# Electronic Supplementary Material (ESI) for RSC Advances
# This journal is © The Royal Society of Chemistry 2012


data_global
_journal_name_full               'RSC Advances'
#TrackingRef 'ortho.cif'

_journal_coden_Cambridge         1500

_publ_contact_author             'Masayoshi Takase'
_publ_contact_author_email       mtakase@tmu.ac.jp

_publ_section_title              
;
Sterically congested pyrrole-fused tetrathiafulvalene
decamers as highly conductive amorphous molecular materials
;
loop_
_publ_author_name
'Masayoshi Takase'
N.Yoshida
T.Narita
T.Fujio
T.Nishinaga
M.Iyoda

data_ortho
_database_code_depnum_ccdc_archive 'CCDC 850832'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C52 H40 N10'
_chemical_formula_weight         804.94

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           orthorhombic
_symmetry_space_group_name_H-M   'Pbca '

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

_cell_length_a                   14.853(3)
_cell_length_b                   22.747(3)
_cell_length_c                   25.640(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     8663(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.234
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3376
_exptl_absorpt_coefficient_mu    0.076
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_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  'Bruker SMART CCD area detector system'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean 8.366
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            36688
_diffrn_reflns_av_R_equivalents  0.0468
_diffrn_reflns_av_sigmaI/netI    0.0313
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.59
_diffrn_reflns_theta_max         23.28
_reflns_number_total             6235
_reflns_number_gt                4506
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker XSHELL'
_computing_publication_material  'XCIF (Bruker AXS, 2001)'

_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^)+(0.0928P)^2^+0.2433P] 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     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6235
_refine_ls_number_parameters     559
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0686
_refine_ls_R_factor_gt           0.0431
_refine_ls_wR_factor_ref         0.1430
_refine_ls_wR_factor_gt          0.1172
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.035
_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
N6 N 0.96792(12) 0.03083(7) 0.64524(6) 0.0510(5) Uani 1 1 d . . .
N8 N 0.82261(12) 0.14710(7) 0.50392(7) 0.0523(4) Uani 1 1 d . . .
N9 N 0.72237(12) 0.14306(8) 0.72186(6) 0.0538(5) Uani 1 1 d . . .
N5 N 0.99683(12) 0.12180(8) 0.57064(6) 0.0503(4) Uani 1 1 d . . .
N1 N 0.89764(13) 0.34376(8) 0.44334(7) 0.0540(5) Uani 1 1 d . . .
N3 N 0.94685(13) 0.37613(8) 0.54494(7) 0.0546(5) Uani 1 1 d . . .
N7 N 0.74490(12) 0.23154(8) 0.64682(7) 0.0537(5) Uani 1 1 d . . .
C1 C 0.87661(14) 0.22109(9) 0.56585(7) 0.0458(5) Uani 1 1 d . . .
N4 N 0.92587(12) 0.29658(8) 0.62798(6) 0.0531(5) Uani 1 1 d . . .
N2 N 0.83116(13) 0.23071(8) 0.42286(6) 0.0530(5) Uani 1 1 d . . .
C2 C 0.85744(13) 0.24614(9) 0.47421(7) 0.0472(5) Uani 1 1 d . . .
N10 N 0.83475(15) 0.04302(8) 0.72069(7) 0.0653(6) Uani 1 1 d . . .
C3 C 0.92708(14) 0.12703(9) 0.60875(8) 0.0470(5) Uani 1 1 d . . .
C4 C 0.91358(14) 0.31869(9) 0.53531(8) 0.0479(5) Uani 1 1 d . . .
C5 C 0.86986(14) 0.17607(9) 0.60834(7) 0.0458(5) Uani 1 1 d . . .
C6 C 0.91526(14) 0.08296(9) 0.64595(8) 0.0483(5) Uani 1 1 d . . .
C7 C 0.85251(14) 0.20523(9) 0.51474(8) 0.0459(5) Uani 1 1 d . . .
C8 C 0.90517(14) 0.27864(9) 0.57606(7) 0.0467(5) Uani 1 1 d . . .
C9 C 0.80264(15) 0.18157(9) 0.64617(8) 0.0486(5) Uani 1 1 d . . .
C10 C 0.84686(15) 0.08835(9) 0.68335(8) 0.0516(6) Uani 1 1 d . . .
C33 C 0.93434(18) -0.02488(10) 0.63845(9) 0.0632(6) Uani 1 1 d . . .
H1 H 0.8746 -0.0344 0.6317 0.076 Uiso 1 1 calc R . .
C34 C 1.05789(18) 0.02602(12) 0.65480(9) 0.0681(7) Uani 1 1 d . . .
H2 H 1.0971 0.0571 0.6611 0.082 Uiso 1 1 calc R . .
C11 C 0.88968(14) 0.30249(9) 0.48459(8) 0.0486(5) Uani 1 1 d . . .
C21 C 0.88544(19) 0.23005(11) 0.37963(9) 0.0680(7) Uani 1 1 d . . .
H3 H 0.9456 0.2414 0.3783 0.082 Uiso 1 1 calc R . .
C12 C 0.79094(14) 0.13746(9) 0.68354(8) 0.0507(5) Uani 1 1 d . . .
C13 C 0.9001(2) 0.42703(10) 0.53812(11) 0.0800(8) Uani 1 1 d . . .
H4 H 0.8426 0.4305 0.5241 0.096 Uiso 1 1 calc R . .
C32 C 1.11032(17) 0.14406(12) 0.51791(9) 0.0682(7) Uani 1 1 d . . .
H5 H 1.1562 0.1643 0.5010 0.082 Uiso 1 1 calc R . .
C30 C 1.01553(17) 0.07309(11) 0.54080(9) 0.0633(6) Uani 1 1 d . . .
H6 H 0.9857 0.0372 0.5426 0.076 Uiso 1 1 calc R . .
C41 C 0.85594(18) 0.11135(11) 0.46511(9) 0.0643(6) Uani 1 1 d . . .
H7 H 0.9031 0.1206 0.4427 0.077 Uiso 1 1 calc R . .
C22 C 0.74713(18) 0.21136(11) 0.40866(10) 0.0697(7) Uani 1 1 d . . .
H8 H 0.6976 0.2077 0.4306 0.084 Uiso 1 1 calc R . .
C29 C 1.05643(16) 0.16542(11) 0.55625(9) 0.0577(6) Uani 1 1 d . . .
H9 H 1.0592 0.2030 0.5704 0.069 Uiso 1 1 calc R . .
C25 C 0.89543(18) 0.34739(11) 0.65135(9) 0.0646(6) Uani 1 1 d . . .
H10 H 0.8548 0.3740 0.6371 0.078 Uiso 1 1 calc R . .
C35 C 1.0025(2) -0.06323(12) 0.64315(10) 0.0761(8) Uani 1 1 d . . .
H11 H 0.9984 -0.1039 0.6400 0.091 Uiso 1 1 calc R . .
C37 C 0.64629(19) 0.29949(13) 0.62312(11) 0.0800(8) Uani 1 1 d . . .
H12 H 0.6059 0.3216 0.6036 0.096 Uiso 1 1 calc R . .
C45 C 0.6563(2) 0.16115(12) 0.79695(11) 0.0774(8) Uani 1 1 d . . .
H13 H 0.6465 0.1684 0.8322 0.093 Uiso 1 1 calc R . .
C26 C 0.98508(17) 0.26997(12) 0.66180(9) 0.0655(7) Uani 1 1 d . . .
H14 H 1.0156 0.2349 0.6557 0.079 Uiso 1 1 calc R . .
C49 C 0.9008(2) 0.02124(12) 0.75311(9) 0.0801(8) Uani 1 1 d . . .
H15 H 0.9581 0.0368 0.7577 0.096 Uiso 1 1 calc R . .
C38 C 0.69206(16) 0.25183(11) 0.60642(10) 0.0673(7) Uani 1 1 d . . .
H16 H 0.6886 0.2354 0.5733 0.081 Uiso 1 1 calc R . .
C14 C 1.02838(17) 0.38958(12) 0.56653(9) 0.0668(7) Uani 1 1 d . . .
H17 H 1.0732 0.3628 0.5752 0.080 Uiso 1 1 calc R . .
C17 C 0.82802(19) 0.36793(11) 0.41557(9) 0.0683(7) Uani 1 1 d . . .
H18 H 0.7672 0.3597 0.4204 0.082 Uiso 1 1 calc R . .
C27 C 0.9352(2) 0.35168(13) 0.69886(10) 0.0771(8) Uani 1 1 d . . .
H19 H 0.9265 0.3817 0.7229 0.093 Uiso 1 1 calc R . .
C31 C 1.08419(18) 0.08598(13) 0.50847(9) 0.0729(7) Uani 1 1 d . . .
H20 H 1.1098 0.0607 0.4841 0.087 Uiso 1 1 calc R . .
C46 C 0.63166(17) 0.14701(11) 0.71216(10) 0.0670(7) Uani 1 1 d . . .
H21 H 0.6038 0.1431 0.6799 0.080 Uiso 1 1 calc R . .
C39 C 0.73035(17) 0.26778(10) 0.68916(9) 0.0643(6) Uani 1 1 d . . .
H22 H 0.7572 0.2640 0.7217 0.077 Uiso 1 1 calc R . .
C15 C 1.0326(2) 0.44815(13) 0.57304(11) 0.0826(8) Uani 1 1 d . . .
H23 H 1.0807 0.4691 0.5869 0.099 Uiso 1 1 calc R . .
C42 C 0.75240(18) 0.11789(11) 0.52740(10) 0.0688(7) Uani 1 1 d . . .
H24 H 0.7172 0.1321 0.5546 0.083 Uiso 1 1 calc R . .
C40 C 0.67057(19) 0.30971(11) 0.67533(11) 0.0762(8) Uani 1 1 d . . .
H25 H 0.6493 0.3399 0.6965 0.091 Uiso 1 1 calc R . .
C23 C 0.8356(3) 0.20995(13) 0.33923(10) 0.0874(9) Uani 1 1 d . . .
H26 H 0.8558 0.2047 0.3052 0.105 Uiso 1 1 calc R . .
C47 C 0.73670(19) 0.15209(11) 0.77403(9) 0.0648(6) Uani 1 1 d . . .
H27 H 0.7923 0.1520 0.7907 0.078 Uiso 1 1 calc R . .
C48 C 0.59023(19) 0.15774(12) 0.75836(11) 0.0770(8) Uani 1 1 d . . .
H28 H 0.5286 0.1621 0.7634 0.092 Uiso 1 1 calc R . .
C18 C 0.97650(18) 0.36664(11) 0.42456(10) 0.0715(7) Uani 1 1 d . . .
H29 H 1.0341 0.3580 0.4366 0.086 Uiso 1 1 calc R . .
C19 C 0.9556(2) 0.40426(11) 0.38523(10) 0.0785(8) Uani 1 1 d . . .
H30 H 0.9965 0.4255 0.3652 0.094 Uiso 1 1 calc R . .
C28 C 0.9915(2) 0.30298(14) 0.70520(10) 0.0795(8) Uani 1 1 d . . .
H31 H 1.0271 0.2949 0.7342 0.095 Uiso 1 1 calc R . .
C36 C 1.0804(2) -0.03156(13) 0.65363(10) 0.0790(8) Uani 1 1 d . . .
H32 H 1.1376 -0.0471 0.6589 0.095 Uiso 1 1 calc R . .
C43 C 0.7436(2) 0.06525(12) 0.50410(12) 0.0860(9) Uani 1 1 d . . .
H33 H 0.7013 0.0367 0.5126 0.103 Uiso 1 1 calc R . .
C50 C 0.8669(4) -0.02701(14) 0.77700(12) 0.1072(13) Uani 1 1 d . . .
H34 H 0.8968 -0.0503 0.8013 0.129 Uiso 1 1 calc R . .
C16 C 0.9520(3) 0.47145(12) 0.55525(13) 0.0978(10) Uani 1 1 d . . .
H35 H 0.9365 0.5111 0.5552 0.117 Uiso 1 1 calc R . .
C20 C 0.8622(2) 0.40553(12) 0.38017(10) 0.0766(8) Uani 1 1 d . . .
H36 H 0.8295 0.4282 0.3567 0.092 Uiso 1 1 calc R . .
C24 C 0.7490(3) 0.19851(13) 0.35737(12) 0.0901(9) Uani 1 1 d . . .
H37 H 0.7010 0.1845 0.3376 0.108 Uiso 1 1 calc R . .
C44 C 0.8087(2) 0.06076(12) 0.46499(11) 0.0790(8) Uani 1 1 d . . .
H38 H 0.8178 0.0288 0.4430 0.095 Uiso 1 1 calc R . .
C51 C 0.7598(2) 0.00763(13) 0.72440(13) 0.0933(9) Uani 1 1 d . . .
H39 H 0.7059 0.0126 0.7065 0.112 Uiso 1 1 calc R . .
C52 C 0.7790(4) -0.03566(15) 0.75878(17) 0.1197(14) Uani 1 1 d . . .
H40 H 0.7405 -0.0659 0.7686 0.144 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
N6 0.0600(12) 0.0433(11) 0.0497(10) 0.0023(8) -0.0001(8) 0.0025(9)
N8 0.0614(11) 0.0441(11) 0.0513(10) 0.0000(8) 0.0013(9) -0.0044(9)
N9 0.0624(12) 0.0513(11) 0.0477(11) 0.0035(8) 0.0104(9) 0.0006(9)
N5 0.0558(11) 0.0467(10) 0.0484(10) 0.0001(8) 0.0079(8) 0.0013(9)
N1 0.0632(12) 0.0477(11) 0.0511(10) 0.0092(8) 0.0018(9) -0.0064(9)
N3 0.0623(12) 0.0437(11) 0.0578(11) 0.0037(8) -0.0066(9) -0.0051(9)
N7 0.0605(11) 0.0488(11) 0.0518(11) 0.0047(8) 0.0070(9) 0.0093(9)
C1 0.0488(12) 0.0433(12) 0.0453(11) 0.0036(9) 0.0048(9) 0.0020(10)
N4 0.0647(12) 0.0477(11) 0.0467(10) -0.0018(8) -0.0012(9) 0.0002(9)
N2 0.0635(12) 0.0523(11) 0.0432(10) 0.0020(8) -0.0040(9) -0.0025(9)
C2 0.0492(12) 0.0487(13) 0.0438(12) 0.0031(9) -0.0016(9) -0.0009(10)
N10 0.0869(15) 0.0493(12) 0.0597(12) 0.0128(9) 0.0183(11) 0.0073(11)
C3 0.0514(13) 0.0453(12) 0.0442(11) -0.0009(9) 0.0008(10) 0.0003(10)
C4 0.0499(13) 0.0431(12) 0.0508(13) 0.0039(10) -0.0012(10) -0.0014(10)
C5 0.0537(13) 0.0413(12) 0.0425(11) 0.0011(9) 0.0006(10) -0.0004(10)
C6 0.0552(13) 0.0436(13) 0.0463(12) -0.0001(9) -0.0012(10) 0.0034(10)
C7 0.0484(12) 0.0414(12) 0.0478(12) 0.0025(9) 0.0023(9) 0.0008(10)
C8 0.0516(13) 0.0445(13) 0.0441(11) -0.0016(9) 0.0000(9) 0.0015(10)
C9 0.0541(13) 0.0442(12) 0.0475(12) 0.0020(10) 0.0016(10) 0.0037(10)
C10 0.0643(14) 0.0436(13) 0.0469(12) 0.0042(10) 0.0042(10) 0.0004(11)
C33 0.0747(16) 0.0480(14) 0.0670(15) -0.0056(11) 0.0064(12) -0.0048(13)
C34 0.0667(16) 0.0647(17) 0.0728(16) -0.0068(12) -0.0130(13) 0.0024(13)
C11 0.0515(13) 0.0458(13) 0.0486(12) 0.0071(10) 0.0009(10) -0.0012(10)
C21 0.0823(17) 0.0703(17) 0.0514(14) 0.0038(12) 0.0054(13) 0.0047(14)
C12 0.0568(13) 0.0500(13) 0.0453(12) 0.0004(10) 0.0061(10) 0.0004(11)
C13 0.096(2) 0.0446(15) 0.100(2) 0.0043(13) -0.0365(16) 0.0018(14)
C32 0.0597(15) 0.0830(19) 0.0619(15) 0.0086(13) 0.0119(12) -0.0012(14)
C30 0.0743(16) 0.0570(15) 0.0586(14) -0.0073(12) 0.0072(12) 0.0019(13)
C41 0.0801(17) 0.0537(15) 0.0593(14) -0.0056(11) 0.0010(12) 0.0037(13)
C22 0.0661(16) 0.0751(18) 0.0679(17) -0.0024(13) -0.0144(13) -0.0031(14)
C29 0.0575(14) 0.0560(14) 0.0595(14) 0.0029(11) 0.0033(11) -0.0021(12)
C25 0.0788(17) 0.0549(15) 0.0601(15) -0.0059(11) 0.0075(12) 0.0018(13)
C35 0.098(2) 0.0478(15) 0.0825(18) -0.0052(13) 0.0109(16) 0.0123(16)
C37 0.0765(18) 0.080(2) 0.0831(19) 0.0158(15) 0.0089(15) 0.0289(15)
C45 0.097(2) 0.0735(18) 0.0615(16) -0.0030(13) 0.0268(16) 0.0063(16)
C26 0.0751(16) 0.0699(16) 0.0514(13) -0.0011(12) -0.0106(12) 0.0084(13)
C49 0.125(2) 0.0669(18) 0.0487(14) 0.0084(13) 0.0014(15) 0.0245(17)
C38 0.0687(16) 0.0738(17) 0.0594(14) 0.0085(12) 0.0008(12) 0.0178(14)
C14 0.0596(16) 0.0727(19) 0.0680(15) -0.0029(13) -0.0063(12) -0.0090(13)
C17 0.0758(17) 0.0675(17) 0.0617(15) 0.0166(12) -0.0125(13) -0.0056(14)
C27 0.099(2) 0.0729(19) 0.0596(16) -0.0186(13) 0.0068(14) -0.0139(17)
C31 0.0771(18) 0.084(2) 0.0581(15) -0.0094(13) 0.0151(13) 0.0089(15)
C46 0.0613(16) 0.0667(17) 0.0731(16) 0.0011(12) 0.0055(13) -0.0036(13)
C39 0.0790(17) 0.0559(15) 0.0582(14) -0.0009(12) 0.0119(12) 0.0060(13)
C15 0.094(2) 0.0663(19) 0.0870(19) -0.0026(15) -0.0138(16) -0.0285(16)
C42 0.0703(17) 0.0606(17) 0.0756(16) 0.0027(13) 0.0066(13) -0.0167(13)
C40 0.0846(19) 0.0587(16) 0.085(2) 0.0011(13) 0.0257(15) 0.0167(15)
C23 0.127(3) 0.089(2) 0.0462(15) -0.0048(14) -0.0094(17) 0.017(2)
C47 0.0826(17) 0.0632(16) 0.0485(14) 0.0010(11) 0.0067(12) 0.0018(13)
C48 0.0705(17) 0.0720(18) 0.0884(19) 0.0009(14) 0.0293(16) -0.0017(14)
C18 0.0678(17) 0.0682(17) 0.0785(17) 0.0117(14) 0.0126(13) -0.0090(13)
C19 0.113(3) 0.0576(16) 0.0651(16) 0.0121(13) 0.0217(16) -0.0178(16)
C28 0.088(2) 0.096(2) 0.0546(15) -0.0077(14) -0.0123(13) -0.0022(17)
C36 0.084(2) 0.0705(19) 0.0828(18) -0.0032(14) -0.0105(15) 0.0297(17)
C43 0.099(2) 0.0589(18) 0.100(2) -0.0014(15) -0.0006(18) -0.0290(16)
C50 0.190(4) 0.067(2) 0.0645(19) 0.0225(15) 0.034(2) 0.039(2)
C16 0.132(3) 0.0467(16) 0.115(2) 0.0043(15) -0.044(2) -0.0099(18)
C20 0.110(2) 0.0605(17) 0.0597(16) 0.0154(12) -0.0121(15) -0.0090(16)
C24 0.107(3) 0.089(2) 0.0745(19) -0.0093(16) -0.0351(18) 0.0016(19)
C44 0.105(2) 0.0508(16) 0.0817(19) -0.0104(13) -0.0096(17) -0.0010(15)
C51 0.098(2) 0.0686(19) 0.114(2) 0.0195(17) 0.0395(18) -0.0035(17)
C52 0.162(4) 0.068(2) 0.129(3) 0.035(2) 0.071(3) 0.011(2)

_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
N6 C34 1.363(3) . ?
N6 C33 1.373(3) . ?
N6 C6 1.421(3) . ?
N8 C42 1.375(3) . ?
N8 C41 1.377(3) . ?
N8 C7 1.422(3) . ?
N9 C47 1.370(3) . ?
N9 C46 1.373(3) . ?
N9 C12 1.421(3) . ?
N5 C30 1.375(3) . ?
N5 C29 1.380(3) . ?
N5 C3 1.429(3) . ?
N1 C18 1.369(3) . ?
N1 C17 1.371(3) . ?
N1 C11 1.419(3) . ?
N3 C13 1.362(3) . ?
N3 C14 1.366(3) . ?
N3 C4 1.419(3) . ?
N7 C39 1.380(3) . ?
N7 C38 1.379(3) . ?
N7 C9 1.424(3) . ?
C1 C8 1.401(3) . ?
C1 C7 1.405(3) . ?
C1 C5 1.498(3) . ?
N4 C26 1.375(3) . ?
N4 C25 1.378(3) . ?
N4 C8 1.426(3) . ?
N2 C21 1.371(3) . ?
N2 C22 1.373(3) . ?
N2 C2 1.418(3) . ?
C2 C11 1.394(3) . ?
C2 C7 1.397(3) . ?
N10 C51 1.377(4) . ?
N10 C49 1.378(3) . ?
N10 C10 1.418(3) . ?
C3 C6 1.395(3) . ?
C3 C5 1.402(3) . ?
C4 C8 1.392(3) . ?
C4 C11 1.398(3) . ?
C5 C9 1.398(3) . ?
C6 C10 1.403(3) . ?
C9 C12 1.398(3) . ?
C10 C12 1.392(3) . ?
C33 C35 1.342(3) . ?
C33 H1 0.9300 . ?
C34 C36 1.352(3) . ?
C34 H2 0.9300 . ?
C21 C23 1.353(4) . ?
C21 H3 0.9300 . ?
C13 C16 1.345(4) . ?
C13 H4 0.9300 . ?
C32 C29 1.358(3) . ?
C32 C31 1.398(4) . ?
C32 H5 0.9300 . ?
C30 C31 1.347(3) . ?
C30 H6 0.9300 . ?
C41 C44 1.348(4) . ?
C41 H7 0.9300 . ?
C22 C24 1.347(4) . ?
C22 H8 0.9300 . ?
C29 H9 0.9300 . ?
C25 C27 1.357(3) . ?
C25 H10 0.9300 . ?
C35 C36 1.389(4) . ?
C35 H11 0.9300 . ?
C37 C38 1.349(3) . ?
C37 C40 1.406(4) . ?
C37 H12 0.9300 . ?
C45 C47 1.347(4) . ?
C45 C48 1.396(4) . ?
C45 H13 0.9300 . ?
C26 C28 1.346(3) . ?
C26 H14 0.9300 . ?
C49 C50 1.354(4) . ?
C49 H15 0.9300 . ?
C38 H16 0.9300 . ?
C14 C15 1.344(3) . ?
C14 H17 0.9300 . ?
C17 C20 1.347(3) . ?
C17 H18 0.9300 . ?
C27 C28 1.398(4) . ?
C27 H19 0.9300 . ?
C31 H20 0.9300 . ?
C46 C48 1.357(3) . ?
C46 H21 0.9300 . ?
C39 C40 1.350(3) . ?
C39 H22 0.9300 . ?
C15 C16 1.386(4) . ?
C15 H23 0.9300 . ?
C42 C43 1.345(3) . ?
C42 H24 0.9300 . ?
C40 H25 0.9300 . ?
C23 C24 1.393(4) . ?
C23 H26 0.9300 . ?
C47 H27 0.9300 . ?
C48 H28 0.9300 . ?
C18 C19 1.358(4) . ?
C18 H29 0.9300 . ?
C19 C20 1.394(4) . ?
C19 H30 0.9300 . ?
C28 H31 0.9300 . ?
C36 H32 0.9300 . ?
C43 C44 1.397(4) . ?
C43 H33 0.9300 . ?
C50 C52 1.401(5) . ?
C50 H34 0.9300 . ?
C16 H35 0.9300 . ?
C20 H36 0.9300 . ?
C24 H37 0.9300 . ?
C44 H38 0.9300 . ?
C51 C52 1.352(5) . ?
C51 H39 0.9300 . ?
C52 H40 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
C34 N6 C33 107.8(2) . . ?
C34 N6 C6 127.19(19) . . ?
C33 N6 C6 124.89(19) . . ?
C42 N8 C41 107.7(2) . . ?
C42 N8 C7 126.92(19) . . ?
C41 N8 C7 125.29(19) . . ?
C47 N9 C46 108.6(2) . . ?
C47 N9 C12 125.3(2) . . ?
C46 N9 C12 125.73(19) . . ?
C30 N5 C29 107.53(18) . . ?
C30 N5 C3 126.44(18) . . ?
C29 N5 C3 126.01(18) . . ?
C18 N1 C17 108.07(19) . . ?
C18 N1 C11 125.8(2) . . ?
C17 N1 C11 126.13(19) . . ?
C13 N3 C14 108.3(2) . . ?
C13 N3 C4 125.7(2) . . ?
C14 N3 C4 125.84(19) . . ?
C39 N7 C38 107.56(19) . . ?
C39 N7 C9 125.47(19) . . ?
C38 N7 C9 126.95(19) . . ?
C8 C1 C7 119.42(18) . . ?
C8 C1 C5 121.53(18) . . ?
C7 C1 C5 119.04(18) . . ?
C26 N4 C25 107.74(19) . . ?
C26 N4 C8 126.91(19) . . ?
C25 N4 C8 125.11(19) . . ?
C21 N2 C22 108.5(2) . . ?
C21 N2 C2 126.3(2) . . ?
C22 N2 C2 125.19(19) . . ?
C11 C2 C7 119.26(18) . . ?
C11 C2 N2 119.97(17) . . ?
C7 C2 N2 120.77(18) . . ?
C51 N10 C49 108.9(2) . . ?
C51 N10 C10 125.0(2) . . ?
C49 N10 C10 125.3(2) . . ?
C6 C3 C5 120.03(18) . . ?
C6 C3 N5 119.93(18) . . ?
C5 C3 N5 120.03(17) . . ?
C8 C4 C11 120.22(19) . . ?
C8 C4 N3 120.22(18) . . ?
C11 C4 N3 119.56(17) . . ?
C9 C5 C3 119.92(18) . . ?
C9 C5 C1 119.43(18) . . ?
C3 C5 C1 120.56(18) . . ?
C3 C6 C10 119.74(19) . . ?
C3 C6 N6 121.46(18) . . ?
C10 C6 N6 118.72(18) . . ?
C2 C7 C1 120.61(19) . . ?
C2 C7 N8 119.38(18) . . ?
C1 C7 N8 120.01(17) . . ?
C4 C8 C1 119.90(18) . . ?
C4 C8 N4 119.62(18) . . ?
C1 C8 N4 120.47(18) . . ?
C5 C9 C12 120.01(19) . . ?
C5 C9 N7 120.64(18) . . ?
C12 C9 N7 119.34(18) . . ?
C12 C10 C6 120.31(18) . . ?
C12 C10 N10 120.36(19) . . ?
C6 C10 N10 119.33(19) . . ?
C35 C33 N6 108.3(2) . . ?
C35 C33 H1 125.8 . . ?
N6 C33 H1 125.8 . . ?
C36 C34 N6 108.4(2) . . ?
C36 C34 H2 125.8 . . ?
N6 C34 H2 125.8 . . ?
C2 C11 C4 120.48(18) . . ?
C2 C11 N1 119.65(18) . . ?
C4 C11 N1 119.87(18) . . ?
C23 C21 N2 107.5(3) . . ?
C23 C21 H3 126.2 . . ?
N2 C21 H3 126.2 . . ?
C10 C12 C9 119.96(19) . . ?
C10 C12 N9 120.14(18) . . ?
C9 C12 N9 119.90(19) . . ?
C16 C13 N3 107.7(3) . . ?
C16 C13 H4 126.1 . . ?
N3 C13 H4 126.1 . . ?
C29 C32 C31 107.5(2) . . ?
C29 C32 H5 126.3 . . ?
C31 C32 H5 126.3 . . ?
C31 C30 N5 108.7(2) . . ?
C31 C30 H6 125.7 . . ?
N5 C30 H6 125.7 . . ?
C44 C41 N8 108.6(2) . . ?
C44 C41 H7 125.7 . . ?
N8 C41 H7 125.7 . . ?
C24 C22 N2 108.0(3) . . ?
C24 C22 H8 126.0 . . ?
N2 C22 H8 126.0 . . ?
C32 C29 N5 108.3(2) . . ?
C32 C29 H9 125.8 . . ?
N5 C29 H9 125.8 . . ?
C27 C25 N4 107.9(2) . . ?
C27 C25 H10 126.0 . . ?
N4 C25 H10 126.0 . . ?
C33 C35 C36 108.0(2) . . ?
C33 C35 H11 126.0 . . ?
C36 C35 H11 126.0 . . ?
C38 C37 C40 107.8(2) . . ?
C38 C37 H12 126.1 . . ?
C40 C37 H12 126.1 . . ?
C47 C45 C48 107.8(2) . . ?
C47 C45 H13 126.1 . . ?
C48 C45 H13 126.1 . . ?
C28 C26 N4 108.7(2) . . ?
C28 C26 H14 125.6 . . ?
N4 C26 H14 125.6 . . ?
C50 C49 N10 107.5(3) . . ?
C50 C49 H15 126.3 . . ?
N10 C49 H15 126.3 . . ?
C37 C38 N7 108.5(2) . . ?
C37 C38 H16 125.7 . . ?
N7 C38 H16 125.7 . . ?
C15 C14 N3 108.3(2) . . ?
C15 C14 H17 125.9 . . ?
N3 C14 H17 125.9 . . ?
C20 C17 N1 108.7(2) . . ?
C20 C17 H18 125.7 . . ?
N1 C17 H18 125.7 . . ?
C25 C27 C28 107.9(2) . . ?
C25 C27 H19 126.0 . . ?
C28 C27 H19 126.0 . . ?
C30 C31 C32 108.0(2) . . ?
C30 C31 H20 126.0 . . ?
C32 C31 H20 126.0 . . ?
C48 C46 N9 107.4(2) . . ?
C48 C46 H21 126.3 . . ?
N9 C46 H21 126.3 . . ?
C40 C39 N7 108.6(2) . . ?
C40 C39 H22 125.7 . . ?
N7 C39 H22 125.7 . . ?
C14 C15 C16 107.3(3) . . ?
C14 C15 H23 126.3 . . ?
C16 C15 H23 126.3 . . ?
C43 C42 N8 108.0(2) . . ?
C43 C42 H24 126.0 . . ?
N8 C42 H24 126.0 . . ?
C39 C40 C37 107.6(2) . . ?
C39 C40 H25 126.2 . . ?
C37 C40 H25 126.2 . . ?
C21 C23 C24 108.2(3) . . ?
C21 C23 H26 125.9 . . ?
C24 C23 H26 125.9 . . ?
C45 C47 N9 108.1(2) . . ?
C45 C47 H27 125.9 . . ?
N9 C47 H27 125.9 . . ?
C46 C48 C45 108.1(2) . . ?
C46 C48 H28 126.0 . . ?
C45 C48 H28 126.0 . . ?
C19 C18 N1 107.8(3) . . ?
C19 C18 H29 126.1 . . ?
N1 C18 H29 126.1 . . ?
C18 C19 C20 108.0(2) . . ?
C18 C19 H30 126.0 . . ?
C20 C19 H30 126.0 . . ?
C26 C28 C27 107.7(2) . . ?
C26 C28 H31 126.2 . . ?
C27 C28 H31 126.2 . . ?
C34 C36 C35 107.5(2) . . ?
C34 C36 H32 126.2 . . ?
C35 C36 H32 126.2 . . ?
C42 C43 C44 108.5(2) . . ?
C42 C43 H33 125.8 . . ?
C44 C43 H33 125.8 . . ?
C49 C50 C52 108.0(3) . . ?
C49 C50 H34 126.0 . . ?
C52 C50 H34 126.0 . . ?
C13 C16 C15 108.4(3) . . ?
C13 C16 H35 125.8 . . ?
C15 C16 H35 125.8 . . ?
C17 C20 C19 107.4(2) . . ?
C17 C20 H36 126.3 . . ?
C19 C20 H36 126.3 . . ?
C22 C24 C23 107.7(3) . . ?
C22 C24 H37 126.1 . . ?
C23 C24 H37 126.1 . . ?
C41 C44 C43 107.2(2) . . ?
C41 C44 H38 126.4 . . ?
C43 C44 H38 126.4 . . ?
C52 C51 N10 107.5(4) . . ?
C52 C51 H39 126.2 . . ?
N10 C51 H39 126.2 . . ?
C51 C52 C50 108.1(3) . . ?
C51 C52 H40 125.9 . . ?
C50 C52 H40 125.9 . . ?

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
C21 N2 C2 C11 61.5(3) . . . . ?
C22 N2 C2 C11 -121.5(2) . . . . ?
C21 N2 C2 C7 -117.7(2) . . . . ?
C22 N2 C2 C7 59.3(3) . . . . ?
C30 N5 C3 C6 47.7(3) . . . . ?
C29 N5 C3 C6 -134.0(2) . . . . ?
C30 N5 C3 C5 -131.5(2) . . . . ?
C29 N5 C3 C5 46.8(3) . . . . ?
C13 N3 C4 C8 -116.6(3) . . . . ?
C14 N3 C4 C8 57.8(3) . . . . ?
C13 N3 C4 C11 63.7(3) . . . . ?
C14 N3 C4 C11 -121.9(2) . . . . ?
C6 C3 C5 C9 1.8(3) . . . . ?
N5 C3 C5 C9 -178.94(19) . . . . ?
C6 C3 C5 C1 -174.65(19) . . . . ?
N5 C3 C5 C1 4.6(3) . . . . ?
C8 C1 C5 C9 70.0(3) . . . . ?
C7 C1 C5 C9 -109.1(2) . . . . ?
C8 C1 C5 C3 -113.5(2) . . . . ?
C7 C1 C5 C3 67.4(3) . . . . ?
C5 C3 C6 C10 -0.9(3) . . . . ?
N5 C3 C6 C10 179.84(19) . . . . ?
C5 C3 C6 N6 175.56(18) . . . . ?
N5 C3 C6 N6 -3.6(3) . . . . ?
C34 N6 C6 C3 67.7(3) . . . . ?
C33 N6 C6 C3 -117.6(2) . . . . ?
C34 N6 C6 C10 -115.8(3) . . . . ?
C33 N6 C6 C10 59.0(3) . . . . ?
C11 C2 C7 C1 2.3(3) . . . . ?
N2 C2 C7 C1 -178.49(19) . . . . ?
C11 C2 C7 N8 -177.83(18) . . . . ?
N2 C2 C7 N8 1.4(3) . . . . ?
C8 C1 C7 C2 0.5(3) . . . . ?
C5 C1 C7 C2 179.62(19) . . . . ?
C8 C1 C7 N8 -179.42(18) . . . . ?
C5 C1 C7 N8 -0.3(3) . . . . ?
C42 N8 C7 C2 -124.3(2) . . . . ?
C41 N8 C7 C2 51.1(3) . . . . ?
C42 N8 C7 C1 55.6(3) . . . . ?
C41 N8 C7 C1 -129.0(2) . . . . ?
C11 C4 C8 C1 3.0(3) . . . . ?
N3 C4 C8 C1 -176.77(19) . . . . ?
C11 C4 C8 N4 -177.12(19) . . . . ?
N3 C4 C8 N4 3.2(3) . . . . ?
C7 C1 C8 C4 -3.1(3) . . . . ?
C5 C1 C8 C4 177.79(19) . . . . ?
C7 C1 C8 N4 176.99(19) . . . . ?
C5 C1 C8 N4 -2.1(3) . . . . ?
C26 N4 C8 C4 -125.8(2) . . . . ?
C25 N4 C8 C4 47.8(3) . . . . ?
C26 N4 C8 C1 54.1(3) . . . . ?
C25 N4 C8 C1 -132.2(2) . . . . ?
C3 C5 C9 C12 -1.7(3) . . . . ?
C1 C5 C9 C12 174.8(2) . . . . ?
C3 C5 C9 N7 178.99(19) . . . . ?
C1 C5 C9 N7 -4.5(3) . . . . ?
C39 N7 C9 C5 -126.4(2) . . . . ?
C38 N7 C9 C5 55.3(3) . . . . ?
C39 N7 C9 C12 54.3(3) . . . . ?
C38 N7 C9 C12 -124.0(2) . . . . ?
C3 C6 C10 C12 -0.1(3) . . . . ?
N6 C6 C10 C12 -176.72(19) . . . . ?
C3 C6 C10 N10 179.3(2) . . . . ?
N6 C6 C10 N10 2.7(3) . . . . ?
C51 N10 C10 C12 64.6(3) . . . . ?
C49 N10 C10 C12 -126.5(2) . . . . ?
C51 N10 C10 C6 -114.9(3) . . . . ?
C49 N10 C10 C6 54.0(3) . . . . ?
C34 N6 C33 C35 -0.7(3) . . . . ?
C6 N6 C33 C35 -176.3(2) . . . . ?
C33 N6 C34 C36 0.5(3) . . . . ?
C6 N6 C34 C36 175.9(2) . . . . ?
C7 C2 C11 C4 -2.4(3) . . . . ?
N2 C2 C11 C4 178.33(19) . . . . ?
C7 C2 C11 N1 177.99(19) . . . . ?
N2 C2 C11 N1 -1.2(3) . . . . ?
C8 C4 C11 C2 -0.2(3) . . . . ?
N3 C4 C11 C2 179.55(19) . . . . ?
C8 C4 C11 N1 179.40(19) . . . . ?
N3 C4 C11 N1 -0.9(3) . . . . ?
C18 N1 C11 C2 -114.0(3) . . . . ?
C17 N1 C11 C2 66.4(3) . . . . ?
C18 N1 C11 C4 66.4(3) . . . . ?
C17 N1 C11 C4 -113.2(3) . . . . ?
C22 N2 C21 C23 -0.6(3) . . . . ?
C2 N2 C21 C23 176.9(2) . . . . ?
C6 C10 C12 C9 0.3(3) . . . . ?
N10 C10 C12 C9 -179.2(2) . . . . ?
C6 C10 C12 N9 -179.29(19) . . . . ?
N10 C10 C12 N9 1.3(3) . . . . ?
C5 C9 C12 C10 0.6(3) . . . . ?
N7 C9 C12 C10 179.96(19) . . . . ?
C5 C9 C12 N9 -179.80(19) . . . . ?
N7 C9 C12 N9 -0.5(3) . . . . ?
C47 N9 C12 C10 68.5(3) . . . . ?
C46 N9 C12 C10 -119.4(2) . . . . ?
C47 N9 C12 C9 -111.1(3) . . . . ?
C46 N9 C12 C9 61.1(3) . . . . ?
C14 N3 C13 C16 0.0(3) . . . . ?
C4 N3 C13 C16 175.2(2) . . . . ?
C29 N5 C30 C31 -0.5(3) . . . . ?
C3 N5 C30 C31 178.1(2) . . . . ?
C42 N8 C41 C44 -1.0(3) . . . . ?
C7 N8 C41 C44 -177.2(2) . . . . ?
C21 N2 C22 C24 0.3(3) . . . . ?
C2 N2 C22 C24 -177.2(2) . . . . ?
C31 C32 C29 N5 -0.4(3) . . . . ?
C30 N5 C29 C32 0.5(3) . . . . ?
C3 N5 C29 C32 -178.1(2) . . . . ?
C26 N4 C25 C27 -0.2(3) . . . . ?
C8 N4 C25 C27 -174.9(2) . . . . ?
N6 C33 C35 C36 0.6(3) . . . . ?
C25 N4 C26 C28 0.1(3) . . . . ?
C8 N4 C26 C28 174.7(2) . . . . ?
C51 N10 C49 C50 -0.4(3) . . . . ?
C10 N10 C49 C50 -170.8(2) . . . . ?
C40 C37 C38 N7 0.0(3) . . . . ?
C39 N7 C38 C37 0.3(3) . . . . ?
C9 N7 C38 C37 178.8(2) . . . . ?
C13 N3 C14 C15 -0.1(3) . . . . ?
C4 N3 C14 C15 -175.3(2) . . . . ?
C18 N1 C17 C20 -0.3(3) . . . . ?
C11 N1 C17 C20 179.3(2) . . . . ?
N4 C25 C27 C28 0.2(3) . . . . ?
N5 C30 C31 C32 0.2(3) . . . . ?
C29 C32 C31 C30 0.1(3) . . . . ?
C47 N9 C46 C48 -0.7(3) . . . . ?
C12 N9 C46 C48 -174.0(2) . . . . ?
C38 N7 C39 C40 -0.4(3) . . . . ?
C9 N7 C39 C40 -179.0(2) . . . . ?
N3 C14 C15 C16 0.2(3) . . . . ?
C41 N8 C42 C43 0.8(3) . . . . ?
C7 N8 C42 C43 176.9(2) . . . . ?
N7 C39 C40 C37 0.4(3) . . . . ?
C38 C37 C40 C39 -0.2(3) . . . . ?
N2 C21 C23 C24 0.6(3) . . . . ?
C48 C45 C47 N9 0.0(3) . . . . ?
C46 N9 C47 C45 0.4(3) . . . . ?
C12 N9 C47 C45 173.7(2) . . . . ?
N9 C46 C48 C45 0.7(3) . . . . ?
C47 C45 C48 C46 -0.4(3) . . . . ?
C17 N1 C18 C19 -0.5(3) . . . . ?
C11 N1 C18 C19 179.9(2) . . . . ?
N1 C18 C19 C20 1.1(3) . . . . ?
N4 C26 C28 C27 0.0(3) . . . . ?
C25 C27 C28 C26 -0.1(3) . . . . ?
N6 C34 C36 C35 -0.1(3) . . . . ?
C33 C35 C36 C34 -0.4(3) . . . . ?
N8 C42 C43 C44 -0.3(3) . . . . ?
N10 C49 C50 C52 0.6(3) . . . . ?
N3 C13 C16 C15 0.1(4) . . . . ?
C14 C15 C16 C13 -0.1(4) . . . . ?
N1 C17 C20 C19 1.0(3) . . . . ?
C18 C19 C20 C17 -1.3(3) . . . . ?
N2 C22 C24 C23 0.1(3) . . . . ?
C21 C23 C24 C22 -0.4(4) . . . . ?
N8 C41 C44 C43 0.8(3) . . . . ?
C42 C43 C44 C41 -0.3(3) . . . . ?
C49 N10 C51 C52 0.0(3) . . . . ?
C10 N10 C51 C52 170.5(3) . . . . ?
N10 C51 C52 C50 0.3(4) . . . . ?
C49 C50 C52 C51 -0.6(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        23.28
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.152
_refine_diff_density_min         -0.215
_refine_diff_density_rms         0.054