# Supplementary Material (ESI) for New Journal of Chemistry
# This journal is © The Royal Society of Chemistry and 
# The Centre National de la Recherche Scientifique, 2002

data_bc324fm

_database_code_CSD	175532


_journal_coden_Cambridge      440

_publ_requested_journal       'New Journal of Chemistry'

loop_
_publ_author_name
'Kroke, Edwin'
'Bordon, Elisabeth'
'Kroll, Peter'
'Noll, Bruce'
'Norman, Arlan D.'
'Schwarz, Marcus'

_publ_contact_author_name     	'Dr Edwin Kroke'  
_publ_contact_author_address 
;
Materials Department
University of California
Santa Barbara
CA 93106
UNITED STATES OF AMERICA
;

_publ_contact_author_email       'KROKE@HRZPUB.TU-DARMSTADT.DE'

_publ_section_title		
;
>From trichloro-tri-s-triazine to graphitic C3N4 structures
;

_audit_creation_method            SHELXL-97
_chemical_name_systematic
;
?
;
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
'C26 H11 Cl10.50 N24.50 O1.50'
_chemical_formula_weight          1062.82

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    'C2/c'

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

_cell_length_a                    23.2550(3)
_cell_length_b                    13.4512(2)
_cell_length_c                    26.8143(4)
_cell_angle_alpha                 90.00
_cell_angle_beta                  111.4770(10)
_cell_angle_gamma                 90.00
_cell_volume                      7805.31(19)
_cell_formula_units_Z             8
_cell_measurement_temperature     142(2)
_cell_measurement_reflns_used     6216
_cell_measurement_theta_min       1.63
_cell_measurement_theta_max       27

_exptl_crystal_description        plate
_exptl_crystal_colour             gold
_exptl_crystal_size_max           0.22
_exptl_crystal_size_mid           0.12
_exptl_crystal_size_min           0.04
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     1.809
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              4232
_exptl_absorpt_coefficient_mu     0.815
_exptl_absorpt_correction_type    'empirical from equivalents'
_exptl_absorpt_correction_T_min   0.8410
_exptl_absorpt_correction_T_max   0.9681
_exptl_absorpt_process_details
'Blessing, Acta Cryst. (1995) A51 33-38.'

_exptl_special_details
;
?
;

_diffrn_ambient_temperature       142(2)
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            MoK\a
_diffrn_radiation_source          'sealed tube'
_diffrn_radiation_monochromator   graphite
_diffrn_measurement_device_type   'Siemens SMART CCD'
_diffrn_measurement_method        '\w scans'
_diffrn_detector_area_resol_mean  ?
_diffrn_standards_number          ?
_diffrn_standards_interval_count  ?
_diffrn_standards_interval_time   ?
_diffrn_standards_decay_%         ?
_diffrn_reflns_number             40278
_diffrn_reflns_av_R_equivalents   0.0997
_diffrn_reflns_av_sigmaI/netI     0.0650
_diffrn_reflns_limit_h_min        -29
_diffrn_reflns_limit_h_max        29
_diffrn_reflns_limit_k_min        -17
_diffrn_reflns_limit_k_max        17
_diffrn_reflns_limit_l_min        -34
_diffrn_reflns_limit_l_max        34
_diffrn_reflns_theta_min          1.63
_diffrn_reflns_theta_max          27.00
_reflns_number_total              8520
_reflns_number_gt                 6354
_reflns_threshold_expression      >2sigma(I)

_computing_data_collection        'Siemens SMART'
_computing_cell_refinement        'Siemens SAINT'
_computing_data_reduction         'Siemens SHELXTL'
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics     'Siemens SHELXTL'
_computing_publication_material   'Siemens 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^)+(0.0120P)^2^+82.3872P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary      direct
_atom_sites_solution_secondary    difmap
_atom_sites_solution_hydrogens    none
_refine_ls_hydrogen_treatment     none
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        ?
_refine_ls_number_reflns          8520
_refine_ls_number_parameters      566
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.1148
_refine_ls_R_factor_gt            0.0798
_refine_ls_wR_factor_ref          0.1511
_refine_ls_wR_factor_gt           0.1360
_refine_ls_goodness_of_fit_ref    1.235
_refine_ls_restrained_S_all       1.235
_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
Cl1 Cl 0.28731(7) 0.18424(10) 0.12716(6) 0.0279(3) Uani 1 1 d . . .
Cl2 Cl 0.05491(6) 0.40067(10) -0.12213(5) 0.0263(3) Uani 1 1 d . . .
Cl3 Cl 0.20908(6) 0.72200(10) 0.11601(6) 0.0260(3) Uani 1 1 d . . .
N1 N 0.18053(19) 0.4335(3) 0.04146(16) 0.0147(8) Uani 1 1 d . . .
N2 N 0.25786(19) 0.3687(3) 0.11895(17) 0.0197(9) Uani 1 1 d . . .
N3 N 0.2050(2) 0.2630(3) 0.04329(17) 0.0198(9) Uani 1 1 d . . .
N4 N 0.1337(2) 0.3308(3) -0.03430(17) 0.0206(10) Uani 1 1 d . . .
N5 N 0.10267(19) 0.5015(3) -0.03481(17) 0.0191(9) Uani 1 1 d . . .
N6 N 0.15231(19) 0.6031(3) 0.03790(17) 0.0184(9) Uani 1 1 d . . .
N7 N 0.23303(18) 0.5359(3) 0.11554(16) 0.0169(9) Uani 1 1 d . . .
C1 C 0.2247(2) 0.4460(4) 0.0929(2) 0.0175(11) Uani 1 1 d . . .
C2 C 0.2452(2) 0.2836(4) 0.0927(2) 0.0203(11) Uani 1 1 d . . .
C3 C 0.1725(2) 0.3407(4) 0.0162(2) 0.0198(11) Uani 1 1 d . . .
C4 C 0.1022(2) 0.4114(4) -0.0559(2) 0.0196(11) Uani 1 1 d . . .
C5 C 0.1444(2) 0.5140(4) 0.01448(19) 0.0162(10) Uani 1 1 d . . .
C6 C 0.1970(2) 0.6071(4) 0.0864(2) 0.0191(11) Uani 1 1 d . . .
Cl4 Cl 0.17184(6) 0.60915(10) -0.10623(5) 0.0252(3) Uani 1 1 d . . .
Cl5 Cl 0.41494(6) 0.36640(11) 0.12543(5) 0.0261(3) Uani 1 1 d . . .
Cl6 Cl 0.46460(6) 0.44135(12) -0.13212(5) 0.0296(3) Uani 1 1 d . . .
N8 N 0.34879(19) 0.4663(3) -0.03849(16) 0.0159(9) Uani 1 1 d . . .
N9 N 0.27539(19) 0.5522(3) -0.10988(17) 0.0179(9) Uani 1 1 d . . .
N10 N 0.25446(19) 0.5120(3) -0.03069(16) 0.0167(9) Uani 1 1 d . . .
N11 N 0.3292(2) 0.4323(3) 0.04022(16) 0.0185(9) Uani 1 1 d . . .
N12 N 0.4275(2) 0.3907(3) 0.03492(17) 0.0211(10) Uani 1 1 d . . .
N13 N 0.4428(2) 0.4127(3) -0.04516(17) 0.0218(10) Uani 1 1 d . . .
N14 N 0.36659(19) 0.5002(3) -0.11807(16) 0.0189(9) Uani 1 1 d . . .
C7 C 0.3305(2) 0.5073(4) -0.0897(2) 0.0188(11) Uani 1 1 d . . .
C8 C 0.2421(2) 0.5507(4) -0.0794(2) 0.0192(11) Uani 1 1 d . . .
C9 C 0.3103(2) 0.4693(4) -0.0093(2) 0.0174(11) Uani 1 1 d . . .
C10 C 0.3871(2) 0.3997(4) 0.0591(2) 0.0200(11) Uani 1 1 d . . .
C11 C 0.4074(2) 0.4226(4) -0.01586(19) 0.0163(10) Uani 1 1 d . . .
C12 C 0.4191(2) 0.4521(4) -0.0942(2) 0.0206(11) Uani 1 1 d . . .
Cl7 Cl -0.09873(7) 0.49716(12) -0.13562(5) 0.0321(3) Uani 1 1 d . . .
Cl8 Cl 0.13992(6) 0.87526(10) -0.12494(5) 0.0235(3) Uani 1 1 d . . .
Cl9 Cl 0.05954(6) 0.78306(11) 0.11582(5) 0.0256(3) Uani 1 1 d . . .
N15 N 0.03115(19) 0.7222(3) -0.04908(16) 0.0167(9) Uani 1 1 d . . .
N16 N -0.0446(2) 0.6030(3) -0.05160(17) 0.0208(10) Uani 1 1 d . . .
N17 N -0.01570(19) 0.6288(3) -0.12820(16) 0.0180(9) Uani 1 1 d . . .
N18 N 0.05892(19) 0.7454(3) -0.12444(17) 0.0166(9) Uani 1 1 d . . .
N19 N 0.10513(19) 0.8455(3) -0.04520(16) 0.0165(9) Uani 1 1 d . . .
N20 N 0.07830(19) 0.8188(3) 0.02886(16) 0.0183(9) Uani 1 1 d . . .
N21 N 0.0057(2) 0.6903(3) 0.02692(17) 0.0199(9) Uani 1 1 d . . .
C13 C -0.0032(2) 0.6712(4) -0.0240(2) 0.0168(10) Uani 1 1 d . . .
C14 C -0.0471(2) 0.5875(4) -0.1008(2) 0.0224(12) Uani 1 1 d . . .
C15 C 0.0244(2) 0.6982(4) -0.10158(19) 0.0171(10) Uani 1 1 d . . .
C16 C 0.0962(2) 0.8151(4) -0.0951(2) 0.0186(11) Uani 1 1 d . . .
C17 C 0.0719(2) 0.7970(4) -0.02130(19) 0.0152(10) Uani 1 1 d . . .
C18 C 0.0458(2) 0.7626(4) 0.0496(2) 0.0200(11) Uani 1 1 d . . .
Cl10 Cl 0.33255(11) 1.02879(17) 0.22974(7) 0.0704(7) Uani 1 1 d . . .
Cl11 Cl 0.5000 0.54885(15) 0.2500 0.0309(5) Uani 1 2 d S . .
N22 N 0.5000 0.8687(5) 0.2500 0.0301(16) Uani 1 2 d S . .
N23 N 0.4479(3) 1.0204(4) 0.2446(2) 0.0505(17) Uani 1 1 d . . .
N24 N 0.3951(3) 0.8666(4) 0.24201(19) 0.0377(13) Uani 1 1 d . . .
N25 N 0.4480(2) 0.7186(4) 0.24962(18) 0.0268(11) Uani 1 1 d . . .
C19 C 0.5000 0.9717(7) 0.2500 0.042(3) Uani 1 2 d S . .
C20 C 0.4001(4) 0.9635(5) 0.2405(2) 0.0452(19) Uani 1 1 d . . .
C21 C 0.4471(3) 0.8169(5) 0.2472(2) 0.0285(13) Uani 1 1 d . . .
C22 C 0.5000 0.6756(6) 0.2500 0.0266(18) Uani 1 2 d S . .
O1S O 0.5000 0.3367(4) 0.2500 0.0357(15) Uani 1 2 d S . .
C1S C 0.4001(3) 0.3429(7) 0.2556(3) 0.058(2) Uani 1 1 d . . .
H1SA H 0.3663 0.3021 0.2580 0.087 Uiso 1 1 calc R . .
H1SB H 0.3848 0.3836 0.2231 0.087 Uiso 1 1 calc R . .
H1SC H 0.4159 0.3862 0.2871 0.087 Uiso 1 1 calc R . .
C2S C 0.4512(4) 0.2763(5) 0.2535(3) 0.0455(18) Uani 1 1 d . . .
H2SA H 0.4666 0.2344 0.2861 0.055 Uiso 1 1 calc R . .
H2SB H 0.4354 0.2319 0.2219 0.055 Uiso 1 1 calc R . .
O2S O 0.3498(2) 0.2637(4) -0.15204(19) 0.0543(14) Uani 1 1 d . . .
C3S C 0.3157(3) 0.2707(7) -0.1999(3) 0.056(2) Uani 1 1 d . . .
C4S C 0.2726(4) 0.1900(9) -0.2284(3) 0.084(4) Uani 1 1 d . . .
H4SA H 0.2768 0.1340 -0.2039 0.127 Uiso 1 1 calc R . .
H4SB H 0.2825 0.1678 -0.2591 0.127 Uiso 1 1 calc R . .
H4SC H 0.2301 0.2149 -0.2410 0.127 Uiso 1 1 calc R . .
C5S C 0.3146(3) 0.3625(7) -0.2323(3) 0.063(3) Uani 1 1 d . . .
H5SA H 0.3445 0.4109 -0.2099 0.094 Uiso 1 1 calc R . .
H5SB H 0.2731 0.3917 -0.2448 0.094 Uiso 1 1 calc R . .
H5SC H 0.3255 0.3449 -0.2632 0.094 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
Cl1 0.0354(8) 0.0178(7) 0.0271(7) 0.0032(5) 0.0077(6) 0.0049(6)
Cl2 0.0309(7) 0.0264(7) 0.0172(6) -0.0012(5) 0.0037(5) -0.0014(6)
Cl3 0.0250(7) 0.0186(7) 0.0294(7) -0.0043(5) 0.0041(6) -0.0005(5)
N1 0.018(2) 0.012(2) 0.013(2) -0.0014(16) 0.0050(17) -0.0023(17)
N2 0.019(2) 0.017(2) 0.024(2) 0.0027(18) 0.0089(18) 0.0008(18)
N3 0.025(2) 0.013(2) 0.020(2) 0.0026(18) 0.0065(19) 0.0027(18)
N4 0.025(2) 0.017(2) 0.018(2) -0.0040(18) 0.0047(19) 0.0000(19)
N5 0.015(2) 0.024(2) 0.018(2) 0.0030(19) 0.0054(17) 0.0009(18)
N6 0.016(2) 0.014(2) 0.023(2) -0.0009(18) 0.0047(18) 0.0000(17)
N7 0.016(2) 0.016(2) 0.019(2) -0.0041(17) 0.0071(18) -0.0016(17)
C1 0.015(2) 0.020(3) 0.020(3) 0.001(2) 0.010(2) -0.001(2)
C2 0.022(3) 0.022(3) 0.020(3) 0.005(2) 0.011(2) 0.002(2)
C3 0.026(3) 0.019(3) 0.020(3) -0.001(2) 0.014(2) -0.004(2)
C4 0.020(3) 0.024(3) 0.018(3) -0.004(2) 0.012(2) -0.004(2)
C5 0.019(3) 0.014(3) 0.019(2) 0.002(2) 0.012(2) -0.001(2)
C6 0.019(3) 0.018(3) 0.023(3) -0.003(2) 0.011(2) -0.002(2)
Cl4 0.0211(6) 0.0262(7) 0.0308(7) 0.0061(6) 0.0124(6) 0.0063(5)
Cl5 0.0337(8) 0.0285(7) 0.0170(6) 0.0048(5) 0.0105(6) 0.0059(6)
Cl6 0.0263(7) 0.0437(9) 0.0238(7) 0.0050(6) 0.0152(6) 0.0125(6)
N8 0.020(2) 0.015(2) 0.015(2) 0.0002(16) 0.0081(17) 0.0019(17)
N9 0.016(2) 0.016(2) 0.020(2) -0.0005(18) 0.0045(18) 0.0004(17)
N10 0.019(2) 0.016(2) 0.019(2) 0.0000(17) 0.0112(18) 0.0009(18)
N11 0.025(2) 0.016(2) 0.016(2) -0.0006(17) 0.0096(18) -0.0015(18)
N12 0.025(2) 0.022(2) 0.018(2) 0.0021(18) 0.0094(19) -0.0004(19)
N13 0.021(2) 0.028(3) 0.019(2) -0.0003(19) 0.0104(19) 0.0049(19)
N14 0.021(2) 0.022(2) 0.016(2) -0.0002(18) 0.0095(18) 0.0032(19)
C7 0.018(3) 0.019(3) 0.021(3) -0.008(2) 0.008(2) -0.004(2)
C8 0.021(3) 0.013(3) 0.027(3) -0.003(2) 0.013(2) -0.002(2)
C9 0.024(3) 0.014(2) 0.019(3) -0.0018(19) 0.014(2) -0.001(2)
C10 0.026(3) 0.016(3) 0.019(3) -0.003(2) 0.010(2) -0.001(2)
C11 0.019(3) 0.018(3) 0.014(2) -0.002(2) 0.007(2) 0.000(2)
C12 0.021(3) 0.024(3) 0.017(3) -0.003(2) 0.006(2) 0.004(2)
Cl7 0.0319(8) 0.0430(9) 0.0231(7) -0.0095(6) 0.0118(6) -0.0226(7)
Cl8 0.0265(7) 0.0228(7) 0.0258(7) -0.0022(5) 0.0148(5) -0.0054(6)
Cl9 0.0293(7) 0.0312(8) 0.0166(6) -0.0023(5) 0.0087(5) -0.0010(6)
N15 0.016(2) 0.020(2) 0.014(2) -0.0003(17) 0.0045(17) 0.0003(17)
N16 0.025(2) 0.021(2) 0.020(2) -0.0009(18) 0.0115(19) -0.0050(19)
N17 0.016(2) 0.021(2) 0.017(2) 0.0011(18) 0.0053(17) -0.0044(18)
N18 0.016(2) 0.014(2) 0.022(2) 0.0032(17) 0.0100(18) 0.0015(17)
N19 0.018(2) 0.015(2) 0.016(2) -0.0014(17) 0.0057(17) 0.0004(17)
N20 0.017(2) 0.021(2) 0.015(2) 0.0003(18) 0.0046(17) 0.0010(18)
N21 0.023(2) 0.021(2) 0.016(2) -0.0022(18) 0.0088(19) 0.0007(19)
C13 0.014(2) 0.019(3) 0.018(3) 0.005(2) 0.007(2) 0.004(2)
C14 0.021(3) 0.024(3) 0.020(3) -0.004(2) 0.005(2) -0.006(2)
C15 0.019(3) 0.018(3) 0.013(2) 0.0014(19) 0.005(2) 0.001(2)
C16 0.019(3) 0.014(3) 0.028(3) 0.004(2) 0.014(2) 0.003(2)
C17 0.013(2) 0.017(3) 0.015(2) -0.0028(19) 0.0034(19) 0.000(2)
C18 0.018(3) 0.021(3) 0.020(3) 0.001(2) 0.005(2) 0.006(2)
Cl10 0.1033(17) 0.0705(14) 0.0276(9) 0.0111(9) 0.0125(10) 0.0622(13)
Cl11 0.0455(12) 0.0211(10) 0.0321(11) 0.000 0.0211(10) 0.000
N22 0.049(5) 0.024(4) 0.021(3) 0.000 0.017(3) 0.000
N23 0.097(5) 0.027(3) 0.032(3) 0.006(2) 0.029(3) 0.019(3)
N24 0.055(4) 0.036(3) 0.020(3) 0.000(2) 0.011(2) 0.018(3)
N25 0.032(3) 0.026(3) 0.024(2) -0.002(2) 0.013(2) 0.002(2)
C19 0.084(8) 0.019(5) 0.031(5) 0.000 0.029(5) 0.000
C20 0.075(5) 0.039(4) 0.024(3) 0.011(3) 0.021(3) 0.027(4)
C21 0.043(4) 0.030(3) 0.015(3) 0.003(2) 0.013(3) 0.008(3)
C22 0.036(5) 0.016(4) 0.028(4) 0.000 0.013(4) 0.000
O1S 0.052(4) 0.027(3) 0.029(3) 0.000 0.017(3) 0.000
C1S 0.047(4) 0.097(7) 0.025(4) 0.006(4) 0.007(3) -0.022(4)
C2S 0.068(5) 0.043(4) 0.022(3) 0.000(3) 0.013(3) -0.019(4)
O2S 0.044(3) 0.079(4) 0.038(3) -0.009(3) 0.013(2) -0.005(3)
C3S 0.034(4) 0.102(7) 0.033(4) -0.018(4) 0.013(3) 0.001(4)
C4S 0.053(5) 0.160(11) 0.045(5) -0.029(6) 0.025(4) -0.044(6)
C5S 0.038(4) 0.113(8) 0.029(4) -0.011(4) 0.003(3) 0.022(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
Cl1 C2 1.714(5) . ?
Cl2 C4 1.719(5) . ?
Cl3 C6 1.713(5) . ?
N1 C1 1.397(6) . ?
N1 C5 1.399(6) . ?
N1 C3 1.399(6) . ?
N2 C2 1.319(7) . ?
N2 C1 1.330(7) . ?
N3 C3 1.339(7) . ?
N3 C2 1.342(7) . ?
N4 C4 1.317(7) . ?
N4 C3 1.330(7) . ?
N5 C5 1.333(6) . ?
N5 C4 1.336(7) . ?
N6 C5 1.334(6) . ?
N6 C6 1.335(7) . ?
N7 C6 1.324(7) . ?
N7 C1 1.335(6) . ?
Cl4 C8 1.716(5) . ?
Cl5 C10 1.715(5) . ?
Cl6 C12 1.721(5) . ?
N8 C9 1.388(6) . ?
N8 C7 1.393(6) . ?
N8 C11 1.403(6) . ?
N9 C8 1.315(6) . ?
N9 C7 1.338(6) . ?
N10 C8 1.336(6) . ?
N10 C9 1.342(6) . ?
N11 C10 1.326(7) . ?
N11 C9 1.334(6) . ?
N12 C10 1.329(7) . ?
N12 C11 1.338(6) . ?
N13 C12 1.335(7) . ?
N13 C11 1.335(6) . ?
N14 C12 1.322(6) . ?
N14 C7 1.327(6) . ?
Cl7 C14 1.723(5) . ?
Cl8 C16 1.711(5) . ?
Cl9 C18 1.709(5) . ?
N15 C17 1.396(6) . ?
N15 C15 1.396(6) . ?
N15 C13 1.399(6) . ?
N16 C14 1.316(7) . ?
N16 C13 1.340(7) . ?
N17 C15 1.328(6) . ?
N17 C14 1.332(7) . ?
N18 C16 1.324(7) . ?
N18 C15 1.335(6) . ?
N19 C16 1.339(6) . ?
N19 C17 1.340(6) . ?
N20 C18 1.325(7) . ?
N20 C17 1.331(6) . ?
N21 C13 1.329(6) . ?
N21 C18 1.330(7) . ?
Cl10 C20 1.729(7) . ?
Cl11 C22 1.706(8) . ?
N22 C19 1.385(11) . ?
N22 C21 1.392(7) . ?
N22 C21 1.392(7) 2_655 ?
N23 C20 1.321(10) . ?
N23 C19 1.338(7) . ?
N24 C20 1.311(9) . ?
N24 C21 1.344(8) . ?
N25 C21 1.323(8) . ?
N25 C22 1.337(6) . ?
C19 N23 1.338(7) 2_655 ?
C22 N25 1.337(6) 2_655 ?
O1S C2S 1.427(7) . ?
O1S C2S 1.427(7) 2_655 ?
C1S C2S 1.506(11) . ?
O2S C3S 1.240(8) . ?
C3S C4S 1.486(12) . ?
C3S C5S 1.505(12) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 N1 C5 120.2(4) . . ?
C1 N1 C3 120.4(4) . . ?
C5 N1 C3 119.4(4) . . ?
C2 N2 C1 115.2(4) . . ?
C3 N3 C2 115.2(4) . . ?
C4 N4 C3 115.2(4) . . ?
C5 N5 C4 115.1(4) . . ?
C5 N6 C6 114.7(4) . . ?
C6 N7 C1 115.6(4) . . ?
N2 C1 N7 120.7(5) . . ?
N2 C1 N1 120.0(5) . . ?
N7 C1 N1 119.3(4) . . ?
N2 C2 N3 130.2(5) . . ?
N2 C2 Cl1 114.7(4) . . ?
N3 C2 Cl1 115.2(4) . . ?
N4 C3 N3 120.8(5) . . ?
N4 C3 N1 120.2(5) . . ?
N3 C3 N1 119.0(4) . . ?
N4 C4 N5 130.1(5) . . ?
N4 C4 Cl2 115.3(4) . . ?
N5 C4 Cl2 114.6(4) . . ?
N5 C5 N6 120.3(5) . . ?
N5 C5 N1 119.7(4) . . ?
N6 C5 N1 119.9(4) . . ?
N7 C6 N6 130.1(5) . . ?
N7 C6 Cl3 114.7(4) . . ?
N6 C6 Cl3 115.2(4) . . ?
C9 N8 C7 121.1(4) . . ?
C9 N8 C11 119.6(4) . . ?
C7 N8 C11 119.3(4) . . ?
C8 N9 C7 115.9(4) . . ?
C8 N10 C9 114.4(4) . . ?
C10 N11 C9 114.9(4) . . ?
C10 N12 C11 114.9(5) . . ?
C12 N13 C11 114.8(4) . . ?
C12 N14 C7 115.0(4) . . ?
N14 C7 N9 120.9(5) . . ?
N14 C7 N8 120.5(5) . . ?
N9 C7 N8 118.6(4) . . ?
N9 C8 N10 130.4(5) . . ?
N9 C8 Cl4 114.8(4) . . ?
N10 C8 Cl4 114.8(4) . . ?
N11 C9 N10 120.0(4) . . ?
N11 C9 N8 120.3(5) . . ?
N10 C9 N8 119.7(4) . . ?
N11 C10 N12 130.2(5) . . ?
N11 C10 Cl5 115.3(4) . . ?
N12 C10 Cl5 114.5(4) . . ?
N13 C11 N12 120.4(5) . . ?
N13 C11 N8 119.8(4) . . ?
N12 C11 N8 119.8(4) . . ?
N14 C12 N13 130.2(5) . . ?
N14 C12 Cl6 114.4(4) . . ?
N13 C12 Cl6 115.4(4) . . ?
C17 N15 C15 120.5(4) . . ?
C17 N15 C13 119.5(4) . . ?
C15 N15 C13 119.9(4) . . ?
C14 N16 C13 114.9(4) . . ?
C15 N17 C14 114.6(4) . . ?
C16 N18 C15 115.9(4) . . ?
C16 N19 C17 115.0(4) . . ?
C18 N20 C17 115.3(4) . . ?
C13 N21 C18 115.4(4) . . ?
N21 C13 N16 120.7(5) . . ?
N21 C13 N15 119.9(5) . . ?
N16 C13 N15 119.5(4) . . ?
N16 C14 N17 131.0(5) . . ?
N16 C14 Cl7 114.8(4) . . ?
N17 C14 Cl7 114.2(4) . . ?
N17 C15 N18 120.6(4) . . ?
N17 C15 N15 120.1(4) . . ?
N18 C15 N15 119.3(4) . . ?
N18 C16 N19 129.7(5) . . ?
N18 C16 Cl8 115.4(4) . . ?
N19 C16 Cl8 114.9(4) . . ?
N20 C17 N19 120.4(4) . . ?
N20 C17 N15 120.1(4) . . ?
N19 C17 N15 119.6(4) . . ?
N20 C18 N21 129.6(5) . . ?
N20 C18 Cl9 115.2(4) . . ?
N21 C18 Cl9 115.1(4) . . ?
C19 N22 C21 120.0(4) . . ?
C19 N22 C21 120.0(4) . 2_655 ?
C21 N22 C21 119.9(7) . 2_655 ?
C20 N23 C19 115.2(6) . . ?
C20 N24 C21 114.3(6) . . ?
C21 N25 C22 115.5(6) . . ?
N23 C19 N23 121.3(9) . 2_655 ?
N23 C19 N22 119.4(4) . . ?
N23 C19 N22 119.4(4) 2_655 . ?
N24 C20 N23 131.0(7) . . ?
N24 C20 Cl10 115.1(6) . . ?
N23 C20 Cl10 113.9(5) . . ?
N25 C21 N24 120.0(6) . . ?
N25 C21 N22 120.0(6) . . ?
N24 C21 N22 120.0(6) . . ?
N25 C22 N25 128.8(7) . 2_655 ?
N25 C22 Cl11 115.6(4) . . ?
N25 C22 Cl11 115.6(4) 2_655 . ?
C2S O1S C2S 110.6(8) . 2_655 ?
O1S C2S C1S 108.8(6) . . ?
O2S C3S C4S 122.1(9) . . ?
O2S C3S C5S 121.9(8) . . ?
C4S C3S C5S 115.9(7) . . ?

_diffrn_measured_fraction_theta_max    1.000
_diffrn_reflns_theta_full              27.00
_diffrn_measured_fraction_theta_full   1.000
_refine_diff_density_max    0.557
_refine_diff_density_min   -0.593
_refine_diff_density_rms    0.126