#------------------------------------------------------------------------------
#$Date: 2019-09-20 10:58:38 +0300 (Fri, 20 Sep 2019) $
#$Revision: 218586 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/40/7234003.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_7234003
loop_
_publ_author_name
'Lin Kong'
'Yu-peng Tian'
'Qi-yu Chen'
'Qiong Zhang'
'Hui Wang'
'Dong-qin Tan'
'Zhao-ming Xue'
'Jie-ying Wu'
'Hong-ping Zhou'
'Jia-xiang Yang'
_publ_section_title
;
 Self-assembly of metal ion induced highly emissive
 fluorophore-triphenylamine nanostructures: enhanced two-photon action
 cross-section for bioimaging applications
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              570
_journal_page_last               581
_journal_paper_doi               10.1039/C4TC01605J
_journal_volume                  3
_journal_year                    2015
_chemical_formula_moiety         'C29 H22 N2'
_chemical_formula_sum            'C29 H22 N2'
_chemical_formula_weight         398.49
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                106.347(2)
_cell_angle_beta                 95.623(2)
_cell_angle_gamma                102.023(2)
_cell_formula_units_Z            4
_cell_length_a                   10.2279(12)
_cell_length_b                   11.9024(14)
_cell_length_c                   19.510(2)
_cell_measurement_reflns_used    1483
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.28
_cell_measurement_theta_min      2.14
_cell_volume                     2197.8(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker Smart Apex CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1188
_diffrn_reflns_av_sigmaI/netI    0.1023
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            12716
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         25.25
_diffrn_reflns_theta_min         1.10
_exptl_absorpt_coefficient_mu    0.070
_exptl_absorpt_correction_T_max  0.9854
_exptl_absorpt_correction_T_min  0.9833
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.204
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             840
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.214
_refine_diff_density_min         -0.220
_refine_diff_density_rms         0.047
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     559
_refine_ls_number_reflns         7947
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0994
_refine_ls_R_factor_gt           0.0567
_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)+(0.0357P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1191
_refine_ls_wR_factor_ref         0.1490
_reflns_number_gt                4126
_reflns_number_total             7947
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            J-Mater-Chem-C-2015-3-570.cif
_cod_data_source_block           liu
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the built-in table derived from the
CIF Core dictionary named 'cif_core.dic' version 2.4.5 last updated
on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        2197.9(4)
_cod_database_code               7234003
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.40058(19) 0.80580(17) 0.12498(10) 0.0635(5) Uani 1 1 d . . .
C47 C -0.0316(2) 0.3016(2) 0.82226(12) 0.0627(6) Uani 1 1 d . . .
H47 H -0.0965 0.2846 0.8505 0.075 Uiso 1 1 calc R . .
C19 C 0.5251(2) 0.5772(2) 0.33469(13) 0.0647(6) Uani 1 1 d . . .
H19 H 0.5473 0.6237 0.3832 0.078 Uiso 1 1 calc R . .
N2 N 0.1045(2) 0.19022(17) 0.87341(10) 0.0664(5) Uani 1 1 d . . .
C15 C 0.5206(2) 0.7618(2) 0.29930(13) 0.0677(7) Uani 1 1 d . . .
H15 H 0.5642 0.8084 0.3458 0.081 Uiso 1 1 calc R . .
C17 C 0.4155(2) 0.5726(2) 0.21324(12) 0.0601(6) Uani 1 1 d . . .
H17 H 0.3877 0.4888 0.2001 0.072 Uiso 1 1 calc R . .
C55 C -0.1923(3) 0.6587(2) 0.64063(14) 0.0744(7) Uani 1 1 d . . .
H55 H -0.2486 0.6497 0.6744 0.089 Uiso 1 1 calc R . .
C45 C 0.0440(2) 0.3969(2) 0.73447(12) 0.0597(6) Uani 1 1 d . . .
C50 C -0.0888(2) 0.6002(2) 0.63481(12) 0.0622(6) Uani 1 1 d . . .
C13 C 0.4272(2) 0.7535(2) 0.17947(12) 0.0563(6) Uani 1 1 d . . .
C46 C -0.0518(2) 0.3687(2) 0.77752(12) 0.0640(6) Uani 1 1 d . . .
H46 H -0.1305 0.3960 0.7756 0.077 Uiso 1 1 calc R . .
C16 C 0.4848(2) 0.6364(2) 0.28302(12) 0.0585(6) Uani 1 1 d . . .
C49 C -0.0690(3) 0.5267(2) 0.68155(12) 0.0689(7) Uani 1 1 d . . .
H49 H -0.1331 0.5187 0.7116 0.083 Uiso 1 1 calc R . .
C18 C 0.3870(2) 0.6284(2) 0.16350(12) 0.0592(6) Uani 1 1 d . . .
H18 H 0.3395 0.5818 0.1177 0.071 Uiso 1 1 calc R . .
C51 C -0.0050(3) 0.6164(2) 0.58376(13) 0.0709(7) Uani 1 1 d . . .
H51 H 0.0665 0.5793 0.5788 0.085 Uiso 1 1 calc R . .
C14 C 0.4942(2) 0.8194(2) 0.24940(13) 0.0668(7) Uani 1 1 d . . .
H14 H 0.5213 0.9032 0.2625 0.080 Uiso 1 1 calc R . .
C43 C 0.1777(2) 0.2838(2) 0.78314(13) 0.0701(7) Uani 1 1 d . . .
H43 H 0.2555 0.2552 0.7846 0.084 Uiso 1 1 calc R . .
C20 C 0.5330(2) 0.4632(2) 0.31895(13) 0.0670(6) Uani 1 1 d . . .
H20 H 0.5096 0.4186 0.2701 0.080 Uiso 1 1 calc R . .
C48 C 0.0272(3) 0.4702(2) 0.68690(13) 0.0678(6) Uani 1 1 d . . .
H48 H 0.0919 0.4777 0.6571 0.081 Uiso 1 1 calc R . .
C1 C 0.3665(2) 0.9190(2) 0.13934(13) 0.0606(6) Uani 1 1 d . . .
C42 C 0.0837(2) 0.2585(2) 0.82639(12) 0.0582(6) Uani 1 1 d . . .
C54 C -0.2149(3) 0.7295(2) 0.59836(14) 0.0771(7) Uani 1 1 d . . .
H54 H -0.2856 0.7676 0.6039 0.092 Uiso 1 1 calc R . .
C7 C 0.4003(2) 0.7379(2) 0.05206(12) 0.0578(6) Uani 1 1 d . . .
C30 C 0.0831(2) 0.2320(2) 0.94615(12) 0.0578(6) Uani 1 1 d . . .
C44 C 0.1571(2) 0.3510(2) 0.73806(13) 0.0689(7) Uani 1 1 d . . .
H44 H 0.2213 0.3661 0.7090 0.083 Uiso 1 1 calc R . .
C36 C 0.1387(2) 0.0777(2) 0.84609(13) 0.0612(6) Uani 1 1 d . . .
C8 C 0.5116(2) 0.6956(2) 0.03362(12) 0.0620(6) Uani 1 1 d . . .
H8 H 0.5878 0.7129 0.0686 0.074 Uiso 1 1 calc R . .
C9 C 0.5103(3) 0.6273(2) -0.03682(13) 0.0697(7) Uani 1 1 d . . .
H9 H 0.5856 0.5988 -0.0490 0.084 Uiso 1 1 calc R . .
C52 C -0.0282(3) 0.6868(2) 0.54094(13) 0.0717(7) Uani 1 1 d . . .
H52 H 0.0276 0.6957 0.5070 0.086 Uiso 1 1 calc R . .
C53 C -0.1332(3) 0.7448(2) 0.54739(13) 0.0677(6) Uani 1 1 d U . .
C21 C 0.5726(2) 0.3978(2) 0.36653(12) 0.0630(6) Uani 1 1 d . . .
C26 C 0.5685(3) 0.2763(3) 0.33812(14) 0.0835(8) Uani 1 1 d . . .
H26 H 0.5436 0.2391 0.2884 0.100 Uiso 1 1 calc R . .
C10 C 0.3981(3) 0.6012(2) -0.08904(13) 0.0718(7) Uani 1 1 d . . .
H10 H 0.3973 0.5551 -0.1364 0.086 Uiso 1 1 calc R . .
C23 C 0.6448(3) 0.3817(3) 0.48409(13) 0.0764(7) Uani 1 1 d . . .
H23 H 0.6719 0.4190 0.5337 0.092 Uiso 1 1 calc R . .
C2 C 0.3010(2) 0.9607(2) 0.19632(14) 0.0725(7) Uani 1 1 d . . .
H2 H 0.2803 0.9150 0.2272 0.087 Uiso 1 1 calc R . .
C56 C -0.1629(3) 0.8213(2) 0.50357(14) 0.0798(7) Uani 1 1 d U . .
H56 H -0.2336 0.8579 0.5144 0.096 Uiso 1 1 calc R . .
C22 C 0.6131(2) 0.4490(2) 0.44134(13) 0.0735(7) Uani 1 1 d . . .
H22 H 0.6188 0.5307 0.4626 0.088 Uiso 1 1 calc R . .
C32 C 0.0936(2) 0.3969(2) 1.05251(14) 0.0751(7) Uani 1 1 d U . .
H32 H 0.1114 0.4797 1.0755 0.090 Uiso 1 1 calc R . .
C12 C 0.2870(2) 0.7106(2) -0.00087(13) 0.0709(7) Uani 1 1 d . . .
H12 H 0.2106 0.7375 0.0110 0.085 Uiso 1 1 calc R . .
C31 C 0.1140(2) 0.3557(2) 0.98184(12) 0.0666(6) Uani 1 1 d . . .
H31 H 0.1482 0.4103 0.9581 0.080 Uiso 1 1 calc R . .
C24 C 0.6374(3) 0.2596(3) 0.45548(14) 0.0746(7) Uani 1 1 d U . .
C11 C 0.2883(3) 0.6435(2) -0.07083(13) 0.0757(7) Uani 1 1 d . . .
H11 H 0.2130 0.6268 -0.1062 0.091 Uiso 1 1 calc R . .
C35 C 0.0307(3) 0.1546(2) 0.98251(14) 0.0752(7) Uani 1 1 d . . .
H35 H 0.0037 0.0720 0.9587 0.090 Uiso 1 1 calc R . .
C25 C 0.6002(3) 0.2096(3) 0.38145(15) 0.0926(9) Uani 1 1 d . . .
H25 H 0.5965 0.1283 0.3603 0.111 Uiso 1 1 calc R . .
C37 C 0.2207(2) 0.0368(2) 0.88819(15) 0.0752(7) Uani 1 1 d . . .
H37 H 0.2565 0.0836 0.9358 0.090 Uiso 1 1 calc R . .
C6 C 0.3967(3) 0.9886(2) 0.09444(14) 0.0809(8) Uani 1 1 d . . .
H6 H 0.4418 0.9623 0.0561 0.097 Uiso 1 1 calc R . .
C57 C -0.1029(3) 0.8446(3) 0.45129(15) 0.0845(8) Uani 1 1 d . . .
H57 H -0.0330 0.8091 0.4370 0.101 Uiso 1 1 calc R . .
C33 C 0.0480(3) 0.3192(3) 1.08924(14) 0.0805(8) Uani 1 1 d U . .
H33 H 0.0378 0.3481 1.1374 0.097 Uiso 1 1 calc R . .
C34 C 0.0176(3) 0.1984(3) 1.05430(15) 0.0853(8) Uani 1 1 d . . .
H34 H -0.0124 0.1444 1.0792 0.102 Uiso 1 1 calc R . .
C41 C 0.0901(3) 0.0077(2) 0.77467(14) 0.0826(8) Uani 1 1 d . . .
H41 H 0.0346 0.0338 0.7449 0.099 Uiso 1 1 calc R . .
C58 C -0.1443(3) 0.9247(3) 0.41593(15) 0.0897(9) Uani 1 1 d . . .
C3 C 0.2659(3) 1.0693(3) 0.20797(18) 0.0953(10) Uani 1 1 d . . .
H3 H 0.2225 1.0967 0.2468 0.114 Uiso 1 1 calc R . .
N4 N -0.1793(3) 0.9891(2) 0.38975(14) 0.1134(9) Uani 1 1 d . . .
C5 C 0.3602(3) 1.0975(3) 0.10633(18) 0.1016(10) Uani 1 1 d . . .
H5 H 0.3806 1.1438 0.0758 0.122 Uiso 1 1 calc R . .
C27 C 0.6668(3) 0.1833(3) 0.49881(16) 0.0939(9) Uani 1 1 d U . .
H27 H 0.6564 0.1024 0.4731 0.113 Uiso 1 1 calc R . .
C39 C 0.2019(4) -0.1417(3) 0.7902(2) 0.1100(11) Uani 1 1 d . . .
H39 H 0.2220 -0.2159 0.7714 0.132 Uiso 1 1 calc R . .
C28 C 0.7049(3) 0.2123(3) 0.56770(17) 0.1005(10) Uani 1 1 d . . .
H28 H 0.7161 0.2921 0.5959 0.121 Uiso 1 1 calc R . .
C29 C 0.7308(4) 0.1263(3) 0.60251(18) 0.1196(13) Uani 1 1 d . . .
C4 C 0.2945(4) 1.1372(3) 0.1627(2) 0.1097(13) Uani 1 1 d . . .
H4 H 0.2694 1.2099 0.1703 0.132 Uiso 1 1 calc R . .
C40 C 0.1237(4) -0.0998(3) 0.74798(18) 0.1066(10) Uani 1 1 d . . .
H40 H 0.0920 -0.1453 0.6997 0.128 Uiso 1 1 calc R . .
C38 C 0.2509(3) -0.0737(3) 0.8606(2) 0.0930(9) Uani 1 1 d . . .
H38 H 0.3047 -0.1016 0.8900 0.112 Uiso 1 1 calc R . .
N3 N 0.7529(4) 0.0582(3) 0.62927(16) 0.1580(15) Uani 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 0.0033 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'
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
C13 N1 C1 122.82(19) . .
C13 N1 C7 117.80(17) . .
C1 N1 C7 119.28(19) . .
C46 C47 C42 121.3(2) . .
C46 C47 H47 119.3 . .
C42 C47 H47 119.3 . .
C20 C19 C16 126.0(2) . .
C20 C19 H19 117.0 . .
C16 C19 H19 117.0 . .
C42 N2 C30 119.09(18) . .
C42 N2 C36 119.65(19) . .
C30 N2 C36 121.16(19) . .
C14 C15 C16 122.7(2) . .
C14 C15 H15 118.6 . .
C16 C15 H15 118.6 . .
C18 C17 C16 122.4(2) . .
C18 C17 H17 118.8 . .
C16 C17 H17 118.8 . .
C54 C55 C50 122.2(2) . .
C54 C55 H55 118.9 . .
C50 C55 H55 118.9 . .
C44 C45 C46 116.9(2) . .
C44 C45 C48 120.4(2) . .
C46 C45 C48 122.7(2) . .
C55 C50 C51 117.4(2) . .
C55 C50 C49 119.8(2) . .
C51 C50 C49 122.7(2) . .
C14 C13 C18 117.0(2) . .
C14 C13 N1 123.8(2) . .
C18 C13 N1 119.24(19) . .
C47 C46 C45 121.1(2) . .
C47 C46 H46 119.5 . .
C45 C46 H46 119.5 . .
C17 C16 C15 115.5(2) . .
C17 C16 C19 122.8(2) . .
C15 C16 C19 121.6(2) . .
C48 C49 C50 128.7(2) . .
C48 C49 H49 115.6 . .
C50 C49 H49 115.6 . .
C17 C18 C13 121.6(2) . .
C17 C18 H18 119.2 . .
C13 C18 H18 119.2 . .
C52 C51 C50 120.4(2) . .
C52 C51 H51 119.8 . .
C50 C51 H51 119.8 . .
C15 C14 C13 120.6(2) . .
C15 C14 H14 119.7 . .
C13 C14 H14 119.7 . .
C44 C43 C42 120.5(2) . .
C44 C43 H43 119.7 . .
C42 C43 H43 119.7 . .
C19 C20 C21 129.6(2) . .
C19 C20 H20 115.2 . .
C21 C20 H20 115.2 . .
C49 C48 C45 127.3(2) . .
C49 C48 H48 116.3 . .
C45 C48 H48 116.3 . .
C2 C1 C6 118.7(2) . .
C2 C1 N1 121.8(2) . .
C6 C1 N1 119.5(2) . .
C43 C42 C47 118.1(2) . .
C43 C42 N2 120.9(2) . .
C47 C42 N2 121.0(2) . .
C55 C54 C53 120.5(2) . .
C55 C54 H54 119.7 . .
C53 C54 H54 119.7 . .
C8 C7 C12 119.2(2) . .
C8 C7 N1 120.0(2) . .
C12 C7 N1 120.8(2) . .
C35 C30 C31 118.3(2) . .
C35 C30 N2 122.2(2) . .
C31 C30 N2 119.4(2) . .
C43 C44 C45 122.1(2) . .
C43 C44 H44 119.0 . .
C45 C44 H44 119.0 . .
C37 C36 C41 118.5(2) . .
C37 C36 N2 121.8(2) . .
C41 C36 N2 119.7(2) . .
C7 C8 C9 120.1(2) . .
C7 C8 H8 120.0 . .
C9 C8 H8 120.0 . .
C10 C9 C8 120.4(2) . .
C10 C9 H9 119.8 . .
C8 C9 H9 119.8 . .
C51 C52 C53 121.4(2) . .
C51 C52 H52 119.3 . .
C53 C52 H52 119.3 . .
C54 C53 C52 118.0(2) . .
C54 C53 C56 117.9(2) . .
C52 C53 C56 124.1(2) . .
C26 C21 C22 116.4(2) . .
C26 C21 C20 119.6(2) . .
C22 C21 C20 123.9(2) . .
C25 C26 C21 121.7(2) . .
C25 C26 H26 119.2 . .
C21 C26 H26 119.2 . .
C11 C10 C9 119.4(2) . .
C11 C10 H10 120.3 . .
C9 C10 H10 120.3 . .
C22 C23 C24 121.8(2) . .
C22 C23 H23 119.1 . .
C24 C23 H23 119.1 . .
C3 C2 C1 120.7(3) . .
C3 C2 H2 119.6 . .
C1 C2 H2 119.6 . .
C57 C56 C53 128.3(3) . .
C57 C56 H56 115.9 . .
C53 C56 H56 115.9 . .
C23 C22 C21 121.4(2) . .
C23 C22 H22 119.3 . .
C21 C22 H22 119.3 . .
C33 C32 C31 121.4(3) . .
C33 C32 H32 119.3 . .
C31 C32 H32 119.3 . .
C11 C12 C7 119.8(2) . .
C11 C12 H12 120.1 . .
C7 C12 H12 120.1 . .
C32 C31 C30 119.8(3) . .
C32 C31 H31 120.1 . .
C30 C31 H31 120.1 . .
C25 C24 C23 116.8(2) . .
C25 C24 C27 119.3(3) . .
C23 C24 C27 124.0(2) . .
C10 C11 C12 121.1(2) . .
C10 C11 H11 119.5 . .
C12 C11 H11 119.5 . .
C30 C35 C34 120.5(3) . .
C30 C35 H35 119.7 . .
C34 C35 H35 119.7 . .
C26 C25 C24 121.9(3) . .
C26 C25 H25 119.1 . .
C24 C25 H25 119.1 . .
C36 C37 C38 120.7(3) . .
C36 C37 H37 119.7 . .
C38 C37 H37 119.7 . .
C1 C6 C5 120.2(3) . .
C1 C6 H6 119.9 . .
C5 C6 H6 119.9 . .
C56 C57 C58 120.1(3) . .
C56 C57 H57 120.0 . .
C58 C57 H57 120.0 . .
C32 C33 C34 118.8(3) . .
C32 C33 H33 120.6 . .
C34 C33 H33 120.6 . .
C33 C34 C35 121.0(3) . .
C33 C34 H34 119.5 . .
C35 C34 H34 119.5 . .
C40 C41 C36 119.9(3) . .
C40 C41 H41 120.0 . .
C36 C41 H41 120.0 . .
N4 C58 C57 177.8(4) . .
C4 C3 C2 120.4(3) . .
C4 C3 H3 119.8 . .
C2 C3 H3 119.8 . .
C4 C5 C6 120.4(3) . .
C4 C5 H5 119.8 . .
C6 C5 H5 119.8 . .
C28 C27 C24 129.0(3) . .
C28 C27 H27 115.5 . .
C24 C27 H27 115.5 . .
C40 C39 C38 119.3(3) . .
C40 C39 H39 120.4 . .
C38 C39 H39 120.4 . .
C27 C28 C29 122.4(3) . .
C27 C28 H28 118.8 . .
C29 C28 H28 118.8 . .
N3 C29 C28 178.9(4) . .
C3 C4 C5 119.6(3) . .
C3 C4 H4 120.2 . .
C5 C4 H4 120.2 . .
C39 C40 C41 121.6(3) . .
C39 C40 H40 119.2 . .
C41 C40 H40 119.2 . .
C39 C38 C37 120.1(3) . .
C39 C38 H38 120.0 . .
C37 C38 H38 120.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
N1 C13 1.407(3) .
N1 C1 1.420(3) .
N1 C7 1.424(3) .
C47 C46 1.366(3) .
C47 C42 1.384(3) .
C47 H47 0.9300 .
C19 C20 1.327(3) .
C19 C16 1.457(3) .
C19 H19 0.9300 .
N2 C42 1.415(3) .
N2 C30 1.421(3) .
N2 C36 1.425(3) .
C15 C14 1.375(3) .
C15 C16 1.395(3) .
C15 H15 0.9300 .
C17 C18 1.362(3) .
C17 C16 1.392(3) .
C17 H17 0.9300 .
C55 C54 1.371(3) .
C55 C50 1.379(3) .
C55 H55 0.9300 .
C45 C44 1.382(3) .
C45 C46 1.400(3) .
C45 C48 1.463(3) .
C50 C51 1.403(3) .
C50 C49 1.458(3) .
C13 C14 1.392(3) .
C13 C18 1.393(3) .
C46 H46 0.9300 .
C49 C48 1.314(3) .
C49 H49 0.9300 .
C18 H18 0.9300 .
C51 C52 1.376(3) .
C51 H51 0.9300 .
C14 H14 0.9300 .
C43 C44 1.373(3) .
C43 C42 1.381(3) .
C43 H43 0.9300 .
C20 C21 1.448(3) .
C20 H20 0.9300 .
C48 H48 0.9300 .
C1 C2 1.380(3) .
C1 C6 1.380(3) .
C54 C53 1.386(3) .
C54 H54 0.9300 .
C7 C8 1.377(3) .
C7 C12 1.391(3) .
C30 C35 1.369(3) .
C30 C31 1.392(3) .
C44 H44 0.9300 .
C36 C37 1.370(3) .
C36 C41 1.386(3) .
C8 C9 1.383(3) .
C8 H8 0.9300 .
C9 C10 1.377(3) .
C9 H9 0.9300 .
C52 C53 1.390(3) .
C52 H52 0.9300 .
C53 C56 1.468(3) .
C21 C26 1.385(3) .
C21 C22 1.396(3) .
C26 C25 1.372(3) .
C26 H26 0.9300 .
C10 C11 1.361(3) .
C10 H10 0.9300 .
C23 C22 1.368(3) .
C23 C24 1.385(3) .
C23 H23 0.9300 .
C2 C3 1.377(3) .
C2 H2 0.9300 .
C56 C57 1.306(4) .
C56 H56 0.9300 .
C22 H22 0.9300 .
C32 C33 1.358(4) .
C32 C31 1.380(3) .
C32 H32 0.9300 .
C12 C11 1.377(3) .
C12 H12 0.9300 .
C31 H31 0.9300 .
C24 C25 1.378(3) .
C24 C27 1.459(4) .
C11 H11 0.9300 .
C35 C34 1.381(3) .
C35 H35 0.9300 .
C25 H25 0.9300 .
C37 C38 1.385(3) .
C37 H37 0.9300 .
C6 C5 1.387(3) .
C6 H6 0.9300 .
C57 C58 1.430(4) .
C57 H57 0.9300 .
C33 C34 1.360(4) .
C33 H33 0.9300 .
C34 H34 0.9300 .
C41 C40 1.368(3) .
C41 H41 0.9300 .
C58 N4 1.129(3) .
C3 C4 1.368(4) .
C3 H3 0.9300 .
C5 C4 1.368(4) .
C5 H5 0.9300 .
C27 C28 1.288(3) .
C27 H27 0.9300 .
C39 C40 1.354(4) .
C39 C38 1.365(4) .
C39 H39 0.9300 .
C28 C29 1.432(4) .
C28 H28 0.9300 .
C29 N3 1.127(3) .
C4 H4 0.9300 .
C40 H40 0.9300 .
C38 H38 0.9300 .
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
C54 C55 C50 C51 0.5(4) . . . .
C54 C55 C50 C49 179.6(2) . . . .
C1 N1 C13 C14 -36.5(3) . . . .
C7 N1 C13 C14 147.3(2) . . . .
C1 N1 C13 C18 144.6(2) . . . .
C7 N1 C13 C18 -31.6(3) . . . .
C42 C47 C46 C45 -0.4(3) . . . .
C44 C45 C46 C47 1.7(3) . . . .
C48 C45 C46 C47 -178.9(2) . . . .
C18 C17 C16 C15 1.4(3) . . . .
C18 C17 C16 C19 -175.0(2) . . . .
C14 C15 C16 C17 -2.3(3) . . . .
C14 C15 C16 C19 174.2(2) . . . .
C20 C19 C16 C17 17.6(4) . . . .
C20 C19 C16 C15 -158.6(3) . . . .
C55 C50 C49 C48 -175.9(3) . . . .
C51 C50 C49 C48 3.2(4) . . . .
C16 C17 C18 C13 0.7(3) . . . .
C14 C13 C18 C17 -2.0(3) . . . .
N1 C13 C18 C17 177.05(19) . . . .
C55 C50 C51 C52 -0.9(3) . . . .
C49 C50 C51 C52 180.0(2) . . . .
C16 C15 C14 C13 1.1(4) . . . .
C18 C13 C14 C15 1.1(3) . . . .
N1 C13 C14 C15 -177.9(2) . . . .
C16 C19 C20 C21 179.6(2) . . . .
C50 C49 C48 C45 -179.9(2) . . . .
C44 C45 C48 C49 -174.8(2) . . . .
C46 C45 C48 C49 5.8(4) . . . .
C13 N1 C1 C2 -28.6(3) . . . .
C7 N1 C1 C2 147.5(2) . . . .
C13 N1 C1 C6 152.7(2) . . . .
C7 N1 C1 C6 -31.2(3) . . . .
C44 C43 C42 C47 0.7(3) . . . .
C44 C43 C42 N2 -179.5(2) . . . .
C46 C47 C42 C43 -0.8(3) . . . .
C46 C47 C42 N2 179.3(2) . . . .
C30 N2 C42 C43 133.2(2) . . . .
C36 N2 C42 C43 -50.4(3) . . . .
C30 N2 C42 C47 -47.0(3) . . . .
C36 N2 C42 C47 129.4(2) . . . .
C50 C55 C54 C53 0.1(4) . . . .
C13 N1 C7 C8 -55.1(3) . . . .
C1 N1 C7 C8 128.6(2) . . . .
C13 N1 C7 C12 123.0(2) . . . .
C1 N1 C7 C12 -53.3(3) . . . .
C42 N2 C30 C35 144.5(2) . . . .
C36 N2 C30 C35 -31.7(3) . . . .
C42 N2 C30 C31 -34.4(3) . . . .
C36 N2 C30 C31 149.3(2) . . . .
C42 C43 C44 C45 0.7(4) . . . .
C46 C45 C44 C43 -1.9(3) . . . .
C48 C45 C44 C43 178.7(2) . . . .
C42 N2 C36 C37 147.6(2) . . . .
C30 N2 C36 C37 -36.2(3) . . . .
C42 N2 C36 C41 -31.4(3) . . . .
C30 N2 C36 C41 144.9(2) . . . .
C12 C7 C8 C9 0.3(3) . . . .
N1 C7 C8 C9 178.5(2) . . . .
C7 C8 C9 C10 0.1(4) . . . .
C50 C51 C52 C53 0.8(4) . . . .
C55 C54 C53 C52 -0.3(4) . . . .
C55 C54 C53 C56 179.7(2) . . . .
C51 C52 C53 C54 -0.2(4) . . . .
C51 C52 C53 C56 179.8(2) . . . .
C19 C20 C21 C26 177.6(3) . . . .
C19 C20 C21 C22 -1.0(4) . . . .
C22 C21 C26 C25 1.1(4) . . . .
C20 C21 C26 C25 -177.5(2) . . . .
C8 C9 C10 C11 0.2(4) . . . .
C6 C1 C2 C3 0.3(4) . . . .
N1 C1 C2 C3 -178.3(2) . . . .
C54 C53 C56 C57 -177.4(3) . . . .
C52 C53 C56 C57 2.6(4) . . . .
C24 C23 C22 C21 -0.4(4) . . . .
C26 C21 C22 C23 -1.0(4) . . . .
C20 C21 C22 C23 177.5(2) . . . .
C8 C7 C12 C11 -1.0(4) . . . .
N1 C7 C12 C11 -179.2(2) . . . .
C33 C32 C31 C30 2.3(4) . . . .
C35 C30 C31 C32 1.1(3) . . . .
N2 C30 C31 C32 -179.9(2) . . . .
C22 C23 C24 C25 1.7(4) . . . .
C22 C23 C24 C27 -178.4(3) . . . .
C9 C10 C11 C12 -0.8(4) . . . .
C7 C12 C11 C10 1.3(4) . . . .
C31 C30 C35 C34 -4.3(4) . . . .
N2 C30 C35 C34 176.8(2) . . . .
C21 C26 C25 C24 0.2(5) . . . .
C23 C24 C25 C26 -1.6(4) . . . .
C27 C24 C25 C26 178.5(3) . . . .
C41 C36 C37 C38 -1.9(4) . . . .
N2 C36 C37 C38 179.1(2) . . . .
C2 C1 C6 C5 -0.7(4) . . . .
N1 C1 C6 C5 177.9(2) . . . .
C53 C56 C57 C58 -178.3(2) . . . .
C31 C32 C33 C34 -2.4(4) . . . .
C32 C33 C34 C35 -0.9(4) . . . .
C30 C35 C34 C33 4.3(4) . . . .
C37 C36 C41 C40 0.4(4) . . . .
N2 C36 C41 C40 179.4(3) . . . .
C56 C57 C58 N4 13(9) . . . .
C1 C2 C3 C4 0.5(4) . . . .
C1 C6 C5 C4 0.3(4) . . . .
C25 C24 C27 C28 178.7(3) . . . .
C23 C24 C27 C28 -1.2(5) . . . .
C24 C27 C28 C29 -179.6(3) . . . .
C27 C28 C29 N3 62(25) . . . .
C2 C3 C4 C5 -1.0(5) . . . .
C6 C5 C4 C3 0.6(5) . . . .
C38 C39 C40 C41 -1.5(5) . . . .
C36 C41 C40 C39 1.3(5) . . . .
C40 C39 C38 C37 -0.1(5) . . . .
C36 C37 C38 C39 1.8(4) . . . .
