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


data_x

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
1-Acetyl-3-phenyl-5-(9-anthryl)-2-pyrazoline. 2,2-bis(4-hydroxyphenyl)propane cocrystal 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H36 N2 O3'
_chemical_formula_weight         592.71

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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P21/C

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

_cell_length_a                   11.478(2)
_cell_length_b                   15.142(3)
_cell_length_c                   19.266(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 101.27(3)
_cell_angle_gamma                90.00
_cell_volume                     3283.9(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    25
_cell_measurement_theta_min      9
_cell_measurement_theta_max      13

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.199
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1256
_exptl_absorpt_coefficient_mu    0.075
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  0.9777
_exptl_absorpt_correction_T_max  0.9925
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_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  'Nonius CAD4'
_diffrn_measurement_method       ω/2θ
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         3
_diffrn_standards_interval_count 200
_diffrn_standards_interval_time  2h
_diffrn_standards_decay_%        1
_diffrn_reflns_number            6347
_diffrn_reflns_av_R_equivalents  0.0570
_diffrn_reflns_av_sigmaI/netI    0.0770
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.72
_diffrn_reflns_theta_max         25.39
_reflns_number_total             6030
_reflns_number_gt                2827
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0830P)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    mixed
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0069(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         6030
_refine_ls_number_parameters     410
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1580
_refine_ls_R_factor_gt           0.0659
_refine_ls_wR_factor_ref         0.1906
_refine_ls_wR_factor_gt          0.1466
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_restrained_S_all      1.003
_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
N1 N 0.1151(2) 0.62599(18) 0.14762(14) 0.0613(8) Uani 1 1 d . . .
C1 C -0.1644(3) 0.7419(2) 0.07255(16) 0.0561(9) Uani 1 1 d . . .
O1 O 0.0689(2) 0.61383(19) 0.03054(13) 0.0918(9) Uani 1 1 d . . .
N2 N 0.1907(2) 0.61146(18) 0.21269(15) 0.0636(8) Uani 1 1 d . . .
C2 C -0.2420(3) 0.6673(3) 0.06219(19) 0.0698(10) Uani 1 1 d . . .
H2B H -0.2160 0.6140 0.0838 0.084 Uiso 1 1 calc R . .
C3 C -0.3536(4) 0.6722(3) 0.0212(2) 0.0846(13) Uani 1 1 d . . .
H3A H -0.4015 0.6221 0.0148 0.102 Uiso 1 1 calc R . .
C4 C -0.3962(4) 0.7513(4) -0.0111(2) 0.0836(13) Uani 1 1 d . . .
H4A H -0.4726 0.7538 -0.0383 0.100 Uiso 1 1 calc R . .
C5 C -0.3274(4) 0.8241(3) -0.00294(19) 0.0764(12) Uani 1 1 d . . .
H5A H -0.3570 0.8764 -0.0247 0.092 Uiso 1 1 calc R . .
C6 C -0.2098(3) 0.8222(3) 0.03847(16) 0.0592(10) Uani 1 1 d . . .
C7 C -0.1399(3) 0.8970(3) 0.04699(18) 0.0667(10) Uani 1 1 d . . .
H7A H -0.1702 0.9489 0.0247 0.080 Uiso 1 1 calc R . .
C8 C -0.0254(3) 0.8974(2) 0.08792(17) 0.0564(9) Uani 1 1 d . . .
C9 C 0.0441(4) 0.9754(3) 0.0956(2) 0.0734(11) Uani 1 1 d . . .
H9A H 0.0126 1.0267 0.0728 0.088 Uiso 1 1 calc R . .
C10 C 0.1560(4) 0.9772(3) 0.1357(2) 0.0783(11) Uani 1 1 d . . .
H10A H 0.2002 1.0291 0.1408 0.094 Uiso 1 1 calc R . .
C11 C 0.2029(3) 0.8994(3) 0.1688(2) 0.0731(11) Uani 1 1 d . . .
H11A H 0.2800 0.8997 0.1952 0.088 Uiso 1 1 calc R . .
C12 C 0.1392(3) 0.8234(2) 0.16367(17) 0.0613(10) Uani 1 1 d . . .
H12A H 0.1730 0.7736 0.1877 0.074 Uiso 1 1 calc R . .
C13 C 0.0212(3) 0.8178(2) 0.12213(16) 0.0521(8) Uani 1 1 d . . .
C14 C -0.0486(3) 0.7404(2) 0.11492(16) 0.0526(9) Uani 1 1 d . . .
C15 C -0.0059(3) 0.6560(2) 0.15452(18) 0.0598(9) Uani 1 1 d . . .
H15A H -0.057(3) 0.604(2) 0.1371(17) 0.072 Uiso 1 1 d . . .
C16 C 0.0092(3) 0.6613(2) 0.23566(18) 0.0689(10) Uani 1 1 d . . .
H16A H -0.0017 0.7214 0.2507 0.083 Uiso 1 1 calc R . .
H16B H -0.0473 0.6231 0.2525 0.083 Uiso 1 1 calc R . .
C17 C 0.1336(3) 0.6308(2) 0.26236(18) 0.0596(9) Uani 1 1 d . . .
C18 C 0.1918(4) 0.6250(2) 0.33729(18) 0.0662(10) Uani 1 1 d . . .
C19 C 0.1390(4) 0.6643(3) 0.3889(2) 0.0830(12) Uani 1 1 d . . .
H19A H 0.0654 0.6916 0.3761 0.100 Uiso 1 1 calc R . .
C20 C 0.1969(6) 0.6625(4) 0.4597(2) 0.1064(17) Uani 1 1 d . . .
H20A H 0.1628 0.6898 0.4941 0.128 Uiso 1 1 calc R . .
C21 C 0.3045(6) 0.6201(4) 0.4785(3) 0.117(2) Uani 1 1 d . . .
H21A H 0.3429 0.6186 0.5257 0.140 Uiso 1 1 calc R . .
C22 C 0.3545(4) 0.5807(3) 0.4284(3) 0.1034(16) Uani 1 1 d . . .
H22A H 0.4271 0.5520 0.4417 0.124 Uiso 1 1 calc R . .
C23 C 0.2991(4) 0.5824(3) 0.3576(2) 0.0816(12) Uani 1 1 d . . .
H23A H 0.3344 0.5548 0.3238 0.098 Uiso 1 1 calc R . .
C24 C 0.1442(3) 0.6049(2) 0.0856(2) 0.0703(11) Uani 1 1 d . . .
C25 C 0.2682(3) 0.5731(3) 0.0851(2) 0.1125(18) Uani 1 1 d . . .
H25A H 0.2758 0.5604 0.0373 0.169 Uiso 1 1 calc R . .
H25B H 0.2836 0.5205 0.1132 0.169 Uiso 1 1 calc R . .
H25C H 0.3242 0.6180 0.1044 0.169 Uiso 1 1 calc R . .
O2 O 0.0659(2) 0.58992(19) -0.10553(12) 0.0875(9) Uani 1 1 d . . .
H2C H 0.0687 0.5963 -0.0630 0.131 Uiso 1 1 calc R . .
O3 O -0.7227(2) 0.5303(2) -0.11853(18) 0.1200(12) Uani 1 1 d . . .
H3B H -0.7823 0.5603 -0.1190 0.180 Uiso 1 1 calc R . .
C26 C -0.2273(3) 0.6911(3) -0.14709(19) 0.0816(13) Uani 1 1 d . . .
H26A H -0.2788 0.7218 -0.1240 0.098 Uiso 1 1 calc R . .
C27 C -0.1194(3) 0.6646(3) -0.10853(19) 0.0812(13) Uani 1 1 d . . .
H27A H -0.0987 0.6770 -0.0604 0.097 Uiso 1 1 calc R . .
C28 C -0.0418(3) 0.6191(2) -0.14235(17) 0.0620(10) Uani 1 1 d . . .
C29 C -0.0723(3) 0.6041(2) -0.21331(18) 0.0619(10) Uani 1 1 d . . .
H29A H -0.0192 0.5753 -0.2364 0.074 Uiso 1 1 calc R . .
C30 C -0.1817(3) 0.6312(2) -0.25137(17) 0.0619(10) Uani 1 1 d . . .
H30A H -0.2010 0.6202 -0.2998 0.074 Uiso 1 1 calc R . .
C31 C -0.2627(3) 0.6742(2) -0.21859(17) 0.0604(9) Uani 1 1 d . . .
C32 C -0.3876(3) 0.7034(3) -0.25516(18) 0.0669(10) Uani 1 1 d . . .
C33 C -0.3931(4) 0.8049(3) -0.2540(3) 0.1102(17) Uani 1 1 d . . .
H33A H -0.3745 0.8253 -0.2059 0.165 Uiso 1 1 calc R . .
H33B H -0.4715 0.8241 -0.2756 0.165 Uiso 1 1 calc R . .
H33C H -0.3366 0.8287 -0.2797 0.165 Uiso 1 1 calc R . .
C34 C -0.4180(3) 0.6728(3) -0.33314(18) 0.1016(16) Uani 1 1 d . . .
H34A H -0.4961 0.6930 -0.3544 0.152 Uiso 1 1 calc R . .
H34B H -0.4155 0.6095 -0.3350 0.152 Uiso 1 1 calc R . .
H34C H -0.3611 0.6969 -0.3585 0.152 Uiso 1 1 calc R . .
C35 C -0.4790(3) 0.6613(2) -0.21605(16) 0.0530(8) Uani 1 1 d . . .
C36 C -0.4720(3) 0.5720(3) -0.20209(19) 0.0671(10) Uani 1 1 d . . .
H36A H -0.4113 0.5393 -0.2153 0.081 Uiso 1 1 calc R . .
C37 C -0.5528(3) 0.5298(3) -0.1690(2) 0.0774(11) Uani 1 1 d . . .
H37A H -0.5460 0.4695 -0.1600 0.093 Uiso 1 1 calc R . .
C38 C -0.6432(3) 0.5768(3) -0.1492(2) 0.0672(10) Uani 1 1 d . . .
C39 C -0.6516(3) 0.6648(2) -0.16181(18) 0.0625(10) Uani 1 1 d . . .
H39A H -0.7123 0.6971 -0.1482 0.075 Uiso 1 1 calc R . .
C40 C -0.5701(3) 0.7068(2) -0.19481(17) 0.0590(9) Uani 1 1 d . . .
H40A H -0.5770 0.7673 -0.2029 0.071 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
N1 C24 1.341(4) . ?
N1 N2 1.396(3) . ?
N1 C15 1.491(4) . ?
C1 C14 1.418(4) . ?
C1 C2 1.428(5) . ?
C1 C6 1.431(5) . ?
O1 C24 1.238(4) . ?
N2 C17 1.295(4) . ?
C2 C3 1.369(5) . ?
C2 H2B 0.9300 . ?
C3 C4 1.394(6) . ?
C3 H3A 0.9300 . ?
C4 C5 1.347(5) . ?
C4 H4A 0.9300 . ?
C5 C6 1.428(5) . ?
C5 H5A 0.9300 . ?
C6 C7 1.379(5) . ?
C7 C8 1.395(5) . ?
C7 H7A 0.9300 . ?
C8 C9 1.417(5) . ?
C8 C13 1.427(4) . ?
C9 C10 1.363(5) . ?
C9 H9A 0.9300 . ?
C10 C11 1.397(5) . ?
C10 H10A 0.9300 . ?
C11 C12 1.356(4) . ?
C11 H11A 0.9300 . ?
C12 C13 1.435(4) . ?
C12 H12A 0.9300 . ?
C13 C14 1.411(4) . ?
C14 C15 1.519(5) . ?
C15 C16 1.541(5) . ?
C15 H15A 1.00(3) . ?
C16 C17 1.493(5) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 C18 1.470(5) . ?
C18 C23 1.377(5) . ?
C18 C19 1.394(5) . ?
C19 C20 1.397(6) . ?
C19 H19A 0.9300 . ?
C20 C21 1.375(7) . ?
C20 H20A 0.9300 . ?
C21 C22 1.354(7) . ?
C21 H21A 0.9300 . ?
C22 C23 1.390(5) . ?
C22 H22A 0.9300 . ?
C23 H23A 0.9300 . ?
C24 C25 1.504(5) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
O2 C28 1.373(4) . ?
O2 H2C 0.8200 . ?
O3 C38 1.374(4) . ?
O3 H3B 0.8200 . ?
C26 C27 1.374(5) . ?
C26 C31 1.382(5) . ?
C26 H26A 0.9300 . ?
C27 C28 1.384(5) . ?
C27 H27A 0.9300 . ?
C28 C29 1.362(4) . ?
C29 C30 1.387(4) . ?
C29 H29A 0.9300 . ?
C30 C31 1.385(4) . ?
C30 H30A 0.9300 . ?
C31 C32 1.534(4) . ?
C32 C33 1.539(5) . ?
C32 C35 1.543(5) . ?
C32 C34 1.546(5) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 C36 1.377(5) . ?
C35 C40 1.380(4) . ?
C36 C37 1.382(5) . ?
C36 H36A 0.9300 . ?
C37 C38 1.371(5) . ?
C37 H37A 0.9300 . ?
C38 C39 1.355(5) . ?
C39 C40 1.384(4) . ?
C39 H39A 0.9300 . ?
C40 H40A 0.9300 . ?

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
C24 N1 N2 122.9(3) . . ?
C24 N1 C15 123.4(3) . . ?
N2 N1 C15 113.2(3) . . ?
C14 C1 C2 123.8(3) . . ?
C14 C1 C6 119.6(3) . . ?
C2 C1 C6 116.6(3) . . ?
C17 N2 N1 108.2(3) . . ?
C3 C2 C1 121.7(4) . . ?
C3 C2 H2B 119.2 . . ?
C1 C2 H2B 119.2 . . ?
C2 C3 C4 120.8(4) . . ?
C2 C3 H3A 119.6 . . ?
C4 C3 H3A 119.6 . . ?
C5 C4 C3 120.3(4) . . ?
C5 C4 H4A 119.9 . . ?
C3 C4 H4A 119.9 . . ?
C4 C5 C6 121.2(4) . . ?
C4 C5 H5A 119.4 . . ?
C6 C5 H5A 119.4 . . ?
C7 C6 C5 121.0(4) . . ?
C7 C6 C1 119.5(3) . . ?
C5 C6 C1 119.5(4) . . ?
C6 C7 C8 122.2(3) . . ?
C6 C7 H7A 118.9 . . ?
C8 C7 H7A 118.9 . . ?
C7 C8 C9 120.8(3) . . ?
C7 C8 C13 119.0(3) . . ?
C9 C8 C13 120.2(3) . . ?
C10 C9 C8 121.7(4) . . ?
C10 C9 H9A 119.2 . . ?
C8 C9 H9A 119.2 . . ?
C9 C10 C11 118.5(4) . . ?
C9 C10 H10A 120.7 . . ?
C11 C10 H10A 120.7 . . ?
C12 C11 C10 121.9(4) . . ?
C12 C11 H11A 119.1 . . ?
C10 C11 H11A 119.1 . . ?
C11 C12 C13 121.9(3) . . ?
C11 C12 H12A 119.1 . . ?
C13 C12 H12A 119.1 . . ?
C14 C13 C8 120.1(3) . . ?
C14 C13 C12 124.1(3) . . ?
C8 C13 C12 115.8(3) . . ?
C13 C14 C1 119.6(3) . . ?
C13 C14 C15 121.9(3) . . ?
C1 C14 C15 118.5(3) . . ?
N1 C15 C14 115.2(3) . . ?
N1 C15 C16 100.6(3) . . ?
C14 C15 C16 115.3(3) . . ?
N1 C15 H15A 103.4(19) . . ?
C14 C15 H15A 112.2(19) . . ?
C16 C15 H15A 108.9(19) . . ?
C17 C16 C15 104.1(3) . . ?
C17 C16 H16A 110.9 . . ?
C15 C16 H16A 110.9 . . ?
C17 C16 H16B 110.9 . . ?
C15 C16 H16B 110.9 . . ?
H16A C16 H16B 109.0 . . ?
N2 C17 C18 120.9(3) . . ?
N2 C17 C16 113.8(3) . . ?
C18 C17 C16 125.3(3) . . ?
C23 C18 C19 119.2(4) . . ?
C23 C18 C17 121.1(4) . . ?
C19 C18 C17 119.8(4) . . ?
C18 C19 C20 119.9(5) . . ?
C18 C19 H19A 120.1 . . ?
C20 C19 H19A 120.1 . . ?
C21 C20 C19 119.8(5) . . ?
C21 C20 H20A 120.1 . . ?
C19 C20 H20A 120.1 . . ?
C22 C21 C20 120.2(5) . . ?
C22 C21 H21A 119.9 . . ?
C20 C21 H21A 119.9 . . ?
C21 C22 C23 121.0(5) . . ?
C21 C22 H22A 119.5 . . ?
C23 C22 H22A 119.5 . . ?
C18 C23 C22 120.0(4) . . ?
C18 C23 H23A 120.0 . . ?
C22 C23 H23A 120.0 . . ?
O1 C24 N1 118.9(3) . . ?
O1 C24 C25 122.2(3) . . ?
N1 C24 C25 118.9(3) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C28 O2 H2C 109.5 . . ?
C38 O3 H3B 109.5 . . ?
C27 C26 C31 122.9(3) . . ?
C27 C26 H26A 118.5 . . ?
C31 C26 H26A 118.5 . . ?
C26 C27 C28 119.0(3) . . ?
C26 C27 H27A 120.5 . . ?
C28 C27 H27A 120.5 . . ?
C29 C28 O2 119.5(3) . . ?
C29 C28 C27 119.6(3) . . ?
O2 C28 C27 120.9(3) . . ?
C28 C29 C30 120.6(3) . . ?
C28 C29 H29A 119.7 . . ?
C30 C29 H29A 119.7 . . ?
C31 C30 C29 121.2(3) . . ?
C31 C30 H30A 119.4 . . ?
C29 C30 H30A 119.4 . . ?
C26 C31 C30 116.7(3) . . ?
C26 C31 C32 118.1(3) . . ?
C30 C31 C32 125.2(3) . . ?
C31 C32 C33 108.5(3) . . ?
C31 C32 C35 108.7(3) . . ?
C33 C32 C35 111.8(3) . . ?
C31 C32 C34 111.9(3) . . ?
C33 C32 C34 108.2(3) . . ?
C35 C32 C34 107.8(3) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C35 C40 116.8(3) . . ?
C36 C35 C32 118.8(3) . . ?
C40 C35 C32 124.4(3) . . ?
C35 C36 C37 121.7(3) . . ?
C35 C36 H36A 119.1 . . ?
C37 C36 H36A 119.1 . . ?
C38 C37 C36 120.0(4) . . ?
C38 C37 H37A 120.0 . . ?
C36 C37 H37A 120.0 . . ?
C39 C38 C37 119.4(3) . . ?
C39 C38 O3 123.4(3) . . ?
C37 C38 O3 117.1(4) . . ?
C38 C39 C40 120.3(3) . . ?
C38 C39 H39A 119.9 . . ?
C40 C39 H39A 119.9 . . ?
C35 C40 C39 121.7(3) . . ?
C35 C40 H40A 119.1 . . ?
C39 C40 H40A 119.1 . . ?

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
C24 N1 N2 C17 -174.1(3) . . . . ?
C15 N1 N2 C17 -1.6(4) . . . . ?
C14 C1 C2 C3 179.4(3) . . . . ?
C6 C1 C2 C3 0.6(5) . . . . ?
C1 C2 C3 C4 -1.1(6) . . . . ?
C2 C3 C4 C5 0.7(6) . . . . ?
C3 C4 C5 C6 0.1(6) . . . . ?
C4 C5 C6 C7 -179.6(3) . . . . ?
C4 C5 C6 C1 -0.6(5) . . . . ?
C14 C1 C6 C7 0.4(5) . . . . ?
C2 C1 C6 C7 179.2(3) . . . . ?
C14 C1 C6 C5 -178.6(3) . . . . ?
C2 C1 C6 C5 0.2(4) . . . . ?
C5 C6 C7 C8 179.1(3) . . . . ?
C1 C6 C7 C8 0.1(5) . . . . ?
C6 C7 C8 C9 -180.0(3) . . . . ?
C6 C7 C8 C13 0.0(5) . . . . ?
C7 C8 C9 C10 179.7(3) . . . . ?
C13 C8 C9 C10 -0.3(5) . . . . ?
C8 C9 C10 C11 0.9(6) . . . . ?
C9 C10 C11 C12 -1.7(6) . . . . ?
C10 C11 C12 C13 1.9(6) . . . . ?
C7 C8 C13 C14 -0.6(4) . . . . ?
C9 C8 C13 C14 179.4(3) . . . . ?
C7 C8 C13 C12 -179.6(3) . . . . ?
C9 C8 C13 C12 0.4(4) . . . . ?
C11 C12 C13 C14 179.9(3) . . . . ?
C11 C12 C13 C8 -1.2(5) . . . . ?
C8 C13 C14 C1 1.1(4) . . . . ?
C12 C13 C14 C1 180.0(3) . . . . ?
C8 C13 C14 C15 -175.6(3) . . . . ?
C12 C13 C14 C15 3.3(5) . . . . ?
C2 C1 C14 C13 -179.7(3) . . . . ?
C6 C1 C14 C13 -0.9(4) . . . . ?
C2 C1 C14 C15 -2.9(5) . . . . ?
C6 C1 C14 C15 175.9(3) . . . . ?
C24 N1 C15 C14 -60.7(4) . . . . ?
N2 N1 C15 C14 126.9(3) . . . . ?
C24 N1 C15 C16 174.7(3) . . . . ?
N2 N1 C15 C16 2.2(4) . . . . ?
C13 C14 C15 N1 -51.0(4) . . . . ?
C1 C14 C15 N1 132.3(3) . . . . ?
C13 C14 C15 C16 65.6(4) . . . . ?
C1 C14 C15 C16 -111.1(3) . . . . ?
N1 C15 C16 C17 -1.9(3) . . . . ?
C14 C15 C16 C17 -126.5(3) . . . . ?
N1 N2 C17 C18 -177.9(3) . . . . ?
N1 N2 C17 C16 0.2(4) . . . . ?
C15 C16 C17 N2 1.2(4) . . . . ?
C15 C16 C17 C18 179.2(3) . . . . ?
N2 C17 C18 C23 -13.2(5) . . . . ?
C16 C17 C18 C23 168.9(3) . . . . ?
N2 C17 C18 C19 165.7(3) . . . . ?
C16 C17 C18 C19 -12.2(5) . . . . ?
C23 C18 C19 C20 2.1(6) . . . . ?
C17 C18 C19 C20 -176.9(3) . . . . ?
C18 C19 C20 C21 -1.5(6) . . . . ?
C19 C20 C21 C22 0.3(7) . . . . ?
C20 C21 C22 C23 0.3(8) . . . . ?
C19 C18 C23 C22 -1.4(5) . . . . ?
C17 C18 C23 C22 177.5(3) . . . . ?
C21 C22 C23 C18 0.3(6) . . . . ?
N2 N1 C24 O1 174.7(3) . . . . ?
C15 N1 C24 O1 2.9(6) . . . . ?
N2 N1 C24 C25 -6.6(5) . . . . ?
C15 N1 C24 C25 -178.4(4) . . . . ?
C31 C26 C27 C28 0.2(7) . . . . ?
C26 C27 C28 C29 2.1(6) . . . . ?
C26 C27 C28 O2 -178.7(4) . . . . ?
O2 C28 C29 C30 178.5(3) . . . . ?
C27 C28 C29 C30 -2.2(5) . . . . ?
C28 C29 C30 C31 0.1(5) . . . . ?
C27 C26 C31 C30 -2.2(6) . . . . ?
C27 C26 C31 C32 177.2(4) . . . . ?
C29 C30 C31 C26 2.1(5) . . . . ?
C29 C30 C31 C32 -177.3(3) . . . . ?
C26 C31 C32 C33 65.7(4) . . . . ?
C30 C31 C32 C33 -115.0(4) . . . . ?
C26 C31 C32 C35 -56.2(5) . . . . ?
C30 C31 C32 C35 123.2(4) . . . . ?
C26 C31 C32 C34 -175.0(4) . . . . ?
C30 C31 C32 C34 4.3(5) . . . . ?
C31 C32 C35 C36 -49.4(4) . . . . ?
C33 C32 C35 C36 -169.2(3) . . . . ?
C34 C32 C35 C36 72.0(4) . . . . ?
C31 C32 C35 C40 131.9(3) . . . . ?
C33 C32 C35 C40 12.1(5) . . . . ?
C34 C32 C35 C40 -106.7(4) . . . . ?
C40 C35 C36 C37 0.5(5) . . . . ?
C32 C35 C36 C37 -178.3(3) . . . . ?
C35 C36 C37 C38 0.2(6) . . . . ?
C36 C37 C38 C39 -0.7(6) . . . . ?
C36 C37 C38 O3 178.0(4) . . . . ?
C37 C38 C39 C40 0.5(6) . . . . ?
O3 C38 C39 C40 -178.1(3) . . . . ?
C36 C35 C40 C39 -0.7(5) . . . . ?
C32 C35 C40 C39 178.0(3) . . . . ?
C38 C39 C40 C35 0.2(5) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.39
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.161
_refine_diff_density_min         -0.166
_refine_diff_density_rms         0.037
_database_code_depnum_ccdc_archive 'CCDC 968811'

data_x

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
1-acetyl-3-phenyl-5-(9-anthryl)-2-pyrazoline.chloroform solvate
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H21 Cl3 N2 O'
_chemical_formula_weight         483.80

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   P21/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                   13.383(3)
_cell_length_b                   9.766(2)
_cell_length_c                   18.670(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 100.97(3)
_cell_angle_gamma                90.00
_cell_volume                     2395.5(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.341
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1000
_exptl_absorpt_coefficient_mu    0.404
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.9236
_exptl_absorpt_correction_T_max  0.9607
_exptl_absorpt_process_details   '(North, Phillips & Mathews,1968)'

_exptl_special_details           
; 
 ? 
;

_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  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            4432
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0689
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.73
_diffrn_reflns_theta_max         25.50
_reflns_number_total             4432
_reflns_number_gt                1984
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0600P)²+0.2000P] where P=(Fo²+2Fc²)/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         4432
_refine_ls_number_parameters     289
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.1820
_refine_ls_R_factor_gt           0.0741
_refine_ls_wR_factor_ref         0.1697
_refine_ls_wR_factor_gt          0.1330
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_restrained_S_all      1.009
_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
O1 O 0.58186(19) -0.2277(3) 0.25712(15) 0.0858(8) Uani 1 1 d . . .
N2 N 0.6276(2) -0.0795(3) 0.09465(15) 0.0664(8) Uani 1 1 d . . .
C1 C 0.7299(3) 0.0437(3) 0.35018(18) 0.0572(8) Uani 1 1 d U . .
N1 N 0.6255(2) -0.1007(3) 0.16861(14) 0.0628(8) Uani 1 1 d . . .
C2 C 0.8106(3) -0.0587(4) 0.3743(2) 0.0742(11) Uani 1 1 d . . .
H2A H 0.8293 -0.1176 0.3399 0.089 Uiso 1 1 calc R . .
Cl2 Cl 0.3490(2) -0.2767(2) 0.3397(2) 0.335(2) Uani 1 1 d . . .
Cl3 Cl 0.34743(15) 0.0065(2) 0.31881(10) 0.1829(8) Uani 1 1 d . . .
C3 C 0.8566(3) -0.0691(5) 0.4422(2) 0.0911(13) Uani 1 1 d . . .
H3A H 0.9084 -0.1331 0.4547 0.109 Uiso 1 1 calc R . .
Cl1 Cl 0.48767(15) -0.1000(3) 0.43049(12) 0.2255(11) Uani 1 1 d . . .
C4 C 0.8295(4) 0.0151(5) 0.4978(2) 0.0977(14) Uani 1 1 d . . .
H4A H 0.8616 0.0044 0.5463 0.117 Uiso 1 1 calc R . .
C5 C 0.7564(3) 0.1104(5) 0.4790(2) 0.0887(13) Uani 1 1 d . . .
H5A H 0.7394 0.1662 0.5153 0.106 Uiso 1 1 calc R . .
C6 C 0.7040(3) 0.1293(4) 0.4055(2) 0.0686(10) Uani 1 1 d U . .
C7 C 0.6304(3) 0.2250(4) 0.3890(2) 0.0761(11) Uani 1 1 d U . .
H7A H 0.6157 0.2801 0.4263 0.091 Uiso 1 1 calc R . .
C8 C 0.5754(3) 0.2446(4) 0.3179(2) 0.0671(10) Uani 1 1 d U . .
C9 C 0.5003(3) 0.3451(4) 0.3025(2) 0.0823(12) Uani 1 1 d . . .
H9A H 0.4882 0.4017 0.3400 0.099 Uiso 1 1 calc R . .
C10 C 0.4429(3) 0.3632(4) 0.2325(3) 0.0887(13) Uani 1 1 d . . .
H10A H 0.3916 0.4287 0.2230 0.106 Uiso 1 1 calc R . .
C11 C 0.4662(3) 0.2762(4) 0.1750(3) 0.0912(13) Uani 1 1 d . . .
H11A H 0.4300 0.2853 0.1276 0.109 Uiso 1 1 calc R . .
C12 C 0.5424(3) 0.1796(4) 0.1912(2) 0.0700(10) Uani 1 1 d U . .
H12A H 0.5562 0.1253 0.1534 0.084 Uiso 1 1 calc R . .
C13 C 0.5996(3) 0.1587(4) 0.26042(18) 0.0588(9) Uani 1 1 d U . .
C14 C 0.6764(2) 0.0580(3) 0.27825(18) 0.0572(8) Uani 1 1 d . . .
C15 C 0.7065(2) -0.0277(3) 0.21526(17) 0.0589(9) Uani 1 1 d . . .
H15A H 0.7565 -0.0960 0.2378 0.071 Uiso 1 1 calc R . .
C16 C 0.7565(3) 0.0566(4) 0.16197(17) 0.0666(10) Uani 1 1 d . . .
H16A H 0.7454 0.1540 0.1668 0.080 Uiso 1 1 calc R . .
H16B H 0.8290 0.0386 0.1683 0.080 Uiso 1 1 calc R . .
C17 C 0.6994(2) 0.0016(3) 0.09069(19) 0.0576(8) Uani 1 1 d . . .
C18 C 0.5711(3) -0.2045(4) 0.1921(2) 0.0675(10) Uani 1 1 d . . .
C19 C 0.5042(3) -0.2842(4) 0.1353(2) 0.0921(13) Uani 1 1 d . . .
H19A H 0.4714 -0.3553 0.1577 0.138 Uiso 1 1 calc R . .
H19B H 0.5441 -0.3244 0.1031 0.138 Uiso 1 1 calc R . .
H19C H 0.4537 -0.2249 0.1080 0.138 Uiso 1 1 calc R . .
C20 C 0.7221(3) 0.0474(4) 0.0200(2) 0.0736(10) Uani 1 1 d . . .
C21 C 0.6707(3) -0.0079(4) -0.0440(2) 0.0763(11) Uani 1 1 d . . .
H21A H 0.6198 -0.0720 -0.0424 0.092 Uiso 1 1 calc R . .
C22 C 0.6919(3) 0.0283(5) -0.1101(2) 0.0867(12) Uani 1 1 d . . .
H22A H 0.6563 -0.0115 -0.1527 0.104 Uiso 1 1 calc R . .
C23 C 0.7649(3) 0.1222(5) -0.1132(3) 0.0993(15) Uani 1 1 d . . .
H23A H 0.7783 0.1496 -0.1581 0.119 Uiso 1 1 calc R . .
C24 C 0.8194(4) 0.1772(6) -0.0500(3) 0.1242(19) Uani 1 1 d . . .
H24A H 0.8728 0.2373 -0.0518 0.149 Uiso 1 1 calc R . .
C25 C 0.7952(3) 0.1436(5) 0.0148(2) 0.1007(15) Uani 1 1 d . . .
H25A H 0.8289 0.1867 0.0570 0.121 Uiso 1 1 calc R . .
C26 C 0.4236(4) -0.1346(7) 0.3439(3) 0.134(2) Uani 1 1 d . . .
H26A H 0.4721 -0.1449 0.3110 0.161 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
O1 C18 1.217(4) . ?
N2 C17 1.258(4) . ?
N2 N1 1.402(3) . ?
C1 C14 1.404(4) . ?
C1 C6 1.422(4) . ?
C1 C2 1.478(5) . ?
N1 C18 1.368(4) . ?
N1 C15 1.443(4) . ?
C2 C3 1.304(5) . ?
C2 H2A 0.9300 . ?
Cl2 C26 1.703(6) . ?
Cl3 C26 1.725(6) . ?
C3 C4 1.425(6) . ?
C3 H3A 0.9300 . ?
Cl1 C26 1.713(5) . ?
C4 C5 1.348(5) . ?
C4 H4A 0.9300 . ?
C5 C6 1.429(5) . ?
C5 H5A 0.9300 . ?
C6 C7 1.349(5) . ?
C7 C8 1.404(5) . ?
C7 H7A 0.9300 . ?
C8 C9 1.395(5) . ?
C8 C13 1.446(4) . ?
C9 C10 1.396(5) . ?
C9 H9A 0.9300 . ?
C10 C11 1.447(6) . ?
C10 H10A 0.9300 . ?
C11 C12 1.380(5) . ?
C11 H11A 0.9300 . ?
C12 C13 1.386(4) . ?
C12 H12A 0.9300 . ?
C13 C14 1.415(4) . ?
C14 C15 1.558(4) . ?
C15 C16 1.539(4) . ?
C15 H15A 0.9800 . ?
C16 C17 1.502(4) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 C20 1.479(5) . ?
C18 C19 1.473(5) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 C21 1.371(5) . ?
C20 C25 1.373(5) . ?
C21 C22 1.364(5) . ?
C21 H21A 0.9300 . ?
C22 C23 1.350(5) . ?
C22 H22A 0.9300 . ?
C23 C24 1.373(6) . ?
C23 H23A 0.9300 . ?
C24 C25 1.352(5) . ?
C24 H24A 0.9300 . ?
C25 H25A 0.9300 . ?
C26 H26A 0.9800 . ?

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
C17 N2 N1 108.0(3) . . ?
C14 C1 C6 119.0(3) . . ?
C14 C1 C2 124.7(3) . . ?
C6 C1 C2 116.2(3) . . ?
C18 N1 N2 122.4(3) . . ?
C18 N1 C15 123.9(3) . . ?
N2 N1 C15 111.6(3) . . ?
C3 C2 C1 122.0(4) . . ?
C3 C2 H2A 119.0 . . ?
C1 C2 H2A 119.0 . . ?
C2 C3 C4 121.7(4) . . ?
C2 C3 H3A 119.1 . . ?
C4 C3 H3A 119.1 . . ?
C5 C4 C3 118.8(4) . . ?
C5 C4 H4A 120.6 . . ?
C3 C4 H4A 120.6 . . ?
C4 C5 C6 122.6(4) . . ?
C4 C5 H5A 118.7 . . ?
C6 C5 H5A 118.7 . . ?
C7 C6 C1 120.6(4) . . ?
C7 C6 C5 120.8(4) . . ?
C1 C6 C5 118.6(4) . . ?
C6 C7 C8 122.6(4) . . ?
C6 C7 H7A 118.7 . . ?
C8 C7 H7A 118.7 . . ?
C9 C8 C7 121.2(4) . . ?
C9 C8 C13 120.7(4) . . ?
C7 C8 C13 118.1(3) . . ?
C8 C9 C10 121.9(4) . . ?
C8 C9 H9A 119.1 . . ?
C10 C9 H9A 119.1 . . ?
C9 C10 C11 117.5(4) . . ?
C9 C10 H10A 121.2 . . ?
C11 C10 H10A 121.2 . . ?
C12 C11 C10 119.6(4) . . ?
C12 C11 H11A 120.2 . . ?
C10 C11 H11A 120.2 . . ?
C11 C12 C13 124.0(4) . . ?
C11 C12 H12A 118.0 . . ?
C13 C12 H12A 118.0 . . ?
C12 C13 C14 124.7(3) . . ?
C12 C13 C8 116.3(3) . . ?
C14 C13 C8 118.9(3) . . ?
C1 C14 C13 120.7(3) . . ?
C1 C14 C15 120.7(3) . . ?
C13 C14 C15 118.5(3) . . ?
N1 C15 C16 104.1(3) . . ?
N1 C15 C14 116.6(3) . . ?
C16 C15 C14 114.0(3) . . ?
N1 C15 H15A 107.2 . . ?
C16 C15 H15A 107.2 . . ?
C14 C15 H15A 107.2 . . ?
C17 C16 C15 99.8(3) . . ?
C17 C16 H16A 111.8 . . ?
C15 C16 H16A 111.8 . . ?
C17 C16 H16B 111.8 . . ?
C15 C16 H16B 111.8 . . ?
H16A C16 H16B 109.5 . . ?
N2 C17 C20 122.1(3) . . ?
N2 C17 C16 116.0(3) . . ?
C20 C17 C16 121.8(3) . . ?
O1 C18 N1 119.2(4) . . ?
O1 C18 C19 124.1(4) . . ?
N1 C18 C19 116.6(4) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 C25 117.0(4) . . ?
C21 C20 C17 120.3(4) . . ?
C25 C20 C17 122.6(4) . . ?
C22 C21 C20 122.1(4) . . ?
C22 C21 H21A 119.0 . . ?
C20 C21 H21A 119.0 . . ?
C23 C22 C21 119.4(4) . . ?
C23 C22 H22A 120.3 . . ?
C21 C22 H22A 120.3 . . ?
C22 C23 C24 120.0(4) . . ?
C22 C23 H23A 120.0 . . ?
C24 C23 H23A 120.0 . . ?
C25 C24 C23 119.7(5) . . ?
C25 C24 H24A 120.1 . . ?
C23 C24 H24A 120.1 . . ?
C24 C25 C20 121.6(4) . . ?
C24 C25 H25A 119.2 . . ?
C20 C25 H25A 119.2 . . ?
Cl2 C26 Cl1 112.8(4) . . ?
Cl2 C26 Cl3 109.1(3) . . ?
Cl1 C26 Cl3 105.2(3) . . ?
Cl2 C26 H26A 109.9 . . ?
Cl1 C26 H26A 109.9 . . ?
Cl3 C26 H26A 109.9 . . ?

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
C17 N2 N1 C18 -165.9(3) . . . . ?
C17 N2 N1 C15 -1.8(4) . . . . ?
C14 C1 C2 C3 -178.7(4) . . . . ?
C6 C1 C2 C3 -0.8(5) . . . . ?
C1 C2 C3 C4 2.0(6) . . . . ?
C2 C3 C4 C5 -2.0(7) . . . . ?
C3 C4 C5 C6 0.9(7) . . . . ?
C14 C1 C6 C7 -1.3(5) . . . . ?
C2 C1 C6 C7 -179.3(3) . . . . ?
C14 C1 C6 C5 177.7(3) . . . . ?
C2 C1 C6 C5 -0.3(5) . . . . ?
C4 C5 C6 C7 179.2(4) . . . . ?
C4 C5 C6 C1 0.2(6) . . . . ?
C1 C6 C7 C8 0.6(5) . . . . ?
C5 C6 C7 C8 -178.4(3) . . . . ?
C6 C7 C8 C9 -179.5(3) . . . . ?
C6 C7 C8 C13 -0.4(5) . . . . ?
C7 C8 C9 C10 -178.1(4) . . . . ?
C13 C8 C9 C10 2.8(5) . . . . ?
C8 C9 C10 C11 -2.0(6) . . . . ?
C9 C10 C11 C12 0.4(6) . . . . ?
C10 C11 C12 C13 0.3(6) . . . . ?
C11 C12 C13 C14 178.4(3) . . . . ?
C11 C12 C13 C8 0.4(5) . . . . ?
C9 C8 C13 C12 -2.0(5) . . . . ?
C7 C8 C13 C12 178.9(3) . . . . ?
C9 C8 C13 C14 179.9(3) . . . . ?
C7 C8 C13 C14 0.8(5) . . . . ?
C6 C1 C14 C13 1.7(5) . . . . ?
C2 C1 C14 C13 179.6(3) . . . . ?
C6 C1 C14 C15 176.4(3) . . . . ?
C2 C1 C14 C15 -5.8(5) . . . . ?
C12 C13 C14 C1 -179.5(3) . . . . ?
C8 C13 C14 C1 -1.5(5) . . . . ?
C12 C13 C14 C15 5.8(5) . . . . ?
C8 C13 C14 C15 -176.3(3) . . . . ?
C18 N1 C15 C16 169.3(3) . . . . ?
N2 N1 C15 C16 5.4(3) . . . . ?
C18 N1 C15 C14 -64.2(4) . . . . ?
N2 N1 C15 C14 131.9(3) . . . . ?
C1 C14 C15 N1 129.4(3) . . . . ?
C13 C14 C15 N1 -55.9(4) . . . . ?
C1 C14 C15 C16 -109.2(3) . . . . ?
C13 C14 C15 C16 65.5(4) . . . . ?
N1 C15 C16 C17 -6.3(3) . . . . ?
C14 C15 C16 C17 -134.4(3) . . . . ?
N1 N2 C17 C20 -179.1(3) . . . . ?
N1 N2 C17 C16 -3.1(4) . . . . ?
C15 C16 C17 N2 6.1(4) . . . . ?
C15 C16 C17 C20 -177.8(3) . . . . ?
N2 N1 C18 O1 171.3(3) . . . . ?
C15 N1 C18 O1 9.1(5) . . . . ?
N2 N1 C18 C19 -7.1(5) . . . . ?
C15 N1 C18 C19 -169.2(3) . . . . ?
N2 C17 C20 C21 -6.2(5) . . . . ?
C16 C17 C20 C21 178.0(3) . . . . ?
N2 C17 C20 C25 175.0(4) . . . . ?
C16 C17 C20 C25 -0.9(5) . . . . ?
C25 C20 C21 C22 1.2(6) . . . . ?
C17 C20 C21 C22 -177.7(3) . . . . ?
C20 C21 C22 C23 -0.6(6) . . . . ?
C21 C22 C23 C24 2.1(7) . . . . ?
C22 C23 C24 C25 -4.3(8) . . . . ?
C23 C24 C25 C20 5.0(8) . . . . ?
C21 C20 C25 C24 -3.5(7) . . . . ?
C17 C20 C25 C24 175.4(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        25.50
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         0.237
_refine_diff_density_min         -0.175
_refine_diff_density_rms         0.039
_database_code_depnum_ccdc_archive 'CCDC 968812'

data_x

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
1-acetyl-3-phenyl-5-(9-anthryl)-2-pyrazoline monohydrate 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C25 H22 N2 O2'
_chemical_formula_weight         382.45

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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P21/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                   10.258(2)
_cell_length_b                   12.272(3)
_cell_length_c                   16.034(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 105.53(3)
_cell_angle_gamma                90.00
_cell_volume                     1944.8(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.306
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             808
_exptl_absorpt_coefficient_mu    0.083
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.9835
_exptl_absorpt_correction_T_max  0.9917
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_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  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            3574
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1034
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.12
_diffrn_reflns_theta_max         25.43
_reflns_number_total             3574
_reflns_number_gt                1655
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0530P)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    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3574
_refine_ls_number_parameters     262
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1601
_refine_ls_R_factor_gt           0.0685
_refine_ls_wR_factor_ref         0.1519
_refine_ls_wR_factor_gt          0.1252
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_restrained_S_all      1.002
_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
O1 O 0.6650(2) 0.2937(2) 0.13784(15) 0.0659(8) Uani 1 1 d . . .
N2 N 0.5434(3) 0.2171(2) 0.31389(17) 0.0445(7) Uani 1 1 d . . .
C1 C 0.6891(3) 0.0110(3) 0.1678(2) 0.0449(9) Uani 1 1 d . . .
N1 N 0.6164(3) 0.2156(2) 0.25142(16) 0.0452(7) Uani 1 1 d . . .
C2 C 0.5576(4) -0.0058(3) 0.1791(2) 0.0553(10) Uani 1 1 d . . .
H2A H 0.5321 0.0322 0.2224 0.066 Uiso 1 1 calc R . .
C3 C 0.4676(4) -0.0767(3) 0.1278(3) 0.0686(11) Uani 1 1 d . . .
H3A H 0.3835 -0.0881 0.1379 0.082 Uiso 1 1 calc R . .
C4 C 0.5016(5) -0.1314(3) 0.0609(3) 0.0771(13) Uani 1 1 d . . .
H4A H 0.4379 -0.1757 0.0241 0.092 Uiso 1 1 calc R . .
C5 C 0.6252(5) -0.1210(3) 0.0487(2) 0.0710(12) Uani 1 1 d . . .
H5A H 0.6462 -0.1604 0.0045 0.085 Uiso 1 1 calc R . .
C6 C 0.7265(4) -0.0508(3) 0.1018(2) 0.0495(9) Uani 1 1 d . . .
C7 C 0.8555(4) -0.0434(3) 0.0919(2) 0.0591(10) Uani 1 1 d . . .
H7A H 0.8768 -0.0839 0.0483 0.071 Uiso 1 1 calc R . .
C8 C 0.9547(4) 0.0214(3) 0.1440(2) 0.0522(10) Uani 1 1 d . . .
C9 C 1.0901(4) 0.0259(3) 0.1343(3) 0.0679(12) Uani 1 1 d . . .
H9A H 1.1118 -0.0144 0.0908 0.081 Uiso 1 1 calc R . .
C10 C 1.1850(4) 0.0871(4) 0.1871(3) 0.0825(14) Uani 1 1 d . . .
H10A H 1.2714 0.0906 0.1790 0.099 Uiso 1 1 calc R . .
C11 C 1.1550(4) 0.1459(3) 0.2544(3) 0.0715(12) Uani 1 1 d . . .
H11A H 1.2230 0.1854 0.2924 0.086 Uiso 1 1 calc R . .
C12 C 1.0277(4) 0.1463(3) 0.2650(2) 0.0574(10) Uani 1 1 d . . .
H12A H 1.0106 0.1872 0.3098 0.069 Uiso 1 1 calc R . .
C13 C 0.9201(3) 0.0861(3) 0.2098(2) 0.0414(8) Uani 1 1 d . . .
C14 C 0.7871(3) 0.0822(3) 0.21846(19) 0.0430(8) Uani 1 1 d . . .
C15 C 0.7477(3) 0.1612(3) 0.28247(19) 0.0437(8) Uani 1 1 d . . .
H15A H 0.8169 0.2183 0.2962 0.052 Uiso 1 1 calc R . .
C16 C 0.7381(3) 0.1120(3) 0.36868(19) 0.0452(9) Uani 1 1 d . . .
H16A H 0.7317 0.0332 0.3655 0.054 Uiso 1 1 calc R . .
H16B H 0.8153 0.1325 0.4158 0.054 Uiso 1 1 calc R . .
C17 C 0.6105(3) 0.1618(3) 0.37888(19) 0.0408(8) Uani 1 1 d . . .
C18 C 0.5839(4) 0.2842(3) 0.1822(2) 0.0499(9) Uani 1 1 d . . .
C19 C 0.4491(4) 0.3384(3) 0.1635(2) 0.0641(11) Uani 1 1 d . . .
H19A H 0.4373 0.3845 0.1136 0.096 Uiso 1 1 calc R . .
H19B H 0.4439 0.3816 0.2124 0.096 Uiso 1 1 calc R . .
H19C H 0.3792 0.2841 0.1524 0.096 Uiso 1 1 calc R . .
C20 C 0.5627(3) 0.1572(3) 0.4590(2) 0.0431(8) Uani 1 1 d . . .
C21 C 0.6308(4) 0.0925(3) 0.5270(2) 0.0528(9) Uani 1 1 d . . .
H21A H 0.7041 0.0502 0.5229 0.063 Uiso 1 1 calc R . .
C22 C 0.5863(4) 0.0923(3) 0.6033(2) 0.0616(11) Uani 1 1 d . . .
H22A H 0.6329 0.0511 0.6506 0.074 Uiso 1 1 calc R . .
C23 C 0.4793(4) 0.1499(3) 0.6083(3) 0.0660(12) Uani 1 1 d . . .
H23A H 0.4506 0.1468 0.6586 0.079 Uiso 1 1 calc R . .
C24 C 0.4099(4) 0.2140(3) 0.5409(2) 0.0611(11) Uani 1 1 d . . .
H24A H 0.3359 0.2549 0.5457 0.073 Uiso 1 1 calc R . .
C25 C 0.4517(3) 0.2168(3) 0.4659(2) 0.0527(9) Uani 1 1 d . . .
H25A H 0.4046 0.2592 0.4195 0.063 Uiso 1 1 calc R . .
O2 O 0.5872(3) 0.4148(2) -0.01552(18) 0.1078(11) Uani 1 1 d . . .
H2C H 0.5579 0.3511 -0.0099 0.129 Uiso 1 1 d R . .
H2B H 0.6155 0.4413 0.0351 0.129 Uiso 1 1 d 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
O1 C18 1.236(3) . ?
N2 C17 1.279(4) . ?
N2 N1 1.402(3) . ?
C1 C14 1.412(4) . ?
C1 C2 1.423(4) . ?
C1 C6 1.436(4) . ?
N1 C18 1.362(4) . ?
N1 C15 1.465(4) . ?
C2 C3 1.370(5) . ?
C2 H2A 0.9300 . ?
C3 C4 1.387(5) . ?
C3 H3A 0.9300 . ?
C4 C5 1.339(5) . ?
C4 H4A 0.9300 . ?
C5 C6 1.440(5) . ?
C5 H5A 0.9300 . ?
C6 C7 1.377(4) . ?
C7 C8 1.382(5) . ?
C7 H7A 0.9300 . ?
C8 C13 1.439(4) . ?
C8 C9 1.440(5) . ?
C9 C10 1.336(5) . ?
C9 H9A 0.9300 . ?
C10 C11 1.400(5) . ?
C10 H10A 0.9300 . ?
C11 C12 1.361(4) . ?
C11 H11A 0.9300 . ?
C12 C13 1.423(4) . ?
C12 H12A 0.9300 . ?
C13 C14 1.409(4) . ?
C14 C15 1.542(4) . ?
C15 C16 1.535(4) . ?
C15 H15A 0.9800 . ?
C16 C17 1.493(4) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 C20 1.494(4) . ?
C18 C19 1.491(4) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 C21 1.378(4) . ?
C20 C25 1.383(4) . ?
C21 C22 1.415(4) . ?
C21 H21A 0.9300 . ?
C22 C23 1.327(5) . ?
C22 H22A 0.9300 . ?
C23 C24 1.371(5) . ?
C23 H23A 0.9300 . ?
C24 C25 1.381(4) . ?
C24 H24A 0.9300 . ?
C25 H25A 0.9300 . ?
O2 H2C 0.8500 . ?
O2 H2B 0.8500 . ?

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
C17 N2 N1 107.6(3) . . ?
C14 C1 C2 124.7(3) . . ?
C14 C1 C6 117.5(3) . . ?
C2 C1 C6 117.8(3) . . ?
C18 N1 N2 120.8(3) . . ?
C18 N1 C15 124.1(3) . . ?
N2 N1 C15 112.4(2) . . ?
C3 C2 C1 121.7(3) . . ?
C3 C2 H2A 119.1 . . ?
C1 C2 H2A 119.1 . . ?
C2 C3 C4 120.2(4) . . ?
C2 C3 H3A 119.9 . . ?
C4 C3 H3A 119.9 . . ?
C5 C4 C3 120.7(4) . . ?
C5 C4 H4A 119.7 . . ?
C3 C4 H4A 119.7 . . ?
C4 C5 C6 122.2(4) . . ?
C4 C5 H5A 118.9 . . ?
C6 C5 H5A 118.9 . . ?
C7 C6 C1 120.3(3) . . ?
C7 C6 C5 122.4(3) . . ?
C1 C6 C5 117.3(3) . . ?
C6 C7 C8 122.8(3) . . ?
C6 C7 H7A 118.6 . . ?
C8 C7 H7A 118.6 . . ?
C7 C8 C13 118.4(3) . . ?
C7 C8 C9 122.1(3) . . ?
C13 C8 C9 119.5(4) . . ?
C10 C9 C8 120.9(4) . . ?
C10 C9 H9A 119.5 . . ?
C8 C9 H9A 119.5 . . ?
C9 C10 C11 120.3(4) . . ?
C9 C10 H10A 119.8 . . ?
C11 C10 H10A 119.8 . . ?
C12 C11 C10 120.9(4) . . ?
C12 C11 H11A 119.5 . . ?
C10 C11 H11A 119.5 . . ?
C11 C12 C13 122.1(3) . . ?
C11 C12 H12A 119.0 . . ?
C13 C12 H12A 119.0 . . ?
C14 C13 C12 124.6(3) . . ?
C14 C13 C8 119.3(3) . . ?
C12 C13 C8 116.1(3) . . ?
C13 C14 C1 121.5(3) . . ?
C13 C14 C15 118.5(3) . . ?
C1 C14 C15 119.9(3) . . ?
N1 C15 C16 102.2(2) . . ?
N1 C15 C14 116.1(2) . . ?
C16 C15 C14 116.3(3) . . ?
N1 C15 H15A 107.2 . . ?
C16 C15 H15A 107.2 . . ?
C14 C15 H15A 107.2 . . ?
C17 C16 C15 101.9(3) . . ?
C17 C16 H16A 111.4 . . ?
C15 C16 H16A 111.4 . . ?
C17 C16 H16B 111.4 . . ?
C15 C16 H16B 111.4 . . ?
H16A C16 H16B 109.3 . . ?
N2 C17 C16 115.1(3) . . ?
N2 C17 C20 119.5(3) . . ?
C16 C17 C20 125.3(3) . . ?
O1 C18 N1 118.1(3) . . ?
O1 C18 C19 125.0(3) . . ?
N1 C18 C19 116.9(3) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 C25 119.7(3) . . ?
C21 C20 C17 119.3(3) . . ?
C25 C20 C17 121.0(3) . . ?
C20 C21 C22 118.2(3) . . ?
C20 C21 H21A 120.9 . . ?
C22 C21 H21A 120.9 . . ?
C23 C22 C21 121.0(4) . . ?
C23 C22 H22A 119.5 . . ?
C21 C22 H22A 119.5 . . ?
C22 C23 C24 121.5(3) . . ?
C22 C23 H23A 119.3 . . ?
C24 C23 H23A 119.3 . . ?
C23 C24 C25 118.9(3) . . ?
C23 C24 H24A 120.5 . . ?
C25 C24 H24A 120.5 . . ?
C24 C25 C20 120.7(3) . . ?
C24 C25 H25A 119.6 . . ?
C20 C25 H25A 119.6 . . ?
H2C O2 H2B 106.9 . . ?

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
C17 N2 N1 C18 -167.3(3) . . . . ?
C17 N2 N1 C15 -4.9(3) . . . . ?
C14 C1 C2 C3 -179.7(3) . . . . ?
C6 C1 C2 C3 -1.4(5) . . . . ?
C1 C2 C3 C4 -2.3(6) . . . . ?
C2 C3 C4 C5 4.1(6) . . . . ?
C3 C4 C5 C6 -2.1(6) . . . . ?
C14 C1 C6 C7 2.9(4) . . . . ?
C2 C1 C6 C7 -175.5(3) . . . . ?
C14 C1 C6 C5 -178.3(3) . . . . ?
C2 C1 C6 C5 3.3(4) . . . . ?
C4 C5 C6 C7 177.2(4) . . . . ?
C4 C5 C6 C1 -1.7(5) . . . . ?
C1 C6 C7 C8 0.6(5) . . . . ?
C5 C6 C7 C8 -178.2(3) . . . . ?
C6 C7 C8 C13 -1.7(5) . . . . ?
C6 C7 C8 C9 178.2(3) . . . . ?
C7 C8 C9 C10 -178.2(4) . . . . ?
C13 C8 C9 C10 1.8(5) . . . . ?
C8 C9 C10 C11 1.7(6) . . . . ?
C9 C10 C11 C12 -3.1(6) . . . . ?
C10 C11 C12 C13 1.1(6) . . . . ?
C11 C12 C13 C14 179.1(3) . . . . ?
C11 C12 C13 C8 2.3(5) . . . . ?
C7 C8 C13 C14 -0.6(5) . . . . ?
C9 C8 C13 C14 179.4(3) . . . . ?
C7 C8 C13 C12 176.3(3) . . . . ?
C9 C8 C13 C12 -3.6(5) . . . . ?
C12 C13 C14 C1 -172.5(3) . . . . ?
C8 C13 C14 C1 4.2(4) . . . . ?
C12 C13 C14 C15 9.8(4) . . . . ?
C8 C13 C14 C15 -173.4(3) . . . . ?
C2 C1 C14 C13 173.0(3) . . . . ?
C6 C1 C14 C13 -5.2(4) . . . . ?
C2 C1 C14 C15 -9.4(5) . . . . ?
C6 C1 C14 C15 172.4(3) . . . . ?
C18 N1 C15 C16 170.5(3) . . . . ?
N2 N1 C15 C16 8.8(3) . . . . ?
C18 N1 C15 C14 -61.9(4) . . . . ?
N2 N1 C15 C14 136.4(3) . . . . ?
C13 C14 C15 N1 136.0(3) . . . . ?
C1 C14 C15 N1 -41.7(4) . . . . ?
C13 C14 C15 C16 -103.7(3) . . . . ?
C1 C14 C15 C16 78.6(3) . . . . ?
N1 C15 C16 C17 -8.6(3) . . . . ?
C14 C15 C16 C17 -136.1(3) . . . . ?
N1 N2 C17 C16 -1.6(4) . . . . ?
N1 N2 C17 C20 174.8(3) . . . . ?
C15 C16 C17 N2 6.8(4) . . . . ?
C15 C16 C17 C20 -169.3(3) . . . . ?
N2 N1 C18 O1 167.2(3) . . . . ?
C15 N1 C18 O1 7.0(5) . . . . ?
N2 N1 C18 C19 -15.6(4) . . . . ?
C15 N1 C18 C19 -175.8(3) . . . . ?
N2 C17 C20 C21 176.3(3) . . . . ?
C16 C17 C20 C21 -7.8(5) . . . . ?
N2 C17 C20 C25 -3.8(5) . . . . ?
C16 C17 C20 C25 172.1(3) . . . . ?
C25 C20 C21 C22 -2.0(5) . . . . ?
C17 C20 C21 C22 178.0(3) . . . . ?
C20 C21 C22 C23 2.2(5) . . . . ?
C21 C22 C23 C24 -1.8(6) . . . . ?
C22 C23 C24 C25 1.1(6) . . . . ?
C23 C24 C25 C20 -0.9(5) . . . . ?
C21 C20 C25 C24 1.4(5) . . . . ?
C17 C20 C25 C24 -178.6(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.43
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.166
_refine_diff_density_min         -0.217
_refine_diff_density_rms         0.046
_database_code_depnum_ccdc_archive 'CCDC 968813'

data_x

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
1-acetyl-3-phenyl-5-(9-anthryl)-2-pyrazoline.phenol cocrystal
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C31 H26 N2 O2'
_chemical_formula_weight         458.54

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'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   Pca21

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

_cell_length_a                   22.826(5)
_cell_length_b                   10.082(2)
_cell_length_c                   10.677(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2457.1(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    25
_cell_measurement_theta_min      8
_cell_measurement_theta_max      12

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.240
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             968
_exptl_absorpt_coefficient_mu    0.078
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_correction_T_min  0.9846
_exptl_absorpt_correction_T_max  0.9923
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_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  'Nonius cad4'
_diffrn_measurement_method       ω/2θ
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         3
_diffrn_standards_interval_count 200
_diffrn_standards_interval_time  2h
_diffrn_standards_decay_%        1
_diffrn_reflns_number            2363
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1088
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         1.78
_diffrn_reflns_theta_max         25.35
_reflns_number_total             2363
_reflns_number_gt                1065
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0290P)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    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0(4)
_refine_ls_number_reflns         2363
_refine_ls_number_parameters     316
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.1722
_refine_ls_R_factor_gt           0.0731
_refine_ls_wR_factor_ref         0.1278
_refine_ls_wR_factor_gt          0.1024
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_restrained_S_all      1.002
_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
N1 N 0.5513(3) 0.3497(6) 0.5293(6) 0.0634(17) Uani 1 1 d . . .
C1 C 0.6848(4) 0.4224(8) 0.8509(10) 0.103(3) Uani 1 1 d . . .
H1A H 0.6651 0.5021 0.8631 0.123 Uiso 1 1 calc R . .
O1 O 0.4699(2) 0.3278(5) 0.4182(7) 0.0934(19) Uani 1 1 d . . .
N2 N 0.5998(2) 0.2919(6) 0.5907(6) 0.0540(16) Uani 1 1 d . . .
C2 C 0.7305(3) 0.3905(9) 0.9262(10) 0.095(3) Uani 1 1 d . . .
H2B H 0.7415 0.4477 0.9904 0.114 Uiso 1 1 calc R . .
C3 C 0.7618(4) 0.2706(9) 0.9077(11) 0.107(4) Uani 1 1 d . . .
H3A H 0.7942 0.2491 0.9564 0.128 Uiso 1 1 calc R . .
C4 C 0.7428(3) 0.1900(9) 0.8177(8) 0.081(3) Uani 1 1 d . . .
H4A H 0.7619 0.1097 0.8053 0.097 Uiso 1 1 calc R . .
C5 C 0.6964(3) 0.2209(8) 0.7432(8) 0.078(2) Uani 1 1 d . . .
H5A H 0.6842 0.1614 0.6819 0.093 Uiso 1 1 calc R . .
C6 C 0.6673(3) 0.3394(7) 0.7579(8) 0.0545(18) Uani 1 1 d . . .
C7 C 0.6168(3) 0.3735(6) 0.6835(8) 0.061(2) Uani 1 1 d . . .
C8 C 0.5826(3) 0.4964(8) 0.6864(8) 0.094(3) Uani 1 1 d U . .
H8A H 0.6071 0.5721 0.6665 0.112 Uiso 1 1 calc R . .
H8B H 0.5653 0.5098 0.7684 0.112 Uiso 1 1 calc R . .
C9 C 0.5362(3) 0.4786(6) 0.5899(7) 0.061(2) Uani 1 1 d U . .
H9A H 0.4995 0.4638 0.6356 0.073 Uiso 1 1 calc R . .
C10 C 0.5171(4) 0.2799(7) 0.4613(7) 0.070(3) Uani 1 1 d . . .
C11 C 0.5353(4) 0.1393(6) 0.4199(10) 0.117(4) Uani 1 1 d . . .
H11A H 0.5032 0.0974 0.3774 0.175 Uiso 1 1 calc R . .
H11B H 0.5458 0.0878 0.4922 0.175 Uiso 1 1 calc R . .
H11C H 0.5683 0.1450 0.3644 0.175 Uiso 1 1 calc R . .
C12 C 0.5242(4) 0.5941(7) 0.4978(8) 0.070(2) Uani 1 1 d . . .
C13 C 0.4747(3) 0.6750(7) 0.5161(8) 0.063(2) Uani 1 1 d . . .
C14 C 0.4356(3) 0.6651(8) 0.6164(8) 0.075(2) Uani 1 1 d . . .
H14A H 0.4426 0.5968 0.6729 0.090 Uiso 1 1 calc R . .
C15 C 0.3891(4) 0.7427(9) 0.6408(11) 0.098(3) Uani 1 1 d . . .
H15A H 0.3644 0.7308 0.7091 0.117 Uiso 1 1 calc R . .
C16 C 0.3817(4) 0.8499(9) 0.5461(12) 0.110(4) Uani 1 1 d . . .
H16A H 0.3515 0.9100 0.5599 0.132 Uiso 1 1 calc R . .
C17 C 0.4143(4) 0.8685(8) 0.4425(9) 0.097(3) Uani 1 1 d . . .
H17A H 0.4052 0.9326 0.3830 0.116 Uiso 1 1 calc R . .
C18 C 0.4650(3) 0.7810(6) 0.4304(8) 0.059(2) Uani 1 1 d . . .
C19 C 0.5036(3) 0.7952(8) 0.3272(9) 0.078(2) Uani 1 1 d . . .
H19A H 0.4947 0.8584 0.2667 0.094 Uiso 1 1 calc R . .
C20 C 0.5538(4) 0.7200(8) 0.3118(8) 0.072(2) Uani 1 1 d . . .
C21 C 0.5907(5) 0.7425(8) 0.2081(8) 0.085(3) Uani 1 1 d . . .
H21A H 0.5808 0.8055 0.1480 0.102 Uiso 1 1 calc R . .
C22 C 0.6404(5) 0.6714(10) 0.1974(13) 0.126(5) Uani 1 1 d . . .
H22A H 0.6661 0.6866 0.1314 0.151 Uiso 1 1 calc R . .
C23 C 0.6522(4) 0.5769(9) 0.2850(10) 0.093(3) Uani 1 1 d . . .
H23A H 0.6871 0.5305 0.2753 0.111 Uiso 1 1 calc R . .
C24 C 0.6188(3) 0.5435(7) 0.3838(9) 0.073(3) Uani 1 1 d . . .
H24A H 0.6296 0.4763 0.4389 0.088 Uiso 1 1 calc R . .
C25 C 0.5647(3) 0.6188(7) 0.3995(7) 0.0562(19) Uani 1 1 d . . .
O2 O 0.6395(3) 0.7776(6) 0.8935(6) 0.118(2) Uani 1 1 d . . .
H2C H 0.6062 0.7467 0.8958 0.178 Uiso 1 1 calc R . .
C26 C 0.6524(4) 0.8187(7) 0.7703(7) 0.063(2) Uani 1 1 d . . .
C27 C 0.6103(4) 0.8443(8) 0.6786(9) 0.090(3) Uani 1 1 d . . .
H27A H 0.5710 0.8327 0.6981 0.108 Uiso 1 1 calc R . .
C28 C 0.6241(5) 0.8825(8) 0.5704(10) 0.101(3) Uani 1 1 d . . .
H28A H 0.5940 0.9055 0.5160 0.121 Uiso 1 1 calc R . .
C29 C 0.6830(6) 0.8931(9) 0.5252(12) 0.134(5) Uani 1 1 d . . .
H29A H 0.6923 0.9169 0.4435 0.161 Uiso 1 1 calc R . .
C30 C 0.7248(4) 0.8641(10) 0.6161(11) 0.102(3) Uani 1 1 d . . .
H30A H 0.7642 0.8695 0.5946 0.122 Uiso 1 1 calc R . .
C31 C 0.7098(4) 0.8265(9) 0.7408(11) 0.104(3) Uani 1 1 d . . .
H31A H 0.7387 0.8079 0.7999 0.124 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
N1 C10 1.278(8) . ?
N1 N2 1.414(7) . ?
N1 C9 1.492(8) . ?
C1 C2 1.357(11) . ?
C1 C6 1.358(11) . ?
C1 H1A 0.9300 . ?
O1 C10 1.267(8) . ?
N2 C7 1.345(9) . ?
C2 C3 1.417(10) . ?
C2 H2B 0.9300 . ?
C3 C4 1.331(12) . ?
C3 H3A 0.9300 . ?
C4 C5 1.361(10) . ?
C4 H4A 0.9300 . ?
C5 C6 1.376(9) . ?
C5 H5A 0.9300 . ?
C6 C7 1.442(9) . ?
C7 C8 1.464(9) . ?
C8 C9 1.489(9) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C12 1.548(9) . ?
C9 H9A 0.9800 . ?
C10 C11 1.542(9) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 C13 1.408(9) . ?
C12 C25 1.420(10) . ?
C13 C14 1.398(10) . ?
C13 C18 1.425(10) . ?
C14 C15 1.343(10) . ?
C14 H14A 0.9300 . ?
C15 C16 1.490(12) . ?
C15 H15A 0.9300 . ?
C16 C17 1.346(13) . ?
C16 H16A 0.9300 . ?
C17 C18 1.461(10) . ?
C17 H17A 0.9300 . ?
C18 C19 1.417(11) . ?
C19 C20 1.384(9) . ?
C19 H19A 0.9300 . ?
C20 C25 1.407(9) . ?
C20 C21 1.409(11) . ?
C21 C22 1.348(11) . ?
C21 H21A 0.9300 . ?
C22 C23 1.362(13) . ?
C22 H22A 0.9300 . ?
C23 C24 1.344(11) . ?
C23 H23A 0.9300 . ?
C24 C25 1.460(9) . ?
C24 H24A 0.9300 . ?
O2 C26 1.412(9) . ?
O2 H2C 0.8200 . ?
C26 C31 1.350(10) . ?
C26 C27 1.396(11) . ?
C27 C28 1.258(11) . ?
C27 H27A 0.9300 . ?
C28 C29 1.432(12) . ?
C28 H28A 0.9300 . ?
C29 C30 1.392(13) . ?
C29 H29A 0.9300 . ?
C30 C31 1.426(11) . ?
C30 H30A 0.9300 . ?
C31 H31A 0.9300 . ?

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
C10 N1 N2 121.0(6) . . ?
C10 N1 C9 125.8(6) . . ?
N2 N1 C9 109.8(6) . . ?
C2 C1 C6 120.9(8) . . ?
C2 C1 H1A 119.5 . . ?
C6 C1 H1A 119.5 . . ?
C7 N2 N1 108.3(6) . . ?
C1 C2 C3 120.4(9) . . ?
C1 C2 H2B 119.8 . . ?
C3 C2 H2B 119.8 . . ?
C4 C3 C2 117.2(8) . . ?
C4 C3 H3A 121.4 . . ?
C2 C3 H3A 121.4 . . ?
C3 C4 C5 122.4(9) . . ?
C3 C4 H4A 118.8 . . ?
C5 C4 H4A 118.8 . . ?
C4 C5 C6 120.5(8) . . ?
C4 C5 H5A 119.8 . . ?
C6 C5 H5A 119.8 . . ?
C1 C6 C5 118.5(8) . . ?
C1 C6 C7 119.4(7) . . ?
C5 C6 C7 122.0(8) . . ?
N2 C7 C6 119.3(6) . . ?
N2 C7 C8 112.3(7) . . ?
C6 C7 C8 128.1(7) . . ?
C7 C8 C9 105.2(7) . . ?
C7 C8 H8A 110.7 . . ?
C9 C8 H8A 110.7 . . ?
C7 C8 H8B 110.7 . . ?
C9 C8 H8B 110.7 . . ?
H8A C8 H8B 108.8 . . ?
C8 C9 N1 103.9(5) . . ?
C8 C9 C12 118.3(6) . . ?
N1 C9 C12 114.9(6) . . ?
C8 C9 H9A 106.3 . . ?
N1 C9 H9A 106.3 . . ?
C12 C9 H9A 106.3 . . ?
O1 C10 N1 121.0(7) . . ?
O1 C10 C11 118.4(7) . . ?
N1 C10 C11 120.3(7) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 C25 121.6(7) . . ?
C13 C12 C9 119.3(7) . . ?
C25 C12 C9 119.1(7) . . ?
C14 C13 C12 125.3(8) . . ?
C14 C13 C18 116.6(7) . . ?
C12 C13 C18 118.0(8) . . ?
C15 C14 C13 127.7(8) . . ?
C15 C14 H14A 116.1 . . ?
C13 C14 H14A 116.1 . . ?
C14 C15 C16 112.3(9) . . ?
C14 C15 H15A 123.8 . . ?
C16 C15 H15A 123.8 . . ?
C17 C16 C15 126.6(10) . . ?
C17 C16 H16A 116.7 . . ?
C15 C16 H16A 116.7 . . ?
C16 C17 C18 115.3(9) . . ?
C16 C17 H17A 122.4 . . ?
C18 C17 H17A 122.4 . . ?
C19 C18 C13 118.6(7) . . ?
C19 C18 C17 120.0(8) . . ?
C13 C18 C17 121.2(8) . . ?
C20 C19 C18 123.5(8) . . ?
C20 C19 H19A 118.3 . . ?
C18 C19 H19A 118.3 . . ?
C19 C20 C25 117.7(8) . . ?
C19 C20 C21 119.9(8) . . ?
C25 C20 C21 122.3(8) . . ?
C22 C21 C20 118.9(9) . . ?
C22 C21 H21A 120.5 . . ?
C20 C21 H21A 120.5 . . ?
C21 C22 C23 118.7(10) . . ?
C21 C22 H22A 120.7 . . ?
C23 C22 H22A 120.7 . . ?
C24 C23 C22 127.1(10) . . ?
C24 C23 H23A 116.5 . . ?
C22 C23 H23A 116.5 . . ?
C23 C24 C25 116.0(8) . . ?
C23 C24 H24A 122.0 . . ?
C25 C24 H24A 122.0 . . ?
C20 C25 C12 120.3(7) . . ?
C20 C25 C24 116.8(8) . . ?
C12 C25 C24 123.0(8) . . ?
C26 O2 H2C 109.5 . . ?
C31 C26 C27 119.6(9) . . ?
C31 C26 O2 116.0(9) . . ?
C27 C26 O2 124.3(8) . . ?
C28 C27 C26 121.9(11) . . ?
C28 C27 H27A 119.0 . . ?
C26 C27 H27A 119.0 . . ?
C27 C28 C29 124.5(11) . . ?
C27 C28 H28A 117.7 . . ?
C29 C28 H28A 117.7 . . ?
C30 C29 C28 113.2(10) . . ?
C30 C29 H29A 123.4 . . ?
C28 C29 H29A 123.4 . . ?
C29 C30 C31 122.8(10) . . ?
C29 C30 H30A 118.6 . . ?
C31 C30 H30A 118.6 . . ?
C26 C31 C30 117.7(9) . . ?
C26 C31 H31A 121.1 . . ?
C30 C31 H31A 121.1 . . ?

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
C10 N1 N2 C7 -161.1(7) . . . . ?
C9 N1 N2 C7 -0.5(7) . . . . ?
C6 C1 C2 C3 1.2(14) . . . . ?
C1 C2 C3 C4 -2.6(14) . . . . ?
C2 C3 C4 C5 1.7(14) . . . . ?
C3 C4 C5 C6 0.6(13) . . . . ?
C2 C1 C6 C5 1.2(13) . . . . ?
C2 C1 C6 C7 177.1(8) . . . . ?
C4 C5 C6 C1 -2.1(11) . . . . ?
C4 C5 C6 C7 -177.9(7) . . . . ?
N1 N2 C7 C6 -177.7(6) . . . . ?
N1 N2 C7 C8 -3.2(8) . . . . ?
C1 C6 C7 N2 179.4(7) . . . . ?
C5 C6 C7 N2 -4.8(11) . . . . ?
C1 C6 C7 C8 6.0(12) . . . . ?
C5 C6 C7 C8 -178.3(8) . . . . ?
N2 C7 C8 C9 5.6(9) . . . . ?
C6 C7 C8 C9 179.5(7) . . . . ?
C7 C8 C9 N1 -5.4(8) . . . . ?
C7 C8 C9 C12 -134.2(7) . . . . ?
C10 N1 C9 C8 163.3(7) . . . . ?
N2 N1 C9 C8 3.9(7) . . . . ?
C10 N1 C9 C12 -65.9(9) . . . . ?
N2 N1 C9 C12 134.6(6) . . . . ?
N2 N1 C10 O1 171.7(7) . . . . ?
C9 N1 C10 O1 14.4(12) . . . . ?
N2 N1 C10 C11 -14.0(11) . . . . ?
C9 N1 C10 C11 -171.3(7) . . . . ?
C8 C9 C12 C13 -103.1(8) . . . . ?
N1 C9 C12 C13 133.4(6) . . . . ?
C8 C9 C12 C25 74.7(9) . . . . ?
N1 C9 C12 C25 -48.7(9) . . . . ?
C25 C12 C13 C14 -174.1(7) . . . . ?
C9 C12 C13 C14 3.7(11) . . . . ?
C25 C12 C13 C18 1.8(10) . . . . ?
C9 C12 C13 C18 179.6(6) . . . . ?
C12 C13 C14 C15 177.2(8) . . . . ?
C18 C13 C14 C15 1.2(13) . . . . ?
C13 C14 C15 C16 -0.5(14) . . . . ?
C14 C15 C16 C17 3.2(15) . . . . ?
C15 C16 C17 C18 -6.1(16) . . . . ?
C14 C13 C18 C19 179.9(7) . . . . ?
C12 C13 C18 C19 3.6(10) . . . . ?
C14 C13 C18 C17 -4.2(10) . . . . ?
C12 C13 C18 C17 179.5(7) . . . . ?
C16 C17 C18 C19 -177.7(8) . . . . ?
C16 C17 C18 C13 6.5(13) . . . . ?
C13 C18 C19 C20 -6.9(11) . . . . ?
C17 C18 C19 C20 177.2(7) . . . . ?
C18 C19 C20 C25 4.2(11) . . . . ?
C18 C19 C20 C21 -178.5(7) . . . . ?
C19 C20 C21 C22 177.7(9) . . . . ?
C25 C20 C21 C22 -5.1(12) . . . . ?
C20 C21 C22 C23 2.3(15) . . . . ?
C21 C22 C23 C24 0.8(17) . . . . ?
C22 C23 C24 C25 -1.2(13) . . . . ?
C19 C20 C25 C12 1.6(10) . . . . ?
C21 C20 C25 C12 -175.7(6) . . . . ?
C19 C20 C25 C24 -178.1(7) . . . . ?
C21 C20 C25 C24 4.6(10) . . . . ?
C13 C12 C25 C20 -4.6(10) . . . . ?
C9 C12 C25 C20 177.6(6) . . . . ?
C13 C12 C25 C24 175.1(6) . . . . ?
C9 C12 C25 C24 -2.7(10) . . . . ?
C23 C24 C25 C20 -1.5(10) . . . . ?
C23 C24 C25 C12 178.9(7) . . . . ?
C31 C26 C27 C28 -4.4(14) . . . . ?
O2 C26 C27 C28 179.0(8) . . . . ?
C26 C27 C28 C29 5.7(15) . . . . ?
C27 C28 C29 C30 -3.7(15) . . . . ?
C28 C29 C30 C31 0.6(16) . . . . ?
C27 C26 C31 C30 1.5(14) . . . . ?
O2 C26 C31 C30 178.3(8) . . . . ?
C29 C30 C31 C26 0.2(16) . . . . ?

_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        25.35
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         0.151
_refine_diff_density_min         -0.147
_refine_diff_density_rms         0.039
_database_code_depnum_ccdc_archive 'CCDC 968814'
