# Electronic Supplementary Material for CrystEngComm
# This journal is (c) The Royal Society of Chemistry 2009

data_global
_journal_name_full               CrystEngComm

_journal_coden_Cambridge         1350

_publ_contact_author_name        'Yue Wang'
_publ_contact_author_email       YUEWANG@JLU.EDU.CN

_publ_section_title              
;
Polymorphs and Luminescent Properties of a Cetyl
Substituted Quinacridone Derivative
;
loop_
_publ_author_name
'Yue Wang'
'Yan Fan'
'Weifeng Song'
'Kaiqi Ye'
'Dingyi Yu'
'Jingying Zhang'

# Attachment 'Revised-CIF_for_a_and_b.CIF'

data_a
_database_code_depnum_ccdc_archive 'CCDC 700174'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C52 H76 N2 O2'
_chemical_formula_weight         761.15

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   'P2(1)/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                   21.731(4)
_cell_length_b                   7.2815(15)
_cell_length_c                   14.910(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 101.49(3)
_cell_angle_gamma                90.00
_cell_volume                     2312.0(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    10890
_cell_measurement_theta_min      3.05
_cell_measurement_theta_max      27.48

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.17
_exptl_crystal_density_meas      none
_exptl_crystal_density_diffrn    1.093
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             836
_exptl_absorpt_coefficient_mu    0.065
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9802
_exptl_absorpt_correction_T_max  0.9893
_exptl_absorpt_process_details   
;
Higash,T(1995) Progrom for Absorption Correcttion.
Rigaku Corporation,Tokyo,Japan.
;
_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  'Omega scan'
_diffrn_measurement_method       10.0
_diffrn_detector_area_resol_mean none
_diffrn_standards_number         none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_decay_%        none
_diffrn_reflns_number            22042
_diffrn_reflns_av_R_equivalents  0.0683
_diffrn_reflns_av_sigmaI/netI    0.0618
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.05
_diffrn_reflns_theta_max         27.48
_reflns_number_total             5280
_reflns_number_gt                2130
_reflns_threshold_expression     >2sigma(I)

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

_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0687P)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_number_reflns         5280
_refine_ls_number_parameters     254
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1580
_refine_ls_R_factor_gt           0.0572
_refine_ls_wR_factor_ref         0.1605
_refine_ls_wR_factor_gt          0.1271
_refine_ls_goodness_of_fit_ref   0.963
_refine_ls_restrained_S_all      0.963
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.08894(9) 0.9367(3) 0.02700(12) 0.0582(5) Uani 1 1 d . . .
C2 C 0.13170(10) 1.0750(3) 0.06414(14) 0.0711(6) Uani 1 1 d . . .
H2 H 0.1519 1.0684 0.1252 0.085 Uiso 1 1 calc R . .
C3 C 0.14387(11) 1.2187(3) 0.01154(16) 0.0822(7) Uani 1 1 d . . .
H3 H 0.1723 1.3089 0.0373 0.099 Uiso 1 1 calc R . .
C4 C 0.11455(12) 1.2325(3) -0.07990(16) 0.0807(7) Uani 1 1 d . . .
H4 H 0.1226 1.3320 -0.1149 0.097 Uiso 1 1 calc R . .
C5 C 0.07391(10) 1.0985(3) -0.11747(14) 0.0687(6) Uani 1 1 d . . .
H5 H 0.0546 1.1069 -0.1789 0.082 Uiso 1 1 calc R . .
C6 C 0.06046(9) 0.9486(3) -0.06613(12) 0.0560(5) Uani 1 1 d . . .
C7 C 0.01700(9) 0.8082(3) -0.10908(12) 0.0566(5) Uani 1 1 d . . .
C8 C 0.00916(9) 0.6501(3) -0.05236(11) 0.0532(5) Uani 1 1 d . . .
C9 C 0.03816(9) 0.6476(3) 0.04138(11) 0.0524(5) Uani 1 1 d . . .
C10 C 0.02797(9) 0.4942(3) 0.09128(11) 0.0562(5) Uani 1 1 d . . .
H10 H 0.0467 0.4881 0.1530 0.067 Uiso 1 1 calc R . .
C11 C 0.09401(9) 0.8041(3) 0.18091(11) 0.0602(5) Uani 1 1 d . . .
H11A H 0.0626 0.7414 0.2077 0.072 Uiso 1 1 calc R . .
H11B H 0.0939 0.9323 0.1986 0.072 Uiso 1 1 calc R . .
C12 C 0.15749(9) 0.7240(3) 0.22124(12) 0.0679(6) Uani 1 1 d . . .
H12A H 0.1882 0.7663 0.1868 0.082 Uiso 1 1 calc R . .
H12B H 0.1556 0.5911 0.2174 0.082 Uiso 1 1 calc R . .
C13 C 0.17727(9) 0.7823(3) 0.32057(13) 0.0727(6) Uani 1 1 d . . .
H13A H 0.1819 0.9148 0.3224 0.087 Uiso 1 1 calc R . .
H13B H 0.1436 0.7517 0.3521 0.087 Uiso 1 1 calc R . .
C14 C 0.23686(11) 0.6989(3) 0.37251(14) 0.0843(7) Uani 1 1 d . . .
H14A H 0.2706 0.7274 0.3409 0.101 Uiso 1 1 calc R . .
H14B H 0.2321 0.5664 0.3726 0.101 Uiso 1 1 calc R . .
C15 C 0.25514(10) 0.7649(3) 0.47060(14) 0.0835(7) Uani 1 1 d . . .
H15A H 0.2579 0.8979 0.4706 0.100 Uiso 1 1 calc R . .
H15B H 0.2222 0.7315 0.5028 0.100 Uiso 1 1 calc R . .
C16 C 0.31641(11) 0.6882(4) 0.52192(15) 0.0943(8) Uani 1 1 d . . .
H16A H 0.3129 0.5556 0.5238 0.113 Uiso 1 1 calc R . .
H16B H 0.3489 0.7170 0.4880 0.113 Uiso 1 1 calc R . .
C17 C 0.33687(10) 0.7572(4) 0.61777(15) 0.0879(7) Uani 1 1 d . . .
H17A H 0.3053 0.7237 0.6525 0.105 Uiso 1 1 calc R . .
H17B H 0.3388 0.8903 0.6162 0.105 Uiso 1 1 calc R . .
C18 C 0.39973(11) 0.6855(4) 0.66732(15) 0.0917(8) Uani 1 1 d . . .
H18A H 0.3979 0.5524 0.6683 0.110 Uiso 1 1 calc R . .
H18B H 0.4313 0.7198 0.6327 0.110 Uiso 1 1 calc R . .
C19 C 0.42037(11) 0.7529(4) 0.76368(15) 0.0869(7) Uani 1 1 d . . .
H19A H 0.3889 0.7177 0.7983 0.104 Uiso 1 1 calc R . .
H19B H 0.4217 0.8860 0.7626 0.104 Uiso 1 1 calc R . .
C20 C 0.48308(11) 0.6838(4) 0.81352(16) 0.0891(7) Uani 1 1 d . . .
H20A H 0.4817 0.5507 0.8153 0.107 Uiso 1 1 calc R . .
H20B H 0.5146 0.7180 0.7788 0.107 Uiso 1 1 calc R . .
C21 C 0.50326(11) 0.7532(3) 0.90903(16) 0.0902(7) Uani 1 1 d . . .
H21A H 0.4718 0.7176 0.9437 0.108 Uiso 1 1 calc R . .
H21B H 0.5038 0.8864 0.9071 0.108 Uiso 1 1 calc R . .
C22 C 0.56608(11) 0.6886(4) 0.95998(16) 0.0913(7) Uani 1 1 d . . .
H22A H 0.5657 0.5555 0.9621 0.110 Uiso 1 1 calc R . .
H22B H 0.5977 0.7250 0.9259 0.110 Uiso 1 1 calc R . .
C23 C 0.58499(11) 0.7597(4) 1.05574(16) 0.0924(8) Uani 1 1 d . . .
H23A H 0.5531 0.7234 1.0894 0.111 Uiso 1 1 calc R . .
H23B H 0.5850 0.8928 1.0532 0.111 Uiso 1 1 calc R . .
C24 C 0.64777(11) 0.6981(4) 1.10913(17) 0.0954(8) Uani 1 1 d . . .
H24A H 0.6481 0.5650 1.1118 0.114 Uiso 1 1 calc R . .
H24B H 0.6799 0.7354 1.0762 0.114 Uiso 1 1 calc R . .
C25 C 0.66466(12) 0.7706(4) 1.20416(18) 0.1090(9) Uani 1 1 d . . .
H25A H 0.6324 0.7333 1.2369 0.131 Uiso 1 1 calc R . .
H25B H 0.6642 0.9037 1.2013 0.131 Uiso 1 1 calc R . .
C26 C 0.72716(14) 0.7109(4) 1.2585(2) 0.1363(12) Uani 1 1 d . . .
H26A H 0.7274 0.5798 1.2656 0.204 Uiso 1 1 calc R . .
H26B H 0.7343 0.7681 1.3176 0.204 Uiso 1 1 calc R . .
H26C H 0.7597 0.7464 1.2269 0.204 Uiso 1 1 calc R . .
N1 N 0.07515(7) 0.7927(2) 0.08059(9) 0.0563(4) Uani 1 1 d . . .
O1 O -0.01081(7) 0.81995(18) -0.18979(8) 0.0701(4) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.387(2) . ?
C1 C6 1.406(2) . ?
C1 C2 1.407(3) . ?
C2 C3 1.365(3) . ?
C3 C4 1.389(3) . ?
C4 C5 1.359(3) . ?
C5 C6 1.397(3) . ?
C6 C7 1.452(3) . ?
C7 O1 1.2374(19) . ?
C7 C8 1.458(3) . ?
C8 C10 1.380(2) 3_565 ?
C8 C9 1.414(2) . ?
C9 C10 1.384(2) . ?
C9 N1 1.385(2) . ?
C10 C8 1.380(2) 3_565 ?
C11 N1 1.472(2) . ?
C11 C12 1.508(3) . ?
C12 C13 1.518(2) . ?
C13 C14 1.499(3) . ?
C14 C15 1.516(3) . ?
C15 C16 1.505(3) . ?
C16 C17 1.496(3) . ?
C17 C18 1.511(3) . ?
C18 C19 1.500(3) . ?
C19 C20 1.503(3) . ?
C20 C21 1.492(3) . ?
C21 C22 1.500(3) . ?
C22 C23 1.497(3) . ?
C23 C24 1.504(3) . ?
C24 C25 1.488(3) . ?
C25 C26 1.501(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
N1 C1 C6 120.82(18) . . ?
N1 C1 C2 121.06(18) . . ?
C6 C1 C2 118.12(19) . . ?
C3 C2 C1 120.7(2) . . ?
C2 C3 C4 121.1(2) . . ?
C5 C4 C3 119.1(2) . . ?
C4 C5 C6 121.6(2) . . ?
C5 C6 C1 119.35(19) . . ?
C5 C6 C7 119.84(18) . . ?
C1 C6 C7 120.81(18) . . ?
O1 C7 C6 121.94(17) . . ?
O1 C7 C8 121.87(18) . . ?
C6 C7 C8 116.18(17) . . ?
C10 C8 C9 120.92(17) 3_565 . ?
C10 C8 C7 118.88(17) 3_565 . ?
C9 C8 C7 120.18(18) . . ?
C10 C9 N1 122.04(16) . . ?
C10 C9 C8 117.00(17) . . ?
N1 C9 C8 120.96(17) . . ?
C8 C10 C9 122.08(17) 3_565 . ?
N1 C11 C12 115.50(16) . . ?
C11 C12 C13 109.85(17) . . ?
C14 C13 C12 116.01(19) . . ?
C13 C14 C15 113.8(2) . . ?
C16 C15 C14 114.1(2) . . ?
C17 C16 C15 115.2(2) . . ?
C16 C17 C18 114.8(2) . . ?
C19 C18 C17 115.1(2) . . ?
C18 C19 C20 115.7(2) . . ?
C21 C20 C19 115.1(2) . . ?
C20 C21 C22 116.2(2) . . ?
C23 C22 C21 115.1(2) . . ?
C22 C23 C24 116.7(2) . . ?
C25 C24 C23 115.1(2) . . ?
C24 C25 C26 115.9(3) . . ?
C9 N1 C1 120.51(15) . . ?
C9 N1 C11 119.51(15) . . ?
C1 N1 C11 119.63(16) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C5 H5 O1 0.93 2.53 3.342(3) 145.9 2_554
C11 H11A O1 0.97 2.46 3.387(2) 159.6 4_576
C11 H11B O1 0.97 2.54 3.298(2) 135.3 3_575

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.123
_refine_diff_density_min         -0.133
_refine_diff_density_rms         0.027
#===END

data_b
_database_code_depnum_ccdc_archive 'CCDC 700175'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C52 H76 N2 O2'
_chemical_formula_weight         761.15

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   'P2(1)/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                   16.912(3)
_cell_length_b                   9.830(2)
_cell_length_c                   15.129(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 114.41(3)
_cell_angle_gamma                90.00
_cell_volume                     2290.1(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    13227
_cell_measurement_theta_min      3.05
_cell_measurement_theta_max      27.44

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.17
_exptl_crystal_density_meas      none
_exptl_crystal_density_diffrn    1.104
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             836
_exptl_absorpt_coefficient_mu    0.065
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9709
_exptl_absorpt_correction_T_max  0.9892
_exptl_absorpt_process_details   
;
Higash,T(1995) Progrom for Absorption Correcttion.
Rigaku Corporation,Tokyo,Japan.
;
_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  'Omega scan'
_diffrn_measurement_method       10.0
_diffrn_detector_area_resol_mean none
_diffrn_standards_number         none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_decay_%        none
_diffrn_reflns_number            21151
_diffrn_reflns_av_R_equivalents  0.0424
_diffrn_reflns_av_sigmaI/netI    0.0447
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.05
_diffrn_reflns_theta_max         27.44
_reflns_number_total             5207
_reflns_number_gt                2757
_reflns_threshold_expression     >2sigma(I)

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

_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0568P)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    refall
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5207
_refine_ls_number_parameters     401
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0949
_refine_ls_R_factor_gt           0.0468
_refine_ls_wR_factor_ref         0.1222
_refine_ls_wR_factor_gt          0.1125
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_restrained_S_all      1.016
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.39989(9) -0.22777(13) 0.12135(10) 0.0370(3) Uani 1 1 d . . .
C2 C 0.35970(10) -0.27395(16) 0.18141(12) 0.0468(4) Uani 1 1 d . . .
C3 C 0.32944(12) -0.40473(17) 0.17318(13) 0.0544(5) Uani 1 1 d . . .
C4 C 0.33811(12) -0.49586(18) 0.10716(13) 0.0577(5) Uani 1 1 d . . .
C5 C 0.37553(11) -0.45266(15) 0.04737(12) 0.0498(4) Uani 1 1 d . . .
C6 C 0.40542(9) -0.31830(13) 0.05212(10) 0.0393(4) Uani 1 1 d . . .
C7 C 0.44174(10) -0.27548(14) -0.01559(10) 0.0409(4) Uani 1 1 d . . .
C8 C 0.47141(9) -0.13366(13) -0.00599(10) 0.0345(3) Uani 1 1 d . . .
C9 C 0.46589(9) -0.04784(13) 0.06617(9) 0.0346(3) Uani 1 1 d . . .
C10 C 0.49467(10) 0.08575(13) 0.06948(10) 0.0379(4) Uani 1 1 d . . .
H10 H 0.4910 0.1447 0.1157 0.045 Uiso 1 1 calc R . .
C11 C 0.43527(11) -0.00861(15) 0.21095(11) 0.0395(4) Uani 1 1 d . . .
C12 C 0.35336(11) 0.07524(16) 0.18602(12) 0.0442(4) Uani 1 1 d . . .
C13 C 0.35943(11) 0.16458(17) 0.27040(12) 0.0480(4) Uani 1 1 d . . .
C14 C 0.27497(11) 0.23557(17) 0.25468(13) 0.0481(4) Uani 1 1 d . . .
C15 C 0.28062(12) 0.32214(18) 0.34005(13) 0.0511(4) Uani 1 1 d . . .
C16 C 0.19688(13) 0.39557(19) 0.32409(14) 0.0544(5) Uani 1 1 d . . .
C17 C 0.20025(13) 0.4728(2) 0.41235(14) 0.0585(5) Uani 1 1 d . . .
C18 C 0.11513(13) 0.5434(2) 0.39510(14) 0.0593(5) Uani 1 1 d . . .
C19 C 0.11547(14) 0.6205(2) 0.48221(15) 0.0630(5) Uani 1 1 d . . .
C20 C 0.02974(13) 0.6903(2) 0.46316(15) 0.0610(5) Uani 1 1 d . . .
C21 C 0.03024(13) 0.7685(2) 0.54941(15) 0.0617(5) Uani 1 1 d . . .
C22 C -0.05489(13) 0.8375(2) 0.53361(14) 0.0591(5) Uani 1 1 d . . .
C23 C -0.05010(13) 0.9141(2) 0.62288(14) 0.0602(5) Uani 1 1 d . . .
C24 C -0.13336(12) 0.9861(2) 0.61121(14) 0.0570(5) Uani 1 1 d . . .
C25 C -0.12506(13) 1.0643(2) 0.70130(15) 0.0623(5) Uani 1 1 d . . .
C26 C -0.20723(15) 1.1389(3) 0.6903(2) 0.0742(6) Uani 1 1 d . . .
H2 H 0.3527(10) -0.2150(14) 0.2293(11) 0.052(4) Uiso 1 1 d . . .
H3 H 0.3029(11) -0.4327(17) 0.2161(12) 0.074(5) Uiso 1 1 d . . .
H4 H 0.3161(11) -0.5887(17) 0.1012(12) 0.068(5) Uiso 1 1 d . . .
H5 H 0.3861(11) -0.5159(16) 0.0002(12) 0.068(5) Uiso 1 1 d . . .
H11A H 0.4883(9) 0.0533(13) 0.2286(9) 0.037(4) Uiso 1 1 d . . .
H12A H 0.3429(10) 0.1345(14) 0.1286(11) 0.050(4) Uiso 1 1 d . . .
H13A H 0.4063(10) 0.2331(14) 0.2833(11) 0.052(4) Uiso 1 1 d . . .
H14A H 0.2521(11) 0.2924(16) 0.1942(13) 0.067(5) Uiso 1 1 d . . .
H15A H 0.3295(12) 0.3915(16) 0.3555(12) 0.069(5) Uiso 1 1 d . . .
H16A H 0.1809(12) 0.458(2) 0.2639(14) 0.090(6) Uiso 1 1 d . . .
H17A H 0.2134(12) 0.4062(19) 0.4664(14) 0.084(6) Uiso 1 1 d . . .
H18A H 0.1011(11) 0.6088(16) 0.3382(13) 0.065(5) Uiso 1 1 d . . .
H19A H 0.1618(12) 0.6896(18) 0.5035(13) 0.070(6) Uiso 1 1 d . . .
H20A H 0.0137(12) 0.7529(19) 0.4080(14) 0.081(6) Uiso 1 1 d . . .
H21A H 0.0804(14) 0.838(2) 0.5707(14) 0.093(7) Uiso 1 1 d . . .
H22A H -0.0722(11) 0.9039(17) 0.4754(13) 0.071(5) Uiso 1 1 d . . .
H23A H 0.0020(13) 0.9842(19) 0.6406(12) 0.083(6) Uiso 1 1 d . . .
H24A H -0.1483(12) 1.0515(18) 0.5537(13) 0.074(6) Uiso 1 1 d . . .
H25A H -0.0753(12) 1.1315(17) 0.7180(12) 0.071(6) Uiso 1 1 d . . .
H26A H -0.2249(14) 1.203(2) 0.6359(16) 0.098(8) Uiso 1 1 d . . .
H11B H 0.4441(9) -0.0663(13) 0.2655(10) 0.041(4) Uiso 1 1 d . . .
H12B H 0.2995(10) 0.0126(14) 0.1667(10) 0.050(4) Uiso 1 1 d . . .
H13B H 0.3786(11) 0.1106(15) 0.3330(12) 0.064(5) Uiso 1 1 d . . .
H14B H 0.2298(10) 0.1674(16) 0.2416(11) 0.056(5) Uiso 1 1 d . . .
H15B H 0.2999(10) 0.2661(15) 0.3975(12) 0.057(5) Uiso 1 1 d . . .
H16B H 0.1506(12) 0.3305(17) 0.3036(13) 0.065(5) Uiso 1 1 d . . .
H17B H 0.2494(12) 0.5411(18) 0.4307(12) 0.069(6) Uiso 1 1 d . . .
H18B H 0.0671(11) 0.4746(17) 0.3760(12) 0.068(6) Uiso 1 1 d . . .
H19B H 0.1315(13) 0.556(2) 0.5420(15) 0.098(7) Uiso 1 1 d . . .
H20B H -0.0163(12) 0.6214(18) 0.4467(12) 0.076(6) Uiso 1 1 d . . .
H21B H 0.0495(12) 0.7066(19) 0.6064(15) 0.084(6) Uiso 1 1 d . . .
H22B H -0.1016(12) 0.7663(18) 0.5135(13) 0.075(6) Uiso 1 1 d . . .
H23B H -0.0327(12) 0.8493(18) 0.6799(14) 0.081(6) Uiso 1 1 d . . .
H24B H -0.1826(12) 0.9195(16) 0.5963(12) 0.061(5) Uiso 1 1 d . . .
H25B H -0.1072(12) 0.9977(18) 0.7645(14) 0.094(6) Uiso 1 1 d . . .
H26B H -0.2001(14) 1.193(2) 0.7515(17) 0.112(8) Uiso 1 1 d . . .
H26C H -0.2585(15) 1.076(2) 0.6757(15) 0.101(8) Uiso 1 1 d . . .
N1 N 0.43306(8) -0.09664(11) 0.13083(8) 0.0378(3) Uani 1 1 d . . .
O1 O 0.44620(8) -0.35221(10) -0.07774(8) 0.0608(4) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.3893(17) . ?
C1 C6 1.4067(18) . ?
C1 C2 1.4155(19) . ?
C2 C3 1.370(2) . ?
C3 C4 1.394(2) . ?
C4 C5 1.368(2) . ?
C5 C6 1.4053(19) . ?
C6 C7 1.4574(19) . ?
C7 O1 1.2318(16) . ?
C7 C8 1.4683(19) . ?
C8 C10 1.3890(18) 3_655 ?
C8 C9 1.4129(18) . ?
C9 C10 1.3941(19) . ?
C9 N1 1.3944(16) . ?
C10 C8 1.3890(18) 3_655 ?
C11 N1 1.4770(17) . ?
C11 C12 1.519(2) . ?
C12 C13 1.518(2) . ?
C13 C14 1.518(2) . ?
C14 C15 1.516(2) . ?
C15 C16 1.517(2) . ?
C16 C17 1.516(2) . ?
C17 C18 1.521(2) . ?
C18 C19 1.518(2) . ?
C19 C20 1.520(2) . ?
C20 C21 1.512(2) . ?
C21 C22 1.518(2) . ?
C22 C23 1.519(2) . ?
C23 C24 1.519(2) . ?
C24 C25 1.520(2) . ?
C25 C26 1.518(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
N1 C1 C6 121.03(12) . . ?
N1 C1 C2 120.78(13) . . ?
C6 C1 C2 118.19(13) . . ?
C3 C2 C1 120.19(16) . . ?
C2 C3 C4 121.48(16) . . ?
C5 C4 C3 119.25(16) . . ?
C4 C5 C6 120.85(16) . . ?
C5 C6 C1 119.96(13) . . ?
C5 C6 C7 118.86(13) . . ?
C1 C6 C7 121.18(12) . . ?
O1 C7 C6 122.43(13) . . ?
O1 C7 C8 122.05(13) . . ?
C6 C7 C8 115.51(12) . . ?
C10 C8 C9 120.66(12) 3_655 . ?
C10 C8 C7 118.39(12) 3_655 . ?
C9 C8 C7 120.96(12) . . ?
C10 C9 N1 122.22(12) . . ?
C10 C9 C8 117.17(12) . . ?
N1 C9 C8 120.61(12) . . ?
C8 C10 C9 122.17(12) 3_655 . ?
N1 C11 C12 113.76(13) . . ?
C13 C12 C11 111.56(14) . . ?
C14 C13 C12 113.72(15) . . ?
C15 C14 C13 113.62(15) . . ?
C14 C15 C16 113.92(16) . . ?
C17 C16 C15 113.90(16) . . ?
C16 C17 C18 112.90(16) . . ?
C19 C18 C17 114.53(17) . . ?
C18 C19 C20 113.55(17) . . ?
C21 C20 C19 113.67(17) . . ?
C20 C21 C22 115.13(17) . . ?
C21 C22 C23 112.51(17) . . ?
C22 C23 C24 114.90(17) . . ?
C23 C24 C25 113.17(17) . . ?
C26 C25 C24 113.89(18) . . ?
C1 N1 C9 120.51(11) . . ?
C1 N1 C11 120.03(11) . . ?
C9 N1 C11 119.46(11) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C11 H11B O1 0.960(14) 2.490(14) 3.4113(19) 160.7(11) 4_556

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        27.44
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.158
_refine_diff_density_min         -0.210
_refine_diff_density_rms         0.036


