Supplementary Material (ESI) for Chemical Communications
This journal is © The Royal Society of Chemistry 2002
data_sadsq

_database_code_CSD	186274



_journal_coden_Cambridge      182

_publ_requested_journal       'Chemical Communications'

loop_
_publ_author_name
'Chandrashekar, Tavarekere K.'
'Anand, Venkataramanarao G.'
'PrabhuRaja, Viswanathan'
'Rath, Harapriya'
'Ruhlandt Senge, Karin'
'Sankar, Jeyaraman'
'Teng, Weijie'
'Venkatraman, Sundararaman'

_publ_contact_author_name     	'Prof Tavarekere K. Chandrashekar'  
_publ_contact_author_address 
;
Department of Chemistry
Indian Institute of Technology-Kanpur
IIT-Kanpur
Kanpur
Uttar Pradesh
208 016
INDIA
;

_publ_contact_author_email       'TKC@IITK.AC.IN'

_publ_section_title		
;
First structural characterization of core modified 10,15-meso aryl
azuliporphyrins: observation of C-H---pi interaction between pyrrole beta-CH
and mesityl ring
;

_audit_creation_method            SHELXL-97
_chemical_name_systematic
;
?
;
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
'C44 H36 N2 S'
_chemical_formula_weight          624.81

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'
'S'  'S'   0.1246   0.1234
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting            Orthorhombic
_symmetry_space_group_name_H-M    Pbam

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

_cell_length_a                    16.6722(6)
_cell_length_b                    17.9438(7)
_cell_length_c                    24.4007(9)
_cell_angle_alpha                 90.00
_cell_angle_beta                  90.00
_cell_angle_gamma                 90.00
_cell_volume                      7299.8(5)
_cell_formula_units_Z             8
_cell_measurement_temperature     84(2)
_cell_measurement_reflns_used     ?
_cell_measurement_theta_min       ?
_cell_measurement_theta_max       ?

_exptl_crystal_description        block
_exptl_crystal_colour             blue
_exptl_crystal_size_max           0.74
_exptl_crystal_size_mid           0.60
_exptl_crystal_size_min           0.50
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     1.137
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              2640
_exptl_absorpt_coefficient_mu     0.121
_exptl_absorpt_correction_type    multi-scan
_exptl_absorpt_correction_T_min   0.9161
_exptl_absorpt_correction_T_max   0.9422
_exptl_absorpt_process_details    'R. Blessing, Acta Cryst. (1995) A51 33-38.'

_exptl_special_details
;
?
;

_diffrn_ambient_temperature       84(2)
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            MoK\a
_diffrn_radiation_source          'fine-focus sealed tube'
_diffrn_radiation_monochromator   graphite
_diffrn_measurement_device_type   'CCD area detector'
_diffrn_measurement_method        'phi and omega scans'
_diffrn_detector_area_resol_mean  ?
_diffrn_standards_number          ?
_diffrn_standards_interval_count  ?
_diffrn_standards_interval_time   ?
_diffrn_standards_decay_%         no
_diffrn_reflns_number             73747
_diffrn_reflns_av_R_equivalents   0.0579
_diffrn_reflns_av_sigmaI/netI     0.0368
_diffrn_reflns_limit_h_min        -21
_diffrn_reflns_limit_h_max        22
_diffrn_reflns_limit_k_min        -23
_diffrn_reflns_limit_k_max        23
_diffrn_reflns_limit_l_min        -32
_diffrn_reflns_limit_l_max        32
_diffrn_reflns_theta_min          1.86
_diffrn_reflns_theta_max          28.00
_reflns_number_total              9015
_reflns_number_gt                 7029
_reflns_threshold_expression      >2sigma(I)

_computing_data_collection        'Bruker SMART'
_computing_cell_refinement        'Bruker SMART'
_computing_data_reduction         'Bruker SAINT'
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics     'Bruker SHELXTL'
_computing_publication_material   'Bruker SHELXTL'

_refine_special_details
;
Refinement of F^2^ against ALL reflections.  The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0750P)^2^+5.0855P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary      direct
_atom_sites_solution_secondary    difmap
_atom_sites_solution_hydrogens    geom
_refine_ls_hydrogen_treatment     mixed
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        ?
_refine_ls_number_reflns          9015
_refine_ls_number_parameters      433
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.0748
_refine_ls_R_factor_gt            0.0578
_refine_ls_wR_factor_ref          0.1597
_refine_ls_wR_factor_gt           0.1510
_refine_ls_goodness_of_fit_ref    1.041
_refine_ls_restrained_S_all       1.041
_refine_ls_shift/su_max           0.001
_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
S1 S 0.72714(4) 0.14326(3) 0.5000 0.01878(14) Uani 1 2 d S . .
S2 S 0.61960(4) 0.22723(4) 0.0000 0.02479(16) Uani 1 2 d S . .
N1 N 0.67649(10) 0.07600(9) 0.40866(6) 0.0220(3) Uani 1 1 d . . .
N2 N 0.56323(11) 0.28912(10) 0.09212(7) 0.0287(4) Uani 1 1 d . . .
C1 C 0.81154(12) 0.25983(11) 0.47224(8) 0.0247(4) Uani 1 1 d . . .
H1B H 0.8379 0.2968 0.4510 0.030 Uiso 1 1 calc R . .
C2 C 0.76812(11) 0.19898(10) 0.44859(7) 0.0207(4) Uani 1 1 d . . .
C3 C 0.75935(11) 0.18444(10) 0.39299(7) 0.0220(4) Uani 1 1 d . . .
C4 C 0.71039(11) 0.12470(10) 0.37403(7) 0.0218(4) Uani 1 1 d . . .
C5 C 0.68937(12) 0.10759(11) 0.31726(8) 0.0240(4) Uani 1 1 d . . .
H5A H 0.7056 0.1340 0.2854 0.029 Uiso 1 1 calc R . .
C6 C 0.64243(12) 0.04685(11) 0.31941(8) 0.0251(4) Uani 1 1 d . . .
H6A H 0.6187 0.0220 0.2891 0.030 Uiso 1 1 calc R . .
C7 C 0.63460(11) 0.02619(11) 0.37686(7) 0.0214(4) Uani 1 1 d . . .
C8 C 0.59145(11) -0.03339(10) 0.39699(7) 0.0203(4) Uani 1 1 d . . .
H8A H 0.5672 -0.0650 0.3705 0.024 Uiso 1 1 calc R . .
C9 C 0.57908(10) -0.05285(10) 0.45261(8) 0.0199(4) Uani 1 1 d . . .
C10 C 0.60701(15) -0.01706(14) 0.5000 0.0191(5) Uani 1 2 d S . .
H10A H 0.6405 0.0258 0.5000 0.023 Uiso 1 2 calc SR . .
C11 C 0.53116(11) -0.11578(10) 0.47014(7) 0.0198(4) Uani 1 1 d . . .
C12 C 0.49372(11) -0.16598(10) 0.43549(8) 0.0230(4) Uani 1 1 d . . .
H12A H 0.4970 -0.1548 0.3975 0.028 Uiso 1 1 calc R . .
C13 C 0.45171(12) -0.23091(11) 0.44882(9) 0.0273(4) Uani 1 1 d . . .
H13A H 0.4324 -0.2590 0.4186 0.033 Uiso 1 1 calc R . .
C14 C 0.43446(18) -0.25976(16) 0.5000 0.0293(6) Uani 1 2 d S . .
H14A H 0.4068 -0.3060 0.5000 0.035 Uiso 1 2 calc SR . .
C15 C 0.80713(12) 0.22983(11) 0.35305(8) 0.0232(4) Uani 1 1 d . . .
C16 C 0.77395(12) 0.29231(11) 0.32716(8) 0.0264(4) Uani 1 1 d . . .
C17 C 0.82203(13) 0.33470(11) 0.29225(8) 0.0286(4) Uani 1 1 d . . .
H17A H 0.7996 0.3772 0.2748 0.034 Uiso 1 1 calc R . .
C18 C 0.90150(12) 0.31669(11) 0.28221(8) 0.0254(4) Uani 1 1 d . . .
C19 C 0.93279(12) 0.25358(11) 0.30750(8) 0.0259(4) Uani 1 1 d . . .
H19A H 0.9869 0.2400 0.3006 0.031 Uiso 1 1 calc R . .
C20 C 0.88685(12) 0.20976(11) 0.34274(8) 0.0245(4) Uani 1 1 d . . .
C21 C 0.68816(14) 0.31423(13) 0.33729(10) 0.0367(5) Uani 1 1 d . . .
H21A H 0.6753 0.3588 0.3158 0.055 Uiso 1 1 calc R . .
H21B H 0.6806 0.3249 0.3763 0.055 Uiso 1 1 calc R . .
H21C H 0.6527 0.2733 0.3264 0.055 Uiso 1 1 calc R . .
C22 C 0.95283(14) 0.36344(12) 0.24459(9) 0.0331(5) Uani 1 1 d . . .
H22A H 0.9212 0.4054 0.2307 0.050 Uiso 1 1 calc R . .
H22B H 0.9713 0.3329 0.2138 0.050 Uiso 1 1 calc R . .
H22C H 0.9993 0.3824 0.2649 0.050 Uiso 1 1 calc R . .
C23 C 0.92352(13) 0.14238(12) 0.36959(9) 0.0320(5) Uani 1 1 d . . .
H23A H 0.9793 0.1371 0.3576 0.048 Uiso 1 1 calc R . .
H23B H 0.8932 0.0978 0.3592 0.048 Uiso 1 1 calc R . .
H23C H 0.9219 0.1484 0.4095 0.048 Uiso 1 1 calc R . .
C24 C 0.72196(13) 0.12449(12) 0.02787(8) 0.0318(5) Uani 1 1 d . . .
H24A H 0.7542 0.0917 0.0491 0.038 Uiso 1 1 calc R . .
C25 C 0.66961(12) 0.17778(12) 0.05138(8) 0.0270(4) Uani 1 1 d . . .
C26 C 0.65959(12) 0.19114(11) 0.10713(8) 0.0264(4) Uani 1 1 d . . .
C27 C 0.60782(12) 0.24820(12) 0.12641(8) 0.0281(4) Uani 1 1 d . . .
C28 C 0.59681(13) 0.27233(13) 0.18302(9) 0.0311(5) Uani 1 1 d . . .
H28A H 0.6216 0.2521 0.2148 0.037 Uiso 1 1 calc R . .
C29 C 0.54394(13) 0.32940(13) 0.18092(9) 0.0333(5) Uani 1 1 d . . .
H29A H 0.5243 0.3574 0.2111 0.040 Uiso 1 1 calc R . .
C30 C 0.52286(13) 0.33976(12) 0.12347(8) 0.0296(4) Uani 1 1 d . . .
C31 C 0.47184(13) 0.39413(12) 0.10303(9) 0.0309(4) Uani 1 1 d . . .
H31A H 0.4462 0.4251 0.1293 0.037 Uiso 1 1 calc R . .
C32 C 0.45359(12) 0.40872(12) 0.04728(9) 0.0303(4) Uani 1 1 d . . .
C33 C 0.48324(18) 0.37422(17) 0.0000 0.0306(6) Uani 1 2 d S . .
H33A H 0.5188 0.3328 0.0000 0.037 Uiso 1 2 calc SR . .
C34 C 0.40164(13) 0.46913(12) 0.02965(9) 0.0316(5) Uani 1 1 d . . .
C35 C 0.36063(13) 0.51680(13) 0.06446(11) 0.0363(5) Uani 1 1 d . . .
H35A H 0.3672 0.5073 0.1025 0.044 Uiso 1 1 calc R . .
C36 C 0.31126(15) 0.57660(14) 0.05132(12) 0.0444(6) Uani 1 1 d . . .
H36A H 0.2892 0.6028 0.0816 0.053 Uiso 1 1 calc R . .
C37 C 0.2897(2) 0.60329(19) 0.0000 0.0456(9) Uani 1 2 d S . .
H37A H 0.2556 0.6457 0.0000 0.055 Uiso 1 2 calc SR . .
C38 C 0.70711(12) 0.14444(12) 0.14599(8) 0.0267(4) Uani 1 1 d . . .
C39 C 0.68379(13) 0.07083(13) 0.15678(8) 0.0297(4) Uani 1 1 d . . .
C40 C 0.73303(14) 0.02641(13) 0.18916(9) 0.0325(5) Uani 1 1 d . . .
H40A H 0.7182 -0.0240 0.1956 0.039 Uiso 1 1 calc R . .
C41 C 0.80351(13) 0.05371(13) 0.21253(8) 0.0326(5) Uani 1 1 d . . .
C42 C 0.82423(12) 0.12677(13) 0.20224(8) 0.0317(5) Uani 1 1 d . . .
H42A H 0.8714 0.1464 0.2187 0.038 Uiso 1 1 calc R . .
C43 C 0.77838(12) 0.17288(13) 0.16855(8) 0.0288(4) Uani 1 1 d . . .
C44 C 0.60781(15) 0.03926(14) 0.13313(11) 0.0421(6) Uani 1 1 d . . .
H44A H 0.6015 -0.0125 0.1451 0.063 Uiso 1 1 calc R . .
H44B H 0.6105 0.0410 0.0930 0.063 Uiso 1 1 calc R . .
H44C H 0.5619 0.0687 0.1458 0.063 Uiso 1 1 calc R . .
C45 C 0.85393(16) 0.00504(16) 0.24914(10) 0.0457(6) Uani 1 1 d . . .
H45A H 0.8299 -0.0447 0.2514 0.069 Uiso 1 1 calc R . .
H45B H 0.8565 0.0270 0.2859 0.069 Uiso 1 1 calc R . .
H45C H 0.9082 0.0011 0.2340 0.069 Uiso 1 1 calc R . .
C46 C 0.80671(15) 0.25023(14) 0.15512(10) 0.0390(5) Uani 1 1 d . . .
H46A H 0.8569 0.2603 0.1746 0.058 Uiso 1 1 calc R . .
H46B H 0.7659 0.2865 0.1664 0.058 Uiso 1 1 calc R . .
H46C H 0.8158 0.2544 0.1156 0.058 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
S1 0.0229(3) 0.0180(3) 0.0155(3) 0.000 0.000 -0.0037(2)
S2 0.0282(3) 0.0275(3) 0.0187(3) 0.000 0.000 0.0014(3)
N1 0.0268(8) 0.0208(8) 0.0182(7) -0.0007(6) 0.0002(6) -0.0038(6)
N2 0.0326(9) 0.0300(9) 0.0236(8) 0.0003(7) 0.0046(7) 0.0014(7)
C1 0.0260(10) 0.0212(9) 0.0269(10) 0.0010(7) 0.0014(8) -0.0080(7)
C2 0.0231(9) 0.0196(8) 0.0195(8) 0.0023(7) 0.0009(7) -0.0033(7)
C3 0.0253(9) 0.0207(9) 0.0201(9) 0.0020(7) 0.0018(7) -0.0017(7)
C4 0.0231(9) 0.0234(9) 0.0188(8) -0.0008(7) 0.0029(7) -0.0016(7)
C5 0.0276(10) 0.0272(10) 0.0172(8) 0.0013(7) 0.0028(7) -0.0012(8)
C6 0.0282(10) 0.0288(10) 0.0182(9) -0.0031(7) -0.0002(7) -0.0014(8)
C7 0.0221(9) 0.0235(9) 0.0185(8) -0.0025(7) -0.0002(7) -0.0005(7)
C8 0.0204(8) 0.0206(8) 0.0198(8) -0.0043(7) -0.0010(7) 0.0004(7)
C9 0.0176(8) 0.0174(8) 0.0246(9) -0.0011(7) 0.0012(7) 0.0010(7)
C10 0.0180(12) 0.0180(12) 0.0215(12) 0.000 0.000 0.0009(9)
C11 0.0178(8) 0.0178(8) 0.0237(9) 0.0006(7) -0.0003(7) 0.0019(7)
C12 0.0216(9) 0.0215(9) 0.0258(9) -0.0020(7) 0.0002(7) 0.0007(7)
C13 0.0233(9) 0.0241(9) 0.0346(11) -0.0055(8) -0.0035(8) -0.0016(8)
C14 0.0263(14) 0.0193(13) 0.0422(17) 0.000 0.000 -0.0046(11)
C15 0.0287(10) 0.0224(9) 0.0183(8) -0.0007(7) 0.0021(7) -0.0064(8)
C16 0.0317(10) 0.0267(10) 0.0209(9) 0.0020(7) 0.0041(8) -0.0033(8)
C17 0.0369(11) 0.0253(10) 0.0238(9) 0.0041(8) 0.0055(8) -0.0014(8)
C18 0.0334(10) 0.0244(9) 0.0184(9) -0.0025(7) 0.0047(8) -0.0073(8)
C19 0.0260(9) 0.0285(10) 0.0231(9) -0.0035(8) 0.0033(8) -0.0052(8)
C20 0.0289(10) 0.0246(9) 0.0199(9) -0.0027(7) 0.0001(7) -0.0039(8)
C21 0.0357(12) 0.0352(12) 0.0393(12) 0.0124(10) 0.0100(10) 0.0029(10)
C22 0.0395(12) 0.0325(11) 0.0273(10) 0.0014(9) 0.0077(9) -0.0078(9)
C23 0.0310(11) 0.0304(11) 0.0345(11) 0.0042(9) 0.0022(9) -0.0005(9)
C24 0.0331(11) 0.0361(11) 0.0261(10) 0.0022(9) -0.0013(8) 0.0074(9)
C25 0.0290(10) 0.0305(10) 0.0215(9) 0.0032(8) -0.0010(8) -0.0008(8)
C26 0.0260(10) 0.0311(10) 0.0222(9) 0.0018(8) 0.0004(8) -0.0033(8)
C27 0.0290(10) 0.0330(11) 0.0222(9) -0.0002(8) 0.0023(8) -0.0053(8)
C28 0.0302(10) 0.0394(12) 0.0235(10) -0.0010(9) 0.0030(8) -0.0055(9)
C29 0.0340(11) 0.0408(12) 0.0253(10) -0.0055(9) 0.0062(9) -0.0057(9)
C30 0.0296(10) 0.0325(11) 0.0266(10) -0.0022(8) 0.0073(8) -0.0040(8)
C31 0.0286(10) 0.0316(11) 0.0326(11) -0.0026(9) 0.0077(9) -0.0024(8)
C32 0.0241(10) 0.0303(11) 0.0365(12) -0.0005(9) 0.0026(8) -0.0032(8)
C33 0.0264(14) 0.0312(15) 0.0341(15) 0.000 0.000 -0.0003(12)
C34 0.0262(10) 0.0263(10) 0.0423(12) -0.0006(9) 0.0025(9) -0.0044(8)
C35 0.0303(11) 0.0305(11) 0.0482(13) -0.0033(10) 0.0038(10) -0.0052(9)
C36 0.0359(12) 0.0309(12) 0.0664(18) -0.0065(12) 0.0074(12) -0.0015(10)
C37 0.0327(17) 0.0262(16) 0.078(3) 0.000 0.000 0.0008(13)
C38 0.0275(10) 0.0356(11) 0.0172(9) 0.0010(8) 0.0027(7) -0.0008(8)
C39 0.0296(10) 0.0379(11) 0.0214(9) 0.0031(8) 0.0017(8) -0.0023(9)
C40 0.0395(12) 0.0339(11) 0.0241(10) 0.0034(8) 0.0031(9) 0.0016(9)
C41 0.0302(11) 0.0482(13) 0.0192(9) 0.0030(9) 0.0022(8) 0.0061(10)
C42 0.0258(10) 0.0519(14) 0.0173(9) -0.0020(9) 0.0002(8) -0.0005(9)
C43 0.0293(10) 0.0387(11) 0.0184(9) -0.0016(8) 0.0038(8) -0.0030(9)
C44 0.0430(13) 0.0435(14) 0.0398(13) 0.0079(11) -0.0086(11) -0.0110(11)
C45 0.0446(14) 0.0595(16) 0.0329(12) 0.0066(11) -0.0037(10) 0.0132(12)
C46 0.0380(12) 0.0476(14) 0.0312(11) 0.0018(10) -0.0012(10) -0.0116(10)

_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
S1 C2 1.7436(18) 6_556 ?
S1 C2 1.7436(18) . ?
S2 C25 1.748(2) . ?
S2 C25 1.748(2) 6 ?
N1 C4 1.341(2) . ?
N1 C7 1.374(2) . ?
N2 C27 1.339(3) . ?
N2 C30 1.365(3) . ?
C1 C1 1.355(4) 6_556 ?
C1 C2 1.432(3) . ?
C2 C3 1.389(3) . ?
C3 C4 1.424(3) . ?
C3 C15 1.499(3) . ?
C4 C5 1.462(3) . ?
C5 C6 1.343(3) . ?
C6 C7 1.456(3) . ?
C7 C8 1.379(3) . ?
C8 C9 1.417(3) . ?
C9 C10 1.402(2) . ?
C9 C11 1.448(2) . ?
C10 C9 1.402(2) 6_556 ?
C11 C12 1.384(3) . ?
C11 C11 1.457(4) 6_556 ?
C12 C13 1.398(3) . ?
C13 C14 1.382(2) . ?
C14 C13 1.382(2) 6_556 ?
C15 C20 1.400(3) . ?
C15 C16 1.401(3) . ?
C16 C17 1.395(3) . ?
C16 C21 1.504(3) . ?
C17 C18 1.386(3) . ?
C18 C19 1.391(3) . ?
C18 C22 1.510(3) . ?
C19 C20 1.394(3) . ?
C20 C23 1.505(3) . ?
C24 C24 1.360(4) 6 ?
C24 C25 1.416(3) . ?
C25 C26 1.391(3) . ?
C26 C27 1.419(3) . ?
C26 C38 1.493(3) . ?
C27 C28 1.459(3) . ?
C28 C29 1.352(3) . ?
C29 C30 1.457(3) . ?
C30 C31 1.387(3) . ?
C31 C32 1.418(3) . ?
C32 C33 1.399(3) . ?
C32 C34 1.453(3) . ?
C33 C32 1.399(3) 6 ?
C34 C35 1.386(3) . ?
C34 C34 1.447(5) 6 ?
C35 C36 1.390(3) . ?
C36 C37 1.388(3) . ?
C37 C36 1.388(3) 6 ?
C38 C39 1.402(3) . ?
C38 C43 1.405(3) . ?
C39 C40 1.390(3) . ?
C39 C44 1.503(3) . ?
C40 C41 1.395(3) . ?
C41 C42 1.379(3) . ?
C41 C45 1.506(3) . ?
C42 C43 1.395(3) . ?
C43 C46 1.502(3) . ?

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
C2 S1 C2 92.03(12) 6_556 . ?
C25 S2 C25 91.67(14) . 6 ?
C4 N1 C7 106.40(15) . . ?
C27 N2 C30 106.77(17) . . ?
C1 C1 C2 113.77(11) 6_556 . ?
C3 C2 C1 126.16(17) . . ?
C3 C2 S1 123.62(14) . . ?
C1 C2 S1 110.21(14) . . ?
C2 C3 C4 121.24(16) . . ?
C2 C3 C15 118.48(16) . . ?
C4 C3 C15 120.15(16) . . ?
N1 C4 C3 121.84(17) . . ?
N1 C4 C5 111.06(16) . . ?
C3 C4 C5 127.10(17) . . ?
C6 C5 C4 105.86(16) . . ?
C5 C6 C7 107.24(17) . . ?
N1 C7 C8 124.62(17) . . ?
N1 C7 C6 109.42(16) . . ?
C8 C7 C6 125.95(17) . . ?
C7 C8 C9 127.47(17) . . ?
C10 C9 C8 128.95(17) . . ?
C10 C9 C11 107.28(17) . . ?
C8 C9 C11 123.76(17) . . ?
C9 C10 C9 111.1(2) . 6_556 ?
C12 C11 C9 125.16(17) . . ?
C12 C11 C11 127.65(11) . 6_556 ?
C9 C11 C11 107.18(10) . 6_556 ?
C11 C12 C13 128.77(19) . . ?
C14 C13 C12 128.8(2) . . ?
C13 C14 C13 129.3(3) 6_556 . ?
C20 C15 C16 119.99(17) . . ?
C20 C15 C3 118.79(17) . . ?
C16 C15 C3 121.21(18) . . ?
C17 C16 C15 119.00(19) . . ?
C17 C16 C21 120.28(19) . . ?
C15 C16 C21 120.72(18) . . ?
C18 C17 C16 122.01(19) . . ?
C17 C18 C19 118.04(18) . . ?
C17 C18 C22 121.33(19) . . ?
C19 C18 C22 120.63(19) . . ?
C18 C19 C20 121.77(19) . . ?
C19 C20 C15 119.17(18) . . ?
C19 C20 C23 119.89(18) . . ?
C15 C20 C23 120.94(18) . . ?
C24 C24 C25 113.90(12) 6 . ?
C26 C25 C24 125.90(19) . . ?
C26 C25 S2 123.82(16) . . ?
C24 C25 S2 110.26(15) . . ?
C25 C26 C27 121.42(19) . . ?
C25 C26 C38 117.43(18) . . ?
C27 C26 C38 121.13(18) . . ?
N2 C27 C26 121.75(18) . . ?
N2 C27 C28 111.04(19) . . ?
C26 C27 C28 127.18(19) . . ?
C29 C28 C27 105.72(19) . . ?
C28 C29 C30 106.87(19) . . ?
N2 C30 C31 124.68(19) . . ?
N2 C30 C29 109.59(19) . . ?
C31 C30 C29 125.7(2) . . ?
C30 C31 C32 127.3(2) . . ?
C33 C32 C31 129.3(2) . . ?
C33 C32 C34 107.2(2) . . ?
C31 C32 C34 123.3(2) . . ?
C32 C33 C32 111.0(3) 6 . ?
C35 C34 C34 127.80(14) . 6 ?
C35 C34 C32 125.0(2) . . ?
C34 C34 C32 107.23(13) 6 . ?
C34 C35 C36 128.8(2) . . ?
C37 C36 C35 128.9(3) . . ?
C36 C37 C36 128.9(3) . 6 ?
C39 C38 C43 120.20(19) . . ?
C39 C38 C26 120.06(18) . . ?
C43 C38 C26 119.58(19) . . ?
C40 C39 C38 118.9(2) . . ?
C40 C39 C44 120.0(2) . . ?
C38 C39 C44 121.1(2) . . ?
C39 C40 C41 121.9(2) . . ?
C42 C41 C40 118.1(2) . . ?
C42 C41 C45 121.3(2) . . ?
C40 C41 C45 120.6(2) . . ?
C41 C42 C43 122.3(2) . . ?
C42 C43 C38 118.6(2) . . ?
C42 C43 C46 120.3(2) . . ?
C38 C43 C46 121.1(2) . . ?

_diffrn_measured_fraction_theta_max    0.999
_diffrn_reflns_theta_full              28.00
_diffrn_measured_fraction_theta_full   0.999
_refine_diff_density_max    0.415
_refine_diff_density_min   -0.308
_refine_diff_density_rms    0.063
_publ_requested_journal        'test'