# Supplementary Information (SI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_cu_230607_r_bcz_ph_0602_0m
_database_code_depnum_ccdc_archive 'CCDC 2372805'
loop_
_audit_author_name
_audit_author_address
BNCz
;Shenzhen University
China
;
_audit_update_record             
;
2024-07-23 deposited with the CCDC.	2024-10-04 downloaded from the CCDC.
;
_audit_creation_date             2023-06-10
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C H2 Cl2), C40 H26 N2'
_chemical_formula_sum            'C42 H30 Cl4 N2'
_chemical_formula_weight         704.48
_chemical_absolute_configuration ad
_chemical_melting_point          ?
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'
Cl Cl 0.3639 0.7018 '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'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
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'

_cell_length_a                   7.8096(2)
_cell_length_b                   11.2175(3)
_cell_length_c                   38.8558(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3403.93(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9828
_cell_measurement_temperature    170.00
_cell_measurement_theta_max      68.233
_cell_measurement_theta_min      4.102
_shelx_estimated_absorpt_T_max   0.563
_shelx_estimated_absorpt_T_min   0.291
_exptl_absorpt_coefficient_mu    3.420
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.4160
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1648 before and 0.0906 after correction.
The Ratio of minimum to maximum transmission is 0.5524.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.375
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1456
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.19
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0443
_diffrn_reflns_av_unetI/netI     0.0415
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            22985
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.227
_diffrn_reflns_theta_min         4.102
_diffrn_ambient_temperature      170.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           1.1
_diffrn_source_power             0.05500000000000001
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.735
_reflns_Friedel_fraction_full    0.976
_reflns_Friedel_fraction_max     0.975
_reflns_number_gt                5737
_reflns_number_total             6152
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_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)'
_refine_diff_density_max         0.861
_refine_diff_density_min         -0.815
_refine_diff_density_rms         0.059
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.15(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     434
_refine_ls_number_reflns         6152
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0584
_refine_ls_R_factor_gt           0.0542
_refine_ls_restrained_S_all      1.041
_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)+(0.0627P)²+3.2500P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1348
_refine_ls_wR_factor_ref         0.1389
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.85(3)
 0.15(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:
 C8(H8A,H8B), C1(H1A,H1B), C41(H41A,H41B), C42(H42A,H42B)
3.b Aromatic/amide H refined with riding coordinates:
 C24(H24), C32(H32), C27(H27), C20(H20), C10(H10), C22(H22), C28(H28),
 C30(H30), C37(H37), C23(H23), C29(H29), C40(H40), C38(H38), C13(H13), C6(H6),
 C21(H21), C5(H5), C39(H39), C12(H12), C3(H3), C11(H11), C4(H4)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 1.17740(18) 0.22178(12) 0.40846(3) 0.0503(3) Uani 1 1 d . . . . .
Cl1 Cl 0.6853(3) 0.4756(2) 0.22712(4) 0.0856(6) Uani 1 1 d . . . . .
Cl4 Cl 1.2312(3) 0.02182(18) 0.36183(7) 0.1037(8) Uani 1 1 d . . . . .
Cl2 Cl 0.4209(3) 0.4599(4) 0.27937(7) 0.1353(13) Uani 1 1 d . . . . .
N1 N 0.7985(4) 0.5370(3) 0.36679(8) 0.0260(7) Uani 1 1 d . . . . .
N2 N 0.6299(4) 0.2405(3) 0.40429(8) 0.0279(7) Uani 1 1 d . . . . .
C34 C 0.6588(5) 0.3176(4) 0.43178(10) 0.0259(8) Uani 1 1 d . . . . .
C33 C 0.7344(5) 0.2506(4) 0.45920(10) 0.0258(8) Uani 1 1 d . . . . .
C17 C 0.5506(5) 0.5165(4) 0.40798(10) 0.0253(8) Uani 1 1 d . . . . .
C15 C 0.5653(6) 0.6597(4) 0.35981(10) 0.0271(9) Uani 1 1 d . . . . .
C16 C 0.6363(5) 0.5638(4) 0.37976(10) 0.0264(8) Uani 1 1 d . . . . .
C26 C 0.6761(5) 0.4945(4) 0.46682(10) 0.0264(8) Uani 1 1 d . . . . .
C9 C 0.8348(6) 0.6170(4) 0.34027(10) 0.0284(8) Uani 1 1 d . . . . .
C24 C 0.2747(5) 0.5086(4) 0.44004(10) 0.0292(9) Uani 1 1 d . . . . .
H24 H 0.319584 0.446361 0.453970 0.035 Uiso 1 1 calc R U . . .
C25 C 0.6295(5) 0.4393(4) 0.43479(10) 0.0246(8) Uani 1 1 d . . . . .
C35 C 0.6805(6) 0.1258(4) 0.41363(10) 0.0291(9) Uani 1 1 d . . . . .
C36 C 0.7466(6) 0.1281(4) 0.44744(10) 0.0293(9) Uani 1 1 d . . . . .
C32 C 0.7835(5) 0.3033(4) 0.48959(10) 0.0289(9) Uani 1 1 d . . . . .
H32 H 0.835209 0.257638 0.507362 0.035 Uiso 1 1 calc R U . . .
C14 C 0.6962(6) 0.6935(4) 0.33533(10) 0.0316(9) Uani 1 1 d . . . . .
C31 C 0.7553(5) 0.4268(4) 0.49382(10) 0.0285(9) Uani 1 1 d . . . . .
C27 C 0.6510(6) 0.6186(4) 0.47307(11) 0.0304(9) Uani 1 1 d . . . . .
H27 H 0.597358 0.665834 0.455865 0.036 Uiso 1 1 calc R U . . .
C18 C 0.3779(5) 0.5577(4) 0.41329(10) 0.0273(9) Uani 1 1 d . . . . .
C8 C 0.9046(5) 0.4317(4) 0.37322(10) 0.0270(8) Uani 1 1 d . . . . .
H8A H 0.875830 0.398853 0.396158 0.032 Uiso 1 1 calc R U . . .
H8B H 1.026456 0.455887 0.373641 0.032 Uiso 1 1 calc R U . . .
C20 C 0.4046(6) 0.7028(4) 0.36649(11) 0.0314(9) Uani 1 1 d . . . . .
H20 H 0.360100 0.767186 0.353365 0.038 Uiso 1 1 calc R U . . .
C1 C 0.5838(6) 0.2716(4) 0.36878(10) 0.0306(9) Uani 1 1 d . . . . .
H1A H 0.537836 0.353853 0.368432 0.037 Uiso 1 1 calc R U . . .
H1B H 0.491719 0.217466 0.360881 0.037 Uiso 1 1 calc R U . . .
C10 C 0.9849(6) 0.6277(4) 0.32100(11) 0.0351(10) Uani 1 1 d . . . . .
H10 H 1.078155 0.574614 0.324336 0.042 Uiso 1 1 calc R U . . .
C7 C 0.8808(6) 0.3347(4) 0.34634(10) 0.0321(9) Uani 1 1 d . . . . .
C19 C 0.3056(6) 0.6513(4) 0.39294(10) 0.0288(9) Uani 1 1 d . . . . .
C22 C 0.0447(6) 0.6430(4) 0.42633(12) 0.0355(10) Uani 1 1 d . . . . .
H22 H -0.067150 0.671926 0.431086 0.043 Uiso 1 1 calc R U . . .
C28 C 0.7014(7) 0.6715(4) 0.50294(11) 0.0370(10) Uani 1 1 d . . . . .
H28 H 0.679794 0.753905 0.506454 0.044 Uiso 1 1 calc R U . . .
C2 C 0.7325(6) 0.2638(4) 0.34386(10) 0.0321(9) Uani 1 1 d . . . . .
C30 C 0.8107(6) 0.4850(4) 0.52429(10) 0.0354(10) Uani 1 1 d . . . . .
H30 H 0.866031 0.440198 0.541808 0.042 Uiso 1 1 calc R U . . .
C37 C 0.8092(6) 0.0241(4) 0.46221(11) 0.0326(9) Uani 1 1 d . . . . .
H37 H 0.857302 0.025377 0.484668 0.039 Uiso 1 1 calc R U . . .
C23 C 0.1121(6) 0.5495(4) 0.44602(11) 0.0345(10) Uani 1 1 d . . . . .
H23 H 0.044597 0.514183 0.463630 0.041 Uiso 1 1 calc R U . . .
C29 C 0.7857(6) 0.6049(4) 0.52880(11) 0.0379(10) Uani 1 1 d . . . . .
H29 H 0.824667 0.643016 0.549170 0.045 Uiso 1 1 calc R U . . .
C40 C 0.6715(6) 0.0200(4) 0.39499(11) 0.0359(10) Uani 1 1 d . . . . .
H40 H 0.626107 0.018199 0.372314 0.043 Uiso 1 1 calc R U . . .
C38 C 0.8006(7) -0.0816(4) 0.44375(12) 0.0381(10) Uani 1 1 d . . . . .
H38 H 0.842181 -0.153287 0.453708 0.046 Uiso 1 1 calc R U . . .
C13 C 0.7073(7) 0.7843(5) 0.31079(12) 0.0436(12) Uani 1 1 d . . . . .
H13 H 0.614088 0.837345 0.307242 0.052 Uiso 1 1 calc R U . . .
C6 C 1.0151(7) 0.3158(5) 0.32327(12) 0.0420(12) Uani 1 1 d . . . . .
H6 H 1.117138 0.361317 0.325234 0.050 Uiso 1 1 calc R U . . .
C21 C 0.1381(6) 0.6932(4) 0.40036(11) 0.0340(10) Uani 1 1 d . . . . .
H21 H 0.090711 0.756487 0.387198 0.041 Uiso 1 1 calc R U . . .
C5 C 1.0003(9) 0.2302(5) 0.29728(14) 0.0576(16) Uani 1 1 d . . . . .
H5 H 1.092701 0.217965 0.281780 0.069 Uiso 1 1 calc R U . . .
C39 C 0.7316(7) -0.0832(4) 0.41086(13) 0.0409(11) Uani 1 1 d . . . . .
H39 H 0.725225 -0.156760 0.398816 0.049 Uiso 1 1 calc R U . . .
C12 C 0.8554(8) 0.7958(5) 0.29185(13) 0.0491(13) Uani 1 1 d . . . . .
H12 H 0.864056 0.857330 0.275131 0.059 Uiso 1 1 calc R U . . .
C3 C 0.7211(8) 0.1808(4) 0.31734(12) 0.0438(12) Uani 1 1 d . . . . .
H3 H 0.620088 0.134219 0.315083 0.053 Uiso 1 1 calc R U . . .
C11 C 0.9932(7) 0.7182(5) 0.29688(12) 0.0436(12) Uani 1 1 d . . . . .
H11 H 1.094168 0.727787 0.283525 0.052 Uiso 1 1 calc R U . . .
C4 C 0.8552(10) 0.1643(5) 0.29393(13) 0.0583(17) Uani 1 1 d . . . . .
H4 H 0.844885 0.107668 0.275875 0.070 Uiso 1 1 calc R U . . .
C41 C 0.6365(9) 0.4715(8) 0.27111(16) 0.0729(19) Uani 1 1 d . . . . .
H41A H 0.696055 0.402850 0.281711 0.088 Uiso 1 1 calc R U . . .
H41B H 0.680607 0.544986 0.282103 0.088 Uiso 1 1 calc R U . . .
C42 C 1.1038(9) 0.0858(6) 0.39263(18) 0.0678(19) Uani 1 1 d . . . . .
H42A H 1.092703 0.029473 0.412117 0.081 Uiso 1 1 calc R U . . .
H42B H 0.988128 0.097821 0.382822 0.081 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 C42 1.742(7) . ?
Cl1 C41 1.752(7) . ?
Cl4 C42 1.714(7) . ?
Cl2 C41 1.719(7) . ?
N1 C16 1.396(5) . ?
N1 C9 1.396(5) . ?
N1 C8 1.465(5) . ?
N2 C34 1.393(5) . ?
N2 C35 1.394(6) . ?
N2 C1 1.468(5) . ?
C34 C33 1.431(5) . ?
C34 C25 1.389(6) . ?
C33 C36 1.452(6) . ?
C33 C32 1.375(6) . ?
C17 C16 1.390(6) . ?
C17 C25 1.489(6) . ?
C17 C18 1.440(6) . ?
C15 C16 1.437(6) . ?
C15 C14 1.447(6) . ?
C15 C20 1.370(6) . ?
C26 C25 1.437(5) . ?
C26 C31 1.436(6) . ?
C26 C27 1.427(6) . ?
C9 C14 1.394(6) . ?
C9 C10 1.396(6) . ?
C24 H24 0.9500 . ?
C24 C18 1.426(6) . ?
C24 C23 1.370(6) . ?
C35 C36 1.411(6) . ?
C35 C40 1.392(6) . ?
C36 C37 1.389(6) . ?
C32 H32 0.9500 . ?
C32 C31 1.412(6) . ?
C14 C13 1.398(6) . ?
C31 C30 1.420(6) . ?
C27 H27 0.9500 . ?
C27 C28 1.361(6) . ?
C18 C19 1.430(6) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C7 1.519(6) . ?
C20 H20 0.9500 . ?
C20 C19 1.410(6) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.514(6) . ?
C10 H10 0.9500 . ?
C10 C11 1.383(7) . ?
C7 C2 1.409(7) . ?
C7 C6 1.396(7) . ?
C19 C21 1.419(6) . ?
C22 H22 0.9500 . ?
C22 C23 1.402(7) . ?
C22 C21 1.366(7) . ?
C28 H28 0.9500 . ?
C28 C29 1.414(7) . ?
C2 C3 1.392(6) . ?
C30 H30 0.9500 . ?
C30 C29 1.370(7) . ?
C37 H37 0.9500 . ?
C37 C38 1.387(6) . ?
C23 H23 0.9500 . ?
C29 H29 0.9500 . ?
C40 H40 0.9500 . ?
C40 C39 1.393(7) . ?
C38 H38 0.9500 . ?
C38 C39 1.387(7) . ?
C13 H13 0.9500 . ?
C13 C12 1.377(8) . ?
C6 H6 0.9500 . ?
C6 C5 1.398(8) . ?
C21 H21 0.9500 . ?
C5 H5 0.9500 . ?
C5 C4 1.359(10) . ?
C39 H39 0.9500 . ?
C12 H12 0.9500 . ?
C12 C11 1.398(8) . ?
C3 H3 0.9500 . ?
C3 C4 1.399(8) . ?
C11 H11 0.9500 . ?
C4 H4 0.9500 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?

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
C16 N1 C9 108.2(3) . . ?
C16 N1 C8 128.7(3) . . ?
C9 N1 C8 122.0(3) . . ?
C34 N2 C35 109.1(3) . . ?
C34 N2 C1 127.8(3) . . ?
C35 N2 C1 122.3(3) . . ?
N2 C34 C33 108.2(4) . . ?
C25 C34 N2 130.4(4) . . ?
C25 C34 C33 121.4(4) . . ?
C34 C33 C36 106.8(3) . . ?
C32 C33 C34 121.9(4) . . ?
C32 C33 C36 131.3(4) . . ?
C16 C17 C25 125.1(4) . . ?
C16 C17 C18 116.2(4) . . ?
C18 C17 C25 118.3(3) . . ?
C16 C15 C14 106.1(4) . . ?
C20 C15 C16 121.1(4) . . ?
C20 C15 C14 132.8(4) . . ?
N1 C16 C15 108.4(3) . . ?
C17 C16 N1 129.8(4) . . ?
C17 C16 C15 121.7(4) . . ?
C31 C26 C25 120.9(4) . . ?
C27 C26 C25 122.2(4) . . ?
C27 C26 C31 116.9(4) . . ?
N1 C9 C10 128.4(4) . . ?
C14 C9 N1 109.9(4) . . ?
C14 C9 C10 121.7(4) . . ?
C18 C24 H24 119.4 . . ?
C23 C24 H24 119.4 . . ?
C23 C24 C18 121.2(4) . . ?
C34 C25 C17 125.5(4) . . ?
C34 C25 C26 117.1(4) . . ?
C26 C25 C17 117.4(4) . . ?
N2 C35 C36 109.2(4) . . ?
C40 C35 N2 129.6(4) . . ?
C40 C35 C36 121.2(4) . . ?
C35 C36 C33 106.6(4) . . ?
C37 C36 C33 133.5(4) . . ?
C37 C36 C35 119.9(4) . . ?
C33 C32 H32 120.7 . . ?
C33 C32 C31 118.6(4) . . ?
C31 C32 H32 120.7 . . ?
C9 C14 C15 107.3(4) . . ?
C9 C14 C13 119.6(4) . . ?
C13 C14 C15 133.1(5) . . ?
C32 C31 C26 120.1(4) . . ?
C32 C31 C30 120.1(4) . . ?
C30 C31 C26 119.8(4) . . ?
C26 C27 H27 119.0 . . ?
C28 C27 C26 122.0(4) . . ?
C28 C27 H27 119.0 . . ?
C24 C18 C17 120.6(4) . . ?
C24 C18 C19 117.6(4) . . ?
C19 C18 C17 121.7(4) . . ?
N1 C8 H8A 109.0 . . ?
N1 C8 H8B 109.0 . . ?
N1 C8 C7 113.0(3) . . ?
H8A C8 H8B 107.8 . . ?
C7 C8 H8A 109.0 . . ?
C7 C8 H8B 109.0 . . ?
C15 C20 H20 120.1 . . ?
C15 C20 C19 119.7(4) . . ?
C19 C20 H20 120.1 . . ?
N2 C1 H1A 108.9 . . ?
N2 C1 H1B 108.9 . . ?
N2 C1 C2 113.5(4) . . ?
H1A C1 H1B 107.7 . . ?
C2 C1 H1A 108.9 . . ?
C2 C1 H1B 108.9 . . ?
C9 C10 H10 121.1 . . ?
C11 C10 C9 117.8(5) . . ?
C11 C10 H10 121.1 . . ?
C2 C7 C8 123.5(4) . . ?
C6 C7 C8 117.3(4) . . ?
C6 C7 C2 119.2(4) . . ?
C20 C19 C18 119.1(4) . . ?
C20 C19 C21 121.2(4) . . ?
C21 C19 C18 119.7(4) . . ?
C23 C22 H22 119.6 . . ?
C21 C22 H22 119.6 . . ?
C21 C22 C23 120.8(4) . . ?
C27 C28 H28 119.7 . . ?
C27 C28 C29 120.7(4) . . ?
C29 C28 H28 119.7 . . ?
C7 C2 C1 123.6(4) . . ?
C3 C2 C1 117.6(4) . . ?
C3 C2 C7 118.8(4) . . ?
C31 C30 H30 119.5 . . ?
C29 C30 C31 121.0(4) . . ?
C29 C30 H30 119.5 . . ?
C36 C37 H37 120.4 . . ?
C38 C37 C36 119.1(4) . . ?
C38 C37 H37 120.4 . . ?
C24 C23 C22 120.4(4) . . ?
C24 C23 H23 119.8 . . ?
C22 C23 H23 119.8 . . ?
C28 C29 H29 120.2 . . ?
C30 C29 C28 119.6(4) . . ?
C30 C29 H29 120.2 . . ?
C35 C40 H40 121.3 . . ?
C35 C40 C39 117.4(4) . . ?
C39 C40 H40 121.3 . . ?
C37 C38 H38 119.8 . . ?
C39 C38 C37 120.4(4) . . ?
C39 C38 H38 119.8 . . ?
C14 C13 H13 120.5 . . ?
C12 C13 C14 119.0(5) . . ?
C12 C13 H13 120.5 . . ?
C7 C6 H6 119.8 . . ?
C7 C6 C5 120.4(6) . . ?
C5 C6 H6 119.8 . . ?
C19 C21 H21 119.8 . . ?
C22 C21 C19 120.4(4) . . ?
C22 C21 H21 119.8 . . ?
C6 C5 H5 119.6 . . ?
C4 C5 C6 120.8(5) . . ?
C4 C5 H5 119.6 . . ?
C40 C39 H39 119.1 . . ?
C38 C39 C40 121.9(4) . . ?
C38 C39 H39 119.1 . . ?
C13 C12 H12 119.5 . . ?
C13 C12 C11 120.9(4) . . ?
C11 C12 H12 119.5 . . ?
C2 C3 H3 119.3 . . ?
C2 C3 C4 121.4(5) . . ?
C4 C3 H3 119.3 . . ?
C10 C11 C12 121.0(5) . . ?
C10 C11 H11 119.5 . . ?
C12 C11 H11 119.5 . . ?
C5 C4 C3 119.3(5) . . ?
C5 C4 H4 120.3 . . ?
C3 C4 H4 120.3 . . ?
Cl1 C41 H41A 108.9 . . ?
Cl1 C41 H41B 108.9 . . ?
Cl2 C41 Cl1 113.4(4) . . ?
Cl2 C41 H41A 108.9 . . ?
Cl2 C41 H41B 108.9 . . ?
H41A C41 H41B 107.7 . . ?
Cl3 C42 H42A 108.5 . . ?
Cl3 C42 H42B 108.5 . . ?
Cl4 C42 Cl3 115.0(4) . . ?
Cl4 C42 H42A 108.5 . . ?
Cl4 C42 H42B 108.5 . . ?
H42A C42 H42B 107.5 . . ?

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 C9 C14 C15 -0.4(5) . . . . ?
N1 C9 C14 C13 177.5(4) . . . . ?
N1 C9 C10 C11 -177.2(4) . . . . ?
N1 C8 C7 C2 -72.0(5) . . . . ?
N1 C8 C7 C6 108.4(4) . . . . ?
N2 C34 C33 C36 -1.3(5) . . . . ?
N2 C34 C33 C32 177.7(4) . . . . ?
N2 C34 C25 C17 2.4(7) . . . . ?
N2 C34 C25 C26 -179.0(4) . . . . ?
N2 C35 C36 C33 0.3(5) . . . . ?
N2 C35 C36 C37 -178.6(4) . . . . ?
N2 C35 C40 C39 -179.8(5) . . . . ?
N2 C1 C2 C7 -62.5(5) . . . . ?
N2 C1 C2 C3 116.9(5) . . . . ?
C34 N2 C35 C36 -1.1(5) . . . . ?
C34 N2 C35 C40 178.1(5) . . . . ?
C34 N2 C1 C2 102.5(5) . . . . ?
C34 C33 C36 C35 0.6(5) . . . . ?
C34 C33 C36 C37 179.2(5) . . . . ?
C34 C33 C32 C31 1.1(6) . . . . ?
C33 C34 C25 C17 -179.5(4) . . . . ?
C33 C34 C25 C26 -0.9(6) . . . . ?
C33 C36 C37 C38 179.5(5) . . . . ?
C33 C32 C31 C26 0.3(6) . . . . ?
C33 C32 C31 C30 -177.4(4) . . . . ?
C17 C18 C19 C20 1.4(6) . . . . ?
C17 C18 C19 C21 -176.6(4) . . . . ?
C15 C14 C13 C12 177.6(5) . . . . ?
C15 C20 C19 C18 2.5(6) . . . . ?
C15 C20 C19 C21 -179.5(4) . . . . ?
C16 N1 C9 C14 -1.5(5) . . . . ?
C16 N1 C9 C10 176.7(4) . . . . ?
C16 N1 C8 C7 93.8(5) . . . . ?
C16 C17 C25 C34 -80.9(6) . . . . ?
C16 C17 C25 C26 100.5(5) . . . . ?
C16 C17 C18 C24 175.6(4) . . . . ?
C16 C17 C18 C19 -6.6(6) . . . . ?
C16 C15 C14 C9 2.0(5) . . . . ?
C16 C15 C14 C13 -175.5(5) . . . . ?
C16 C15 C20 C19 -1.1(6) . . . . ?
C26 C31 C30 C29 1.8(7) . . . . ?
C26 C27 C28 C29 1.7(7) . . . . ?
C9 N1 C16 C17 -173.8(4) . . . . ?
C9 N1 C16 C15 2.7(4) . . . . ?
C9 N1 C8 C7 -72.9(5) . . . . ?
C9 C14 C13 C12 0.3(7) . . . . ?
C9 C10 C11 C12 -0.4(7) . . . . ?
C24 C18 C19 C20 179.3(4) . . . . ?
C24 C18 C19 C21 1.3(6) . . . . ?
C25 C34 C33 C36 -179.8(4) . . . . ?
C25 C34 C33 C32 -0.8(6) . . . . ?
C25 C17 C16 N1 11.6(7) . . . . ?
C25 C17 C16 C15 -164.5(4) . . . . ?
C25 C17 C18 C24 -11.4(6) . . . . ?
C25 C17 C18 C19 166.5(4) . . . . ?
C25 C26 C31 C32 -2.0(6) . . . . ?
C25 C26 C31 C30 175.7(4) . . . . ?
C25 C26 C27 C28 -177.4(4) . . . . ?
C35 N2 C34 C33 1.5(5) . . . . ?
C35 N2 C34 C25 179.9(4) . . . . ?
C35 N2 C1 C2 -65.8(5) . . . . ?
C35 C36 C37 C38 -2.1(7) . . . . ?
C35 C40 C39 C38 -1.0(8) . . . . ?
C36 C33 C32 C31 179.9(4) . . . . ?
C36 C35 C40 C39 -0.6(7) . . . . ?
C36 C37 C38 C39 0.5(7) . . . . ?
C32 C33 C36 C35 -178.3(4) . . . . ?
C32 C33 C36 C37 0.3(8) . . . . ?
C32 C31 C30 C29 179.5(4) . . . . ?
C14 C15 C16 N1 -2.9(4) . . . . ?
C14 C15 C16 C17 173.9(4) . . . . ?
C14 C15 C20 C19 -179.0(4) . . . . ?
C14 C9 C10 C11 0.8(7) . . . . ?
C14 C13 C12 C11 0.0(8) . . . . ?
C31 C26 C25 C34 2.3(6) . . . . ?
C31 C26 C25 C17 -179.0(4) . . . . ?
C31 C26 C27 C28 0.9(6) . . . . ?
C31 C30 C29 C28 0.8(7) . . . . ?
C27 C26 C25 C34 -179.5(4) . . . . ?
C27 C26 C25 C17 -0.8(6) . . . . ?
C27 C26 C31 C32 179.6(4) . . . . ?
C27 C26 C31 C30 -2.6(6) . . . . ?
C27 C28 C29 C30 -2.6(8) . . . . ?
C18 C17 C16 N1 -175.9(4) . . . . ?
C18 C17 C16 C15 8.0(6) . . . . ?
C18 C17 C25 C34 106.7(5) . . . . ?
C18 C17 C25 C26 -71.9(5) . . . . ?
C18 C24 C23 C22 -1.5(6) . . . . ?
C18 C19 C21 C22 -1.3(6) . . . . ?
C8 N1 C16 C17 18.1(7) . . . . ?
C8 N1 C16 C15 -165.4(4) . . . . ?
C8 N1 C9 C14 167.6(4) . . . . ?
C8 N1 C9 C10 -14.3(7) . . . . ?
C8 C7 C2 C1 -3.3(6) . . . . ?
C8 C7 C2 C3 177.4(4) . . . . ?
C8 C7 C6 C5 -178.3(5) . . . . ?
C20 C15 C16 N1 178.7(4) . . . . ?
C20 C15 C16 C17 -4.5(6) . . . . ?
C20 C15 C14 C9 -179.9(5) . . . . ?
C20 C15 C14 C13 2.6(9) . . . . ?
C20 C19 C21 C22 -179.3(4) . . . . ?
C1 N2 C34 C33 -168.1(4) . . . . ?
C1 N2 C34 C25 10.3(7) . . . . ?
C1 N2 C35 C36 169.1(4) . . . . ?
C1 N2 C35 C40 -11.6(7) . . . . ?
C1 C2 C3 C4 -177.5(5) . . . . ?
C10 C9 C14 C15 -178.7(4) . . . . ?
C10 C9 C14 C13 -0.7(7) . . . . ?
C7 C2 C3 C4 1.8(7) . . . . ?
C7 C6 C5 C4 0.2(9) . . . . ?
C2 C7 C6 C5 2.1(7) . . . . ?
C2 C3 C4 C5 0.5(9) . . . . ?
C37 C38 C39 C40 1.0(8) . . . . ?
C23 C24 C18 C17 178.0(4) . . . . ?
C23 C24 C18 C19 0.1(6) . . . . ?
C23 C22 C21 C19 -0.1(7) . . . . ?
C40 C35 C36 C33 -179.0(4) . . . . ?
C40 C35 C36 C37 2.1(7) . . . . ?
C13 C12 C11 C10 0.0(9) . . . . ?
C6 C7 C2 C1 176.2(4) . . . . ?
C6 C7 C2 C3 -3.1(6) . . . . ?
C6 C5 C4 C3 -1.5(9) . . . . ?
C21 C22 C23 C24 1.5(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.85(3)
2 0.15(3)

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_230523_s_bcz_ph_0519_0m
_database_code_depnum_ccdc_archive 'CCDC 2372807'
loop_
_audit_author_name
_audit_author_address
BNCz
;Shenzhen University
China
;
_audit_update_record             
;
2024-07-23 deposited with the CCDC.	2024-10-04 downloaded from the CCDC.
;
_audit_creation_date             2023-05-25
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C H2 Cl2), C40 H26 N2'
_chemical_formula_sum            'C42 H30 Cl4 N2'
_chemical_formula_weight         704.48
_chemical_absolute_configuration ad
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
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'

_cell_length_a                   7.8033(8)
_cell_length_b                   11.2205(12)
_cell_length_c                   38.855(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3402.0(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9905
_cell_measurement_temperature    170.00
_cell_measurement_theta_max      60.327
_cell_measurement_theta_min      3.567
_shelx_estimated_absorpt_T_max   0.876
_shelx_estimated_absorpt_T_min   0.713
_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_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.375
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_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
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_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_ambient_temperature      170.00
_diffrn_detector_area_resol_mean ?
_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_source                   ?
_diffrn_source_current           3.57
_diffrn_source_power             0.24954300000000001
_diffrn_source_voltage           69.9
_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_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_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_coef       .
_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_R_factor_all          0.0748
_refine_ls_R_factor_gt           0.0611
_refine_ls_restrained_S_all      1.065
_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
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_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)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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_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_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) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.97(3)
2 0.03(3)

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_230607_rr_bcz_bn_0602
_database_code_depnum_ccdc_archive 'CCDC 2372806'
loop_
_audit_author_name
_audit_author_address
BNCz
;Shenzhen University
China
;
_audit_update_record             
;
2024-07-23 deposited with the CCDC.	2024-10-04 downloaded from the CCDC.
;
_audit_creation_date             2023-06-10
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C54 H34 N2), C H2 Cl2'
_chemical_formula_sum            'C109 H70 Cl2 N4'
_chemical_formula_weight         1506.59
_chemical_absolute_configuration ad
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_H-M_alt        'C 1 2 1'
_space_group_name_Hall           'C 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'

_cell_length_a                   25.6752(14)
_cell_length_b                   7.7929(4)
_cell_length_c                   22.2195(18)
_cell_angle_alpha                90
_cell_angle_beta                 123.416(2)
_cell_angle_gamma                90
_cell_volume                     3710.9(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9919
_cell_measurement_temperature    170.00
_cell_measurement_theta_max      57.026
_cell_measurement_theta_min      2.997
_shelx_estimated_absorpt_T_max   0.968
_shelx_estimated_absorpt_T_min   0.868
_exptl_absorpt_coefficient_mu    0.810
_exptl_absorpt_correction_T_max  0.7512
_exptl_absorpt_correction_T_min  0.6523
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1808 before and 0.1137 after correction.
The Ratio of minimum to maximum transmission is 0.8683.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.348
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1572
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0926
_diffrn_reflns_av_unetI/netI     0.0643
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            41935
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         57.331
_diffrn_reflns_theta_min         2.996
_diffrn_ambient_temperature      170.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_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_source                   ?
_diffrn_source_current           3.57
_diffrn_source_power             0.24954300000000001
_diffrn_source_voltage           69.9
_reflns_Friedel_coverage         0.852
_reflns_Friedel_fraction_full    0.995
_reflns_Friedel_fraction_max     0.989
_reflns_number_gt                6083
_reflns_number_total             7631
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_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)'
_refine_diff_density_max         0.198
_refine_diff_density_min         -0.277
_refine_diff_density_rms         0.056
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.05(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     530
_refine_ls_number_reflns         7631
_refine_ls_number_restraints     22
_refine_ls_R_factor_all          0.0626
_refine_ls_R_factor_gt           0.0449
_refine_ls_restrained_S_all      1.067
_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)+(0.0571P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0995
_refine_ls_wR_factor_ref         0.1066
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.95(4)
 0.05(4)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
3. Restrained distances
 C55-Cl1A
 1.75 with sigma of 0.02
 C55-Cl1
 1.75 with sigma of 0.02
 Cl1-C55 \\sim Cl1A-C55
 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
C55 \\sim Cl1 \\sim Cl1A: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
5. Others
 Sof(Cl1A)=1-FVAR(1)
 Sof(H55C)=Sof(H55D)=0.5*(1-FVAR(2))
 Sof(H55A)=Sof(H55B)=0.5*FVAR(2)
 Sof(Cl1)=FVAR(1)
6.a Secondary CH2 refined with riding coordinates:
 C17(H17A,H17B), C38(H38A,H38B), C55(H55A,H55B), C55(H55C,H55D)
6.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C7(H7), C13(H13), C14(H14), C15(H15),
 C16(H16), C19(H19), C20(H20), C24(H24), C25(H25), C26(H26), C27(H27), C30(H30),
  C31(H31), C34(H34), C35(H35), C36(H36), C37(H37), C40(H40), C41(H41),
 C42(H42), C43(H43), C50(H50), C51(H51), C52(H52), C53(H53), C54(H54)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.29793(10) 0.5028(3) 0.68741(12) 0.0308(6) Uani 1 1 d . . . . .
N2 N 0.17970(10) 0.2777(3) 0.71500(11) 0.0259(5) Uani 1 1 d . . . . .
C1 C 0.11396(16) 0.2584(4) 0.41231(15) 0.0388(8) Uani 1 1 d . . . . .
H1 H 0.127419 0.197772 0.386120 0.047 Uiso 1 1 calc R U . . .
C2 C 0.05203(16) 0.2849(4) 0.38150(15) 0.0426(8) Uani 1 1 d . . . . .
H2 H 0.022699 0.245353 0.333932 0.051 Uiso 1 1 calc R U . . .
C3 C 0.03162(15) 0.3706(4) 0.42009(15) 0.0380(8) Uani 1 1 d . . . . .
H3 H -0.011722 0.390037 0.398360 0.046 Uiso 1 1 calc R U . . .
C4 C 0.07342(13) 0.4269(4) 0.48892(14) 0.0318(7) Uani 1 1 d . . . . .
H4 H 0.058330 0.481630 0.514639 0.038 Uiso 1 1 calc R U . . .
C5 C 0.13865(13) 0.4055(3) 0.52279(14) 0.0286(7) Uani 1 1 d . . . . .
C6 C 0.15938(14) 0.3192(4) 0.48298(14) 0.0309(7) Uani 1 1 d . . . . .
C7 C 0.22345(15) 0.2953(4) 0.51438(15) 0.0364(7) Uani 1 1 d . . . . .
H7 H 0.237677 0.233709 0.489173 0.044 Uiso 1 1 calc R U . . .
C8 C 0.26580(14) 0.3612(4) 0.58187(15) 0.0330(7) Uani 1 1 d . . . . .
C9 C 0.24507(13) 0.4495(3) 0.62132(13) 0.0273(6) Uani 1 1 d . . . . .
C10 C 0.18263(12) 0.4676(3) 0.59451(13) 0.0259(6) Uani 1 1 d . . . . .
C11 C 0.33313(14) 0.3607(4) 0.62633(16) 0.0377(7) Uani 1 1 d . . . . .
C12 C 0.35110(13) 0.4512(4) 0.68913(16) 0.0372(7) Uani 1 1 d . . . . .
C13 C 0.41352(14) 0.4817(5) 0.74247(18) 0.0465(9) Uani 1 1 d . . . . .
H13 H 0.425684 0.545940 0.784608 0.056 Uiso 1 1 calc R U . . .
C14 C 0.45741(16) 0.4123(5) 0.7304(2) 0.0564(11) Uani 1 1 d . . . . .
H14 H 0.500513 0.431033 0.765383 0.068 Uiso 1 1 calc R U . . .
C15 C 0.44034(17) 0.3181(5) 0.6698(2) 0.0579(10) Uani 1 1 d . . . . .
H15 H 0.471671 0.271101 0.664364 0.069 Uiso 1 1 calc R U . . .
C16 C 0.37799(16) 0.2910(5) 0.6166(2) 0.0483(9) Uani 1 1 d . . . . .
H16 H 0.366128 0.226584 0.574559 0.058 Uiso 1 1 calc R U . . .
C17 C 0.29950(13) 0.6044(4) 0.74303(15) 0.0346(7) Uani 1 1 d . . . . .
H17A H 0.263806 0.684880 0.718437 0.042 Uiso 1 1 calc R U . . .
H17B H 0.337871 0.675024 0.765837 0.042 Uiso 1 1 calc R U . . .
C18 C 0.29778(12) 0.5199(4) 0.80372(14) 0.0295(7) Uani 1 1 d . . . . .
C19 C 0.28453(14) 0.6382(4) 0.84228(16) 0.0372(7) Uani 1 1 d . . . . .
H19 H 0.275608 0.754196 0.826696 0.045 Uiso 1 1 calc R U . . .
C20 C 0.28430(14) 0.5895(4) 0.90104(16) 0.0414(8) Uani 1 1 d . . . . .
H20 H 0.275047 0.671536 0.925476 0.050 Uiso 1 1 calc R U . . .
C21 C 0.29769(13) 0.4180(4) 0.92606(15) 0.0360(7) Uani 1 1 d . . . . .
C22 C 0.31131(12) 0.2978(4) 0.88841(14) 0.0299(7) Uani 1 1 d . . . . .
C23 C 0.30969(12) 0.3511(4) 0.82551(13) 0.0260(6) Uani 1 1 d . . . . .
C24 C 0.29867(15) 0.3625(5) 0.98721(16) 0.0476(9) Uani 1 1 d . . . . .
H24 H 0.288693 0.441903 1.011845 0.057 Uiso 1 1 calc R U . . .
C25 C 0.31348(15) 0.1987(5) 1.01167(16) 0.0496(9) Uani 1 1 d . . . . .
H25 H 0.314289 0.164981 1.053256 0.059 Uiso 1 1 calc R U . . .
C26 C 0.32761(14) 0.0793(5) 0.97535(15) 0.0417(8) Uani 1 1 d . . . . .
H26 H 0.337996 -0.035326 0.992485 0.050 Uiso 1 1 calc R U . . .
C27 C 0.32651(13) 0.1274(4) 0.91525(14) 0.0335(7) Uani 1 1 d . . . . .
H27 H 0.336088 0.045120 0.891169 0.040 Uiso 1 1 calc R U . . .
C28 C 0.32290(12) 0.2180(3) 0.78697(13) 0.0248(6) Uani 1 1 d . . . . .
C29 C 0.27606(12) 0.1371(3) 0.72553(13) 0.0248(6) Uani 1 1 d . . . . .
C30 C 0.29175(13) 0.0207(4) 0.68894(14) 0.0284(6) Uani 1 1 d . . . . .
H30 H 0.259389 -0.029661 0.645076 0.034 Uiso 1 1 calc R U . . .
C31 C 0.35216(13) -0.0205(4) 0.71522(15) 0.0315(7) Uani 1 1 d . . . . .
H31 H 0.361284 -0.098181 0.689279 0.038 Uiso 1 1 calc R U . . .
C32 C 0.40151(13) 0.0509(4) 0.78062(14) 0.0306(7) Uani 1 1 d . . . . .
C33 C 0.38673(12) 0.1732(4) 0.81654(14) 0.0284(6) Uani 1 1 d . . . . .
C34 C 0.43689(13) 0.2471(4) 0.88098(15) 0.0364(7) Uani 1 1 d . . . . .
H34 H 0.428364 0.330279 0.905696 0.044 Uiso 1 1 calc R U . . .
C35 C 0.49732(14) 0.2009(5) 0.90821(16) 0.0469(9) Uani 1 1 d . . . . .
H35 H 0.530203 0.252110 0.951470 0.056 Uiso 1 1 calc R U . . .
C36 C 0.51107(14) 0.0785(5) 0.87277(17) 0.0494(9) Uani 1 1 d . . . . .
H36 H 0.553121 0.045618 0.892512 0.059 Uiso 1 1 calc R U . . .
C37 C 0.46455(14) 0.0070(5) 0.81040(16) 0.0413(8) Uani 1 1 d . . . . .
H37 H 0.474501 -0.074094 0.786284 0.050 Uiso 1 1 calc R U . . .
C38 C 0.20552(12) 0.1529(3) 0.68927(13) 0.0264(6) Uani 1 1 d . . . . .
H38A H 0.187204 0.177754 0.637647 0.032 Uiso 1 1 calc R U . . .
H38B H 0.189947 0.038559 0.691639 0.032 Uiso 1 1 calc R U . . .
C39 C 0.16300(12) 0.2345(4) 0.76304(13) 0.0276(6) Uani 1 1 d . . . . .
C40 C 0.17117(13) 0.0790(4) 0.79810(14) 0.0349(7) Uani 1 1 d . . . . .
H40 H 0.192157 -0.014601 0.792997 0.042 Uiso 1 1 calc R U . . .
C41 C 0.14725(15) 0.0667(5) 0.84089(15) 0.0425(8) Uani 1 1 d . . . . .
H41 H 0.150979 -0.038836 0.864370 0.051 Uiso 1 1 calc R U . . .
C42 C 0.11805(15) 0.2045(5) 0.85026(17) 0.0462(8) Uani 1 1 d . . . . .
H42 H 0.103072 0.192382 0.880739 0.055 Uiso 1 1 calc R U . . .
C43 C 0.11056(14) 0.3584(5) 0.81588(15) 0.0386(7) Uani 1 1 d . . . . .
H43 H 0.090526 0.452598 0.822206 0.046 Uiso 1 1 calc R U . . .
C44 C 0.13318(13) 0.3727(4) 0.77140(14) 0.0300(6) Uani 1 1 d . . . . .
C45 C 0.12940(12) 0.5078(4) 0.72467(13) 0.0280(6) Uani 1 1 d . . . . .
C46 C 0.15772(12) 0.4430(3) 0.68907(13) 0.0246(6) Uani 1 1 d . . . . .
C47 C 0.15819(12) 0.5385(3) 0.63651(13) 0.0249(6) Uani 1 1 d . . . . .
C48 C 0.12884(11) 0.7032(4) 0.61889(13) 0.0267(6) Uani 1 1 d . . . . .
C49 C 0.10012(12) 0.7672(4) 0.65401(14) 0.0283(6) Uani 1 1 d . . . . .
C50 C 0.10200(12) 0.6675(4) 0.70820(14) 0.0301(7) Uani 1 1 d . . . . .
H50 H 0.084412 0.710513 0.733237 0.036 Uiso 1 1 calc R U . . .
C51 C 0.12473(13) 0.8054(4) 0.56315(14) 0.0304(7) Uani 1 1 d . . . . .
H51 H 0.144267 0.766648 0.539691 0.036 Uiso 1 1 calc R U . . .
C52 C 0.09324(13) 0.9579(4) 0.54283(15) 0.0341(7) Uani 1 1 d . . . . .
H52 H 0.090284 1.022439 0.504792 0.041 Uiso 1 1 calc R U . . .
C53 C 0.06529(12) 1.0197(4) 0.57777(15) 0.0351(7) Uani 1 1 d . . . . .
H53 H 0.043917 1.126440 0.563604 0.042 Uiso 1 1 calc R U . . .
C54 C 0.06852(12) 0.9275(4) 0.63207(15) 0.0333(7) Uani 1 1 d . . . . .
H54 H 0.049461 0.971079 0.655396 0.040 Uiso 1 1 calc R U . . .
C55 C 0.500000 0.8014(10) 1.000000 0.099(2) Uani 1 2 d DS TU P . .
H55A H 0.474454 0.875531 0.957233 0.118 Uiso 0.257(10) 1 calc R U P A 1
H55B H 0.525546 0.875529 1.042768 0.118 Uiso 0.257(10) 1 calc R U P A 1
H55C H 0.493469 0.878084 0.960874 0.118 Uiso 0.243(10) 1 calc R U P A 2
H55D H 0.506531 0.878079 1.039127 0.118 Uiso 0.243(10) 1 calc R U P A 2
Cl1 Cl 0.4499(5) 0.6607(9) 1.0130(6) 0.101(2) Uani 0.51(2) 1 d D U P A 1
Cl1A Cl 0.4346(2) 0.7158(14) 0.9697(10) 0.136(5) Uani 0.49(2) 1 d D U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 C9 1.406(3) . ?
N1 C12 1.403(4) . ?
N1 C17 1.449(4) . ?
N2 C38 1.459(3) . ?
N2 C39 1.393(4) . ?
N2 C46 1.397(3) . ?
C1 H1 0.9500 . ?
C1 C2 1.357(5) . ?
C1 C6 1.426(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.397(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.369(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.418(4) . ?
C5 C6 1.427(4) . ?
C5 C10 1.438(4) . ?
C6 C7 1.401(4) . ?
C7 H7 0.9500 . ?
C7 C8 1.378(4) . ?
C8 C9 1.428(4) . ?
C8 C11 1.443(4) . ?
C9 C10 1.376(4) . ?
C10 C47 1.488(4) . ?
C11 C12 1.396(5) . ?
C11 C16 1.394(5) . ?
C12 C13 1.392(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.402(5) . ?
C14 H14 0.9500 . ?
C14 C15 1.377(6) . ?
C15 H15 0.9500 . ?
C15 C16 1.386(5) . ?
C16 H16 0.9500 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.523(4) . ?
C18 C19 1.421(4) . ?
C18 C23 1.377(4) . ?
C19 H19 0.9500 . ?
C19 C20 1.363(5) . ?
C20 H20 0.9500 . ?
C20 C21 1.415(5) . ?
C21 C22 1.422(4) . ?
C21 C24 1.413(4) . ?
C22 C23 1.437(4) . ?
C22 C27 1.420(4) . ?
C23 C28 1.498(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.357(5) . ?
C25 H25 0.9500 . ?
C25 C26 1.404(5) . ?
C26 H26 0.9500 . ?
C26 C27 1.372(4) . ?
C27 H27 0.9500 . ?
C28 C29 1.378(3) . ?
C28 C33 1.433(4) . ?
C29 C30 1.417(4) . ?
C29 C38 1.529(4) . ?
C30 H30 0.9500 . ?
C30 C31 1.361(4) . ?
C31 H31 0.9500 . ?
C31 C32 1.414(4) . ?
C32 C33 1.422(4) . ?
C32 C37 1.413(4) . ?
C33 C34 1.418(4) . ?
C34 H34 0.9500 . ?
C34 C35 1.367(4) . ?
C35 H35 0.9500 . ?
C35 C36 1.400(5) . ?
C36 H36 0.9500 . ?
C36 C37 1.354(4) . ?
C37 H37 0.9500 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.393(4) . ?
C39 C44 1.392(4) . ?
C40 H40 0.9500 . ?
C40 C41 1.390(5) . ?
C41 H41 0.9500 . ?
C41 C42 1.389(5) . ?
C42 H42 0.9500 . ?
C42 C43 1.378(5) . ?
C43 H43 0.9500 . ?
C43 C44 1.399(4) . ?
C44 C45 1.444(4) . ?
C45 C46 1.429(4) . ?
C45 C50 1.376(4) . ?
C46 C47 1.390(4) . ?
C47 C48 1.429(4) . ?
C48 C49 1.427(4) . ?
C48 C51 1.427(4) . ?
C49 C50 1.411(4) . ?
C49 C54 1.422(4) . ?
C50 H50 0.9500 . ?
C51 H51 0.9500 . ?
C51 C52 1.367(4) . ?
C52 H52 0.9500 . ?
C52 C53 1.401(4) . ?
C53 H53 0.9500 . ?
C53 C54 1.367(4) . ?
C54 H54 0.9500 . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 H55C 0.9900 . ?
C55 H55D 0.9900 . ?
C55 Cl1 1.831(6) . ?
C55 Cl1 1.831(6) 2_657 ?
C55 Cl1A 1.573(8) 2_657 ?
C55 Cl1A 1.573(8) . ?

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
C9 N1 C17 127.6(2) . . ?
C12 N1 C9 108.0(2) . . ?
C12 N1 C17 124.3(2) . . ?
C39 N2 C38 122.5(2) . . ?
C39 N2 C46 108.3(2) . . ?
C46 N2 C38 128.4(2) . . ?
C2 C1 H1 119.2 . . ?
C2 C1 C6 121.7(3) . . ?
C6 C1 H1 119.2 . . ?
C1 C2 H2 120.2 . . ?
C1 C2 C3 119.7(3) . . ?
C3 C2 H2 120.2 . . ?
C2 C3 H3 119.7 . . ?
C4 C3 C2 120.7(3) . . ?
C4 C3 H3 119.7 . . ?
C3 C4 H4 119.2 . . ?
C3 C4 C5 121.7(3) . . ?
C5 C4 H4 119.2 . . ?
C4 C5 C6 117.5(2) . . ?
C4 C5 C10 121.7(3) . . ?
C6 C5 C10 120.8(3) . . ?
C1 C6 C5 118.8(3) . . ?
C7 C6 C1 121.9(3) . . ?
C7 C6 C5 119.4(2) . . ?
C6 C7 H7 120.1 . . ?
C8 C7 C6 119.9(3) . . ?
C8 C7 H7 120.1 . . ?
C7 C8 C9 120.7(3) . . ?
C7 C8 C11 132.4(3) . . ?
C9 C8 C11 107.0(3) . . ?
N1 C9 C8 108.2(2) . . ?
C10 C9 N1 130.3(3) . . ?
C10 C9 C8 121.5(2) . . ?
C5 C10 C47 118.4(2) . . ?
C9 C10 C5 117.5(3) . . ?
C9 C10 C47 124.0(2) . . ?
C12 C11 C8 107.1(3) . . ?
C16 C11 C8 132.5(3) . . ?
C16 C11 C12 120.4(3) . . ?
C11 C12 N1 109.7(2) . . ?
C13 C12 N1 128.4(3) . . ?
C13 C12 C11 122.0(3) . . ?
C12 C13 H13 121.9 . . ?
C12 C13 C14 116.2(4) . . ?
C14 C13 H13 121.9 . . ?
C13 C14 H14 118.8 . . ?
C15 C14 C13 122.4(3) . . ?
C15 C14 H14 118.8 . . ?
C14 C15 H15 119.6 . . ?
C14 C15 C16 120.8(4) . . ?
C16 C15 H15 119.6 . . ?
C11 C16 H16 120.9 . . ?
C15 C16 C11 118.2(4) . . ?
C15 C16 H16 120.9 . . ?
N1 C17 H17A 107.0 . . ?
N1 C17 H17B 107.0 . . ?
N1 C17 C18 121.2(2) . . ?
H17A C17 H17B 106.8 . . ?
C18 C17 H17A 107.0 . . ?
C18 C17 H17B 107.0 . . ?
C19 C18 C17 112.8(3) . . ?
C23 C18 C17 128.0(3) . . ?
C23 C18 C19 119.2(3) . . ?
C18 C19 H19 119.1 . . ?
C20 C19 C18 121.7(3) . . ?
C20 C19 H19 119.1 . . ?
C19 C20 H20 119.6 . . ?
C19 C20 C21 120.7(3) . . ?
C21 C20 H20 119.6 . . ?
C20 C21 C22 118.4(3) . . ?
C24 C21 C20 122.6(3) . . ?
C24 C21 C22 118.9(3) . . ?
C21 C22 C23 119.8(3) . . ?
C27 C22 C21 118.0(3) . . ?
C27 C22 C23 122.2(3) . . ?
C18 C23 C22 120.0(3) . . ?
C18 C23 C28 122.5(3) . . ?
C22 C23 C28 117.5(2) . . ?
C21 C24 H24 119.1 . . ?
C25 C24 C21 121.7(3) . . ?
C25 C24 H24 119.1 . . ?
C24 C25 H25 120.1 . . ?
C24 C25 C26 119.8(3) . . ?
C26 C25 H25 120.1 . . ?
C25 C26 H26 119.8 . . ?
C27 C26 C25 120.3(3) . . ?
C27 C26 H26 119.8 . . ?
C22 C27 H27 119.4 . . ?
C26 C27 C22 121.2(3) . . ?
C26 C27 H27 119.4 . . ?
C29 C28 C23 122.3(2) . . ?
C29 C28 C33 119.7(2) . . ?
C33 C28 C23 117.9(2) . . ?
C28 C29 C30 119.5(2) . . ?
C28 C29 C38 128.3(2) . . ?
C30 C29 C38 112.2(2) . . ?
C29 C30 H30 119.3 . . ?
C31 C30 C29 121.5(2) . . ?
C31 C30 H30 119.3 . . ?
C30 C31 H31 119.6 . . ?
C30 C31 C32 120.8(3) . . ?
C32 C31 H31 119.6 . . ?
C31 C32 C33 118.4(3) . . ?
C37 C32 C31 122.2(3) . . ?
C37 C32 C33 119.4(3) . . ?
C32 C33 C28 119.8(2) . . ?
C34 C33 C28 122.5(3) . . ?
C34 C33 C32 117.7(3) . . ?
C33 C34 H34 119.4 . . ?
C35 C34 C33 121.2(3) . . ?
C35 C34 H34 119.4 . . ?
C34 C35 H35 119.8 . . ?
C34 C35 C36 120.4(3) . . ?
C36 C35 H35 119.8 . . ?
C35 C36 H36 119.9 . . ?
C37 C36 C35 120.2(3) . . ?
C37 C36 H36 119.9 . . ?
C32 C37 H37 119.4 . . ?
C36 C37 C32 121.1(3) . . ?
C36 C37 H37 119.4 . . ?
N2 C38 C29 120.6(2) . . ?
N2 C38 H38A 107.2 . . ?
N2 C38 H38B 107.2 . . ?
C29 C38 H38A 107.2 . . ?
C29 C38 H38B 107.2 . . ?
H38A C38 H38B 106.8 . . ?
C40 C39 N2 128.6(3) . . ?
C44 C39 N2 109.8(2) . . ?
C44 C39 C40 121.6(3) . . ?
C39 C40 H40 121.5 . . ?
C41 C40 C39 117.1(3) . . ?
C41 C40 H40 121.5 . . ?
C40 C41 H41 119.1 . . ?
C42 C41 C40 121.8(3) . . ?
C42 C41 H41 119.1 . . ?
C41 C42 H42 119.6 . . ?
C43 C42 C41 120.8(3) . . ?
C43 C42 H42 119.6 . . ?
C42 C43 H43 120.8 . . ?
C42 C43 C44 118.4(3) . . ?
C44 C43 H43 120.8 . . ?
C39 C44 C43 120.3(3) . . ?
C39 C44 C45 107.0(2) . . ?
C43 C44 C45 132.6(3) . . ?
C46 C45 C44 106.7(2) . . ?
C50 C45 C44 132.3(3) . . ?
C50 C45 C46 120.9(3) . . ?
N2 C46 C45 108.1(2) . . ?
C47 C46 N2 130.7(3) . . ?
C47 C46 C45 121.2(2) . . ?
C46 C47 C10 122.0(2) . . ?
C46 C47 C48 117.6(3) . . ?
C48 C47 C10 120.2(2) . . ?
C49 C48 C47 121.2(2) . . ?
C49 C48 C51 117.8(2) . . ?
C51 C48 C47 121.0(3) . . ?
C50 C49 C48 119.3(2) . . ?
C50 C49 C54 121.4(3) . . ?
C54 C49 C48 119.3(3) . . ?
C45 C50 C49 119.8(3) . . ?
C45 C50 H50 120.1 . . ?
C49 C50 H50 120.1 . . ?
C48 C51 H51 119.3 . . ?
C52 C51 C48 121.3(3) . . ?
C52 C51 H51 119.3 . . ?
C51 C52 H52 119.8 . . ?
C51 C52 C53 120.4(3) . . ?
C53 C52 H52 119.8 . . ?
C52 C53 H53 119.7 . . ?
C54 C53 C52 120.5(3) . . ?
C54 C53 H53 119.7 . . ?
C49 C54 H54 119.7 . . ?
C53 C54 C49 120.7(3) . . ?
C53 C54 H54 119.7 . . ?
H55A C55 H55B 108.6 . . ?
H55C C55 H55D 105.8 . . ?
Cl1 C55 H55A 110.4 2_657 . ?
Cl1 C55 H55A 110.4 . . ?
Cl1 C55 H55B 110.4 . . ?
Cl1 C55 H55B 110.4 2_657 . ?
Cl1 C55 Cl1 106.4(6) 2_657 . ?
Cl1A C55 H55C 104.8 2_657 . ?
Cl1A C55 H55C 104.8 . . ?
Cl1A C55 H55D 104.8 . . ?
Cl1A C55 H55D 104.8 2_657 . ?
Cl1A C55 Cl1A 129.8(9) 2_657 . ?
C55 Cl1A H55A 18.89(18) . 2_657 ?

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 C9 C10 C5 177.3(3) . . . . ?
N1 C9 C10 C47 -6.1(5) . . . . ?
N1 C12 C13 C14 179.2(3) . . . . ?
N1 C17 C18 C19 -165.7(2) . . . . ?
N1 C17 C18 C23 17.1(4) . . . . ?
N2 C39 C40 C41 -176.8(3) . . . . ?
N2 C39 C44 C43 178.4(2) . . . . ?
N2 C39 C44 C45 1.7(3) . . . . ?
N2 C46 C47 C10 2.6(4) . . . . ?
N2 C46 C47 C48 176.8(2) . . . . ?
C1 C2 C3 C4 -0.6(4) . . . . ?
C1 C6 C7 C8 177.8(3) . . . . ?
C2 C1 C6 C5 1.9(4) . . . . ?
C2 C1 C6 C7 -178.6(3) . . . . ?
C2 C3 C4 C5 2.0(4) . . . . ?
C3 C4 C5 C6 -1.4(4) . . . . ?
C3 C4 C5 C10 178.7(3) . . . . ?
C4 C5 C6 C1 -0.5(4) . . . . ?
C4 C5 C6 C7 -180.0(3) . . . . ?
C4 C5 C10 C9 -176.4(3) . . . . ?
C4 C5 C10 C47 6.8(4) . . . . ?
C5 C6 C7 C8 -2.7(4) . . . . ?
C5 C10 C47 C46 100.4(3) . . . . ?
C5 C10 C47 C48 -73.7(3) . . . . ?
C6 C1 C2 C3 -1.4(5) . . . . ?
C6 C5 C10 C9 3.7(4) . . . . ?
C6 C5 C10 C47 -173.1(2) . . . . ?
C6 C7 C8 C9 1.9(4) . . . . ?
C6 C7 C8 C11 -178.4(3) . . . . ?
C7 C8 C9 N1 -179.6(3) . . . . ?
C7 C8 C9 C10 1.9(4) . . . . ?
C7 C8 C11 C12 178.5(3) . . . . ?
C7 C8 C11 C16 -1.3(6) . . . . ?
C8 C9 C10 C5 -4.6(4) . . . . ?
C8 C9 C10 C47 172.0(3) . . . . ?
C8 C11 C12 N1 2.3(3) . . . . ?
C8 C11 C12 C13 -177.0(3) . . . . ?
C8 C11 C16 C15 178.0(3) . . . . ?
C9 N1 C12 C11 -2.0(3) . . . . ?
C9 N1 C12 C13 177.2(3) . . . . ?
C9 N1 C17 C18 89.9(3) . . . . ?
C9 C8 C11 C12 -1.8(3) . . . . ?
C9 C8 C11 C16 178.5(3) . . . . ?
C9 C10 C47 C46 -76.2(3) . . . . ?
C9 C10 C47 C48 109.8(3) . . . . ?
C10 C5 C6 C1 179.4(3) . . . . ?
C10 C5 C6 C7 -0.1(4) . . . . ?
C10 C47 C48 C49 174.3(2) . . . . ?
C10 C47 C48 C51 -2.7(3) . . . . ?
C11 C8 C9 N1 0.6(3) . . . . ?
C11 C8 C9 C10 -177.9(2) . . . . ?
C11 C12 C13 C14 -1.7(4) . . . . ?
C12 N1 C9 C8 0.8(3) . . . . ?
C12 N1 C9 C10 179.2(3) . . . . ?
C12 N1 C17 C18 -95.0(3) . . . . ?
C12 C11 C16 C15 -1.7(5) . . . . ?
C12 C13 C14 C15 -0.5(5) . . . . ?
C13 C14 C15 C16 1.5(6) . . . . ?
C14 C15 C16 C11 -0.4(5) . . . . ?
C16 C11 C12 N1 -177.9(3) . . . . ?
C16 C11 C12 C13 2.8(4) . . . . ?
C17 N1 C9 C8 176.5(3) . . . . ?
C17 N1 C9 C10 -5.2(5) . . . . ?
C17 N1 C12 C11 -177.8(3) . . . . ?
C17 N1 C12 C13 1.4(5) . . . . ?
C17 C18 C19 C20 -176.4(3) . . . . ?
C17 C18 C23 C22 174.3(2) . . . . ?
C17 C18 C23 C28 -4.1(4) . . . . ?
C18 C19 C20 C21 0.3(4) . . . . ?
C18 C23 C28 C29 -81.8(4) . . . . ?
C18 C23 C28 C33 99.2(3) . . . . ?
C19 C18 C23 C22 -2.7(4) . . . . ?
C19 C18 C23 C28 178.9(2) . . . . ?
C19 C20 C21 C22 -0.1(4) . . . . ?
C19 C20 C21 C24 179.2(3) . . . . ?
C20 C21 C22 C23 -1.5(4) . . . . ?
C20 C21 C22 C27 178.1(3) . . . . ?
C20 C21 C24 C25 -177.9(3) . . . . ?
C21 C22 C23 C18 2.9(4) . . . . ?
C21 C22 C23 C28 -178.5(2) . . . . ?
C21 C22 C27 C26 0.5(4) . . . . ?
C21 C24 C25 C26 -0.8(5) . . . . ?
C22 C21 C24 C25 1.4(4) . . . . ?
C22 C23 C28 C29 99.7(3) . . . . ?
C22 C23 C28 C33 -79.3(3) . . . . ?
C23 C18 C19 C20 1.1(4) . . . . ?
C23 C22 C27 C26 -179.9(3) . . . . ?
C23 C28 C29 C30 175.8(2) . . . . ?
C23 C28 C29 C38 -5.1(4) . . . . ?
C23 C28 C33 C32 -178.3(2) . . . . ?
C23 C28 C33 C34 1.3(4) . . . . ?
C24 C21 C22 C23 179.1(3) . . . . ?
C24 C21 C22 C27 -1.2(4) . . . . ?
C24 C25 C26 C27 0.0(5) . . . . ?
C25 C26 C27 C22 0.1(4) . . . . ?
C27 C22 C23 C18 -176.7(2) . . . . ?
C27 C22 C23 C28 1.8(4) . . . . ?
C28 C29 C30 C31 3.7(4) . . . . ?
C28 C29 C38 N2 6.4(4) . . . . ?
C28 C33 C34 C35 179.5(3) . . . . ?
C29 C28 C33 C32 2.7(4) . . . . ?
C29 C28 C33 C34 -177.7(3) . . . . ?
C29 C30 C31 C32 0.5(4) . . . . ?
C30 C29 C38 N2 -174.6(2) . . . . ?
C30 C31 C32 C33 -3.0(4) . . . . ?
C30 C31 C32 C37 178.1(3) . . . . ?
C31 C32 C33 C28 1.4(4) . . . . ?
C31 C32 C33 C34 -178.3(3) . . . . ?
C31 C32 C37 C36 179.3(3) . . . . ?
C32 C33 C34 C35 -0.9(5) . . . . ?
C33 C28 C29 C30 -5.2(4) . . . . ?
C33 C28 C29 C38 173.8(3) . . . . ?
C33 C32 C37 C36 0.4(5) . . . . ?
C33 C34 C35 C36 0.0(5) . . . . ?
C34 C35 C36 C37 1.1(6) . . . . ?
C35 C36 C37 C32 -1.3(6) . . . . ?
C37 C32 C33 C28 -179.7(3) . . . . ?
C37 C32 C33 C34 0.7(4) . . . . ?
C38 N2 C39 C40 5.0(4) . . . . ?
C38 N2 C39 C44 -173.1(2) . . . . ?
C38 N2 C46 C45 172.4(2) . . . . ?
C38 N2 C46 C47 -5.2(4) . . . . ?
C38 C29 C30 C31 -175.5(3) . . . . ?
C39 N2 C38 C29 -96.2(3) . . . . ?
C39 N2 C46 C45 3.0(3) . . . . ?
C39 N2 C46 C47 -174.6(2) . . . . ?
C39 C40 C41 C42 -1.9(4) . . . . ?
C39 C44 C45 C46 0.2(3) . . . . ?
C39 C44 C45 C50 175.9(3) . . . . ?
C40 C39 C44 C43 0.1(4) . . . . ?
C40 C39 C44 C45 -176.6(2) . . . . ?
C40 C41 C42 C43 1.4(5) . . . . ?
C41 C42 C43 C44 -0.1(5) . . . . ?
C42 C43 C44 C39 -0.6(4) . . . . ?
C42 C43 C44 C45 175.1(3) . . . . ?
C43 C44 C45 C46 -175.9(3) . . . . ?
C43 C44 C45 C50 -0.3(5) . . . . ?
C44 C39 C40 C41 1.1(4) . . . . ?
C44 C45 C46 N2 -2.0(3) . . . . ?
C44 C45 C46 C47 175.9(2) . . . . ?
C44 C45 C50 C49 -173.3(3) . . . . ?
C45 C46 C47 C10 -174.7(2) . . . . ?
C45 C46 C47 C48 -0.6(3) . . . . ?
C46 N2 C38 C29 95.8(3) . . . . ?
C46 N2 C39 C40 175.2(2) . . . . ?
C46 N2 C39 C44 -2.9(3) . . . . ?
C46 C45 C50 C49 1.8(4) . . . . ?
C46 C47 C48 C49 0.0(3) . . . . ?
C46 C47 C48 C51 -177.0(2) . . . . ?
C47 C48 C49 C50 1.4(3) . . . . ?
C47 C48 C49 C54 -176.6(2) . . . . ?
C47 C48 C51 C52 175.7(2) . . . . ?
C48 C49 C50 C45 -2.3(4) . . . . ?
C48 C49 C54 C53 0.3(4) . . . . ?
C48 C51 C52 C53 1.5(4) . . . . ?
C49 C48 C51 C52 -1.4(4) . . . . ?
C50 C45 C46 N2 -178.2(2) . . . . ?
C50 C45 C46 C47 -0.4(4) . . . . ?
C50 C49 C54 C53 -177.7(2) . . . . ?
C51 C48 C49 C50 178.5(2) . . . . ?
C51 C48 C49 C54 0.5(3) . . . . ?
C51 C52 C53 C54 -0.7(4) . . . . ?
C52 C53 C54 C49 -0.2(4) . . . . ?
C54 C49 C50 C45 175.6(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.95(4)
2 0.05(4)

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 2372808'
loop_
_audit_author_name
_audit_author_address
BNCz
;Shenzhen University
China
;
_audit_update_record             
;
2024-07-23 deposited with the CCDC.	2024-10-04 downloaded from the CCDC.
;
_audit_creation_date             2024-01-08
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C74 H46 N4, C H2 Cl2'
_chemical_formula_sum            'C75 H48 Cl2 N4'
_chemical_formula_weight         1076.07
_chemical_absolute_configuration ?
_chemical_melting_point          ?
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'
Cl Cl 0.1484 0.1585 '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'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'

_cell_length_a                   14.082(2)
_cell_length_b                   16.518(2)
_cell_length_c                   26.742(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6220.4(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3776
_cell_measurement_temperature    294.3
_cell_measurement_theta_max      30.63
_cell_measurement_theta_min      2.58
_shelx_estimated_absorpt_T_max   0.990
_shelx_estimated_absorpt_T_min   0.987
_exptl_absorpt_coefficient_mu    0.150
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_correction_T_min  0.6457
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0893 before and 0.0758 after correction.
The Ratio of minimum to maximum transmission is 0.8653.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.149
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2240
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.2081
_diffrn_reflns_av_unetI/netI     0.1680
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            72869
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         2.436
_diffrn_ambient_temperature      294.3
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.814
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                4067
_reflns_number_total             10932
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.202
_refine_diff_density_min         -0.341
_refine_diff_density_rms         0.053
_refine_ls_abs_structure_details 
;
 Flack x determined using 1091 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.01(9)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.927
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     730
_refine_ls_number_reflns         10932
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.2236
_refine_ls_R_factor_gt           0.0809
_refine_ls_restrained_S_all      0.936
_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)+(0.1059P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1751
_refine_ls_wR_factor_ref         0.2455
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Uiso/Uaniso restraints and constraints
C08Y \\sim Cl \\sim Cl1: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
3.a Secondary CH2 refined with riding coordinates:
 C021(H02A,H02B), C029(H02C,H02D), C02U(H02E,H02F), C05D(H05A,H05B), C08Y(H08A,
 H08B)
3.b Aromatic/amide H refined with riding coordinates:
 C00P(H00P), C01F(H01F), C020(H020), C03I(H03I), C03K(H03K), C03U(H03U),
 C04B(H04B), C04S(H04S), C04W(H04W), C050(H050), C05C(H05C), C05J(H05J),
 C05S(H05S), C05V(H05V), C066(H066), C068(H068), C069(H069), C06D(H06D),
 C06F(H06F), C06K(H06K), C06S(H06S), C06U(H06U), C06W(H06W), C076(H076),
 C07B(H07B), C07C(H07C), C07E(H07E), C07G(H07G), C07J(H07J), C07M(H07M),
 C07R(H07R), C081(H081), C08C(H08C), C08E(H08E), C08H(H08H), C08I(H08I),
 C08J(H08J), C08R(H08R)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
N002 N 0.2914(5) 1.2576(4) 0.9215(3) 0.059(2) Uani 1 1 d . . . . .
N00B N 0.5577(6) 0.9257(4) 0.9794(3) 0.062(2) Uani 1 1 d . . . . .
N00L N 0.3304(6) 0.8948(4) 1.0603(3) 0.060(2) Uani 1 1 d . . . . .
N00O N 0.2024(6) 1.0869(5) 0.8296(3) 0.066(2) Uani 1 1 d . . . . .
C00T C 0.6666(7) 0.9698(6) 1.0366(4) 0.065(3) Uani 1 1 d . . . . .
C00J C 0.3549(6) 1.0068(5) 0.9975(4) 0.054(2) Uani 1 1 d . . . . .
C00P C 0.3010(6) 1.0766(6) 0.9905(3) 0.053(2) Uani 1 1 d . . . . .
H00P H 0.275158 1.101686 1.018480 0.064 Uiso 1 1 calc R U . . .
C013 C 0.6166(8) 0.9798(6) 0.9552(4) 0.063(3) Uani 1 1 d . . . . .
C015 C 0.2837(6) 1.1109(5) 0.9433(4) 0.051(2) Uani 1 1 d . . . . .
C019 C 0.3944(7) 0.9699(5) 0.9557(4) 0.055(2) Uani 1 1 d . . . . .
C01F C 0.3721(7) 0.9999(5) 0.9087(4) 0.061(3) Uani 1 1 d . . . . .
H01F H 0.394829 0.972470 0.880770 0.073 Uiso 1 1 calc R U . . .
C01H C 0.0485(8) 1.2709(6) 0.8414(4) 0.066(3) Uani 1 1 d . . . . .
C01K C 0.1359(7) 1.2271(6) 0.8383(4) 0.062(3) Uani 1 1 d . . . . .
C01O C 0.3797(7) 0.8208(5) 1.0628(3) 0.057(2) Uani 1 1 d . . . . .
C01V C 0.4787(8) 0.8066(6) 1.0633(3) 0.062(3) Uani 1 1 d . . . . .
C020 C 0.0445(8) 1.3573(6) 0.8457(4) 0.073(3) Uani 1 1 d . . . . .
H020 H 0.101627 1.385137 0.848484 0.088 Uiso 1 1 calc R U . . .
C021 C 0.3005(7) 1.0957(6) 0.8474(3) 0.061(3) Uani 1 1 d . . . . .
H02A H 0.318966 1.151994 0.844204 0.074 Uiso 1 1 calc R U . . .
H02B H 0.341716 1.064194 0.825792 0.074 Uiso 1 1 calc R U . . .
C027 C 0.3172(6) 1.0692(5) 0.9013(4) 0.053(2) Uani 1 1 d . . . . .
C029 C 0.2310(6) 1.1905(5) 0.9420(4) 0.057(2) Uani 1 1 d . . . . .
H02C H 0.174609 1.184781 0.921542 0.069 Uiso 1 1 calc R U . . .
H02D H 0.210905 1.204455 0.975654 0.069 Uiso 1 1 calc R U . . .
C02F C 0.5885(7) 0.9163(6) 1.0299(4) 0.061(3) Uani 1 1 d . . . . .
C02R C 0.1290(7) 1.1448(6) 0.8335(4) 0.063(3) Uani 1 1 d . . . . .
C02U C 0.3680(7) 0.9765(5) 1.0515(3) 0.060(3) Uani 1 1 d . . . . .
H02E H 0.435165 0.976893 1.059522 0.072 Uiso 1 1 calc R U . . .
H02F H 0.336590 1.013934 1.074074 0.072 Uiso 1 1 calc R U . . .
C02V C 0.2907(7) 1.2880(5) 0.8730(4) 0.058(2) Uani 1 1 d . . . . .
C02W C 0.6840(8) 1.0084(7) 0.9894(5) 0.080(3) Uani 1 1 d . . . . .
C035 C 0.4201(8) 1.3377(6) 0.9140(5) 0.077(3) Uani 1 1 d . . . . .
C037 C 0.6718(8) 0.9363(7) 1.1229(5) 0.077(3) Uani 1 1 d . . . . .
C03A C 0.5496(7) 0.8721(6) 1.0676(4) 0.062(3) Uani 1 1 d . . . . .
C03C C 0.2329(8) 0.8780(6) 1.0623(4) 0.067(3) Uani 1 1 d . . . . .
C03I C 0.5583(9) 0.8441(6) 1.1599(4) 0.082(3) Uani 1 1 d . . . . .
H03I H 0.507491 0.808794 1.155630 0.098 Uiso 1 1 calc R U . . .
C03K C 0.3983(7) 1.2718(6) 0.9950(5) 0.079(3) Uani 1 1 d . . . . .
H03K H 0.364825 1.236230 1.015393 0.095 Uiso 1 1 calc R U . . .
C03M C 0.3128(7) 0.7579(6) 1.0630(4) 0.061(3) Uani 1 1 d . . . . .
C03U C 0.2102(10) 1.3247(7) 0.6981(5) 0.090(4) Uani 1 1 d . . . . .
H03U H 0.170983 1.313014 0.671018 0.108 Uiso 1 1 calc R U . . .
C03W C 0.5083(7) 0.7236(5) 1.0626(4) 0.063(3) Uani 1 1 d . . . . .
C03Y C 0.3708(7) 1.2857(6) 0.9469(5) 0.068(3) Uani 1 1 d . . . . .
C03Z C -0.0419(8) 1.2305(7) 0.8387(4) 0.071(3) Uani 1 1 d . . . . .
C042 C 0.1593(9) 1.0096(6) 0.8200(4) 0.064(3) Uani 1 1 d . . . . .
C045 C 0.3729(7) 1.3381(5) 0.8669(5) 0.070(3) Uani 1 1 d . . . . .
C04A C 0.2194(8) 0.7934(6) 1.0646(4) 0.067(3) Uani 1 1 d . . . . .
C04B C -0.0354(9) 1.4005(7) 0.8460(5) 0.091(4) Uani 1 1 d . . . . .
H04B H -0.033785 1.456782 0.846611 0.110 Uiso 1 1 calc R U . . .
C04C C 0.0413(8) 1.1029(6) 0.8287(3) 0.064(3) Uani 1 1 d . . . . .
C04J C 0.0629(9) 1.0199(6) 0.8178(4) 0.072(3) Uani 1 1 d . . . . .
C04S C 0.0060(9) 0.9524(7) 0.8051(5) 0.090(4) Uani 1 1 d . . . . .
H04S H -0.059410 0.957688 0.801617 0.108 Uiso 1 1 calc R U . . .
C04W C 0.7076(8) 0.9787(7) 1.0827(5) 0.086(4) Uani 1 1 d . . . . .
H04W H 0.759278 1.013038 1.086822 0.103 Uiso 1 1 calc R U . . .
C050 C 0.1913(8) 1.2940(6) 0.7442(4) 0.075(3) Uani 1 1 d . . . . .
H050 H 0.137836 1.261612 0.748036 0.090 Uiso 1 1 calc R U . . .
C052 C 0.4407(8) 0.6594(5) 1.0623(4) 0.069(3) Uani 1 1 d . . . . .
C055 C 0.2259(7) 1.2746(6) 0.8338(4) 0.062(3) Uani 1 1 d . . . . .
C05C C 0.1592(8) 0.9319(7) 1.0629(4) 0.073(3) Uani 1 1 d . . . . .
H05C H 0.168765 0.987478 1.060703 0.087 Uiso 1 1 calc R U . . .
C05D C 0.4663(6) 0.8992(5) 0.9584(4) 0.061(3) Uani 1 1 d . . . . .
H05A H 0.440275 0.856228 0.978911 0.073 Uiso 1 1 calc R U . . .
H05B H 0.476495 0.877741 0.925029 0.073 Uiso 1 1 calc R U . . .
C05J C 0.5928(10) 0.8540(8) 1.2073(5) 0.106(5) Uani 1 1 d . . . . .
H05J H 0.566469 0.827504 1.234651 0.127 Uiso 1 1 calc R U . . .
C05S C 0.4734(10) 0.5775(7) 1.0630(4) 0.094(4) Uani 1 1 d . . . . .
H05S H 0.429975 0.535079 1.063661 0.113 Uiso 1 1 calc R U . . .
C05V C 0.0684(9) 0.8978(8) 1.0672(4) 0.094(4) Uani 1 1 d . . . . .
H05V H 0.016396 0.932489 1.068525 0.113 Uiso 1 1 calc R U . . .
C05X C 0.5949(8) 0.8842(6) 1.1158(4) 0.069(3) Uani 1 1 d . . . . .
C060 C 0.2486(8) 1.3088(6) 0.7863(4) 0.073(3) Uani 1 1 d . . . . .
C066 C 0.6065(8) 0.7018(6) 1.0625(4) 0.073(3) Uani 1 1 d . . . . .
H066 H 0.652044 0.742596 1.062025 0.087 Uiso 1 1 calc R U . . .
C068 C 0.7526(9) 1.0650(8) 0.9714(6) 0.101(4) Uani 1 1 d . . . . .
H068 H 0.798825 1.084557 0.993121 0.121 Uiso 1 1 calc R U . . .
C069 C 0.3426(9) 0.6784(6) 1.0628(4) 0.075(3) Uani 1 1 d . . . . .
H069 H 0.297932 0.636910 1.063044 0.091 Uiso 1 1 calc R U . . .
C06D C -0.1220(11) 1.3584(10) 0.8454(5) 0.107(5) Uani 1 1 d . . . . .
H06D H -0.178279 1.387570 0.848037 0.129 Uiso 1 1 calc R U . . .
C06F C 0.1274(9) 0.7635(7) 1.0693(4) 0.082(3) Uani 1 1 d . . . . .
H06F H 0.117970 0.707976 1.072296 0.098 Uiso 1 1 calc R U . . .
C06K C 0.4798(8) 1.3134(7) 1.0128(5) 0.098(4) Uani 1 1 d . . . . .
H06K H 0.500434 1.306816 1.045595 0.118 Uiso 1 1 calc R U . . .
C06S C 0.5296(8) 1.3660(7) 0.9790(6) 0.105(5) Uani 1 1 d . . . . .
H06S H 0.585000 1.390808 0.990031 0.125 Uiso 1 1 calc R U . . .
C06U C 0.5660(11) 0.5622(7) 1.0628(5) 0.096(4) Uani 1 1 d . . . . .
H06U H 0.586106 0.508601 1.062413 0.115 Uiso 1 1 calc R U . . .
C06W C 0.2057(9) 0.9380(7) 0.8128(4) 0.081(3) Uani 1 1 d . . . . .
H06W H 0.271148 0.933122 0.816478 0.098 Uiso 1 1 calc R U . . .
C075 C 0.3299(9) 1.3604(6) 0.7810(4) 0.074(3) Uani 1 1 d . . . . .
C076 C 0.4993(8) 1.3813(7) 0.9311(5) 0.099(4) Uani 1 1 d . . . . .
H076 H 0.529882 1.418953 0.910869 0.118 Uiso 1 1 calc R U . . .
C07B C -0.1267(8) 1.2757(9) 0.8409(4) 0.089(4) Uani 1 1 d . . . . .
H07B H -0.185227 1.249751 0.839360 0.107 Uiso 1 1 calc R U . . .
C07C C 0.3904(8) 1.3731(6) 0.8220(4) 0.072(3) Uani 1 1 d . . . . .
H07C H 0.443331 1.406209 0.818361 0.087 Uiso 1 1 calc R U . . .
C07E C 0.0482(12) 0.8809(8) 0.7983(5) 0.108(5) Uani 1 1 d . . . . .
H07E H 0.010905 0.835395 0.792497 0.129 Uiso 1 1 calc R U . . .
C07G C 0.0519(9) 0.8135(8) 1.0695(5) 0.096(4) Uani 1 1 d . . . . .
H07G H -0.009612 0.793113 1.071133 0.115 Uiso 1 1 calc R U . . .
C07J C 0.1482(12) 0.8726(7) 0.7995(5) 0.103(4) Uani 1 1 d . . . . .
H07J H 0.175826 0.823161 0.791483 0.124 Uiso 1 1 calc R U . . .
C07M C 0.2903(11) 1.3744(9) 0.6923(5) 0.110(5) Uani 1 1 d . . . . .
H07M H 0.304651 1.395704 0.661008 0.132 Uiso 1 1 calc R U . . .
C07R C 0.6706(11) 0.9069(9) 1.2119(5) 0.112(5) Uani 1 1 d . . . . .
H07R H 0.699394 0.912410 1.242996 0.135 Uiso 1 1 calc R U . . .
C081 C 0.6130(8) 1.0072(7) 0.9070(5) 0.083(3) Uani 1 1 d . . . . .
H081 H 0.566219 0.989984 0.884882 0.100 Uiso 1 1 calc R U . . .
C08C C 0.6351(9) 0.6242(7) 1.0630(4) 0.084(3) Uani 1 1 d . . . . .
H08C H 0.699439 0.611485 1.063568 0.101 Uiso 1 1 calc R U . . .
C08E C 0.7060(10) 0.9509(8) 1.1722(6) 0.106(4) Uani 1 1 d . . . . .
H08E H 0.752280 0.990154 1.177633 0.127 Uiso 1 1 calc R U . . .
C08H C 0.3460(11) 1.3916(8) 0.7313(5) 0.106(4) Uani 1 1 d . . . . .
H08H H 0.397906 1.425380 0.726191 0.128 Uiso 1 1 calc R U . . .
C08I C -0.0448(8) 1.1455(7) 0.8308(4) 0.076(3) Uani 1 1 d . . . . .
H08I H -0.102464 1.118686 0.827077 0.091 Uiso 1 1 calc R U . . .
C08J C 0.7516(11) 1.0908(8) 0.9229(6) 0.109(5) Uani 1 1 d . . . . .
H08J H 0.796909 1.127053 0.911079 0.131 Uiso 1 1 calc R U . . .
C08R C 0.6828(10) 1.0621(9) 0.8926(5) 0.104(4) Uani 1 1 d . . . . .
H08R H 0.681949 1.080361 0.859712 0.124 Uiso 1 1 calc R U . . .
Cl1 Cl 0.1958(6) 1.0822(4) 0.6923(2) 0.244(3) Uani 1 1 d . U . . .
C08Y C 0.3225(18) 1.1105(16) 0.7010(8) 0.236(8) Uani 1 1 d . U . . .
H08A H 0.344815 1.139810 0.671817 0.283 Uiso 1 1 calc R U . . .
H08B H 0.328690 1.145681 0.729833 0.283 Uiso 1 1 calc R U . . .
Cl Cl 0.3850(7) 1.0318(6) 0.7088(3) 0.343(5) Uani 1 1 d . U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
N002 C029 1.501(10) . ?
N002 C02V 1.391(11) . ?
N002 C03Y 1.386(12) . ?
N00B C013 1.381(11) . ?
N00B C02F 1.426(12) . ?
N00B C05D 1.472(11) . ?
N00L C01O 1.407(10) . ?
N00L C02U 1.469(10) . ?
N00L C03C 1.401(12) . ?
N00O C021 1.468(11) . ?
N00O C02R 1.412(12) . ?
N00O C042 1.438(12) . ?
C00T C02F 1.423(13) . ?
C00T C02W 1.434(14) . ?
C00T C04W 1.368(14) . ?
C00J C00P 1.392(11) . ?
C00J C019 1.389(12) . ?
C00J C02U 1.539(12) . ?
C00P H00P 0.9300 . ?
C00P C015 1.405(11) . ?
C013 C02W 1.400(13) . ?
C013 C081 1.367(14) . ?
C015 C027 1.400(12) . ?
C015 C029 1.510(11) . ?
C019 C01F 1.388(12) . ?
C019 C05D 1.547(11) . ?
C01F H01F 0.9300 . ?
C01F C027 1.396(12) . ?
C01H C01K 1.430(13) . ?
C01H C020 1.432(13) . ?
C01H C03Z 1.441(14) . ?
C01K C02R 1.368(13) . ?
C01K C055 1.496(13) . ?
C01O C01V 1.414(13) . ?
C01O C03M 1.403(12) . ?
C01V C03A 1.478(13) . ?
C01V C03W 1.432(12) . ?
C020 H020 0.9300 . ?
C020 C04B 1.332(13) . ?
C021 H02A 0.9700 . ?
C021 H02B 0.9700 . ?
C021 C027 1.524(12) . ?
C029 H02C 0.9700 . ?
C029 H02D 0.9700 . ?
C02F C03A 1.359(13) . ?
C02R C04C 1.421(13) . ?
C02U H02E 0.9700 . ?
C02U H02F 0.9700 . ?
C02V C045 1.433(13) . ?
C02V C055 1.408(13) . ?
C02W C068 1.428(15) . ?
C035 C03Y 1.411(14) . ?
C035 C045 1.426(14) . ?
C035 C076 1.404(14) . ?
C037 C04W 1.379(14) . ?
C037 C05X 1.397(14) . ?
C037 C08E 1.423(15) . ?
C03A C05X 1.452(13) . ?
C03C C04A 1.412(13) . ?
C03C C05C 1.367(13) . ?
C03I H03I 0.9300 . ?
C03I C05J 1.366(15) . ?
C03I C05X 1.447(13) . ?
C03K H03K 0.9300 . ?
C03K C03Y 1.363(14) . ?
C03K C06K 1.421(13) . ?
C03M C04A 1.441(13) . ?
C03M C069 1.378(13) . ?
C03U H03U 0.9300 . ?
C03U C050 1.358(14) . ?
C03U C07M 1.404(17) . ?
C03W C052 1.426(13) . ?
C03W C066 1.429(13) . ?
C03Z C07B 1.410(14) . ?
C03Z C08I 1.420(14) . ?
C042 C04J 1.369(14) . ?
C042 C06W 1.366(14) . ?
C045 C07C 1.353(14) . ?
C04A C06F 1.392(13) . ?
C04B H04B 0.9300 . ?
C04B C06D 1.405(17) . ?
C04C C04J 1.434(13) . ?
C04C C08I 1.403(14) . ?
C04J C04S 1.414(14) . ?
C04S H04S 0.9300 . ?
C04S C07E 1.334(16) . ?
C04W H04W 0.9300 . ?
C050 H050 0.9300 . ?
C050 C060 1.407(14) . ?
C052 C05S 1.429(13) . ?
C052 C069 1.416(14) . ?
C055 C060 1.425(13) . ?
C05C H05C 0.9300 . ?
C05C C05V 1.402(14) . ?
C05D H05A 0.9700 . ?
C05D H05B 0.9700 . ?
C05J H05J 0.9300 . ?
C05J C07R 1.408(17) . ?
C05S H05S 0.9300 . ?
C05S C06U 1.328(15) . ?
C05V H05V 0.9300 . ?
C05V C07G 1.413(15) . ?
C060 C075 1.435(14) . ?
C066 H066 0.9300 . ?
C066 C08C 1.344(13) . ?
C068 H068 0.9300 . ?
C068 C08J 1.367(16) . ?
C069 H069 0.9300 . ?
C06D H06D 0.9300 . ?
C06D C07B 1.373(16) . ?
C06F H06F 0.9300 . ?
C06F C07G 1.348(14) . ?
C06K H06K 0.9300 . ?
C06K C06S 1.437(15) . ?
C06S H06S 0.9300 . ?
C06S C076 1.373(16) . ?
C06U H06U 0.9300 . ?
C06U C08C 1.413(16) . ?
C06W H06W 0.9300 . ?
C06W C07J 1.396(15) . ?
C075 C07C 1.406(14) . ?
C075 C08H 1.442(15) . ?
C076 H076 0.9300 . ?
C07B H07B 0.9300 . ?
C07C H07C 0.9300 . ?
C07E H07E 0.9300 . ?
C07E C07J 1.416(18) . ?
C07G H07G 0.9300 . ?
C07J H07J 0.9300 . ?
C07M H07M 0.9300 . ?
C07M C08H 1.336(16) . ?
C07R H07R 0.9300 . ?
C07R C08E 1.380(16) . ?
C081 H081 0.9300 . ?
C081 C08R 1.391(15) . ?
C08C H08C 0.9300 . ?
C08E H08E 0.9300 . ?
C08H H08H 0.9300 . ?
C08I H08I 0.9300 . ?
C08J H08J 0.9300 . ?
C08J C08R 1.348(16) . ?
C08R H08R 0.9300 . ?
Cl1 C08Y 1.86(3) . ?
C08Y H08A 0.9700 . ?
C08Y H08B 0.9700 . ?
C08Y Cl 1.584(19) . ?

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
C02V N002 C029 127.1(8) . . ?
C03Y N002 C029 121.6(8) . . ?
C03Y N002 C02V 110.0(8) . . ?
C013 N00B C02F 109.4(8) . . ?
C013 N00B C05D 122.6(8) . . ?
C02F N00B C05D 126.5(8) . . ?
C01O N00L C02U 128.9(8) . . ?
C03C N00L C01O 108.1(8) . . ?
C03C N00L C02U 122.7(8) . . ?
C02R N00O C021 126.8(8) . . ?
C02R N00O C042 107.8(8) . . ?
C042 N00O C021 122.9(8) . . ?
C02F C00T C02W 107.3(10) . . ?
C04W C00T C02F 120.4(10) . . ?
C04W C00T C02W 132.3(11) . . ?
C00P C00J C02U 117.4(8) . . ?
C019 C00J C00P 118.2(9) . . ?
C019 C00J C02U 124.3(8) . . ?
C00J C00P H00P 118.3 . . ?
C00J C00P C015 123.4(9) . . ?
C015 C00P H00P 118.3 . . ?
N00B C013 C02W 108.6(9) . . ?
C081 C013 N00B 129.4(11) . . ?
C081 C013 C02W 122.0(11) . . ?
C00P C015 C029 117.2(9) . . ?
C027 C015 C00P 117.6(8) . . ?
C027 C015 C029 125.2(8) . . ?
C00J C019 C05D 123.8(8) . . ?
C01F C019 C00J 118.8(8) . . ?
C01F C019 C05D 117.3(9) . . ?
C019 C01F H01F 118.4 . . ?
C019 C01F C027 123.1(9) . . ?
C027 C01F H01F 118.4 . . ?
C01K C01H C020 123.0(10) . . ?
C01K C01H C03Z 121.5(9) . . ?
C020 C01H C03Z 115.5(10) . . ?
C01H C01K C055 117.8(8) . . ?
C02R C01K C01H 116.6(10) . . ?
C02R C01K C055 125.0(9) . . ?
N00L C01O C01V 129.2(9) . . ?
C03M C01O N00L 108.2(8) . . ?
C03M C01O C01V 122.6(9) . . ?
C01O C01V C03A 123.1(9) . . ?
C01O C01V C03W 116.5(9) . . ?
C03W C01V C03A 120.3(9) . . ?
C01H C020 H020 117.7 . . ?
C04B C020 C01H 124.6(12) . . ?
C04B C020 H020 117.7 . . ?
N00O C021 H02A 108.5 . . ?
N00O C021 H02B 108.5 . . ?
N00O C021 C027 115.0(8) . . ?
H02A C021 H02B 107.5 . . ?
C027 C021 H02A 108.5 . . ?
C027 C021 H02B 108.5 . . ?
C015 C027 C021 124.4(8) . . ?
C01F C027 C015 118.5(9) . . ?
C01F C027 C021 117.0(8) . . ?
N002 C029 C015 111.9(7) . . ?
N002 C029 H02C 109.2 . . ?
N002 C029 H02D 109.2 . . ?
C015 C029 H02C 109.2 . . ?
C015 C029 H02D 109.2 . . ?
H02C C029 H02D 107.9 . . ?
C00T C02F N00B 106.6(9) . . ?
C03A C02F N00B 129.7(10) . . ?
C03A C02F C00T 123.5(10) . . ?
N00O C02R C04C 107.4(8) . . ?
C01K C02R N00O 128.9(10) . . ?
C01K C02R C04C 123.6(10) . . ?
N00L C02U C00J 113.9(7) . . ?
N00L C02U H02E 108.8 . . ?
N00L C02U H02F 108.8 . . ?
C00J C02U H02E 108.8 . . ?
C00J C02U H02F 108.8 . . ?
H02E C02U H02F 107.7 . . ?
N002 C02V C045 108.0(9) . . ?
N002 C02V C055 130.0(9) . . ?
C055 C02V C045 122.0(10) . . ?
C013 C02W C00T 108.1(10) . . ?
C013 C02W C068 117.3(11) . . ?
C068 C02W C00T 134.6(12) . . ?
C03Y C035 C045 108.9(10) . . ?
C076 C035 C03Y 120.1(11) . . ?
C076 C035 C045 130.9(12) . . ?
C04W C037 C05X 119.3(11) . . ?
C04W C037 C08E 120.9(12) . . ?
C05X C037 C08E 119.6(12) . . ?
C02F C03A C01V 127.4(9) . . ?
C02F C03A C05X 114.1(10) . . ?
C05X C03A C01V 117.8(9) . . ?
N00L C03C C04A 109.2(9) . . ?
C05C C03C N00L 128.0(9) . . ?
C05C C03C C04A 122.8(10) . . ?
C05J C03I H03I 117.5 . . ?
C05J C03I C05X 125.0(12) . . ?
C05X C03I H03I 117.5 . . ?
C03Y C03K H03K 121.1 . . ?
C03Y C03K C06K 117.7(11) . . ?
C06K C03K H03K 121.1 . . ?
C01O C03M C04A 108.1(8) . . ?
C069 C03M C01O 120.1(10) . . ?
C069 C03M C04A 131.7(10) . . ?
C050 C03U H03U 120.8 . . ?
C050 C03U C07M 118.3(13) . . ?
C07M C03U H03U 120.8 . . ?
C052 C03W C01V 121.2(9) . . ?
C052 C03W C066 117.3(9) . . ?
C066 C03W C01V 121.5(9) . . ?
N002 C03Y C035 107.2(10) . . ?
C03K C03Y N002 129.3(10) . . ?
C03K C03Y C035 123.4(10) . . ?
C07B C03Z C01H 120.0(11) . . ?
C07B C03Z C08I 120.4(12) . . ?
C08I C03Z C01H 119.5(10) . . ?
C04J C042 N00O 108.5(9) . . ?
C06W C042 N00O 126.3(10) . . ?
C06W C042 C04J 125.2(10) . . ?
C035 C045 C02V 105.8(10) . . ?
C07C C045 C02V 119.6(11) . . ?
C07C C045 C035 134.5(10) . . ?
C03C C04A C03M 106.2(9) . . ?
C06F C04A C03C 118.8(10) . . ?
C06F C04A C03M 135.0(10) . . ?
C020 C04B H04B 121.1 . . ?
C020 C04B C06D 117.9(11) . . ?
C06D C04B H04B 121.1 . . ?
C02R C04C C04J 107.5(10) . . ?
C08I C04C C02R 120.2(9) . . ?
C08I C04C C04J 132.1(10) . . ?
C042 C04J C04C 108.6(10) . . ?
C042 C04J C04S 118.3(10) . . ?
C04S C04J C04C 133.1(11) . . ?
C04J C04S H04S 120.7 . . ?
C07E C04S C04J 118.6(12) . . ?
C07E C04S H04S 120.7 . . ?
C00T C04W C037 119.7(11) . . ?
C00T C04W H04W 120.2 . . ?
C037 C04W H04W 120.2 . . ?
C03U C050 H050 118.3 . . ?
C03U C050 C060 123.4(12) . . ?
C060 C050 H050 118.3 . . ?
C03W C052 C05S 119.3(10) . . ?
C069 C052 C03W 119.1(9) . . ?
C069 C052 C05S 121.6(10) . . ?
C02V C055 C01K 124.8(9) . . ?
C02V C055 C060 117.1(10) . . ?
C060 C055 C01K 118.0(10) . . ?
C03C C05C H05C 122.2 . . ?
C03C C05C C05V 115.6(10) . . ?
C05V C05C H05C 122.2 . . ?
N00B C05D C019 111.4(7) . . ?
N00B C05D H05A 109.3 . . ?
N00B C05D H05B 109.3 . . ?
C019 C05D H05A 109.3 . . ?
C019 C05D H05B 109.3 . . ?
H05A C05D H05B 108.0 . . ?
C03I C05J H05J 122.2 . . ?
C03I C05J C07R 115.6(13) . . ?
C07R C05J H05J 122.2 . . ?
C052 C05S H05S 120.1 . . ?
C06U C05S C052 119.8(12) . . ?
C06U C05S H05S 120.1 . . ?
C05C C05V H05V 118.4 . . ?
C05C C05V C07G 123.3(11) . . ?
C07G C05V H05V 118.4 . . ?
C037 C05X C03A 123.1(10) . . ?
C037 C05X C03I 116.6(11) . . ?
C03I C05X C03A 120.3(10) . . ?
C050 C060 C055 121.1(11) . . ?
C050 C060 C075 118.7(11) . . ?
C055 C060 C075 120.2(11) . . ?
C03W C066 H066 119.0 . . ?
C08C C066 C03W 122.0(11) . . ?
C08C C066 H066 119.0 . . ?
C02W C068 H068 119.4 . . ?
C08J C068 C02W 121.2(13) . . ?
C08J C068 H068 119.4 . . ?
C03M C069 C052 120.5(10) . . ?
C03M C069 H069 119.7 . . ?
C052 C069 H069 119.7 . . ?
C04B C06D H06D 118.8 . . ?
C07B C06D C04B 122.4(12) . . ?
C07B C06D H06D 118.8 . . ?
C04A C06F H06F 119.4 . . ?
C07G C06F C04A 121.1(10) . . ?
C07G C06F H06F 119.4 . . ?
C03K C06K H06K 120.8 . . ?
C03K C06K C06S 118.4(12) . . ?
C06S C06K H06K 120.8 . . ?
C06K C06S H06S 118.4 . . ?
C076 C06S C06K 123.2(11) . . ?
C076 C06S H06S 118.4 . . ?
C05S C06U H06U 118.7 . . ?
C05S C06U C08C 122.6(11) . . ?
C08C C06U H06U 118.7 . . ?
C042 C06W H06W 122.3 . . ?
C042 C06W C07J 115.4(12) . . ?
C07J C06W H06W 122.3 . . ?
C060 C075 C08H 115.4(12) . . ?
C07C C075 C060 119.6(10) . . ?
C07C C075 C08H 124.8(12) . . ?
C035 C076 H076 121.5 . . ?
C06S C076 C035 117.1(12) . . ?
C06S C076 H076 121.5 . . ?
C03Z C07B H07B 120.3 . . ?
C06D C07B C03Z 119.4(13) . . ?
C06D C07B H07B 120.3 . . ?
C045 C07C C075 121.2(10) . . ?
C045 C07C H07C 119.4 . . ?
C075 C07C H07C 119.4 . . ?
C04S C07E H07E 119.1 . . ?
C04S C07E C07J 121.7(12) . . ?
C07J C07E H07E 119.1 . . ?
C05V C07G H07G 120.8 . . ?
C06F C07G C05V 118.3(11) . . ?
C06F C07G H07G 120.8 . . ?
C06W C07J C07E 120.6(12) . . ?
C06W C07J H07J 119.7 . . ?
C07E C07J H07J 119.7 . . ?
C03U C07M H07M 119.7 . . ?
C08H C07M C03U 120.7(13) . . ?
C08H C07M H07M 119.7 . . ?
C05J C07R H07R 118.6 . . ?
C08E C07R C05J 122.8(13) . . ?
C08E C07R H07R 118.6 . . ?
C013 C081 H081 121.6 . . ?
C013 C081 C08R 116.7(12) . . ?
C08R C081 H081 121.6 . . ?
C066 C08C C06U 119.0(12) . . ?
C066 C08C H08C 120.5 . . ?
C06U C08C H08C 120.5 . . ?
C037 C08E H08E 120.0 . . ?
C07R C08E C037 120.0(13) . . ?
C07R C08E H08E 120.0 . . ?
C075 C08H H08H 118.3 . . ?
C07M C08H C075 123.4(13) . . ?
C07M C08H H08H 118.3 . . ?
C03Z C08I H08I 120.8 . . ?
C04C C08I C03Z 118.5(10) . . ?
C04C C08I H08I 120.8 . . ?
C068 C08J H08J 121.1 . . ?
C08R C08J C068 117.9(14) . . ?
C08R C08J H08J 121.1 . . ?
C081 C08R H08R 117.6 . . ?
C08J C08R C081 124.8(13) . . ?
C08J C08R H08R 117.6 . . ?
Cl1 C08Y H08A 109.6 . . ?
Cl1 C08Y H08B 109.6 . . ?
H08A C08Y H08B 108.1 . . ?
Cl C08Y Cl1 110.1(17) . . ?
Cl C08Y H08A 109.6 . . ?
Cl C08Y H08B 109.6 . . ?

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
N002 C02V C045 C035 -1.7(11) . . . . ?
N002 C02V C045 C07C 177.9(9) . . . . ?
N002 C02V C055 C01K 5.2(15) . . . . ?
N002 C02V C055 C060 -174.5(9) . . . . ?
N00B C013 C02W C00T 0.5(11) . . . . ?
N00B C013 C02W C068 179.4(9) . . . . ?
N00B C013 C081 C08R -179.8(9) . . . . ?
N00B C02F C03A C01V 16.3(16) . . . . ?
N00B C02F C03A C05X -173.5(9) . . . . ?
N00L C01O C01V C03A 8.0(16) . . . . ?
N00L C01O C01V C03W -175.9(9) . . . . ?
N00L C01O C03M C04A -4.5(11) . . . . ?
N00L C01O C03M C069 176.8(9) . . . . ?
N00L C03C C04A C03M -1.0(12) . . . . ?
N00L C03C C04A C06F 177.0(9) . . . . ?
N00L C03C C05C C05V -177.5(10) . . . . ?
N00O C021 C027 C015 -70.6(12) . . . . ?
N00O C021 C027 C01F 111.4(9) . . . . ?
N00O C02R C04C C04J -4.7(11) . . . . ?
N00O C02R C04C C08I -179.6(9) . . . . ?
N00O C042 C04J C04C -3.3(12) . . . . ?
N00O C042 C04J C04S 175.7(9) . . . . ?
N00O C042 C06W C07J -174.4(10) . . . . ?
C00T C02F C03A C01V -170.2(9) . . . . ?
C00T C02F C03A C05X 0.0(13) . . . . ?
C00T C02W C068 C08J 179.3(13) . . . . ?
C00J C00P C015 C027 4.6(12) . . . . ?
C00J C00P C015 C029 -174.9(8) . . . . ?
C00J C019 C01F C027 4.8(14) . . . . ?
C00J C019 C05D N00B -67.9(11) . . . . ?
C00P C00J C019 C01F -5.4(13) . . . . ?
C00P C00J C019 C05D 171.6(8) . . . . ?
C00P C00J C02U N00L 119.4(9) . . . . ?
C00P C015 C027 C01F -5.1(12) . . . . ?
C00P C015 C027 C021 177.0(8) . . . . ?
C00P C015 C029 N002 115.7(9) . . . . ?
C013 N00B C02F C00T 2.6(10) . . . . ?
C013 N00B C02F C03A 176.9(9) . . . . ?
C013 N00B C05D C019 -66.4(11) . . . . ?
C013 C02W C068 C08J 0.8(17) . . . . ?
C013 C081 C08R C08J -1.3(19) . . . . ?
C019 C00J C00P C015 0.8(13) . . . . ?
C019 C00J C02U N00L -61.6(12) . . . . ?
C019 C01F C027 C015 0.6(13) . . . . ?
C019 C01F C027 C021 178.7(8) . . . . ?
C01F C019 C05D N00B 109.2(9) . . . . ?
C01H C01K C02R N00O 180.0(9) . . . . ?
C01H C01K C02R C04C 3.8(15) . . . . ?
C01H C01K C055 C02V 103.3(11) . . . . ?
C01H C01K C055 C060 -77.1(11) . . . . ?
C01H C020 C04B C06D 4.4(18) . . . . ?
C01H C03Z C07B C06D 0.3(16) . . . . ?
C01H C03Z C08I C04C 3.6(14) . . . . ?
C01K C01H C020 C04B 176.2(11) . . . . ?
C01K C01H C03Z C07B -178.7(10) . . . . ?
C01K C01H C03Z C08I -2.5(14) . . . . ?
C01K C02R C04C C04J 172.2(9) . . . . ?
C01K C02R C04C C08I -2.7(15) . . . . ?
C01K C055 C060 C050 -4.0(14) . . . . ?
C01K C055 C060 C075 174.9(9) . . . . ?
C01O N00L C02U C00J 100.6(11) . . . . ?
C01O N00L C03C C04A -1.7(11) . . . . ?
C01O N00L C03C C05C 177.3(10) . . . . ?
C01O C01V C03A C02F -87.4(13) . . . . ?
C01O C01V C03A C05X 102.8(11) . . . . ?
C01O C01V C03W C052 -1.1(14) . . . . ?
C01O C01V C03W C066 179.4(9) . . . . ?
C01O C03M C04A C03C 3.4(11) . . . . ?
C01O C03M C04A C06F -174.2(12) . . . . ?
C01O C03M C069 C052 -0.1(16) . . . . ?
C01V C01O C03M C04A 177.5(9) . . . . ?
C01V C01O C03M C069 -1.3(15) . . . . ?
C01V C03A C05X C037 171.0(10) . . . . ?
C01V C03A C05X C03I -11.7(14) . . . . ?
C01V C03W C052 C05S -178.2(9) . . . . ?
C01V C03W C052 C069 -0.2(15) . . . . ?
C01V C03W C066 C08C 178.4(9) . . . . ?
C020 C01H C01K C02R -179.0(10) . . . . ?
C020 C01H C01K C055 -6.8(14) . . . . ?
C020 C01H C03Z C07B -0.7(14) . . . . ?
C020 C01H C03Z C08I 175.5(9) . . . . ?
C020 C04B C06D C07B -4.7(19) . . . . ?
C021 N00O C02R C01K 24.0(16) . . . . ?
C021 N00O C02R C04C -159.4(8) . . . . ?
C021 N00O C042 C04J 163.3(9) . . . . ?
C021 N00O C042 C06W -18.4(15) . . . . ?
C027 C015 C029 N002 -63.7(11) . . . . ?
C029 N002 C02V C045 -167.3(8) . . . . ?
C029 N002 C02V C055 11.4(15) . . . . ?
C029 N002 C03Y C035 170.0(8) . . . . ?
C029 N002 C03Y C03K -13.1(15) . . . . ?
C029 C015 C027 C01F 174.3(8) . . . . ?
C029 C015 C027 C021 -3.6(14) . . . . ?
C02F N00B C013 C02W -1.9(10) . . . . ?
C02F N00B C013 C081 -179.3(10) . . . . ?
C02F N00B C05D C019 98.2(10) . . . . ?
C02F C00T C02W C013 1.1(11) . . . . ?
C02F C00T C02W C068 -177.5(12) . . . . ?
C02F C00T C04W C037 -1.1(16) . . . . ?
C02F C03A C05X C037 -0.2(14) . . . . ?
C02F C03A C05X C03I 177.1(9) . . . . ?
C02R N00O C021 C027 88.7(11) . . . . ?
C02R N00O C042 C04J 0.3(11) . . . . ?
C02R N00O C042 C06W 178.7(10) . . . . ?
C02R C01K C055 C02V -85.1(13) . . . . ?
C02R C01K C055 C060 94.5(12) . . . . ?
C02R C04C C04J C042 4.9(12) . . . . ?
C02R C04C C04J C04S -173.8(12) . . . . ?
C02R C04C C08I C03Z -1.2(14) . . . . ?
C02U N00L C01O C01V 8.1(16) . . . . ?
C02U N00L C01O C03M -169.8(9) . . . . ?
C02U N00L C03C C04A 172.4(8) . . . . ?
C02U N00L C03C C05C -8.6(17) . . . . ?
C02U C00J C00P C015 179.8(8) . . . . ?
C02U C00J C019 C01F 175.7(8) . . . . ?
C02U C00J C019 C05D -7.3(13) . . . . ?
C02V N002 C029 C015 98.9(10) . . . . ?
C02V N002 C03Y C035 2.1(10) . . . . ?
C02V N002 C03Y C03K 179.0(10) . . . . ?
C02V C045 C07C C075 -0.9(16) . . . . ?
C02V C055 C060 C050 175.7(9) . . . . ?
C02V C055 C060 C075 -5.4(13) . . . . ?
C02W C00T C02F N00B -2.2(10) . . . . ?
C02W C00T C02F C03A -177.0(9) . . . . ?
C02W C00T C04W C037 175.9(11) . . . . ?
C02W C013 C081 C08R 3.2(16) . . . . ?
C02W C068 C08J C08R 1(2) . . . . ?
C035 C045 C07C C075 178.5(11) . . . . ?
C03A C01V C03W C052 175.2(9) . . . . ?
C03A C01V C03W C066 -4.4(15) . . . . ?
C03C N00L C01O C01V -178.3(9) . . . . ?
C03C N00L C01O C03M 3.8(11) . . . . ?
C03C N00L C02U C00J -72.2(12) . . . . ?
C03C C04A C06F C07G 2.8(17) . . . . ?
C03C C05C C05V C07G -1.5(17) . . . . ?
C03I C05J C07R C08E 5(2) . . . . ?
C03K C06K C06S C076 3.7(18) . . . . ?
C03M C01O C01V C03A -174.3(9) . . . . ?
C03M C01O C01V C03W 1.8(14) . . . . ?
C03M C04A C06F C07G -179.9(12) . . . . ?
C03U C050 C060 C055 -179.6(10) . . . . ?
C03U C050 C060 C075 1.5(16) . . . . ?
C03U C07M C08H C075 1(2) . . . . ?
C03W C01V C03A C02F 96.7(12) . . . . ?
C03W C01V C03A C05X -73.2(12) . . . . ?
C03W C052 C05S C06U -1.6(17) . . . . ?
C03W C052 C069 C03M 0.8(16) . . . . ?
C03W C066 C08C C06U 1.2(17) . . . . ?
C03Y N002 C029 C015 -66.8(11) . . . . ?
C03Y N002 C02V C045 -0.2(10) . . . . ?
C03Y N002 C02V C055 178.4(9) . . . . ?
C03Y C035 C045 C02V 3.0(11) . . . . ?
C03Y C035 C045 C07C -176.5(11) . . . . ?
C03Y C035 C076 C06S 4.9(17) . . . . ?
C03Y C03K C06K C06S -1.5(15) . . . . ?
C03Z C01H C01K C02R -1.2(14) . . . . ?
C03Z C01H C01K C055 171.1(9) . . . . ?
C03Z C01H C020 C04B -1.8(16) . . . . ?
C042 N00O C021 C027 -70.9(11) . . . . ?
C042 N00O C02R C01K -173.9(10) . . . . ?
C042 N00O C02R C04C 2.7(10) . . . . ?
C042 C04J C04S C07E 3.2(17) . . . . ?
C042 C06W C07J C07E -5.1(18) . . . . ?
C045 C02V C055 C01K -176.4(8) . . . . ?
C045 C02V C055 C060 4.0(13) . . . . ?
C045 C035 C03Y N002 -3.1(11) . . . . ?
C045 C035 C03Y C03K 179.7(10) . . . . ?
C045 C035 C076 C06S -178.6(12) . . . . ?
C04A C03C C05C C05V 1.4(16) . . . . ?
C04A C03M C069 C052 -178.5(11) . . . . ?
C04A C06F C07G C05V -2.8(18) . . . . ?
C04B C06D C07B C03Z 2.4(19) . . . . ?
C04C C04J C04S C07E -178.2(12) . . . . ?
C04J C042 C06W C07J 3.6(17) . . . . ?
C04J C04C C08I C03Z -174.7(10) . . . . ?
C04J C04S C07E C07J -5(2) . . . . ?
C04S C07E C07J C06W 6(2) . . . . ?
C04W C00T C02F N00B 175.4(9) . . . . ?
C04W C00T C02F C03A 0.7(15) . . . . ?
C04W C00T C02W C013 -176.2(11) . . . . ?
C04W C00T C02W C068 5(2) . . . . ?
C04W C037 C05X C03A -0.2(16) . . . . ?
C04W C037 C05X C03I -177.6(10) . . . . ?
C04W C037 C08E C07R -178.8(12) . . . . ?
C050 C03U C07M C08H 0(2) . . . . ?
C050 C060 C075 C07C -177.3(10) . . . . ?
C050 C060 C075 C08H -1.0(14) . . . . ?
C052 C03W C066 C08C -1.2(16) . . . . ?
C052 C05S C06U C08C 2(2) . . . . ?
C055 C01K C02R N00O 8.3(17) . . . . ?
C055 C01K C02R C04C -167.8(9) . . . . ?
C055 C02V C045 C035 179.5(9) . . . . ?
C055 C02V C045 C07C -0.9(15) . . . . ?
C055 C060 C075 C07C 3.8(15) . . . . ?
C055 C060 C075 C08H -179.9(10) . . . . ?
C05C C03C C04A C03M 179.9(10) . . . . ?
C05C C03C C04A C06F -2.0(16) . . . . ?
C05C C05V C07G C06F 2.3(19) . . . . ?
C05D N00B C013 C02W 165.0(8) . . . . ?
C05D N00B C013 C081 -12.4(15) . . . . ?
C05D N00B C02F C00T -163.7(8) . . . . ?
C05D N00B C02F C03A 10.6(15) . . . . ?
C05D C019 C01F C027 -172.4(8) . . . . ?
C05J C03I C05X C037 0.6(17) . . . . ?
C05J C03I C05X C03A -176.9(11) . . . . ?
C05J C07R C08E C037 -8(2) . . . . ?
C05S C052 C069 C03M 178.8(9) . . . . ?
C05S C06U C08C C066 -1.4(19) . . . . ?
C05X C037 C04W C00T 0.8(17) . . . . ?
C05X C037 C08E C07R 7.4(18) . . . . ?
C05X C03I C05J C07R -0.9(18) . . . . ?
C060 C075 C07C C045 -0.6(16) . . . . ?
C060 C075 C08H C07M -0.2(19) . . . . ?
C066 C03W C052 C05S 1.4(15) . . . . ?
C066 C03W C052 C069 179.4(10) . . . . ?
C068 C08J C08R C081 -1(2) . . . . ?
C069 C03M C04A C03C -178.1(11) . . . . ?
C069 C03M C04A C06F 4(2) . . . . ?
C069 C052 C05S C06U -179.6(11) . . . . ?
C06K C03K C03Y N002 -175.2(9) . . . . ?
C06K C03K C03Y C035 1.3(16) . . . . ?
C06K C06S C076 C035 -5.3(19) . . . . ?
C06W C042 C04J C04C 178.4(10) . . . . ?
C06W C042 C04J C04S -2.7(17) . . . . ?
C076 C035 C03Y N002 174.1(9) . . . . ?
C076 C035 C03Y C03K -3.1(16) . . . . ?
C076 C035 C045 C02V -173.8(11) . . . . ?
C076 C035 C045 C07C 7(2) . . . . ?
C07B C03Z C08I C04C 179.8(9) . . . . ?
C07C C075 C08H C07M 175.9(13) . . . . ?
C07M C03U C050 C060 -0.8(17) . . . . ?
C081 C013 C02W C00T 178.1(9) . . . . ?
C081 C013 C02W C068 -3.0(16) . . . . ?
C08E C037 C04W C00T -173.0(11) . . . . ?
C08E C037 C05X C03A 173.7(10) . . . . ?
C08E C037 C05X C03I -3.7(15) . . . . ?
C08H C075 C07C C045 -176.4(11) . . . . ?
C08I C03Z C07B C06D -175.8(11) . . . . ?
C08I C04C C04J C042 179.0(10) . . . . ?
C08I C04C C04J C04S 0(2) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 150 electrons were 
found in a volume of 1340Å³ in 1 void per unit cell. 
This is consistent with the presence of 
1[CH2Cl2] per Asymmetric Unit 
which account for 168 electrons 
per unit cell.
;
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 0.209 0.250 669.7 75.3 '2 CH2Cl2'
2 0.500 0.979 0.750 669.7 75.1 '2 CH2Cl2'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_vrf_PLAT020_1                   
;
PROBLEM: The Value of Rint is Greater Than 0.12 .........      0.208 Report
RESPONSE: The best single crystal suitable for SC XRD was chosen,
but the diffraction of the crystal was still poor, resulting in 
poor data, an overall poor model, and ultimately low bond precision.
Nevertheless, this does not indicate incorrect atom type assignment 
or a wrong structure.
;
_vrf_PLAT026_1                   
;
PROBLEM: Ratio Observed / Unique Reflections (too) Low ..        37% Check 
RESPONSE: The best single crystal suitable for SC XRD was chosen,
but the diffraction of the crystal was still poor, resulting in 
poor data, an overall poor model, and ultimately low bond precision.
Nevertheless, this does not indicate incorrect atom type assignment 
or a wrong structure.
;
_vrf_PLAT340_1                   
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01615 Ang.  
RESPONSE: The best single crystal suitable for SC XRD was chosen,
but the diffraction of the crystal was still poor, resulting in 
poor data, an overall poor model, and ultimately low bond precision.
Nevertheless, this does not indicate incorrect atom type assignment 
or a wrong structure.
;
_vrf_RINTA01_1                   
;
PROBLEM: The value of Rint is greater than 0.18
RESPONSE: The best single crystal suitable for SC XRD was chosen,
but the diffraction of the crystal was still poor, resulting in 
poor data, an overall poor model, and ultimately low bond precision.
Nevertheless, this does not indicate incorrect atom type assignment 
or a wrong structure.
;
