# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_wy16a
#TrackingRef 'wy16a.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C9 H14 Cl2 N2 O2'
_chemical_formula_weight         253.12

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

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

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

_cell_length_a                   5.8444(12)
_cell_length_b                   19.476(4)
_cell_length_c                   10.909(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 95.18(3)
_cell_angle_gamma                90.00
_cell_volume                     1236.6(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    5403
_cell_measurement_theta_min      2.09
_cell_measurement_theta_max      27.46

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.360
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             528
_exptl_absorpt_coefficient_mu    0.509
_exptl_absorpt_correction_type   Empirical
_exptl_absorpt_correction_T_min  0.8624
_exptl_absorpt_correction_T_max  0.9051
_exptl_absorpt_process_details   
;
HIGASHI, T. (1995). Abscor-Empirical
Absorption Correction based on Fourier
Series Approximation.
Rigaku Corporation,Tokyo,Japan.
;

_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  'Rigaku RAXIS RAPID IP'
_diffrn_measurement_method       Ω
_diffrn_detector_area_resol_mean 10.00
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            5403
_diffrn_reflns_av_R_equivalents  0.0418
_diffrn_reflns_av_sigmaI/netI    0.0667
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.09
_diffrn_reflns_theta_max         27.46
_reflns_number_total             2809
_reflns_number_gt                1817
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Rapid-AUTO (Rigaku,2000)'
_computing_cell_refinement       Rapid-AUTO
_computing_data_reduction        'CrystalStructure (Rigaku/MSC,2000)'
_computing_structure_solution    SHELXS-97,(Sheldrick,1997)
_computing_structure_refinement  SHELXL-97,(Sheldrick,1997)
_computing_molecular_graphics    'Siemens SHELXTL V4.2,(Sheldrick,1990)'
_computing_publication_material  SHELXL-97,(Sheldrick,1997)

_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)+(0.0400P)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    none
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.130(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         2809
_refine_ls_number_parameters     141
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0692
_refine_ls_R_factor_gt           0.0445
_refine_ls_wR_factor_ref         0.1006
_refine_ls_wR_factor_gt          0.0943
_refine_ls_goodness_of_fit_ref   0.993
_refine_ls_restrained_S_all      0.993
_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
C1 C 0.0588(3) 0.14285(11) 0.38662(17) 0.0376(5) Uani 1 1 d . . .
C2 C 0.2410(4) 0.13262(11) 0.21066(19) 0.0449(5) Uani 1 1 d . . .
C3 C 0.2426(4) 0.20762(11) 0.24991(18) 0.0427(5) Uani 1 1 d . . .
C4 C 0.0769(4) 0.02317(12) 0.2953(2) 0.0551(6) Uani 1 1 d . . .
H4 H -0.0077 0.0136 0.3669 0.066 Uiso 1 1 calc R . .
C5 C -0.0777(6) 0.00391(16) 0.1806(3) 0.0863(10) Uani 1 1 d . . .
H5A H -0.2113 0.0328 0.1743 0.129 Uiso 1 1 calc R . .
H5B H -0.1238 -0.0432 0.1861 0.129 Uiso 1 1 calc R . .
H5C H 0.0046 0.0100 0.1091 0.129 Uiso 1 1 calc R . .
C6 C 0.3002(5) -0.01779(14) 0.3102(3) 0.0822(9) Uani 1 1 d . . .
H6A H 0.3843 -0.0107 0.2396 0.123 Uiso 1 1 calc R . .
H6B H 0.2657 -0.0657 0.3175 0.123 Uiso 1 1 calc R . .
H6C H 0.3912 -0.0028 0.3829 0.123 Uiso 1 1 calc R . .
C7 C 0.0791(4) 0.27193(11) 0.42613(18) 0.0446(5) Uani 1 1 d . . .
H7 H -0.0080 0.2573 0.4943 0.054 Uiso 1 1 calc R . .
C8 C 0.3018(4) 0.30457(14) 0.4814(2) 0.0723(8) Uani 1 1 d . . .
H8A H 0.3908 0.2710 0.5293 0.108 Uiso 1 1 calc R . .
H8B H 0.2670 0.3423 0.5332 0.108 Uiso 1 1 calc R . .
H8C H 0.3880 0.3209 0.4165 0.108 Uiso 1 1 calc R . .
C9 C -0.0721(5) 0.32087(13) 0.3457(2) 0.0637(7) Uani 1 1 d . . .
H9A H 0.0118 0.3376 0.2801 0.096 Uiso 1 1 calc R . .
H9B H -0.1163 0.3588 0.3945 0.096 Uiso 1 1 calc R . .
H9C H -0.2070 0.2970 0.3117 0.096 Uiso 1 1 calc R . .
Cl1 Cl 0.19259(10) 0.11909(3) 0.53722(5) 0.0551(2) Uani 1 1 d . . .
Cl2 Cl -0.24792(9) 0.13876(3) 0.40006(6) 0.0581(2) Uani 1 1 d . . .
N1 N 0.1272(3) 0.09782(9) 0.29498(15) 0.0417(4) Uani 1 1 d . . .
N2 N 0.1291(3) 0.20948(8) 0.35373(14) 0.0376(4) Uani 1 1 d . . .
O1 O 0.3250(3) 0.10918(9) 0.12207(14) 0.0634(5) Uani 1 1 d . . .
O2 O 0.3267(3) 0.25535(8) 0.19895(14) 0.0590(4) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.414(3) . ?
C1 N2 1.417(3) . ?
C1 Cl2 1.814(2) . ?
C1 Cl1 1.815(2) . ?
C2 O1 1.212(2) . ?
C2 N1 1.363(3) . ?
C2 C3 1.522(3) . ?
C3 O2 1.210(2) . ?
C3 N2 1.364(2) . ?
C4 N1 1.483(3) . ?
C4 C5 1.523(4) . ?
C4 C6 1.526(4) . ?
C4 H4 0.9800 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 N2 1.493(3) . ?
C7 C9 1.523(3) . ?
C7 C8 1.523(3) . ?
C7 H7 0.9800 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 N2 106.38(15) . . ?
N1 C1 Cl2 111.98(14) . . ?
N2 C1 Cl2 111.84(14) . . ?
N1 C1 Cl1 110.84(14) . . ?
N2 C1 Cl1 110.59(13) . . ?
Cl2 C1 Cl1 105.29(10) . . ?
O1 C2 N1 127.5(2) . . ?
O1 C2 C3 126.40(19) . . ?
N1 C2 C3 106.15(17) . . ?
O2 C3 N2 127.6(2) . . ?
O2 C3 C2 126.88(19) . . ?
N2 C3 C2 105.56(17) . . ?
N1 C4 C5 110.0(2) . . ?
N1 C4 C6 110.2(2) . . ?
C5 C4 C6 113.4(2) . . ?
N1 C4 H4 107.7 . . ?
C5 C4 H4 107.7 . . ?
C6 C4 H4 107.7 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N2 C7 C9 109.63(17) . . ?
N2 C7 C8 110.36(18) . . ?
C9 C7 C8 113.4(2) . . ?
N2 C7 H7 107.7 . . ?
C9 C7 H7 107.7 . . ?
C8 C7 H7 107.7 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C2 N1 C1 110.78(17) . . ?
C2 N1 C4 126.70(18) . . ?
C1 N1 C4 122.51(16) . . ?
C3 N2 C1 111.09(17) . . ?
C3 N2 C7 126.44(17) . . ?
C1 N2 C7 122.47(15) . . ?

_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        27.46
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         0.250
_refine_diff_density_min         -0.415
_refine_diff_density_rms         0.081
_database_code_depnum_ccdc_archive 'CCDC 857965'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_lyx

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C35 H40 Cl6 N2 O3'
_chemical_formula_weight         749.39

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

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

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

_cell_length_a                   10.058(2)
_cell_length_b                   25.771(5)
_cell_length_c                   14.912(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 106.01(3)
_cell_angle_gamma                90.00
_cell_volume                     3715.5(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      2.19
_cell_measurement_theta_max      27.48

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.340
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1560
_exptl_absorpt_coefficient_mu    0.499
_exptl_absorpt_correction_type   Empirical
_exptl_absorpt_correction_T_min  0.8255
_exptl_absorpt_correction_T_max  0.8648
_exptl_absorpt_process_details   
; 
                                  HIGASHI, T. (1995). Abscor-Empirical 
                                  Absorption Correction based on Fourier 
                                  Series Approximation. 
                                  Rigaku Corporation,Tokyo,Japan. 
;

_diffrn_ambient_temperature      123(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  'Rigaku RAXIS RAPID IP'
_diffrn_measurement_method       Ω
_diffrn_detector_area_resol_mean 10.00
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            14812
_diffrn_reflns_av_R_equivalents  0.0697
_diffrn_reflns_av_sigmaI/netI    0.3155
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.19
_diffrn_reflns_theta_max         27.48
_reflns_number_total             8509
_reflns_number_gt                2381
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Rapid-AUTO (Rigaku,2000)'
_computing_cell_refinement       Rapid-AUTO
_computing_data_reduction        'CrystalStructure (Rigaku/MSC,2000)'
_computing_structure_solution    SHELXS-97,(Sheldrick,1997)
_computing_structure_refinement  SHELXL-97,(Sheldrick,1997)
_computing_molecular_graphics    'Siemens SHELXTL V4.2,(Sheldrick,1990)'
_computing_publication_material  SHELXL-97,(Sheldrick,1997)


_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)+(0.0180P)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    none
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0019(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         8509
_refine_ls_number_parameters     420
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1898
_refine_ls_R_factor_gt           0.0749
_refine_ls_wR_factor_ref         0.1506
_refine_ls_wR_factor_gt          0.1394
_refine_ls_goodness_of_fit_ref   0.992
_refine_ls_restrained_S_all      0.992
_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
C1 C 0.9479(5) 0.05695(18) 0.4669(3) 0.0205(12) Uani 1 1 d . . .
C2 C 0.8572(5) 0.03383(18) 0.3750(4) 0.0256(13) Uani 1 1 d . . .
C3 C 0.7330(5) 0.03659(19) 0.4884(3) 0.0240(13) Uani 1 1 d . . .
C4 C 0.6189(5) -0.0037(2) 0.3291(4) 0.0266(13) Uani 1 1 d . . .
H4 H 0.5504 -0.0103 0.3653 0.032 Uiso 1 1 calc R . .
C5 C 0.6584(5) -0.05727(19) 0.2979(3) 0.0312(14) Uani 1 1 d . . .
H5A H 0.7259 -0.0527 0.2612 0.037 Uiso 1 1 calc R . .
H5B H 0.7028 -0.0784 0.3536 0.037 Uiso 1 1 calc R . .
C6 C 0.5302(5) -0.0858(2) 0.2386(4) 0.0393(16) Uani 1 1 d . . .
H6A H 0.5584 -0.1188 0.2153 0.047 Uiso 1 1 calc R . .
H6B H 0.4671 -0.0939 0.2772 0.047 Uiso 1 1 calc R . .
C7 C 0.4557(6) -0.0518(2) 0.1564(4) 0.0539(18) Uani 1 1 d . . .
H7A H 0.3693 -0.0694 0.1217 0.065 Uiso 1 1 calc R . .
H7B H 0.5149 -0.0481 0.1136 0.065 Uiso 1 1 calc R . .
C8 C 0.4197(5) 0.0025(2) 0.1852(4) 0.0442(17) Uani 1 1 d . . .
H8A H 0.3794 0.0234 0.1285 0.053 Uiso 1 1 calc R . .
H8B H 0.3491 -0.0006 0.2198 0.053 Uiso 1 1 calc R . .
C9 C 0.5448(5) 0.03008(19) 0.2452(3) 0.0314(14) Uani 1 1 d . . .
H9A H 0.5159 0.0632 0.2678 0.038 Uiso 1 1 calc R . .
H9B H 0.6093 0.0382 0.2077 0.038 Uiso 1 1 calc R . .
C10 C 0.9291(5) 0.08210(19) 0.6217(3) 0.0219(13) Uani 1 1 d . . .
H10 H 1.0303 0.0740 0.6416 0.026 Uiso 1 1 calc R . .
C11 C 0.8661(5) 0.05903(19) 0.6953(3) 0.0305(14) Uani 1 1 d . . .
H11A H 0.8762 0.0208 0.6970 0.037 Uiso 1 1 calc R . .
H11B H 0.7664 0.0675 0.6802 0.037 Uiso 1 1 calc R . .
C12 C 0.9432(5) 0.0824(2) 0.7902(4) 0.0422(16) Uani 1 1 d . . .
H12A H 0.9023 0.0686 0.8386 0.051 Uiso 1 1 calc R . .
H12B H 1.0411 0.0713 0.8063 0.051 Uiso 1 1 calc R . .
C13 C 0.9375(6) 0.1407(2) 0.7916(4) 0.0503(18) Uani 1 1 d . . .
H13A H 0.9951 0.1536 0.8525 0.060 Uiso 1 1 calc R . .
H13B H 0.8411 0.1520 0.7843 0.060 Uiso 1 1 calc R . .
C14 C 0.9902(6) 0.1645(2) 0.7121(4) 0.0446(16) Uani 1 1 d . . .
H14A H 0.9759 0.2025 0.7105 0.054 Uiso 1 1 calc R . .
H14B H 1.0907 0.1579 0.7249 0.054 Uiso 1 1 calc R . .
C15 C 0.9149(5) 0.14146(19) 0.6174(3) 0.0320(14) Uani 1 1 d . . .
H15A H 0.9551 0.1554 0.5688 0.038 Uiso 1 1 calc R . .
H15B H 0.8159 0.1512 0.6010 0.038 Uiso 1 1 calc R . .
C16 C 0.6160(4) 0.07373(19) 0.4883(3) 0.0203(12) Uani 1 1 d . . .
H16 H 0.5535 0.0636 0.5226 0.024 Uiso 1 1 calc R . .
C17 C 0.5929(5) 0.11927(19) 0.4445(3) 0.0204(12) Uani 1 1 d . . .
C18 C 0.4755(5) 0.15392(19) 0.4502(3) 0.0197(12) Uani 1 1 d . . .
C19 C 0.3722(4) 0.13813(19) 0.4891(3) 0.0240(13) Uani 1 1 d . . .
H19 H 0.3727 0.1034 0.5107 0.029 Uiso 1 1 calc R . .
C20 C 0.2693(5) 0.17095(19) 0.4975(3) 0.0243(13) Uani 1 1 d . . .
H20 H 0.2002 0.1583 0.5244 0.029 Uiso 1 1 calc R . .
C21 C 0.2629(5) 0.2220(2) 0.4680(3) 0.0272(14) Uani 1 1 d . . .
C22 C 0.3643(5) 0.23823(19) 0.4258(3) 0.0273(13) Uani 1 1 d . . .
H22 H 0.3622 0.2727 0.4026 0.033 Uiso 1 1 calc R . .
C23 C 0.4676(5) 0.20437(19) 0.4174(3) 0.0255(13) Uani 1 1 d . . .
H23 H 0.5349 0.2162 0.3883 0.031 Uiso 1 1 calc R . .
C24 C 0.1500(5) 0.2586(2) 0.4777(4) 0.0394(16) Uani 1 1 d . . .
H24A H 0.0643 0.2390 0.4711 0.059 Uiso 1 1 calc R . .
H24B H 0.1348 0.2852 0.4290 0.059 Uiso 1 1 calc R . .
H24C H 0.1777 0.2751 0.5392 0.059 Uiso 1 1 calc R . .
C25 C 0.6843(5) 0.13916(18) 0.3943(3) 0.0217(13) Uani 1 1 d . . .
C26 C 0.7568(5) 0.15804(19) 0.3529(3) 0.0231(13) Uani 1 1 d . . .
C27 C 0.8458(5) 0.18426(19) 0.3042(3) 0.0216(13) Uani 1 1 d . . .
C28 C 0.8051(5) 0.2326(2) 0.2628(3) 0.0287(14) Uani 1 1 d . . .
H28 H 0.7183 0.2469 0.2636 0.034 Uiso 1 1 calc R . .
C29 C 0.8907(5) 0.2598(2) 0.2208(3) 0.0341(15) Uani 1 1 d . . .
H29 H 0.8627 0.2927 0.1934 0.041 Uiso 1 1 calc R . .
C30 C 1.0165(5) 0.2392(2) 0.2187(3) 0.0266(14) Uani 1 1 d . . .
C31 C 1.0557(5) 0.1909(2) 0.2579(3) 0.0288(14) Uani 1 1 d . . .
H31 H 1.1420 0.1766 0.2560 0.035 Uiso 1 1 calc R . .
C32 C 0.9713(5) 0.16322(19) 0.2997(3) 0.0271(14) Uani 1 1 d . . .
H32 H 0.9988 0.1299 0.3253 0.033 Uiso 1 1 calc R . .
C33 C 1.1111(5) 0.2699(2) 0.1741(4) 0.0545(19) Uani 1 1 d . . .
H33A H 1.2070 0.2586 0.2005 0.082 Uiso 1 1 calc R . .
H33B H 1.1035 0.3070 0.1865 0.082 Uiso 1 1 calc R . .
H33C H 1.0836 0.2640 0.1066 0.082 Uiso 1 1 calc R . .
C34 C 0.4070(6) 0.4278(2) 0.6127(4) 0.0503(18) Uani 1 1 d . . .
H34 H 0.3828 0.4229 0.6728 0.060 Uiso 1 1 d R . .
C35 C 0.3029(8) 0.1641(3) 0.0496(5) 0.086(2) Uani 1 1 d . . .
H35 H 0.2107 0.1574 0.0605 0.103 Uiso 1 1 calc R . .
Cl1 Cl 0.3200(2) 0.48230(7) 0.55689(12) 0.0888(7) Uani 1 1 d . . .
Cl2 Cl 0.3616(3) 0.37194(8) 0.54619(14) 0.1287(10) Uani 1 1 d . . .
Cl3 Cl 0.5875(2) 0.43610(8) 0.63776(16) 0.1046(8) Uani 1 1 d . . .
Cl4 Cl 0.29048(17) 0.22447(7) -0.00258(13) 0.0743(6) Uani 1 1 d . . .
Cl5 Cl 0.4216(2) 0.16503(8) 0.16000(15) 0.1059(8) Uani 1 1 d . . .
Cl6 Cl 0.3270(3) 0.11617(10) -0.01921(17) 0.1500(12) Uani 1 1 d . . .
N1 N 0.8717(4) 0.05884(14) 0.5277(3) 0.0177(10) Uani 1 1 d . . .
N2 N 0.7365(4) 0.02218(14) 0.3926(3) 0.0179(10) Uani 1 1 d . . .
O1 O 1.0701(3) 0.07123(12) 0.4792(2) 0.0260(9) Uani 1 1 d . . .
O2 O 0.8917(3) 0.02890(13) 0.3040(2) 0.0289(9) Uani 1 1 d . . .
O3 O 0.7106(3) -0.00775(13) 0.5374(2) 0.0265(9) Uani 1 1 d . . .
H3 H 0.7731 -0.0296 0.5388 0.040 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
C1 O1 1.247(5) . ?
C1 N1 1.340(5) . ?
C1 C2 1.541(6) . ?
C2 O2 1.208(5) . ?
C2 N2 1.346(5) . ?
C3 O3 1.407(5) . ?
C3 N1 1.472(5) . ?
C3 N2 1.485(5) . ?
C3 C16 1.517(6) . ?
C4 N2 1.457(5) . ?
C4 C9 1.538(6) . ?
C4 C5 1.543(6) . ?
C4 H4 1.0000 . ?
C5 C6 1.535(6) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.524(7) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.536(7) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.506(6) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 N1 1.487(5) . ?
C10 C11 1.531(6) . ?
C10 C15 1.536(6) . ?
C10 H10 1.0000 . ?
C11 C12 1.537(6) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.505(7) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.551(7) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.527(6) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.332(6) . ?
C16 H16 0.9500 . ?
C17 C25 1.432(6) . ?
C17 C18 1.502(6) . ?
C18 C23 1.384(6) . ?
C18 C19 1.384(6) . ?
C19 C20 1.369(6) . ?
C19 H19 0.9500 . ?
C20 C21 1.383(6) . ?
C20 H20 0.9500 . ?
C21 C22 1.402(6) . ?
C21 C24 1.513(6) . ?
C22 C23 1.389(6) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.181(6) . ?
C26 C27 1.465(6) . ?
C27 C32 1.392(6) . ?
C27 C28 1.401(6) . ?
C28 C29 1.386(6) . ?
C28 H28 0.9500 . ?
C29 C30 1.381(6) . ?
C29 H29 0.9500 . ?
C30 C31 1.384(6) . ?
C30 C33 1.525(6) . ?
C31 C32 1.383(6) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 Cl2 1.737(6) . ?
C34 Cl1 1.740(6) . ?
C34 Cl3 1.763(5) . ?
C34 H34 1.0000 . ?
C35 Cl6 1.665(7) . ?
C35 Cl4 1.729(7) . ?
C35 Cl5 1.747(7) . ?
C35 H35 1.0000 . ?
O3 H3 0.8400 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 N1 127.9(5) . . ?
O1 C1 C2 124.3(4) . . ?
N1 C1 C2 107.9(4) . . ?
O2 C2 N2 129.9(5) . . ?
O2 C2 C1 125.2(5) . . ?
N2 C2 C1 104.9(4) . . ?
O3 C3 N1 112.3(4) . . ?
O3 C3 N2 110.2(4) . . ?
N1 C3 N2 102.0(3) . . ?
O3 C3 C16 106.1(4) . . ?
N1 C3 C16 113.9(4) . . ?
N2 C3 C16 112.4(4) . . ?
N2 C4 C9 113.2(4) . . ?
N2 C4 C5 112.0(4) . . ?
C9 C4 C5 111.6(4) . . ?
N2 C4 H4 106.5 . . ?
C9 C4 H4 106.5 . . ?
C5 C4 H4 106.5 . . ?
C6 C5 C4 110.9(4) . . ?
C6 C5 H5A 109.5 . . ?
C4 C5 H5A 109.5 . . ?
C6 C5 H5B 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 108.1 . . ?
C7 C6 C5 109.7(5) . . ?
C7 C6 H6A 109.7 . . ?
C5 C6 H6A 109.7 . . ?
C7 C6 H6B 109.7 . . ?
C5 C6 H6B 109.7 . . ?
H6A C6 H6B 108.2 . . ?
C6 C7 C8 113.6(5) . . ?
C6 C7 H7A 108.8 . . ?
C8 C7 H7A 108.8 . . ?
C6 C7 H7B 108.8 . . ?
C8 C7 H7B 108.8 . . ?
H7A C7 H7B 107.7 . . ?
C9 C8 C7 111.9(5) . . ?
C9 C8 H8A 109.2 . . ?
C7 C8 H8A 109.2 . . ?
C9 C8 H8B 109.2 . . ?
C7 C8 H8B 109.2 . . ?
H8A C8 H8B 107.9 . . ?
C8 C9 C4 110.8(4) . . ?
C8 C9 H9A 109.5 . . ?
C4 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C4 C9 H9B 109.5 . . ?
H9A C9 H9B 108.1 . . ?
N1 C10 C11 112.9(4) . . ?
N1 C10 C15 110.8(4) . . ?
C11 C10 C15 111.3(4) . . ?
N1 C10 H10 107.1 . . ?
C11 C10 H10 107.1 . . ?
C15 C10 H10 107.1 . . ?
C10 C11 C12 107.8(4) . . ?
C10 C11 H11A 110.2 . . ?
C12 C11 H11A 110.2 . . ?
C10 C11 H11B 110.2 . . ?
C12 C11 H11B 110.2 . . ?
H11A C11 H11B 108.5 . . ?
C13 C12 C11 113.1(5) . . ?
C13 C12 H12A 109.0 . . ?
C11 C12 H12A 109.0 . . ?
C13 C12 H12B 109.0 . . ?
C11 C12 H12B 109.0 . . ?
H12A C12 H12B 107.8 . . ?
C12 C13 C14 111.2(4) . . ?
C12 C13 H13A 109.4 . . ?
C14 C13 H13A 109.4 . . ?
C12 C13 H13B 109.4 . . ?
C14 C13 H13B 109.4 . . ?
H13A C13 H13B 108.0 . . ?
C15 C14 C13 111.5(4) . . ?
C15 C14 H14A 109.3 . . ?
C13 C14 H14A 109.3 . . ?
C15 C14 H14B 109.3 . . ?
C13 C14 H14B 109.3 . . ?
H14A C14 H14B 108.0 . . ?
C14 C15 C10 109.4(4) . . ?
C14 C15 H15A 109.8 . . ?
C10 C15 H15A 109.8 . . ?
C14 C15 H15B 109.8 . . ?
C10 C15 H15B 109.8 . . ?
H15A C15 H15B 108.2 . . ?
C17 C16 C3 125.9(4) . . ?
C17 C16 H16 117.0 . . ?
C3 C16 H16 117.0 . . ?
C16 C17 C25 121.4(5) . . ?
C16 C17 C18 122.0(4) . . ?
C25 C17 C18 116.5(4) . . ?
C23 C18 C19 116.6(5) . . ?
C23 C18 C17 120.5(4) . . ?
C19 C18 C17 122.8(4) . . ?
C20 C19 C18 122.1(5) . . ?
C20 C19 H19 119.0 . . ?
C18 C19 H19 119.0 . . ?
C19 C20 C21 121.9(5) . . ?
C19 C20 H20 119.1 . . ?
C21 C20 H20 119.1 . . ?
C20 C21 C22 116.8(5) . . ?
C20 C21 C24 122.1(5) . . ?
C22 C21 C24 121.0(5) . . ?
C23 C22 C21 120.5(5) . . ?
C23 C22 H22 119.7 . . ?
C21 C22 H22 119.7 . . ?
C18 C23 C22 122.0(5) . . ?
C18 C23 H23 119.0 . . ?
C22 C23 H23 119.0 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 C17 176.6(5) . . ?
C25 C26 C27 176.8(5) . . ?
C32 C27 C28 119.0(4) . . ?
C32 C27 C26 122.0(5) . . ?
C28 C27 C26 119.0(4) . . ?
C29 C28 C27 120.4(5) . . ?
C29 C28 H28 119.8 . . ?
C27 C28 H28 119.8 . . ?
C30 C29 C28 120.2(5) . . ?
C30 C29 H29 119.9 . . ?
C28 C29 H29 119.9 . . ?
C29 C30 C31 119.5(5) . . ?
C29 C30 C33 119.7(5) . . ?
C31 C30 C33 120.8(5) . . ?
C32 C31 C30 121.0(5) . . ?
C32 C31 H31 119.5 . . ?
C30 C31 H31 119.5 . . ?
C31 C32 C27 119.9(5) . . ?
C31 C32 H32 120.1 . . ?
C27 C32 H32 120.1 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
Cl2 C34 Cl1 112.2(3) . . ?
Cl2 C34 Cl3 108.3(3) . . ?
Cl1 C34 Cl3 110.9(3) . . ?
Cl2 C34 H34 108.4 . . ?
Cl1 C34 H34 108.5 . . ?
Cl3 C34 H34 108.4 . . ?
Cl6 C35 Cl4 113.3(4) . . ?
Cl6 C35 Cl5 114.4(4) . . ?
Cl4 C35 Cl5 110.9(4) . . ?
Cl6 C35 H35 105.8 . . ?
Cl4 C35 H35 105.8 . . ?
Cl5 C35 H35 105.8 . . ?
C1 N1 C3 111.9(4) . . ?
C1 N1 C10 120.4(4) . . ?
C3 N1 C10 127.6(4) . . ?
C2 N2 C4 126.1(4) . . ?
C2 N2 C3 113.2(4) . . ?
C4 N2 C3 120.6(4) . . ?
C3 O3 H3 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C1 C2 O2 -3.2(8) . . . . ?
N1 C1 C2 O2 176.4(5) . . . . ?
O1 C1 C2 N2 177.9(4) . . . . ?
N1 C1 C2 N2 -2.6(5) . . . . ?
N2 C4 C5 C6 174.7(4) . . . . ?
C9 C4 C5 C6 -57.1(5) . . . . ?
C4 C5 C6 C7 55.2(6) . . . . ?
C5 C6 C7 C8 -54.0(6) . . . . ?
C6 C7 C8 C9 53.9(6) . . . . ?
C7 C8 C9 C4 -53.2(6) . . . . ?
N2 C4 C9 C8 -176.7(4) . . . . ?
C5 C4 C9 C8 55.7(5) . . . . ?
N1 C10 C11 C12 174.8(4) . . . . ?
C15 C10 C11 C12 -59.8(5) . . . . ?
C10 C11 C12 C13 57.3(5) . . . . ?
C11 C12 C13 C14 -54.4(6) . . . . ?
C12 C13 C14 C15 53.0(6) . . . . ?
C13 C14 C15 C10 -55.4(6) . . . . ?
N1 C10 C15 C14 -173.1(4) . . . . ?
C11 C10 C15 C14 60.3(5) . . . . ?
O3 C3 C16 C17 -175.7(5) . . . . ?
N1 C3 C16 C17 60.2(6) . . . . ?
N2 C3 C16 C17 -55.2(6) . . . . ?
C3 C16 C17 C25 -2.7(8) . . . . ?
C3 C16 C17 C18 -178.7(4) . . . . ?
C16 C17 C18 C23 169.1(5) . . . . ?
C25 C17 C18 C23 -7.1(7) . . . . ?
C16 C17 C18 C19 -9.7(7) . . . . ?
C25 C17 C18 C19 174.1(5) . . . . ?
C23 C18 C19 C20 -1.8(7) . . . . ?
C17 C18 C19 C20 177.0(5) . . . . ?
C18 C19 C20 C21 -0.4(8) . . . . ?
C19 C20 C21 C22 2.3(8) . . . . ?
C19 C20 C21 C24 -179.6(5) . . . . ?
C20 C21 C22 C23 -2.0(7) . . . . ?
C24 C21 C22 C23 179.9(4) . . . . ?
C19 C18 C23 C22 2.1(7) . . . . ?
C17 C18 C23 C22 -176.8(4) . . . . ?
C21 C22 C23 C18 -0.2(8) . . . . ?
C16 C17 C25 C26 -163(9) . . . . ?
C18 C17 C25 C26 13(10) . . . . ?
C17 C25 C26 C27 26(17) . . . . ?
C25 C26 C27 C32 133(10) . . . . ?
C25 C26 C27 C28 -45(10) . . . . ?
C32 C27 C28 C29 -2.1(8) . . . . ?
C26 C27 C28 C29 176.3(5) . . . . ?
C27 C28 C29 C30 0.5(8) . . . . ?
C28 C29 C30 C31 0.7(8) . . . . ?
C28 C29 C30 C33 -178.7(5) . . . . ?
C29 C30 C31 C32 -0.5(8) . . . . ?
C33 C30 C31 C32 179.0(5) . . . . ?
C30 C31 C32 C27 -1.1(8) . . . . ?
C28 C27 C32 C31 2.3(7) . . . . ?
C26 C27 C32 C31 -176.0(5) . . . . ?
O1 C1 N1 C3 -178.0(5) . . . . ?
C2 C1 N1 C3 2.5(5) . . . . ?
O1 C1 N1 C10 2.8(8) . . . . ?
C2 C1 N1 C10 -176.7(4) . . . . ?
O3 C3 N1 C1 116.5(4) . . . . ?
N2 C3 N1 C1 -1.5(5) . . . . ?
C16 C3 N1 C1 -122.8(4) . . . . ?
O3 C3 N1 C10 -64.3(6) . . . . ?
N2 C3 N1 C10 177.7(4) . . . . ?
C16 C3 N1 C10 56.4(6) . . . . ?
C11 C10 N1 C1 -152.0(4) . . . . ?
C15 C10 N1 C1 82.3(5) . . . . ?
C11 C10 N1 C3 28.9(6) . . . . ?
C15 C10 N1 C3 -96.8(5) . . . . ?
O2 C2 N2 C4 5.1(8) . . . . ?
C1 C2 N2 C4 -176.0(4) . . . . ?
O2 C2 N2 C3 -177.2(5) . . . . ?
C1 C2 N2 C3 1.7(5) . . . . ?
C9 C4 N2 C2 -69.8(6) . . . . ?
C5 C4 N2 C2 57.6(6) . . . . ?
C9 C4 N2 C3 112.7(5) . . . . ?
C5 C4 N2 C3 -120.0(5) . . . . ?
O3 C3 N2 C2 -119.8(4) . . . . ?
N1 C3 N2 C2 -0.3(5) . . . . ?
C16 C3 N2 C2 122.0(4) . . . . ?
O3 C3 N2 C4 58.0(5) . . . . ?
N1 C3 N2 C4 177.5(4) . . . . ?
C16 C3 N2 C4 -60.1(6) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O3 H3 O1 0.84 1.99 2.811(4) 167.2 3_756

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.076
_refine_diff_density_min         -0.835
_refine_diff_density_rms         0.084

_database_code_depnum_ccdc_archive 'CCDC 959743'
