#------------------------------------------------------------------------------
#$Date: 2025-07-06 15:59:24 +0300 (Sun, 06 Jul 2025) $
#$Revision: 300429 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/46/7134617.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_7134617
loop_
_publ_author_name
'Upadhyay, Manoj'
'Deka, Raktim'
'Ray, Debdas'
_publ_section_title
;
 Charge transfer alteration and white light emission in photochromic
 triphenylamine-norbornadiene-triazine switch
;
_journal_issue                   53
_journal_name_full               'Chemical Communications'
_journal_page_first              9674
_journal_page_last               9677
_journal_paper_doi               10.1039/D5CC01970B
_journal_volume                  61
_journal_year                    2025
_chemical_formula_moiety         'C46 H34 N4'
_chemical_formula_sum            'C46 H35 N4'
_chemical_formula_weight         643.78
_chemical_name_common            TPNTZ
_chemical_name_systematic
4-(3-(4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl)bicyclo[2.2.1]hepta-2,5-dien-2-yl)-N,N-diphenylaniline
_chemical_properties_physical    Light-sensitive,Photo-sensitive
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2024-10-01
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2025-04-07 deposited with the CCDC.	2025-05-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.885(5)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   34.526(6)
_cell_length_b                   6.0518(11)
_cell_length_c                   34.924(7)
_cell_measurement_reflns_used    6826
_cell_measurement_temperature    277.00
_cell_measurement_theta_max      27.035
_cell_measurement_theta_min      2.334
_cell_volume                     7293(2)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      277.0
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0825
_diffrn_reflns_av_unetI/netI     0.0566
_diffrn_reflns_Laue_measured_fraction_full 0.965
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            41756
_diffrn_reflns_point_group_measured_fraction_full 0.965
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.183
_diffrn_reflns_theta_min         2.334
_exptl_absorpt_coefficient_mu    0.069
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.4852
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1593 before and 0.0859 after correction.
The Ratio of minimum to maximum transmission is 0.6508.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            YELLOW
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.173
_exptl_crystal_description       block
_exptl_crystal_F_000             2712
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.340
_refine_diff_density_min         -0.199
_refine_diff_density_rms         0.043
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.943
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     453
_refine_ls_number_reflns         7801
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.943
_refine_ls_R_factor_all          0.1752
_refine_ls_R_factor_gt           0.0888
_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)+(0.1774P)²+9.9200P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2543
_refine_ls_wR_factor_ref         0.3663
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3225
_reflns_number_total             7801
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5cc01970b2.cif
_cod_data_source_block           tpntz
_cod_depositor_comments          'Adding full bibliography for 7134617.cif.'
_cod_database_code               7134617
_shelx_shelxl_version_number     2018/3
_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_max   0.989
_shelx_estimated_absorpt_t_min   0.986
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 C3(H3), C6(H6)
2.b Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B)
2.c Aromatic/amide H refined with riding coordinates:
 C28(H28), C46(H46), C30(H30), C40(H40), C27(H27), C42(H42), C31(H31),
 C39(H39), C13(H13), C12(H12), C36(H36), C21(H21), C25(H25), C45(H45), C38(H38),
  C44(H44), C43(H43), C24(H24), C9(H9), C37(H37), C10(H10), C23(H23), C22(H22),
 C19(H19), C15(H15), C4(H4), C17(H17), C5(H5), C16(H16), C18(H18)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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
N4 N 0.30981(10) 0.2455(7) 0.46847(9) 0.0807(11) Uani 1 1 d . . . . .
N3 N 0.28321(10) 0.5035(7) 0.42347(10) 0.0819(11) Uani 1 1 d . . . . .
N2 N 0.34708(10) 0.5506(7) 0.44951(10) 0.0839(11) Uani 1 1 d . . . . .
N1 N 0.36433(11) -0.2684(8) 0.70929(10) 0.0979(13) Uani 1 1 d . . . . .
C29 C 0.37468(12) 0.2991(9) 0.49563(11) 0.0807(13) Uani 1 1 d . . . . .
C34 C 0.28113(12) 0.3199(8) 0.44510(11) 0.0767(12) Uani 1 1 d . . . . .
C32 C 0.34207(12) 0.3693(8) 0.47007(11) 0.0778(12) Uani 1 1 d . . . . .
C33 C 0.31736(13) 0.6130(8) 0.42668(12) 0.0801(12) Uani 1 1 d . . . . .
C41 C 0.24458(12) 0.1885(8) 0.44159(12) 0.0792(13) Uani 1 1 d . . . . .
C35 C 0.32213(12) 0.8094(8) 0.40191(11) 0.0806(12) Uani 1 1 d . . . . .
C28 C 0.40619(13) 0.4356(9) 0.50206(13) 0.0892(14) Uani 1 1 d . . . . .
H28 H 0.406685 0.573550 0.490359 0.107 Uiso 1 1 calc R . . . .
C46 C 0.24141(14) -0.0075(9) 0.46026(12) 0.0884(14) Uani 1 1 d . . . . .
H46 H 0.261504 -0.055306 0.476613 0.106 Uiso 1 1 calc R . . . .
C30 C 0.37478(13) 0.0911(9) 0.51299(12) 0.0896(14) Uani 1 1 d . . . . .
H30 H 0.354109 -0.005043 0.508538 0.107 Uiso 1 1 calc R . . . .
C40 C 0.29180(14) 0.8917(9) 0.37944(12) 0.0885(14) Uani 1 1 d . . . . .
H40 H 0.267635 0.824347 0.380369 0.106 Uiso 1 1 calc R . . . .
C20 C 0.32716(14) -0.1663(9) 0.71035(13) 0.0892(14) Uani 1 1 d . . . . .
C11 C 0.39016(13) -0.2113(9) 0.68034(12) 0.0875(14) Uani 1 1 d . . . . .
C27 C 0.43695(14) 0.3709(10) 0.52552(13) 0.0988(16) Uani 1 1 d . . . . .
H27 H 0.457815 0.466166 0.529598 0.119 Uiso 1 1 calc R . . . .
C26 C 0.43725(13) 0.1658(11) 0.54315(13) 0.0968(16) Uani 1 1 d . . . . .
C42 C 0.21376(13) 0.2615(10) 0.41863(13) 0.0961(15) Uani 1 1 d . . . . .
H42 H 0.215151 0.398275 0.406616 0.115 Uiso 1 1 calc R . . . .
C31 C 0.40562(13) 0.0282(10) 0.53681(13) 0.0922(14) Uani 1 1 d . . . . .
H31 H 0.405117 -0.108933 0.548795 0.111 Uiso 1 1 calc R . . . .
C39 C 0.29629(17) 1.0673(9) 0.35616(14) 0.0983(15) Uani 1 1 d . . . . .
H39 H 0.275512 1.117331 0.340906 0.118 Uiso 1 1 calc R . . . .
C8 C 0.44422(14) -0.1069(11) 0.62439(13) 0.1000(17) Uani 1 1 d . . . . .
C13 C 0.41474(14) 0.0413(10) 0.63384(13) 0.0990(16) Uani 1 1 d . . . . .
H13 H 0.412987 0.176943 0.621384 0.119 Uiso 1 1 calc R . . . .
C12 C 0.38837(14) -0.0104(10) 0.66123(13) 0.0950(15) Uani 1 1 d . . . . .
H12 H 0.369126 0.090736 0.666982 0.114 Uiso 1 1 calc R . . . .
C36 C 0.35772(14) 0.9132(10) 0.40104(14) 0.0991(16) Uani 1 1 d . . . . .
H36 H 0.378502 0.861534 0.416108 0.119 Uiso 1 1 calc R . . . .
C21 C 0.31410(17) -0.0805(9) 0.74391(13) 0.1028(16) Uani 1 1 d . . . . .
H21 H 0.329471 -0.088935 0.766230 0.123 Uiso 1 1 calc R . . . .
C25 C 0.30328(15) -0.1534(9) 0.67745(14) 0.0987(15) Uani 1 1 d . . . . .
H25 H 0.311151 -0.215536 0.654619 0.118 Uiso 1 1 calc R . . . .
C45 C 0.20844(15) -0.1371(10) 0.45513(15) 0.0998(15) Uani 1 1 d . . . . .
H45 H 0.206889 -0.272469 0.467597 0.120 Uiso 1 1 calc R . . . .
C38 C 0.33134(18) 1.1714(10) 0.35499(15) 0.1072(17) Uani 1 1 d . . . . .
H38 H 0.334468 1.293123 0.339133 0.129 Uiso 1 1 calc R . . . .
C44 C 0.17825(15) -0.0672(11) 0.43190(16) 0.1064(17) Uani 1 1 d . . . . .
H44 H 0.156109 -0.153488 0.428562 0.128 Uiso 1 1 calc R . . . .
C43 C 0.18119(14) 0.1340(12) 0.41344(17) 0.1111(18) Uani 1 1 d . . . . .
H43 H 0.160943 0.183080 0.397406 0.133 Uiso 1 1 calc R . . . .
C14 C 0.37940(16) -0.3675(10) 0.74318(14) 0.1002(16) Uani 1 1 d . . . . .
C24 C 0.26810(15) -0.0486(10) 0.67890(16) 0.1066(17) Uani 1 1 d . . . . .
H24 H 0.252694 -0.036996 0.656646 0.128 Uiso 1 1 calc R . . . .
C9 C 0.44589(15) -0.3045(11) 0.64367(15) 0.1082(18) Uani 1 1 d . . . . .
H9 H 0.465571 -0.403860 0.638461 0.130 Uiso 1 1 calc R . . . .
C37 C 0.36212(17) 1.0946(11) 0.37756(15) 0.1077(17) Uani 1 1 d . . . . .
H37 H 0.385985 1.165544 0.376931 0.129 Uiso 1 1 calc R . . . .
C10 C 0.41914(15) -0.3595(10) 0.67056(14) 0.1052(17) Uani 1 1 d . . . . .
H10 H 0.420446 -0.497313 0.682327 0.126 Uiso 1 1 calc R . . . .
C2 C 0.47130(14) 0.0908(12) 0.56649(15) 0.117(2) Uani 1 1 d . . . . .
C1 C 0.47400(13) -0.0400(12) 0.59707(14) 0.1124(19) Uani 1 1 d . . . . .
C23 C 0.25520(17) 0.0386(11) 0.71192(16) 0.1124(18) Uani 1 1 d . . . . .
H23 H 0.231396 0.110245 0.712370 0.135 Uiso 1 1 calc R . . . .
C22 C 0.27793(19) 0.0188(11) 0.74450(16) 0.1156(18) Uani 1 1 d . . . . .
H22 H 0.268976 0.072913 0.767503 0.139 Uiso 1 1 calc R . . . .
C19 C 0.3600(2) -0.5456(11) 0.75864(16) 0.1199(19) Uani 1 1 d . . . . .
H19 H 0.338393 -0.602719 0.745552 0.144 Uiso 1 1 calc R . . . .
C15 C 0.41152(19) -0.2840(13) 0.76269(17) 0.130(2) Uani 1 1 d . . . . .
H15 H 0.424487 -0.162420 0.753051 0.157 Uiso 1 1 calc R . . . .
C7 C 0.53285(15) -0.1056(13) 0.5636(2) 0.140(3) Uani 1 1 d . . . . .
H7A H 0.521899 -0.226168 0.548525 0.168 Uiso 1 1 calc R . . . .
H7B H 0.560921 -0.106816 0.563191 0.168 Uiso 1 1 calc R . . . .
C3 C 0.51424(16) 0.1275(16) 0.55358(19) 0.144(3) Uani 1 1 d . . . . .
H3 H 0.518291 0.190133 0.528147 0.173 Uiso 1 1 calc R . . . .
C4 C 0.5313(2) 0.2425(14) 0.5873(4) 0.149(3) Uani 1 1 d . . . . .
H4 H 0.539994 0.387967 0.588292 0.178 Uiso 1 1 calc R . . . .
C6 C 0.51686(17) -0.0904(17) 0.6045(2) 0.132(2) Uani 1 1 d . . . . .
H6 H 0.523261 -0.211984 0.622155 0.158 Uiso 1 1 calc R . . . .
C17 C 0.4042(3) -0.559(2) 0.8116(2) 0.170(4) Uani 1 1 d . . . . .
H17 H 0.412548 -0.623294 0.834548 0.204 Uiso 1 1 calc R . . . .
C5 C 0.5319(2) 0.112(2) 0.6134(3) 0.150(3) Uani 1 1 d . . . . .
H5 H 0.541912 0.146472 0.637719 0.180 Uiso 1 1 calc R . . . .
C16 C 0.4245(2) -0.3814(18) 0.7967(2) 0.154(3) Uani 1 1 d . . . . .
H16 H 0.446643 -0.328417 0.809560 0.185 Uiso 1 1 calc R . . . .
C18 C 0.3719(3) -0.6387(15) 0.7924(2) 0.154(3) Uani 1 1 d . . . . .
H18 H 0.358172 -0.756228 0.802477 0.185 Uiso 1 1 calc R . . . .
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
_geom_angle_publ_flag
C34 N4 C32 115.7(4) . . ?
C34 N3 C33 114.8(4) . . ?
C32 N2 C33 116.5(4) . . ?
C11 N1 C20 120.2(4) . . ?
C11 N1 C14 118.7(4) . . ?
C14 N1 C20 118.0(4) . . ?
C28 C29 C32 120.5(5) . . ?
C28 C29 C30 118.6(4) . . ?
C30 C29 C32 120.9(4) . . ?
N4 C34 C41 118.5(4) . . ?
N3 C34 N4 124.5(4) . . ?
N3 C34 C41 117.0(4) . . ?
N4 C32 C29 118.7(4) . . ?
N2 C32 N4 124.2(4) . . ?
N2 C32 C29 117.1(4) . . ?
N3 C33 C35 117.2(4) . . ?
N2 C33 N3 124.2(4) . . ?
N2 C33 C35 118.5(4) . . ?
C46 C41 C34 120.4(4) . . ?
C46 C41 C42 118.9(5) . . ?
C42 C41 C34 120.6(5) . . ?
C40 C35 C33 121.6(4) . . ?
C40 C35 C36 118.8(5) . . ?
C36 C35 C33 119.6(4) . . ?
C29 C28 H28 119.5 . . ?
C27 C28 C29 121.0(5) . . ?
C27 C28 H28 119.5 . . ?
C41 C46 H46 119.7 . . ?
C41 C46 C45 120.6(5) . . ?
C45 C46 H46 119.7 . . ?
C29 C30 H30 120.0 . . ?
C31 C30 C29 120.0(5) . . ?
C31 C30 H30 120.0 . . ?
C35 C40 H40 119.1 . . ?
C39 C40 C35 121.8(5) . . ?
C39 C40 H40 119.1 . . ?
C21 C20 N1 120.5(4) . . ?
C21 C20 C25 118.7(5) . . ?
C25 C20 N1 120.7(4) . . ?
C12 C11 N1 122.6(4) . . ?
C12 C11 C10 117.8(4) . . ?
C10 C11 N1 119.5(5) . . ?
C28 C27 H27 119.5 . . ?
C28 C27 C26 120.9(5) . . ?
C26 C27 H27 119.5 . . ?
C27 C26 C2 120.9(5) . . ?
C31 C26 C27 118.2(4) . . ?
C31 C26 C2 120.8(5) . . ?
C41 C42 H42 119.7 . . ?
C43 C42 C41 120.6(5) . . ?
C43 C42 H42 119.7 . . ?
C30 C31 H31 119.4 . . ?
C26 C31 C30 121.2(5) . . ?
C26 C31 H31 119.4 . . ?
C40 C39 H39 120.0 . . ?
C40 C39 C38 120.0(5) . . ?
C38 C39 H39 120.0 . . ?
C13 C8 C1 120.0(5) . . ?
C9 C8 C13 117.4(4) . . ?
C9 C8 C1 122.4(5) . . ?
C8 C13 H13 119.4 . . ?
C12 C13 C8 121.2(5) . . ?
C12 C13 H13 119.4 . . ?
C11 C12 H12 119.6 . . ?
C13 C12 C11 120.8(5) . . ?
C13 C12 H12 119.6 . . ?
C35 C36 H36 120.3 . . ?
C37 C36 C35 119.3(5) . . ?
C37 C36 H36 120.3 . . ?
C20 C21 H21 120.1 . . ?
C20 C21 C22 119.9(5) . . ?
C22 C21 H21 120.1 . . ?
C20 C25 H25 120.2 . . ?
C24 C25 C20 119.7(5) . . ?
C24 C25 H25 120.2 . . ?
C46 C45 H45 119.7 . . ?
C44 C45 C46 120.5(5) . . ?
C44 C45 H45 119.7 . . ?
C39 C38 H38 120.2 . . ?
C39 C38 C37 119.5(5) . . ?
C37 C38 H38 120.2 . . ?
C45 C44 H44 120.6 . . ?
C45 C44 C43 118.9(5) . . ?
C43 C44 H44 120.6 . . ?
C42 C43 C44 120.4(5) . . ?
C42 C43 H43 119.8 . . ?
C44 C43 H43 119.8 . . ?
C19 C14 N1 119.2(5) . . ?
C15 C14 N1 121.8(6) . . ?
C15 C14 C19 118.9(5) . . ?
C25 C24 H24 119.1 . . ?
C23 C24 C25 121.8(5) . . ?
C23 C24 H24 119.1 . . ?
C8 C9 H9 119.1 . . ?
C8 C9 C10 121.7(5) . . ?
C10 C9 H9 119.1 . . ?
C36 C37 C38 120.5(5) . . ?
C36 C37 H37 119.7 . . ?
C38 C37 H37 119.7 . . ?
C11 C10 H10 119.6 . . ?
C9 C10 C11 120.9(5) . . ?
C9 C10 H10 119.6 . . ?
C26 C2 C3 122.4(4) . . ?
C1 C2 C26 131.2(5) . . ?
C1 C2 C3 105.7(4) . . ?
C8 C1 C6 121.7(4) . . ?
C2 C1 C8 130.4(4) . . ?
C2 C1 C6 107.3(4) . . ?
C24 C23 H23 120.7 . . ?
C24 C23 C22 118.6(6) . . ?
C22 C23 H23 120.7 . . ?
C21 C22 H22 119.4 . . ?
C23 C22 C21 121.2(5) . . ?
C23 C22 H22 119.4 . . ?
C14 C19 H19 119.2 . . ?
C18 C19 C14 121.7(7) . . ?
C18 C19 H19 119.2 . . ?
C14 C15 H15 120.0 . . ?
C14 C15 C16 120.0(7) . . ?
C16 C15 H15 120.0 . . ?
H7A C7 H7B 110.9 . . ?
C3 C7 H7A 113.7 . . ?
C3 C7 H7B 113.7 . . ?
C6 C7 H7A 113.7 . . ?
C6 C7 H7B 113.7 . . ?
C6 C7 C3 89.9(5) . . ?
C2 C3 C7 100.9(5) . . ?
C2 C3 H3 118.4 . . ?
C7 C3 H3 118.4 . . ?
C4 C3 C2 101.1(6) . . ?
C4 C3 C7 95.4(5) . . ?
C4 C3 H3 118.4 . . ?
C3 C4 H4 126.6 . . ?
C5 C4 C3 106.9(8) . . ?
C5 C4 H4 126.6 . . ?
C1 C6 C7 103.2(5) . . ?
C1 C6 H6 117.1 . . ?
C7 C6 H6 117.1 . . ?
C5 C6 C1 102.7(7) . . ?
C5 C6 C7 96.8(6) . . ?
C5 C6 H6 117.1 . . ?
C16 C17 H17 119.9 . . ?
C18 C17 H17 119.9 . . ?
C18 C17 C16 120.2(7) . . ?
C4 C5 C6 114.9(8) . . ?
C4 C5 H5 122.6 . . ?
C6 C5 H5 122.6 . . ?
C15 C16 C17 119.6(8) . . ?
C15 C16 H16 120.2 . . ?
C17 C16 H16 120.2 . . ?
C19 C18 H18 120.2 . . ?
C17 C18 C19 119.7(8) . . ?
C17 C18 H18 120.2 . . ?
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
N4 C34 1.340(5) . ?
N4 C32 1.342(6) . ?
N3 C34 1.347(6) . ?
N3 C33 1.354(6) . ?
N2 C32 1.326(6) . ?
N2 C33 1.333(5) . ?
N1 C20 1.426(6) . ?
N1 C11 1.413(6) . ?
N1 C14 1.411(6) . ?
C29 C32 1.476(6) . ?
C29 C28 1.379(6) . ?
C29 C30 1.397(7) . ?
C34 C41 1.493(6) . ?
C33 C35 1.482(6) . ?
C41 C46 1.360(7) . ?
C41 C42 1.383(6) . ?
C35 C40 1.381(6) . ?
C35 C36 1.381(6) . ?
C28 H28 0.9300 . ?
C28 C27 1.377(6) . ?
C46 H46 0.9300 . ?
C46 C45 1.389(7) . ?
C30 H30 0.9300 . ?
C30 C31 1.383(6) . ?
C40 H40 0.9300 . ?
C40 C39 1.350(7) . ?
C20 C21 1.372(7) . ?
C20 C25 1.394(6) . ?
C11 C12 1.388(7) . ?
C11 C10 1.394(7) . ?
C27 H27 0.9300 . ?
C27 C26 1.385(8) . ?
C26 C31 1.385(7) . ?
C26 C2 1.480(7) . ?
C42 H42 0.9300 . ?
C42 C43 1.371(7) . ?
C31 H31 0.9300 . ?
C39 H39 0.9300 . ?
C39 C38 1.366(8) . ?
C8 C13 1.404(7) . ?
C8 C9 1.372(8) . ?
C8 C1 1.482(7) . ?
C13 H13 0.9300 . ?
C13 C12 1.378(6) . ?
C12 H12 0.9300 . ?
C36 H36 0.9300 . ?
C36 C37 1.381(7) . ?
C21 H21 0.9300 . ?
C21 C22 1.387(8) . ?
C25 H25 0.9300 . ?
C25 C24 1.373(7) . ?
C45 H45 0.9300 . ?
C45 C44 1.367(7) . ?
C38 H38 0.9300 . ?
C38 C37 1.383(7) . ?
C44 H44 0.9300 . ?
C44 C43 1.383(8) . ?
C43 H43 0.9300 . ?
C14 C19 1.387(8) . ?
C14 C15 1.378(8) . ?
C24 H24 0.9300 . ?
C24 C23 1.357(7) . ?
C9 H9 0.9300 . ?
C9 C10 1.380(7) . ?
C37 H37 0.9300 . ?
C10 H10 0.9300 . ?
C2 C1 1.330(7) . ?
C2 C3 1.580(7) . ?
C1 C6 1.525(7) . ?
C23 H23 0.9300 . ?
C23 C22 1.366(8) . ?
C22 H22 0.9300 . ?
C19 H19 0.9300 . ?
C19 C18 1.358(9) . ?
C15 H15 0.9300 . ?
C15 C16 1.388(10) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C3 1.584(10) . ?
C7 C6 1.550(10) . ?
C3 H3 0.9800 . ?
C3 C4 1.475(12) . ?
C4 H4 0.9300 . ?
C4 C5 1.206(11) . ?
C6 H6 0.9800 . ?
C6 C5 1.362(11) . ?
C17 H17 0.9300 . ?
C17 C16 1.392(13) . ?
C17 C18 1.369(13) . ?
C5 H5 0.9300 . ?
C16 H16 0.9300 . ?
C18 H18 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
_geom_torsion_publ_flag
N4 C34 C41 C46 -3.3(6) . . . . ?
N4 C34 C41 C42 178.3(4) . . . . ?
N3 C34 C41 C46 175.0(4) . . . . ?
N3 C34 C41 C42 -3.5(6) . . . . ?
N3 C33 C35 C40 6.6(6) . . . . ?
N3 C33 C35 C36 -173.2(4) . . . . ?
N2 C33 C35 C40 -175.7(4) . . . . ?
N2 C33 C35 C36 4.5(6) . . . . ?
N1 C20 C21 C22 179.8(5) . . . . ?
N1 C20 C25 C24 -178.1(5) . . . . ?
N1 C11 C12 C13 178.3(5) . . . . ?
N1 C11 C10 C9 -177.0(5) . . . . ?
N1 C14 C19 C18 -175.9(6) . . . . ?
N1 C14 C15 C16 177.5(6) . . . . ?
C29 C28 C27 C26 0.5(7) . . . . ?
C29 C30 C31 C26 -1.7(7) . . . . ?
C34 N4 C32 N2 -2.1(6) . . . . ?
C34 N4 C32 C29 179.2(4) . . . . ?
C34 N3 C33 N2 -0.8(6) . . . . ?
C34 N3 C33 C35 176.7(4) . . . . ?
C34 C41 C46 C45 -175.8(4) . . . . ?
C34 C41 C42 C43 175.7(5) . . . . ?
C32 N4 C34 N3 1.1(6) . . . . ?
C32 N4 C34 C41 179.3(4) . . . . ?
C32 N2 C33 N3 0.0(6) . . . . ?
C32 N2 C33 C35 -177.5(4) . . . . ?
C32 C29 C28 C27 -179.3(4) . . . . ?
C32 C29 C30 C31 179.9(4) . . . . ?
C33 N3 C34 N4 0.2(6) . . . . ?
C33 N3 C34 C41 -177.9(4) . . . . ?
C33 N2 C32 N4 1.6(6) . . . . ?
C33 N2 C32 C29 -179.7(4) . . . . ?
C33 C35 C40 C39 -178.4(4) . . . . ?
C33 C35 C36 C37 179.2(4) . . . . ?
C41 C46 C45 C44 -1.5(7) . . . . ?
C41 C42 C43 C44 1.7(8) . . . . ?
C35 C40 C39 C38 -1.4(8) . . . . ?
C35 C36 C37 C38 -0.3(8) . . . . ?
C28 C29 C32 N4 -171.3(4) . . . . ?
C28 C29 C32 N2 9.9(6) . . . . ?
C28 C29 C30 C31 1.6(7) . . . . ?
C28 C27 C26 C31 -0.6(8) . . . . ?
C28 C27 C26 C2 176.3(5) . . . . ?
C46 C41 C42 C43 -2.8(7) . . . . ?
C46 C45 C44 C43 0.4(8) . . . . ?
C30 C29 C32 N4 10.4(6) . . . . ?
C30 C29 C32 N2 -168.4(4) . . . . ?
C30 C29 C28 C27 -1.0(7) . . . . ?
C40 C35 C36 C37 -0.6(7) . . . . ?
C40 C39 C38 C37 0.5(8) . . . . ?
C20 N1 C11 C12 24.2(7) . . . . ?
C20 N1 C11 C10 -156.7(5) . . . . ?
C20 N1 C14 C19 63.1(7) . . . . ?
C20 N1 C14 C15 -112.8(6) . . . . ?
C20 C21 C22 C23 -1.8(9) . . . . ?
C20 C25 C24 C23 -1.9(9) . . . . ?
C11 N1 C20 C21 -131.8(5) . . . . ?
C11 N1 C20 C25 48.7(7) . . . . ?
C11 N1 C14 C19 -136.8(5) . . . . ?
C11 N1 C14 C15 47.3(8) . . . . ?
C27 C26 C31 C30 1.2(7) . . . . ?
C27 C26 C2 C1 148.6(7) . . . . ?
C27 C26 C2 C3 -42.4(9) . . . . ?
C26 C2 C1 C8 -18.7(13) . . . . ?
C26 C2 C1 C6 170.2(8) . . . . ?
C26 C2 C3 C7 -136.6(7) . . . . ?
C26 C2 C3 C4 125.6(7) . . . . ?
C42 C41 C46 C45 2.7(7) . . . . ?
C31 C26 C2 C1 -34.6(10) . . . . ?
C31 C26 C2 C3 134.4(7) . . . . ?
C39 C38 C37 C36 0.3(8) . . . . ?
C8 C13 C12 C11 0.0(8) . . . . ?
C8 C9 C10 C11 -2.7(9) . . . . ?
C8 C1 C6 C7 152.2(7) . . . . ?
C8 C1 C6 C5 -107.6(8) . . . . ?
C13 C8 C9 C10 1.8(8) . . . . ?
C13 C8 C1 C2 -33.8(10) . . . . ?
C13 C8 C1 C6 136.2(7) . . . . ?
C12 C11 C10 C9 2.1(8) . . . . ?
C36 C35 C40 C39 1.4(7) . . . . ?
C21 C20 C25 C24 2.5(8) . . . . ?
C25 C20 C21 C22 -0.7(8) . . . . ?
C25 C24 C23 C22 -0.6(10) . . . . ?
C45 C44 C43 C42 -0.5(8) . . . . ?
C14 N1 C20 C21 28.0(7) . . . . ?
C14 N1 C20 C25 -151.5(5) . . . . ?
C14 N1 C11 C12 -135.5(5) . . . . ?
C14 N1 C11 C10 43.6(7) . . . . ?
C14 C19 C18 C17 -1.3(11) . . . . ?
C14 C15 C16 C17 -2.0(11) . . . . ?
C24 C23 C22 C21 2.4(10) . . . . ?
C9 C8 C13 C12 -0.4(8) . . . . ?
C9 C8 C1 C2 151.7(7) . . . . ?
C9 C8 C1 C6 -38.3(10) . . . . ?
C10 C11 C12 C13 -0.8(8) . . . . ?
C2 C26 C31 C30 -175.7(5) . . . . ?
C2 C1 C6 C7 -35.7(9) . . . . ?
C2 C1 C6 C5 64.5(9) . . . . ?
C2 C3 C4 C5 66.7(9) . . . . ?
C1 C8 C13 C12 -175.2(5) . . . . ?
C1 C8 C9 C10 176.4(5) . . . . ?
C1 C2 C3 C7 34.8(8) . . . . ?
C1 C2 C3 C4 -63.0(8) . . . . ?
C1 C6 C5 C4 -67.1(9) . . . . ?
C19 C14 C15 C16 1.5(9) . . . . ?
C15 C14 C19 C18 0.1(9) . . . . ?
C7 C3 C4 C5 -35.5(8) . . . . ?
C7 C6 C5 C4 38.1(9) . . . . ?
C3 C2 C1 C8 171.0(7) . . . . ?
C3 C2 C1 C6 -0.2(9) . . . . ?
C3 C7 C6 C1 52.0(6) . . . . ?
C3 C7 C6 C5 -52.8(6) . . . . ?
C3 C4 C5 C6 -1.0(11) . . . . ?
C6 C7 C3 C2 -50.8(6) . . . . ?
C6 C7 C3 C4 51.6(5) . . . . ?
C16 C17 C18 C19 0.7(13) . . . . ?
C18 C17 C16 C15 0.9(13) . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 -0.338 0.250 144.2 44.6 ?
2 0.000 -0.760 0.750 144.2 44.6 ?
3 0.181 0.144 0.323 10.0 0.8 ?
4 0.181 0.856 0.823 10.0 0.8 ?
5 0.319 0.356 0.677 10.0 0.8 ?
6 0.319 0.644 0.177 10.0 0.8 ?
7 0.500 -0.151 0.750 144.2 44.6 ?
8 0.500 -0.061 0.250 144.2 44.6 ?
9 0.681 0.356 0.823 10.0 0.8 ?
10 0.681 0.644 0.323 10.0 0.8 ?
11 0.819 0.144 0.177 10.0 0.8 ?
12 0.819 0.856 0.677 10.0 0.8 ?
