 0.1125(15) Uani 0.180(2) 1 d PDU B -4
H6D_4 H 0.5130 0.4543 -0.1837 0.169 Uiso 0.180(2) 1 d PR B -4
H6E_4 H 0.6249 0.4495 -0.1951 0.169 Uiso 0.180(2) 1 d PR B -4
H6F_4 H 0.6214 0.5620 -0.2069 0.169 Uiso 0.180(2) 1 d PR B -4
O1_5 O 1.0141(9) 0.6739(8) 0.2431(5) 0.0353(13) Uani 0.244(6) 1 d PDU C -5
H1G_5 H 1.0640 0.6584 0.2211 0.042 Uiso 0.244(6) 1 calc PR C -5
H1H_5 H 0.9655 0.6057 0.2638 0.042 Uiso 0.244(6) 1 calc PR C -5
C1_5 C 0.9488(12) 0.7000(11) 0.2118(7) 0.0353(13) Uani 0.244(6) 1 d PDU C -5
H1I_5 H 0.8687 0.6497 0.2205 0.042 Uiso 0.244(6) 1 calc PR C -5
H1J_5 H 0.9599 0.6870 0.1747 0.042 Uiso 0.244(6) 1 calc PR C -5
C2_5 C 0.9756(13) 0.8119(15) 0.2182(6) 0.0353(13) Uani 0.244(6) 1 d PDU C -5
H2G_5 H 0.9075 0.8190 0.2169 0.042 Uiso 0.244(6) 1 calc PR C -5
H2H_5 H 1.0292 0.8608 0.1911 0.042 Uiso 0.244(6) 1 calc PR C -5
C3_5 C 1.0276(11) 0.8396(15) 0.2711(7) 0.0353(13) Uani 0.244(6) 1 d PDU C -5
H3G_5 H 0.9704 0.8230 0.2984 0.042 Uiso 0.244(6) 1 calc PR C -5
H3H_5 H 1.0862 0.9198 0.2733 0.042 Uiso 0.244(6) 1 calc PR C -5
C4_5 C 1.0786(15) 0.7637(16) 0.2768(7) 0.0353(13) Uani 0.244(6) 1 d PDU C -5
H4G_5 H 1.1585 0.8035 0.2661 0.042 Uiso 0.244(6) 1 calc PR C -5
H4H_5 H 1.0728 0.7374 0.3133 0.042 Uiso 0.244(6) 1 calc PR C -5
O1_6 O 1.053(3) 0.705(5) 0.250(2) 0.1962(18) Uani 0.090(6) 1 d PDU C -6
H1K_6 H 1.1358 0.7368 0.2502 0.235 Uiso 0.090(6) 1 calc PR C -6
H1L_6 H 1.0175 0.6220 0.2518 0.235 Uiso 0.090(6) 1 calc PR C -6
C1_6 C 1.021(4) 0.735(6) 0.2044(15) 0.1962(18) Uani 0.090(6) 1 d PDU C -6
H1M_6 H 0.9758 0.6669 0.1830 0.235 Uiso 0.090(6) 1 calc PR C -6
H1N_6 H 1.0893 0.7860 0.1840 0.235 Uiso 0.090(6) 1 calc PR C -6
C2_6 C 0.959(5) 0.788(7) 0.214(2) 0.1962(18) Uani 0.090(6) 1 d PDU C -6
H2I_6 H 0.8775 0.7347 0.2117 0.235 Uiso 0.090(6) 1 calc PR C -6
H2J_6 H 0.9798 0.8513 0.1900 0.235 Uiso 0.090(6) 1 calc PR C -6
C3_6 C 0.992(7) 0.829(7) 0.269(3) 0.1962(18) Uani 0.090(6) 1 d PDU C -6
H3I_6 H 0.9287 0.8282 0.2879 0.235 Uiso 0.090(6) 1 calc PR C -6
H3J_6 H 1.0573 0.9056 0.2696 0.235 Uiso 0.090(6) 1 calc PR C -6
C4_6 C 1.021(7) 0.745(8) 0.2930(15) 0.1962(18) Uani 0.090(6) 1 d PDU C -6
H4I_6 H 1.0829 0.7817 0.3185 0.235 Uiso 0.090(6) 1 calc PR C -6
H4J_6 H 0.9549 0.6827 0.3107 0.235 Uiso 0.090(6) 1 calc PR C -6

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
B1_1 0.047(4) 0.044(4) 0.044(3) -0.001(4) 0.000(4) 0.022(3)
F1_1 0.042(6) 0.039(7) 0.043(3) -0.004(7) 0.003(7) 0.024(5)
Cl1_1 0.0539(11) 0.0603(12) 0.0723(16) -0.0227(10) -0.0143(10) 0.0327(9)
Cl2_1 0.0668(13) 0.0528(11) 0.0581(14) 0.0003(9) 0.0054(10) 0.0369(10)
Cl3_1 0.0759(16) 0.0709(18) 0.084(2) -0.0027(15) -0.0199(16) 0.0515(14)
Cl4_1 0.0890(19) 0.0785(18) 0.094(2) -0.0125(14) -0.0453(18) 0.0493(16)
Cl5_1 0.0918(16) 0.0630(12) 0.0497(12) -0.0115(9) -0.0223(11) 0.0474(12)
C1_1 0.051(2) 0.046(2) 0.046(2) -0.0009(19) -0.003(2) 0.0243(18)
C2_1 0.051(2) 0.048(2) 0.045(3) 0.000(2) -0.002(2) 0.0253(19)
C3_1 0.055(2) 0.047(3) 0.049(3) 0.005(2) 0.001(2) 0.029(2)
C4_1 0.058(2) 0.047(3) 0.052(3) 0.010(2) -0.001(2) 0.031(2)
C5_1 0.055(3) 0.047(3) 0.052(3) 0.003(2) -0.006(2) 0.025(2)
C6_1 0.053(2) 0.045(3) 0.049(3) -0.003(2) -0.005(2) 0.023(2)
B1_2 0.040(4) 0.030(5) 0.055(5) 0.009(5) 0.012(5) 0.014(4)
F1_2 0.041(8) 0.029(9) 0.054(6) 0.009(7) 0.015(8) 0.012(8)
Cl1_2 0.061(4) 0.168(9) 0.079(5) -0.067(5) -0.009(3) 0.063(5)
Cl2_2 0.087(7) 0.100(7) 0.128(9) -0.061(6) 0.026(5) 0.032(5)
Cl3_2 0.070(4) 0.068(5) 0.077(6) 0.047(4) 0.057(4) 0.051(4)
Cl4_2 0.044(3) 0.058(4) 0.058(4) 0.028(3) 0.014(2) 0.022(3)
Cl5_2 0.083(4) 0.078(4) 0.046(4) -0.015(3) -0.020(3) 0.057(3)
C1_2 0.040(3) 0.031(3) 0.056(4) 0.007(3) 0.012(3) 0.015(3)
C2_2 0.042(3) 0.034(4) 0.058(4) 0.006(3) 0.014(3) 0.013(3)
C3_2 0.046(3) 0.033(4) 0.061(5) 0.007(3) 0.020(3) 0.014(3)
C4_2 0.044(3) 0.034(4) 0.064(5) 0.014(3) 0.022(3) 0.019(3)
C5_2 0.041(3) 0.034(4) 0.061(5) 0.012(3) 0.015(3) 0.016(3)
C6_2 0.040(3) 0.032(4) 0.058(4) 0.008(3) 0.013(3) 0.015(3)
S1_3 0.0475(19) 0.0468(18) 0.0308(16) -0.0042(19) -0.0089(19) 0.0212(18)
N1_3 0.0475(19) 0.0468(18) 0.0308(16) -0.0042(19) -0.0089(19) 0.0212(18)
C1_3 0.0475(19) 0.0468(18) 0.0308(16) -0.0042(19) -0.0089(19) 0.0212(18)
C2_3 0.0475(19) 0.0468(18) 0.0308(16) -0.0042(19) -0.0089(19) 0.0212(18)
N2_3 0.0475(19) 0.0468(18) 0.0308(16) -0.0042(19) -0.0089(19) 0.0212(18)
C3_3 0.0475(19) 0.0468(18) 0.0308(16) -0.0042(19) -0.0089(19) 0.0212(18)
C4_3 0.0475(19) 0.0468(18) 0.0308(16) -0.0042(19) -0.0089(19) 0.0212(18)
N3_3 0.0475(19) 0.0468(18) 0.0308(16) -0.0042(19) -0.0089(19) 0.0212(18)
C5_3 0.0475(19) 0.0468(18) 0.0308(16) -0.0042(19) -0.0089(19) 0.0212(18)
C6_3 0.0475(19) 0.0468(18) 0.0308(16) -0.0042(19) -0.0089(19) 0.0212(18)
S1_4 0.105(2) 0.099(2) 0.125(2) 0.022(2) 0.067(2) 0.0453(19)
N1_4 0.105(2) 0.099(2) 0.125(2) 0.022(2) 0.067(2) 0.0453(19)
C1_4 0.105(2) 0.099(2) 0.125(2) 0.022(2) 0.067(2) 0.0453(19)
C2_4 0.105(2) 0.099(2) 0.125(2) 0.022(2) 0.067(2) 0.0453(19)
N2_4 0.105(2) 0.099(2) 0.125(2) 0.022(2) 0.067(2) 0.0453(19)
C3_4 0.105(2) 0.099(2) 0.125(2) 0.022(2) 0.067(2) 0.0453(19)
C4_4 0.105(2) 0.099(2) 0.125(2) 0.022(2) 0.067(2) 0.0453(19)
N3_4 0.105(2) 0.099(2) 0.125(2) 0.022(2) 0.067(2) 0.0453(19)
C5_4 0.105(2) 0.099(2) 0.125(2) 0.022(2) 0.067(2) 0.0453(19)
C6_4 0.105(2) 0.099(2) 0.125(2) 0.022(2) 0.067(2) 0.0453(19)
O1_5 0.0463(18) 0.0424(18) 0.0280(19) -0.0037(18) -0.0140(17) 0.0303(16)
C1_5 0.0463(18) 0.0424(18) 0.0280(19) -0.0037(18) -0.0140(17) 0.0303(16)
C2_5 0.0463(18) 0.0424(18) 0.0280(19) -0.0037(18) -0.0140(17) 0.0303(16)
C3_5 0.0463(18) 0.0424(18) 0.0280(19) -0.0037(18) -0.0140(17) 0.0303(16)
C4_5 0.0463(18) 0.0424(18) 0.0280(19) -0.0037(18) -0.0140(17) 0.0303(16)
O1_6 0.225(2) 0.201(2) 0.167(2) 0.007(2) -0.035(2) 0.110(2)
C1_6 0.225(2) 0.201(2) 0.167(2) 0.007(2) -0.035(2) 0.110(2)
C2_6 0.225(2) 0.201(2) 0.167(2) 0.007(2) -0.035(2) 0.110(2)
C3_6 0.225(2) 0.201(2) 0.167(2) 0.007(2) -0.035(2) 0.110(2)
C4_6 0.225(2) 0.201(2) 0.167(2) 0.007(2) -0.035(2) 0.110(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
B1_1 F1_1 1.482(13) . ?
B1_1 C1_1 1.69(3) . ?
F1_1 H2A_3 1.3091 . ?
Cl1_1 C2_1 1.716(6) . ?
Cl2_1 C3_1 1.709(7) . ?
Cl3_1 C4_1 1.740(6) . ?
Cl4_1 C5_1 1.725(6) . ?
Cl5_1 C6_1 1.752(7) . ?
C1_1 C6_1 1.388(9) . ?
C1_1 C2_1 1.404(10) . ?
C2_1 C3_1 1.410(8) . ?
C3_1 C4_1 1.365(8) . ?
C4_1 C5_1 1.367(9) . ?
C5_1 C6_1 1.409(9) . ?
B1_2 F1_2 1.482(14) . ?
B1_2 C1_2 1.69(3) . ?
Cl1_2 C2_2 1.716(7) . ?
Cl2_2 C3_2 1.711(8) . ?
Cl3_2 C4_2 1.741(7) . ?
Cl4_2 C5_2 1.723(7) . ?
Cl5_2 C6_2 1.754(8) . ?
C1_2 C6_2 1.384(10) . ?
C1_2 C2_2 1.404(11) . ?
C2_2 C3_2 1.412(9) . ?
C3_2 C4_2 1.367(8) . ?
C4_2 C5_2 1.365(9) . ?
C5_2 C6_2 1.411(10) . ?
S1_3 N2_3 1.645(4) . ?
S1_3 N3_3 1.651(4) . ?
S1_3 N1_3 1.656(4) . ?
S1_3 H3D_4 1.2891 . ?
S1_3 H3E_4 1.5430 . ?
N1_3 C2_3 1.470(4) . ?
N1_3 C1_3 1.473(5) . ?
C1_3 H1A_3 0.9800 . ?
C1_3 H1B_3 0.9800 . ?
C1_3 H1C_3 0.9800 . ?
C1_3 H5E_4 1.5176 . ?
C2_3 H2A_3 0.9800 . ?
C2_3 H2B_3 0.9800 . ?
C2_3 H2C_3 0.9800 . ?
C2_3 H5B_3 1.4176 . ?
N2_3 C3_3 1.469(4) . ?
N2_3 C4_3 1.469(5) . ?
C3_3 H3A_3 0.9800 . ?
C3_3 H3B_3 0.9800 . ?
C3_3 H3C_3 0.9800 . ?
C3_3 H6E_4 1.2124 . ?
C4_3 H4A_3 0.9800 . ?
C4_3 H4B_3 0.9800 . ?
C4_3 H4C_3 0.9800 . ?
C4_3 H4D_4 0.7768 . ?
N3_3 C6_3 1.469(5) . ?
N3_3 C5_3 1.472(5) . ?
N3_3 H3D_4 1.2477 . ?
C5_3 H5A_3 0.9800 . ?
C5_3 H5B_3 0.9800 . ?
C5_3 H5C_3 0.9800 . ?
C6_3 H6A_3 0.9800 . ?
C6_3 H6B_3 0.9800 . ?
C6_3 H6C_3 0.9800 . ?
C6_3 H3D_4 1.4216 . ?
S1_4 N2_4 1.645(4) . ?
S1_4 N3_4 1.649(4) . ?
S1_4 N1_4 1.651(4) . ?
S1_4 H1C_3 1.2836 . ?
N1_4 C2_4 1.471(5) . ?
N1_4 C1_4 1.472(5) . ?
C1_4 H1D_4 0.9800 . ?
C1_4 H1E_4 0.9800 . ?
C1_4 H1F_4 0.9800 . ?
C2_4 H2D_4 0.9800 . ?
C2_4 H2E_4 0.9800 . ?
C2_4 H2F_4 0.9800 . ?
N2_4 C3_4 1.468(5) . ?
N2_4 C4_4 1.470(4) . ?
C3_4 H3D_4 0.9800 . ?
C3_4 H3E_4 0.9800 . ?
C3_4 H3F_4 0.9800 . ?
C4_4 H4B_3 0.9741 . ?
C4_4 H4D_4 0.9800 . ?
C4_4 H4E_4 0.9800 . ?
C4_4 H4F_4 0.9800 . ?
N3_4 C6_4 1.469(5) . ?
N3_4 C5_4 1.470(4) . ?
N3_4 H1A_3 1.1780 . ?
N3_4 H1C_3 0.5884 . ?
C5_4 H1A_3 0.8140 . ?
C5_4 H5D_4 0.9800 . ?
C5_4 H5E_4 0.9800 . ?
C5_4 H5F_4 0.9800 . ?
C6_4 H1C_3 1.4131 . ?
C6_4 H3A_3 1.2000 . ?
C6_4 H6D_4 0.9800 . ?
C6_4 H6E_4 0.9800 . ?
C6_4 H6F_4 0.9800 . ?
O1_5 C1_5 1.38(2) . ?
O1_5 C4_5 1.40(2) . ?
O1_5 H1G_5 0.9900 . ?
O1_5 H1H_5 0.9900 . ?
C1_5 C2_5 1.40(2) . ?
C1_5 H1I_5 0.9900 . ?
C1_5 H1J_5 0.9900 . ?
C2_5 C3_5 1.486(18) . ?
C2_5 H2G_5 0.9900 . ?
C2_5 H2H_5 0.9900 . ?
C3_5 C4_5 1.53(3) . ?
C3_5 H3G_5 0.9900 . ?
C3_5 H3H_5 0.9900 . ?
C4_5 H4G_5 0.9900 . ?
C4_5 H4H_5 0.9900 . ?
O1_6 C1_6 1.38(2) . ?
O1_6 C4_6 1.40(2) . ?
O1_6 H1K_6 0.9900 . ?
O1_6 H1L_6 0.9900 . ?
C1_6 C2_6 1.40(2) . ?
C1_6 H1M_6 0.9900 . ?
C1_6 H1N_6 0.9900 . ?
C2_6 C3_6 1.486(19) . ?
C2_6 H2I_6 0.9900 . ?
C2_6 H2J_6 0.9900 . ?
C3_6 C4_6 1.53(3) . ?
C3_6 H3I_6 0.9900 . ?
C3_6 H3J_6 0.9900 . ?
C4_6 H4I_6 0.9900 . ?
C4_6 H4J_6 0.9900 . ?

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
F1_1 B1_1 C1_1 106.7(18) . . ?
B1_1 F1_1 H2A_3 114.0 . . ?
C6_1 C1_1 C2_1 114.0(6) . . ?
C6_1 C1_1 B1_1 123.7(8) . . ?
C2_1 C1_1 B1_1 121.6(7) . . ?
C1_1 C2_1 C3_1 122.7(6) . . ?
C1_1 C2_1 Cl1_1 119.5(5) . . ?
C3_1 C2_1 Cl1_1 117.6(5) . . ?
C4_1 C3_1 C2_1 119.6(6) . . ?
C4_1 C3_1 Cl2_1 120.9(5) . . ?
C2_1 C3_1 Cl2_1 119.4(5) . . ?
C3_1 C4_1 C5_1 120.4(6) . . ?
C3_1 C4_1 Cl3_1 119.6(5) . . ?
C5_1 C4_1 Cl3_1 120.0(4) . . ?
C4_1 C5_1 C6_1 118.6(5) . . ?
C4_1 C5_1 Cl4_1 120.6(5) . . ?
C6_1 C5_1 Cl4_1 120.8(5) . . ?
C1_1 C6_1 C5_1 124.3(6) . . ?
C1_1 C6_1 Cl5_1 120.3(5) . . ?
C5_1 C6_1 Cl5_1 115.4(5) . . ?
F1_2 B1_2 C1_2 106.9(19) . . ?
C6_2 C1_2 C2_2 113.7(7) . . ?
C6_2 C1_2 B1_2 124.0(9) . . ?
C2_2 C1_2 B1_2 122.3(9) . . ?
C1_2 C2_2 C3_2 123.0(7) . . ?
C1_2 C2_2 Cl1_2 119.4(6) . . ?
C3_2 C2_2 Cl1_2 117.5(7) . . ?
C4_2 C3_2 C2_2 119.5(7) . . ?
C4_2 C3_2 Cl2_2 120.9(6) . . ?
C2_2 C3_2 Cl2_2 119.6(6) . . ?
C5_2 C4_2 C3_2 120.0(7) . . ?
C5_2 C4_2 Cl3_2 120.1(6) . . ?
C3_2 C4_2 Cl3_2 119.7(6) . . ?
C4_2 C5_2 C6_2 119.2(7) . . ?
C4_2 C5_2 Cl4_2 121.6(6) . . ?
C6_2 C5_2 Cl4_2 118.6(6) . . ?
C1_2 C6_2 C5_2 124.2(7) . . ?
C1_2 C6_2 Cl5_2 121.6(6) . . ?
C5_2 C6_2 Cl5_2 114.2(6) . . ?
N2_3 S1_3 N3_3 98.7(3) . . ?
N2_3 S1_3 N1_3 98.3(3) . . ?
N3_3 S1_3 N1_3 98.2(3) . . ?
N2_3 S1_3 H3D_4 87.8 . . ?
N3_3 S1_3 H3D_4 48.3 . . ?
N1_3 S1_3 H3D_4 146.4 . . ?
N2_3 S1_3 H3E_4 73.0 . . ?
N3_3 S1_3 H3E_4 116.4 . . ?
N1_3 S1_3 H3E_4 145.2 . . ?
H3D_4 S1_3 H3E_4 68.1 . . ?
C2_3 N1_3 C1_3 116.3(5) . . ?
C2_3 N1_3 S1_3 112.4(4) . . ?
C1_3 N1_3 S1_3 112.2(4) . . ?
N1_3 C1_3 H1A_3 111.9 . . ?
N1_3 C1_3 H1B_3 104.4 . . ?
H1A_3 C1_3 H1B_3 109.5 . . ?
N1_3 C1_3 H1C_3 112.0 . . ?
H1A_3 C1_3 H1C_3 109.5 . . ?
H1B_3 C1_3 H1C_3 109.5 . . ?
N1_3 C1_3 H5E_4 98.7 . . ?
H1A_3 C1_3 H5E_4 38.0 . . ?
H1B_3 C1_3 H5E_4 79.5 . . ?
H1C_3 C1_3 H5E_4 143.8 . . ?
N1_3 C2_3 H2A_3 101.3 . . ?
N1_3 C2_3 H2B_3 116.1 . . ?
H2A_3 C2_3 H2B_3 109.5 . . ?
N1_3 C2_3 H2C_3 110.6 . . ?
H2A_3 C2_3 H2C_3 109.5 . . ?
H2B_3 C2_3 H2C_3 109.5 . . ?
N1_3 C2_3 H5B_3 95.0 . . ?
H2A_3 C2_3 H5B_3 139.6 . . ?
H2B_3 C2_3 H5B_3 31.5 . . ?
H2C_3 C2_3 H5B_3 98.6 . . ?
C3_3 N2_3 C4_3 116.7(5) . . ?
C3_3 N2_3 S1_3 113.1(4) . . ?
C4_3 N2_3 S1_3 113.2(5) . . ?
N2_3 C3_3 H3A_3 106.9 . . ?
N2_3 C3_3 H3B_3 109.7 . . ?
H3A_3 C3_3 H3B_3 109.5 . . ?
N2_3 C3_3 H3C_3 111.8 . . ?
H3A_3 C3_3 H3C_3 109.5 . . ?
H3B_3 C3_3 H3C_3 109.5 . . ?
N2_3 C3_3 H6E_4 94.8 . . ?
H3A_3 C3_3 H6E_4 12.7 . . ?
H3B_3 C3_3 H6E_4 118.6 . . ?
H3C_3 C3_3 H6E_4 111.7 . . ?
N2_3 C4_3 H4A_3 110.0 . . ?
N2_3 C4_3 H4B_3 114.6 . . ?
H4A_3 C4_3 H4B_3 109.5 . . ?
N2_3 C4_3 H4C_3 103.6 . . ?
H4A_3 C4_3 H4C_3 109.5 . . ?
H4B_3 C4_3 H4C_3 109.5 . . ?
N2_3 C4_3 H4D_4 112.2 . . ?
H4A_3 C4_3 H4D_4 125.1 . . ?
H4B_3 C4_3 H4D_4 18.7 . . ?
H4C_3 C4_3 H4D_4 93.0 . . ?
C6_3 N3_3 C5_3 116.5(5) . . ?
C6_3 N3_3 S1_3 112.9(5) . . ?
C5_3 N3_3 S1_3 112.4(4) . . ?
C6_3 N3_3 H3D_4 62.5 . . ?
C5_3 N3_3 H3D_4 139.8 . . ?
S1_3 N3_3 H3D_4 50.5 . . ?
N3_3 C5_3 H5A_3 110.3 . . ?
N3_3 C5_3 H5B_3 107.6 . . ?
H5A_3 C5_3 H5B_3 109.5 . . ?
N3_3 C5_3 H5C_3 110.5 . . ?
H5A_3 C5_3 H5C_3 109.5 . . ?
H5B_3 C5_3 H5C_3 109.5 . . ?
N3_3 C6_3 H6A_3 108.1 . . ?
N3_3 C6_3 H6B_3 108.8 . . ?
H6A_3 C6_3 H6B_3 109.5 . . ?
N3_3 C6_3 H6C_3 111.5 . . ?
H6A_3 C6_3 H6C_3 109.5 . . ?
H6B_3 C6_3 H6C_3 109.5 . . ?
N3_3 C6_3 H3D_4 51.1 . . ?
H6A_3 C6_3 H3D_4 151.9 . . ?
H6B_3 C6_3 H3D_4 96.4 . . ?
H6C_3 C6_3 H3D_4 70.0 . . ?
N2_4 S1_4 N3_4 98.7(3) . . ?
N2_4 S1_4 N1_4 98.8(3) . . ?
N3_4 S1_4 N1_4 98.5(3) . . ?
N2_4 S1_4 H1C_3 80.5 . . ?
N3_4 S1_4 H1C_3 18.2 . . ?
N1_4 S1_4 H1C_3 101.2 . . ?
C2_4 N1_4 C1_4 116.3(5) . . ?
C2_4 N1_4 S1_4 112.7(4) . . ?
C1_4 N1_4 S1_4 112.5(4) . . ?
N1_4 C1_4 H1D_4 109.5 . . ?
N1_4 C1_4 H1E_4 110.9 . . ?
H1D_4 C1_4 H1E_4 109.5 . . ?
N1_4 C1_4 H1F_4 108.0 . . ?
H1D_4 C1_4 H1F_4 109.5 . . ?
H1E_4 C1_4 H1F_4 109.5 . . ?
N1_4 C2_4 H2D_4 104.9 . . ?
N1_4 C2_4 H2E_4 110.5 . . ?
H2D_4 C2_4 H2E_4 109.5 . . ?
N1_4 C2_4 H2F_4 112.8 . . ?
H2D_4 C2_4 H2F_4 109.5 . . ?
H2E_4 C2_4 H2F_4 109.5 . . ?
C3_4 N2_4 C4_4 116.6(5) . . ?
C3_4 N2_4 S1_4 113.2(4) . . ?
C4_4 N2_4 S1_4 113.1(4) . . ?
N2_4 C3_4 H3D_4 112.0 . . ?
N2_4 C3_4 H3E_4 106.7 . . ?
H3D_4 C3_4 H3E_4 109.5 . . ?
N2_4 C3_4 H3F_4 109.7 . . ?
H3D_4 C3_4 H3F_4 109.5 . . ?
H3E_4 C3_4 H3F_4 109.5 . . ?
N2_4 C4_4 H4B_3 127.8 . . ?
N2_4 C4_4 H4D_4 111.2 . . ?
H4B_3 C4_4 H4D_4 20.5 . . ?
N2_4 C4_4 H4E_4 111.6 . . ?
H4B_3 C4_4 H4E_4 90.5 . . ?
H4D_4 C4_4 H4E_4 109.5 . . ?
N2_4 C4_4 H4F_4 105.6 . . ?
H4B_3 C4_4 H4F_4 110.5 . . ?
H4D_4 C4_4 H4F_4 109.5 . . ?
H4E_4 C4_4 H4F_4 109.5 . . ?
C6_4 N3_4 C5_4 116.6(5) . . ?
C6_4 N3_4 S1_4 112.9(4) . . ?
C5_4 N3_4 S1_4 112.9(4) . . ?
C6_4 N3_4 H1A_3 148.3 . . ?
C5_4 N3_4 H1A_3 33.6 . . ?
S1_4 N3_4 H1A_3 83.8 . . ?
C6_4 N3_4 H1C_3 73.0 . . ?
C5_4 N3_4 H1C_3 150.2 . . ?
S1_4 N3_4 H1C_3 43.0 . . ?
H1A_3 N3_4 H1C_3 126.6 . . ?
N3_4 C5_4 H1A_3 53.1 . . ?
N3_4 C5_4 H5D_4 109.1 . . ?
H1A_3 C5_4 H5D_4 96.5 . . ?
N3_4 C5_4 H5E_4 107.7 . . ?
H1A_3 C5_4 H5E_4 63.8 . . ?
H5D_4 C5_4 H5E_4 109.5 . . ?
N3_4 C5_4 H5F_4 111.6 . . ?
H1A_3 C5_4 H5F_4 153.6 . . ?
H5D_4 C5_4 H5F_4 109.5 . . ?
H5E_4 C5_4 H5F_4 109.5 . . ?
N3_4 C6_4 H1C_3 23.5 . . ?
N3_4 C6_4 H3A_3 115.1 . . ?
H1C_3 C6_4 H3A_3 92.0 . . ?
N3_4 C6_4 H6D_4 106.5 . . ?
H1C_3 C6_4 H6D_4 115.3 . . ?
H3A_3 C6_4 H6D_4 96.1 . . ?
N3_4 C6_4 H6E_4 110.0 . . ?
H1C_3 C6_4 H6E_4 86.5 . . ?
H3A_3 C6_4 H6E_4 13.4 . . ?
H6D_4 C6_4 H6E_4 109.5 . . ?
N3_4 C6_4 H6F_4 111.9 . . ?
H1C_3 C6_4 H6F_4 123.4 . . ?
H3A_3 C6_4 H6F_4 116.0 . . ?
H6D_4 C6_4 H6F_4 109.5 . . ?
H6E_4 C6_4 H6F_4 109.5 . . ?
C1_5 O1_5 C4_5 109.6(10) . . ?
C1_5 O1_5 H1G_5 109.8 . . ?
C4_5 O1_5 H1G_5 109.7 . . ?
C1_5 O1_5 H1H_5 109.7 . . ?
C4_5 O1_5 H1H_5 109.7 . . ?
H1G_5 O1_5 H1H_5 108.2 . . ?
O1_5 C1_5 C2_5 111.7(12) . . ?
O1_5 C1_5 H1I_5 109.3 . . ?
C2_5 C1_5 H1I_5 109.3 . . ?
O1_5 C1_5 H1J_5 109.3 . . ?
C2_5 C1_5 H1J_5 109.3 . . ?
H1I_5 C1_5 H1J_5 107.9 . . ?
C1_5 C2_5 C3_5 102.6(17) . . ?
C1_5 C2_5 H2G_5 111.3 . . ?
C3_5 C2_5 H2G_5 111.3 . . ?
C1_5 C2_5 H2H_5 111.3 . . ?
C3_5 C2_5 H2H_5 111.3 . . ?
H2G_5 C2_5 H2H_5 109.2 . . ?
C2_5 C3_5 C4_5 103.7(18) . . ?
C2_5 C3_5 H3G_5 111.0 . . ?
C4_5 C3_5 H3G_5 111.0 . . ?
C2_5 C3_5 H3H_5 111.0 . . ?
C4_5 C3_5 H3H_5 111.0 . . ?
H3G_5 C3_5 H3H_5 109.0 . . ?
O1_5 C4_5 C3_5 103.9(13) . . ?
O1_5 C4_5 H4G_5 111.0 . . ?
C3_5 C4_5 H4G_5 111.0 . . ?
O1_5 C4_5 H4H_5 111.0 . . ?
C3_5 C4_5 H4H_5 111.0 . . ?
H4G_5 C4_5 H4H_5 109.0 . . ?
C1_6 O1_6 C4_6 109.5(11) . . ?
C1_6 O1_6 H1K_6 109.8 . . ?
C4_6 O1_6 H1K_6 109.7 . . ?
C1_6 O1_6 H1L_6 109.8 . . ?
C4_6 O1_6 H1L_6 109.8 . . ?
H1K_6 O1_6 H1L_6 108.2 . . ?
O1_6 C1_6 C2_6 111.9(14) . . ?
O1_6 C1_6 H1M_6 109.2 . . ?
C2_6 C1_6 H1M_6 109.3 . . ?
O1_6 C1_6 H1N_6 109.2 . . ?
C2_6 C1_6 H1N_6 109.2 . . ?
H1M_6 C1_6 H1N_6 107.9 . . ?
C1_6 C2_6 C3_6 102.7(18) . . ?
C1_6 C2_6 H2I_6 111.2 . . ?
C3_6 C2_6 H2I_6 111.2 . . ?
C1_6 C2_6 H2J_6 111.2 . . ?
C3_6 C2_6 H2J_6 111.2 . . ?
H2I_6 C2_6 H2J_6 109.1 . . ?
C2_6 C3_6 C4_6 103.7(19) . . ?
C2_6 C3_6 H3I_6 111.0 . . ?
C4_6 C3_6 H3I_6 111.0 . . ?
C2_6 C3_6 H3J_6 111.0 . . ?
C4_6 C3_6 H3J_6 111.1 . . ?
H3I_6 C3_6 H3J_6 109.0 . . ?
O1_6 C4_6 C3_6 103.7(14) . . ?
O1_6 C4_6 H4I_6 111.1 . . ?
C3_6 C4_6 H4I_6 111.0 . . ?
O1_6 C4_6 H4J_6 111.0 . . ?
C3_6 C4_6 H4J_6 111.0 . . ?
H4I_6 C4_6 H4J_6 109.0 . . ?

_diffrn_measured_fraction_theta_max 0.927
_diffrn_reflns_theta_full        24.99
_diffrn_measured_fraction_theta_full 0.927
_refine_diff_density_max         1.205
_refine_diff_density_min         -0.931
_refine_diff_density_rms         0.128

_vrf_PLAT029_p3                  
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PROBLEM: _diffrn_measured_fraction_theta_full Low ....... 0.927
RESPONSE: Generic Data Set Collected
;
_vrf_PLAT770_p3                  
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PROBLEM: Suspect C-H Bond in CIF: C1_3 -- H5E_4 .. 1.52 Ang.
RESPONSE: Disordered model
;