#------------------------------------------------------------------------------
#$Date: 2019-11-10 01:47:34 +0200 (Sun, 10 Nov 2019) $
#$Revision: 225592 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/54/4515438.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_4515438
loop_
_publ_author_name
'Jin, Jianqun'
'Long, Guankui'
'Gao, Yongqian'
'Zhang, Jing'
'Ou, Changjin'
'Zhu, Caixia'
'Xu, Haixiao'
'Zhao, Jianfeng'
'Zhang, Mingtao'
'Huang, Wei'
_publ_section_title
;
 Supramolecular Design of Donor-Acceptor Complexes via Heteroatom
 Replacement toward Structure and Electrical Transporting Property
 Tailoring.
;
_journal_issue                   1
_journal_name_full               'ACS applied materials & interfaces'
_journal_page_first              1109
_journal_page_last               1116
_journal_paper_doi               10.1021/acsami.8b16561
_journal_volume                  11
_journal_year                    2019
_chemical_formula_sum            'C58 H28 N14 O0'
_chemical_formula_weight         920.94
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                95.203(4)
_cell_angle_beta                 102.662(4)
_cell_angle_gamma                111.433(4)
_cell_formula_units_Z            2
_cell_length_a                   11.4869(17)
_cell_length_b                   13.353(2)
_cell_length_c                   16.424(3)
_cell_measurement_reflns_used    4886
_cell_measurement_temperature    299(2)
_cell_measurement_theta_max      27.36
_cell_measurement_theta_min      2.30
_cell_volume                     2247.1(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_publication_material  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      299(2)
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0765
_diffrn_reflns_av_unetI/netI     0.1521
_diffrn_reflns_Laue_measured_fraction_full 0.969
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            14338
_diffrn_reflns_point_group_measured_fraction_full 0.969
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.668
_exptl_absorpt_coefficient_mu    0.085
_exptl_absorpt_correction_T_max  0.989
_exptl_absorpt_correction_T_min  0.986
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'clear blackish black'
_exptl_crystal_density_diffrn    1.361
_exptl_crystal_description       block
_exptl_crystal_F_000             948
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.130
_refine_diff_density_max         0.327
_refine_diff_density_min         -0.336
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     649
_refine_ls_number_reflns         7667
_refine_ls_number_restraints     642
_refine_ls_restrained_S_all      0.975
_refine_ls_R_factor_all          0.1757
_refine_ls_R_factor_gt           0.0954
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0864P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2038
_refine_ls_wR_factor_ref         0.2290
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3904
_reflns_number_total             7667
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            am8b16561_si_004.cif
_cod_data_source_block           2_a
_cod_original_cell_volume        2247.2(6)
_cod_database_code               4515438
_shelx_shelxl_version_number     2016/6
_shelx_space_group_comment
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;
_shelx_estimated_absorpt_t_min   0.986
_shelx_estimated_absorpt_t_max   0.989
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
N1 N 1.0511(3) 0.2867(3) 0.6719(2) 0.0302(8) Uani 1 1 d . U
C1 C 1.1820(4) 0.3320(3) 0.7213(3) 0.0283(10) Uani 1 1 d . U
N2 N 1.0730(3) 0.3316(3) 0.5416(2) 0.0350(9) Uani 1 1 d . U
C2 C 1.2941(4) 0.3620(3) 0.6954(3) 0.0380(11) Uani 1 1 d . U
H2 H 1.292516 0.356806 0.638273 0.046 Uiso 1 1 calc R U
N3 N 1.0368(3) 0.3116(3) 0.4560(2) 0.0343(9) Uani 1 1 d . U
C3 C 1.4094(4) 0.4005(4) 0.7594(3) 0.0417(12) Uani 1 1 d . U
H3 H 1.487184 0.421209 0.744303 0.050 Uiso 1 1 calc R U
C5 C 1.3022(4) 0.3800(3) 0.8692(3) 0.0361(11) Uani 1 1 d . U
H5 H 1.304684 0.386239 0.926418 0.043 Uiso 1 1 calc R U
N5 N 1.3220(4) 0.5827(4) 0.3289(3) 0.0599(12) Uani 1 1 d . U
N4 N 0.9080(3) 0.2053(3) 0.3258(2) 0.0300(8) Uani 1 1 d . U
C4 C 1.4143(4) 0.4094(4) 0.8445(3) 0.0421(12) Uani 1 1 d . U
H4 H 1.494102 0.435603 0.885203 0.051 Uiso 1 1 calc R U
C6 C 1.1845(4) 0.3405(3) 0.8068(3) 0.0285(9) Uani 1 1 d . U
N6 N 1.2093(4) 0.4975(4) 0.0601(3) 0.0645(13) Uani 1 1 d . U
C7 C 1.0522(4) 0.3007(3) 0.8114(3) 0.0287(10) Uani 1 1 d . U
N7 N 0.5322(4) 0.3359(4) 0.3260(3) 0.0597(12) Uani 1 1 d . U
N8 N 0.4225(4) 0.2916(4) 0.0575(3) 0.0637(13) Uani 1 1 d . U
C8 C 0.9960(4) 0.2915(3) 0.8788(3) 0.0374(11) Uani 1 1 d . U
H8 H 1.047860 0.312353 0.934598 0.045 Uiso 1 1 calc R U
C9 C 0.8636(4) 0.2514(4) 0.8621(3) 0.0424(12) Uani 1 1 d . U
H9 H 0.825110 0.244109 0.906737 0.051 Uiso 1 1 calc R U
N9 N 0.7849(4) 0.8535(3) 0.5025(3) 0.0592(12) Uani 1 1 d . U
N10 N 0.3808(4) 0.7966(4) 0.5019(3) 0.0609(13) Uani 1 1 d . U
C10 C 0.7863(4) 0.2216(4) 0.7788(3) 0.0435(12) Uani 1 1 d . U
H10 H 0.696457 0.194806 0.768909 0.052 Uiso 1 1 calc R U
C11 C 0.8379(4) 0.2304(3) 0.7108(3) 0.0357(11) Uani 1 1 d . U
H11 H 0.785122 0.211169 0.655310 0.043 Uiso 1 1 calc R U
N11 N 1.3196(4) 1.0686(4) 0.3400(3) 0.0680(14) Uani 1 1 d . U
C12 C 0.9728(4) 0.2694(3) 0.7283(3) 0.0302(10) Uani 1 1 d . U
N12 N 1.2069(4) 1.0103(4) 0.0652(3) 0.0642(13) Uani 1 1 d . U
C13 C 1.0066(4) 0.2603(3) 0.5828(3) 0.0274(9) Uani 1 1 d . U
N13 N 0.5515(4) 0.8591(4) 0.3454(3) 0.0691(14) Uani 1 1 d . U
C14 C 0.9034(4) 0.1626(3) 0.5415(3) 0.0326(10) Uani 1 1 d . U
H14 H 0.860328 0.112508 0.571716 0.039 Uiso 1 1 calc R U
N14 N 0.4242(4) 0.7853(4) 0.0729(3) 0.0637(13) Uani 1 1 d . U
C15 C 0.8679(4) 0.1429(3) 0.4561(3) 0.0313(10) Uani 1 1 d . U
H15 H 0.798175 0.079262 0.425458 0.038 Uiso 1 1 calc R U
C16 C 0.9378(4) 0.2200(3) 0.4148(3) 0.0284(9) Uani 1 1 d . U
C17 C 0.7822(4) 0.1599(3) 0.2689(3) 0.0289(10) Uani 1 1 d . U
C19 C 0.5547(4) 0.0895(4) 0.2175(3) 0.0437(12) Uani 1 1 d . U
H19 H 0.472957 0.066696 0.227200 0.052 Uiso 1 1 calc R U
C18 C 0.6624(4) 0.1310(3) 0.2862(3) 0.0346(11) Uani 1 1 d . U
H18 H 0.655482 0.139250 0.341554 0.041 Uiso 1 1 calc R U
C20 C 0.5626(4) 0.0802(4) 0.1345(3) 0.0433(12) Uani 1 1 d . U
H20 H 0.487282 0.053089 0.089636 0.052 Uiso 1 1 calc R U
C21 C 0.6821(4) 0.1112(3) 0.1185(3) 0.0366(11) Uani 1 1 d . U
H21 H 0.688347 0.104747 0.062912 0.044 Uiso 1 1 calc R U
C22 C 0.7927(4) 0.1521(3) 0.1857(3) 0.0281(9) Uani 1 1 d . U
C23 C 0.9971(4) 0.2264(3) 0.2769(3) 0.0286(10) Uani 1 1 d . U
C24 C 1.1315(4) 0.2685(3) 0.3017(3) 0.0377(11) Uani 1 1 d . U
H24 H 1.177550 0.289971 0.358784 0.045 Uiso 1 1 calc R U
C25 C 1.1944(4) 0.2776(4) 0.2388(3) 0.0440(12) Uani 1 1 d . U
H25 H 1.284796 0.305777 0.254305 0.053 Uiso 1 1 calc R U
C26 C 1.1283(4) 0.2462(3) 0.1534(3) 0.0415(12) Uani 1 1 d . U
H26 H 1.174325 0.254099 0.112666 0.050 Uiso 1 1 calc R U
C27 C 0.9951(4) 0.2035(3) 0.1288(3) 0.0344(10) Uani 1 1 d . U
H27 H 0.949912 0.181991 0.071485 0.041 Uiso 1 1 calc R U
C28 C 0.9291(4) 0.1930(3) 0.1908(3) 0.0285(9) Uani 1 1 d . U
C29 C 1.2364(4) 0.5455(4) 0.2705(3) 0.0379(11) Uani 1 1 d . U
C30 C 1.1734(4) 0.5004(4) 0.1189(3) 0.0395(11) Uani 1 1 d . U
C31 C 1.1320(4) 0.5015(3) 0.1948(3) 0.0335(10) Uani 1 1 d . U
C32 C 1.0035(4) 0.4637(3) 0.1946(3) 0.0306(10) Uani 1 1 d . U
C33 C 0.9668(4) 0.4625(3) 0.2720(3) 0.0335(10) Uani 1 1 d . U
H33 H 1.030615 0.486785 0.323587 0.040 Uiso 1 1 calc R U
C34 C 0.8412(4) 0.4269(3) 0.2713(3) 0.0325(10) Uani 1 1 d . U
H34 H 0.818953 0.426990 0.322466 0.039 Uiso 1 1 calc R U
C35 C 0.7406(4) 0.3884(3) 0.1924(3) 0.0302(10) Uani 1 1 d . U
C36 C 0.7782(4) 0.3909(3) 0.1158(3) 0.0332(10) Uani 1 1 d . U
H36 H 0.714570 0.367699 0.064086 0.040 Uiso 1 1 calc R U
C37 C 0.9026(4) 0.4257(3) 0.1163(3) 0.0334(10) Uani 1 1 d . U
H37 H 0.924485 0.425350 0.065067 0.040 Uiso 1 1 calc R U
C38 C 0.6122(4) 0.3517(3) 0.1924(3) 0.0334(10) Uani 1 1 d . U
C39 C 0.5709(4) 0.3448(4) 0.2675(3) 0.0376(11) Uani 1 1 d . U
C40 C 0.5090(4) 0.3184(4) 0.1160(3) 0.0417(12) Uani 1 1 d . U
C41 C 0.3741(4) 0.4308(3) 0.4996(3) 0.0329(10) Uani 1 1 d . U
H41 H 0.290606 0.384490 0.499056 0.039 Uiso 1 1 calc R U
C42 C 0.4016(4) 0.5377(4) 0.5005(3) 0.0332(10) Uani 1 1 d . U
H42 H 0.336794 0.563649 0.501161 0.040 Uiso 1 1 calc R U
C43 C 0.5296(4) 0.6139(3) 0.5006(2) 0.0313(10) Uani 1 1 d . U
C44 C 0.5567(4) 0.7222(3) 0.5022(3) 0.0327(10) Uani 1 1 d . U
C45 C 0.4598(4) 0.7653(4) 0.5022(3) 0.0412(12) Uani 1 1 d . U
C46 C 0.6831(4) 0.7967(4) 0.5014(3) 0.0368(11) Uani 1 1 d . U
C47 C 0.5818(4) 0.8567(4) 0.2840(3) 0.0418(11) Uani 1 1 d . U
C48 C 0.5116(4) 0.8152(4) 0.1311(3) 0.0428(12) Uani 1 1 d . U
C49 C 0.6171(4) 0.8540(3) 0.2057(3) 0.0359(10) Uani 1 1 d . U
C50 C 0.7454(4) 0.8898(3) 0.2051(3) 0.0325(10) Uani 1 1 d . U
C51 C 0.8467(4) 0.9282(3) 0.2827(3) 0.0314(10) Uani 1 1 d . U
H51 H 0.825996 0.926479 0.334389 0.038 Uiso 1 1 calc R U
C52 C 0.9715(4) 0.9667(3) 0.2814(3) 0.0314(10) Uani 1 1 d . U
H52 H 1.036474 0.992860 0.332529 0.038 Uiso 1 1 calc R U
C53 C 1.0068(4) 0.9684(3) 0.2034(3) 0.0320(10) Uani 1 1 d . U
C54 C 0.9043(4) 0.9293(3) 0.1259(3) 0.0350(10) Uani 1 1 d . U
H54 H 0.925052 0.930367 0.074224 0.042 Uiso 1 1 calc R U
C55 C 0.7793(4) 0.8912(3) 0.1262(3) 0.0368(11) Uani 1 1 d . U
H55 H 0.714305 0.865632 0.075109 0.044 Uiso 1 1 calc R U
C56 C 1.1351(4) 1.0048(3) 0.2027(3) 0.0354(10) Uani 1 1 d . U
C57 C 1.2385(4) 1.0415(4) 0.2799(3) 0.0405(11) Uani 1 1 d . U
C58 C 1.1741(4) 1.0076(4) 0.1255(3) 0.0430(12) Uani 1 1 d . U
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'
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
C12 N1 C13 126.0(3) . .
C12 N1 C1 107.4(3) . .
C13 N1 C1 126.6(3) . .
C2 C1 C6 122.0(4) . .
C2 C1 N1 129.4(4) . .
C6 C1 N1 108.6(3) . .
C13 N2 N3 119.4(3) . .
C1 C2 C3 116.0(4) . .
C1 C2 H2 122.0 . .
C3 C2 H2 122.0 . .
C16 N3 N2 119.3(4) . .
C4 C3 C2 123.0(4) . .
C4 C3 H3 118.5 . .
C2 C3 H3 118.5 . .
C4 C5 C6 118.5(4) . .
C4 C5 H5 120.7 . .
C6 C5 H5 120.7 . .
C23 N4 C16 126.4(3) . .
C23 N4 C17 107.3(3) . .
C16 N4 C17 126.2(3) . .
C5 C4 C3 120.2(4) . .
C5 C4 H4 119.9 . .
C3 C4 H4 119.9 . .
C5 C6 C1 120.2(4) . .
C5 C6 C7 132.1(4) . .
C1 C6 C7 107.7(4) . .
C8 C7 C12 119.5(4) . .
C8 C7 C6 133.3(4) . .
C12 C7 C6 107.2(4) . .
C9 C8 C7 119.3(4) . .
C9 C8 H8 120.4 . .
C7 C8 H8 120.4 . .
C8 C9 C10 120.3(4) . .
C8 C9 H9 119.9 . .
C10 C9 H9 119.9 . .
C11 C10 C9 122.2(4) . .
C11 C10 H10 118.9 . .
C9 C10 H10 118.9 . .
C10 C11 C12 117.1(4) . .
C10 C11 H11 121.4 . .
C12 C11 H11 121.4 . .
C7 C12 C11 121.5(4) . .
C7 C12 N1 109.1(3) . .
C11 C12 N1 129.4(4) . .
N2 C13 C14 122.7(4) . .
N2 C13 N1 115.9(4) . .
C14 C13 N1 121.3(4) . .
C15 C14 C13 117.6(4) . .
C15 C14 H14 121.2 . .
C13 C14 H14 121.2 . .
C14 C15 C16 118.3(4) . .
C14 C15 H15 120.8 . .
C16 C15 H15 120.8 . .
N3 C16 C15 122.6(4) . .
N3 C16 N4 115.4(4) . .
C15 C16 N4 122.0(4) . .
C18 C17 C22 121.6(4) . .
C18 C17 N4 129.2(4) . .
C22 C17 N4 109.1(3) . .
C18 C19 C20 122.8(4) . .
C18 C19 H19 118.6 . .
C20 C19 H19 118.6 . .
C19 C18 C17 116.7(4) . .
C19 C18 H18 121.7 . .
C17 C18 H18 121.7 . .
C21 C20 C19 119.7(4) . .
C21 C20 H20 120.1 . .
C19 C20 H20 120.1 . .
C20 C21 C22 119.3(4) . .
C20 C21 H21 120.3 . .
C22 C21 H21 120.3 . .
C21 C22 C17 119.9(4) . .
C21 C22 C28 133.0(4) . .
C17 C22 C28 107.1(3) . .
C24 C23 C28 120.6(4) . .
C24 C23 N4 130.2(4) . .
C28 C23 N4 109.1(3) . .
C25 C24 C23 117.6(4) . .
C25 C24 H24 121.2 . .
C23 C24 H24 121.2 . .
C24 C25 C26 122.4(4) . .
C24 C25 H25 118.8 . .
C26 C25 H25 118.8 . .
C27 C26 C25 120.1(4) . .
C27 C26 H26 120.0 . .
C25 C26 H26 120.0 . .
C26 C27 C28 118.8(4) . .
C26 C27 H27 120.6 . .
C28 C27 H27 120.6 . .
C27 C28 C23 120.6(4) . .
C27 C28 C22 132.0(4) . .
C23 C28 C22 107.4(4) . .
N5 C29 C31 177.4(5) . .
N6 C30 C31 177.3(5) . .
C32 C31 C29 123.2(4) . .
C32 C31 C30 123.1(4) . .
C29 C31 C30 113.7(4) . .
C31 C32 C33 121.1(4) . .
C31 C32 C37 120.8(4) . .
C33 C32 C37 118.1(4) . .
C34 C33 C32 120.8(4) . .
C34 C33 H33 119.6 . .
C32 C33 H33 119.6 . .
C33 C34 C35 120.7(4) . .
C33 C34 H34 119.6 . .
C35 C34 H34 119.6 . .
C38 C35 C36 121.6(4) . .
C38 C35 C34 120.3(4) . .
C36 C35 C34 118.1(4) . .
C37 C36 C35 121.2(4) . .
C37 C36 H36 119.4 . .
C35 C36 H36 119.4 . .
C36 C37 C32 121.1(4) . .
C36 C37 H37 119.5 . .
C32 C37 H37 119.5 . .
C35 C38 C39 123.1(4) . .
C35 C38 C40 122.5(4) . .
C39 C38 C40 114.3(4) . .
N7 C39 C38 176.9(5) . .
N8 C40 C38 176.6(5) . .
C42 C41 C43 121.7(4) . 2_666
C42 C41 H41 119.1 . .
C43 C41 H41 119.1 2_666 .
C41 C42 C43 121.8(4) . .
C41 C42 H42 119.1 . .
C43 C42 H42 119.1 . .
C44 C43 C41 122.2(4) . 2_666
C44 C43 C42 121.3(4) . .
C41 C43 C42 116.5(4) 2_666 .
C43 C44 C45 121.5(4) . .
C43 C44 C46 120.9(4) . .
C45 C44 C46 117.6(4) . .
N10 C45 C44 178.1(5) . .
N9 C46 C44 177.5(5) . .
N13 C47 C49 178.5(5) . .
N14 C48 C49 177.4(5) . .
C50 C49 C48 123.7(4) . .
C50 C49 C47 121.0(4) . .
C48 C49 C47 115.2(4) . .
C49 C50 C51 120.7(4) . .
C49 C50 C55 120.3(4) . .
C51 C50 C55 119.0(4) . .
C52 C51 C50 120.2(4) . .
C52 C51 H51 119.9 . .
C50 C51 H51 119.9 . .
C51 C52 C53 121.4(4) . .
C51 C52 H52 119.3 . .
C53 C52 H52 119.3 . .
C56 C53 C52 121.0(4) . .
C56 C53 C54 121.2(4) . .
C52 C53 C54 117.8(4) . .
C55 C54 C53 121.4(4) . .
C55 C54 H54 119.3 . .
C53 C54 H54 119.3 . .
C54 C55 C50 120.1(4) . .
C54 C55 H55 119.9 . .
C50 C55 H55 119.9 . .
C53 C56 C58 122.5(4) . .
C53 C56 C57 121.7(4) . .
C58 C56 C57 115.8(4) . .
N11 C57 C56 178.9(5) . .
N12 C58 C56 178.9(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
N1 C12 1.404(5) .
N1 C13 1.404(5) .
N1 C1 1.413(5) .
C1 C2 1.376(5) .
C1 C6 1.392(6) .
N2 C13 1.326(5) .
N2 N3 1.347(5) .
C2 C3 1.385(6) .
C2 H2 0.9300 .
N3 C16 1.321(5) .
C3 C4 1.379(6) .
C3 H3 0.9300 .
C5 C4 1.364(6) .
C5 C6 1.389(5) .
C5 H5 0.9300 .
N5 C29 1.130(5) .
N4 C23 1.402(5) .
N4 C16 1.404(5) .
N4 C17 1.412(5) .
C4 H4 0.9300 .
C6 C7 1.437(5) .
N6 C30 1.132(6) .
C7 C8 1.392(6) .
C7 C12 1.394(5) .
N7 C39 1.141(6) .
N8 C40 1.139(5) .
C8 C9 1.368(6) .
C8 H8 0.9300 .
C9 C10 1.389(6) .
C9 H9 0.9300 .
N9 C46 1.133(5) .
N10 C45 1.129(5) .
C10 C11 1.370(6) .
C10 H10 0.9300 .
C11 C12 1.395(5) .
C11 H11 0.9300 .
N11 C57 1.121(5) .
N12 C58 1.133(6) .
C13 C14 1.388(5) .
N13 C47 1.139(6) .
C14 C15 1.344(5) .
C14 H14 0.9300 .
N14 C48 1.140(5) .
C15 C16 1.388(5) .
C15 H15 0.9300 .
C17 C18 1.387(5) .
C17 C22 1.396(6) .
C19 C18 1.373(6) .
C19 C20 1.384(6) .
C19 H19 0.9300 .
C18 H18 0.9300 .
C20 C21 1.374(6) .
C20 H20 0.9300 .
C21 C22 1.379(5) .
C21 H21 0.9300 .
C22 C28 1.438(5) .
C23 C24 1.384(5) .
C23 C28 1.398(5) .
C24 C25 1.374(6) .
C24 H24 0.9300 .
C25 C26 1.384(6) .
C25 H25 0.9300 .
C26 C27 1.371(6) .
C26 H26 0.9300 .
C27 C28 1.386(5) .
C27 H27 0.9300 .
C29 C31 1.425(6) .
C30 C31 1.429(6) .
C31 C32 1.374(5) .
C32 C33 1.424(6) .
C32 C37 1.433(5) .
C33 C34 1.340(5) .
C33 H33 0.9300 .
C34 C35 1.438(5) .
C34 H34 0.9300 .
C35 C38 1.374(6) .
C35 C36 1.417(6) .
C36 C37 1.329(5) .
C36 H36 0.9300 .
C37 H37 0.9300 .
C38 C39 1.415(6) .
C38 C40 1.428(6) .
C41 C42 1.343(6) .
C41 C43 1.436(5) 2_666
C41 H41 0.9300 .
C42 C43 1.450(5) .
C42 H42 0.9300 .
C43 C44 1.360(6) .
C44 C45 1.427(6) .
C44 C46 1.433(6) .
C47 C49 1.431(6) .
C48 C49 1.419(6) .
C49 C50 1.376(6) .
C50 C51 1.427(5) .
C50 C55 1.432(6) .
C51 C52 1.341(5) .
C51 H51 0.9300 .
C52 C53 1.426(6) .
C52 H52 0.9300 .
C53 C56 1.376(6) .
C53 C54 1.433(5) .
C54 C55 1.338(6) .
C54 H54 0.9300 .
C55 H55 0.9300 .
C56 C58 1.433(6) .
C56 C57 1.436(6) .
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_4
C12 N1 C1 C2 179.3(4) . .
C13 N1 C1 C2 1.1(7) . .
C12 N1 C1 C6 1.2(4) . .
C13 N1 C1 C6 -177.0(3) . .
C6 C1 C2 C3 0.4(6) . .
N1 C1 C2 C3 -177.4(4) . .
C13 N2 N3 C16 -1.7(5) . .
C1 C2 C3 C4 -0.3(6) . .
C6 C5 C4 C3 0.4(6) . .
C2 C3 C4 C5 -0.1(7) . .
C4 C5 C6 C1 -0.3(6) . .
C4 C5 C6 C7 178.0(4) . .
C2 C1 C6 C5 -0.1(6) . .
N1 C1 C6 C5 178.1(3) . .
C2 C1 C6 C7 -178.8(4) . .
N1 C1 C6 C7 -0.6(4) . .
C5 C6 C7 C8 2.9(8) . .
C1 C6 C7 C8 -178.6(4) . .
C5 C6 C7 C12 -178.7(4) . .
C1 C6 C7 C12 -0.2(4) . .
C12 C7 C8 C9 0.2(6) . .
C6 C7 C8 C9 178.5(4) . .
C7 C8 C9 C10 -0.8(6) . .
C8 C9 C10 C11 0.2(7) . .
C9 C10 C11 C12 1.0(6) . .
C8 C7 C12 C11 1.0(6) . .
C6 C7 C12 C11 -177.7(4) . .
C8 C7 C12 N1 179.6(3) . .
C6 C7 C12 N1 1.0(4) . .
C10 C11 C12 C7 -1.5(6) . .
C10 C11 C12 N1 -179.9(4) . .
C13 N1 C12 C7 176.9(3) . .
C1 N1 C12 C7 -1.3(4) . .
C13 N1 C12 C11 -4.6(6) . .
C1 N1 C12 C11 177.2(4) . .
N3 N2 C13 C14 2.7(6) . .
N3 N2 C13 N1 179.5(3) . .
C12 N1 C13 N2 141.4(4) . .
C1 N1 C13 N2 -40.7(5) . .
C12 N1 C13 C14 -41.7(5) . .
C1 N1 C13 C14 136.1(4) . .
N2 C13 C14 C15 -2.5(6) . .
N1 C13 C14 C15 -179.1(3) . .
C13 C14 C15 C16 1.3(6) . .
N2 N3 C16 C15 0.6(6) . .
N2 N3 C16 N4 -179.2(3) . .
C14 C15 C16 N3 -0.4(6) . .
C14 C15 C16 N4 179.3(4) . .
C23 N4 C16 N3 43.2(5) . .
C17 N4 C16 N3 -141.2(4) . .
C23 N4 C16 C15 -136.6(4) . .
C17 N4 C16 C15 39.0(6) . .
C23 N4 C17 C18 -176.1(4) . .
C16 N4 C17 C18 7.6(6) . .
C23 N4 C17 C22 0.4(4) . .
C16 N4 C17 C22 -175.9(4) . .
C20 C19 C18 C17 -2.5(6) . .
C22 C17 C18 C19 3.0(6) . .
N4 C17 C18 C19 179.1(4) . .
C18 C19 C20 C21 1.3(7) . .
C19 C20 C21 C22 -0.5(7) . .
C20 C21 C22 C17 1.0(6) . .
C20 C21 C22 C28 -178.5(4) . .
C18 C17 C22 C21 -2.3(6) . .
N4 C17 C22 C21 -179.1(3) . .
C18 C17 C22 C28 177.3(3) . .
N4 C17 C22 C28 0.5(4) . .
C16 N4 C23 C24 -2.3(7) . .
C17 N4 C23 C24 -178.6(4) . .
C16 N4 C23 C28 175.1(3) . .
C17 N4 C23 C28 -1.2(4) . .
C28 C23 C24 C25 1.0(6) . .
N4 C23 C24 C25 178.2(4) . .
C23 C24 C25 C26 -0.1(6) . .
C24 C25 C26 C27 -0.5(7) . .
C25 C26 C27 C28 0.2(6) . .
C26 C27 C28 C23 0.7(6) . .
C26 C27 C28 C22 -180.0(4) . .
C24 C23 C28 C27 -1.3(6) . .
N4 C23 C28 C27 -179.0(3) . .
C24 C23 C28 C22 179.2(4) . .
N4 C23 C28 C22 1.5(4) . .
C21 C22 C28 C27 -1.1(8) . .
C17 C22 C28 C27 179.4(4) . .
C21 C22 C28 C23 178.4(4) . .
C17 C22 C28 C23 -1.2(4) . .
C29 C31 C32 C33 -2.5(6) . .
C30 C31 C32 C33 177.6(4) . .
C29 C31 C32 C37 176.7(4) . .
C30 C31 C32 C37 -3.2(6) . .
C31 C32 C33 C34 179.2(4) . .
C37 C32 C33 C34 -0.1(6) . .
C32 C33 C34 C35 0.3(6) . .
C33 C34 C35 C38 179.8(4) . .
C33 C34 C35 C36 -0.9(6) . .
C38 C35 C36 C37 -179.4(4) . .
C34 C35 C36 C37 1.3(6) . .
C35 C36 C37 C32 -1.0(6) . .
C31 C32 C37 C36 -178.8(4) . .
C33 C32 C37 C36 0.4(6) . .
C36 C35 C38 C39 177.9(4) . .
C34 C35 C38 C39 -2.8(6) . .
C36 C35 C38 C40 -2.9(6) . .
C34 C35 C38 C40 176.4(4) . .
C43 C41 C42 C43 0.6(7) 2_666 .
C41 C42 C43 C44 -179.5(4) . .
C41 C42 C43 C41 -0.5(7) . 2_666
C41 C43 C44 C45 179.9(4) 2_666 .
C42 C43 C44 C45 -1.2(7) . .
C41 C43 C44 C46 1.7(6) 2_666 .
C42 C43 C44 C46 -179.4(4) . .
C48 C49 C50 C51 179.7(4) . .
C47 C49 C50 C51 1.5(6) . .
C48 C49 C50 C55 1.1(7) . .
C47 C49 C50 C55 -177.2(4) . .
C49 C50 C51 C52 -177.5(4) . .
C55 C50 C51 C52 1.2(6) . .
C50 C51 C52 C53 -1.3(6) . .
C51 C52 C53 C56 -177.9(4) . .
C51 C52 C53 C54 1.1(6) . .
C56 C53 C54 C55 178.3(4) . .
C52 C53 C54 C55 -0.7(6) . .
C53 C54 C55 C50 0.6(6) . .
C49 C50 C55 C54 177.9(4) . .
C51 C50 C55 C54 -0.8(6) . .
C52 C53 C56 C58 180.0(4) . .
C54 C53 C56 C58 1.1(7) . .
C52 C53 C56 C57 0.6(6) . .
C54 C53 C56 C57 -178.3(4) . .
