#------------------------------------------------------------------------------
#$Date: 2025-01-06 12:21:27 +0200 (Mon, 06 Jan 2025) $
#$Revision: 297079 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/39/7133978.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_7133978
loop_
_publ_author_name
'Gu, Zi-Ting'
'Chen, Hao-Chin'
'Yang, Jin-Peng'
'Hsu, Hsiu-Fu'
'Kuo, Ting-Shen'
'Lai, Long-Li'
_publ_section_title
;
 Efficient synthesis of porous triazine-based macrocycles with 22-carbon
 and 6-nitrogen ring atoms and their adsorption/desorption of non-volatile
 organic compounds.
;
_journal_issue                   99
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              14830
_journal_page_last               14833
_journal_paper_doi               10.1039/d4cc04983g
_journal_volume                  60
_journal_year                    2024
_chemical_formula_moiety         'C56 H36 Cl2 N10'
_chemical_formula_sum            'C56 H36 Cl2 N10'
_chemical_formula_weight         919.85
_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-2014/7
_audit_update_record
;
2024-10-24 deposited with the CCDC.	2024-11-13 downloaded from the CCDC.
;
_cell_angle_alpha                102.627(3)
_cell_angle_beta                 100.704(3)
_cell_angle_gamma                114.701(3)
_cell_formula_units_Z            2
_cell_length_a                   13.5359(11)
_cell_length_b                   14.6708(11)
_cell_length_c                   16.4233(13)
_cell_measurement_reflns_used    9954
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      25.04
_cell_measurement_theta_min      2.17
_cell_volume                     2746.5(4)
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_collection       'Bruker APEX4'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0770
_diffrn_reflns_av_unetI/netI     0.0458
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            74086
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.129
_diffrn_reflns_theta_max         25.129
_diffrn_reflns_theta_min         2.175
_exptl_absorpt_coefficient_mu    0.162
_exptl_absorpt_correction_T_max  0.992
_exptl_absorpt_correction_T_min  0.958
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.112
_exptl_crystal_description       prism
_exptl_crystal_F_000             952
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: THF,MeOH'
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.318
_refine_diff_density_min         -0.354
_refine_diff_density_rms         0.040
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     613
_refine_ls_number_reflns         9772
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0563
_refine_ls_R_factor_gt           0.0423
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0507P)²+1.0336P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1060
_refine_ls_wR_factor_ref         0.1157
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7739
_reflns_number_total             9772
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4cc04983g2.cif
_cod_data_source_block           shelx
_cod_depositor_comments          'Adding full bibliography for 7133978.cif.'
_cod_original_cell_volume        2746.4(4)
_cod_database_code               7133978
_shelx_shelxl_version_number     2014/7
_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   0.958
_shelx_estimated_absorpt_t_max   0.992
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
C1 C 0.84587(18) 0.94724(15) 0.25937(13) 0.0426(5) Uani 1 1 d . . . . .
C2 C 0.83279(17) 0.80729(15) 0.29790(13) 0.0398(5) Uani 1 1 d . . . . .
C3 C 0.83152(16) 0.67265(14) 0.36757(12) 0.0345(4) Uani 1 1 d . . . . .
C4 C 0.87011(16) 0.67380(14) 0.45249(12) 0.0344(4) Uani 1 1 d . . . . .
H4 H 0.9256 0.7389 0.4971 0.041 Uiso 1 1 calc R U . . .
C5 C 0.82805(15) 0.58060(14) 0.47241(11) 0.0316(4) Uani 1 1 d . . . . .
H5 H 0.8561 0.5827 0.5306 0.038 Uiso 1 1 calc R U . . .
C6 C 0.74576(14) 0.48406(13) 0.40935(11) 0.0274(4) Uani 1 1 d . . . . .
C7 C 0.70745(16) 0.48451(14) 0.32488(12) 0.0353(4) Uani 1 1 d . . . . .
H7 H 0.6509 0.4197 0.2805 0.042 Uiso 1 1 calc R U . . .
C8 C 0.74962(17) 0.57712(14) 0.30364(12) 0.0380(4) Uani 1 1 d . . . . .
H8 H 0.7223 0.5750 0.2453 0.046 Uiso 1 1 calc R U . . .
C9 C 0.69346(15) 0.38278(13) 0.43439(11) 0.0278(4) Uani 1 1 d . . . . .
C10 C 0.77325(15) 0.38991(13) 0.51826(11) 0.0284(4) Uani 1 1 d . . . . .
C11 C 0.88288(16) 0.40194(15) 0.53421(12) 0.0357(4) Uani 1 1 d . . . . .
H11 H 0.9177 0.4037 0.4890 0.043 Uiso 1 1 calc R U . . .
C12 C 0.94132(18) 0.41147(17) 0.61739(13) 0.0451(5) Uani 1 1 d . . . . .
H12 H 1.0170 0.4208 0.6293 0.054 Uiso 1 1 calc R U . . .
C13 C 0.8899(2) 0.40740(18) 0.68298(14) 0.0512(5) Uani 1 1 d . . . . .
H13 H 0.9309 0.4141 0.7395 0.061 Uiso 1 1 calc R U . . .
C14 C 0.78013(19) 0.39379(17) 0.66729(13) 0.0464(5) Uani 1 1 d . . . . .
H14 H 0.7448 0.3897 0.7122 0.056 Uiso 1 1 calc R U . . .
C15 C 0.72210(16) 0.38615(14) 0.58501(12) 0.0335(4) Uani 1 1 d . . . . .
C16 C 0.60898(16) 0.37725(14) 0.55167(12) 0.0350(4) Uani 1 1 d . . . . .
C17 C 0.52639(19) 0.37201(17) 0.59288(15) 0.0486(5) Uani 1 1 d . . . . .
H17 H 0.5391 0.3736 0.6522 0.058 Uiso 1 1 calc R U . . .
C18 C 0.42598(19) 0.36450(18) 0.54598(16) 0.0534(6) Uani 1 1 d . . . . .
H18 H 0.3683 0.3595 0.5728 0.064 Uiso 1 1 calc R U . . .
C19 C 0.40847(18) 0.36415(18) 0.45999(16) 0.0524(6) Uani 1 1 d . . . . .
H19 H 0.3391 0.3596 0.4288 0.063 Uiso 1 1 calc R U . . .
C20 C 0.49078(16) 0.37036(16) 0.41874(13) 0.0411(5) Uani 1 1 d . . . . .
H20 H 0.4785 0.3706 0.3599 0.049 Uiso 1 1 calc R U . . .
C21 C 0.59078(15) 0.37616(13) 0.46487(12) 0.0314(4) Uani 1 1 d . . . . .
C22 C 0.66215(15) 0.28196(13) 0.35905(11) 0.0283(4) Uani 1 1 d . . . . .
C23 C 0.55848(16) 0.19025(14) 0.33477(12) 0.0371(4) Uani 1 1 d . . . . .
H23 H 0.5035 0.1903 0.3632 0.044 Uiso 1 1 calc R U . . .
C24 C 0.53313(16) 0.09815(14) 0.26968(13) 0.0384(4) Uani 1 1 d . . . . .
H24 H 0.4614 0.0361 0.2539 0.046 Uiso 1 1 calc R U . . .
C25 C 0.61255(15) 0.09708(13) 0.22797(11) 0.0305(4) Uani 1 1 d . . . . .
C26 C 0.71627(16) 0.18762(14) 0.25082(12) 0.0339(4) Uani 1 1 d . . . . .
H26 H 0.7711 0.1873 0.2223 0.041 Uiso 1 1 calc R U . . .
C27 C 0.74017(15) 0.27902(14) 0.31552(12) 0.0327(4) Uani 1 1 d . . . . .
H27 H 0.8115 0.3412 0.3305 0.039 Uiso 1 1 calc R U . . .
C28 C 0.49355(15) -0.05937(13) 0.09489(11) 0.0296(4) Uani 1 1 d . . . . .
C29 C 0.38375(16) -0.21083(14) -0.01693(12) 0.0342(4) Uani 1 1 d . . . . .
C30 C 0.32770(16) -0.08821(14) 0.00718(11) 0.0319(4) Uani 1 1 d . . . . .
C31 C 0.24259(15) 0.03579(14) 0.00893(11) 0.0322(4) Uani 1 1 d . . . . .
C32 C 0.14668(17) 0.03807(15) -0.03563(12) 0.0396(4) Uani 1 1 d . . . . .
H32 H 0.0862 -0.0246 -0.0800 0.047 Uiso 1 1 calc R U . . .
C33 C 0.13770(16) 0.13018(15) -0.01643(12) 0.0379(4) Uani 1 1 d . . . . .
H33 H 0.0718 0.1302 -0.0489 0.046 Uiso 1 1 calc R U . . .
C34 C 0.22281(15) 0.22291(14) 0.04933(11) 0.0289(4) Uani 1 1 d . . . . .
C35 C 0.31554(16) 0.21755(14) 0.09693(12) 0.0343(4) Uani 1 1 d . . . . .
H35 H 0.3728 0.2785 0.1446 0.041 Uiso 1 1 calc R U . . .
C36 C 0.32747(16) 0.12647(14) 0.07735(12) 0.0359(4) Uani 1 1 d . . . . .
H36 H 0.3928 0.1260 0.1102 0.043 Uiso 1 1 calc R U . . .
C37 C 0.20695(15) 0.32204(14) 0.07304(11) 0.0294(4) Uani 1 1 d . . . . .
C38 C 0.11688(15) 0.32067(14) 0.00006(12) 0.0331(4) Uani 1 1 d . . . . .
C39 C 0.12136(18) 0.32547(17) -0.08274(13) 0.0453(5) Uani 1 1 d . . . . .
H39 H 0.1828 0.3244 -0.1022 0.054 Uiso 1 1 calc R U . . .
C40 C 0.0342(2) 0.3319(2) -0.13647(15) 0.0632(7) Uani 1 1 d . . . . .
H40 H 0.0354 0.3343 -0.1936 0.076 Uiso 1 1 calc R U . . .
C41 C -0.0550(2) 0.3351(2) -0.10766(17) 0.0683(7) Uani 1 1 d . . . . .
H41 H -0.1136 0.3399 -0.1453 0.082 Uiso 1 1 calc R U . . .
C42 C -0.05943(19) 0.33113(19) -0.02489(15) 0.0533(6) Uani 1 1 d . . . . .
H42 H -0.1202 0.3337 -0.0052 0.064 Uiso 1 1 calc R U . . .
C43 C 0.02711(16) 0.32339(15) 0.02877(12) 0.0357(4) Uani 1 1 d . . . . .
C44 C 0.04714(15) 0.32127(13) 0.11957(12) 0.0313(4) Uani 1 1 d . . . . .
C45 C -0.01654(16) 0.32243(14) 0.17700(13) 0.0369(4) Uani 1 1 d . . . . .
H45 H -0.0867 0.3238 0.1594 0.044 Uiso 1 1 calc R U . . .
C46 C 0.02495(16) 0.32152(15) 0.26052(13) 0.0381(4) Uani 1 1 d . . . . .
H46 H -0.0170 0.3229 0.3008 0.046 Uiso 1 1 calc R U . . .
C47 C 0.12668(16) 0.31857(15) 0.28596(12) 0.0376(4) Uani 1 1 d . . . . .
H47 H 0.1529 0.3166 0.3431 0.045 Uiso 1 1 calc R U . . .
C48 C 0.19093(16) 0.31842(14) 0.22932(12) 0.0340(4) Uani 1 1 d . . . . .
H48 H 0.2611 0.3172 0.2474 0.041 Uiso 1 1 calc R U . . .
C49 C 0.15102(14) 0.32012(13) 0.14619(11) 0.0287(4) Uani 1 1 d . . . . .
C50 C 0.31521(15) 0.43027(13) 0.09816(11) 0.0291(4) Uani 1 1 d . . . . .
C51 C 0.30452(17) 0.52129(15) 0.12702(14) 0.0425(5) Uani 1 1 d . . . . .
H51 H 0.2348 0.5141 0.1363 0.051 Uiso 1 1 calc R U . . .
C52 C 0.39180(18) 0.62121(15) 0.14241(14) 0.0432(5) Uani 1 1 d . . . . .
H52 H 0.3811 0.6816 0.1607 0.052 Uiso 1 1 calc R U . . .
C53 C 0.49529(15) 0.63432(14) 0.13130(12) 0.0332(4) Uani 1 1 d . . . . .
C54 C 0.50908(17) 0.54594(15) 0.10439(13) 0.0405(5) Uani 1 1 d . . . . .
H54 H 0.5802 0.5539 0.0977 0.049 Uiso 1 1 calc R U . . .
C55 C 0.41889(16) 0.44452(14) 0.08685(13) 0.0375(4) Uani 1 1 d . . . . .
H55 H 0.4289 0.3841 0.0667 0.045 Uiso 1 1 calc R U . . .
C56 C 0.68513(15) 0.79325(14) 0.19746(11) 0.0315(4) Uani 1 1 d . . . . .
Cl1 Cl 0.92341(5) 1.08139(4) 0.27233(4) 0.06223(18) Uani 1 1 d . . . . .
Cl2 Cl 0.35993(5) -0.33531(4) -0.07808(3) 0.05423(16) Uani 1 1 d . . . . .
N1 N 0.90048(15) 0.91112(13) 0.30705(12) 0.0529(5) Uani 1 1 d . . . . .
N2 N 0.72674(13) 0.74497(11) 0.24325(10) 0.0339(3) Uani 1 1 d . . . . .
N3 N 0.74178(13) 0.89804(12) 0.20467(10) 0.0369(4) Uani 1 1 d . . . . .
N4 N 0.88232(15) 0.77011(13) 0.35158(11) 0.0478(4) Uani 1 1 d . . . . .
H4A H 0.9556 0.8119 0.3803 0.057 Uiso 1 1 calc R U . . .
N5 N 0.58972(13) 0.00138(11) 0.16325(10) 0.0342(3) Uani 1 1 d . . . . .
H5A H 0.6426 -0.0189 0.1688 0.041 Uiso 1 1 calc R U . . .
N6 N 0.47987(13) -0.15537(11) 0.04944(9) 0.0320(3) Uani 1 1 d . . . . .
N7 N 0.30304(13) -0.18683(12) -0.04300(10) 0.0361(4) Uani 1 1 d . . . . .
N8 N 0.42043(13) -0.02183(11) 0.07554(9) 0.0317(3) Uani 1 1 d . . . . .
N9 N 0.24633(13) -0.06070(12) -0.01902(10) 0.0381(4) Uani 1 1 d . . . . .
H9 H 0.1846 -0.1121 -0.0610 0.046 Uiso 1 1 calc R U . . .
N10 N 0.57911(13) 0.73842(12) 0.14118(11) 0.0398(4) Uani 1 1 d . . . . .
H10 H 0.5589 0.7699 0.1066 0.048 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'
Cl Cl 0.1484 0.1585 '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
_geom_angle_publ_flag
N3 C1 N1 129.87(17) . . ?
N3 C1 Cl1 115.08(14) . . ?
N1 C1 Cl1 115.05(15) . . ?
N2 C2 N4 120.49(16) . . ?
N2 C2 N1 125.61(17) . . ?
N4 C2 N1 113.89(17) . . ?
C8 C3 C4 118.99(16) . . ?
C8 C3 N4 124.09(16) . . ?
C4 C3 N4 116.88(16) . . ?
C5 C4 C3 120.29(16) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
C4 C5 C6 121.63(16) . . ?
C4 C5 H5 119.2 . . ?
C6 C5 H5 119.2 . . ?
C7 C6 C5 117.31(15) . . ?
C7 C6 C9 121.75(15) . . ?
C5 C6 C9 120.79(15) . . ?
C8 C7 C6 121.76(17) . . ?
C8 C7 H7 119.1 . . ?
C6 C7 H7 119.1 . . ?
C3 C8 C7 120.02(16) . . ?
C3 C8 H8 120.0 . . ?
C7 C8 H8 120.0 . . ?
C21 C9 C10 100.84(13) . . ?
C21 C9 C6 109.39(13) . . ?
C10 C9 C6 111.92(14) . . ?
C21 C9 C22 112.52(14) . . ?
C10 C9 C22 109.72(13) . . ?
C6 C9 C22 111.96(13) . . ?
C11 C10 C15 120.09(16) . . ?
C11 C10 C9 129.20(15) . . ?
C15 C10 C9 110.68(15) . . ?
C10 C11 C12 119.06(18) . . ?
C10 C11 H11 120.5 . . ?
C12 C11 H11 120.5 . . ?
C13 C12 C11 120.45(19) . . ?
C13 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
C14 C13 C12 120.89(19) . . ?
C14 C13 H13 119.6 . . ?
C12 C13 H13 119.6 . . ?
C13 C14 C15 119.00(19) . . ?
C13 C14 H14 120.5 . . ?
C15 C14 H14 120.5 . . ?
C14 C15 C10 120.50(17) . . ?
C14 C15 C16 130.72(17) . . ?
C10 C15 C16 108.74(15) . . ?
C21 C16 C17 120.56(18) . . ?
C21 C16 C15 108.89(15) . . ?
C17 C16 C15 130.54(18) . . ?
C18 C17 C16 118.8(2) . . ?
C18 C17 H17 120.6 . . ?
C16 C17 H17 120.6 . . ?
C17 C18 C19 120.5(2) . . ?
C17 C18 H18 119.7 . . ?
C19 C18 H18 119.7 . . ?
C18 C19 C20 121.0(2) . . ?
C18 C19 H19 119.5 . . ?
C20 C19 H19 119.5 . . ?
C21 C20 C19 118.72(19) . . ?
C21 C20 H20 120.6 . . ?
C19 C20 H20 120.6 . . ?
C20 C21 C16 120.37(17) . . ?
C20 C21 C9 128.80(17) . . ?
C16 C21 C9 110.83(15) . . ?
C23 C22 C27 117.61(16) . . ?
C23 C22 C9 121.80(15) . . ?
C27 C22 C9 120.53(15) . . ?
C22 C23 C24 121.46(17) . . ?
C22 C23 H23 119.3 . . ?
C24 C23 H23 119.3 . . ?
C25 C24 C23 119.77(17) . . ?
C25 C24 H24 120.1 . . ?
C23 C24 H24 120.1 . . ?
C24 C25 C26 119.82(16) . . ?
C24 C25 N5 120.49(16) . . ?
C26 C25 N5 119.66(16) . . ?
C25 C26 C27 119.79(17) . . ?
C25 C26 H26 120.1 . . ?
C27 C26 H26 120.1 . . ?
C26 C27 C22 121.55(17) . . ?
C26 C27 H27 119.2 . . ?
C22 C27 H27 119.2 . . ?
N8 C28 N5 119.11(15) . . ?
N8 C28 N6 125.22(16) . . ?
N5 C28 N6 115.66(15) . . ?
N7 C29 N6 129.72(16) . . ?
N7 C29 Cl2 115.17(14) . . ?
N6 C29 Cl2 115.10(13) . . ?
N8 C30 N9 120.56(16) . . ?
N8 C30 N7 126.13(16) . . ?
N9 C30 N7 113.31(16) . . ?
C32 C31 C36 118.90(16) . . ?
C32 C31 N9 116.46(16) . . ?
C36 C31 N9 124.64(16) . . ?
C33 C32 C31 120.87(17) . . ?
C33 C32 H32 119.6 . . ?
C31 C32 H32 119.6 . . ?
C32 C33 C34 121.49(16) . . ?
C32 C33 H33 119.3 . . ?
C34 C33 H33 119.3 . . ?
C33 C34 C35 116.89(16) . . ?
C33 C34 C37 120.25(15) . . ?
C35 C34 C37 122.58(15) . . ?
C36 C35 C34 122.46(17) . . ?
C36 C35 H35 118.8 . . ?
C34 C35 H35 118.8 . . ?
C35 C36 C31 119.24(16) . . ?
C35 C36 H36 120.4 . . ?
C31 C36 H36 120.4 . . ?
C38 C37 C49 100.68(13) . . ?
C38 C37 C34 113.22(14) . . ?
C49 C37 C34 109.10(13) . . ?
C38 C37 C50 106.05(13) . . ?
C49 C37 C50 110.32(14) . . ?
C34 C37 C50 116.33(14) . . ?
C39 C38 C43 120.58(17) . . ?
C39 C38 C37 127.97(17) . . ?
C43 C38 C37 111.23(15) . . ?
C40 C39 C38 118.6(2) . . ?
C40 C39 H39 120.7 . . ?
C38 C39 H39 120.7 . . ?
C39 C40 C41 120.8(2) . . ?
C39 C40 H40 119.6 . . ?
C41 C40 H40 119.6 . . ?
C42 C41 C40 120.9(2) . . ?
C42 C41 H41 119.5 . . ?
C40 C41 H41 119.5 . . ?
C41 C42 C43 118.5(2) . . ?
C41 C42 H42 120.8 . . ?
C43 C42 H42 120.8 . . ?
C42 C43 C38 120.67(18) . . ?
C42 C43 C44 130.71(18) . . ?
C38 C43 C44 108.57(15) . . ?
C45 C44 C49 120.50(17) . . ?
C45 C44 C43 131.13(17) . . ?
C49 C44 C43 108.36(15) . . ?
C46 C45 C44 118.40(17) . . ?
C46 C45 H45 120.8 . . ?
C44 C45 H45 120.8 . . ?
C47 C46 C45 120.84(17) . . ?
C47 C46 H46 119.6 . . ?
C45 C46 H46 119.6 . . ?
C46 C47 C48 120.98(17) . . ?
C46 C47 H47 119.5 . . ?
C48 C47 H47 119.5 . . ?
C49 C48 C47 118.77(17) . . ?
C49 C48 H48 120.6 . . ?
C47 C48 H48 120.6 . . ?
C48 C49 C44 120.50(16) . . ?
C48 C49 C37 128.42(16) . . ?
C44 C49 C37 111.07(15) . . ?
C55 C50 C51 117.11(16) . . ?
C55 C50 C37 125.51(15) . . ?
C51 C50 C37 117.10(15) . . ?
C52 C51 C50 121.96(18) . . ?
C52 C51 H51 119.0 . . ?
C50 C51 H51 119.0 . . ?
C51 C52 C53 120.29(17) . . ?
C51 C52 H52 119.9 . . ?
C53 C52 H52 119.9 . . ?
C54 C53 C52 119.04(17) . . ?
C54 C53 N10 122.93(17) . . ?
C52 C53 N10 117.81(16) . . ?
C53 C54 C55 120.23(18) . . ?
C53 C54 H54 119.9 . . ?
C55 C54 H54 119.9 . . ?
C50 C55 C54 121.34(17) . . ?
C50 C55 H55 119.3 . . ?
C54 C55 H55 119.3 . . ?
N10 C56 N2 119.62(16) . . ?
N10 C56 N3 115.08(15) . . ?
N2 C56 N3 125.28(17) . . ?
C1 N1 C2 112.12(17) . . ?
C2 N2 C56 114.55(15) . . ?
C1 N3 C56 112.39(15) . . ?
C2 N4 C3 128.28(17) . . ?
C2 N4 H4A 115.9 . . ?
C3 N4 H4A 115.9 . . ?
C28 N5 C25 124.68(15) . . ?
C28 N5 H5A 117.7 . . ?
C25 N5 H5A 117.7 . . ?
C29 N6 C28 112.46(15) . . ?
C29 N7 C30 112.02(15) . . ?
C30 N8 C28 114.42(15) . . ?
C30 N9 C31 131.62(16) . . ?
C30 N9 H9 114.2 . . ?
C31 N9 H9 114.2 . . ?
C56 N10 C53 126.75(15) . . ?
C56 N10 H10 116.6 . . ?
C53 N10 H10 116.6 . . ?
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 N3 1.308(2) . ?
C1 N1 1.317(3) . ?
C1 Cl1 1.7400(19) . ?
C2 N2 1.330(2) . ?
C2 N4 1.349(2) . ?
C2 N1 1.366(2) . ?
C3 C8 1.386(3) . ?
C3 C4 1.389(2) . ?
C3 N4 1.413(2) . ?
C4 C5 1.384(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.390(2) . ?
C5 H5 0.9500 . ?
C6 C7 1.390(2) . ?
C6 C9 1.541(2) . ?
C7 C8 1.388(2) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C21 1.536(2) . ?
C9 C10 1.538(2) . ?
C9 C22 1.543(2) . ?
C10 C11 1.385(2) . ?
C10 C15 1.400(2) . ?
C11 C12 1.391(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.385(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.379(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.386(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.467(3) . ?
C16 C21 1.396(3) . ?
C16 C17 1.395(3) . ?
C17 C18 1.379(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.386(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.390(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.381(3) . ?
C20 H20 0.9500 . ?
C22 C23 1.385(2) . ?
C22 C27 1.390(2) . ?
C23 C24 1.390(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.381(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.380(2) . ?
C25 N5 1.435(2) . ?
C26 C27 1.385(2) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 N8 1.341(2) . ?
C28 N5 1.341(2) . ?
C28 N6 1.359(2) . ?
C29 N7 1.309(2) . ?
C29 N6 1.320(2) . ?
C29 Cl2 1.7417(18) . ?
C30 N8 1.327(2) . ?
C30 N9 1.354(2) . ?
C30 N7 1.363(2) . ?
C31 C32 1.384(3) . ?
C31 C36 1.394(2) . ?
C31 N9 1.415(2) . ?
C32 C33 1.380(3) . ?
C32 H32 0.9500 . ?
C33 C34 1.389(2) . ?
C33 H33 0.9500 . ?
C34 C35 1.392(2) . ?
C34 C37 1.535(2) . ?
C35 C36 1.388(2) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C38 1.533(2) . ?
C37 C49 1.534(2) . ?
C37 C50 1.544(2) . ?
C38 C39 1.388(3) . ?
C38 C43 1.395(3) . ?
C39 C40 1.387(3) . ?
C39 H39 0.9500 . ?
C40 C41 1.389(3) . ?
C40 H40 0.9500 . ?
C41 C42 1.384(3) . ?
C41 H41 0.9500 . ?
C42 C43 1.390(3) . ?
C42 H42 0.9500 . ?
C43 C44 1.475(3) . ?
C44 C45 1.393(3) . ?
C44 C49 1.401(2) . ?
C45 C46 1.388(3) . ?
C45 H45 0.9500 . ?
C46 C47 1.384(3) . ?
C46 H46 0.9500 . ?
C47 C48 1.387(3) . ?
C47 H47 0.9500 . ?
C48 C49 1.382(2) . ?
C48 H48 0.9500 . ?
C50 C55 1.384(3) . ?
C50 C51 1.393(2) . ?
C51 C52 1.374(3) . ?
C51 H51 0.9500 . ?
C52 C53 1.385(3) . ?
C52 H52 0.9500 . ?
C53 C54 1.376(3) . ?
C53 N10 1.422(2) . ?
C54 C55 1.397(3) . ?
C54 H54 0.9500 . ?
C55 H55 0.9500 . ?
C56 N10 1.333(2) . ?
C56 N2 1.339(2) . ?
C56 N3 1.366(2) . ?
N4 H4A 0.8800 . ?
N5 H5A 0.8800 . ?
N9 H9 0.8800 . ?
N10 H10 0.8800 . ?
