# Supplementary Material (ESI) for Journal of Materials Chemistry
# This journal is (C) The Royal Society of Chemistry 2007


data_global

_journal_coden_Cambridge         1145

loop_
_publ_author_name
'Wei Xu'
"Chong'an Di"
'Yunqi Liu'
'Yabin Song'
'Deqing Zhang'
'Daoben Zhu'

_publ_contact_author_name        'Wei Xu'
_publ_contact_author_address     
;
Beijing National Laboratory for Molecular Science
Institute of Chemistry, Chinese Academy of Sciences
Beijing
100080
CHINA
;

_publ_contact_author_email       WXU@ICCAS.AC.CN

_publ_requested_journal          'Journal of Materials Chemistry'

_publ_section_title              
;
New Semiconductors Based on Triphenylamine with
Macrocyclic Architecture: Synthesis, Properties and Applications in
OFETs
;

data_2
_database_code_depnum_ccdc_archive 'CCDC 650557'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C48 H46 N2'
_chemical_formula_sum            'C48 H46 N2'
_chemical_formula_weight         650.87

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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.514(2)
_cell_length_b                   11.309(3)
_cell_length_c                   16.393(5)
_cell_angle_alpha                83.502(14)
_cell_angle_beta                 78.733(16)
_cell_angle_gamma                69.532(13)
_cell_volume                     1788.9(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    113(2)
_cell_measurement_reflns_used    3827
_cell_measurement_theta_min      1.3
_cell_measurement_theta_max      27.9

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.208
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             696
_exptl_absorpt_coefficient_mu    0.069
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9931
_exptl_absorpt_correction_T_max  0.9959
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      113(2)
_diffrn_radiation_wavelength     0.71070
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_monochromator  confocal
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       \w
_diffrn_detector_area_resol_mean 7.31
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            14931
_diffrn_reflns_av_R_equivalents  0.0457
_diffrn_reflns_av_sigmaI/netI    0.0782
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.27
_diffrn_reflns_theta_max         26.00
_reflns_number_total             6984
_reflns_number_gt                4531
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       CrystalClear
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  'CrystalStructure 3.7.0'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0675P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.017(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_number_reflns         6984
_refine_ls_number_parameters     499
_refine_ls_number_restraints     56
_refine_ls_R_factor_all          0.0963
_refine_ls_R_factor_gt           0.0578
_refine_ls_wR_factor_ref         0.1452
_refine_ls_wR_factor_gt          0.1248
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 1.12528(16) -0.12295(16) 0.80648(11) 0.0276(5) Uani 1 1 d . . .
N2 N 0.89448(16) 0.39726(16) 0.44942(11) 0.0273(5) Uani 1 1 d . . .
C1 C 1.20554(19) -0.1223(2) 0.72547(13) 0.0238(5) Uani 1 1 d . . .
C2 C 1.1952(2) -0.0069(2) 0.68102(13) 0.0253(5) Uani 1 1 d . . .
H2 H 1.1397 0.0697 0.7068 0.030 Uiso 1 1 calc R . .
C3 C 1.26387(19) -0.0022(2) 0.60052(13) 0.0243(5) Uani 1 1 d . . .
H3 H 1.2542 0.0776 0.5720 0.029 Uiso 1 1 calc R . .
C4 C 1.34771(19) -0.1126(2) 0.55984(13) 0.0236(5) Uani 1 1 d . . .
C5 C 1.3621(2) -0.2266(2) 0.60578(14) 0.0263(5) Uani 1 1 d . . .
H5 H 1.4218 -0.3028 0.5810 0.032 Uiso 1 1 calc R . .
C6 C 1.2923(2) -0.2328(2) 0.68679(13) 0.0259(5) Uani 1 1 d . . .
H6 H 1.3036 -0.3125 0.7158 0.031 Uiso 1 1 calc R . .
C7 C 1.4226(2) -0.1122(2) 0.47392(14) 0.0285(5) Uani 1 1 d . . .
H7 H 1.5044 -0.1825 0.4613 0.034 Uiso 1 1 calc R . .
C8 C 1.3913(2) -0.0267(2) 0.41146(14) 0.0280(5) Uani 1 1 d . . .
H8 H 1.4564 -0.0378 0.3613 0.034 Uiso 1 1 calc R . .
C9 C 1.2635(2) 0.0841(2) 0.41374(12) 0.0231(5) Uani 1 1 d . . .
C10 C 1.1350(2) 0.0670(2) 0.43281(13) 0.0265(5) Uani 1 1 d . . .
H10 H 1.1306 -0.0161 0.4398 0.032 Uiso 1 1 calc R . .
C11 C 1.0142(2) 0.1701(2) 0.44155(13) 0.0267(5) Uani 1 1 d . . .
H11 H 0.9277 0.1572 0.4536 0.032 Uiso 1 1 calc R . .
C12 C 1.0191(2) 0.2921(2) 0.43282(13) 0.0244(5) Uani 1 1 d . . .
C13 C 1.1456(2) 0.3107(2) 0.40923(13) 0.0252(5) Uani 1 1 d . . .
H13 H 1.1495 0.3939 0.3998 0.030 Uiso 1 1 calc R . .
C14 C 1.2662(2) 0.2070(2) 0.39950(13) 0.0253(5) Uani 1 1 d . . .
H14 H 1.3522 0.2202 0.3828 0.030 Uiso 1 1 calc R . .
C15 C 0.9919(2) -0.02609(19) 0.82028(13) 0.0238(5) Uani 1 1 d . . .
C16 C 0.9548(2) 0.0531(2) 0.88614(13) 0.0276(5) Uani 1 1 d . . .
H16 H 1.0146 0.0392 0.9255 0.033 Uiso 1 1 calc R . .
C17 C 0.8306(2) 0.1525(2) 0.89450(13) 0.0272(5) Uani 1 1 d . . .
H17 H 0.8045 0.2045 0.9407 0.033 Uiso 1 1 calc R . .
C18 C 0.7436(2) 0.1770(2) 0.83581(13) 0.0249(5) Uani 1 1 d . . .
C19 C 0.7794(2) 0.0922(2) 0.77230(14) 0.0271(5) Uani 1 1 d . . .
H19 H 0.7188 0.1041 0.7338 0.033 Uiso 1 1 calc R . .
C20 C 0.9013(2) -0.0082(2) 0.76497(13) 0.0265(5) Uani 1 1 d . . .
H20 H 0.9234 -0.0653 0.7220 0.032 Uiso 1 1 calc R . .
C21 C 0.6175(2) 0.2911(2) 0.83847(14) 0.0273(5) Uani 1 1 d . . .
H21 H 0.5565 0.3061 0.8902 0.033 Uiso 1 1 calc R . .
C22 C 0.5817(2) 0.3741(2) 0.77548(14) 0.0274(5) Uani 1 1 d . . .
H22 H 0.4926 0.4361 0.7855 0.033 Uiso 1 1 calc R . .
C23 C 0.6634(2) 0.38188(19) 0.69182(13) 0.0247(5) Uani 1 1 d . . .
C24 C 0.5971(2) 0.4325(2) 0.62356(14) 0.0264(5) Uani 1 1 d . . .
H24 H 0.4993 0.4622 0.6317 0.032 Uiso 1 1 calc R . .
C25 C 0.6705(2) 0.4407(2) 0.54367(14) 0.0261(5) Uani 1 1 d . . .
H25 H 0.6225 0.4759 0.4984 0.031 Uiso 1 1 calc R . .
C26 C 0.8141(2) 0.39730(19) 0.52994(13) 0.0250(5) Uani 1 1 d . . .
C27 C 0.8813(2) 0.35117(19) 0.59852(13) 0.0254(5) Uani 1 1 d . . .
H27 H 0.9789 0.3246 0.5908 0.030 Uiso 1 1 calc R . .
C28 C 0.8075(2) 0.3437(2) 0.67737(14) 0.0258(5) Uani 1 1 d . . .
H28 H 0.8557 0.3119 0.7229 0.031 Uiso 1 1 calc R . .
C29 C 1.1584(2) -0.2255(2) 0.86515(13) 0.0240(5) Uani 1 1 d . . .
C30 C 1.2953(2) -0.2938(2) 0.87301(14) 0.0291(5) Uani 1 1 d . . .
H30 H 1.3671 -0.2679 0.8404 0.035 Uiso 1 1 calc R . .
C31 C 1.3276(2) -0.3983(2) 0.92759(14) 0.0296(5) Uani 1 1 d . . .
H31 H 1.4216 -0.4434 0.9309 0.036 Uiso 1 1 calc R . .
C32 C 1.2266(2) -0.4394(2) 0.97777(13) 0.0272(5) Uani 1 1 d . . .
C33 C 1.0898(2) -0.3668(2) 0.97271(13) 0.0262(5) Uani 1 1 d . . .
H33 H 1.0181 -0.3892 1.0084 0.031 Uiso 1 1 calc R . .
C34 C 1.0555(2) -0.2631(2) 0.91729(13) 0.0252(5) Uani 1 1 d . . .
H34 H 0.9615 -0.2171 0.9147 0.030 Uiso 1 1 calc R . .
C35 C 1.2628(2) -0.5545(2) 1.03647(13) 0.0334(6) Uani 1 1 d D A .
H35A H 1.3638 -0.5970 1.0262 0.040 Uiso 1 1 calc R . .
H35B H 1.2202 -0.6142 1.0237 0.040 Uiso 1 1 calc R . .
C36 C 1.2166(2) -0.5262(2) 1.12789(14) 0.0391(6) Uani 1 1 d D . .
H36A H 1.1190 -0.5089 1.1415 0.047 Uiso 0.821(5) 1 d PR A 1
H36B H 1.2343 -0.4513 1.1368 0.047 Uiso 0.821(5) 1 d PR A 1
H36C H 1.1240 -0.4678 1.1356 0.047 Uiso 0.179(5) 1 d PR A 2
H36D H 1.2744 -0.4868 1.1444 0.047 Uiso 0.179(5) 1 d PR A 2
C37 C 1.2874(4) -0.6337(3) 1.1872(2) 0.0372(9) Uani 0.821(5) 1 d PDU A 1
H37A H 1.3884 -0.6533 1.1732 0.045 Uiso 0.821(5) 1 calc PR A 1
H37B H 1.2575 -0.6058 1.2451 0.045 Uiso 0.821(5) 1 calc PR A 1
C38 C 1.2534(3) -0.7521(3) 1.18169(19) 0.0432(10) Uani 0.821(5) 1 d PDU A 1
H38A H 1.3009 -0.8188 1.2198 0.065 Uiso 0.821(5) 1 calc PR A 1
H38B H 1.2836 -0.7804 1.1246 0.065 Uiso 0.821(5) 1 calc PR A 1
H38C H 1.1538 -0.7336 1.1971 0.065 Uiso 0.821(5) 1 calc PR A 1
C37' C 1.2181(13) -0.6454(12) 1.1840(7) 0.045(4) Uani 0.179(5) 1 d PDU A 2
H37C H 1.1704 -0.6211 1.2410 0.054 Uiso 0.179(5) 1 calc PR A 2
H37D H 1.1691 -0.6920 1.1620 0.054 Uiso 0.179(5) 1 calc PR A 2
C38' C 1.3668(13) -0.7297(13) 1.1863(10) 0.063(5) Uani 0.179(5) 1 d PDU A 2
H38D H 1.3680 -0.8059 1.2216 0.095 Uiso 0.179(5) 1 calc PR A 2
H38E H 1.4145 -0.6836 1.2090 0.095 Uiso 0.179(5) 1 calc PR A 2
H38F H 1.4135 -0.7537 1.1297 0.095 Uiso 0.179(5) 1 calc PR A 2
C39 C 0.84796(19) 0.4828(2) 0.38257(13) 0.0242(5) Uani 1 1 d . . .
C40 C 0.8799(2) 0.4406(2) 0.30211(14) 0.0274(5) Uani 1 1 d . . .
H40 H 0.9309 0.3542 0.2925 0.033 Uiso 1 1 calc R . .
C41 C 0.8379(2) 0.5236(2) 0.23574(14) 0.0299(5) Uani 1 1 d . . .
H41 H 0.8608 0.4925 0.1814 0.036 Uiso 1 1 calc R . .
C42 C 0.7632(2) 0.6511(2) 0.24647(14) 0.0322(6) Uani 1 1 d D B .
C43 C 0.7320(2) 0.6921(2) 0.32724(14) 0.0288(5) Uani 1 1 d . . .
H43 H 0.6810 0.7785 0.3367 0.035 Uiso 1 1 calc R . .
C44 C 0.7731(2) 0.6105(2) 0.39442(13) 0.0262(5) Uani 1 1 d . . .
H44 H 0.7503 0.6417 0.4487 0.031 Uiso 1 1 calc R . .
C45 C 0.7194(3) 0.7375(2) 0.17315(17) 0.0618(9) Uani 1 1 d D . .
H45A H 0.6235 0.7850 0.1888 0.074 Uiso 0.521(4) 1 d PR B 1
H45B H 0.7258 0.6840 0.1300 0.074 Uiso 0.521(4) 1 d PR B 1
H45C H 0.6790 0.6955 0.1432 0.074 Uiso 0.479(4) 1 d PR B 2
H45D H 0.8003 0.7449 0.1371 0.074 Uiso 0.479(4) 1 d PR B 2
C46 C 0.7826(5) 0.8222(5) 0.1362(3) 0.0437(14) Uani 0.521(4) 1 d PD B 1
H46A H 0.8797 0.7742 0.1141 0.052 Uiso 0.521(4) 1 calc PR B 1
H46B H 0.7832 0.8759 0.1797 0.052 Uiso 0.521(4) 1 calc PR B 1
C47 C 0.7189(6) 0.9090(6) 0.0654(4) 0.0503(17) Uani 0.521(4) 1 d PD B 1
H47A H 0.7872 0.9457 0.0330 0.060 Uiso 0.521(4) 1 calc PR B 1
H47B H 0.6992 0.8575 0.0277 0.060 Uiso 0.521(4) 1 calc PR B 1
C48 C 0.5867(7) 1.0163(6) 0.0945(5) 0.0651(19) Uani 0.521(4) 1 d PD B 1
H48A H 0.5517 1.0670 0.0459 0.098 Uiso 0.521(4) 1 calc PR B 1
H48B H 0.6057 1.0697 0.1302 0.098 Uiso 0.521(4) 1 calc PR B 1
H48C H 0.5177 0.9810 0.1258 0.098 Uiso 0.521(4) 1 calc PR B 1
C46' C 0.6216(4) 0.8630(4) 0.1855(3) 0.0308(13) Uani 0.479(4) 1 d PD B 2
H46C H 0.6638 0.9132 0.2101 0.037 Uiso 0.479(4) 1 calc PR B 2
H46D H 0.5401 0.8576 0.2257 0.037 Uiso 0.479(4) 1 calc PR B 2
C47' C 0.5745(5) 0.9319(6) 0.1047(3) 0.0462(16) Uani 0.479(4) 1 d PD B 2
H47C H 0.5539 0.8732 0.0730 0.055 Uiso 0.479(4) 1 calc PR B 2
H47D H 0.4883 1.0036 0.1190 0.055 Uiso 0.479(4) 1 calc PR B 2
C48' C 0.6798(7) 0.9806(7) 0.0505(4) 0.0496(18) Uani 0.479(4) 1 d PD B 2
H48D H 0.6442 1.0238 0.0002 0.074 Uiso 0.479(4) 1 calc PR B 2
H48E H 0.7646 0.9098 0.0348 0.074 Uiso 0.479(4) 1 calc PR B 2
H48F H 0.6994 1.0401 0.0811 0.074 Uiso 0.479(4) 1 calc PR B 2

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
N1 0.0239(9) 0.0267(10) 0.0236(11) 0.0044(8) 0.0015(8) -0.0026(7)
N2 0.0242(9) 0.0283(11) 0.0204(10) 0.0028(8) -0.0001(8) -0.0010(8)
C1 0.0209(11) 0.0274(12) 0.0212(12) 0.0003(9) -0.0020(9) -0.0070(9)
C2 0.0268(11) 0.0210(11) 0.0264(13) -0.0029(9) -0.0023(9) -0.0064(9)
C3 0.0262(11) 0.0213(11) 0.0244(12) 0.0025(9) -0.0040(9) -0.0078(9)
C4 0.0186(10) 0.0251(12) 0.0238(12) 0.0008(9) -0.0028(9) -0.0045(8)
C5 0.0243(11) 0.0234(12) 0.0282(13) -0.0016(9) -0.0033(9) -0.0048(9)
C6 0.0258(11) 0.0222(12) 0.0269(13) 0.0028(9) -0.0032(9) -0.0063(9)
C7 0.0207(11) 0.0294(13) 0.0292(13) -0.0027(10) -0.0002(9) -0.0023(9)
C8 0.0221(11) 0.0304(13) 0.0238(13) -0.0014(10) 0.0019(9) -0.0027(9)
C9 0.0230(11) 0.0268(12) 0.0145(11) 0.0007(8) -0.0009(8) -0.0038(9)
C10 0.0290(12) 0.0239(12) 0.0255(13) 0.0011(9) -0.0030(9) -0.0091(9)
C11 0.0238(11) 0.0292(13) 0.0261(13) 0.0018(9) -0.0040(9) -0.0086(9)
C12 0.0235(11) 0.0278(12) 0.0186(12) 0.0000(9) -0.0045(9) -0.0042(9)
C13 0.0283(12) 0.0233(12) 0.0243(12) -0.0001(9) -0.0036(9) -0.0100(9)
C14 0.0229(11) 0.0295(13) 0.0236(12) -0.0004(9) -0.0027(9) -0.0100(9)
C15 0.0251(11) 0.0206(11) 0.0226(12) 0.0029(9) -0.0011(9) -0.0064(9)
C16 0.0316(12) 0.0276(13) 0.0223(12) 0.0029(9) -0.0060(9) -0.0089(9)
C17 0.0325(12) 0.0253(12) 0.0201(12) -0.0020(9) 0.0004(9) -0.0074(9)
C18 0.0245(11) 0.0261(12) 0.0209(12) 0.0015(9) 0.0029(9) -0.0089(9)
C19 0.0250(11) 0.0298(13) 0.0272(13) 0.0003(10) -0.0040(9) -0.0107(9)
C20 0.0284(12) 0.0250(12) 0.0255(13) -0.0041(9) 0.0000(9) -0.0096(9)
C21 0.0242(11) 0.0286(13) 0.0241(13) -0.0008(9) 0.0013(9) -0.0056(9)
C22 0.0219(11) 0.0260(12) 0.0284(13) -0.0023(10) 0.0011(9) -0.0033(9)
C23 0.0254(11) 0.0207(11) 0.0256(13) -0.0015(9) -0.0004(9) -0.0068(9)
C24 0.0214(11) 0.0232(12) 0.0310(13) -0.0009(9) -0.0021(9) -0.0046(9)
C25 0.0250(11) 0.0256(12) 0.0267(13) 0.0007(9) -0.0094(9) -0.0052(9)
C26 0.0253(11) 0.0212(11) 0.0249(13) -0.0003(9) -0.0018(9) -0.0049(9)
C27 0.0222(11) 0.0242(12) 0.0275(13) -0.0007(9) -0.0023(9) -0.0061(8)
C28 0.0255(11) 0.0241(12) 0.0265(13) 0.0014(9) -0.0057(9) -0.0069(9)
C29 0.0253(11) 0.0243(12) 0.0207(12) -0.0003(9) -0.0031(9) -0.0067(9)
C30 0.0252(12) 0.0317(13) 0.0274(13) 0.0020(10) -0.0033(9) -0.0075(9)
C31 0.0268(12) 0.0326(13) 0.0247(13) -0.0011(10) -0.0044(10) -0.0043(10)
C32 0.0349(12) 0.0235(12) 0.0197(12) -0.0004(9) -0.0036(9) -0.0061(9)
C33 0.0296(12) 0.0259(12) 0.0224(12) -0.0009(9) 0.0006(9) -0.0114(9)
C34 0.0247(11) 0.0259(12) 0.0228(12) -0.0006(9) -0.0038(9) -0.0060(9)
C35 0.0393(13) 0.0289(13) 0.0280(14) 0.0012(10) -0.0046(10) -0.0077(10)
C36 0.0515(15) 0.0340(14) 0.0283(14) 0.0022(11) -0.0051(11) -0.0119(11)
C37 0.048(2) 0.043(2) 0.0285(17) 0.0094(14) -0.0133(16) -0.0250(17)
C38 0.060(2) 0.037(2) 0.0318(18) 0.0026(14) -0.0121(15) -0.0153(16)
C37' 0.052(7) 0.044(7) 0.033(6) 0.015(6) -0.019(6) -0.009(6)
C38' 0.056(8) 0.050(9) 0.060(9) 0.020(7) -0.008(7) 0.002(7)
C39 0.0204(11) 0.0268(12) 0.0228(12) 0.0009(9) -0.0017(9) -0.0062(9)
C40 0.0273(12) 0.0233(12) 0.0296(13) -0.0017(9) -0.0035(10) -0.0065(9)
C41 0.0372(13) 0.0295(13) 0.0214(13) -0.0035(10) -0.0035(10) -0.0093(10)
C42 0.0414(13) 0.0276(13) 0.0257(13) 0.0022(10) -0.0067(10) -0.0096(10)
C43 0.0301(12) 0.0237(12) 0.0293(13) -0.0025(10) -0.0034(10) -0.0053(9)
C44 0.0275(11) 0.0283(12) 0.0199(12) -0.0030(9) -0.0012(9) -0.0070(9)
C45 0.109(2) 0.0328(16) 0.0349(17) 0.0021(12) -0.0226(16) -0.0088(16)
C46 0.050(3) 0.054(3) 0.031(3) 0.005(2) -0.004(2) -0.027(2)
C47 0.066(4) 0.047(4) 0.045(4) 0.019(3) -0.021(3) -0.027(3)
C48 0.082(5) 0.054(5) 0.064(5) -0.002(4) -0.015(4) -0.029(4)
C46' 0.033(3) 0.028(3) 0.031(3) 0.001(2) -0.016(2) -0.006(2)
C47' 0.046(4) 0.057(4) 0.042(4) 0.004(3) -0.016(3) -0.022(3)
C48' 0.050(4) 0.056(5) 0.046(4) 0.005(4) -0.010(3) -0.024(4)

_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 C29 1.410(3) . ?
N1 C1 1.428(3) . ?
N1 C15 1.441(2) . ?
N2 C39 1.419(3) . ?
N2 C26 1.421(3) . ?
N2 C12 1.431(2) . ?
C1 C6 1.397(3) . ?
C1 C2 1.401(3) . ?
C2 C3 1.380(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.404(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.393(3) . ?
C4 C7 1.474(3) . ?
C5 C6 1.394(3) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.333(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.480(3) . ?
C8 H8 0.9500 . ?
C9 C14 1.392(3) . ?
C9 C10 1.403(3) . ?
C10 C11 1.387(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.390(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.393(3) . ?
C13 C14 1.390(3) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 C16 1.389(3) . ?
C15 C20 1.390(3) . ?
C16 C17 1.388(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.395(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.402(3) . ?
C18 C21 1.489(3) . ?
C19 C20 1.377(3) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C22 1.332(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.480(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.395(3) . ?
C23 C28 1.402(3) . ?
C24 C25 1.395(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.394(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.398(3) . ?
C27 C28 1.382(3) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 C30 1.399(3) . ?
C29 C34 1.400(3) . ?
C30 C31 1.383(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.392(3) . ?
C31 H31 0.9500 . ?
C32 C33 1.399(3) . ?
C32 C35 1.509(3) . ?
C33 C34 1.386(3) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C35 C36 1.516(3) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.537(4) . ?
C36 C37' 1.541(8) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C36 H36D 0.9599 . ?
C37 C38 1.518(4) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C37' C38' 1.525(10) . ?
C37' H37C 0.9900 . ?
C37' H37D 0.9900 . ?
C38' H38D 0.9800 . ?
C38' H38E 0.9800 . ?
C38' H38F 0.9800 . ?
C39 C40 1.392(3) . ?
C39 C44 1.397(3) . ?
C40 C41 1.388(3) . ?
C40 H40 0.9500 . ?
C41 C42 1.392(3) . ?
C41 H41 0.9500 . ?
C42 C43 1.392(3) . ?
C42 C45 1.499(3) . ?
C43 C44 1.389(3) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
C45 C46 1.373(5) . ?
C45 C46' 1.441(4) . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C45 H45D 0.9600 . ?
C46 C47 1.530(6) . ?
C46 H45D 0.8269 . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 C48 1.525(6) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C46' C47' 1.536(5) . ?
C46' H45A 0.8712 . ?
C46' H46C 0.9900 . ?
C46' H46D 0.9900 . ?
C47' C48' 1.501(7) . ?
C47' H47C 0.9900 . ?
C47' H47D 0.9900 . ?
C48' H48D 0.9800 . ?
C48' H48E 0.9800 . ?
C48' H48F 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
C29 N1 C1 122.77(16) . . ?
C29 N1 C15 119.42(17) . . ?
C1 N1 C15 116.54(16) . . ?
C39 N2 C26 123.70(16) . . ?
C39 N2 C12 118.95(16) . . ?
C26 N2 C12 116.58(16) . . ?
C6 C1 C2 117.8(2) . . ?
C6 C1 N1 122.83(19) . . ?
C2 C1 N1 119.37(18) . . ?
C3 C2 C1 121.35(19) . . ?
C3 C2 H2 119.3 . . ?
C1 C2 H2 119.3 . . ?
C2 C3 C4 121.5(2) . . ?
C2 C3 H3 119.3 . . ?
C4 C3 H3 119.3 . . ?
C5 C4 C3 116.7(2) . . ?
C5 C4 C7 119.85(19) . . ?
C3 C4 C7 123.41(19) . . ?
C4 C5 C6 122.37(19) . . ?
C4 C5 H5 118.8 . . ?
C6 C5 H5 118.8 . . ?
C5 C6 C1 120.2(2) . . ?
C5 C6 H6 119.9 . . ?
C1 C6 H6 119.9 . . ?
C8 C7 C4 128.78(19) . . ?
C8 C7 H7 115.6 . . ?
C4 C7 H7 115.6 . . ?
C7 C8 C9 125.41(19) . . ?
C7 C8 H8 117.3 . . ?
C9 C8 H8 117.3 . . ?
C14 C9 C10 118.17(18) . . ?
C14 C9 C8 121.90(19) . . ?
C10 C9 C8 119.9(2) . . ?
C11 C10 C9 120.7(2) . . ?
C11 C10 H10 119.7 . . ?
C9 C10 H10 119.7 . . ?
C10 C11 C12 120.3(2) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 H11 119.9 . . ?
C11 C12 C13 119.57(18) . . ?
C11 C12 N2 119.71(19) . . ?
C13 C12 N2 120.7(2) . . ?
C14 C13 C12 119.7(2) . . ?
C14 C13 H13 120.1 . . ?
C12 C13 H13 120.1 . . ?
C13 C14 C9 121.30(19) . . ?
C13 C14 H14 119.3 . . ?
C9 C14 H14 119.3 . . ?
C16 C15 C20 119.51(18) . . ?
C16 C15 N1 120.86(19) . . ?
C20 C15 N1 119.57(19) . . ?
C17 C16 C15 120.1(2) . . ?
C17 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C16 C17 C18 120.8(2) . . ?
C16 C17 H17 119.6 . . ?
C18 C17 H17 119.6 . . ?
C17 C18 C19 118.12(18) . . ?
C17 C18 C21 121.64(19) . . ?
C19 C18 C21 120.22(19) . . ?
C20 C19 C18 121.0(2) . . ?
C20 C19 H19 119.5 . . ?
C18 C19 H19 119.5 . . ?
C19 C20 C15 120.2(2) . . ?
C19 C20 H20 119.9 . . ?
C15 C20 H20 119.9 . . ?
C22 C21 C18 126.4(2) . . ?
C22 C21 H21 116.8 . . ?
C18 C21 H21 116.8 . . ?
C21 C22 C23 128.14(19) . . ?
C21 C22 H22 115.9 . . ?
C23 C22 H22 115.9 . . ?
C24 C23 C28 117.05(19) . . ?
C24 C23 C22 120.13(18) . . ?
C28 C23 C22 122.80(19) . . ?
C23 C24 C25 121.78(19) . . ?
C23 C24 H24 119.1 . . ?
C25 C24 H24 119.1 . . ?
C26 C25 C24 120.29(19) . . ?
C26 C25 H25 119.9 . . ?
C24 C25 H25 119.9 . . ?
C25 C26 C27 118.29(19) . . ?
C25 C26 N2 122.83(19) . . ?
C27 C26 N2 118.88(18) . . ?
C28 C27 C26 120.87(19) . . ?
C28 C27 H27 119.6 . . ?
C26 C27 H27 119.6 . . ?
C27 C28 C23 121.6(2) . . ?
C27 C28 H28 119.2 . . ?
C23 C28 H28 119.2 . . ?
C30 C29 C34 117.63(19) . . ?
C30 C29 N1 121.19(19) . . ?
C34 C29 N1 121.18(17) . . ?
C31 C30 C29 121.0(2) . . ?
C31 C30 H30 119.5 . . ?
C29 C30 H30 119.5 . . ?
C30 C31 C32 121.99(19) . . ?
C30 C31 H31 119.0 . . ?
C32 C31 H31 119.0 . . ?
C31 C32 C33 116.64(19) . . ?
C31 C32 C35 121.71(19) . . ?
C33 C32 C35 121.6(2) . . ?
C34 C33 C32 122.1(2) . . ?
C34 C33 H33 119.0 . . ?
C32 C33 H33 119.0 . . ?
C33 C34 C29 120.56(18) . . ?
C33 C34 H34 119.7 . . ?
C29 C34 H34 119.7 . . ?
C32 C35 C36 114.21(19) . . ?
C32 C35 H35A 108.7 . . ?
C36 C35 H35A 108.7 . . ?
C32 C35 H35B 108.7 . . ?
C36 C35 H35B 108.7 . . ?
H35A C35 H35B 107.6 . . ?
C35 C36 C37 114.1(2) . . ?
C35 C36 C37' 112.4(6) . . ?
C37 C36 C37' 30.0(5) . . ?
C35 C36 H36A 108.6 . . ?
C37 C36 H36A 108.5 . . ?
C37' C36 H36A 81.7 . . ?
C35 C36 H36B 108.7 . . ?
C37 C36 H36B 108.9 . . ?
C37' C36 H36B 131.9 . . ?
H36A C36 H36B 107.8 . . ?
C35 C36 H36C 108.9 . . ?
C37 C36 H36C 129.1 . . ?
C37' C36 H36C 107.8 . . ?
H36A C36 H36C 29.1 . . ?
H36B C36 H36C 80.7 . . ?
C35 C36 H36D 109.5 . . ?
C37 C36 H36D 82.3 . . ?
C37' C36 H36D 110.2 . . ?
H36A C36 H36D 131.1 . . ?
H36B C36 H36D 29.9 . . ?
H36C C36 H36D 108.0 . . ?
C38 C37 C36 111.7(3) . . ?
C38 C37 H37A 109.3 . . ?
C36 C37 H37A 109.3 . . ?
C38 C37 H37B 109.3 . . ?
C36 C37 H37B 109.3 . . ?
H37A C37 H37B 107.9 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C38' C37' C36 109.3(8) . . ?
C38' C37' H37C 109.8 . . ?
C36 C37' H37C 109.8 . . ?
C38' C37' H37D 109.8 . . ?
C36 C37' H37D 109.8 . . ?
H37C C37' H37D 108.3 . . ?
C37' C38' H38D 109.5 . . ?
C37' C38' H38E 109.5 . . ?
H38D C38' H38E 109.5 . . ?
C37' C38' H38F 109.5 . . ?
H38D C38' H38F 109.5 . . ?
H38E C38' H38F 109.5 . . ?
C40 C39 C44 118.23(19) . . ?
C40 C39 N2 119.84(19) . . ?
C44 C39 N2 121.91(19) . . ?
C41 C40 C39 120.6(2) . . ?
C41 C40 H40 119.7 . . ?
C39 C40 H40 119.7 . . ?
C40 C41 C42 121.9(2) . . ?
C40 C41 H41 119.0 . . ?
C42 C41 H41 119.0 . . ?
C41 C42 C43 116.9(2) . . ?
C41 C42 C45 120.2(2) . . ?
C43 C42 C45 122.9(2) . . ?
C44 C43 C42 122.0(2) . . ?
C44 C43 H43 119.0 . . ?
C42 C43 H43 119.0 . . ?
C43 C44 C39 120.3(2) . . ?
C43 C44 H44 119.8 . . ?
C39 C44 H44 119.8 . . ?
C46 C45 C46' 71.9(3) . . ?
C46 C45 C42 123.4(3) . . ?
C46' C45 C42 120.3(3) . . ?
C46 C45 H45A 106.7 . . ?
C46' C45 H45A 36.0 . . ?
C42 C45 H45A 106.9 . . ?
C46 C45 H45B 105.8 . . ?
C46' C45 H45B 125.5 . . ?
C42 C45 H45B 106.2 . . ?
H45A C45 H45B 106.8 . . ?
C46 C45 H45C 123.5 . . ?
C46' C45 H45C 106.1 . . ?
C42 C45 H45C 106.5 . . ?
H45A C45 H45C 79.6 . . ?
H45B C45 H45C 28.7 . . ?
C46 C45 H45D 36.4 . . ?
C46' C45 H45D 107.8 . . ?
C42 C45 H45D 108.4 . . ?
H45A C45 H45D 140.2 . . ?
H45B C45 H45D 80.3 . . ?
H45C C45 H45D 107.1 . . ?
C45 C46 C47 116.5(4) . . ?
C45 C46 H45D 43.5 . . ?
C47 C46 H45D 121.4 . . ?
C45 C46 H46A 108.2 . . ?
C47 C46 H46A 108.2 . . ?
H45D C46 H46A 65.8 . . ?
C45 C46 H46B 108.2 . . ?
C47 C46 H46B 108.2 . . ?
H45D C46 H46B 129.8 . . ?
H46A C46 H46B 107.3 . . ?
C48 C47 C46 114.2(5) . . ?
C48 C47 H47A 108.7 . . ?
C46 C47 H47A 108.7 . . ?
C48 C47 H47B 108.7 . . ?
C46 C47 H47B 108.7 . . ?
H47A C47 H47B 107.6 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C45 C46' C47' 113.2(4) . . ?
C45 C46' H45A 40.4 . . ?
C47' C46' H45A 111.2 . . ?
C45 C46' H46C 108.9 . . ?
C47' C46' H46C 108.9 . . ?
H45A C46' H46C 137.3 . . ?
C45 C46' H46D 108.9 . . ?
C47' C46' H46D 108.9 . . ?
H45A C46' H46D 72.2 . . ?
H46C C46' H46D 107.7 . . ?
C48' C47' C46' 113.0(4) . . ?
C48' C47' H47C 109.0 . . ?
C46' C47' H47C 109.0 . . ?
C48' C47' H47D 109.0 . . ?
C46' C47' H47D 109.0 . . ?
H47C C47' H47D 107.8 . . ?
C47' C48' H48D 109.5 . . ?
C47' C48' H48E 109.5 . . ?
H48D C48' H48E 109.5 . . ?
C47' C48' H48F 109.5 . . ?
H48D C48' H48F 109.5 . . ?
H48E C48' H48F 109.5 . . ?

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
C29 N1 C1 C6 22.2(3) . . . . ?
C15 N1 C1 C6 -144.9(2) . . . . ?
C29 N1 C1 C2 -159.7(2) . . . . ?
C15 N1 C1 C2 33.2(3) . . . . ?
C6 C1 C2 C3 2.5(3) . . . . ?
N1 C1 C2 C3 -175.74(19) . . . . ?
C1 C2 C3 C4 -0.4(3) . . . . ?
C2 C3 C4 C5 -2.3(3) . . . . ?
C2 C3 C4 C7 179.8(2) . . . . ?
C3 C4 C5 C6 3.1(3) . . . . ?
C7 C4 C5 C6 -179.0(2) . . . . ?
C4 C5 C6 C1 -1.0(3) . . . . ?
C2 C1 C6 C5 -1.8(3) . . . . ?
N1 C1 C6 C5 176.39(19) . . . . ?
C5 C4 C7 C8 154.9(2) . . . . ?
C3 C4 C7 C8 -27.4(4) . . . . ?
C4 C7 C8 C9 -5.8(4) . . . . ?
C7 C8 C9 C14 121.9(3) . . . . ?
C7 C8 C9 C10 -56.4(3) . . . . ?
C14 C9 C10 C11 -3.4(3) . . . . ?
C8 C9 C10 C11 174.99(19) . . . . ?
C9 C10 C11 C12 -1.0(3) . . . . ?
C10 C11 C12 C13 4.7(3) . . . . ?
C10 C11 C12 N2 -174.34(18) . . . . ?
C39 N2 C12 C11 -113.2(2) . . . . ?
C26 N2 C12 C11 57.0(3) . . . . ?
C39 N2 C12 C13 67.8(3) . . . . ?
C26 N2 C12 C13 -122.0(2) . . . . ?
C11 C12 C13 C14 -3.8(3) . . . . ?
N2 C12 C13 C14 175.18(18) . . . . ?
C12 C13 C14 C9 -0.7(3) . . . . ?
C10 C9 C14 C13 4.3(3) . . . . ?
C8 C9 C14 C13 -174.08(19) . . . . ?
C29 N1 C15 C16 66.6(3) . . . . ?
C1 N1 C15 C16 -125.9(2) . . . . ?
C29 N1 C15 C20 -116.1(2) . . . . ?
C1 N1 C15 C20 51.4(3) . . . . ?
C20 C15 C16 C17 -2.6(3) . . . . ?
N1 C15 C16 C17 174.64(19) . . . . ?
C15 C16 C17 C18 -2.1(3) . . . . ?
C16 C17 C18 C19 5.4(3) . . . . ?
C16 C17 C18 C21 -173.3(2) . . . . ?
C17 C18 C19 C20 -4.0(3) . . . . ?
C21 C18 C19 C20 174.7(2) . . . . ?
C18 C19 C20 C15 -0.7(3) . . . . ?
C16 C15 C20 C19 4.1(3) . . . . ?
N1 C15 C20 C19 -173.3(2) . . . . ?
C17 C18 C21 C22 129.1(3) . . . . ?
C19 C18 C21 C22 -49.5(3) . . . . ?
C18 C21 C22 C23 -7.3(4) . . . . ?
C21 C22 C23 C24 151.6(2) . . . . ?
C21 C22 C23 C28 -30.4(4) . . . . ?
C28 C23 C24 C25 2.4(3) . . . . ?
C22 C23 C24 C25 -179.6(2) . . . . ?
C23 C24 C25 C26 0.2(3) . . . . ?
C24 C25 C26 C27 -2.8(3) . . . . ?
C24 C25 C26 N2 176.7(2) . . . . ?
C39 N2 C26 C25 27.0(3) . . . . ?
C12 N2 C26 C25 -142.7(2) . . . . ?
C39 N2 C26 C27 -153.4(2) . . . . ?
C12 N2 C26 C27 36.8(3) . . . . ?
C25 C26 C27 C28 2.7(3) . . . . ?
N2 C26 C27 C28 -176.8(2) . . . . ?
C26 C27 C28 C23 -0.1(3) . . . . ?
C24 C23 C28 C27 -2.4(3) . . . . ?
C22 C23 C28 C27 179.5(2) . . . . ?
C1 N1 C29 C30 37.6(3) . . . . ?
C15 N1 C29 C30 -155.6(2) . . . . ?
C1 N1 C29 C34 -142.0(2) . . . . ?
C15 N1 C29 C34 24.7(3) . . . . ?
C34 C29 C30 C31 3.0(3) . . . . ?
N1 C29 C30 C31 -176.6(2) . . . . ?
C29 C30 C31 C32 -0.9(4) . . . . ?
C30 C31 C32 C33 -2.4(3) . . . . ?
C30 C31 C32 C35 179.3(2) . . . . ?
C31 C32 C33 C34 3.6(3) . . . . ?
C35 C32 C33 C34 -178.1(2) . . . . ?
C32 C33 C34 C29 -1.5(3) . . . . ?
C30 C29 C34 C33 -1.9(3) . . . . ?
N1 C29 C34 C33 177.8(2) . . . . ?
C31 C32 C35 C36 114.0(3) . . . . ?
C33 C32 C35 C36 -64.3(3) . . . . ?
C32 C35 C36 C37 -163.3(2) . . . . ?
C32 C35 C36 C37' 164.0(6) . . . . ?
C35 C36 C37 C38 -63.3(4) . . . . ?
C37' C36 C37 C38 30.2(11) . . . . ?
C35 C36 C37' C38' 70.7(13) . . . . ?
C37 C36 C37' C38' -29.1(9) . . . . ?
C26 N2 C39 C40 -140.7(2) . . . . ?
C12 N2 C39 C40 28.8(3) . . . . ?
C26 N2 C39 C44 41.0(3) . . . . ?
C12 N2 C39 C44 -149.5(2) . . . . ?
C44 C39 C40 C41 -0.2(3) . . . . ?
N2 C39 C40 C41 -178.5(2) . . . . ?
C39 C40 C41 C42 0.1(4) . . . . ?
C40 C41 C42 C43 -0.1(3) . . . . ?
C40 C41 C42 C45 -179.8(2) . . . . ?
C41 C42 C43 C44 0.1(3) . . . . ?
C45 C42 C43 C44 179.8(2) . . . . ?
C42 C43 C44 C39 -0.2(3) . . . . ?
C40 C39 C44 C43 0.2(3) . . . . ?
N2 C39 C44 C43 178.52(19) . . . . ?
C41 C42 C45 C46 -103.9(4) . . . . ?
C43 C42 C45 C46 76.4(4) . . . . ?
C41 C42 C45 C46' 168.6(3) . . . . ?
C43 C42 C45 C46' -11.0(5) . . . . ?
C46' C45 C46 C47 -61.4(5) . . . . ?
C42 C45 C46 C47 -176.3(4) . . . . ?
C45 C46 C47 C48 75.7(7) . . . . ?
C46 C45 C46' C47' 68.8(4) . . . . ?
C42 C45 C46' C47' -172.5(4) . . . . ?
C45 C46' C47' C48' -76.5(7) . . . . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         0.229
_refine_diff_density_min         -0.320
_refine_diff_density_rms         0.048