#------------------------------------------------------------------------------
#$Date: 2022-01-13 00:59:32 +0200 (Thu, 13 Jan 2022) $
#$Revision: 272009 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/95/7129556.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_7129556
loop_
_publ_author_name
'Zhang, Huaxing'
'Guo, Qiang'
'Cheng, Hu'
'Ran, Chunhao'
'Wu, Di'
'Lan, Jingbo'
_publ_section_title
;
 An umpolung strategy for rapid access to thermally activated delayed
 fluorescence (TADF) materials based on phenazine
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D1CC06705B
_journal_year                    2022
_chemical_formula_moiety         'C60 H42 N5'
_chemical_formula_sum            'C60 H42 N5'
_chemical_formula_weight         832.98
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yac'
_space_group_name_H-M_alt        'P 1 2/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2021-04-14
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2021-09-21 deposited with the CCDC.	2021-12-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.885(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.5511(3)
_cell_length_b                   13.5323(3)
_cell_length_c                   37.4313(9)
_cell_measurement_reflns_used    9884
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      68.385
_cell_measurement_theta_min      2.366
_cell_volume                     4826.8(2)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      298.0
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0744
_diffrn_reflns_av_unetI/netI     0.0563
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            39694
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.380
_diffrn_reflns_theta_min         2.366
_diffrn_source_current           1.1
_diffrn_source_power             0.055
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.521
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.5227
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1427 before and 0.0691 after correction.
The Ratio of minimum to maximum transmission is 0.6941.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear reddish red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.146
_exptl_crystal_description       needle
_exptl_crystal_F_000             1748
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.397
_refine_diff_density_min         -0.404
_refine_diff_density_rms         0.043
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.127
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     580
_refine_ls_number_reflns         8794
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.126
_refine_ls_R_factor_all          0.1030
_refine_ls_R_factor_gt           0.0684
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1012P)²+1.2798P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1955
_refine_ls_wR_factor_ref         0.2159
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6214
_reflns_number_total             8794
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1cc06705b2.cif
_cod_data_source_block           cu_zhx_4212_2_0m_a
_cod_database_code               7129556
_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_max   0.985
_shelx_estimated_absorpt_t_min   0.843
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Rigid bond restraints
 C61, C62
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
3. Uiso/Uaniso restraints and constraints
C61 \\sim C62: within 2A with sigma of 0.005 and sigma for terminal atoms of
0.02 within 2A
Uanis(C61) = Uanis(C62)
4.a Secondary CH2 refined with riding coordinates:
 C23(H23A,H23B)
4.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C61(H61), C7(H7), C8(H8), C11(H11), C14(H14), C15(H15),
 C18(H18), C19(H19), C20(H20), C21(H21), C22(H22), C24(H24), C26(H26), C27(H27),
  C28(H28), C29(H29), C30(H30), C31(H31), C32(H32), C33(H33), C37(H37),
 C38(H38), C39(H39), C40(H40), C43(H43), C44(H44), C46(H46), C47(H47), C50(H50),
  C51(H51), C52(H52), C53(H53), C54(H54), C56(H56), C57(H57), C58(H58),
 C59(H59), C60(H60)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, 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 0.33514(19) 0.46027(14) 0.32485(5) 0.0470(4) Uani 1 1 d . . . . .
N5 N 0.3865(2) 0.26798(15) 0.29766(6) 0.0534(5) Uani 1 1 d . . . . .
N2 N 0.1855(2) 0.32129(16) 0.42971(5) 0.0536(5) Uani 1 1 d . . . . .
C3 C 0.4861(2) 0.52028(18) 0.24049(6) 0.0489(5) Uani 1 1 d . . . . .
C4 C 0.2212(2) 0.46653(18) 0.40075(6) 0.0482(5) Uani 1 1 d . . . . .
C1 C 0.8782(7) 0.0838(8) 0.0612(3) 0.189(5) Uani 1 1 d . . . . .
H1 H 0.8986 0.0204 0.0535 0.227 Uiso 1 1 calc R U . . .
C2 C 0.8832(5) 0.1015(4) 0.0958(2) 0.146(2) Uani 1 1 d . . . . .
H2 H 0.9044 0.0509 0.1121 0.175 Uiso 1 1 calc R U . . .
C61 C 0.8567(3) 0.1964(3) 0.10778(12) 0.0962(8) Uani 1 1 d . U . . .
H61 H 0.8617 0.2085 0.1323 0.115 Uiso 1 1 calc R U . . .
C62 C 0.8230(3) 0.2737(4) 0.08442(11) 0.0962(8) Uani 1 1 d . U . . .
N3 N 0.7952(3) 0.3697(2) 0.09801(7) 0.0802(8) Uani 1 1 d . . . . .
C6 C 0.7323(3) 0.3783(2) 0.13136(7) 0.0630(7) Uani 1 1 d . . . . .
C7 C 0.7854(3) 0.4452(2) 0.15700(8) 0.0660(7) Uani 1 1 d . . . . .
H7 H 0.8663 0.4807 0.1531 0.079 Uiso 1 1 calc R U . . .
C8 C 0.7186(3) 0.4591(2) 0.18815(7) 0.0600(6) Uani 1 1 d . . . . .
H8 H 0.7552 0.5044 0.2050 0.072 Uiso 1 1 calc R U . . .
C9 C 0.5977(2) 0.40685(19) 0.19497(6) 0.0512(5) Uani 1 1 d . . . . .
C10 C 0.5215(2) 0.42295(19) 0.22778(6) 0.0493(5) Uani 1 1 d . . . . .
C11 C 0.4841(3) 0.34185(19) 0.24712(7) 0.0532(6) Uani 1 1 d . . . . .
H11 H 0.5028 0.2791 0.2385 0.064 Uiso 1 1 calc R U . . .
C12 C 0.4181(2) 0.35050(17) 0.27967(6) 0.0480(5) Uani 1 1 d . . . . .
C13 C 0.3339(2) 0.28125(17) 0.32944(6) 0.0493(5) Uani 1 1 d . . . . .
C14 C 0.3001(3) 0.19526(18) 0.34953(7) 0.0576(6) Uani 1 1 d . . . . .
H14 H 0.3112 0.1329 0.3396 0.069 Uiso 1 1 calc R U . . .
C15 C 0.2528(3) 0.20309(19) 0.38245(7) 0.0576(6) Uani 1 1 d . . . . .
H15 H 0.2323 0.1470 0.3954 0.069 Uiso 1 1 calc R U . . .
C16 C 0.2347(2) 0.29879(18) 0.39692(6) 0.0488(5) Uani 1 1 d . . . . .
C17 C 0.1721(3) 0.25230(19) 0.45811(6) 0.0523(6) Uani 1 1 d . . . . .
C18 C 0.2867(3) 0.1962(2) 0.46960(7) 0.0632(7) Uani 1 1 d . . . . .
H18 H 0.3713 0.2037 0.4590 0.076 Uiso 1 1 calc R U . . .
C19 C 0.2754(4) 0.1289(3) 0.49684(9) 0.0795(9) Uani 1 1 d . . . . .
H19 H 0.3523 0.0902 0.5043 0.095 Uiso 1 1 calc R U . . .
C20 C 0.1516(4) 0.1186(3) 0.51299(9) 0.0823(9) Uani 1 1 d . . . . .
H20 H 0.1452 0.0740 0.5317 0.099 Uiso 1 1 calc R U . . .
C21 C 0.0474(3) 0.2414(2) 0.47370(8) 0.0675(7) Uani 1 1 d . . . . .
H21 H -0.0303 0.2787 0.4657 0.081 Uiso 1 1 calc R U . . .
C22 C 0.0376(4) 0.1742(3) 0.50145(9) 0.0826(10) Uani 1 1 d . . . . .
H22 H -0.0467 0.1669 0.5122 0.099 Uiso 1 1 calc R U . . .
C23 C 0.8434(5) 0.1564(7) 0.03558(18) 0.175(4) Uani 1 1 d . . . . .
H23A H 0.7600 0.1342 0.0216 0.209 Uiso 1 1 calc R U . . .
H23B H 0.9187 0.1589 0.0195 0.209 Uiso 1 1 calc R U . . .
C24 C 0.8175(4) 0.2572(5) 0.04725(12) 0.140(2) Uani 1 1 d . . . . .
H24 H 0.7984 0.3080 0.0309 0.168 Uiso 1 1 calc R U . . .
C25 C 0.8205(3) 0.4575(3) 0.07915(8) 0.0874(11) Uani 1 1 d . . . . .
C26 C 0.9415(4) 0.4687(5) 0.06146(10) 0.1179(18) Uani 1 1 d . . . . .
H26 H 1.0062 0.4173 0.0616 0.141 Uiso 1 1 calc R U . . .
C27 C 0.9673(6) 0.5530(6) 0.04405(14) 0.161(3) Uani 1 1 d . . . . .
H27 H 1.0498 0.5593 0.0324 0.193 Uiso 1 1 calc R U . . .
C28 C 0.8755(7) 0.6282(6) 0.04334(17) 0.170(3) Uani 1 1 d . . . . .
H28 H 0.8945 0.6858 0.0310 0.204 Uiso 1 1 calc R U . . .
C29 C 0.7492(6) 0.6205(5) 0.06135(16) 0.150(2) Uani 1 1 d . . . . .
H29 H 0.6858 0.6727 0.0613 0.180 Uiso 1 1 calc R U . . .
C30 C 0.7240(4) 0.5339(4) 0.07871(11) 0.1077(15) Uani 1 1 d . . . . .
H30 H 0.6415 0.5264 0.0903 0.129 Uiso 1 1 calc R U . . .
C31 C 0.6149(3) 0.3241(2) 0.13823(7) 0.0626(7) Uani 1 1 d . . . . .
H31 H 0.5790 0.2783 0.1215 0.075 Uiso 1 1 calc R U . . .
C32 C 0.5502(3) 0.3371(2) 0.16973(7) 0.0553(6) Uani 1 1 d . . . . .
H32 H 0.4729 0.2983 0.1742 0.066 Uiso 1 1 calc R U . . .
C33 C 0.4222(2) 0.52885(18) 0.27198(6) 0.0504(5) Uani 1 1 d . . . . .
H33 H 0.3989 0.5916 0.2798 0.060 Uiso 1 1 calc R U . . .
C34 C 0.3901(2) 0.44628(17) 0.29308(6) 0.0453(5) Uani 1 1 d . . . . .
C35 C 0.3100(2) 0.37878(16) 0.34351(6) 0.0443(5) Uani 1 1 d . . . . .
C36 C 0.2583(2) 0.38501(17) 0.37821(6) 0.0457(5) Uani 1 1 d . . . . .
C37 C 0.2230(3) 0.56895(19) 0.39754(7) 0.0570(6) Uani 1 1 d . . . . .
H37 H 0.2519 0.5987 0.3769 0.068 Uiso 1 1 calc R U . . .
C38 C 0.1812(3) 0.6256(2) 0.42555(8) 0.0679(7) Uani 1 1 d . . . . .
H38 H 0.1806 0.6941 0.4234 0.081 Uiso 1 1 calc R U . . .
C39 C 0.1402(3) 0.5824(2) 0.45687(8) 0.0689(7) Uani 1 1 d . . . . .
H39 H 0.1133 0.6226 0.4754 0.083 Uiso 1 1 calc R U . . .
C40 C 0.1384(3) 0.4812(2) 0.46105(7) 0.0614(6) Uani 1 1 d . . . . .
H40 H 0.1123 0.4524 0.4821 0.074 Uiso 1 1 calc R U . . .
C41 C 0.1772(2) 0.42393(19) 0.43254(6) 0.0514(5) Uani 1 1 d . . . . .
C42 C 0.5113(3) 0.61235(18) 0.22024(6) 0.0523(6) Uani 1 1 d . . . . .
C43 C 0.4788(3) 0.6188(2) 0.18336(7) 0.0588(6) Uani 1 1 d . . . . .
H43 H 0.4451 0.5635 0.1708 0.071 Uiso 1 1 calc R U . . .
C44 C 0.4962(3) 0.7063(2) 0.16542(7) 0.0665(7) Uani 1 1 d . . . . .
H44 H 0.4769 0.7086 0.1407 0.080 Uiso 1 1 calc R U . . .
C45 C 0.5418(3) 0.7907(2) 0.18332(8) 0.0671(7) Uani 1 1 d . . . . .
C46 C 0.5751(3) 0.7854(2) 0.22016(8) 0.0714(8) Uani 1 1 d . . . . .
H46 H 0.6064 0.8413 0.2327 0.086 Uiso 1 1 calc R U . . .
C47 C 0.5613(3) 0.6968(2) 0.23787(7) 0.0641(7) Uani 1 1 d . . . . .
H47 H 0.5862 0.6936 0.2623 0.077 Uiso 1 1 calc R U . . .
N48 N 0.5558(3) 0.8815(2) 0.16497(8) 0.0845(8) Uani 1 1 d . . . . .
C49 C 0.6685(4) 0.9453(2) 0.17572(9) 0.0817(9) Uani 1 1 d . . . . .
C50 C 0.6452(6) 1.0435(3) 0.18331(12) 0.1039(13) Uani 1 1 d . . . . .
H50 H 0.5550 1.0694 0.1802 0.125 Uiso 1 1 calc R U . . .
C51 C 0.7543(8) 1.1027(4) 0.19534(15) 0.1268(18) Uani 1 1 d . . . . .
H51 H 0.7381 1.1690 0.2002 0.152 Uiso 1 1 calc R U . . .
C52 C 0.8863(7) 1.0653(5) 0.20032(16) 0.137(2) Uani 1 1 d . . . . .
H52 H 0.9595 1.1062 0.2088 0.165 Uiso 1 1 calc R U . . .
C53 C 0.9127(6) 0.9689(4) 0.19306(16) 0.1284(18) Uani 1 1 d . . . . .
H53 H 1.0033 0.9438 0.1965 0.154 Uiso 1 1 calc R U . . .
C54 C 0.8023(5) 0.9078(3) 0.18041(13) 0.1038(13) Uani 1 1 d . . . . .
H54 H 0.8193 0.8419 0.1752 0.125 Uiso 1 1 calc R U . . .
C55 C 0.4575(4) 0.9074(2) 0.13647(8) 0.0720(8) Uani 1 1 d . . . . .
C56 C 0.3187(4) 0.8833(3) 0.13741(11) 0.0906(10) Uani 1 1 d . . . . .
H56 H 0.2883 0.8521 0.1576 0.109 Uiso 1 1 calc R U . . .
C57 C 0.2227(5) 0.9041(3) 0.10935(14) 0.1070(13) Uani 1 1 d . . . . .
H57 H 0.1291 0.8863 0.1105 0.128 Uiso 1 1 calc R U . . .
C58 C 0.2668(6) 0.9514(3) 0.07963(13) 0.1065(14) Uani 1 1 d . . . . .
H58 H 0.2036 0.9645 0.0602 0.128 Uiso 1 1 calc R U . . .
C59 C 0.4029(5) 0.9789(3) 0.07872(10) 0.0974(13) Uani 1 1 d . . . . .
H59 H 0.4314 1.0130 0.0589 0.117 Uiso 1 1 calc R U . . .
C60 C 0.5009(5) 0.9573(3) 0.10684(10) 0.0857(10) Uani 1 1 d . . . . .
H60 H 0.5942 0.9760 0.1058 0.103 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'
H H 0.0000 0.0000 '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'
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
C35 N1 C34 116.2(2) . . ?
C13 N5 C12 116.4(2) . . ?
C16 N2 C17 124.9(2) . . ?
C16 N2 C41 108.18(19) . . ?
C41 N2 C17 125.9(2) . . ?
C10 C3 C42 123.1(2) . . ?
C33 C3 C10 119.2(2) . . ?
C33 C3 C42 117.7(2) . . ?
C37 C4 C36 134.7(2) . . ?
C37 C4 C41 119.1(2) . . ?
C41 C4 C36 106.2(2) . . ?
C2 C1 H1 118.7 . . ?
C2 C1 C23 122.7(8) . . ?
C23 C1 H1 118.7 . . ?
C1 C2 H2 120.3 . . ?
C1 C2 C61 119.4(8) . . ?
C61 C2 H2 120.3 . . ?
C2 C61 H61 118.9 . . ?
C62 C61 C2 122.2(5) . . ?
C62 C61 H61 118.9 . . ?
C61 C62 N3 120.2(3) . . ?
C61 C62 C24 119.7(5) . . ?
C24 C62 N3 120.1(5) . . ?
C6 N3 C62 119.1(3) . . ?
C25 N3 C62 123.1(3) . . ?
C25 N3 C6 117.7(3) . . ?
C7 C6 N3 120.2(3) . . ?
C31 C6 N3 121.0(3) . . ?
C31 C6 C7 118.7(2) . . ?
C6 C7 H7 119.8 . . ?
C8 C7 C6 120.4(2) . . ?
C8 C7 H7 119.8 . . ?
C7 C8 H8 119.3 . . ?
C7 C8 C9 121.5(3) . . ?
C9 C8 H8 119.3 . . ?
C8 C9 C10 122.4(2) . . ?
C32 C9 C8 117.2(2) . . ?
C32 C9 C10 120.4(2) . . ?
C3 C10 C9 122.9(2) . . ?
C11 C10 C3 118.5(2) . . ?
C11 C10 C9 118.5(2) . . ?
C10 C11 H11 118.8 . . ?
C10 C11 C12 122.3(2) . . ?
C12 C11 H11 118.8 . . ?
N5 C12 C11 119.3(2) . . ?
N5 C12 C34 121.6(2) . . ?
C11 C12 C34 119.0(2) . . ?
N5 C13 C14 118.0(2) . . ?
N5 C13 C35 121.8(2) . . ?
C14 C13 C35 120.2(2) . . ?
C13 C14 H14 119.4 . . ?
C15 C14 C13 121.2(2) . . ?
C15 C14 H14 119.4 . . ?
C14 C15 H15 120.7 . . ?
C14 C15 C16 118.6(2) . . ?
C16 C15 H15 120.7 . . ?
N2 C16 C15 126.8(2) . . ?
N2 C16 C36 109.9(2) . . ?
C36 C16 C15 123.2(2) . . ?
C18 C17 N2 119.0(2) . . ?
C21 C17 N2 120.8(2) . . ?
C21 C17 C18 120.2(2) . . ?
C17 C18 H18 120.1 . . ?
C19 C18 C17 119.7(3) . . ?
C19 C18 H18 120.1 . . ?
C18 C19 H19 119.8 . . ?
C20 C19 C18 120.5(3) . . ?
C20 C19 H19 119.8 . . ?
C19 C20 H20 120.1 . . ?
C22 C20 C19 119.7(3) . . ?
C22 C20 H20 120.1 . . ?
C17 C21 H21 120.2 . . ?
C17 C21 C22 119.6(3) . . ?
C22 C21 H21 120.2 . . ?
C20 C22 C21 120.2(3) . . ?
C20 C22 H22 119.9 . . ?
C21 C22 H22 119.9 . . ?
C1 C23 H23A 107.5 . . ?
C1 C23 H23B 107.5 . . ?
C1 C23 C24 119.3(6) . . ?
H23A C23 H23B 107.0 . . ?
C24 C23 H23A 107.5 . . ?
C24 C23 H23B 107.5 . . ?
C62 C24 C23 116.7(6) . . ?
C62 C24 H24 121.7 . . ?
C23 C24 H24 121.7 . . ?
C26 C25 N3 120.6(4) . . ?
C26 C25 C30 119.5(4) . . ?
C30 C25 N3 119.9(3) . . ?
C25 C26 H26 119.6 . . ?
C27 C26 C25 120.8(5) . . ?
C27 C26 H26 119.6 . . ?
C26 C27 H27 119.6 . . ?
C28 C27 C26 120.8(5) . . ?
C28 C27 H27 119.6 . . ?
C27 C28 H28 119.7 . . ?
C27 C28 C29 120.6(5) . . ?
C29 C28 H28 119.7 . . ?
C28 C29 H29 121.0 . . ?
C30 C29 C28 117.9(6) . . ?
C30 C29 H29 121.0 . . ?
C25 C30 H30 119.8 . . ?
C29 C30 C25 120.4(4) . . ?
C29 C30 H30 119.8 . . ?
C6 C31 H31 119.7 . . ?
C6 C31 C32 120.6(3) . . ?
C32 C31 H31 119.7 . . ?
C9 C32 H32 119.2 . . ?
C31 C32 C9 121.6(2) . . ?
C31 C32 H32 119.2 . . ?
C3 C33 H33 118.6 . . ?
C3 C33 C34 122.7(2) . . ?
C34 C33 H33 118.6 . . ?
N1 C34 C12 122.3(2) . . ?
N1 C34 C33 119.7(2) . . ?
C33 C34 C12 118.1(2) . . ?
N1 C35 C13 121.7(2) . . ?
N1 C35 C36 120.9(2) . . ?
C36 C35 C13 117.4(2) . . ?
C16 C36 C4 106.99(19) . . ?
C16 C36 C35 119.3(2) . . ?
C35 C36 C4 133.7(2) . . ?
C4 C37 H37 120.6 . . ?
C38 C37 C4 118.8(3) . . ?
C38 C37 H37 120.6 . . ?
C37 C38 H38 119.3 . . ?
C37 C38 C39 121.3(3) . . ?
C39 C38 H38 119.3 . . ?
C38 C39 H39 119.3 . . ?
C40 C39 C38 121.3(3) . . ?
C40 C39 H39 119.3 . . ?
C39 C40 H40 121.3 . . ?
C39 C40 C41 117.5(2) . . ?
C41 C40 H40 121.3 . . ?
N2 C41 C4 108.7(2) . . ?
C40 C41 N2 129.3(2) . . ?
C40 C41 C4 122.0(2) . . ?
C43 C42 C3 121.6(2) . . ?
C47 C42 C3 120.7(2) . . ?
C47 C42 C43 117.7(2) . . ?
C42 C43 H43 119.7 . . ?
C44 C43 C42 120.7(2) . . ?
C44 C43 H43 119.7 . . ?
C43 C44 H44 119.4 . . ?
C43 C44 C45 121.3(3) . . ?
C45 C44 H44 119.4 . . ?
C44 C45 C46 118.7(2) . . ?
C44 C45 N48 121.3(3) . . ?
C46 C45 N48 120.0(3) . . ?
C45 C46 H46 120.1 . . ?
C47 C46 C45 119.8(3) . . ?
C47 C46 H46 120.1 . . ?
C42 C47 H47 119.1 . . ?
C46 C47 C42 121.8(2) . . ?
C46 C47 H47 119.1 . . ?
C49 N48 C45 119.0(3) . . ?
C55 N48 C45 119.9(3) . . ?
C55 N48 C49 121.0(2) . . ?
C50 C49 N48 121.0(4) . . ?
C54 C49 N48 119.6(3) . . ?
C54 C49 C50 119.3(4) . . ?
C49 C50 H50 119.9 . . ?
C51 C50 C49 120.2(5) . . ?
C51 C50 H50 119.9 . . ?
C50 C51 H51 119.8 . . ?
C52 C51 C50 120.4(5) . . ?
C52 C51 H51 119.8 . . ?
C51 C52 H52 119.6 . . ?
C51 C52 C53 120.8(5) . . ?
C53 C52 H52 119.6 . . ?
C52 C53 H53 120.3 . . ?
C52 C53 C54 119.3(6) . . ?
C54 C53 H53 120.3 . . ?
C49 C54 C53 119.9(5) . . ?
C49 C54 H54 120.0 . . ?
C53 C54 H54 120.0 . . ?
C56 C55 N48 121.1(3) . . ?
C56 C55 C60 118.6(3) . . ?
C60 C55 N48 120.3(3) . . ?
C55 C56 H56 119.0 . . ?
C55 C56 C57 121.9(4) . . ?
C57 C56 H56 119.0 . . ?
C56 C57 H57 120.4 . . ?
C58 C57 C56 119.2(4) . . ?
C58 C57 H57 120.4 . . ?
C57 C58 H58 120.1 . . ?
C59 C58 C57 119.7(4) . . ?
C59 C58 H58 120.1 . . ?
C58 C59 H59 119.3 . . ?
C58 C59 C60 121.4(4) . . ?
C60 C59 H59 119.3 . . ?
C55 C60 C59 119.1(4) . . ?
C55 C60 H60 120.5 . . ?
C59 C60 H60 120.5 . . ?
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 C34 1.346(3) . ?
N1 C35 1.336(3) . ?
N5 C12 1.349(3) . ?
N5 C13 1.334(3) . ?
N2 C16 1.378(3) . ?
N2 C17 1.427(3) . ?
N2 C41 1.396(3) . ?
C3 C10 1.448(4) . ?
C3 C33 1.369(3) . ?
C3 C42 1.486(3) . ?
C4 C36 1.448(3) . ?
C4 C37 1.391(4) . ?
C4 C41 1.411(3) . ?
C1 H1 0.9300 . ?
C1 C2 1.313(10) . ?
C1 C23 1.398(13) . ?
C2 H2 0.9300 . ?
C2 C61 1.390(6) . ?
C61 H61 0.9300 . ?
C61 C62 1.387(6) . ?
C62 N3 1.427(5) . ?
C62 C24 1.407(6) . ?
N3 C6 1.426(3) . ?
N3 C25 1.412(5) . ?
C6 C7 1.389(4) . ?
C6 C31 1.379(4) . ?
C7 H7 0.9300 . ?
C7 C8 1.379(4) . ?
C8 H8 0.9300 . ?
C8 C9 1.393(4) . ?
C9 C10 1.485(3) . ?
C9 C32 1.389(4) . ?
C10 C11 1.375(3) . ?
C11 H11 0.9300 . ?
C11 C12 1.414(3) . ?
C12 C34 1.422(3) . ?
C13 C14 1.434(3) . ?
C13 C35 1.445(3) . ?
C14 H14 0.9300 . ?
C14 C15 1.345(4) . ?
C15 H15 0.9300 . ?
C15 C16 1.419(4) . ?
C16 C36 1.387(3) . ?
C17 C18 1.377(4) . ?
C17 C21 1.370(4) . ?
C18 H18 0.9300 . ?
C18 C19 1.376(4) . ?
C19 H19 0.9300 . ?
C19 C20 1.371(5) . ?
C20 H20 0.9300 . ?
C20 C22 1.369(5) . ?
C21 H21 0.9300 . ?
C21 C22 1.388(4) . ?
C22 H22 0.9300 . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 C24 1.459(10) . ?
C24 H24 0.9300 . ?
C25 C26 1.379(5) . ?
C25 C30 1.384(6) . ?
C26 H26 0.9300 . ?
C26 C27 1.345(8) . ?
C27 H27 0.9300 . ?
C27 C28 1.342(10) . ?
C28 H28 0.9300 . ?
C28 C29 1.425(9) . ?
C29 H29 0.9300 . ?
C29 C30 1.369(6) . ?
C30 H30 0.9300 . ?
C31 H31 0.9300 . ?
C31 C32 1.379(3) . ?
C32 H32 0.9300 . ?
C33 H33 0.9300 . ?
C33 C34 1.414(3) . ?
C35 C36 1.423(3) . ?
C37 H37 0.9300 . ?
C37 C38 1.379(4) . ?
C38 H38 0.9300 . ?
C38 C39 1.390(4) . ?
C39 H39 0.9300 . ?
C39 C40 1.378(4) . ?
C40 H40 0.9300 . ?
C40 C41 1.389(4) . ?
C42 C43 1.397(4) . ?
C42 C47 1.388(4) . ?
C43 H43 0.9300 . ?
C43 C44 1.377(4) . ?
C44 H44 0.9300 . ?
C44 C45 1.379(4) . ?
C45 C46 1.396(4) . ?
C45 N48 1.419(3) . ?
C46 H46 0.9300 . ?
C46 C47 1.381(4) . ?
C47 H47 0.9300 . ?
N48 C49 1.416(4) . ?
N48 C55 1.416(4) . ?
C49 C50 1.381(5) . ?
C49 C54 1.375(6) . ?
C50 H50 0.9300 . ?
C50 C51 1.366(7) . ?
C51 H51 0.9300 . ?
C51 C52 1.360(8) . ?
C52 H52 0.9300 . ?
C52 C53 1.361(8) . ?
C53 H53 0.9300 . ?
C53 C54 1.397(7) . ?
C54 H54 0.9300 . ?
C55 C56 1.368(5) . ?
C55 C60 1.386(4) . ?
C56 H56 0.9300 . ?
C56 C57 1.375(6) . ?
C57 H57 0.9300 . ?
C57 C58 1.375(7) . ?
C58 H58 0.9300 . ?
C58 C59 1.354(7) . ?
C59 H59 0.9300 . ?
C59 C60 1.392(6) . ?
C60 H60 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
N1 C35 C36 C4 0.6(4) . . . . ?
N1 C35 C36 C16 -179.4(2) . . . . ?
N5 C12 C34 N1 2.2(4) . . . . ?
N5 C12 C34 C33 -177.9(2) . . . . ?
N5 C13 C14 C15 176.9(2) . . . . ?
N5 C13 C35 N1 2.2(4) . . . . ?
N5 C13 C35 C36 -177.8(2) . . . . ?
N2 C16 C36 C4 -0.1(3) . . . . ?
N2 C16 C36 C35 179.9(2) . . . . ?
N2 C17 C18 C19 -179.7(3) . . . . ?
N2 C17 C21 C22 -179.6(3) . . . . ?
C3 C10 C11 C12 -2.9(4) . . . . ?
C3 C33 C34 N1 175.9(2) . . . . ?
C3 C33 C34 C12 -4.0(3) . . . . ?
C3 C42 C43 C44 176.6(3) . . . . ?
C3 C42 C47 C46 -174.8(3) . . . . ?
C4 C37 C38 C39 1.2(4) . . . . ?
C1 C2 C61 C62 0.8(7) . . . . ?
C1 C23 C24 C62 -3.0(7) . . . . ?
C2 C1 C23 C24 2.8(10) . . . . ?
C2 C61 C62 N3 179.4(3) . . . . ?
C2 C61 C62 C24 -1.2(6) . . . . ?
C61 C62 N3 C6 -31.9(4) . . . . ?
C61 C62 N3 C25 151.3(3) . . . . ?
C61 C62 C24 C23 2.2(5) . . . . ?
C62 N3 C6 C7 134.2(3) . . . . ?
C62 N3 C6 C31 -48.6(4) . . . . ?
C62 N3 C25 C26 -42.4(5) . . . . ?
C62 N3 C25 C30 138.4(4) . . . . ?
N3 C62 C24 C23 -178.3(3) . . . . ?
N3 C6 C7 C8 175.1(3) . . . . ?
N3 C6 C31 C32 -176.3(3) . . . . ?
N3 C25 C26 C27 -178.7(4) . . . . ?
N3 C25 C30 C29 178.2(4) . . . . ?
C6 N3 C25 C26 140.8(4) . . . . ?
C6 N3 C25 C30 -38.3(5) . . . . ?
C6 C7 C8 C9 0.4(4) . . . . ?
C6 C31 C32 C9 2.0(4) . . . . ?
C7 C6 C31 C32 1.0(4) . . . . ?
C7 C8 C9 C10 -178.0(3) . . . . ?
C7 C8 C9 C32 2.5(4) . . . . ?
C8 C9 C10 C3 47.6(3) . . . . ?
C8 C9 C10 C11 -131.8(3) . . . . ?
C8 C9 C32 C31 -3.7(4) . . . . ?
C9 C10 C11 C12 176.6(2) . . . . ?
C10 C3 C33 C34 0.7(3) . . . . ?
C10 C3 C42 C43 44.2(4) . . . . ?
C10 C3 C42 C47 -139.3(3) . . . . ?
C10 C9 C32 C31 176.8(2) . . . . ?
C10 C11 C12 N5 -178.8(2) . . . . ?
C10 C11 C12 C34 -0.4(4) . . . . ?
C11 C12 C34 N1 -176.1(2) . . . . ?
C11 C12 C34 C33 3.8(3) . . . . ?
C12 N5 C13 C14 -179.4(2) . . . . ?
C12 N5 C13 C35 1.0(3) . . . . ?
C13 N5 C12 C11 175.2(2) . . . . ?
C13 N5 C12 C34 -3.1(3) . . . . ?
C13 C14 C15 C16 0.9(4) . . . . ?
C13 C35 C36 C4 -179.4(2) . . . . ?
C13 C35 C36 C16 0.6(3) . . . . ?
C14 C13 C35 N1 -177.4(2) . . . . ?
C14 C13 C35 C36 2.7(3) . . . . ?
C14 C15 C16 N2 178.9(2) . . . . ?
C14 C15 C16 C36 2.6(4) . . . . ?
C15 C16 C36 C4 176.7(2) . . . . ?
C15 C16 C36 C35 -3.4(3) . . . . ?
C16 N2 C17 C18 52.9(4) . . . . ?
C16 N2 C17 C21 -126.8(3) . . . . ?
C16 N2 C41 C4 0.5(3) . . . . ?
C16 N2 C41 C40 -177.4(3) . . . . ?
C17 N2 C16 C15 14.2(4) . . . . ?
C17 N2 C16 C36 -169.2(2) . . . . ?
C17 N2 C41 C4 169.3(2) . . . . ?
C17 N2 C41 C40 -8.6(4) . . . . ?
C17 C18 C19 C20 -1.1(5) . . . . ?
C17 C21 C22 C20 -0.5(5) . . . . ?
C18 C17 C21 C22 0.7(5) . . . . ?
C18 C19 C20 C22 1.3(6) . . . . ?
C19 C20 C22 C21 -0.5(6) . . . . ?
C21 C17 C18 C19 0.0(5) . . . . ?
C23 C1 C2 C61 -1.7(9) . . . . ?
C24 C62 N3 C6 148.6(3) . . . . ?
C24 C62 N3 C25 -28.1(5) . . . . ?
C25 N3 C6 C7 -48.9(4) . . . . ?
C25 N3 C6 C31 128.3(3) . . . . ?
C25 C26 C27 C28 -0.3(9) . . . . ?
C26 C25 C30 C29 -1.0(7) . . . . ?
C26 C27 C28 C29 0.6(10) . . . . ?
C27 C28 C29 C30 -1.1(10) . . . . ?
C28 C29 C30 C25 1.3(8) . . . . ?
C30 C25 C26 C27 0.5(7) . . . . ?
C31 C6 C7 C8 -2.2(4) . . . . ?
C32 C9 C10 C3 -132.9(3) . . . . ?
C32 C9 C10 C11 47.7(3) . . . . ?
C33 C3 C10 C9 -176.7(2) . . . . ?
C33 C3 C10 C11 2.8(3) . . . . ?
C33 C3 C42 C43 -133.6(3) . . . . ?
C33 C3 C42 C47 42.9(3) . . . . ?
C34 N1 C35 C13 -3.1(3) . . . . ?
C34 N1 C35 C36 176.9(2) . . . . ?
C35 N1 C34 C12 1.0(3) . . . . ?
C35 N1 C34 C33 -178.9(2) . . . . ?
C35 C13 C14 C15 -3.5(4) . . . . ?
C36 C4 C37 C38 -178.8(3) . . . . ?
C36 C4 C41 N2 -0.5(3) . . . . ?
C36 C4 C41 C40 177.6(2) . . . . ?
C37 C4 C36 C16 179.0(3) . . . . ?
C37 C4 C36 C35 -0.9(5) . . . . ?
C37 C4 C41 N2 -179.4(2) . . . . ?
C37 C4 C41 C40 -1.3(4) . . . . ?
C37 C38 C39 C40 -0.6(5) . . . . ?
C38 C39 C40 C41 -1.0(4) . . . . ?
C39 C40 C41 N2 179.6(3) . . . . ?
C39 C40 C41 C4 1.9(4) . . . . ?
C41 N2 C16 C15 -176.9(2) . . . . ?
C41 N2 C16 C36 -0.2(3) . . . . ?
C41 N2 C17 C18 -114.1(3) . . . . ?
C41 N2 C17 C21 66.2(4) . . . . ?
C41 C4 C36 C16 0.4(2) . . . . ?
C41 C4 C36 C35 -179.6(2) . . . . ?
C41 C4 C37 C38 -0.2(4) . . . . ?
C42 C3 C10 C9 5.6(3) . . . . ?
C42 C3 C10 C11 -175.0(2) . . . . ?
C42 C3 C33 C34 178.6(2) . . . . ?
C42 C43 C44 C45 -2.1(5) . . . . ?
C43 C42 C47 C46 1.9(4) . . . . ?
C43 C44 C45 C46 2.2(5) . . . . ?
C43 C44 C45 N48 -178.2(3) . . . . ?
C44 C45 C46 C47 -0.3(5) . . . . ?
C44 C45 N48 C49 -143.3(4) . . . . ?
C44 C45 N48 C55 37.0(5) . . . . ?
C45 C46 C47 C42 -1.7(5) . . . . ?
C45 N48 C49 C50 -128.1(4) . . . . ?
C45 N48 C49 C54 48.6(5) . . . . ?
C45 N48 C55 C56 36.1(5) . . . . ?
C45 N48 C55 C60 -143.5(3) . . . . ?
C46 C45 N48 C49 36.3(5) . . . . ?
C46 C45 N48 C55 -143.4(3) . . . . ?
C47 C42 C43 C44 0.0(4) . . . . ?
N48 C45 C46 C47 -180.0(3) . . . . ?
N48 C49 C50 C51 176.8(4) . . . . ?
N48 C49 C54 C53 -176.2(4) . . . . ?
N48 C55 C56 C57 -177.2(4) . . . . ?
N48 C55 C60 C59 177.9(3) . . . . ?
C49 N48 C55 C56 -143.6(4) . . . . ?
C49 N48 C55 C60 36.8(5) . . . . ?
C49 C50 C51 C52 -0.7(8) . . . . ?
C50 C49 C54 C53 0.6(6) . . . . ?
C50 C51 C52 C53 0.8(9) . . . . ?
C51 C52 C53 C54 -0.1(9) . . . . ?
C52 C53 C54 C49 -0.6(8) . . . . ?
C54 C49 C50 C51 0.0(6) . . . . ?
C55 N48 C49 C50 51.6(5) . . . . ?
C55 N48 C49 C54 -131.7(4) . . . . ?
C55 C56 C57 C58 -0.8(7) . . . . ?
C56 C55 C60 C59 -1.7(5) . . . . ?
C56 C57 C58 C59 -1.6(7) . . . . ?
C57 C58 C59 C60 2.3(6) . . . . ?
C58 C59 C60 C55 -0.7(6) . . . . ?
C60 C55 C56 C57 2.4(6) . . . . ?
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 0.250 -0.173 0.250 361.5 20.5 ?
2 -0.250 0.173 0.750 361.5 20.5 ?
