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


data_global
_journal_name_full               'Chemical Science'
_journal_coden_cambridge         1475
_journal_year                    ?
_journal_volume                  ?
_journal_page_first              ?
_publ_contact_author_name        'Claudio Palomo'
_publ_contact_author_email       claudio.palomo@ehu.es
_publ_author_name                'Claudio Palomo'

data_ito7150
_database_code_depnum_ccdc_archive 'CCDC 871606'
#TrackingRef '- ito7150_ccdc.cif'

_audit_creation_date             2012-01-19T09:45:12-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
# CHEMICAL INFORMATION #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
?
;
_chemical_formula_moiety         '2(C25 H19 N O3), 3(C H2 Cl2)'
_chemical_formula_sum            'C53 H44 Cl6 N2 O6'
_chemical_formula_weight         1017.6
_chemical_compound_source        'synthesis as described'
_chemical_absolute_configuration ad

#----------------------------------------------------------------------------#
# UNIT CELL INFORMATION #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_Int_Tables_number      4
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   10.1490(1)
_cell_length_b                   11.5785(1)
_cell_length_c                   19.7361(1)
_cell_angle_alpha                90
_cell_angle_beta                 93.295(1)
_cell_angle_gamma                90
_cell_volume                     2315.36(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    35762
_cell_measurement_theta_min      3.82
_cell_measurement_theta_max      74.04
_cell_measurement_wavelength     1.54184

#----------------------------------------------------------------------------#
# CRYSTAL INFORMATION #
#----------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.11
_exptl_crystal_density_diffrn    1.46
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1052
_exptl_special_details           
;
?
;

#----------------------------------------------------------------------------#
# ABSORPTION CORRECTION #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    3.836
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.68621
_exptl_absorpt_correction_T_max  1

#----------------------------------------------------------------------------#
# DATA COLLECTION #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'Nova (Cu) X-ray micro-source'
_diffrn_radiation_monochromator  'Multilayer optics'
_diffrn_source_voltage           50
_diffrn_source_current           0.8
_diffrn_source_power             0.04
_diffrn_radiation_probe          x-ray
_diffrn_detector_area_resol_mean 5.2012
_diffrn_orient_matrix_ub_11      0.0611004
_diffrn_orient_matrix_ub_12      -0.0116679
_diffrn_orient_matrix_ub_13      -0.069338
_diffrn_orient_matrix_ub_21      -0.1386736
_diffrn_orient_matrix_ub_22      0.0066192
_diffrn_orient_matrix_ub_23      -0.0358508
_diffrn_orient_matrix_ub_31      0.0122766
_diffrn_orient_matrix_ub_32      0.1324013
_diffrn_orient_matrix_ub_33      -0.0043223
_diffrn_measurement_device_type  'Agilent SuperNova'
_diffrn_measurement_method       '\w scans'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Atlas
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_reflns_av_R_equivalents  0.0274
_diffrn_reflns_av_unetI/netI     0.0176
_diffrn_reflns_number            45653
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         4.36
_diffrn_reflns_theta_max         70
_diffrn_reflns_theta_full        70
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_reflns_number_total             8536
_reflns_number_gt                8368
_reflns_threshold_expression     >2sigma(I)
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
1 omega 14.00 49.00 1.0000 1.5000
omega____ theta____ kappa____ phi______ frames
- 40.7631 38.0000 120.0000 35

#__ type_ start__ end____ width___ exp.time_
2 omega 30.00 79.00 1.0000 1.5000
omega____ theta____ kappa____ phi______ frames
- 40.7631 77.0000 -150.0000 49

#__ type_ start__ end____ width___ exp.time_
3 omega 12.00 114.00 1.0000 1.5000
omega____ theta____ kappa____ phi______ frames
- 40.7631 57.0000 150.0000 102

#__ type_ start__ end____ width___ exp.time_
4 omega 78.00 104.00 1.0000 1.5000
omega____ theta____ kappa____ phi______ frames
- 40.7631 77.0000 -180.0000 26

#__ type_ start__ end____ width___ exp.time_
5 omega 7.00 48.00 1.0000 1.5000
omega____ theta____ kappa____ phi______ frames
- 40.7631 77.0000 -180.0000 41

#__ type_ start__ end____ width___ exp.time_
6 omega -28.00 64.00 1.0000 1.5000
omega____ theta____ kappa____ phi______ frames
- 40.7631 -57.0000 -120.0000 92

#__ type_ start__ end____ width___ exp.time_
7 omega 3.00 89.00 1.0000 1.5000
omega____ theta____ kappa____ phi______ frames
- 40.7631 -125.0000 60.0000 86

#__ type_ start__ end____ width___ exp.time_
8 omega -76.00 -50.00 1.0000 2.0000
omega____ theta____ kappa____ phi______ frames
- -83.0000 -76.0000 93.0000 26

#__ type_ start__ end____ width___ exp.time_
9 omega -77.00 -50.00 1.0000 2.0000
omega____ theta____ kappa____ phi______ frames
- -83.0000 -74.0000 108.0000 27

#__ type_ start__ end____ width___ exp.time_
10 omega -75.00 -49.00 1.0000 2.0000
omega____ theta____ kappa____ phi______ frames
- -83.0000 -77.0000 150.0000 26

#__ type_ start__ end____ width___ exp.time_
11 omega -78.00 -52.00 1.0000 2.0000
omega____ theta____ kappa____ phi______ frames
- -83.0000 -75.0000 171.0000 26

#__ type_ start__ end____ width___ exp.time_
12 omega -78.00 -52.00 1.0000 2.0000
omega____ theta____ kappa____ phi______ frames
- -83.0000 -75.0000 160.0000 26

#__ type_ start__ end____ width___ exp.time_
13 omega -75.00 -49.00 1.0000 2.0000
omega____ theta____ kappa____ phi______ frames
- -83.0000 -77.0000 -180.0000 26

#__ type_ start__ end____ width___ exp.time_
14 omega -75.00 -49.00 1.0000 2.0000
omega____ theta____ kappa____ phi______ frames
- -83.0000 -77.0000 -150.0000 26

#__ type_ start__ end____ width___ exp.time_
15 omega -76.00 -50.00 1.0000 2.0000
omega____ theta____ kappa____ phi______ frames
- -83.0000 -74.0000 123.0000 26

#__ type_ start__ end____ width___ exp.time_
16 omega -76.00 -50.00 1.0000 2.0000
omega____ theta____ kappa____ phi______ frames
- -83.0000 -72.0000 -141.0000 26

#__ type_ start__ end____ width___ exp.time_
17 omega -74.00 -49.00 1.0000 2.0000
omega____ theta____ kappa____ phi______ frames
- -83.0000 -77.0000 90.0000 25

#__ type_ start__ end____ width___ exp.time_
18 omega -77.00 -51.00 1.0000 2.0000
omega____ theta____ kappa____ phi______ frames
- -83.0000 -71.0000 -177.0000 26

#__ type_ start__ end____ width___ exp.time_
19 omega -78.00 -52.00 1.0000 2.0000
omega____ theta____ kappa____ phi______ frames
- -83.0000 -71.0000 178.0000 26

#__ type_ start__ end____ width___ exp.time_
20 omega -77.00 -51.00 1.0000 2.0000
omega____ theta____ kappa____ phi______ frames
- -83.0000 -69.0000 123.0000 26

#__ type_ start__ end____ width___ exp.time_
21 omega -77.00 -50.00 1.0000 2.0000
omega____ theta____ kappa____ phi______ frames
- -83.0000 -72.0000 67.0000 27

#__ type_ start__ end____ width___ exp.time_
22 omega -76.00 -50.00 1.0000 2.0000
omega____ theta____ kappa____ phi______ frames
- -83.0000 -76.0000 71.0000 26

#__ type_ start__ end____ width___ exp.time_
23 omega -75.00 -49.00 1.0000 2.0000
omega____ theta____ kappa____ phi______ frames
- -83.0000 -77.0000 120.0000 26

#__ type_ start__ end____ width___ exp.time_
24 omega -76.00 -50.00 1.0000 2.0000
omega____ theta____ kappa____ phi______ frames
- -83.0000 -75.0000 161.0000 26

#__ type_ start__ end____ width___ exp.time_
25 omega -79.00 -53.00 1.0000 2.0000
omega____ theta____ kappa____ phi______ frames
- -83.0000 -57.0000 65.0000 26

#__ type_ start__ end____ width___ exp.time_
26 omega 75.00 150.00 1.0000 2.0000
omega____ theta____ kappa____ phi______ frames
- 108.3609 77.0000 -180.0000 75

#__ type_ start__ end____ width___ exp.time_
27 omega 75.00 101.00 1.0000 2.0000
omega____ theta____ kappa____ phi______ frames
- 108.3609 77.0000 90.0000 26

#__ type_ start__ end____ width___ exp.time_
28 omega 75.00 158.00 1.0000 2.0000
omega____ theta____ kappa____ phi______ frames
- 108.3609 125.0000 -90.0000 83

#__ type_ start__ end____ width___ exp.time_
29 omega 75.00 101.00 1.0000 2.0000
omega____ theta____ kappa____ phi______ frames
- 108.3609 77.0000 -150.0000 26

#__ type_ start__ end____ width___ exp.time_
30 omega 75.00 101.00 1.0000 2.0000
omega____ theta____ kappa____ phi______ frames
- 108.3609 77.0000 120.0000 26

#__ type_ start__ end____ width___ exp.time_
31 omega 31.00 67.00 1.0000 2.0000
omega____ theta____ kappa____ phi______ frames
- 108.3609 -30.0000 0.0000 36

#__ type_ start__ end____ width___ exp.time_
32 omega 67.00 98.00 1.0000 2.0000
omega____ theta____ kappa____ phi______ frames
- 108.3609 -94.0000 150.0000 31

#__ type_ start__ end____ width___ exp.time_
33 omega 84.00 153.00 1.0000 2.0000
omega____ theta____ kappa____ phi______ frames
- 108.3609 61.0000 90.0000 69

#__ type_ start__ end____ width___ exp.time_
34 omega 75.00 132.00 1.0000 2.0000
omega____ theta____ kappa____ phi______ frames
- 108.3609 77.0000 150.0000 57

#__ type_ start__ end____ width___ exp.time_
35 omega 83.00 110.00 1.0000 2.0000
omega____ theta____ kappa____ phi______ frames
- 108.3609 61.0000 150.0000 27

#__ type_ start__ end____ width___ exp.time_
36 omega 30.00 69.00 1.0000 2.0000
omega____ theta____ kappa____ phi______ frames
- 108.3609 -30.0000 -60.0000 39

#__ type_ start__ end____ width___ exp.time_
37 omega 82.00 107.00 1.0000 2.0000
omega____ theta____ kappa____ phi______ frames
- 108.3609 45.0000 -150.0000 25

#__ type_ start__ end____ width___ exp.time_
38 omega 41.00 73.00 1.0000 2.0000
omega____ theta____ kappa____ phi______ frames
- 108.3609 -45.0000 -150.0000 32

#__ type_ start__ end____ width___ exp.time_
39 omega 83.00 110.00 1.0000 2.0000
omega____ theta____ kappa____ phi______ frames
- 108.3609 61.0000 120.0000 27

#__ type_ start__ end____ width___ exp.time_
40 omega 82.00 109.00 1.0000 2.0000
omega____ theta____ kappa____ phi______ frames
- 108.3609 61.0000 -150.0000 27

#__ type_ start__ end____ width___ exp.time_
41 omega 46.00 77.00 1.0000 2.0000
omega____ theta____ kappa____ phi______ frames
- 108.3609 -45.0000 60.0000 31

#__ type_ start__ end____ width___ exp.time_
42 omega 79.00 126.00 1.0000 2.0000
omega____ theta____ kappa____ phi______ frames
- 108.3609 61.0000 -120.0000 47

#__ type_ start__ end____ width___ exp.time_
43 omega 25.00 105.00 1.0000 2.0000
omega____ theta____ kappa____ phi______ frames
- 108.3609 -94.0000 -150.0000 80

#__ type_ start__ end____ width___ exp.time_
44 omega 76.00 144.00 1.0000 2.0000
omega____ theta____ kappa____ phi______ frames
- 108.3609 77.0000 60.0000 68

#__ type_ start__ end____ width___ exp.time_
45 omega -119.00 -7.00 1.0000 1.5000
omega____ theta____ kappa____ phi______ frames
- -40.7631 -77.0000 -90.0000 112

#__ type_ start__ end____ width___ exp.time_
46 omega -98.00 -2.00 1.0000 1.5000
omega____ theta____ kappa____ phi______ frames
- -40.7631 125.0000 -90.0000 96

#__ type_ start__ end____ width___ exp.time_
47 omega -98.00 -2.00 1.0000 1.5000
omega____ theta____ kappa____ phi______ frames
- -40.7631 125.0000 150.0000 96

#__ type_ start__ end____ width___ exp.time_
48 omega -114.00 -63.00 1.0000 1.5000
omega____ theta____ kappa____ phi______ frames
- -40.7631 -143.0000 179.0000 51

#__ type_ start__ end____ width___ exp.time_
49 omega -115.00 -11.00 1.0000 1.5000
omega____ theta____ kappa____ phi______ frames
- -40.7631 -57.0000 -30.0000 104

#__ type_ start__ end____ width___ exp.time_
50 omega 63.00 114.00 1.0000 1.5000
omega____ theta____ kappa____ phi______ frames
- 40.7631 143.0000 -179.0000 51

#__ type_ start__ end____ width___ exp.time_
51 omega 11.00 115.00 1.0000 1.5000
omega____ theta____ kappa____ phi______ frames
- 40.7631 57.0000 0.0000 104

#__ type_ start__ end____ width___ exp.time_
52 omega 7.00 119.00 1.0000 1.5000
omega____ theta____ kappa____ phi______ frames
- 40.7631 77.0000 90.0000 112

#__ type_ start__ end____ width___ exp.time_
53 omega 63.00 114.00 1.0000 1.5000
omega____ theta____ kappa____ phi______ frames
- 40.7631 143.0000 -125.0000 51

#__ type_ start__ end____ width___ exp.time_
54 omega -162.00 -91.00 1.0000 2.0000
omega____ theta____ kappa____ phi______ frames
- -83.0000 -77.0000 -90.0000 71

#__ type_ start__ end____ width___ exp.time_
55 omega -162.00 -49.00 1.0000 2.0000
omega____ theta____ kappa____ phi______ frames
- -83.0000 -77.0000 30.0000 113

#__ type_ start__ end____ width___ exp.time_
56 omega -162.00 -49.00 1.0000 2.0000
omega____ theta____ kappa____ phi______ frames
- -83.0000 -77.0000 -30.0000 113

#__ type_ start__ end____ width___ exp.time_
57 omega 30.00 69.00 1.0000 2.0000
omega____ theta____ kappa____ phi______ frames
- 108.3609 -30.0000 120.0000 39

#__ type_ start__ end____ width___ exp.time_
58 omega 81.00 158.00 1.0000 2.0000
omega____ theta____ kappa____ phi______ frames
- 108.3609 45.0000 -60.0000 77

#__ type_ start__ end____ width___ exp.time_
59 omega 30.00 69.00 1.0000 2.0000
omega____ theta____ kappa____ phi______ frames
- 108.3609 -30.0000 -180.0000 39

#__ type_ start__ end____ width___ exp.time_
60 omega 30.00 69.00 1.0000 2.0000
omega____ theta____ kappa____ phi______ frames
- 108.3609 -30.0000 30.0000 39

#__ type_ start__ end____ width___ exp.time_
61 omega 24.00 109.00 1.0000 2.0000
omega____ theta____ kappa____ phi______ frames
- 108.3609 -94.0000 -30.0000 85

#__ type_ start__ end____ width___ exp.time_
62 omega 78.00 158.00 1.0000 2.0000
omega____ theta____ kappa____ phi______ frames
- 108.3609 30.0000 30.0000 80

#__ type_ start__ end____ width___ exp.time_
63 omega 30.00 69.00 1.0000 2.0000
omega____ theta____ kappa____ phi______ frames
- 108.3609 -30.0000 -90.0000 39

#__ type_ start__ end____ width___ exp.time_
64 omega 24.00 109.00 1.0000 2.0000
omega____ theta____ kappa____ phi______ frames
- 108.3609 -94.0000 30.0000 85

#__ type_ start__ end____ width___ exp.time_
65 omega 64.00 101.00 1.0000 2.0000
omega____ theta____ kappa____ phi______ frames
- 108.3609 -94.0000 -90.0000 37

#__ type_ start__ end____ width___ exp.time_
66 omega 91.00 118.00 1.0000 2.0000
omega____ theta____ kappa____ phi______ frames
- 108.3609 -125.0000 120.0000 27

;

#----------------------------------------------------------------------------#
# COMPUTER PROGRAMS USED #
#----------------------------------------------------------------------------#

_computing_data_collection       'CrysAlis Pro (Oxford Diffraction Ltd., 2011)'
_computing_cell_refinement       'CrysAlis Pro (Oxford Diffraction Ltd., 2011)'
_computing_data_reduction        'CrysAlis Pro (Oxford Diffraction Ltd., 2011)'
_computing_structure_solution    'SIR92 (Altomare et al, 1993)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Diamond v.3.2f (Crystal Impact GbR, 2008)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_publ_section_references         
;
Altomare, A., Cascarano, G., Giacovazzo, C. & Guagliardi, A. (1993)
<i>J. Appl. Cryst.</i> <b>26</b>, 343--350.

Branderburg, K. (2010), <i>Diamond</i>, Crystal Impact GbR, Bonn, Germany

Oxford Diffraction (2010). <i>CrysAlisPro</i>. Oxford Diffraction Ltd,
Abingdon, Oxfordshire, England.

Farrugia, L. J. (1999). <i>J. Appl. Cryst.</i> <b>32</b>, 837--838.

Sheldrick, G. M. (2008). <i>Acta Cryst.</i> A<b>64</b>, 112--122.
;

#----------------------------------------------------------------------------#
# STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap

#----------------------------------------------------------------------------#
# REFINEMENT INFORMATION #
#----------------------------------------------------------------------------#

_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^)+(0.0577P)^2^+0.9962P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         8536
_refine_ls_number_parameters     604
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0314
_refine_ls_R_factor_gt           0.0302
_refine_ls_wR_factor_ref         0.0816
_refine_ls_wR_factor_gt          0.0805
_refine_ls_goodness_of_fit_ref   0.976
_refine_ls_restrained_S_all      0.976
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_abs_structure_details 
;
The Friedel pair coverage of the experiment is almost complete (94%).
Analysis of the absolute structure using likelihood methods
(Hooft, Straver & Spek, 2008) was performed using PLATON (Spek, 2011).
The results indicated that the absolute structure had been correctly
assigned. The method calculated that the probability that the structure
is inverted is smaller than 10-99. The absolute structure parameter y
(Hooft, Straver & Spek, 2008) was calculated using PLATON (Spek,
2010). The resulting value was y=-0.001(1), which together with Flack parameter
value, indicate that the absolute structure has sureley been determined
correctly.

Flack, H. D. (1983), Acta Cryst. A39, 876-881
Flack & G. Bernardinelli, Acta Cryst. 1999, A55, 908-915;
H. D. Flack & G. Bernardinelli, J. Appl. Cryst. 2000, 33, 1143-1148.

R. W. W. Hooft, L. H. Straver & A. L. Spek, J. Appl. Cryst. 2008, 41, 96-103
A. L. Spek (2010) PLATON, Utrecht, The Netherlands;
A. L. Spek, J. Appl. Cryst. 2003, 36, 7-13
A. L. Thompson & D. J. Watkin, Tetrahedron: Asymmetry 2009, 20, 712--717

;
_refine_ls_abs_structure_Flack   0.008(7)
_refine_diff_density_max         0.269
_refine_diff_density_min         -0.424
_refine_diff_density_rms         0.045

#----------------------------------------------------------------------------#
# ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
Cl5D Cl 0.42221(5) 0.21213(5) 0.45559(3) 0.02712(12) Uani 1 1 d . . .
Cl3D Cl 1.04308(5) 0.10252(4) 0.47965(2) 0.02618(12) Uani 1 1 d . . .
Cl6D Cl 0.54150(6) -0.01487(5) 0.47831(3) 0.03043(13) Uani 1 1 d . . .
Cl4D Cl 0.92590(5) -0.12498(4) 0.45313(2) 0.02217(11) Uani 1 1 d . . .
Cl1D Cl 0.84211(5) 0.35667(6) 0.03454(3) 0.03399(13) Uani 1 1 d . . .
Cl2D Cl 0.65397(5) 0.24719(5) -0.06309(3) 0.02795(12) Uani 1 1 d . . .
O3 O -0.12898(15) 1.07400(15) 0.12034(8) 0.0258(3) Uani 1 1 d . . .
O3I O 0.37192(15) 0.01977(15) 0.12066(8) 0.0246(3) Uani 1 1 d . . .
O2 O 0.16999(14) 0.97581(13) 0.33697(7) 0.0205(3) Uani 1 1 d . . .
O2I O 0.68800(14) 0.11545(13) 0.33235(7) 0.0200(3) Uani 1 1 d . . .
O1I O 0.76615(13) 0.25745(13) 0.39815(7) 0.0190(3) Uani 1 1 d . . .
O1 O 0.25207(14) 0.83219(13) 0.40027(7) 0.0198(3) Uani 1 1 d . . .
C22 C -0.0093(2) 0.6526(2) 0.09155(10) 0.0209(4) Uani 1 1 d . . .
H22 H 0.0833 0.6402 0.0922 0.025 Uiso 1 1 calc R . .
C8 C -0.06140(18) 0.88067(18) 0.25797(9) 0.0153(4) Uani 1 1 d . . .
H8 H -0.0959 0.8598 0.3 0.018 Uiso 1 1 calc R . .
C7I C 0.55896(18) 0.12520(18) 0.15973(10) 0.0156(4) Uani 1 1 d . . .
H7I H 0.6133 0.0905 0.1278 0.019 Uiso 1 1 calc R . .
C6I C 0.42126(19) 0.08655(18) 0.16283(10) 0.0164(4) Uani 1 1 d . . .
C7 C -0.12242(19) 0.96308(18) 0.22075(10) 0.0175(4) Uani 1 1 d . . .
H7 H -0.202 0.9955 0.2353 0.021 Uiso 1 1 calc R . .
C17I C 0.7154(2) 0.58482(19) 0.37814(10) 0.0188(4) Uani 1 1 d . . .
H17A H 0.6739 0.5886 0.4223 0.023 Uiso 1 1 calc R . .
H17B H 0.8036 0.6211 0.3841 0.023 Uiso 1 1 calc R . .
C5 C 0.06297(19) 0.96190(18) 0.14234(9) 0.0166(4) Uani 1 1 d . . .
H5 H 0.1055 0.9934 0.1049 0.02 Uiso 1 1 calc R . .
C4I C 0.39836(18) 0.21300(18) 0.26042(9) 0.0153(4) Uani 1 1 d . . .
H4I H 0.3499 0.2367 0.2978 0.018 Uiso 1 1 calc R . .
C22I C 0.3093(2) 0.40073(19) 0.13936(11) 0.0207(4) Uani 1 1 d . . .
H22I H 0.2533 0.3824 0.1748 0.025 Uiso 1 1 calc R . .
C5I C 0.34888(18) 0.13017(19) 0.22039(10) 0.0173(4) Uani 1 1 d . . .
H5I H 0.2652 0.0981 0.2288 0.021 Uiso 1 1 calc R . .
C1I C 0.68424(18) 0.21752(19) 0.34666(9) 0.0162(4) Uani 1 1 d . . .
C14 C 0.0309(2) 0.25331(19) 0.28367(11) 0.0228(4) Uani 1 1 d . . .
H14 H 0.0211 0.1727 0.2906 0.027 Uiso 1 1 calc R . .
C1 C 0.18957(17) 0.8722(2) 0.34227(9) 0.0169(4) Uani 1 1 d . . .
C12 C -0.0072(2) 0.42146(19) 0.21469(11) 0.0184(4) Uani 1 1 d . . .
H12 H -0.0448 0.456 0.1744 0.022 Uiso 1 1 calc R . .
C25I C 0.4721(2) 0.4548(2) 0.03497(10) 0.0242(5) Uani 1 1 d . . .
H25I H 0.5276 0.4735 -0.0006 0.029 Uiso 1 1 calc R . .
C21 C -0.06811(19) 0.67963(17) 0.15148(10) 0.0148(4) Uani 1 1 d . . .
C6 C -0.0685(2) 1.00443(18) 0.15769(10) 0.0184(4) Uani 1 1 d . . .
C16I C 0.63164(19) 0.65367(19) 0.32582(10) 0.0160(4) Uani 1 1 d . . .
C4 C 0.12360(18) 0.88011(17) 0.17993(9) 0.0153(4) Uani 1 1 d . . .
H4 H 0.2113 0.8594 0.1706 0.018 Uiso 1 1 calc R . .
C13I C 0.48965(19) 0.79049(19) 0.22960(10) 0.0178(4) Uani 1 1 d . . .
H13I H 0.4438 0.837 0.1963 0.021 Uiso 1 1 calc R . .
C21I C 0.44479(19) 0.41518(17) 0.15374(9) 0.0145(4) Uani 1 1 d . . .
C26 C -0.20387(19) 0.69763(18) 0.14989(10) 0.0190(4) Uani 1 1 d . . .
H26 H -0.2454 0.7165 0.1904 0.023 Uiso 1 1 calc R . .
C17 C 0.1957(2) 0.50530(19) 0.37864(10) 0.0189(4) Uani 1 1 d . . .
H17C H 0.2909 0.4915 0.3734 0.023 Uiso 1 1 calc R . .
H17D H 0.174 0.4758 0.4237 0.023 Uiso 1 1 calc R . .
C11 C 0.06137(18) 0.49056(18) 0.26338(10) 0.0154(4) Uani 1 1 d . . .
C3I C 0.52809(18) 0.27162(17) 0.24953(9) 0.0141(4) Uani 1 1 d . . .
C9I C 0.50355(17) 0.39729(17) 0.22382(9) 0.0131(4) Uani 1 1 d . . .
C19I C 0.7786(2) 0.37932(19) 0.41645(10) 0.0188(4) Uani 1 1 d . . .
H19A H 0.8721 0.3966 0.4296 0.023 Uiso 1 1 calc R . .
H19B H 0.7261 0.3949 0.4562 0.023 Uiso 1 1 calc R . .
C9 C 0.01858(18) 0.69456(17) 0.21414(9) 0.0138(4) Uani 1 1 d . . .
C24I C 0.3375(2) 0.4393(2) 0.02115(11) 0.0274(5) Uani 1 1 d . . .
H24I H 0.301 0.4465 -0.0241 0.033 Uiso 1 1 calc R . .
C8I C 0.60925(18) 0.20760(18) 0.20055(9) 0.0155(4) Uani 1 1 d . . .
H8I H 0.7 0.2266 0.1986 0.019 Uiso 1 1 calc R . .
C15 C 0.0972(2) 0.32052(19) 0.33313(11) 0.0220(4) Uani 1 1 d . . .
H15 H 0.1306 0.2853 0.3741 0.026 Uiso 1 1 calc R . .
C10I C 0.54531(17) 0.47417(18) 0.27099(9) 0.0133(4) Uani 1 1 d . . .
C26I C 0.5251(2) 0.44297(19) 0.10113(10) 0.0198(4) Uani 1 1 d . . .
H26I H 0.6171 0.4539 0.1106 0.024 Uiso 1 1 calc R . .
C18 C 0.16881(18) 0.63543(18) 0.37555(9) 0.0163(4) Uani 1 1 d . . .
H18 H 0.078 0.6516 0.3904 0.02 Uiso 1 1 calc R . .
C23 C -0.0843(2) 0.6435(2) 0.03099(11) 0.0268(5) Uani 1 1 d . . .
H23 H -0.0431 0.6255 -0.0097 0.032 Uiso 1 1 calc R . .
N2 N 0.15297(15) 0.79359(15) 0.29463(8) 0.0147(3) Uani 1 1 d . . .
C16 C 0.1157(2) 0.43854(19) 0.32364(10) 0.0172(4) Uani 1 1 d . . .
C19 C 0.2685(2) 0.70886(19) 0.41631(10) 0.0208(4) Uani 1 1 d . . .
H19C H 0.2577 0.6967 0.4653 0.025 Uiso 1 1 calc R . .
H19D H 0.3588 0.6843 0.4064 0.025 Uiso 1 1 calc R . .
C10 C 0.07837(18) 0.61587(18) 0.25497(9) 0.0142(4) Uani 1 1 d . . .
N2I N 0.60275(16) 0.29481(15) 0.31433(8) 0.0150(3) Uani 1 1 d . . .
C24 C -0.2198(2) 0.6608(2) 0.02982(11) 0.0266(5) Uani 1 1 d . . .
H24 H -0.2717 0.654 -0.0116 0.032 Uiso 1 1 calc R . .
C12I C 0.48338(18) 0.67118(19) 0.22492(10) 0.0159(4) Uani 1 1 d . . .
H12I H 0.4316 0.6364 0.1889 0.019 Uiso 1 1 calc R . .
C13 C -0.0208(2) 0.3037(2) 0.22437(11) 0.0212(4) Uani 1 1 d . . .
H13 H -0.0654 0.2577 0.1904 0.025 Uiso 1 1 calc R . .
C15I C 0.63295(19) 0.77415(18) 0.32993(10) 0.0182(4) Uani 1 1 d . . .
H15I H 0.6833 0.8102 0.366 0.022 Uiso 1 1 calc R . .
C25 C -0.2787(2) 0.6878(2) 0.08874(11) 0.0252(5) Uani 1 1 d . . .
H25 H -0.3714 0.6999 0.0878 0.03 Uiso 1 1 calc R . .
C11I C 0.55259(18) 0.60113(18) 0.27277(9) 0.0134(4) Uani 1 1 d . . .
C23I C 0.2567(2) 0.4133(2) 0.07301(12) 0.0256(5) Uani 1 1 d . . .
H23I H 0.1645 0.4039 0.0634 0.031 Uiso 1 1 calc R . .
C20I C 0.59710(18) 0.41465(17) 0.33417(9) 0.0138(4) Uani 1 1 d . . .
H20I H 0.5338 0.4243 0.3707 0.017 Uiso 1 1 calc R . .
C14I C 0.56311(19) 0.84225(19) 0.28300(11) 0.0199(4) Uani 1 1 d . . .
H14I H 0.5652 0.924 0.2872 0.024 Uiso 1 1 calc R . .
C3 C 0.05943(18) 0.81958(17) 0.23622(9) 0.0139(4) Uani 1 1 d . . .
C18I C 0.73205(18) 0.45823(18) 0.35857(9) 0.0154(4) Uani 1 1 d . . .
H18I H 0.7938 0.4524 0.321 0.018 Uiso 1 1 calc R . .
C20 C 0.17815(18) 0.67128(17) 0.30277(9) 0.0144(4) Uani 1 1 d . . .
H20 H 0.2686 0.6534 0.2881 0.017 Uiso 1 1 calc R . .
C2D C 0.9307(2) 0.0219(2) 0.42667(11) 0.0226(4) Uani 1 1 d . . .
H2DA H 0.9574 0.0256 0.3793 0.027 Uiso 1 1 calc R . .
H2DB H 0.8414 0.056 0.4281 0.027 Uiso 1 1 calc R . .
C3D C 0.4319(2) 0.0682(2) 0.42506(11) 0.0232(4) Uani 1 1 d . . .
H3DA H 0.3431 0.0326 0.4234 0.028 Uiso 1 1 calc R . .
H3DB H 0.4629 0.069 0.3784 0.028 Uiso 1 1 calc R . .
C1D C 0.7339(2) 0.2389(2) 0.01846(11) 0.0282(5) Uani 1 1 d . . .
H1DA H 0.7845 0.1659 0.0225 0.034 Uiso 1 1 calc R . .
H1DB H 0.6668 0.2379 0.053 0.034 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
Cl5D 0.0373(3) 0.0198(3) 0.0243(2) 0.00011(19) 0.0024(2) -0.0017(2)
Cl3D 0.0376(3) 0.0205(3) 0.0199(2) -0.00269(19) -0.00258(19) -0.0044(2)
Cl6D 0.0389(3) 0.0261(3) 0.0257(3) 0.0039(2) -0.0039(2) 0.0036(2)
Cl4D 0.0277(2) 0.0184(3) 0.0200(2) 0.00044(18) -0.00297(18) -0.00094(19)
Cl1D 0.0317(3) 0.0360(3) 0.0340(3) -0.0072(2) -0.0001(2) -0.0059(2)
Cl2D 0.0271(2) 0.0322(3) 0.0241(2) 0.0043(2) -0.00266(19) -0.0025(2)
O3 0.0251(7) 0.0254(9) 0.0263(8) 0.0092(7) -0.0032(6) 0.0054(6)
O3I 0.0267(8) 0.0250(9) 0.0220(7) -0.0069(6) 0.0006(6) -0.0076(6)
O2 0.0243(7) 0.0159(8) 0.0208(7) -0.0009(6) -0.0027(6) -0.0035(6)
O2I 0.0241(7) 0.0158(8) 0.0196(7) 0.0008(6) -0.0029(6) 0.0028(6)
O1I 0.0214(7) 0.0181(8) 0.0167(7) 0.0008(6) -0.0058(5) 0.0021(6)
O1 0.0245(7) 0.0187(8) 0.0153(7) 0.0006(5) -0.0066(5) -0.0021(6)
C22 0.0200(9) 0.0223(12) 0.0205(10) -0.0041(8) 0.0013(8) -0.0039(8)
C8 0.0164(9) 0.0168(10) 0.0126(8) -0.0038(7) 0.0015(7) -0.0025(8)
C7I 0.0168(9) 0.0163(10) 0.0138(9) 0.0010(7) 0.0024(7) 0.0031(7)
C6I 0.0216(9) 0.0123(10) 0.0152(9) 0.0018(7) -0.0004(7) 0.0002(8)
C7 0.0152(9) 0.0159(10) 0.0213(10) -0.0038(8) 0.0008(7) 0.0003(8)
C17I 0.0198(9) 0.0194(11) 0.0167(9) -0.0032(8) -0.0032(7) -0.0013(8)
C5 0.0189(9) 0.0173(10) 0.0133(9) 0.0017(7) -0.0010(7) -0.0031(8)
C4I 0.0159(8) 0.0169(10) 0.0131(8) 0.0015(7) 0.0010(7) 0.0010(8)
C22I 0.0199(10) 0.0209(12) 0.0210(10) -0.0006(8) -0.0019(8) 0.0017(8)
C5I 0.0140(8) 0.0191(10) 0.0188(9) 0.0027(8) 0.0013(7) -0.0018(7)
C1I 0.0174(9) 0.0182(11) 0.0129(9) 0.0022(8) 0.0009(7) -0.0002(8)
C14 0.0238(10) 0.0114(10) 0.0339(11) -0.0004(9) 0.0081(8) -0.0015(8)
C1 0.0123(8) 0.0219(12) 0.0165(9) -0.0004(8) -0.0002(7) -0.0027(8)
C12 0.0170(9) 0.0168(11) 0.0214(10) -0.0016(8) 0.0028(8) 0.0004(8)
C25I 0.0375(12) 0.0201(11) 0.0151(10) 0.0020(8) 0.0026(8) 0.0042(9)
C21 0.0187(9) 0.0120(10) 0.0136(9) 0.0013(7) -0.0010(7) -0.0030(7)
C6 0.0193(9) 0.0158(11) 0.0194(10) -0.0014(8) -0.0046(8) -0.0011(8)
C16I 0.0154(9) 0.0194(11) 0.0132(9) -0.0027(8) 0.0020(7) -0.0018(8)
C4 0.0138(8) 0.0168(10) 0.0152(9) -0.0027(7) 0.0005(7) -0.0031(7)
C13I 0.0160(9) 0.0171(11) 0.0205(10) 0.0043(8) 0.0017(7) 0.0033(8)
C21I 0.0176(9) 0.0115(10) 0.0140(9) -0.0022(7) -0.0013(7) 0.0016(7)
C26 0.0176(9) 0.0189(11) 0.0201(10) -0.0002(8) -0.0019(7) -0.0016(8)
C17 0.0222(10) 0.0178(11) 0.0165(9) 0.0031(8) -0.0024(8) 0.0022(8)
C11 0.0114(8) 0.0172(11) 0.0180(9) 0.0006(8) 0.0038(7) 0.0017(7)
C3I 0.0144(8) 0.0148(10) 0.0127(9) -0.0014(7) -0.0024(7) 0.0002(7)
C9I 0.0098(8) 0.0155(10) 0.0139(9) 0.0011(7) 0.0010(7) 0.0003(7)
C19I 0.0218(9) 0.0175(11) 0.0164(9) -0.0025(8) -0.0056(7) 0.0010(8)
C9 0.0132(8) 0.0140(10) 0.0145(9) -0.0019(7) 0.0012(7) -0.0009(7)
C24I 0.0428(13) 0.0204(12) 0.0174(10) -0.0009(8) -0.0110(9) 0.0027(9)
C8I 0.0127(8) 0.0171(10) 0.0167(9) 0.0024(7) 0.0003(7) 0.0019(7)
C15 0.0213(10) 0.0216(12) 0.0235(10) 0.0062(8) 0.0061(8) 0.0040(8)
C10I 0.0107(8) 0.0154(10) 0.0139(9) 0.0013(7) 0.0023(7) 0.0016(7)
C26I 0.0217(10) 0.0194(11) 0.0185(10) 0.0015(8) 0.0021(8) 0.0006(8)
C18 0.0163(9) 0.0184(10) 0.0142(9) 0.0016(7) 0.0002(7) 0.0018(7)
C23 0.0330(12) 0.0311(13) 0.0163(10) -0.0045(9) 0.0003(9) -0.0101(10)
N2 0.0170(8) 0.0136(8) 0.0130(7) 0.0005(6) -0.0034(6) -0.0007(6)
C16 0.0156(9) 0.0173(11) 0.0190(10) 0.0002(8) 0.0046(7) 0.0014(7)
C19 0.0245(10) 0.0214(11) 0.0159(9) 0.0019(8) -0.0048(7) 0.0021(9)
C10 0.0140(8) 0.0168(10) 0.0118(8) -0.0015(7) 0.0017(7) -0.0007(7)
N2I 0.0169(8) 0.0143(8) 0.0134(8) -0.0005(6) -0.0026(6) 0.0003(6)
C24 0.0326(11) 0.0246(12) 0.0209(10) 0.0011(9) -0.0117(9) -0.0072(9)
C12I 0.0121(8) 0.0193(11) 0.0160(9) -0.0015(8) -0.0012(7) 0.0000(7)
C13 0.0150(9) 0.0194(11) 0.0296(11) -0.0030(9) 0.0038(8) -0.0021(8)
C15I 0.0182(9) 0.0175(11) 0.0188(9) -0.0045(8) 0.0015(7) -0.0035(8)
C25 0.0210(10) 0.0246(12) 0.0288(11) 0.0004(9) -0.0084(8) -0.0015(8)
C11I 0.0134(8) 0.0142(10) 0.0127(9) -0.0004(7) 0.0024(7) 0.0010(7)
C23I 0.0231(10) 0.0229(12) 0.0290(11) -0.0002(9) -0.0138(9) -0.0001(9)
C20I 0.0149(9) 0.0143(9) 0.0121(8) -0.0006(7) -0.0008(7) -0.0001(7)
C14I 0.0179(9) 0.0152(11) 0.0269(10) -0.0033(8) 0.0045(8) -0.0006(7)
C3 0.0140(8) 0.0153(10) 0.0120(8) 0.0000(7) -0.0035(7) -0.0004(7)
C18I 0.0155(9) 0.0178(10) 0.0125(8) -0.0005(7) -0.0015(7) -0.0008(8)
C20 0.0136(8) 0.0156(10) 0.0140(9) -0.0002(7) 0.0000(7) 0.0012(7)
C2D 0.0286(11) 0.0181(11) 0.0202(10) 0.0017(8) -0.0064(8) 0.0018(9)
C3D 0.0278(11) 0.0210(11) 0.0203(10) -0.0015(9) -0.0040(8) -0.0038(9)
C1D 0.0358(12) 0.0281(13) 0.0205(10) 0.0049(9) -0.0016(8) -0.0034(10)

#----------------------------------------------------------------------------#
# MOLECULAR GEOMETRY #
#----------------------------------------------------------------------------#

_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
Cl5D C3D 1.777(2) . ?
Cl3D C2D 1.769(2) . ?
Cl6D C3D 1.770(2) . ?
Cl4D C2D 1.780(2) . ?
Cl1D C1D 1.768(2) . ?
Cl2D C1D 1.763(2) . ?
O3 C6 1.232(3) . ?
O3I C6I 1.222(3) . ?
O2 C1 1.220(3) . ?
O2I C1I 1.216(3) . ?
O1I C1I 1.357(2) . ?
O1I C19I 1.460(3) . ?
O1 C1 1.358(2) . ?
O1 C19 1.470(3) . ?
C22 C23 1.383(3) . ?
C22 C21 1.391(3) . ?
C22 H22 0.95 . ?
C8 C7 1.335(3) . ?
C8 C3 1.500(3) . ?
C8 H8 0.95 . ?
C7I C8I 1.331(3) . ?
C7I C6I 1.472(3) . ?
C7I H7I 0.95 . ?
C6I C5I 1.477(3) . ?
C7 C6 1.468(3) . ?
C7 H7 0.95 . ?
C17I C16I 1.524(3) . ?
C17I C18I 1.528(3) . ?
C17I H17A 0.99 . ?
C17I H17B 0.99 . ?
C5 C4 1.332(3) . ?
C5 C6 1.470(3) . ?
C5 H5 0.95 . ?
C4I C5I 1.323(3) . ?
C4I C3I 1.508(3) . ?
C4I H4I 0.95 . ?
C22I C23I 1.393(3) . ?
C22I C21I 1.398(3) . ?
C22I H22I 0.95 . ?
C5I H5I 0.95 . ?
C1I N2I 1.353(3) . ?
C14 C13 1.384(3) . ?
C14 C15 1.391(3) . ?
C14 H14 0.95 . ?
C1 N2 1.345(3) . ?
C12 C13 1.385(3) . ?
C12 C11 1.404(3) . ?
C12 H12 0.95 . ?
C25I C26I 1.390(3) . ?
C25I C24I 1.389(3) . ?
C25I H25I 0.95 . ?
C21 C26 1.392(3) . ?
C21 C9 1.486(3) . ?
C16I C15I 1.397(3) . ?
C16I C11I 1.419(3) . ?
C4 C3 1.494(3) . ?
C4 H4 0.95 . ?
C13I C12I 1.386(3) . ?
C13I C14I 1.391(3) . ?
C13I H13I 0.95 . ?
C21I C26I 1.394(3) . ?
C21I C9I 1.489(3) . ?
C26 C25 1.393(3) . ?
C26 H26 0.95 . ?
C17 C16 1.528(3) . ?
C17 C18 1.532(3) . ?
C17 H17C 0.99 . ?
C17 H17D 0.99 . ?
C11 C16 1.416(3) . ?
C11 C10 1.472(3) . ?
C3I N2I 1.473(2) . ?
C3I C8I 1.501(3) . ?
C3I C9I 1.556(3) . ?
C9I C10I 1.339(3) . ?
C19I C18I 1.517(3) . ?
C19I H19A 0.99 . ?
C19I H19B 0.99 . ?
C9 C10 1.338(3) . ?
C9 C3 1.561(3) . ?
C24I C23I 1.381(3) . ?
C24I H24I 0.95 . ?
C8I H8I 0.95 . ?
C15 C16 1.393(3) . ?
C15 H15 0.95 . ?
C10I C11I 1.472(3) . ?
C10I C20I 1.494(3) . ?
C26I H26I 0.95 . ?
C18 C20 1.503(3) . ?
C18 C19 1.517(3) . ?
C18 H18 1 . ?
C23 C24 1.389(3) . ?
C23 H23 0.95 . ?
N2 C20 1.446(3) . ?
N2 C3 1.481(2) . ?
C19 H19C 0.99 . ?
C19 H19D 0.99 . ?
C10 C20 1.489(3) . ?
N2I C20I 1.444(3) . ?
C24 C25 1.374(3) . ?
C24 H24 0.95 . ?
C12I C11I 1.402(3) . ?
C12I H12I 0.95 . ?
C13 H13 0.95 . ?
C15I C14I 1.381(3) . ?
C15I H15I 0.95 . ?
C25 H25 0.95 . ?
C23I H23I 0.95 . ?
C20I C18I 1.512(2) . ?
C20I H20I 1 . ?
C14I H14I 0.95 . ?
C18I H18I 1 . ?
C20 H20 1 . ?
C2D H2DA 0.99 . ?
C2D H2DB 0.99 . ?
C3D H3DA 0.99 . ?
C3D H3DB 0.99 . ?
C1D H1DA 0.99 . ?
C1D H1DB 0.99 . ?

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
C1I O1I C19I 123.73(16) . . ?
C1 O1 C19 123.68(16) . . ?
C23 C22 C21 120.70(19) . . ?
C23 C22 H22 119.7 . . ?
C21 C22 H22 119.7 . . ?
C7 C8 C3 122.74(17) . . ?
C7 C8 H8 118.6 . . ?
C3 C8 H8 118.6 . . ?
C8I C7I C6I 121.65(17) . . ?
C8I C7I H7I 119.2 . . ?
C6I C7I H7I 119.2 . . ?
O3I C6I C7I 121.13(18) . . ?
O3I C6I C5I 122.53(18) . . ?
C7I C6I C5I 116.31(17) . . ?
C8 C7 C6 121.06(18) . . ?
C8 C7 H7 119.5 . . ?
C6 C7 H7 119.5 . . ?
C16I C17I C18I 113.33(16) . . ?
C16I C17I H17A 108.9 . . ?
C18I C17I H17A 108.9 . . ?
C16I C17I H17B 108.9 . . ?
C18I C17I H17B 108.9 . . ?
H17A C17I H17B 107.7 . . ?
C4 C5 C6 121.27(18) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 H5 119.4 . . ?
C5I C4I C3I 123.09(17) . . ?
C5I C4I H4I 118.5 . . ?
C3I C4I H4I 118.5 . . ?
C23I C22I C21I 119.9(2) . . ?
C23I C22I H22I 120.1 . . ?
C21I C22I H22I 120.1 . . ?
C4I C5I C6I 121.25(17) . . ?
C4I C5I H5I 119.4 . . ?
C6I C5I H5I 119.4 . . ?
O2I C1I N2I 124.02(18) . . ?
O2I C1I O1I 118.63(18) . . ?
N2I C1I O1I 117.35(19) . . ?
C13 C14 C15 120.2(2) . . ?
C13 C14 H14 119.9 . . ?
C15 C14 H14 119.9 . . ?
O2 C1 N2 124.63(18) . . ?
O2 C1 O1 118.27(18) . . ?
N2 C1 O1 117.10(19) . . ?
C13 C12 C11 121.1(2) . . ?
C13 C12 H12 119.5 . . ?
C11 C12 H12 119.5 . . ?
C26I C25I C24I 119.7(2) . . ?
C26I C25I H25I 120.2 . . ?
C24I C25I H25I 120.2 . . ?
C22 C21 C26 119.14(18) . . ?
C22 C21 C9 118.14(17) . . ?
C26 C21 C9 122.63(17) . . ?
O3 C6 C7 121.57(19) . . ?
O3 C6 C5 121.51(19) . . ?
C7 C6 C5 116.89(18) . . ?
C15I C16I C11I 118.29(19) . . ?
C15I C16I C17I 118.68(18) . . ?
C11I C16I C17I 123.04(19) . . ?
C5 C4 C3 122.73(17) . . ?
C5 C4 H4 118.6 . . ?
C3 C4 H4 118.6 . . ?
C12I C13I C14I 120.0(2) . . ?
C12I C13I H13I 120 . . ?
C14I C13I H13I 120 . . ?
C26I C21I C22I 119.14(18) . . ?
C26I C21I C9I 120.25(17) . . ?
C22I C21I C9I 120.57(17) . . ?
C25 C26 C21 119.81(19) . . ?
C25 C26 H26 120.1 . . ?
C21 C26 H26 120.1 . . ?
C16 C17 C18 112.51(16) . . ?
C16 C17 H17C 109.1 . . ?
C18 C17 H17C 109.1 . . ?
C16 C17 H17D 109.1 . . ?
C18 C17 H17D 109.1 . . ?
H17C C17 H17D 107.8 . . ?
C12 C11 C16 119.08(19) . . ?
C12 C11 C10 122.78(18) . . ?
C16 C11 C10 118.14(18) . . ?
N2I C3I C8I 112.03(15) . . ?
N2I C3I C4I 111.61(15) . . ?
C8I C3I C4I 112.67(16) . . ?
N2I C3I C9I 100.22(15) . . ?
C8I C3I C9I 109.58(15) . . ?
C4I C3I C9I 110.04(15) . . ?
C10I C9I C21I 130.33(18) . . ?
C10I C9I C3I 110.88(16) . . ?
C21I C9I C3I 118.75(16) . . ?
O1I C19I C18I 112.14(16) . . ?
O1I C19I H19A 109.2 . . ?
C18I C19I H19A 109.2 . . ?
O1I C19I H19B 109.2 . . ?
C18I C19I H19B 109.2 . . ?
H19A C19I H19B 107.9 . . ?
C10 C9 C21 130.39(18) . . ?
C10 C9 C3 111.05(16) . . ?
C21 C9 C3 118.38(16) . . ?
C23I C24I C25I 120.12(19) . . ?
C23I C24I H24I 119.9 . . ?
C25I C24I H24I 119.9 . . ?
C7I C8I C3I 122.55(17) . . ?
C7I C8I H8I 118.7 . . ?
C3I C8I H8I 118.7 . . ?
C14 C15 C16 121.2(2) . . ?
C14 C15 H15 119.4 . . ?
C16 C15 H15 119.4 . . ?
C9I C10I C11I 133.93(18) . . ?
C9I C10I C20I 110.84(17) . . ?
C11I C10I C20I 115.22(16) . . ?
C25I C26I C21I 120.7(2) . . ?
C25I C26I H26I 119.6 . . ?
C21I C26I H26I 119.6 . . ?
C20 C18 C19 105.98(16) . . ?
C20 C18 C17 106.78(16) . . ?
C19 C18 C17 114.72(16) . . ?
C20 C18 H18 109.7 . . ?
C19 C18 H18 109.7 . . ?
C17 C18 H18 109.7 . . ?
C22 C23 C24 119.9(2) . . ?
C22 C23 H23 120.1 . . ?
C24 C23 H23 120.1 . . ?
C1 N2 C20 123.00(16) . . ?
C1 N2 C3 123.05(17) . . ?
C20 N2 C3 112.74(15) . . ?
C15 C16 C11 118.8(2) . . ?
C15 C16 C17 118.08(19) . . ?
C11 C16 C17 123.15(19) . . ?
O1 C19 C18 111.49(16) . . ?
O1 C19 H19C 109.3 . . ?
C18 C19 H19C 109.3 . . ?
O1 C19 H19D 109.3 . . ?
C18 C19 H19D 109.3 . . ?
H19C C19 H19D 108 . . ?
C9 C10 C11 133.40(18) . . ?
C9 C10 C20 110.88(18) . . ?
C11 C10 C20 115.67(17) . . ?
C1I N2I C20I 122.71(16) . . ?
C1I N2I C3I 123.96(17) . . ?
C20I N2I C3I 112.59(15) . . ?
C25 C24 C23 119.8(2) . . ?
C25 C24 H24 120.1 . . ?
C23 C24 H24 120.1 . . ?
C13I C12I C11I 120.82(19) . . ?
C13I C12I H12I 119.6 . . ?
C11I C12I H12I 119.6 . . ?
C14 C13 C12 119.7(2) . . ?
C14 C13 H13 120.1 . . ?
C12 C13 H13 120.1 . . ?
C14I C15I C16I 121.9(2) . . ?
C14I C15I H15I 119 . . ?
C16I C15I H15I 119 . . ?
C24 C25 C26 120.6(2) . . ?
C24 C25 H25 119.7 . . ?
C26 C25 H25 119.7 . . ?
C12I C11I C16I 119.28(19) . . ?
C12I C11I C10I 122.61(18) . . ?
C16I C11I C10I 118.11(18) . . ?
C24I C23I C22I 120.5(2) . . ?
C24I C23I H23I 119.8 . . ?
C22I C23I H23I 119.8 . . ?
N2I C20I C10I 103.57(15) . . ?
N2I C20I C18I 110.96(15) . . ?
C10I C20I C18I 112.38(16) . . ?
N2I C20I H20I 109.9 . . ?
C10I C20I H20I 109.9 . . ?
C18I C20I H20I 109.9 . . ?
C15I C14I C13I 119.6(2) . . ?
C15I C14I H14I 120.2 . . ?
C13I C14I H14I 120.2 . . ?
N2 C3 C4 112.74(15) . . ?
N2 C3 C8 111.78(15) . . ?
C4 C3 C8 112.96(16) . . ?
N2 C3 C9 100.19(15) . . ?
C4 C3 C9 110.33(15) . . ?
C8 C3 C9 107.99(15) . . ?
C20I C18I C19I 106.03(16) . . ?
C20I C18I C17I 106.81(16) . . ?
C19I C18I C17I 114.94(16) . . ?
C20I C18I H18I 109.6 . . ?
C19I C18I H18I 109.6 . . ?
C17I C18I H18I 109.6 . . ?
N2 C20 C10 104.01(15) . . ?
N2 C20 C18 110.86(16) . . ?
C10 C20 C18 114.11(16) . . ?
N2 C20 H20 109.2 . . ?
C10 C20 H20 109.2 . . ?
C18 C20 H20 109.2 . . ?
Cl3D C2D Cl4D 110.99(11) . . ?
Cl3D C2D H2DA 109.4 . . ?
Cl4D C2D H2DA 109.4 . . ?
Cl3D C2D H2DB 109.4 . . ?
Cl4D C2D H2DB 109.4 . . ?
H2DA C2D H2DB 108 . . ?
Cl6D C3D Cl5D 110.70(11) . . ?
Cl6D C3D H3DA 109.5 . . ?
Cl5D C3D H3DA 109.5 . . ?
Cl6D C3D H3DB 109.5 . . ?
Cl5D C3D H3DB 109.5 . . ?
H3DA C3D H3DB 108.1 . . ?
Cl2D C1D Cl1D 111.72(12) . . ?
Cl2D C1D H1DA 109.3 . . ?
Cl1D C1D H1DA 109.3 . . ?
Cl2D C1D H1DB 109.3 . . ?
Cl1D C1D H1DB 109.3 . . ?
H1DA C1D H1DB 107.9 . . ?

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
C8I C7I C6I O3I 172.3(2) . . . . ?
C8I C7I C6I C5I -9.5(3) . . . . ?
C3 C8 C7 C6 -4.2(3) . . . . ?
C3I C4I C5I C6I 2.1(3) . . . . ?
O3I C6I C5I C4I -171.5(2) . . . . ?
C7I C6I C5I C4I 10.2(3) . . . . ?
C19I O1I C1I O2I 174.78(17) . . . . ?
C19I O1I C1I N2I -5.3(3) . . . . ?
C19 O1 C1 O2 172.90(17) . . . . ?
C19 O1 C1 N2 -6.8(3) . . . . ?
C23 C22 C21 C26 0.0(3) . . . . ?
C23 C22 C21 C9 -176.7(2) . . . . ?
C8 C7 C6 O3 174.4(2) . . . . ?
C8 C7 C6 C5 -7.6(3) . . . . ?
C4 C5 C6 O3 -174.8(2) . . . . ?
C4 C5 C6 C7 7.2(3) . . . . ?
C18I C17I C16I C15I -165.98(18) . . . . ?
C18I C17I C16I C11I 13.7(3) . . . . ?
C6 C5 C4 C3 5.0(3) . . . . ?
C23I C22I C21I C26I 0.5(3) . . . . ?
C23I C22I C21I C9I -177.4(2) . . . . ?
C22 C21 C26 C25 0.3(3) . . . . ?
C9 C21 C26 C25 176.8(2) . . . . ?
C13 C12 C11 C16 -0.8(3) . . . . ?
C13 C12 C11 C10 179.82(18) . . . . ?
C5I C4I C3I N2I -141.31(19) . . . . ?
C5I C4I C3I C8I -14.3(3) . . . . ?
C5I C4I C3I C9I 108.4(2) . . . . ?
C26I C21I C9I C10I 78.0(3) . . . . ?
C22I C21I C9I C10I -104.1(3) . . . . ?
C26I C21I C9I C3I -99.6(2) . . . . ?
C22I C21I C9I C3I 78.3(2) . . . . ?
N2I C3I C9I C10I -6.12(19) . . . . ?
C8I C3I C9I C10I -124.06(17) . . . . ?
C4I C3I C9I C10I 111.53(17) . . . . ?
N2I C3I C9I C21I 171.96(15) . . . . ?
C8I C3I C9I C21I 54.0(2) . . . . ?
C4I C3I C9I C21I -70.4(2) . . . . ?
C1I O1I C19I C18I -21.0(2) . . . . ?
C22 C21 C9 C10 -77.2(3) . . . . ?
C26 C21 C9 C10 106.3(3) . . . . ?
C22 C21 C9 C3 97.6(2) . . . . ?
C26 C21 C9 C3 -78.9(2) . . . . ?
C26I C25I C24I C23I 0.6(3) . . . . ?
C6I C7I C8I C3I -3.6(3) . . . . ?
N2I C3I C8I C7I 141.82(19) . . . . ?
C4I C3I C8I C7I 15.0(3) . . . . ?
C9I C3I C8I C7I -107.9(2) . . . . ?
C13 C14 C15 C16 -1.4(3) . . . . ?
C21I C9I C10I C11I -1.3(4) . . . . ?
C3I C9I C10I C11I 176.43(19) . . . . ?
C21I C9I C10I C20I 179.96(18) . . . . ?
C3I C9I C10I C20I -2.3(2) . . . . ?
C24I C25I C26I C21I 0.2(3) . . . . ?
C22I C21I C26I C25I -0.8(3) . . . . ?
C9I C21I C26I C25I 177.14(19) . . . . ?
C16 C17 C18 C20 -48.2(2) . . . . ?
C16 C17 C18 C19 -165.30(16) . . . . ?
C21 C22 C23 C24 -0.4(4) . . . . ?
O2 C1 N2 C20 179.91(18) . . . . ?
O1 C1 N2 C20 -0.4(3) . . . . ?
O2 C1 N2 C3 -13.6(3) . . . . ?
O1 C1 N2 C3 166.07(16) . . . . ?
C14 C15 C16 C11 2.2(3) . . . . ?
C14 C15 C16 C17 -176.84(18) . . . . ?
C12 C11 C16 C15 -1.1(3) . . . . ?
C10 C11 C16 C15 178.28(18) . . . . ?
C12 C11 C16 C17 177.93(17) . . . . ?
C10 C11 C16 C17 -2.7(3) . . . . ?
C18 C17 C16 C15 -159.76(18) . . . . ?
C18 C17 C16 C11 21.2(3) . . . . ?
C1 O1 C19 C18 -20.7(3) . . . . ?
C20 C18 C19 O1 51.1(2) . . . . ?
C17 C18 C19 O1 168.60(16) . . . . ?
C21 C9 C10 C11 -15.3(4) . . . . ?
C3 C9 C10 C11 169.59(19) . . . . ?
C21 C9 C10 C20 167.59(18) . . . . ?
C3 C9 C10 C20 -7.5(2) . . . . ?
C12 C11 C10 C9 16.5(3) . . . . ?
C16 C11 C10 C9 -162.8(2) . . . . ?
C12 C11 C10 C20 -166.52(17) . . . . ?
C16 C11 C10 C20 14.1(2) . . . . ?
O2I C1I N2I C20I 177.61(17) . . . . ?
O1I C1I N2I C20I -2.3(3) . . . . ?
O2I C1I N2I C3I -13.0(3) . . . . ?
O1I C1I N2I C3I 167.13(16) . . . . ?
C8I C3I N2I C1I -41.5(2) . . . . ?
C4I C3I N2I C1I 85.9(2) . . . . ?
C9I C3I N2I C1I -157.65(17) . . . . ?
C8I C3I N2I C20I 128.85(17) . . . . ?
C4I C3I N2I C20I -103.75(18) . . . . ?
C9I C3I N2I C20I 12.74(18) . . . . ?
C22 C23 C24 C25 0.5(4) . . . . ?
C14I C13I C12I C11I -1.3(3) . . . . ?
C15 C14 C13 C12 -0.5(3) . . . . ?
C11 C12 C13 C14 1.7(3) . . . . ?
C11I C16I C15I C14I -1.9(3) . . . . ?
C17I C16I C15I C14I 177.80(17) . . . . ?
C23 C24 C25 C26 -0.3(4) . . . . ?
C21 C26 C25 C24 -0.2(3) . . . . ?
C13I C12I C11I C16I -1.1(3) . . . . ?
C13I C12I C11I C10I 177.98(18) . . . . ?
C15I C16I C11I C12I 2.7(3) . . . . ?
C17I C16I C11I C12I -177.05(17) . . . . ?
C15I C16I C11I C10I -176.46(18) . . . . ?
C17I C16I C11I C10I 3.8(3) . . . . ?
C9I C10I C11I C12I 15.8(3) . . . . ?
C20I C10I C11I C12I -165.58(16) . . . . ?
C9I C10I C11I C16I -165.13(19) . . . . ?
C20I C10I C11I C16I 13.5(2) . . . . ?
C25I C24I C23I C22I -0.9(4) . . . . ?
C21I C22I C23I C24I 0.4(3) . . . . ?
C1I N2I C20I C10I 156.17(16) . . . . ?
C3I N2I C20I C10I -14.3(2) . . . . ?
C1I N2I C20I C18I 35.4(2) . . . . ?
C3I N2I C20I C18I -135.13(16) . . . . ?
C9I C10I C20I N2I 9.9(2) . . . . ?
C11I C10I C20I N2I -169.05(15) . . . . ?
C9I C10I C20I C18I 129.73(17) . . . . ?
C11I C10I C20I C18I -49.2(2) . . . . ?
C16I C15I C14I C13I -0.4(3) . . . . ?
C12I C13I C14I C15I 2.1(3) . . . . ?
C1 N2 C3 C4 80.8(2) . . . . ?
C20 N2 C3 C4 -111.42(18) . . . . ?
C1 N2 C3 C8 -47.7(2) . . . . ?
C20 N2 C3 C8 120.04(17) . . . . ?
C1 N2 C3 C9 -161.88(16) . . . . ?
C20 N2 C3 C9 5.85(19) . . . . ?
C5 C4 C3 N2 -143.52(18) . . . . ?
C5 C4 C3 C8 -15.6(3) . . . . ?
C5 C4 C3 C9 105.4(2) . . . . ?
C7 C8 C3 N2 143.66(19) . . . . ?
C7 C8 C3 C4 15.2(3) . . . . ?
C7 C8 C3 C9 -107.1(2) . . . . ?
C10 C9 C3 N2 1.15(19) . . . . ?
C21 C9 C3 N2 -174.58(15) . . . . ?
C10 C9 C3 C4 120.20(18) . . . . ?
C21 C9 C3 C4 -55.5(2) . . . . ?
C10 C9 C3 C8 -115.90(17) . . . . ?
C21 C9 C3 C8 68.4(2) . . . . ?
N2I C20I C18I C19I -57.00(19) . . . . ?
C10I C20I C18I C19I -172.43(16) . . . . ?
N2I C20I C18I C17I 179.97(15) . . . . ?
C10I C20I C18I C17I 64.5(2) . . . . ?
O1I C19I C18I C20I 50.2(2) . . . . ?
O1I C19I C18I C17I 167.98(16) . . . . ?
C16I C17I C18I C20I -45.6(2) . . . . ?
C16I C17I C18I C19I -162.87(16) . . . . ?
C1 N2 C20 C10 157.68(16) . . . . ?
C3 N2 C20 C10 -10.1(2) . . . . ?
C1 N2 C20 C18 34.6(2) . . . . ?
C3 N2 C20 C18 -133.12(16) . . . . ?
C9 C10 C20 N2 10.7(2) . . . . ?
C11 C10 C20 N2 -166.94(16) . . . . ?
C9 C10 C20 C18 131.60(18) . . . . ?
C11 C10 C20 C18 -46.0(2) . . . . ?
C19 C18 C20 N2 -57.7(2) . . . . ?
C17 C18 C20 N2 179.55(15) . . . . ?
C19 C18 C20 C10 -174.74(16) . . . . ?
C17 C18 C20 C10 62.5(2) . . . . ?

# The following lines are used to test the character set of files sent by
# network email or other means. They are not part of the CIF data set
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./

# END of CIF