#------------------------------------------------------------------------------
#$Date: 2019-10-28 05:26:44 +0200 (Mon, 28 Oct 2019) $
#$Revision: 219711 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/45/4514526.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_4514526
loop_
_publ_author_name
'Wu, Jung-Tsu'
'Lin, Hsiang-Ting'
'Liou, Guey-Sheng'
_publ_section_title
;
 Synthesis and Characterization of Novel Triarylamine Derivatives with
 Dimethylamino Substituents for Application in Optoelectronic Devices.
;
_journal_issue                   16
_journal_name_full               'ACS applied materials & interfaces'
_journal_page_first              14902
_journal_page_last               14908
_journal_paper_doi               10.1021/acsami.9b00402
_journal_volume                  11
_journal_year                    2019
_chemical_formula_sum            'C36 H38 N4 O2'
_chemical_formula_weight         558.70
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2017/1
_cell_angle_alpha                110.578(6)
_cell_angle_beta                 101.652(5)
_cell_angle_gamma                101.944(5)
_cell_formula_units_Z            3
_cell_length_a                   12.0090(6)
_cell_length_b                   14.2052(8)
_cell_length_c                   15.3595(10)
_cell_measurement_reflns_used    3341
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      26.2360
_cell_measurement_theta_min      3.2160
_cell_volume                     2289.4(3)
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 10.2496
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0360
_diffrn_reflns_av_unetI/netI     0.0738
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            13815
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.936
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.076
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.96389
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015) 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_crystal_density_diffrn    1.216
_exptl_crystal_description       plate
_exptl_crystal_F_000             894
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.795
_refine_diff_density_min         -0.522
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.276
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     578
_refine_ls_number_reflns         8014
_refine_ls_number_restraints     97
_refine_ls_restrained_S_all      1.468
_refine_ls_R_factor_all          0.1453
_refine_ls_R_factor_gt           0.0860
_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)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2221
_refine_ls_wR_factor_ref         0.2536
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4684
_reflns_number_total             8014
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            am9b00402_si_002.cif
_cod_data_source_block           ic19129
_cod_original_cell_volume        2289.4(2)
_cod_database_code               4514526
_shelx_shelxl_version_number     2017/1
_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. 
;
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
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 1.2158(2) 0.7698(2) 0.2461(2) 0.0604(8) Uani 1 1 d . . . . .
O2 O 0.1532(3) 0.8055(3) 0.5750(3) 0.0937(11) Uani 1 1 d D U . . .
C34 C 0.1115(5) 0.8785(4) 0.6310(5) 0.0551(17) Uani 0.688(7) 1 d D U P A 2
H34A H 0.147402 0.894813 0.699820 0.083 Uiso 0.688(7) 1 calc R U P A 2
H34B H 0.024596 0.850817 0.613844 0.083 Uiso 0.688(7) 1 calc R U P A 2
H34C H 0.132404 0.942801 0.619732 0.083 Uiso 0.688(7) 1 calc R U P A 2
C34' C 0.0707(8) 0.7056(7) 0.4904(8) 0.038(3) Uani 0.312(7) 1 d D U P A 3
H34D H 0.075792 0.709939 0.429014 0.058 Uiso 0.312(7) 1 calc R U P A 3
H34E H -0.011496 0.697410 0.493074 0.058 Uiso 0.312(7) 1 calc R U P A 3
H34F H 0.094166 0.644825 0.494406 0.058 Uiso 0.312(7) 1 calc R U P A 3
N1 N 0.7796(2) 0.8250(2) 0.2894(2) 0.0462(8) Uani 1 1 d . . . . .
N2 N 0.6447(3) 0.8660(2) 0.6299(2) 0.0459(8) Uani 1 1 d . . . . .
N3 N 0.4478(4) 0.8142(4) -0.0329(3) 0.0824(12) Uani 1 1 d . . . . .
N4 N 0.9653(4) 0.8522(3) 0.9430(3) 0.0737(10) Uani 1 1 d . U . . .
C1 C 0.7487(3) 0.8366(3) 0.3761(2) 0.0375(9) Uani 1 1 d . . . . .
C2 C 0.6688(3) 0.8920(3) 0.4014(3) 0.0403(9) Uani 1 1 d . . . . .
H2A H 0.636507 0.923479 0.361105 0.048 Uiso 1 1 calc R U . . .
C3 C 0.6359(3) 0.9015(3) 0.4850(3) 0.0405(9) Uani 1 1 d . . . . .
H3A H 0.581405 0.939650 0.501052 0.049 Uiso 1 1 calc R U . . .
C4 C 0.6811(3) 0.8563(3) 0.5458(3) 0.0390(9) Uani 1 1 d . . . . .
C5 C 0.7615(3) 0.8020(3) 0.5204(3) 0.0419(9) Uani 1 1 d . . . . .
H5A H 0.794157 0.770758 0.560857 0.050 Uiso 1 1 calc R U . . .
C6 C 0.7949(3) 0.7925(3) 0.4376(3) 0.0428(9) Uani 1 1 d . . . . .
H6A H 0.850374 0.755211 0.422205 0.051 Uiso 1 1 calc R U . . .
C7 C 0.8926(3) 0.8128(3) 0.2823(3) 0.0392(9) Uani 1 1 d . . . . .
C8 C 0.9976(3) 0.8762(3) 0.3554(3) 0.0432(10) Uani 1 1 d . . . . .
H8A H 0.994886 0.929746 0.412606 0.052 Uiso 1 1 calc R U . . .
C9 C 1.1069(3) 0.8632(3) 0.3469(3) 0.0422(9) Uani 1 1 d . . . . .
H9A H 1.177618 0.906064 0.399083 0.051 Uiso 1 1 calc R U . . .
C10 C 1.1134(3) 0.7887(3) 0.2633(3) 0.0409(9) Uani 1 1 d . . . . .
C11 C 1.0079(3) 0.7237(3) 0.1890(3) 0.0453(10) Uani 1 1 d . . . . .
H11A H 1.011091 0.670935 0.131564 0.054 Uiso 1 1 calc R U . . .
C12 C 0.8994(3) 0.7353(3) 0.1984(3) 0.0438(10) Uani 1 1 d . . . . .
H12A H 0.828351 0.690173 0.147454 0.053 Uiso 1 1 calc R U . . .
C13 C 0.6968(3) 0.8204(3) 0.2063(3) 0.0408(9) Uani 1 1 d . . . . .
C14 C 0.7312(3) 0.8748(3) 0.1525(3) 0.0458(10) Uani 1 1 d . . . . .
H14A H 0.812393 0.915151 0.171023 0.055 Uiso 1 1 calc R U . . .
C15 C 0.6518(4) 0.8726(3) 0.0727(3) 0.0523(10) Uani 1 1 d . . . . .
H15A H 0.678952 0.909659 0.036465 0.063 Uiso 1 1 calc R U . . .
C16 C 0.5297(4) 0.8151(3) 0.0449(3) 0.0531(11) Uani 1 1 d . . . . .
C17 C 0.4988(4) 0.7594(3) 0.1010(3) 0.0575(12) Uani 1 1 d . . . . .
H17A H 0.418209 0.718076 0.083588 0.069 Uiso 1 1 calc DR U . . .
C18 C 0.5785(3) 0.7623(3) 0.1778(3) 0.0467(10) Uani 1 1 d . . . . .
H18A H 0.552774 0.723580 0.213276 0.056 Uiso 1 1 calc R U . . .
C19 C 0.2783(4) 0.8202(4) 0.5909(4) 0.0660(11) Uani 1 1 d . U . . .
C20 C 0.3573(4) 0.8963(3) 0.6767(3) 0.0569(11) Uani 1 1 d . U . . .
H20A H 0.329116 0.938151 0.725543 0.068 Uiso 1 1 calc R U . . .
C21 C 0.4830(3) 0.9125(3) 0.6922(3) 0.0505(10) Uani 1 1 d . . . . .
H21A H 0.538782 0.965855 0.751017 0.061 Uiso 1 1 calc R U . . .
C22 C 0.5219(3) 0.8503(3) 0.6216(3) 0.0424(9) Uani 1 1 d . . . . .
C23 C 0.4362(4) 0.7723(3) 0.5383(3) 0.0653(13) Uani 1 1 d . . . . .
H23A H 0.461762 0.727360 0.489484 0.078 Uiso 1 1 calc R U . . .
C24 C 0.3165(4) 0.7571(4) 0.5234(4) 0.0764(15) Uani 1 1 d . . . . .
H24A H 0.260732 0.702141 0.465534 0.092 Uiso 1 1 calc R U . . .
C25 C 0.7230(3) 0.8631(3) 0.7110(3) 0.0401(9) Uani 1 1 d . . . . .
C26 C 0.6867(3) 0.7980(3) 0.7553(3) 0.0445(10) Uani 1 1 d . . . . .
H26A H 0.605968 0.754958 0.732188 0.053 Uiso 1 1 calc R U . . .
C27 C 0.7643(4) 0.7938(3) 0.8322(3) 0.0512(10) Uani 1 1 d . . . . .
H27A H 0.736280 0.749003 0.861858 0.061 Uiso 1 1 calc R U . . .
C28 C 0.8836(4) 0.8547(3) 0.8669(3) 0.0554(11) Uani 1 1 d . U . . .
C29 C 0.9191(4) 0.9208(3) 0.8236(3) 0.0581(12) Uani 1 1 d . . . . .
H29A H 0.999791 0.964008 0.846717 0.070 Uiso 1 1 calc R U . . .
C30 C 0.8414(3) 0.9260(3) 0.7482(3) 0.0513(11) Uani 1 1 d . . . . .
H30A H 0.868737 0.973451 0.720788 0.062 Uiso 1 1 calc R U . . .
C31 C 1.3257(3) 0.8425(3) 0.3131(3) 0.0662(13) Uani 1 1 d . . . . .
H31A H 1.391797 0.820343 0.292777 0.099 Uiso 1 1 calc R U . . .
H31B H 1.330930 0.912867 0.314658 0.099 Uiso 1 1 calc R U . . .
H31C H 1.330437 0.844529 0.378204 0.099 Uiso 1 1 calc R U . . .
C32 C 0.4812(5) 0.8621(5) -0.0926(4) 0.1018(18) Uani 1 1 d . . . . .
H32A H 0.410063 0.852542 -0.143118 0.153 Uiso 1 1 calc R U . . .
H32B H 0.521178 0.937656 -0.053330 0.153 Uiso 1 1 calc R U . . .
H32C H 0.535806 0.829873 -0.123308 0.153 Uiso 1 1 calc R U . . .
C33 C 0.3204(5) 0.7636(6) -0.0578(4) 0.127(3) Uani 1 1 d . . . . .
H33A H 0.305619 0.732343 -0.012053 0.191 Uiso 1 1 calc DR U . . .
H33B H 0.277937 0.816242 -0.053928 0.191 Uiso 1 1 calc R U . . .
H33C H 0.291817 0.708264 -0.124252 0.191 Uiso 1 1 calc R U . . .
C35 C 0.9333(6) 0.7751(5) 0.9788(5) 0.114(2) Uani 1 1 d . U . . .
H35A H 1.000579 0.784056 1.032250 0.171 Uiso 1 1 calc R U . . .
H35B H 0.864500 0.782898 1.002636 0.171 Uiso 1 1 calc R U . . .
H35C H 0.912409 0.704738 0.926269 0.171 Uiso 1 1 calc R U . . .
C36 C 1.0892(6) 0.8908(7) 0.9589(6) 0.157(3) Uani 1 1 d . U . . .
H36A H 1.132991 0.882617 1.015653 0.236 Uiso 1 1 calc R U . . .
H36B H 1.109834 0.850839 0.901266 0.236 Uiso 1 1 calc R U . . .
H36C H 1.110750 0.965568 0.970799 0.236 Uiso 1 1 calc R U . . .
O3 O 0.7516(3) 0.5026(2) 0.9947(2) 0.0670(9) Uani 1 1 d . . . . .
N5 N 0.4474(3) 0.5196(2) 0.6763(2) 0.0498(8) Uani 1 1 d . . . . .
N6 N 0.0013(3) 0.5695(3) 0.7082(4) 0.0847(13) Uani 1 1 d . . . . .
C37 C 0.3844(3) 0.4659(3) 0.5002(3) 0.0443(10) Uani 1 1 d . . . . .
H37A H 0.303871 0.442334 0.499070 0.053 Uiso 1 1 calc R U . . .
C38 C 0.4742(3) 0.5089(3) 0.5884(3) 0.0418(9) Uani 1 1 d . . . . .
C39 C 0.5907(3) 0.5435(3) 0.5861(3) 0.0432(9) Uani 1 1 d . . . . .
H39A H 0.654486 0.574172 0.645111 0.052 Uiso 1 1 calc R U . . .
C40 C 0.5270(3) 0.5128(3) 0.7549(3) 0.0424(9) Uani 1 1 d . . . . .
C41 C 0.5355(3) 0.5748(3) 0.8508(3) 0.0512(11) Uani 1 1 d . . . . .
H41A H 0.489424 0.622313 0.862625 0.061 Uiso 1 1 calc R U . . .
C42 C 0.6089(3) 0.5688(3) 0.9284(3) 0.0538(11) Uani 1 1 d . . . . .
H42A H 0.611279 0.609906 0.993091 0.065 Uiso 1 1 calc R U . . .
C43 C 0.6797(3) 0.5024(3) 0.9121(3) 0.0479(10) Uani 1 1 d . . . . .
C44 C 0.6729(3) 0.4406(3) 0.8178(3) 0.0428(9) Uani 1 1 d . . . . .
H44A H 0.720795 0.394715 0.806025 0.051 Uiso 1 1 calc R U . . .
C45 C 0.5958(3) 0.4459(3) 0.7404(3) 0.0451(10) Uani 1 1 d . . . . .
H45A H 0.590452 0.402041 0.675674 0.054 Uiso 1 1 calc R U . . .
C46 C 0.3351(3) 0.5333(3) 0.6860(3) 0.0424(9) Uani 1 1 d . . . . .
C47 C 0.2958(4) 0.6091(3) 0.6647(3) 0.0569(11) Uani 1 1 d . . . . .
H47A H 0.345440 0.654736 0.645850 0.068 Uiso 1 1 calc R U . . .
C48 C 0.1851(3) 0.6205(3) 0.6702(3) 0.0599(12) Uani 1 1 d . . . . .
H48A H 0.159079 0.672124 0.652984 0.072 Uiso 1 1 calc R U . . .
C49 C 0.1120(3) 0.5574(3) 0.7005(3) 0.0534(11) Uani 1 1 d . . . . .
C50 C 0.1538(4) 0.4821(3) 0.7242(3) 0.0589(12) Uani 1 1 d . . . . .
H50A H 0.106288 0.438497 0.746222 0.071 Uiso 1 1 calc R U . . .
C51 C 0.2636(3) 0.4700(3) 0.7163(3) 0.0496(10) Uani 1 1 d . . . . .
H51A H 0.289648 0.417591 0.731874 0.059 Uiso 1 1 calc R U . . .
C52 C 0.8342(4) 0.4463(4) 0.9809(3) 0.0699(13) Uani 1 1 d . . . . .
H52A H 0.879877 0.451886 1.044037 0.105 Uiso 1 1 calc R U . . .
H52B H 0.791816 0.371958 0.938204 0.105 Uiso 1 1 calc R U . . .
H52C H 0.888677 0.475721 0.950857 0.105 Uiso 1 1 calc R U . . .
C53 C -0.0437(5) 0.6396(4) 0.6743(5) 0.105(2) Uani 1 1 d . . . . .
H53A H -0.122033 0.638393 0.684056 0.158 Uiso 1 1 calc R U . . .
H53B H -0.051378 0.617382 0.604711 0.158 Uiso 1 1 calc R U . . .
H53C H 0.011442 0.711401 0.710686 0.158 Uiso 1 1 calc R U . . .
C54 C -0.0747(5) 0.5021(6) 0.7315(6) 0.144(3) Uani 1 1 d . . . . .
H54A H -0.147330 0.523018 0.733558 0.217 Uiso 1 1 calc R U . . .
H54B H -0.095686 0.429875 0.682204 0.217 Uiso 1 1 calc R U . . .
H54C H -0.035461 0.505475 0.795501 0.217 Uiso 1 1 calc R 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
C10 O1 C31 117.4(3) .
C34 O2 C19 121.6(4) .
C19 O2 C34' 116.3(5) .
C1 N1 C13 120.9(3) .
C1 N1 C7 120.5(3) .
C13 N1 C7 118.6(3) .
C22 N2 C25 120.2(3) .
C22 N2 C4 118.3(3) .
C25 N2 C4 119.3(3) .
C32 N3 C16 122.4(4) .
C32 N3 C33 115.4(4) .
C16 N3 C33 122.3(4) .
C28 N4 C35 119.6(4) .
C28 N4 C36 120.9(5) .
C35 N4 C36 114.2(5) .
C6 C1 C2 117.9(3) .
C6 C1 N1 121.9(3) .
C2 C1 N1 120.2(3) .
C3 C2 C1 120.5(4) .
C4 C3 C2 121.5(4) .
C5 C4 C3 117.6(3) .
C5 C4 N2 122.1(4) .
C3 C4 N2 120.2(3) .
C6 C5 C4 121.2(4) .
C5 C6 C1 121.3(4) .
C8 C7 C12 118.1(3) .
C8 C7 N1 122.1(3) .
C12 C7 N1 119.7(3) .
C7 C8 C9 121.2(3) .
C10 C9 C8 120.4(3) .
O1 C10 C9 125.6(3) .
O1 C10 C11 115.5(3) .
C9 C10 C11 118.9(3) .
C12 C11 C10 120.6(3) .
C11 C12 C7 120.7(3) .
C18 C13 C14 117.8(4) .
C18 C13 N1 120.7(3) .
C14 C13 N1 121.5(3) .
C15 C14 C13 122.3(4) .
C14 C15 C16 120.0(4) .
C17 C16 N3 123.1(4) .
C17 C16 C15 115.8(4) .
N3 C16 C15 121.1(4) .
C16 C17 C18 122.8(4) .
C13 C18 C17 121.3(4) .
C24 C19 C20 120.9(4) .
C24 C19 O2 119.8(4) .
C20 C19 O2 119.3(5) .
C19 C20 C21 119.5(4) .
C22 C21 C20 119.4(4) .
C21 C22 C23 117.6(4) .
C21 C22 N2 122.3(3) .
C23 C22 N2 120.1(3) .
C24 C23 C22 123.0(4) .
C19 C24 C23 119.6(4) .
C26 C25 C30 117.2(4) .
C26 C25 N2 122.3(3) .
C30 C25 N2 120.4(3) .
C25 C26 C27 121.7(3) .
C26 C27 C28 120.5(4) .
N4 C28 C29 119.7(4) .
N4 C28 C27 122.7(4) .
C29 C28 C27 117.6(4) .
C30 C29 C28 121.8(4) .
C29 C30 C25 121.1(4) .
C43 O3 C52 116.6(3) .
C38 N5 C40 122.1(3) .
C38 N5 C46 119.5(3) .
C40 N5 C46 118.4(3) .
C54 N6 C49 121.3(5) .
C54 N6 C53 118.1(4) .
C49 N6 C53 119.5(4) .
C39 C37 C38 121.6(3) 2_666
C37 C38 C39 116.8(3) .
C37 C38 N5 121.0(3) .
C39 C38 N5 122.1(3) .
C37 C39 C38 121.6(3) 2_666
C45 C40 C41 117.8(4) .
C45 C40 N5 122.5(3) .
C41 C40 N5 119.7(3) .
C42 C41 C40 121.4(4) .
C41 C42 C43 119.8(4) .
O3 C43 C44 124.8(4) .
O3 C43 C42 115.6(3) .
C44 C43 C42 119.7(4) .
C43 C44 C45 119.6(4) .
C40 C45 C44 121.7(3) .
C51 C46 C47 118.5(4) .
C51 C46 N5 120.7(4) .
C47 C46 N5 120.9(3) .
C46 C47 C48 121.5(4) .
C49 C48 C47 120.7(4) .
C48 C49 C50 117.5(4) .
C48 C49 N6 121.3(4) .
C50 C49 N6 121.2(4) .
C49 C50 C51 121.1(4) .
C46 C51 C50 120.7(4) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 C10 1.368(4) .
O1 C31 1.417(5) .
O2 C34 1.351(6) .
O2 C19 1.430(5) .
O2 C34' 1.511(10) .
N1 C1 1.417(4) .
N1 C13 1.423(5) .
N1 C7 1.424(4) .
N2 C22 1.417(4) .
N2 C25 1.421(5) .
N2 C4 1.417(4) .
N3 C32 1.392(6) .
N3 C16 1.380(5) .
N3 C33 1.456(6) .
N4 C28 1.383(5) .
N4 C35 1.407(7) .
N4 C36 1.412(7) .
C1 C6 1.393(5) .
C1 C2 1.393(5) .
C2 C3 1.388(5) .
C3 C4 1.392(5) .
C4 C5 1.389(5) .
C5 C6 1.381(5) .
C7 C8 1.382(5) .
C7 C12 1.400(5) .
C8 C9 1.388(5) .
C9 C10 1.377(5) .
C10 C11 1.397(5) .
C11 C12 1.376(5) .
C13 C18 1.379(5) .
C13 C14 1.380(5) .
C14 C15 1.378(6) .
C15 C16 1.416(5) .
C16 C17 1.411(6) .
C17 C18 1.343(6) .
C19 C24 1.341(7) .
C19 C20 1.369(6) .
C20 C21 1.436(6) .
C21 C22 1.370(5) .
C22 C23 1.387(5) .
C23 C24 1.367(6) .
C25 C26 1.380(5) .
C25 C30 1.391(5) .
C26 C27 1.377(5) .
C27 C28 1.393(5) .
C28 C29 1.376(6) .
C29 C30 1.368(6) .
O3 C43 1.382(5) .
O3 C52 1.401(5) .
N5 C38 1.415(5) .
N5 C40 1.427(5) .
N5 C46 1.431(5) .
N6 C54 1.374(7) .
N6 C49 1.398(5) .
N6 C53 1.426(7) .
C37 C39 1.384(5) 2_666
C37 C38 1.388(5) .
C38 C39 1.396(5) .
C40 C45 1.374(5) .
C40 C41 1.394(5) .
C41 C42 1.373(6) .
C42 C43 1.388(5) .
C43 C44 1.379(5) .
C44 C45 1.387(5) .
C46 C51 1.377(5) .
C46 C47 1.373(5) .
C47 C48 1.387(5) .
C48 C49 1.387(5) .
C49 C50 1.396(6) .
C50 C51 1.388(5) .
