#------------------------------------------------------------------------------
#$Date: 2016-03-26 15:11:42 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180292 $
#$URL: svn://www.crystallography.net/cod/cif/7/15/06/7150649.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7150649
loop_
_publ_author_name
'Alder, Roger W.'
'Hyland, Niall P.'
'Jeffery, John C.'
'Riis-Johannessen, Thomas'
'Riley, D. Jason'
_publ_section_title
;
 Poly(1,1-bis(dialkylamino)propan-1,3-diyl)s;
 conformationally-controlled oligomers bearing electroactive groups
;
_journal_issue                   13
_journal_name_full               'Organic & Biomolecular Chemistry'
_journal_page_first              2704
_journal_page_last               2715
_journal_paper_doi               10.1039/b901060b
_journal_volume                  7
_journal_year                    2009
_chemical_formula_sum            'C106 H138 N12 O4'
_chemical_formula_weight         1644.28
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 107.581(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.6359(7)
_cell_length_b                   40.315(8)
_cell_length_c                   13.478(3)
_cell_measurement_reflns_used    6841
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      70.48
_cell_measurement_theta_min      2.19
_cell_volume                     4473.3(14)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SHELXTL (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2001)'
_computing_publication_material  'SHELXTL (Bruker, 2001)'
_computing_structure_refinement  'SHELXTL (Bruker, 2001)'
_computing_structure_solution    'SHELXTL (Bruker, 2001)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 5.6
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'Frames, each covering 0.3 ° in ω'
_diffrn_radiation_monochromator  'Osmic ConFocal MaxFlux mirror optics'
_diffrn_radiation_source         '4.8 kW rotating anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0337
_diffrn_reflns_av_sigmaI/netI    0.0266
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       49
_diffrn_reflns_limit_k_min       -47
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            35123
_diffrn_reflns_theta_full        70.48
_diffrn_reflns_theta_max         70.48
_diffrn_reflns_theta_min         2.19
_exptl_absorpt_coefficient_mu    0.577
_exptl_absorpt_correction_T_max  0.924483
_exptl_absorpt_correction_T_min  0.639312
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2001)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.221
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1780
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.267
_refine_diff_density_min         -0.242
_refine_diff_density_rms         0.041
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.956
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     755
_refine_ls_number_reflns         8399
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.956
_refine_ls_R_factor_all          0.0429
_refine_ls_R_factor_gt           0.0367
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0701P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0960
_refine_ls_wR_factor_ref         0.0987
_reflns_number_gt                6841
_reflns_number_total             8399
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b901060b.txt
_cod_data_source_block           niallm_hexamer
_cod_original_cell_volume        4473.4(13)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7150649
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'
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 0.83524(16) 0.74686(3) 0.66844(9) 0.0270(3) Uani 1 1 d . . .
H1A H 0.7332(18) 0.7396(4) 0.6161(12) 0.035(4) Uiso 1 1 d . . .
H1B H 0.9241(17) 0.7435(3) 0.6401(11) 0.028(3) Uiso 1 1 d . . .
H1C H 0.8275(17) 0.7706(4) 0.6848(11) 0.035(4) Uiso 1 1 d . . .
C2 C 0.86188(13) 0.72587(3) 0.76726(8) 0.0210(2) Uani 1 1 d . . .
C11 C 0.72944(13) 0.76271(3) 0.86260(8) 0.0202(2) Uani 1 1 d . . .
C12 C 0.58876(14) 0.77783(3) 0.86903(9) 0.0251(2) Uani 1 1 d . . .
H12 H 0.4888 0.7677 0.8388 0.030 Uiso 1 1 calc R . .
C13 C 0.59592(15) 0.80843(3) 0.92104(9) 0.0283(3) Uani 1 1 d . . .
H13 H 0.5000 0.8184 0.9236 0.034 Uiso 1 1 calc R . .
C14 C 0.74007(16) 0.82373(3) 0.96747(9) 0.0275(3) Uani 1 1 d . . .
H14 H 0.7419 0.8440 1.0008 0.033 Uiso 1 1 calc R . .
C15 C 0.88753(14) 0.80881(3) 0.96505(8) 0.0233(2) Uani 1 1 d . . .
C16 C 1.04050(16) 0.82309(3) 1.01666(9) 0.0281(3) Uani 1 1 d . . .
H16 H 1.0462 0.8430 1.0527 0.034 Uiso 1 1 calc R . .
C17 C 1.17945(15) 0.80763(3) 1.01343(9) 0.0300(3) Uani 1 1 d . . .
H17 H 1.2793 0.8168 1.0497 0.036 Uiso 1 1 calc R . .
C18 C 1.17567(14) 0.77817(3) 0.95676(9) 0.0261(2) Uani 1 1 d . . .
H18 H 1.2723 0.7685 0.9547 0.031 Uiso 1 1 calc R . .
C19 C 1.02817(13) 0.76350(3) 0.90385(8) 0.0206(2) Uani 1 1 d . . .
C20 C 0.88146(13) 0.77846(2) 0.90989(8) 0.0198(2) Uani 1 1 d . . .
N1 N 1.01808(11) 0.73441(2) 0.84654(7) 0.0213(2) Uani 1 1 d . . .
C01 C 1.16623(15) 0.72563(3) 0.82235(11) 0.0289(3) Uani 1 1 d . . .
H01A H 1.2089(17) 0.7438(4) 0.7887(11) 0.032(3) Uiso 1 1 d . . .
H01B H 1.1495(19) 0.7069(4) 0.7765(13) 0.047(4) Uiso 1 1 d . . .
H01C H 1.2507(19) 0.7179(4) 0.8857(13) 0.041(4) Uiso 1 1 d . . .
N2 N 0.73037(11) 0.73176(2) 0.81503(7) 0.0211(2) Uani 1 1 d . . .
C02 C 0.56970(15) 0.71951(3) 0.75716(11) 0.0312(3) Uani 1 1 d . . .
H02A H 0.5112(18) 0.7342(4) 0.6989(12) 0.039(4) Uiso 1 1 d . . .
H02B H 0.5816(19) 0.6977(4) 0.7304(13) 0.051(4) Uiso 1 1 d . . .
H02C H 0.5015(18) 0.7174(4) 0.8040(12) 0.038(4) Uiso 1 1 d . . .
C3 C 0.86494(14) 0.68871(3) 0.74029(8) 0.0220(2) Uani 1 1 d . . .
H3A H 0.7596(16) 0.6826(3) 0.6869(10) 0.024(3) Uiso 1 1 d . . .
H3B H 0.9470(15) 0.6855(3) 0.7044(10) 0.022(3) Uiso 1 1 d . . .
C4 C 0.89951(13) 0.66584(2) 0.83427(8) 0.0190(2) Uani 1 1 d . . .
H4A H 1.0057(15) 0.6715(3) 0.8850(10) 0.020(3) Uiso 1 1 d . . .
H4B H 0.8165(15) 0.6696(3) 0.8705(10) 0.020(3) Uiso 1 1 d . . .
C5 C 0.90001(12) 0.62861(2) 0.80608(8) 0.0176(2) Uani 1 1 d . . .
C21 C 1.00731(13) 0.60171(2) 0.67117(8) 0.0180(2) Uani 1 1 d . . .
C22 C 1.13772(13) 0.59012(3) 0.64140(9) 0.0227(2) Uani 1 1 d . . .
H22 H 1.2432 0.5946 0.6825 0.027 Uiso 1 1 calc R . .
C23 C 1.11138(14) 0.57154(3) 0.54903(9) 0.0276(3) Uani 1 1 d . . .
H23 H 1.2004 0.5641 0.5300 0.033 Uiso 1 1 calc R . .
C24 C 0.95903(15) 0.56426(3) 0.48707(9) 0.0288(3) Uani 1 1 d . . .
H24 H 0.9448 0.5523 0.4259 0.035 Uiso 1 1 calc R . .
C25 C 0.82205(14) 0.57484(3) 0.51569(8) 0.0234(2) Uani 1 1 d . . .
C26 C 0.66106(15) 0.56803(3) 0.45341(9) 0.0289(3) Uani 1 1 d . . .
H26 H 0.6427 0.5561 0.3918 0.035 Uiso 1 1 calc R . .
C27 C 0.53335(14) 0.57890(3) 0.48384(9) 0.0287(3) Uani 1 1 d . . .
H27 H 0.4283 0.5745 0.4419 0.034 Uiso 1 1 calc R . .
C28 C 0.55597(13) 0.59659(3) 0.57695(8) 0.0229(2) Uani 1 1 d . . .
H28 H 0.4663 0.6037 0.5958 0.027 Uiso 1 1 calc R . .
C29 C 0.71165(13) 0.60357(2) 0.64102(8) 0.0180(2) Uani 1 1 d . . .
C30 C 0.84700(13) 0.59317(2) 0.60926(8) 0.0179(2) Uani 1 1 d . . .
N3 N 0.73882(10) 0.62011(2) 0.73434(7) 0.02020(19) Uani 1 1 d . . .
C03 C 0.59993(14) 0.62460(3) 0.77203(9) 0.0242(2) Uani 1 1 d . . .
H03A H 0.6323(16) 0.6340(3) 0.8417(12) 0.032(3) Uiso 1 1 d . . .
H03B H 0.5453(15) 0.6030(3) 0.7752(10) 0.025(3) Uiso 1 1 d . . .
H03C H 0.5169(16) 0.6394(3) 0.7266(11) 0.029(3) Uiso 1 1 d . . .
N4 N 1.02673(10) 0.62316(2) 0.75464(7) 0.01839(19) Uani 1 1 d . . .
C04 C 1.19284(13) 0.63026(3) 0.81696(9) 0.0233(2) Uani 1 1 d . . .
H04A H 1.1948(15) 0.6445(3) 0.8738(11) 0.026(3) Uiso 1 1 d . . .
H04B H 1.2504(17) 0.6417(3) 0.7725(11) 0.033(3) Uiso 1 1 d . . .
H04C H 1.2557(15) 0.6090(3) 0.8465(10) 0.027(3) Uiso 1 1 d . . .
C6 C 0.93755(13) 0.60758(2) 0.90655(8) 0.0193(2) Uani 1 1 d . . .
H6A H 0.8572(15) 0.6119(3) 0.9423(10) 0.019(3) Uiso 1 1 d . . .
H6B H 1.0406(15) 0.6150(3) 0.9548(10) 0.021(3) Uiso 1 1 d . . .
C7 C 0.94384(13) 0.57034(2) 0.88648(8) 0.0192(2) Uani 1 1 d . . .
H7A H 0.8411(16) 0.5627(3) 0.8356(10) 0.022(3) Uiso 1 1 d . . .
H7B H 1.0284(15) 0.5655(3) 0.8544(9) 0.018(3) Uiso 1 1 d . . .
C8 C 0.97429(12) 0.54868(2) 0.98531(8) 0.0172(2) Uani 1 1 d . . .
C31 C 1.14760(13) 0.58083(2) 1.13826(8) 0.0186(2) Uani 1 1 d . . .
C32 C 1.29525(13) 0.59512(3) 1.19040(9) 0.0239(2) Uani 1 1 d . . .
H32 H 1.3873 0.5895 1.1719 0.029 Uiso 1 1 calc R . .
C33 C 1.30797(14) 0.61803(3) 1.27119(9) 0.0280(3) Uani 1 1 d . . .
H33 H 1.4086 0.6273 1.3054 0.034 Uiso 1 1 calc R . .
C34 C 1.17592(14) 0.62695(3) 1.30044(9) 0.0269(2) Uani 1 1 d . . .
H34 H 1.1871 0.6419 1.3547 0.032 Uiso 1 1 calc R . .
C35 C 1.02170(14) 0.61339(3) 1.24798(8) 0.0228(2) Uani 1 1 d . . .
C36 C 0.88107(14) 0.62251(3) 1.27426(9) 0.0284(3) Uani 1 1 d . . .
H36 H 0.8884 0.6377 1.3274 0.034 Uiso 1 1 calc R . .
C37 C 0.73498(15) 0.60906(3) 1.22173(10) 0.0308(3) Uani 1 1 d . . .
H37 H 0.6432 0.6152 1.2398 0.037 Uiso 1 1 calc R . .
C38 C 0.71907(14) 0.58607(3) 1.14053(9) 0.0259(2) Uani 1 1 d . . .
H38 H 0.6174 0.5774 1.1057 0.031 Uiso 1 1 calc R . .
C39 C 0.85346(13) 0.57629(2) 1.11203(8) 0.0186(2) Uani 1 1 d . . .
C40 C 1.00752(13) 0.59018(2) 1.16622(8) 0.0184(2) Uani 1 1 d . . .
N5 N 1.13199(10) 0.55657(2) 1.06257(7) 0.01842(19) Uani 1 1 d . . .
C05 C 1.27681(14) 0.55013(3) 1.03226(9) 0.0233(2) Uani 1 1 d . . .
H05A H 1.3183(15) 0.5703(3) 1.0064(10) 0.023(3) Uiso 1 1 d . . .
H05B H 1.3638(17) 0.5409(3) 1.0917(11) 0.031(3) Uiso 1 1 d . . .
H05C H 1.2543(17) 0.5334(4) 0.9777(12) 0.036(4) Uiso 1 1 d . . .
N6 N 0.84302(10) 0.55283(2) 1.03411(7) 0.01797(19) Uani 1 1 d . . .
C06 C 0.67904(13) 0.54512(3) 0.96887(9) 0.0221(2) Uani 1 1 d . . .
H06A H 0.6160(16) 0.5660(4) 0.9410(11) 0.031(3) Uiso 1 1 d . . .
H06B H 0.6833(16) 0.5316(3) 0.9106(11) 0.031(3) Uiso 1 1 d . . .
H06C H 0.6204(15) 0.5323(3) 1.0089(10) 0.024(3) Uiso 1 1 d . . .
C9 C 0.97689(13) 0.51178(2) 0.95380(8) 0.0176(2) Uani 1 1 d . . .
H9A H 0.8694(15) 0.5057(3) 0.9066(9) 0.017(3) Uiso 1 1 d . . .
H9B H 1.0511(15) 0.5091(3) 0.9137(10) 0.019(3) Uiso 1 1 d . . .
O1 O 0.31981(10) 0.68145(2) 0.05590(6) 0.0319(2) Uani 1 1 d . . .
C41 C 0.07731(17) 0.68663(3) 0.10538(10) 0.0351(3) Uani 1 1 d . . .
H41A H 0.0342(18) 0.6922(4) 0.1632(13) 0.042(4) Uiso 1 1 d . . .
H41B H 0.009(2) 0.6989(4) 0.0421(13) 0.047(4) Uiso 1 1 d . . .
H41C H 0.0620(18) 0.6623(4) 0.0956(12) 0.041(4) Uiso 1 1 d . . .
C42 C 0.25348(16) 0.69540(3) 0.13127(10) 0.0328(3) Uani 1 1 d . . .
H42A H 0.3146(17) 0.6862(3) 0.2021(12) 0.032(3) Uiso 1 1 d . . .
H42B H 0.2679(17) 0.7201(4) 0.1319(11) 0.036(4) Uiso 1 1 d . . .
C43 C 0.48777(18) 0.68805(4) 0.08060(12) 0.0446(3) Uani 1 1 d . . .
H43A H 0.5438(19) 0.6817(4) 0.1546(14) 0.048(4) Uiso 1 1 d . . .
H43B H 0.504(2) 0.7127(4) 0.0742(13) 0.052(4) Uiso 1 1 d . . .
C44 C 0.5570(2) 0.66933(4) 0.00716(12) 0.0462(4) Uani 1 1 d . . .
H44A H 0.541(2) 0.6446(5) 0.0166(15) 0.064(5) Uiso 1 1 d . . .
H44B H 0.670(2) 0.6742(5) 0.0220(14) 0.061(5) Uiso 1 1 d . . .
H44C H 0.503(2) 0.6760(4) -0.0652(14) 0.048(4) Uiso 1 1 d . . .
O2 O 0.57607(10) 0.49724(2) 0.72532(6) 0.02809(19) Uani 1 1 d . . .
C45 C 0.33045(17) 0.50433(4) 0.77067(11) 0.0353(3) Uani 1 1 d . . .
H45A H 0.3069(18) 0.4802(4) 0.7671(12) 0.045(4) Uiso 1 1 d . . .
H45B H 0.3889(19) 0.5092(4) 0.8444(13) 0.046(4) Uiso 1 1 d . . .
H45C H 0.2279(19) 0.5157(4) 0.7503(12) 0.039(4) Uiso 1 1 d . . .
C46 C 0.42588(16) 0.51449(3) 0.69914(10) 0.0318(3) Uani 1 1 d . . .
H46A H 0.4441(17) 0.5392(4) 0.7033(11) 0.036(4) Uiso 1 1 d . . .
H46B H 0.3640(17) 0.5091(4) 0.6258(12) 0.036(4) Uiso 1 1 d . . .
C47 C 0.66316(16) 0.50479(3) 0.65374(10) 0.0324(3) Uani 1 1 d . . .
H47A H 0.6897(19) 0.5282(4) 0.6615(13) 0.051(4) Uiso 1 1 d . . .
H47B H 0.5909(18) 0.5002(4) 0.5811(12) 0.041(4) Uiso 1 1 d . . .
C48 C 0.81376(17) 0.48409(4) 0.67459(10) 0.0348(3) Uani 1 1 d . . .
H48A H 0.8719(18) 0.4900(4) 0.6259(13) 0.045(4) Uiso 1 1 d . . .
H48B H 0.886(2) 0.4870(4) 0.7439(14) 0.054(5) Uiso 1 1 d . . .
H48C H 0.787(2) 0.4601(5) 0.6694(14) 0.055(5) Uiso 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 '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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
N2 C2 N1 107.36(8) . . ?
N2 C2 C1 110.76(9) . . ?
N1 C2 C1 111.20(9) . . ?
N2 C2 C3 109.10(9) . . ?
N1 C2 C3 108.52(8) . . ?
C1 C2 C3 109.84(9) . . ?
C12 C11 N2 123.07(10) . . ?
C12 C11 C20 118.91(10) . . ?
N2 C11 C20 117.97(9) . . ?
C11 C12 C13 120.54(11) . . ?
C14 C13 C12 121.44(11) . . ?
C13 C14 C15 120.04(10) . . ?
C16 C15 C14 121.84(10) . . ?
C16 C15 C20 119.17(10) . . ?
C14 C15 C20 118.99(10) . . ?
C17 C16 C15 119.84(10) . . ?
C16 C17 C18 121.76(11) . . ?
C19 C18 C17 120.33(11) . . ?
C18 C19 N1 122.48(10) . . ?
C18 C19 C20 118.85(10) . . ?
N1 C19 C20 118.66(10) . . ?
C11 C20 C15 120.02(10) . . ?
C11 C20 C19 120.01(9) . . ?
C15 C20 C19 119.96(10) . . ?
C19 N1 C01 114.64(9) . . ?
C19 N1 C2 119.00(9) . . ?
C01 N1 C2 116.79(9) . . ?
C11 N2 C02 114.19(9) . . ?
C11 N2 C2 116.81(8) . . ?
C02 N2 C2 116.31(9) . . ?
C4 C3 C2 113.89(9) . . ?
C3 C4 C5 113.42(9) . . ?
N3 C5 N4 110.10(8) . . ?
N3 C5 C6 110.69(8) . . ?
N4 C5 C6 109.88(8) . . ?
N3 C5 C4 108.29(8) . . ?
N4 C5 C4 108.44(8) . . ?
C6 C5 C4 109.38(8) . . ?
C22 C21 N4 122.33(10) . . ?
C22 C21 C30 118.64(10) . . ?
N4 C21 C30 118.87(9) . . ?
C21 C22 C23 120.39(10) . . ?
C24 C23 C22 121.63(10) . . ?
C23 C24 C25 120.01(10) . . ?
C24 C25 C26 122.07(10) . . ?
C24 C25 C30 118.90(10) . . ?
C26 C25 C30 119.03(10) . . ?
C27 C26 C25 119.91(10) . . ?
C26 C27 C28 121.76(10) . . ?
C29 C28 C27 120.35(10) . . ?
N3 C29 C28 122.05(9) . . ?
N3 C29 C30 119.16(9) . . ?
C28 C29 C30 118.79(9) . . ?
C25 C30 C29 120.12(10) . . ?
C25 C30 C21 120.33(10) . . ?
C29 C30 C21 119.55(9) . . ?
C29 N3 C03 116.70(9) . . ?
C29 N3 C5 125.22(9) . . ?
C03 N3 C5 117.29(9) . . ?
C21 N4 C04 116.55(9) . . ?
C21 N4 C5 123.18(8) . . ?
C04 N4 C5 116.13(8) . . ?
C7 C6 C5 113.11(9) . . ?
C6 C7 C8 114.05(9) . . ?
N5 C8 N6 109.19(8) . . ?
N5 C8 C7 111.47(8) . . ?
N6 C8 C7 111.37(8) . . ?
N5 C8 C9 108.26(8) . . ?
N6 C8 C9 107.85(8) . . ?
C7 C8 C9 108.59(8) . . ?
C32 C31 N5 122.44(10) . . ?
C32 C31 C40 118.86(9) . . ?
N5 C31 C40 118.63(9) . . ?
C31 C32 C33 120.77(10) . . ?
C34 C33 C32 121.38(10) . . ?
C33 C34 C35 119.80(10) . . ?
C36 C35 C34 121.65(10) . . ?
C36 C35 C40 119.09(10) . . ?
C34 C35 C40 119.26(10) . . ?
C37 C36 C35 119.90(10) . . ?
C36 C37 C38 121.64(11) . . ?
C39 C38 C37 120.61(10) . . ?
C38 C39 N6 122.16(10) . . ?
C38 C39 C40 118.48(10) . . ?
N6 C39 C40 119.34(9) . . ?
C31 C40 C35 119.90(10) . . ?
C31 C40 C39 119.82(9) . . ?
C35 C40 C39 120.28(10) . . ?
C31 N5 C05 115.57(9) . . ?
C31 N5 C8 122.21(8) . . ?
C05 N5 C8 116.88(8) . . ?
C39 N6 C06 115.39(8) . . ?
C39 N6 C8 121.75(8) . . ?
C06 N6 C8 116.25(8) . . ?
C9 C9 C8 113.41(10) 3_767 . ?
C43 O1 C42 111.30(10) . . ?
O1 C42 C41 109.87(10) . . ?
O1 C43 C44 109.55(12) . . ?
C46 O2 C47 110.90(9) . . ?
O2 C46 C45 110.12(10) . . ?
O2 C47 C48 111.09(10) . . ?
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 C2 1.5356(16) . ?
C2 N2 1.4840(14) . ?
C2 N1 1.4864(14) . ?
C2 C3 1.5437(14) . ?
C11 C12 1.3851(16) . ?
C11 N2 1.4042(14) . ?
C11 C20 1.4239(16) . ?
C12 C13 1.4109(16) . ?
C13 C14 1.3606(18) . ?
C14 C15 1.4176(17) . ?
C15 C16 1.4161(17) . ?
C15 C20 1.4245(15) . ?
C16 C17 1.3644(18) . ?
C17 C18 1.4074(17) . ?
C18 C19 1.3900(16) . ?
C19 N1 1.3926(14) . ?
C19 C20 1.4276(16) . ?
N1 C01 1.4562(15) . ?
N2 C02 1.4573(15) . ?
C3 C4 1.5215(15) . ?
C4 C5 1.5488(14) . ?
C5 N3 1.4754(13) . ?
C5 N4 1.4782(13) . ?
C5 C6 1.5468(15) . ?
C21 C22 1.3859(15) . ?
C21 N4 1.3884(14) . ?
C21 C30 1.4260(15) . ?
C22 C23 1.4112(16) . ?
C23 C24 1.3605(17) . ?
C24 C25 1.4163(17) . ?
C25 C26 1.4171(16) . ?
C25 C30 1.4210(15) . ?
C26 C27 1.3601(18) . ?
C27 C28 1.4048(17) . ?
C28 C29 1.3896(15) . ?
C29 N3 1.3797(14) . ?
C29 C30 1.4238(15) . ?
N3 C03 1.4483(14) . ?
N4 C04 1.4550(14) . ?
C6 C7 1.5291(14) . ?
C7 C8 1.5475(15) . ?
C8 N5 1.4777(13) . ?
C8 N6 1.4820(13) . ?
C8 C9 1.5491(14) . ?
C31 C32 1.3821(15) . ?
C31 N5 1.3901(13) . ?
C31 C40 1.4223(15) . ?
C32 C33 1.4067(16) . ?
C33 C34 1.3626(17) . ?
C34 C35 1.4155(16) . ?
C35 C36 1.4126(16) . ?
C35 C40 1.4224(15) . ?
C36 C37 1.3592(17) . ?
C37 C38 1.4089(16) . ?
C38 C39 1.3853(15) . ?
C39 N6 1.3959(13) . ?
C39 C40 1.4248(15) . ?
N5 C05 1.4516(14) . ?
N6 C06 1.4570(14) . ?
C9 C9 1.521(2) 3_767 ?
O1 C43 1.4120(17) . ?
O1 C42 1.4239(15) . ?
C41 C42 1.497(2) . ?
C43 C44 1.505(2) . ?
O2 C46 1.4193(15) . ?
O2 C47 1.4239(15) . ?
C45 C46 1.5022(19) . ?
C47 C48 1.4987(19) . ?
