#------------------------------------------------------------------------------
#$Date: 2024-11-04 13:13:20 +0200 (Mon, 04 Nov 2024) $
#$Revision: 295752 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/30/1573007.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_1573007
loop_
_publ_author_name
'Mo, Xuechao'
'Chen, Guohao'
'Li, Yulan'
'Xiao, Biao'
'Chen, Xuefeng'
'Yin, Xiaojun'
'Yang, Chuluo'
_publ_section_title
;
 Enhanced chiroptical activity for narrow deep-blue emission in axial
 chiral frameworks via three-dimensional interlocking.
;
_journal_issue                   42
_journal_name_full               'Chemical science'
_journal_page_first              17663
_journal_page_last               17670
_journal_paper_doi               10.1039/d4sc05056h
_journal_volume                  15
_journal_year                    2024
_chemical_absolute_configuration ad
_chemical_formula_moiety         '2(C H2 Cl2), C40 H26 N2'
_chemical_formula_sum            'C42 H30 Cl4 N2'
_chemical_formula_weight         704.48
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-05-25
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2024-07-23 deposited with the CCDC.	2024-10-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.8033(8)
_cell_length_b                   11.2205(12)
_cell_length_c                   38.855(4)
_cell_measurement_reflns_used    9905
_cell_measurement_temperature    170.00
_cell_measurement_theta_max      60.327
_cell_measurement_theta_min      3.567
_cell_volume                     3402.0(6)
_computing_cell_refinement       'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_data_collection       'Bruker Instrument Service vV6.2.14'
_computing_data_reduction        'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      170.00
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_reflns_av_R_equivalents  0.0865
_diffrn_reflns_av_unetI/netI     0.0592
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       50
_diffrn_reflns_limit_l_min       -50
_diffrn_reflns_number            50325
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         60.919
_diffrn_reflns_theta_min         3.567
_diffrn_source_current           3.57
_diffrn_source_power             0.24954300000000001
_diffrn_source_voltage           69.9
_exptl_absorpt_coefficient_mu    2.267
_exptl_absorpt_correction_T_max  0.7519
_exptl_absorpt_correction_T_min  0.5528
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1760 before and 0.1180 after correction.
The Ratio of minimum to maximum transmission is 0.7352.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.375
_exptl_crystal_description       plate
_exptl_crystal_F_000             1456
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.867
_refine_diff_density_min         -0.901
_refine_diff_density_rms         0.067
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.03(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     434
_refine_ls_number_reflns         7833
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0748
_refine_ls_R_factor_gt           0.0611
_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)+(0.0728P)²+2.1627P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1502
_refine_ls_wR_factor_ref         0.1596
_reflns_Friedel_coverage         0.757
_reflns_Friedel_fraction_full    0.996
_reflns_Friedel_fraction_max     0.991
_reflns_number_gt                6411
_reflns_number_total             7833
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4sc05056h2.cif
_cod_data_source_block           230523_s_bcz_ph_0519_0m
_cod_database_code               1573007
_shelx_shelxl_version_number     2019/2
_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   0.876
_shelx_estimated_absorpt_t_min   0.713
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.97(3)
 0.03(3)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
3.a Secondary CH2 refined with riding coordinates:
 C41(H41A,H41B), C42(H42A,H42B), C33(H33A,H33B), C40(H40A,H40B)
3.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C12(H12), C13(H13), C14(H14), C15(H15),
 C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C26(H26), C29(H29), C30(H30),
  C31(H31), C32(H32), C35(H35), C36(H36), C37(H37), C38(H38)
;
_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+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl3 Cl 0.32235(17) 0.77848(12) 0.59150(3) 0.0505(3) Uani 1 1 d . . . . .
Cl4 Cl 0.2694(3) 0.97766(17) 0.63841(7) 0.1065(8) Uani 1 1 d . . . . .
C41 C 0.3944(9) 0.9146(6) 0.60724(18) 0.0679(18) Uani 1 1 d . . . . .
H41A H 0.511160 0.903358 0.616651 0.081 Uiso 1 1 calc R U . . .
H41B H 0.403142 0.971080 0.587752 0.081 Uiso 1 1 calc R U . . .
Cl5 Cl 1.0793(3) 0.5396(4) 0.72057(7) 0.1395(13) Uani 1 1 d . . . . .
Cl6 Cl 0.8152(3) 0.5243(2) 0.77272(4) 0.0874(6) Uani 1 1 d . . . . .
C42 C 0.8639(8) 0.5278(8) 0.72907(16) 0.0734(19) Uani 1 1 d . . . . .
H42A H 0.819780 0.454194 0.718176 0.088 Uiso 1 1 calc R U . . .
H42B H 0.803944 0.596232 0.718410 0.088 Uiso 1 1 calc R U . . .
N1 N 0.8695(4) 0.7595(3) 0.59590(8) 0.0266(7) Uani 1 1 d . . . . .
N2 N 0.7007(4) 0.4625(3) 0.63321(8) 0.0257(7) Uani 1 1 d . . . . .
C1 C 0.6903(6) 0.9759(4) 0.53788(11) 0.0325(9) Uani 1 1 d . . . . .
H1 H 0.641526 0.974623 0.515482 0.039 Uiso 1 1 calc R U . . .
C2 C 0.6995(6) 1.0811(4) 0.55618(12) 0.0379(10) Uani 1 1 d . . . . .
H2 H 0.659125 1.153029 0.546170 0.045 Uiso 1 1 calc R U . . .
C3 C 0.7678(6) 1.0820(4) 0.58924(13) 0.0411(11) Uani 1 1 d . . . . .
H3 H 0.773163 1.155351 0.601425 0.049 Uiso 1 1 calc R U . . .
C4 C 0.8283(6) 0.9796(4) 0.60499(11) 0.0336(9) Uani 1 1 d . . . . .
H4 H 0.874232 0.981567 0.627626 0.040 Uiso 1 1 calc R U . . .
C5 C 0.8193(5) 0.8735(3) 0.58636(10) 0.0274(8) Uani 1 1 d . . . . .
C6 C 0.7535(5) 0.8715(4) 0.55266(10) 0.0279(8) Uani 1 1 d . . . . .
C7 C 0.7653(5) 0.7499(3) 0.54096(10) 0.0254(8) Uani 1 1 d . . . . .
C8 C 0.8401(5) 0.6819(3) 0.56819(9) 0.0246(8) Uani 1 1 d . . . . .
C9 C 0.8699(5) 0.5607(3) 0.56515(10) 0.0236(8) Uani 1 1 d . . . . .
C10 C 0.8231(5) 0.5059(3) 0.53319(9) 0.0243(7) Uani 1 1 d . . . . .
C11 C 0.7437(5) 0.5732(4) 0.50627(10) 0.0260(8) Uani 1 1 d . . . . .
C12 C 0.7165(5) 0.6964(4) 0.51052(10) 0.0265(8) Uani 1 1 d . . . . .
H12 H 0.665260 0.742002 0.492680 0.032 Uiso 1 1 calc R U . . .
C13 C 0.6884(6) 0.5148(4) 0.47570(10) 0.0335(9) Uani 1 1 d . . . . .
H13 H 0.633150 0.559306 0.458114 0.040 Uiso 1 1 calc R U . . .
C14 C 0.7141(6) 0.3952(4) 0.47141(11) 0.0381(10) Uani 1 1 d . . . . .
H14 H 0.675446 0.357142 0.451000 0.046 Uiso 1 1 calc R U . . .
C15 C 0.7971(6) 0.3285(4) 0.49693(11) 0.0349(10) Uani 1 1 d . . . . .
H15 H 0.817653 0.245954 0.493372 0.042 Uiso 1 1 calc R U . . .
C16 C 0.8492(5) 0.3816(4) 0.52712(11) 0.0292(8) Uani 1 1 d . . . . .
H16 H 0.903612 0.334574 0.544273 0.035 Uiso 1 1 calc R U . . .
C17 C 1.2245(5) 0.4912(4) 0.55995(10) 0.0281(8) Uani 1 1 d . . . . .
H17 H 1.179795 0.553647 0.546093 0.034 Uiso 1 1 calc R U . . .
C18 C 1.3870(5) 0.4504(4) 0.55391(11) 0.0330(9) Uani 1 1 d . . . . .
H18 H 1.454082 0.485491 0.536213 0.040 Uiso 1 1 calc R U . . .
C19 C 1.4556(5) 0.3565(4) 0.57376(12) 0.0348(10) Uani 1 1 d . . . . .
H19 H 1.567808 0.327756 0.569166 0.042 Uiso 1 1 calc R U . . .
C20 C 1.3605(5) 0.3068(4) 0.59961(12) 0.0328(9) Uani 1 1 d . . . . .
H20 H 1.407591 0.243459 0.612796 0.039 Uiso 1 1 calc R U . . .
C21 C 1.1936(5) 0.3480(4) 0.60705(10) 0.0271(8) Uani 1 1 d . . . . .
C22 C 1.1209(5) 0.4419(4) 0.58664(10) 0.0256(8) Uani 1 1 d . . . . .
C23 C 0.9498(5) 0.4829(3) 0.59194(10) 0.0236(7) Uani 1 1 d . . . . .
C24 C 0.8634(5) 0.4366(3) 0.62012(10) 0.0250(8) Uani 1 1 d . . . . .
C25 C 0.9338(5) 0.3403(4) 0.64010(10) 0.0266(8) Uani 1 1 d . . . . .
C26 C 1.0946(5) 0.2972(4) 0.63346(10) 0.0294(8) Uani 1 1 d . . . . .
H26 H 1.139196 0.233143 0.646689 0.035 Uiso 1 1 calc R U . . .
C27 C 0.8030(6) 0.3057(4) 0.66476(10) 0.0300(9) Uani 1 1 d . . . . .
C28 C 0.6641(5) 0.3830(4) 0.65964(10) 0.0283(8) Uani 1 1 d . . . . .
C29 C 0.5150(6) 0.3723(4) 0.67901(11) 0.0347(10) Uani 1 1 d . . . . .
H29 H 0.421845 0.425729 0.675907 0.042 Uiso 1 1 calc R U . . .
C30 C 0.5072(7) 0.2815(5) 0.70289(12) 0.0448(12) Uani 1 1 d . . . . .
H30 H 0.405865 0.271647 0.716149 0.054 Uiso 1 1 calc R U . . .
C31 C 0.6442(8) 0.2040(5) 0.70804(13) 0.0493(13) Uani 1 1 d . . . . .
H31 H 0.635077 0.142544 0.724770 0.059 Uiso 1 1 calc R U . . .
C32 C 0.7924(7) 0.2152(4) 0.68919(11) 0.0411(11) Uani 1 1 d . . . . .
H32 H 0.885691 0.162286 0.692760 0.049 Uiso 1 1 calc R U . . .
C33 C 0.5951(5) 0.5679(3) 0.62683(10) 0.0252(8) Uani 1 1 d . . . . .
H33A H 0.473025 0.543970 0.626495 0.030 Uiso 1 1 calc R U . . .
H33B H 0.623640 0.600480 0.603848 0.030 Uiso 1 1 calc R U . . .
C34 C 0.6194(6) 0.6650(4) 0.65355(10) 0.0299(9) Uani 1 1 d . . . . .
C35 C 0.4848(7) 0.6842(4) 0.67682(12) 0.0420(11) Uani 1 1 d . . . . .
H35 H 0.382518 0.638780 0.674847 0.050 Uiso 1 1 calc R U . . .
C36 C 0.4992(9) 0.7688(5) 0.70266(14) 0.0577(16) Uani 1 1 d . . . . .
H36 H 0.406873 0.780613 0.718221 0.069 Uiso 1 1 calc R U . . .
C37 C 0.6448(9) 0.8352(5) 0.70599(13) 0.0578(16) Uani 1 1 d . . . . .
H37 H 0.654795 0.892168 0.723974 0.069 Uiso 1 1 calc R U . . .
C38 C 0.7788(8) 0.8186(4) 0.68271(12) 0.0449(12) Uani 1 1 d . . . . .
H38 H 0.880337 0.864600 0.685075 0.054 Uiso 1 1 calc R U . . .
C39 C 0.7670(6) 0.7359(4) 0.65605(10) 0.0313(9) Uani 1 1 d . . . . .
C40 C 0.9160(5) 0.7281(4) 0.63124(10) 0.0290(8) Uani 1 1 d . . . . .
H40A H 1.008083 0.782251 0.639165 0.035 Uiso 1 1 calc R U . . .
H40B H 0.961965 0.645907 0.631533 0.035 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 0.0137 0.0067 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3281 0.5435 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 '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
Cl3 C41 H41A 108.4 . . ?
Cl3 C41 H41B 108.4 . . ?
Cl4 C41 Cl3 115.4(4) . . ?
Cl4 C41 H41A 108.4 . . ?
Cl4 C41 H41B 108.4 . . ?
H41A C41 H41B 107.5 . . ?
Cl5 C42 Cl6 113.8(4) . . ?
Cl5 C42 H42A 108.8 . . ?
Cl5 C42 H42B 108.8 . . ?
Cl6 C42 H42A 108.8 . . ?
Cl6 C42 H42B 108.8 . . ?
H42A C42 H42B 107.7 . . ?
C5 N1 C8 108.7(3) . . ?
C5 N1 C40 122.8(3) . . ?
C8 N1 C40 127.7(3) . . ?
C24 N2 C33 128.1(3) . . ?
C28 N2 C24 108.8(3) . . ?
C28 N2 C33 121.9(3) . . ?
C2 C1 H1 120.4 . . ?
C2 C1 C6 119.2(4) . . ?
C6 C1 H1 120.4 . . ?
C1 C2 H2 119.9 . . ?
C1 C2 C3 120.2(4) . . ?
C3 C2 H2 119.9 . . ?
C2 C3 H3 118.9 . . ?
C4 C3 C2 122.2(4) . . ?
C4 C3 H3 118.9 . . ?
C3 C4 H4 121.2 . . ?
C3 C4 C5 117.5(4) . . ?
C5 C4 H4 121.2 . . ?
N1 C5 C4 129.3(4) . . ?
N1 C5 C6 109.7(3) . . ?
C4 C5 C6 121.0(4) . . ?
C1 C6 C5 119.9(4) . . ?
C1 C6 C7 133.5(4) . . ?
C5 C6 C7 106.6(4) . . ?
C8 C7 C6 107.4(3) . . ?
C12 C7 C6 131.6(4) . . ?
C12 C7 C8 121.0(4) . . ?
N1 C8 C7 107.7(3) . . ?
C9 C8 N1 130.3(4) . . ?
C9 C8 C7 122.0(3) . . ?
C8 C9 C10 116.9(3) . . ?
C8 C9 C23 125.7(3) . . ?
C10 C9 C23 117.3(3) . . ?
C11 C10 C9 121.2(3) . . ?
C16 C10 C9 121.7(4) . . ?
C16 C10 C11 117.1(4) . . ?
C12 C11 C10 119.8(4) . . ?
C12 C11 C13 120.3(4) . . ?
C13 C11 C10 119.9(4) . . ?
C7 C12 C11 119.1(4) . . ?
C7 C12 H12 120.5 . . ?
C11 C12 H12 120.5 . . ?
C11 C13 H13 119.7 . . ?
C14 C13 C11 120.6(4) . . ?
C14 C13 H13 119.7 . . ?
C13 C14 H14 119.8 . . ?
C13 C14 C15 120.4(4) . . ?
C15 C14 H14 119.8 . . ?
C14 C15 H15 119.7 . . ?
C16 C15 C14 120.5(4) . . ?
C16 C15 H15 119.7 . . ?
C10 C16 H16 119.3 . . ?
C15 C16 C10 121.4(4) . . ?
C15 C16 H16 119.3 . . ?
C18 C17 H17 119.3 . . ?
C18 C17 C22 121.3(4) . . ?
C22 C17 H17 119.3 . . ?
C17 C18 H18 119.7 . . ?
C17 C18 C19 120.5(4) . . ?
C19 C18 H18 119.7 . . ?
C18 C19 H19 120.0 . . ?
C20 C19 C18 120.0(4) . . ?
C20 C19 H19 120.0 . . ?
C19 C20 H20 119.4 . . ?
C19 C20 C21 121.2(4) . . ?
C21 C20 H20 119.4 . . ?
C20 C21 C22 119.5(4) . . ?
C26 C21 C20 121.6(4) . . ?
C26 C21 C22 118.9(4) . . ?
C17 C22 C21 117.5(3) . . ?
C17 C22 C23 120.6(4) . . ?
C23 C22 C21 121.8(4) . . ?
C22 C23 C9 118.6(3) . . ?
C24 C23 C9 124.5(3) . . ?
C24 C23 C22 116.6(3) . . ?
N2 C24 C25 107.8(3) . . ?
C23 C24 N2 130.6(3) . . ?
C23 C24 C25 121.5(3) . . ?
C24 C25 C27 106.7(3) . . ?
C26 C25 C24 120.8(4) . . ?
C26 C25 C27 132.4(4) . . ?
C21 C26 H26 120.0 . . ?
C25 C26 C21 119.9(4) . . ?
C25 C26 H26 120.0 . . ?
C28 C27 C25 106.5(3) . . ?
C32 C27 C25 133.3(4) . . ?
C32 C27 C28 120.1(4) . . ?
N2 C28 C27 110.0(3) . . ?
N2 C28 C29 128.8(4) . . ?
C29 C28 C27 121.1(4) . . ?
C28 C29 H29 121.1 . . ?
C30 C29 C28 117.7(4) . . ?
C30 C29 H29 121.1 . . ?
C29 C30 H30 119.2 . . ?
C29 C30 C31 121.6(5) . . ?
C31 C30 H30 119.2 . . ?
C30 C31 H31 119.6 . . ?
C32 C31 C30 120.8(4) . . ?
C32 C31 H31 119.6 . . ?
C27 C32 H32 120.6 . . ?
C31 C32 C27 118.7(5) . . ?
C31 C32 H32 120.6 . . ?
N2 C33 H33A 108.9 . . ?
N2 C33 H33B 108.9 . . ?
N2 C33 C34 113.2(3) . . ?
H33A C33 H33B 107.7 . . ?
C34 C33 H33A 108.9 . . ?
C34 C33 H33B 108.9 . . ?
C35 C34 C33 117.3(4) . . ?
C39 C34 C33 123.8(4) . . ?
C39 C34 C35 118.9(4) . . ?
C34 C35 H35 119.6 . . ?
C36 C35 C34 120.7(5) . . ?
C36 C35 H35 119.6 . . ?
C35 C36 H36 119.7 . . ?
C37 C36 C35 120.7(5) . . ?
C37 C36 H36 119.7 . . ?
C36 C37 H37 120.4 . . ?
C36 C37 C38 119.3(5) . . ?
C38 C37 H37 120.4 . . ?
C37 C38 H38 119.3 . . ?
C39 C38 C37 121.4(5) . . ?
C39 C38 H38 119.3 . . ?
C34 C39 C40 123.7(4) . . ?
C38 C39 C34 118.9(4) . . ?
C38 C39 C40 117.4(4) . . ?
N1 C40 C39 113.2(3) . . ?
N1 C40 H40A 108.9 . . ?
N1 C40 H40B 108.9 . . ?
C39 C40 H40A 108.9 . . ?
C39 C40 H40B 108.9 . . ?
H40A C40 H40B 107.8 . . ?
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
Cl3 C41 1.738(6) . ?
Cl4 C41 1.709(7) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
Cl5 C42 1.718(7) . ?
Cl6 C42 1.738(7) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
N1 C5 1.389(5) . ?
N1 C8 1.404(5) . ?
N1 C40 1.463(5) . ?
N2 C24 1.398(5) . ?
N2 C28 1.390(5) . ?
N2 C33 1.463(5) . ?
C1 H1 0.9500 . ?
C1 C2 1.379(6) . ?
C1 C6 1.395(6) . ?
C2 H2 0.9500 . ?
C2 C3 1.391(7) . ?
C3 H3 0.9500 . ?
C3 C4 1.385(6) . ?
C4 H4 0.9500 . ?
C4 C5 1.395(6) . ?
C5 C6 1.407(6) . ?
C6 C7 1.442(6) . ?
C7 C8 1.429(5) . ?
C7 C12 1.380(5) . ?
C8 C9 1.384(5) . ?
C9 C10 1.433(5) . ?
C9 C23 1.494(5) . ?
C10 C11 1.431(5) . ?
C10 C16 1.430(5) . ?
C11 C12 1.408(6) . ?
C11 C13 1.424(6) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C13 C14 1.366(6) . ?
C14 H14 0.9500 . ?
C14 C15 1.401(7) . ?
C15 H15 0.9500 . ?
C15 C16 1.377(6) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C17 C18 1.368(6) . ?
C17 C22 1.427(6) . ?
C18 H18 0.9500 . ?
C18 C19 1.411(7) . ?
C19 H19 0.9500 . ?
C19 C20 1.367(7) . ?
C20 H20 0.9500 . ?
C20 C21 1.412(6) . ?
C21 C22 1.436(6) . ?
C21 C26 1.405(6) . ?
C22 C23 1.428(5) . ?
C23 C24 1.387(5) . ?
C24 C25 1.440(5) . ?
C25 C26 1.369(6) . ?
C25 C27 1.452(6) . ?
C26 H26 0.9500 . ?
C27 C28 1.402(6) . ?
C27 C32 1.393(6) . ?
C28 C29 1.391(6) . ?
C29 H29 0.9500 . ?
C29 C30 1.379(7) . ?
C30 H30 0.9500 . ?
C30 C31 1.393(8) . ?
C31 H31 0.9500 . ?
C31 C32 1.375(7) . ?
C32 H32 0.9500 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.517(6) . ?
C34 C35 1.403(6) . ?
C34 C39 1.402(6) . ?
C35 H35 0.9500 . ?
C35 C36 1.386(8) . ?
C36 H36 0.9500 . ?
C36 C37 1.365(9) . ?
C37 H37 0.9500 . ?
C37 C38 1.395(8) . ?
C38 H38 0.9500 . ?
C38 C39 1.394(6) . ?
C39 C40 1.513(6) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
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 C5 C6 C1 178.2(4) . . . . ?
N1 C5 C6 C7 -0.4(5) . . . . ?
N1 C8 C9 C10 179.2(4) . . . . ?
N1 C8 C9 C23 -2.2(6) . . . . ?
N2 C24 C25 C26 -178.8(4) . . . . ?
N2 C24 C25 C27 2.6(4) . . . . ?
N2 C28 C29 C30 176.9(4) . . . . ?
N2 C33 C34 C35 -108.3(4) . . . . ?
N2 C33 C34 C39 72.0(5) . . . . ?
C1 C2 C3 C4 0.0(7) . . . . ?
C1 C6 C7 C8 -178.8(4) . . . . ?
C1 C6 C7 C12 0.0(8) . . . . ?
C2 C1 C6 C5 2.5(6) . . . . ?
C2 C1 C6 C7 -179.3(4) . . . . ?
C2 C3 C4 C5 0.3(7) . . . . ?
C3 C4 C5 N1 -179.7(4) . . . . ?
C3 C4 C5 C6 0.9(6) . . . . ?
C4 C5 C6 C1 -2.3(6) . . . . ?
C4 C5 C6 C7 179.1(4) . . . . ?
C5 N1 C8 C7 -1.4(4) . . . . ?
C5 N1 C8 C9 179.6(4) . . . . ?
C5 N1 C40 C39 66.1(5) . . . . ?
C5 C6 C7 C8 -0.5(4) . . . . ?
C5 C6 C7 C12 178.3(4) . . . . ?
C6 C1 C2 C3 -1.3(7) . . . . ?
C6 C7 C8 N1 1.2(4) . . . . ?
C6 C7 C8 C9 -179.8(3) . . . . ?
C6 C7 C12 C11 -179.7(4) . . . . ?
C7 C8 C9 C10 0.3(5) . . . . ?
C7 C8 C9 C23 178.9(3) . . . . ?
C8 N1 C5 C4 -178.3(4) . . . . ?
C8 N1 C5 C6 1.2(4) . . . . ?
C8 N1 C40 C39 -102.5(4) . . . . ?
C8 C7 C12 C11 -1.0(6) . . . . ?
C8 C9 C10 C11 -2.2(5) . . . . ?
C8 C9 C10 C16 179.6(4) . . . . ?
C8 C9 C23 C22 -106.9(4) . . . . ?
C8 C9 C23 C24 80.4(5) . . . . ?
C9 C10 C11 C12 2.4(5) . . . . ?
C9 C10 C11 C13 -175.9(3) . . . . ?
C9 C10 C16 C15 177.1(4) . . . . ?
C9 C23 C24 N2 -10.8(6) . . . . ?
C9 C23 C24 C25 164.5(4) . . . . ?
C10 C9 C23 C22 71.7(5) . . . . ?
C10 C9 C23 C24 -101.0(4) . . . . ?
C10 C11 C12 C7 -0.8(6) . . . . ?
C10 C11 C13 C14 -1.6(6) . . . . ?
C11 C10 C16 C15 -1.2(6) . . . . ?
C11 C13 C14 C15 -0.7(7) . . . . ?
C12 C7 C8 N1 -177.8(3) . . . . ?
C12 C7 C8 C9 1.3(6) . . . . ?
C12 C11 C13 C14 -179.9(4) . . . . ?
C13 C11 C12 C7 177.5(4) . . . . ?
C13 C14 C15 C16 2.0(7) . . . . ?
C14 C15 C16 C10 -1.0(7) . . . . ?
C16 C10 C11 C12 -179.2(4) . . . . ?
C16 C10 C11 C13 2.5(5) . . . . ?
C17 C18 C19 C20 -1.0(6) . . . . ?
C17 C22 C23 C9 11.6(5) . . . . ?
C17 C22 C23 C24 -175.1(3) . . . . ?
C18 C17 C22 C21 0.2(6) . . . . ?
C18 C17 C22 C23 -178.1(4) . . . . ?
C18 C19 C20 C21 -0.2(6) . . . . ?
C19 C20 C21 C22 1.4(6) . . . . ?
C19 C20 C21 C26 179.7(4) . . . . ?
C20 C21 C22 C17 -1.4(5) . . . . ?
C20 C21 C22 C23 176.9(4) . . . . ?
C20 C21 C26 C25 179.4(4) . . . . ?
C21 C22 C23 C9 -166.6(3) . . . . ?
C21 C22 C23 C24 6.6(5) . . . . ?
C22 C17 C18 C19 1.0(6) . . . . ?
C22 C21 C26 C25 -2.2(6) . . . . ?
C22 C23 C24 N2 176.4(4) . . . . ?
C22 C23 C24 C25 -8.3(5) . . . . ?
C23 C9 C10 C11 179.1(3) . . . . ?
C23 C9 C10 C16 0.8(5) . . . . ?
C23 C24 C25 C26 5.0(6) . . . . ?
C23 C24 C25 C27 -173.7(3) . . . . ?
C24 N2 C28 C27 1.2(4) . . . . ?
C24 N2 C28 C29 -177.2(4) . . . . ?
C24 N2 C33 C34 -93.3(4) . . . . ?
C24 C25 C26 C21 0.6(6) . . . . ?
C24 C25 C27 C28 -1.8(4) . . . . ?
C24 C25 C27 C32 175.7(5) . . . . ?
C25 C27 C28 N2 0.4(5) . . . . ?
C25 C27 C28 C29 179.0(4) . . . . ?
C25 C27 C32 C31 -177.5(5) . . . . ?
C26 C21 C22 C17 -179.8(4) . . . . ?
C26 C21 C22 C23 -1.5(6) . . . . ?
C26 C25 C27 C28 179.7(4) . . . . ?
C26 C25 C27 C32 -2.7(8) . . . . ?
C27 C25 C26 C21 178.8(4) . . . . ?
C27 C28 C29 C30 -1.4(7) . . . . ?
C28 N2 C24 C23 173.4(4) . . . . ?
C28 N2 C24 C25 -2.4(4) . . . . ?
C28 N2 C33 C34 73.0(5) . . . . ?
C28 C27 C32 C31 -0.2(7) . . . . ?
C28 C29 C30 C31 1.1(7) . . . . ?
C29 C30 C31 C32 -0.3(9) . . . . ?
C30 C31 C32 C27 -0.1(8) . . . . ?
C32 C27 C28 N2 -177.5(4) . . . . ?
C32 C27 C28 C29 1.0(6) . . . . ?
C33 N2 C24 C23 -18.8(6) . . . . ?
C33 N2 C24 C25 165.4(3) . . . . ?
C33 N2 C28 C27 -167.4(3) . . . . ?
C33 N2 C28 C29 14.2(6) . . . . ?
C33 C34 C35 C36 178.0(4) . . . . ?
C33 C34 C39 C38 -176.9(4) . . . . ?
C33 C34 C39 C40 3.2(6) . . . . ?
C34 C35 C36 C37 0.0(8) . . . . ?
C34 C39 C40 N1 62.7(5) . . . . ?
C35 C34 C39 C38 3.4(6) . . . . ?
C35 C34 C39 C40 -176.5(4) . . . . ?
C35 C36 C37 C38 1.0(9) . . . . ?
C36 C37 C38 C39 0.2(8) . . . . ?
C37 C38 C39 C34 -2.5(7) . . . . ?
C37 C38 C39 C40 177.4(5) . . . . ?
C38 C39 C40 N1 -117.2(4) . . . . ?
C39 C34 C35 C36 -2.3(7) . . . . ?
C40 N1 C5 C4 11.2(7) . . . . ?
C40 N1 C5 C6 -169.4(4) . . . . ?
C40 N1 C8 C7 168.5(4) . . . . ?
C40 N1 C8 C9 -10.5(7) . . . . ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.97(3)
2 0.03(3)
