#------------------------------------------------------------------------------
#$Date: 2025-10-04 13:35:57 +0300 (Sat, 04 Oct 2025) $
#$Revision: 302369 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/59/1575948.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_1575948
loop_
_publ_author_name
'Zeng, Chongyang'
'Liang, Shan'
'Lin, Jieyu'
'Liu, Wei'
'Xie, Zhixin'
'Cai, Wenxuan'
'Redshaw, Carl'
'Feng, Xing'
'Tang, Ben Zhong'
_publ_section_title
;
 Achieving controllable packing mode and broad colour-tunable emission
 via the end group effect in pyrene-based aggregation-induced
 emission luminogens.
;
_journal_issue                   36
_journal_name_full               'Chemical science'
_journal_page_first              16719
_journal_page_last               16728
_journal_paper_doi               10.1039/d5sc03105b
_journal_volume                  16
_journal_year                    2025
_chemical_formula_moiety         '2(C26 H14 F3 N)'
_chemical_formula_sum            'C52 H28 F6 N2'
_chemical_formula_weight         794.76
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2025-03-20
_audit_creation_method
;
Olex2 1.5
(compiled 2025.03.04 svn.red2d20d0 for OlexSys, GUI svn.r7188)
;
_audit_update_record
;
2025-03-25 deposited with the CCDC.	2025-08-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.625(11)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.102(2)
_cell_length_b                   34.566(12)
_cell_length_c                   13.851(5)
_cell_measurement_reflns_used    8338
_cell_measurement_temperature    300.01
_cell_measurement_theta_max      27.57
_cell_measurement_theta_min      2.79
_cell_volume                     3813(2)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      300.01
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1572
_diffrn_reflns_av_unetI/netI     0.0842
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            28890
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.316
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.101
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.385
_exptl_crystal_description       block
_exptl_crystal_F_000             1632
_refine_diff_density_max         0.394
_refine_diff_density_min         -0.323
_refine_diff_density_rms         0.074
_refine_ls_extinction_coef       0.037(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   0.925
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     542
_refine_ls_number_reflns         6698
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      0.937
_refine_ls_R_factor_all          0.1947
_refine_ls_R_factor_gt           0.1421
_refine_ls_shift/su_max          0.087
_refine_ls_shift/su_mean         0.017
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0100P)²+16.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2438
_refine_ls_wR_factor_ref         0.2949
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3920
_reflns_number_total             6698
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5sc03105b2.cif
_cod_data_source_block           mo_pycf3_0m_a
_cod_database_code               1575948
_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.
;
_olex2_refinement_description
;
1. Uiso/Uaniso restraints and constraints
Uanis(N2) \\sim Ueq, Uanis(N1) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.01
Uanis(C48) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C5(H5), C7(H7), C8(H8), C9(H9), C11(H11), C12(H12),
 C17(H17), C22(H22), C23(H23), C25(H25), C26(H26), C28(H28), C29(H29), C31(H31),
  C32(H32), C34(H34), C35(H35), C36(H36), C38(H38), C39(H39), C44(H44),
 C48(H48), C49(H49), C51(H51), C52(H52)
;
_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, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
F1 F 0.5824(7) 0.93016(12) 0.7151(4) 0.1325(17) Uani 1 1 d . . . . .
F2 F 0.6720(7) 0.94065(12) 0.5809(4) 0.153(2) Uani 1 1 d . . . . .
F3 F 0.4115(7) 0.94088(11) 0.5803(4) 0.1332(17) Uani 1 1 d . . . . .
N1 N 0.4735(10) 0.74966(17) 0.3292(5) 0.121(2) Uani 1 1 d . U . . .
C1 C 0.3498(7) 0.67729(15) 0.4701(4) 0.0732(14) Uani 1 1 d . . . . .
H1 H 0.297769 0.696109 0.426972 0.088 Uiso 1 1 calc R U . . .
C2 C 0.3142(8) 0.63823(17) 0.4487(5) 0.0819(16) Uani 1 1 d . . . . .
H2 H 0.241775 0.631370 0.391068 0.098 Uiso 1 1 calc R U . . .
C3 C 0.3878(7) 0.60949(15) 0.5142(4) 0.0731(14) Uani 1 1 d . . . . .
C4 C 0.3487(9) 0.56843(17) 0.4959(5) 0.0925(19) Uani 1 1 d . . . . .
H4 H 0.275419 0.561025 0.439152 0.111 Uiso 1 1 calc R U . . .
C5 C 0.4181(9) 0.54143(17) 0.5607(5) 0.0919(19) Uani 1 1 d . . . . .
H5 H 0.389703 0.515638 0.547594 0.110 Uiso 1 1 calc R U . . .
C6 C 0.5317(8) 0.55047(15) 0.6473(5) 0.0817(17) Uani 1 1 d . . . . .
C7 C 0.6040(10) 0.52276(18) 0.7167(6) 0.099(2) Uani 1 1 d . . . . .
H7 H 0.577368 0.496803 0.705039 0.119 Uiso 1 1 calc R U . . .
C8 C 0.7123(10) 0.53282(18) 0.8007(6) 0.104(2) Uani 1 1 d . . . . .
H8 H 0.755617 0.513630 0.845299 0.125 Uiso 1 1 calc R U . . .
C9 C 0.7598(9) 0.57171(17) 0.8214(5) 0.0900(18) Uani 1 1 d . . . . .
H9 H 0.836209 0.578222 0.877732 0.108 Uiso 1 1 calc R U . . .
C10 C 0.6875(7) 0.60051(14) 0.7537(4) 0.0729(15) Uani 1 1 d . . . . .
C11 C 0.7317(7) 0.64134(16) 0.7723(4) 0.0751(15) Uani 1 1 d . . . . .
H11 H 0.808764 0.648420 0.827838 0.090 Uiso 1 1 calc R U . . .
C12 C 0.6589(7) 0.66888(14) 0.7075(4) 0.0675(13) Uani 1 1 d . . . . .
H12 H 0.688719 0.694610 0.720339 0.081 Uiso 1 1 calc R U . . .
C13 C 0.5395(6) 0.66012(13) 0.6212(4) 0.0604(12) Uani 1 1 d . . . . .
C14 C 0.4610(7) 0.68869(14) 0.5541(4) 0.0641(13) Uani 1 1 d . . . . .
C15 C 0.5002(7) 0.61975(13) 0.6002(4) 0.0633(13) Uani 1 1 d . . . . .
C16 C 0.5747(7) 0.59086(14) 0.6680(4) 0.0679(13) Uani 1 1 d . . . . .
C17 C 0.4900(7) 0.73006(14) 0.5787(4) 0.0700(14) Uani 1 1 d . . . . .
H17 H 0.510484 0.736325 0.645103 0.084 Uiso 1 1 calc R U . . .
C19 C 0.4902(7) 0.76005(14) 0.5148(4) 0.0690(14) Uani 1 1 d . . . . .
C20 C 0.4817(9) 0.75380(16) 0.4125(4) 0.0863(18) Uani 1 1 d . . . . .
C21 C 0.5095(7) 0.80169(13) 0.5454(4) 0.0662(13) Uani 1 1 d . . . . .
C22 C 0.4798(7) 0.81399(15) 0.6365(4) 0.0765(15) Uani 1 1 d . . . . .
H22 H 0.449093 0.796187 0.680337 0.092 Uiso 1 1 calc R U . . .
C23 C 0.4963(8) 0.85344(17) 0.6620(5) 0.0844(17) Uani 1 1 d . . . . .
H23 H 0.475339 0.861750 0.722448 0.101 Uiso 1 1 calc R U . . .
C24 C 0.5435(8) 0.87965(17) 0.5975(5) 0.0834(17) Uani 1 1 d . . . . .
C25 C 0.5749(9) 0.86804(16) 0.5081(5) 0.0914(19) Uani 1 1 d . . . . .
H25 H 0.607407 0.885985 0.465139 0.110 Uiso 1 1 calc R U . . .
C26 C 0.5578(8) 0.82877(16) 0.4818(4) 0.0833(17) Uani 1 1 d . . . . .
H26 H 0.578920 0.820814 0.421077 0.100 Uiso 1 1 calc R U . . .
C27 C 0.5536(11) 0.9229(2) 0.6230(7) 0.109(2) Uani 1 1 d . . . . .
F4 F 0.2210(7) 0.92347(12) 0.7344(4) 0.1311(17) Uani 1 1 d . . . . .
F5 F 0.0405(6) 0.94608(10) 0.6141(3) 0.1252(16) Uani 1 1 d . . . . .
F6 F -0.0347(7) 0.92516(11) 0.7463(4) 0.1409(19) Uani 1 1 d . . . . .
N2 N -0.0252(10) 0.75833(16) 0.3348(4) 0.117(2) Uani 1 1 d . U . . .
C28 C -0.1521(7) 0.68000(15) 0.4629(4) 0.0725(14) Uani 1 1 d . . . . .
H28 H -0.199362 0.699638 0.420787 0.087 Uiso 1 1 calc R U . . .
C29 C -0.1922(8) 0.64139(16) 0.4373(4) 0.0778(15) Uani 1 1 d . . . . .
H29 H -0.263369 0.635526 0.378428 0.093 Uiso 1 1 calc R U . . .
C30 C -0.1227(7) 0.61128(14) 0.5025(4) 0.0674(13) Uani 1 1 d . . . . .
C31 C -0.1662(8) 0.57078(16) 0.4798(5) 0.0853(18) Uani 1 1 d . . . . .
H31 H -0.238573 0.564254 0.421845 0.102 Uiso 1 1 calc R U . . .
C32 C -0.0997(9) 0.54293(17) 0.5440(6) 0.096(2) Uani 1 1 d . . . . .
H32 H -0.129700 0.517364 0.528938 0.115 Uiso 1 1 calc R U . . .
C33 C 0.0124(8) 0.55054(14) 0.6326(5) 0.0763(16) Uani 1 1 d . . . . .
C34 C 0.0807(10) 0.52159(17) 0.6995(6) 0.099(2) Uani 1 1 d . . . . .
H34 H 0.052360 0.495885 0.685090 0.119 Uiso 1 1 calc R U . . .
C35 C 0.1871(10) 0.53019(19) 0.7846(6) 0.101(2) Uani 1 1 d . . . . .
H35 H 0.229243 0.510254 0.827133 0.122 Uiso 1 1 calc R U . . .
C36 C 0.2352(9) 0.56875(17) 0.8101(5) 0.0919(19) Uani 1 1 d . . . . .
H36 H 0.308600 0.574258 0.868346 0.110 Uiso 1 1 calc R U . . .
C37 C 0.1688(7) 0.59879(14) 0.7446(4) 0.0723(14) Uani 1 1 d . . . . .
C38 C 0.2152(7) 0.63879(15) 0.7661(4) 0.0742(14) Uani 1 1 d . . . . .
H38 H 0.291762 0.644742 0.822786 0.089 Uiso 1 1 calc R U . . .
C39 C 0.1484(7) 0.66781(14) 0.7046(4) 0.0668(13) Uani 1 1 d . . . . .
H39 H 0.179696 0.693232 0.720552 0.080 Uiso 1 1 calc R U . . .
C40 C 0.0318(6) 0.66015(12) 0.6162(3) 0.0557(11) Uani 1 1 d . . . . .
C41 C -0.0434(7) 0.68972(13) 0.5498(3) 0.0611(12) Uani 1 1 d . . . . .
C42 C -0.0113(6) 0.62035(12) 0.5905(4) 0.0591(12) Uani 1 1 d . . . . .
C43 C 0.0572(7) 0.59063(12) 0.6567(4) 0.0643(13) Uani 1 1 d . . . . .
C44 C -0.0130(7) 0.73070(13) 0.5797(4) 0.0683(14) Uani 1 1 d . . . . .
H44 H 0.007686 0.735286 0.647059 0.082 Uiso 1 1 calc R U . . .
C45 C -0.0114(7) 0.76270(13) 0.5215(4) 0.0670(13) Uani 1 1 d . . . . .
C46 C -0.0187(9) 0.75910(15) 0.4190(4) 0.0830(17) Uani 1 1 d . . . . .
C47 C 0.0062(7) 0.80284(13) 0.5627(4) 0.0659(13) Uani 1 1 d . . . . .
C48 C -0.0313(8) 0.81139(15) 0.6538(4) 0.0789(16) Uani 1 1 d . U . . .
H48 H -0.068850 0.791838 0.690542 0.095 Uiso 1 1 calc R U . . .
C49 C -0.0134(8) 0.84905(15) 0.6916(5) 0.0836(17) Uani 1 1 d . . . . .
H49 H -0.038307 0.854347 0.753192 0.100 Uiso 1 1 calc R U . . .
C50 C 0.0412(7) 0.87829(14) 0.6374(4) 0.0749(15) Uani 1 1 d . . . . .
C51 C 0.0782(8) 0.87090(15) 0.5471(5) 0.0836(17) Uani 1 1 d . . . . .
H51 H 0.115258 0.890742 0.511061 0.100 Uiso 1 1 calc R U . . .
C52 C 0.0600(7) 0.83293(14) 0.5082(4) 0.0754(15) Uani 1 1 d . . . . .
H52 H 0.083871 0.827943 0.446243 0.090 Uiso 1 1 calc R U . . .
C53 C 0.0650(10) 0.91875(18) 0.6811(6) 0.096(2) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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
C2 C1 H1 119.1 . . ?
C14 C1 H1 119.1 . . ?
C14 C1 C2 121.8(5) . . ?
C1 C2 H2 120.0 . . ?
C1 C2 C3 120.0(6) . . ?
C3 C2 H2 120.0 . . ?
C2 C3 C4 121.5(6) . . ?
C2 C3 C15 120.1(5) . . ?
C15 C3 C4 118.4(5) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 C3 120.5(6) . . ?
C5 C4 H4 119.8 . . ?
C4 C5 H5 118.6 . . ?
C4 C5 C6 122.8(6) . . ?
C6 C5 H5 118.6 . . ?
C5 C6 C16 118.5(6) . . ?
C7 C6 C5 123.8(6) . . ?
C7 C6 C16 117.7(6) . . ?
C6 C7 H7 119.0 . . ?
C8 C7 C6 122.0(6) . . ?
C8 C7 H7 119.0 . . ?
C7 C8 H8 119.2 . . ?
C7 C8 C9 121.5(6) . . ?
C9 C8 H8 119.2 . . ?
C8 C9 H9 121.0 . . ?
C8 C9 C10 118.0(7) . . ?
C10 C9 H9 121.0 . . ?
C9 C10 C11 120.1(6) . . ?
C16 C10 C9 121.3(5) . . ?
C16 C10 C11 118.6(5) . . ?
C10 C11 H11 120.2 . . ?
C12 C11 C10 119.6(5) . . ?
C12 C11 H11 120.2 . . ?
C11 C12 H12 118.4 . . ?
C11 C12 C13 123.2(5) . . ?
C13 C12 H12 118.4 . . ?
C12 C13 C15 117.6(4) . . ?
C14 C13 C12 123.6(4) . . ?
C14 C13 C15 118.8(5) . . ?
C1 C14 C13 119.5(5) . . ?
C1 C14 C17 121.1(5) . . ?
C13 C14 C17 119.2(5) . . ?
C3 C15 C13 119.9(5) . . ?
C3 C15 C16 120.7(5) . . ?
C16 C15 C13 119.4(5) . . ?
C10 C16 C6 119.5(5) . . ?
C10 C16 C15 121.5(5) . . ?
C15 C16 C6 119.0(5) . . ?
C14 C17 H17 116.4 . . ?
C19 C17 C14 127.3(5) . . ?
C19 C17 H17 116.4 . . ?
C17 C19 C20 121.7(5) . . ?
C17 C19 C21 124.0(5) . . ?
C20 C19 C21 114.2(4) . . ?
N1 C20 C19 178.3(7) . . ?
C22 C21 C19 121.5(5) . . ?
C26 C21 C19 119.6(5) . . ?
C26 C21 C22 119.0(5) . . ?
C21 C22 H22 120.1 . . ?
C21 C22 C23 119.9(5) . . ?
C23 C22 H22 120.1 . . ?
C22 C23 H23 120.0 . . ?
C24 C23 C22 120.0(6) . . ?
C24 C23 H23 120.0 . . ?
C23 C24 C27 120.1(6) . . ?
C25 C24 C23 121.0(5) . . ?
C25 C24 C27 118.8(6) . . ?
C24 C25 H25 120.3 . . ?
C24 C25 C26 119.4(6) . . ?
C26 C25 H25 120.3 . . ?
C21 C26 C25 120.8(6) . . ?
C21 C26 H26 119.6 . . ?
C25 C26 H26 119.6 . . ?
F1 C27 F2 109.0(7) . . ?
F1 C27 F3 109.4(7) . . ?
F1 C27 C24 114.4(7) . . ?
F2 C27 C24 110.7(7) . . ?
F3 C27 F2 102.6(7) . . ?
F3 C27 C24 110.1(6) . . ?
C29 C28 H28 119.1 . . ?
C41 C28 H28 119.1 . . ?
C41 C28 C29 121.8(5) . . ?
C28 C29 H29 120.4 . . ?
C28 C29 C30 119.3(5) . . ?
C30 C29 H29 120.4 . . ?
C29 C30 C31 120.7(5) . . ?
C42 C30 C29 120.0(4) . . ?
C42 C30 C31 119.2(5) . . ?
C30 C31 H31 120.4 . . ?
C32 C31 C30 119.2(6) . . ?
C32 C31 H31 120.4 . . ?
C31 C32 H32 118.2 . . ?
C31 C32 C33 123.6(5) . . ?
C33 C32 H32 118.2 . . ?
C32 C33 C43 118.1(5) . . ?
C34 C33 C32 123.5(6) . . ?
C34 C33 C43 118.4(6) . . ?
C33 C34 H34 119.2 . . ?
C35 C34 C33 121.7(6) . . ?
C35 C34 H34 119.1 . . ?
C34 C35 H35 119.2 . . ?
C34 C35 C36 121.6(6) . . ?
C36 C35 H35 119.2 . . ?
C35 C36 H36 120.8 . . ?
C35 C36 C37 118.4(7) . . ?
C37 C36 H36 120.8 . . ?
C36 C37 C38 120.9(6) . . ?
C43 C37 C36 121.0(5) . . ?
C43 C37 C38 118.1(5) . . ?
C37 C38 H38 119.5 . . ?
C39 C38 C37 121.1(5) . . ?
C39 C38 H38 119.5 . . ?
C38 C39 H39 119.2 . . ?
C38 C39 C40 121.6(5) . . ?
C40 C39 H39 119.2 . . ?
C39 C40 C41 123.6(4) . . ?
C39 C40 C42 118.6(4) . . ?
C41 C40 C42 117.7(4) . . ?
C28 C41 C40 120.5(4) . . ?
C28 C41 C44 121.1(5) . . ?
C40 C41 C44 118.2(4) . . ?
C30 C42 C40 120.7(4) . . ?
C30 C42 C43 120.6(4) . . ?
C43 C42 C40 118.7(4) . . ?
C37 C43 C33 118.9(5) . . ?
C37 C43 C42 121.8(4) . . ?
C42 C43 C33 119.3(5) . . ?
C41 C44 H44 115.7 . . ?
C45 C44 C41 128.7(5) . . ?
C45 C44 H44 115.7 . . ?
C44 C45 C46 121.1(5) . . ?
C44 C45 C47 122.3(5) . . ?
C46 C45 C47 116.5(4) . . ?
N2 C46 C45 176.3(6) . . ?
C48 C47 C45 121.6(4) . . ?
C48 C47 C52 118.4(5) . . ?
C52 C47 C45 120.0(5) . . ?
C47 C48 H48 119.5 . . ?
C47 C48 C49 121.0(5) . . ?
C49 C48 H48 119.5 . . ?
C48 C49 H49 120.0 . . ?
C50 C49 C48 119.9(5) . . ?
C50 C49 H49 120.0 . . ?
C49 C50 C53 119.1(5) . . ?
C51 C50 C49 120.6(5) . . ?
C51 C50 C53 120.3(5) . . ?
C50 C51 H51 120.1 . . ?
C50 C51 C52 119.8(5) . . ?
C52 C51 H51 120.1 . . ?
C47 C52 C51 120.3(5) . . ?
C47 C52 H52 119.9 . . ?
C51 C52 H52 119.9 . . ?
F4 C53 C50 111.4(6) . . ?
F5 C53 F4 107.7(6) . . ?
F5 C53 F6 109.1(6) . . ?
F5 C53 C50 112.8(6) . . ?
F6 C53 F4 103.4(6) . . ?
F6 C53 C50 111.9(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
F1 C27 1.279(9) . ?
F2 C27 1.357(9) . ?
F3 C27 1.346(9) . ?
N1 C20 1.152(7) . ?
C1 H1 0.9300 . ?
C1 C2 1.401(7) . ?
C1 C14 1.391(7) . ?
C2 H2 0.9300 . ?
C2 C3 1.402(8) . ?
C3 C4 1.466(7) . ?
C3 C15 1.405(7) . ?
C4 H4 0.9300 . ?
C4 C5 1.343(9) . ?
C5 H5 0.9300 . ?
C5 C6 1.406(9) . ?
C6 C7 1.406(9) . ?
C6 C16 1.454(7) . ?
C7 H7 0.9300 . ?
C7 C8 1.367(10) . ?
C8 H8 0.9300 . ?
C8 C9 1.413(9) . ?
C9 H9 0.9300 . ?
C9 C10 1.418(7) . ?
C10 C11 1.467(7) . ?
C10 C16 1.398(8) . ?
C11 H11 0.9300 . ?
C11 C12 1.365(7) . ?
C12 H12 0.9300 . ?
C12 C13 1.424(7) . ?
C13 C14 1.423(7) . ?
C13 C15 1.449(6) . ?
C14 C17 1.479(7) . ?
C15 C16 1.427(7) . ?
C17 H17 0.9300 . ?
C17 C19 1.363(7) . ?
C19 C20 1.422(7) . ?
C19 C21 1.500(7) . ?
C21 C22 1.394(7) . ?
C21 C26 1.390(7) . ?
C22 H22 0.9300 . ?
C22 C23 1.409(7) . ?
C23 H23 0.9300 . ?
C23 C24 1.376(8) . ?
C24 C25 1.370(8) . ?
C24 C27 1.535(9) . ?
C25 H25 0.9300 . ?
C25 C26 1.406(8) . ?
C26 H26 0.9300 . ?
F4 C53 1.351(8) . ?
F5 C53 1.313(8) . ?
F6 C53 1.337(8) . ?
N2 C46 1.157(7) . ?
C28 H28 0.9300 . ?
C28 C29 1.404(7) . ?
C28 C41 1.395(7) . ?
C29 H29 0.9300 . ?
C29 C30 1.424(7) . ?
C30 C31 1.464(7) . ?
C30 C42 1.411(7) . ?
C31 H31 0.9300 . ?
C31 C32 1.353(9) . ?
C32 H32 0.9300 . ?
C32 C33 1.410(9) . ?
C33 C34 1.406(8) . ?
C33 C43 1.456(7) . ?
C34 H34 0.9300 . ?
C34 C35 1.359(10) . ?
C35 H35 0.9300 . ?
C35 C36 1.415(9) . ?
C36 H36 0.9300 . ?
C36 C37 1.418(7) . ?
C37 C38 1.449(7) . ?
C37 C43 1.404(7) . ?
C38 H38 0.9300 . ?
C38 C39 1.361(7) . ?
C39 H39 0.9300 . ?
C39 C40 1.426(7) . ?
C40 C41 1.434(6) . ?
C40 C42 1.447(6) . ?
C41 C44 1.484(6) . ?
C42 C43 1.420(6) . ?
C44 H44 0.9300 . ?
C44 C45 1.370(6) . ?
C45 C46 1.416(7) . ?
C45 C47 1.497(6) . ?
C47 C48 1.384(7) . ?
C47 C52 1.401(7) . ?
C48 H48 0.9300 . ?
C48 C49 1.401(7) . ?
C49 H49 0.9300 . ?
C49 C50 1.380(8) . ?
C50 C51 1.363(8) . ?
C50 C53 1.522(8) . ?
C51 H51 0.9300 . ?
C51 C52 1.416(7) . ?
C52 H52 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
C1 C2 C3 C4 177.8(5) . . . . ?
C1 C2 C3 C15 -1.5(8) . . . . ?
C1 C14 C17 C19 -34.2(9) . . . . ?
C2 C1 C14 C13 -0.8(8) . . . . ?
C2 C1 C14 C17 -176.5(5) . . . . ?
C2 C3 C4 C5 -178.7(6) . . . . ?
C2 C3 C15 C13 0.2(8) . . . . ?
C2 C3 C15 C16 179.3(5) . . . . ?
C3 C4 C5 C6 -0.9(10) . . . . ?
C3 C15 C16 C6 -0.4(7) . . . . ?
C3 C15 C16 C10 179.7(5) . . . . ?
C4 C3 C15 C13 -179.0(5) . . . . ?
C4 C3 C15 C16 0.1(8) . . . . ?
C4 C5 C6 C7 179.1(6) . . . . ?
C4 C5 C6 C16 0.5(9) . . . . ?
C5 C6 C7 C8 -179.1(6) . . . . ?
C5 C6 C16 C10 -180.0(5) . . . . ?
C5 C6 C16 C15 0.2(8) . . . . ?
C6 C7 C8 C9 -1.2(11) . . . . ?
C7 C6 C16 C10 1.4(8) . . . . ?
C7 C6 C16 C15 -178.5(5) . . . . ?
C7 C8 C9 C10 2.0(10) . . . . ?
C8 C9 C10 C11 179.5(5) . . . . ?
C8 C9 C10 C16 -1.1(9) . . . . ?
C9 C10 C11 C12 -178.8(5) . . . . ?
C9 C10 C16 C6 -0.6(8) . . . . ?
C9 C10 C16 C15 179.3(5) . . . . ?
C10 C11 C12 C13 0.2(8) . . . . ?
C11 C10 C16 C6 178.9(5) . . . . ?
C11 C10 C16 C15 -1.3(8) . . . . ?
C11 C12 C13 C14 178.9(5) . . . . ?
C11 C12 C13 C15 -2.7(7) . . . . ?
C12 C13 C14 C1 177.9(5) . . . . ?
C12 C13 C14 C17 -6.3(7) . . . . ?
C12 C13 C15 C3 -177.8(5) . . . . ?
C12 C13 C15 C16 3.1(7) . . . . ?
C13 C14 C17 C19 150.1(6) . . . . ?
C13 C15 C16 C6 178.7(5) . . . . ?
C13 C15 C16 C10 -1.2(7) . . . . ?
C14 C1 C2 C3 1.8(9) . . . . ?
C14 C13 C15 C3 0.7(7) . . . . ?
C14 C13 C15 C16 -178.4(4) . . . . ?
C14 C17 C19 C20 -8.0(10) . . . . ?
C14 C17 C19 C21 175.7(5) . . . . ?
C15 C3 C4 C5 0.6(9) . . . . ?
C15 C13 C14 C1 -0.4(7) . . . . ?
C15 C13 C14 C17 175.3(4) . . . . ?
C16 C6 C7 C8 -0.5(10) . . . . ?
C16 C10 C11 C12 1.8(8) . . . . ?
C17 C19 C21 C22 -19.1(9) . . . . ?
C17 C19 C21 C26 161.0(6) . . . . ?
C19 C21 C22 C23 -178.9(5) . . . . ?
C19 C21 C26 C25 179.3(6) . . . . ?
C20 C19 C21 C22 164.4(6) . . . . ?
C20 C19 C21 C26 -15.5(8) . . . . ?
C21 C22 C23 C24 -0.7(9) . . . . ?
C22 C21 C26 C25 -0.6(9) . . . . ?
C22 C23 C24 C25 0.0(10) . . . . ?
C22 C23 C24 C27 177.2(6) . . . . ?
C23 C24 C25 C26 0.4(11) . . . . ?
C23 C24 C27 F1 26.5(11) . . . . ?
C23 C24 C27 F2 150.2(7) . . . . ?
C23 C24 C27 F3 -97.0(8) . . . . ?
C24 C25 C26 C21 -0.1(10) . . . . ?
C25 C24 C27 F1 -156.2(7) . . . . ?
C25 C24 C27 F2 -32.6(10) . . . . ?
C25 C24 C27 F3 80.2(9) . . . . ?
C26 C21 C22 C23 1.0(9) . . . . ?
C27 C24 C25 C26 -176.8(6) . . . . ?
C28 C29 C30 C31 178.0(5) . . . . ?
C28 C29 C30 C42 -1.7(8) . . . . ?
C28 C41 C44 C45 -32.6(9) . . . . ?
C29 C28 C41 C40 0.1(8) . . . . ?
C29 C28 C41 C44 -175.0(5) . . . . ?
C29 C30 C31 C32 -179.1(6) . . . . ?
C29 C30 C42 C40 0.9(7) . . . . ?
C29 C30 C42 C43 179.2(5) . . . . ?
C30 C31 C32 C33 -0.8(10) . . . . ?
C30 C42 C43 C33 0.5(7) . . . . ?
C30 C42 C43 C37 179.8(5) . . . . ?
C31 C30 C42 C40 -178.8(5) . . . . ?
C31 C30 C42 C43 -0.5(7) . . . . ?
C31 C32 C33 C34 179.7(6) . . . . ?
C31 C32 C33 C43 0.9(9) . . . . ?
C32 C33 C34 C35 -179.3(6) . . . . ?
C32 C33 C43 C37 -180.0(5) . . . . ?
C32 C33 C43 C42 -0.7(8) . . . . ?
C33 C34 C35 C36 -0.3(11) . . . . ?
C34 C33 C43 C37 1.2(8) . . . . ?
C34 C33 C43 C42 -179.6(5) . . . . ?
C34 C35 C36 C37 0.4(10) . . . . ?
C35 C36 C37 C38 -179.2(6) . . . . ?
C35 C36 C37 C43 0.3(9) . . . . ?
C36 C37 C38 C39 -178.4(5) . . . . ?
C36 C37 C43 C33 -1.1(8) . . . . ?
C36 C37 C43 C42 179.7(5) . . . . ?
C37 C38 C39 C40 -0.6(8) . . . . ?
C38 C37 C43 C33 178.4(5) . . . . ?
C38 C37 C43 C42 -0.8(8) . . . . ?
C38 C39 C40 C41 179.2(5) . . . . ?
C38 C39 C40 C42 -2.1(7) . . . . ?
C39 C40 C41 C28 177.7(5) . . . . ?
C39 C40 C41 C44 -7.1(7) . . . . ?
C39 C40 C42 C30 -178.3(4) . . . . ?
C39 C40 C42 C43 3.4(7) . . . . ?
C40 C41 C44 C45 152.3(6) . . . . ?
C40 C42 C43 C33 178.9(4) . . . . ?
C40 C42 C43 C37 -1.9(7) . . . . ?
C41 C28 C29 C30 1.2(8) . . . . ?
C41 C40 C42 C30 0.4(7) . . . . ?
C41 C40 C42 C43 -178.0(4) . . . . ?
C41 C44 C45 C46 -8.5(10) . . . . ?
C41 C44 C45 C47 174.4(5) . . . . ?
C42 C30 C31 C32 0.6(8) . . . . ?
C42 C40 C41 C28 -0.9(7) . . . . ?
C42 C40 C41 C44 174.3(4) . . . . ?
C43 C33 C34 C35 -0.5(9) . . . . ?
C43 C37 C38 C39 2.1(8) . . . . ?
C44 C45 C47 C48 -21.0(9) . . . . ?
C44 C45 C47 C52 159.7(6) . . . . ?
C45 C47 C48 C49 179.7(6) . . . . ?
C45 C47 C52 C51 -179.5(5) . . . . ?
C46 C45 C47 C48 161.9(6) . . . . ?
C46 C45 C47 C52 -17.4(8) . . . . ?
C47 C48 C49 C50 0.4(10) . . . . ?
C48 C47 C52 C51 1.2(9) . . . . ?
C48 C49 C50 C51 0.0(10) . . . . ?
C48 C49 C50 C53 -178.1(6) . . . . ?
C49 C50 C51 C52 0.2(10) . . . . ?
C49 C50 C53 F4 88.2(8) . . . . ?
C49 C50 C53 F5 -150.5(6) . . . . ?
C49 C50 C53 F6 -27.0(10) . . . . ?
C50 C51 C52 C47 -0.8(9) . . . . ?
C51 C50 C53 F4 -89.9(8) . . . . ?
C51 C50 C53 F5 31.4(10) . . . . ?
C51 C50 C53 F6 154.9(7) . . . . ?
C52 C47 C48 C49 -1.0(9) . . . . ?
C53 C50 C51 C52 178.3(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 0.178 -0.006 0.487 9.2 0.7 ?
2 0.178 0.506 0.988 9.2 0.7 ?
3 0.822 0.006 0.513 9.2 0.7 ?
4 0.822 0.494 0.012 9.2 0.7 ?
