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#$Date: 2025-07-04 12:40:03 +0300 (Fri, 04 Jul 2025) $
#$Revision: 300321 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/48/7134800.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_7134800
loop_
_publ_author_name
'Li, Jiajia'
'Yang, Yanping'
'Hii, Shan Shiang'
'Zhu, Xinyuan'
'Wang, Youfu'
_publ_section_title
;
 Structural isomers of imine-linked covalent organic cages with divergent
 photocatalytic properties
;
_journal_issue                   40
_journal_name_full               'Chemical Communications'
_journal_page_first              7281
_journal_page_last               7284
_journal_paper_doi               10.1039/D5CC00380F
_journal_volume                  61
_journal_year                    2025
_chemical_formula_moiety         'C84 H54 N8'
_chemical_formula_sum            'C84 H54 N8'
_chemical_formula_weight         1175.35
_chemical_name_systematic        TNCA
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_block_doi                 10.5517/ccdc.csd.cc2kr3dv
_audit_creation_method
;FinalCif V113 by Daniel Kratzert, Freiburg 2025,
https://dkratzert.de/finalcif.html
;
_audit_update_record
;
2025-04-01 deposited with the CCDC.	2025-04-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.3290(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   23.0146(5)
_cell_length_b                   9.9226(2)
_cell_length_c                   36.4335(8)
_cell_measurement_reflns_used    18.6088
_cell_measurement_temperature    184(2)
_cell_measurement_theta_max      96.080
_cell_measurement_theta_min      4.749
_cell_volume                     8284.2(3)
_computing_cell_refinement       'SAINT V8.40B'
_computing_data_collection
'Bruker BIS 8.5.0.27 Release/2023-03-20 && APEX5 2023.9-2'
_computing_data_reduction        'SAINT V8.40B'
_computing_molecular_graphics    shelxle
_computing_publication_material  SHELXL2019
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      184(2)
_diffrn_detector                 CPAD
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON III'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE dual wavelength Mo/Cu'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.1351
_diffrn_reflns_av_unetI/netI     0.0726
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            148146
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.627
_diffrn_reflns_theta_min         3.858
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_exptl_absorpt_coefficient_mu    0.433
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.6713
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction:
Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., J. Appl. Cryst. 48
(2015) 3-10
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    0.942
_exptl_crystal_description       Needle
_exptl_crystal_F_000             2456
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.315
_refine_diff_density_min         -0.335
_refine_diff_density_rms         0.039
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     983
_refine_ls_number_reflns         15218
_refine_ls_number_restraints     1214
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.1160
_refine_ls_R_factor_gt           0.0694
_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)+(0.1365P)²+0.0497P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2089
_refine_ls_wR_factor_ref         0.2502
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7917
_reflns_number_total             15218
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5cc00380f2.cif
_cod_data_source_block           cu_lijiaji_20240515_0m_a_sq
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7134800
_shelx_shelxl_version_number     2019/1
_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.
;
_diffrn_measurement_ambient_temperature_device_make 'Oxford Cryostream 800'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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_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
N1 N 0.87845(11) 0.5231(3) 0.56466(8) 0.0803(7) Uani 1 1 d . U . . .
N2 N 0.94530(11) 0.0147(3) 0.55145(8) 0.0783(7) Uani 1 1 d . U . . .
N3 N 0.53679(12) 0.0281(4) 0.44326(8) 0.0926(9) Uani 1 1 d D U . . .
N5 N 0.85185(11) 0.3002(3) 0.30015(7) 0.0728(7) Uani 1 1 d . U . . .
N6 N 0.80643(12) 0.6666(3) 0.30090(8) 0.0808(7) Uani 1 1 d . U . . .
N92 N 0.72088(10) 0.6035(2) 0.43890(6) 0.0621(6) Uani 1 1 d . U . . .
N93 N 0.77829(10) 0.0670(2) 0.42940(7) 0.0655(6) Uani 1 1 d . U . . .
C1 C 0.3575(3) 0.4510(8) 0.4263(3) 0.079(2) Uani 0.475(6) 1 d D U P A 1
H1 H 0.368691 0.542151 0.423153 0.095 Uiso 0.475(6) 1 calc R U P A 1
C2 C 0.2963(3) 0.4156(8) 0.4243(3) 0.087(2) Uani 0.475(6) 1 d D U P A 1
H2 H 0.267045 0.482096 0.418948 0.105 Uiso 0.475(6) 1 calc R U P A 1
C3 C 0.2815(4) 0.2862(9) 0.4303(3) 0.081(2) Uani 0.475(6) 1 d D U P A 1
H3 H 0.241176 0.264720 0.429677 0.098 Uiso 0.475(6) 1 calc R U P A 1
C4 C 0.3226(4) 0.1802(9) 0.4375(3) 0.069(2) Uani 0.475(6) 1 d D U P A 1
C5 C 0.3830(3) 0.2188(9) 0.4393(3) 0.064(2) Uani 0.475(6) 1 d D U P A 1
C6 C 0.3988(3) 0.3551(8) 0.4327(3) 0.0679(19) Uani 0.475(6) 1 d D U P A 1
C7 C 0.3081(4) 0.0473(10) 0.4442(4) 0.073(3) Uani 0.475(6) 1 d D U P A 1
H7 H 0.267932 0.024263 0.443636 0.087 Uiso 0.475(6) 1 calc R U P A 1
C8 C 0.3487(4) -0.0523(11) 0.4515(4) 0.066(2) Uani 0.475(6) 1 d D U P A 1
C9 C 0.4091(4) -0.0150(10) 0.4533(4) 0.067(2) Uani 0.475(6) 1 d D U P A 1
C10 C 0.4240(4) 0.1187(10) 0.4478(3) 0.062(2) Uani 0.475(6) 1 d D U P A 1
H10 H 0.464164 0.142561 0.449962 0.075 Uiso 0.475(6) 1 calc R U P A 1
C11 C 0.4525(4) -0.1179(11) 0.4609(4) 0.077(3) Uani 0.475(6) 1 d D U P A 1
C12 C 0.4361(4) -0.2436(10) 0.4697(3) 0.076(2) Uani 0.475(6) 1 d D U P A 1
H12 H 0.465170 -0.309655 0.476271 0.092 Uiso 0.475(6) 1 calc R U P A 1
C13 C 0.3761(4) -0.2790(10) 0.4694(4) 0.080(3) Uani 0.475(6) 1 d D U P A 1
H13 H 0.365299 -0.367657 0.475882 0.096 Uiso 0.475(6) 1 calc R U P A 1
C14 C 0.3346(4) -0.1860(11) 0.4598(4) 0.071(3) Uani 0.475(6) 1 d D U P A 1
H14 H 0.294748 -0.211694 0.458556 0.086 Uiso 0.475(6) 1 calc R U P A 1
N7 N 0.4831(3) 0.5009(8) 0.44676(17) 0.0672(17) Uani 0.475(6) 1 d D U P A 1
C85 C 0.4616(4) 0.3917(8) 0.4330(3) 0.070(2) Uani 0.475(6) 1 d D U P A 1
H85 H 0.486937 0.330368 0.422370 0.084 Uiso 0.475(6) 1 calc R U P A 1
C21 C 0.5123(3) -0.0847(10) 0.4529(3) 0.093(3) Uani 0.475(6) 1 d D U P A 1
H21 H 0.538265 -0.159196 0.455059 0.111 Uiso 0.475(6) 1 calc DR U P A 1
C1A C 0.3421(3) 0.4837(8) 0.4026(2) 0.088(2) Uani 0.525(6) 1 d D U P A 2
H1A H 0.351155 0.571153 0.394195 0.106 Uiso 0.525(6) 1 calc R U P A 2
C2A C 0.2821(3) 0.4413(9) 0.4006(3) 0.100(2) Uani 0.525(6) 1 d D U P A 2
H2A H 0.251708 0.499400 0.390843 0.120 Uiso 0.525(6) 1 calc R U P A 2
C3A C 0.2701(3) 0.3177(9) 0.4128(3) 0.093(2) Uani 0.525(6) 1 d D U P A 2
H3A H 0.230424 0.291147 0.412493 0.111 Uiso 0.525(6) 1 calc R U P A 2
C4A C 0.3146(3) 0.2239(10) 0.4263(3) 0.077(2) Uani 0.525(6) 1 d D U P A 2
C5A C 0.3745(3) 0.2676(9) 0.4277(2) 0.071(2) Uani 0.525(6) 1 d D U P A 2
C6A C 0.3863(3) 0.4014(8) 0.4164(2) 0.0739(18) Uani 0.525(6) 1 d D U P A 2
C7A C 0.3025(4) 0.0938(11) 0.4363(4) 0.081(3) Uani 0.525(6) 1 d D U P A 2
H7A H 0.262782 0.066988 0.435586 0.097 Uiso 0.525(6) 1 calc R U P A 2
C8A C 0.3446(3) 0.0009(11) 0.4473(3) 0.071(2) Uani 0.525(6) 1 d D U P A 2
C9A C 0.4054(3) 0.0385(10) 0.4480(3) 0.069(2) Uani 0.525(6) 1 d D U P A 2
C10A C 0.4167(3) 0.1714(10) 0.4386(2) 0.065(2) Uani 0.525(6) 1 d D U P A 2
H10A H 0.456373 0.198567 0.439611 0.079 Uiso 0.525(6) 1 calc R U P A 2
C11A C 0.4477(4) -0.0633(11) 0.4591(4) 0.083(2) Uani 0.525(6) 1 d D U P A 2
C12A C 0.4282(4) -0.1847(10) 0.4707(3) 0.084(2) Uani 0.525(6) 1 d D U P A 2
H12A H 0.456576 -0.249103 0.479741 0.101 Uiso 0.525(6) 1 calc R U P A 2
C13A C 0.3689(4) -0.2212(10) 0.4701(3) 0.083(3) Uani 0.525(6) 1 d D U P A 2
H13A H 0.357686 -0.307103 0.478549 0.100 Uiso 0.525(6) 1 calc R U P A 2
C14A C 0.3287(4) -0.1305(11) 0.4573(3) 0.076(2) Uani 0.525(6) 1 d D U P A 2
H14A H 0.288647 -0.155354 0.454847 0.092 Uiso 0.525(6) 1 calc R U P A 2
N7A N 0.4873(3) 0.4237(8) 0.44181(19) 0.0661(18) Uani 0.525(6) 1 d D U P A 2
C85A C 0.4455(2) 0.4605(8) 0.41831(17) 0.0699(17) Uani 0.525(6) 1 d D U P A 2
H85A H 0.452902 0.529326 0.401222 0.084 Uiso 0.525(6) 1 calc R U P A 2
C21A C 0.5125(4) -0.0602(10) 0.4619(3) 0.091(3) Uani 0.525(6) 1 d D U P A 2
H21A H 0.535064 -0.122307 0.477140 0.109 Uiso 0.525(6) 1 calc R U P A 2
C15 C 0.59830(14) 0.0320(4) 0.44189(9) 0.0790(9) Uani 1 1 d . U . . .
C16 C 0.62009(14) 0.1464(4) 0.42596(9) 0.0820(9) Uani 1 1 d . U . . .
H16 H 0.594163 0.216942 0.417749 0.098 Uiso 1 1 calc R U . . .
C17 C 0.67891(14) 0.1589(3) 0.42190(8) 0.0736(8) Uani 1 1 d . U . . .
H17 H 0.692931 0.237596 0.410771 0.088 Uiso 1 1 calc R U . . .
C18 C 0.71749(12) 0.0584(3) 0.43382(8) 0.0653(7) Uani 1 1 d . U . . .
C19 C 0.69570(14) -0.0533(3) 0.45087(10) 0.0821(9) Uani 1 1 d . U . . .
H19 H 0.721829 -0.122296 0.459941 0.098 Uiso 1 1 calc R U . . .
C20 C 0.63783(14) -0.0664(4) 0.45491(11) 0.0860(10) Uani 1 1 d . U . . .
H20 H 0.624271 -0.143913 0.466805 0.103 Uiso 1 1 calc DR U . . .
C22 C 0.81917(12) 0.0478(3) 0.46032(8) 0.0626(7) Uani 1 1 d . U . . .
C23 C 0.87369(13) -0.0090(3) 0.45647(9) 0.0693(8) Uani 1 1 d . U . . .
H23 H 0.883161 -0.038647 0.432955 0.083 Uiso 1 1 calc R U . . .
C24 C 0.91379(13) -0.0222(3) 0.48670(9) 0.0712(8) Uani 1 1 d . U . . .
H24 H 0.950731 -0.061494 0.483796 0.085 Uiso 1 1 calc R U . . .
C25 C 0.90138(12) 0.0204(3) 0.52114(9) 0.0678(7) Uani 1 1 d . U . . .
C26 C 0.84570(13) 0.0696(3) 0.52538(9) 0.0750(8) Uani 1 1 d . U . . .
H26 H 0.835302 0.093099 0.549179 0.090 Uiso 1 1 calc R U . . .
C27 C 0.80559(13) 0.0841(3) 0.49497(8) 0.0719(8) Uani 1 1 d . U . . .
H27 H 0.768039 0.119771 0.498039 0.086 Uiso 1 1 calc R U . . .
C28 C 0.79679(12) 0.1233(3) 0.39630(8) 0.0653(7) Uani 1 1 d . U . . .
C29 C 0.84267(15) 0.2170(3) 0.39816(9) 0.0753(8) Uani 1 1 d . U . . .
H29 H 0.861715 0.241561 0.421449 0.090 Uiso 1 1 calc R U . . .
C30 C 0.86035(15) 0.2736(3) 0.36644(9) 0.0771(8) Uani 1 1 d . U . . .
H30 H 0.890945 0.338257 0.368010 0.093 Uiso 1 1 calc R U . . .
C31 C 0.83359(13) 0.2365(3) 0.33230(9) 0.0700(8) Uani 1 1 d . U . . .
C32 C 0.78868(13) 0.1420(3) 0.33059(9) 0.0709(8) Uani 1 1 d . U . . .
H32 H 0.770201 0.115217 0.307332 0.085 Uiso 1 1 calc R U . . .
C33 C 0.77070(12) 0.0866(3) 0.36280(8) 0.0689(7) Uani 1 1 d . U . . .
H33 H 0.739914 0.022472 0.361335 0.083 Uiso 1 1 calc R U . . .
C34 C 0.94999(14) 0.1181(4) 0.57164(9) 0.0774(8) Uani 1 1 d . U . . .
H34 H 0.925345 0.192633 0.564902 0.093 Uiso 1 1 calc R U . . .
C35 C 0.99092(13) 0.1313(4) 0.60483(9) 0.0783(9) Uani 1 1 d . U . . .
C36 C 1.02468(15) 0.0249(4) 0.61728(10) 0.0871(10) Uani 1 1 d . U . . .
H36 H 1.022296 -0.057710 0.604056 0.105 Uiso 1 1 calc R U . . .
C37 C 1.06296(17) 0.0363(5) 0.64946(12) 0.1032(12) Uani 1 1 d . U . . .
H37 H 1.086797 -0.038307 0.657345 0.124 Uiso 1 1 calc R U . . .
C38 C 1.06653(17) 0.1498(5) 0.66918(12) 0.1057(12) Uani 1 1 d . U . . .
H38 H 1.091863 0.153396 0.691282 0.127 Uiso 1 1 calc R U . . .
C39 C 1.03298(14) 0.2659(4) 0.65768(10) 0.0891(10) Uani 1 1 d . U . . .
C40 C 0.99461(14) 0.2570(4) 0.62442(10) 0.0816(9) Uani 1 1 d . U . . .
C41 C 0.96361(14) 0.3729(4) 0.61194(10) 0.0811(9) Uani 1 1 d . U . . .
H41 H 0.939519 0.368222 0.589348 0.097 Uiso 1 1 calc R U . . .
C42 C 0.96668(14) 0.4931(4) 0.63111(10) 0.0827(9) Uani 1 1 d . U . . .
C43 C 1.00442(15) 0.4993(4) 0.66525(11) 0.0912(10) Uani 1 1 d . U . . .
C44 C 1.03587(15) 0.3871(4) 0.67670(11) 0.0942(11) Uani 1 1 d . U . . .
H44 H 1.060987 0.392729 0.698864 0.113 Uiso 1 1 calc R U . . .
C45 C 1.00740(18) 0.6218(5) 0.68523(13) 0.1049(12) Uani 1 1 d . U . . .
H45 H 1.030390 0.625628 0.708254 0.126 Uiso 1 1 calc R U . . .
C46 C 0.97879(19) 0.7324(5) 0.67268(14) 0.1130(14) Uani 1 1 d . U . . .
H46 H 0.982671 0.813767 0.686428 0.136 Uiso 1 1 calc R U . . .
C47 C 0.94318(18) 0.7288(4) 0.63938(13) 0.1053(12) Uani 1 1 d . U . . .
H47 H 0.923568 0.808574 0.630807 0.126 Uiso 1 1 calc R U . . .
C48 C 0.93577(15) 0.6130(4) 0.61874(11) 0.0873(10) Uani 1 1 d . U . . .
C49 C 0.89611(15) 0.6233(4) 0.58512(11) 0.0891(10) Uani 1 1 d . U . . .
H49 H 0.882368 0.710404 0.577848 0.107 Uiso 1 1 calc R U . . .
C50 C 0.84055(13) 0.5474(3) 0.53242(9) 0.0729(8) Uani 1 1 d . U . . .
C51 C 0.84311(13) 0.6607(3) 0.51044(10) 0.0766(8) Uani 1 1 d . U . . .
H51 H 0.872003 0.727362 0.516599 0.092 Uiso 1 1 calc R U . . .
C52 C 0.80430(13) 0.6776(3) 0.47980(9) 0.0723(8) Uani 1 1 d . U . . .
H52 H 0.806952 0.755421 0.464859 0.087 Uiso 1 1 calc R U . . .
C53 C 0.76104(12) 0.5820(3) 0.47032(8) 0.0641(7) Uani 1 1 d . U . . .
C54 C 0.76027(13) 0.4649(3) 0.49140(9) 0.0705(8) Uani 1 1 d . U . . .
H54 H 0.732341 0.396605 0.484772 0.085 Uiso 1 1 calc R U . . .
C55 C 0.79968(14) 0.4480(3) 0.52168(10) 0.0762(8) Uani 1 1 d . U . . .
H55 H 0.799104 0.367064 0.535573 0.091 Uiso 1 1 calc R U . . .
C57 C 0.74341(13) 0.6333(3) 0.40476(8) 0.0671(7) Uani 1 1 d . U . . .
C58 C 0.79460(15) 0.5722(4) 0.39629(10) 0.0906(11) Uani 1 1 d . U . . .
H58 H 0.815919 0.516580 0.414003 0.109 Uiso 1 1 calc R U . . .
C59 C 0.81465(17) 0.5918(4) 0.36228(10) 0.0950(11) Uani 1 1 d . U . . .
H59 H 0.850204 0.550717 0.356968 0.114 Uiso 1 1 calc R U . . .
C60 C 0.78470(14) 0.6685(3) 0.33623(9) 0.0750(8) Uani 1 1 d . U . . .
C61 C 0.73398(14) 0.7339(3) 0.34491(8) 0.0719(8) Uani 1 1 d . U . . .
H61 H 0.713129 0.789986 0.327104 0.086 Uiso 1 1 calc R U . . .
C62 C 0.71391(13) 0.7175(3) 0.37939(8) 0.0683(7) Uani 1 1 d . U . . .
H62 H 0.680021 0.764051 0.385454 0.082 Uiso 1 1 calc R U . . .
C63 C 0.66104(12) 0.5699(3) 0.43967(8) 0.0626(7) Uani 1 1 d . U . . .
C64 C 0.62734(13) 0.5261(3) 0.40873(9) 0.0721(8) Uani 1 1 d . U . . .
H64 H 0.644785 0.517804 0.386202 0.087 Uiso 1 1 calc R U . . .
C65 C 0.56955(13) 0.4940(3) 0.40934(9) 0.0715(8) Uani 1 1 d . U . . .
H65 H 0.547532 0.466137 0.387300 0.086 Uiso 1 1 calc R U . . .
C66 C 0.54306(14) 0.5019(4) 0.44172(9) 0.0820(9) Uani 1 1 d . U . . .
C67 C 0.57633(15) 0.5466(5) 0.47253(10) 0.1104(15) Uani 1 1 d . U . . .
H67 H 0.558795 0.553303 0.495053 0.133 Uiso 1 1 calc R U . . .
C68 C 0.63445(13) 0.5822(4) 0.47211(8) 0.0811(9) Uani 1 1 d . U . . .
H68 H 0.655881 0.614792 0.493851 0.097 Uiso 1 1 calc R U . . .
C69 C 0.79259(14) 0.7534(3) 0.27726(9) 0.0760(8) Uani 1 1 d . U . . .
H69 H 0.766393 0.822694 0.282915 0.091 Uiso 1 1 calc R U . . .
C70 C 0.81522(13) 0.7534(3) 0.24057(8) 0.0676(7) Uani 1 1 d . U . . .
C71 C 0.80626(15) 0.8706(3) 0.22086(9) 0.0757(8) Uani 1 1 d . U . . .
H71 H 0.784866 0.941431 0.230874 0.091 Uiso 1 1 calc R U . . .
C72 C 0.82774(15) 0.8893(4) 0.18631(9) 0.0783(9) Uani 1 1 d . U . . .
H72 H 0.820516 0.971451 0.173280 0.094 Uiso 1 1 calc R U . . .
C73 C 0.85836(15) 0.7912(3) 0.17181(8) 0.0756(8) Uani 1 1 d . U . . .
H73 H 0.874869 0.806954 0.149248 0.091 Uiso 1 1 calc R U . . .
C74 C 0.86671(13) 0.6637(3) 0.18954(8) 0.0689(8) Uani 1 1 d . U . . .
C75 C 0.84478(12) 0.6416(3) 0.22476(7) 0.0635(7) Uani 1 1 d . U . . .
C76 C 0.85134(12) 0.5134(3) 0.24068(8) 0.0641(7) Uani 1 1 d . U . . .
H76 H 0.837297 0.498521 0.264051 0.077 Uiso 1 1 calc R U . . .
C77 C 0.87754(12) 0.4072(3) 0.22366(7) 0.0642(7) Uani 1 1 d . U . . .
C78 C 0.89952(13) 0.4303(3) 0.18838(8) 0.0716(8) Uani 1 1 d . U . . .
C79 C 0.92579(15) 0.3235(4) 0.17014(9) 0.0829(9) Uani 1 1 d . U . . .
H79 H 0.941072 0.340533 0.147248 0.099 Uiso 1 1 calc R U . . .
C80 C 0.92961(16) 0.1983(4) 0.18451(9) 0.0860(9) Uani 1 1 d . U . . .
H80 H 0.947140 0.127717 0.171808 0.103 Uiso 1 1 calc R U . . .
C81 C 0.90713(15) 0.1732(4) 0.21884(9) 0.0804(9) Uani 1 1 d . U . . .
H81 H 0.909517 0.084483 0.228679 0.097 Uiso 1 1 calc R U . . .
C82 C 0.88197(13) 0.2729(3) 0.23842(8) 0.0682(7) Uani 1 1 d . U . . .
C83 C 0.86167(13) 0.2272(3) 0.27351(8) 0.0700(8) Uani 1 1 d . U . . .
H83 H 0.855447 0.133148 0.276118 0.084 Uiso 1 1 calc R U . . .
C84 C 0.89395(14) 0.5577(3) 0.17305(8) 0.0728(8) Uani 1 1 d . U . . .
H84 H 0.909483 0.573509 0.150170 0.087 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 0.0181 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'
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
C49 N1 C50 119.1(3) . . ?
C34 N2 C25 115.8(3) . . ?
C21A N3 C15 121.8(5) . . ?
C21 N3 C15 119.1(5) . . ?
C83 N5 C31 118.0(3) . . ?
C69 N6 C60 122.0(3) . . ?
C53 N92 C63 120.6(2) . . ?
C53 N92 C57 118.3(2) . . ?
C63 N92 C57 119.9(2) . . ?
C22 N93 C18 119.3(2) . . ?
C22 N93 C28 119.8(2) . . ?
C18 N93 C28 119.4(2) . . ?
C6 C1 C2 120.3(7) . . ?
C3 C2 C1 118.8(8) . . ?
C2 C3 C4 123.9(7) . . ?
C7 C4 C3 124.5(7) . . ?
C7 C4 C5 119.6(8) . . ?
C3 C4 C5 115.8(8) . . ?
C10 C5 C6 122.5(6) . . ?
C10 C5 C4 117.1(7) . . ?
C6 C5 C4 120.4(8) . . ?
C1 C6 C5 120.7(6) . . ?
C1 C6 C85 119.8(7) . . ?
C5 C6 C85 119.5(7) . . ?
C8 C7 C4 123.2(7) . . ?
C7 C8 C14 123.8(7) . . ?
C7 C8 C9 117.7(8) . . ?
C14 C8 C9 118.4(8) . . ?
C10 C9 C8 119.4(8) . . ?
C10 C9 C11 121.9(7) . . ?
C8 C9 C11 118.6(8) . . ?
C5 C10 C9 123.0(7) . . ?
C12 C11 C9 119.8(7) . . ?
C12 C11 C21 122.8(8) . . ?
C9 C11 C21 116.7(8) . . ?
C11 C12 C13 121.2(8) . . ?
C14 C13 C12 119.7(8) . . ?
C13 C14 C8 122.0(7) . . ?
C85 N7 C66 107.7(6) . . ?
N7 C85 C6 123.5(7) . . ?
N3 C21 C11 132.6(9) . . ?
C6A C1A C2A 121.6(7) . . ?
C3A C2A C1A 118.4(7) . . ?
C2A C3A C4A 123.0(7) . . ?
C7A C4A C3A 123.0(6) . . ?
C7A C4A C5A 119.2(8) . . ?
C3A C4A C5A 117.8(8) . . ?
C10A C5A C6A 125.0(6) . . ?
C10A C5A C4A 116.3(8) . . ?
C6A C5A C4A 118.6(8) . . ?
C1A C6A C5A 120.5(6) . . ?
C1A C6A C85A 115.6(7) . . ?
C5A C6A C85A 123.8(7) . . ?
C8A C7A C4A 123.6(7) . . ?
C7A C8A C14A 120.2(7) . . ?
C7A C8A C9A 119.3(8) . . ?
C14A C8A C9A 120.5(8) . . ?
C10A C9A C11A 126.8(6) . . ?
C10A C9A C8A 116.2(8) . . ?
C11A C9A C8A 117.0(8) . . ?
C9A C10A C5A 125.3(6) . . ?
C12A C11A C9A 118.3(6) . . ?
C12A C11A C21A 110.7(8) . . ?
C9A C11A C21A 130.9(8) . . ?
C11A C12A C13A 124.5(8) . . ?
C14A C13A C12A 117.9(8) . . ?
C13A C14A C8A 121.4(7) . . ?
C85A N7A C66 116.2(6) . . ?
N7A C85A C6A 123.4(7) . . ?
N3 C21A C11A 117.8(9) . . ?
C20 C15 C16 117.8(3) . . ?
C20 C15 N3 126.3(3) . . ?
C16 C15 N3 115.9(3) . . ?
C17 C16 C15 120.9(3) . . ?
C18 C17 C16 120.7(3) . . ?
C17 C18 C19 118.1(3) . . ?
C17 C18 N93 122.1(3) . . ?
C19 C18 N93 119.9(3) . . ?
C20 C19 C18 121.5(3) . . ?
C19 C20 C15 120.9(3) . . ?
C27 C22 C23 118.8(3) . . ?
C27 C22 N93 120.3(3) . . ?
C23 C22 N93 120.9(3) . . ?
C24 C23 C22 120.1(3) . . ?
C23 C24 C25 121.3(3) . . ?
C24 C25 C26 118.6(3) . . ?
C24 C25 N2 120.0(3) . . ?
C26 C25 N2 121.4(3) . . ?
C27 C26 C25 120.0(3) . . ?
C22 C27 C26 121.1(3) . . ?
C33 C28 C29 119.3(3) . . ?
C33 C28 N93 120.8(3) . . ?
C29 C28 N93 120.0(3) . . ?
C30 C29 C28 120.6(3) . . ?
C29 C30 C31 120.1(3) . . ?
C30 C31 C32 119.0(3) . . ?
C30 C31 N5 118.6(3) . . ?
C32 C31 N5 122.4(3) . . ?
C31 C32 C33 120.4(3) . . ?
C28 C33 C32 120.6(3) . . ?
N2 C34 C35 124.5(3) . . ?
C36 C35 C40 120.1(3) . . ?
C36 C35 C34 120.5(3) . . ?
C40 C35 C34 119.4(3) . . ?
C35 C36 C37 120.6(4) . . ?
C38 C37 C36 121.3(4) . . ?
C37 C38 C39 121.2(4) . . ?
C44 C39 C38 123.6(4) . . ?
C44 C39 C40 118.3(3) . . ?
C38 C39 C40 118.1(4) . . ?
C41 C40 C39 118.4(4) . . ?
C41 C40 C35 123.0(3) . . ?
C39 C40 C35 118.5(3) . . ?
C42 C41 C40 122.9(3) . . ?
C41 C42 C48 123.8(3) . . ?
C41 C42 C43 118.0(3) . . ?
C48 C42 C43 118.2(3) . . ?
C44 C43 C45 122.8(4) . . ?
C44 C43 C42 118.9(4) . . ?
C45 C43 C42 118.3(4) . . ?
C43 C44 C39 123.5(4) . . ?
C46 C45 C43 122.0(4) . . ?
C45 C46 C47 120.3(4) . . ?
C48 C47 C46 121.9(4) . . ?
C47 C48 C42 119.2(4) . . ?
C47 C48 C49 115.9(4) . . ?
C42 C48 C49 124.9(3) . . ?
N1 C49 C48 124.9(3) . . ?
C51 C50 C55 118.4(3) . . ?
C51 C50 N1 124.2(3) . . ?
C55 C50 N1 117.4(3) . . ?
C52 C51 C50 120.7(3) . . ?
C51 C52 C53 120.9(3) . . ?
C54 C53 C52 118.4(3) . . ?
C54 C53 N92 121.9(3) . . ?
C52 C53 N92 119.6(3) . . ?
C55 C54 C53 120.3(3) . . ?
C54 C55 C50 121.2(3) . . ?
C62 C57 C58 119.5(3) . . ?
C62 C57 N92 121.1(3) . . ?
C58 C57 N92 119.4(3) . . ?
C59 C58 C57 120.1(3) . . ?
C60 C59 C58 121.3(3) . . ?
C59 C60 C61 119.0(3) . . ?
C59 C60 N6 115.3(3) . . ?
C61 C60 N6 125.6(3) . . ?
C62 C61 C60 120.4(3) . . ?
C57 C62 C61 119.6(3) . . ?
C64 C63 C68 117.8(3) . . ?
C64 C63 N92 122.1(2) . . ?
C68 C63 N92 120.1(3) . . ?
C65 C64 C63 122.2(3) . . ?
C64 C65 C66 120.5(3) . . ?
C67 C66 C65 117.4(3) . . ?
C67 C66 N7 112.0(4) . . ?
C65 C66 N7 128.8(4) . . ?
C67 C66 N7A 125.3(4) . . ?
C65 C66 N7A 114.7(4) . . ?
C66 C67 C68 122.7(3) . . ?
C67 C68 C63 119.3(3) . . ?
N6 C69 C70 122.6(3) . . ?
C71 C70 C75 119.6(3) . . ?
C71 C70 C69 115.1(3) . . ?
C75 C70 C69 125.3(3) . . ?
C70 C71 C72 122.1(3) . . ?
C73 C72 C71 119.9(3) . . ?
C72 C73 C74 121.4(3) . . ?
C84 C74 C73 121.5(3) . . ?
C84 C74 C75 118.7(3) . . ?
C73 C74 C75 119.7(3) . . ?
C76 C75 C74 118.3(3) . . ?
C76 C75 C70 124.6(2) . . ?
C74 C75 C70 117.1(3) . . ?
C77 C76 C75 122.6(3) . . ?
C76 C77 C82 123.7(3) . . ?
C76 C77 C78 118.6(3) . . ?
C82 C77 C78 117.6(3) . . ?
C84 C78 C79 121.5(3) . . ?
C84 C78 C77 118.6(3) . . ?
C79 C78 C77 119.9(3) . . ?
C80 C79 C78 121.5(3) . . ?
C79 C80 C81 119.2(3) . . ?
C82 C81 C80 122.3(3) . . ?
C81 C82 C77 119.4(3) . . ?
C81 C82 C83 114.2(3) . . ?
C77 C82 C83 126.4(3) . . ?
N5 C83 C82 126.2(3) . . ?
C78 C84 C74 123.1(3) . . ?
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
N1 C49 1.286(4) . ?
N1 C50 1.417(4) . ?
N2 C34 1.262(4) . ?
N2 C25 1.427(4) . ?
N3 C21A 1.270(8) . ?
N3 C21 1.315(8) . ?
N3 C15 1.422(4) . ?
N5 C83 1.249(4) . ?
N5 C31 1.428(4) . ?
N6 C69 1.238(4) . ?
N6 C60 1.424(4) . ?
N92 C53 1.419(4) . ?
N92 C63 1.420(4) . ?
N92 C57 1.422(4) . ?
N93 C22 1.412(4) . ?
N93 C18 1.426(4) . ?
N93 C28 1.429(4) . ?
C1 C6 1.350(10) . ?
C1 C2 1.448(8) . ?
C2 C3 1.351(10) . ?
C3 C4 1.424(10) . ?
C4 C7 1.388(10) . ?
C4 C5 1.437(8) . ?
C5 C10 1.385(10) . ?
C5 C6 1.427(9) . ?
C6 C85 1.488(8) . ?
C7 C8 1.370(10) . ?
C8 C14 1.404(10) . ?
C8 C9 1.433(8) . ?
C9 C10 1.390(10) . ?
C9 C11 1.438(10) . ?
C11 C12 1.351(10) . ?
C11 C21 1.470(8) . ?
C12 C13 1.424(8) . ?
C13 C14 1.351(10) . ?
N7 C85 1.275(7) . ?
N7 C66 1.409(7) . ?
C1A C6A 1.363(9) . ?
C1A C2A 1.439(8) . ?
C2A C3A 1.341(10) . ?
C3A C4A 1.436(10) . ?
C4A C7A 1.377(10) . ?
C4A C5A 1.442(7) . ?
C5A C10A 1.393(9) . ?
C5A C6A 1.425(9) . ?
C6A C85A 1.478(7) . ?
C7A C8A 1.370(10) . ?
C8A C14A 1.412(9) . ?
C8A C9A 1.446(8) . ?
C9A C10A 1.393(10) . ?
C9A C11A 1.435(10) . ?
C11A C12A 1.366(10) . ?
C11A C21A 1.486(8) . ?
C12A C13A 1.412(8) . ?
C13A C14A 1.343(10) . ?
N7A C85A 1.280(7) . ?
N7A C66 1.499(8) . ?
C15 C20 1.388(5) . ?
C15 C16 1.389(5) . ?
C16 C17 1.381(4) . ?
C17 C18 1.378(4) . ?
C18 C19 1.387(4) . ?
C19 C20 1.360(4) . ?
C22 C27 1.377(4) . ?
C22 C23 1.395(4) . ?
C23 C24 1.376(4) . ?
C24 C25 1.379(4) . ?
C25 C26 1.393(4) . ?
C26 C27 1.382(4) . ?
C28 C33 1.359(4) . ?
C28 C29 1.403(4) . ?
C29 C30 1.380(4) . ?
C30 C31 1.386(4) . ?
C31 C32 1.392(4) . ?
C32 C33 1.393(4) . ?
C34 C35 1.468(5) . ?
C35 C36 1.363(5) . ?
C35 C40 1.436(5) . ?
C36 C37 1.404(5) . ?
C37 C38 1.334(6) . ?
C38 C39 1.428(6) . ?
C39 C44 1.386(5) . ?
C39 C40 1.434(5) . ?
C40 C41 1.406(5) . ?
C41 C42 1.381(5) . ?
C42 C48 1.437(5) . ?
C42 C43 1.451(5) . ?
C43 C44 1.372(5) . ?
C43 C45 1.415(6) . ?
C45 C46 1.338(6) . ?
C46 C47 1.400(6) . ?
C47 C48 1.375(5) . ?
C48 C49 1.462(5) . ?
C50 C51 1.385(4) . ?
C50 C55 1.394(4) . ?
C51 C52 1.374(5) . ?
C52 C53 1.395(4) . ?
C53 C54 1.393(4) . ?
C54 C55 1.372(4) . ?
C57 C62 1.378(4) . ?
C57 C58 1.385(4) . ?
C58 C59 1.375(5) . ?
C59 C60 1.354(5) . ?
C60 C61 1.397(4) . ?
C61 C62 1.388(4) . ?
C63 C64 1.378(4) . ?
C63 C68 1.386(4) . ?
C64 C65 1.370(4) . ?
C65 C66 1.380(4) . ?
C66 C67 1.372(5) . ?
C67 C68 1.385(5) . ?
C69 C70 1.479(4) . ?
C70 C71 1.373(4) . ?
C70 C75 1.448(4) . ?
C71 C72 1.407(4) . ?
C72 C73 1.339(5) . ?
C73 C74 1.426(4) . ?
C74 C84 1.389(4) . ?
C74 C75 1.439(4) . ?
C75 C76 1.401(4) . ?
C76 C77 1.389(4) . ?
C77 C82 1.437(4) . ?
C77 C78 1.443(4) . ?
C78 C84 1.383(4) . ?
C78 C79 1.416(5) . ?
C79 C80 1.348(5) . ?
C80 C81 1.419(5) . ?
C81 C82 1.378(4) . ?
C82 C83 1.473(4) . ?
