# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_tpe_r
_database_code_depnum_ccdc_archive 'CCDC 2077306'
loop_
_audit_author_name
_audit_author_address
'zhen wang'
;Huazhong University of Science and Technology
China
;
_audit_update_record             
;
2021-04-13 deposited with the CCDC.	2022-12-06 downloaded from the CCDC.
;
_audit_creation_date             2021-04-13
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.5(C2 H4 Cl4), 0.667(C126 H120 N12)'
_chemical_formula_sum            'C85 H82 Cl2 N8'
_chemical_formula_weight         1286.48
_chemical_absolute_configuration syn
_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      cubic
_space_group_IT_number           195
_space_group_name_H-M_alt        'P 2 3'
_space_group_name_Hall           'P 2 2 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z'
'x, -y, -z'
'z, x, y'
'z, -x, -y'
'-z, -x, y'
'-z, x, -y'
'y, z, x'
'-y, z, -x'
'y, -z, -x'
'-y, -z, x'

_cell_length_a                   24.8853(2)
_cell_length_b                   24.8853(2)
_cell_length_c                   24.8853(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     15410.9(4)
_cell_formula_units_Z            6
_cell_measurement_reflns_used    14235
_cell_measurement_temperature    99.99(10)
_cell_measurement_theta_max      57.0650
_cell_measurement_theta_min      3.0940
_shelx_estimated_absorpt_T_max   0.959
_shelx_estimated_absorpt_T_min   0.673
_exptl_absorpt_coefficient_mu    0.839
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.70436
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.28b (Rigaku Oxford Diffraction, 2015) Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    0.832
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4092
_exptl_crystal_size_max          0.512
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0587
_diffrn_reflns_av_unetI/netI     0.0371
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            83118
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.226
_diffrn_reflns_theta_min         2.511
_diffrn_ambient_temperature      99.99(10)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Rigaku Oxford Diffraction'
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.858
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.982
_reflns_number_gt                7649
_reflns_number_total             10373
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.400
_refine_diff_density_min         -0.450
_refine_diff_density_rms         0.052
_refine_ls_abs_structure_details 
;
 Flack x determined using 2888 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.142(12)
_refine_ls_extinction_coef       0.00016(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     439
_refine_ls_number_reflns         10373
_refine_ls_number_restraints     10
_refine_ls_R_factor_all          0.0817
_refine_ls_R_factor_gt           0.0617
_refine_ls_restrained_S_all      1.015
_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)+(0.1409P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1790
_refine_ls_wR_factor_ref         0.1997
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 Cl1-C45 = Cl2-C45
 1.8 with sigma of 0.02
 Cl1-Cl2
 3 with sigma of 0.04
 Cl1-C45 \\sim Cl2-C45
 with sigma of 0.02
2. Uiso/Uaniso restraints and constraints
Cl1 \\sim Cl2 \\sim C45: within 1.7A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 1.7A
Uanis(C45) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3. Others
 Fixed Sof: Cl1(0.5) C45(0.5) H45A(0.5) H45B(0.5)
4.a Ternary CH refined with riding coordinates:
 C31(H31), C35(H35), C42(H42), C43(H43)
4.b Secondary CH2 refined with riding coordinates:
 C45(H45A,H45B), C32(H32A,H32B), C33(H33A,H33B), C34(H34A,H34B), C36(H36A,
 H36B), C38(H38A,H38B), C39(H39A,H39B), C40(H40A,H40B), C44(H44A,H44B)
4.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C7(H7), C8(H8), C10(H10), C11(H11), C13(H13), C14(H14),
 C16(H16), C17(H17), C19(H19), C20(H20), C22(H22), C23(H23), C25(H25), C26(H26),
  C27(H27), C28(H28), C30(H30), C41(H41)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
Cl1 Cl 0.4632(2) -0.0066(3) 0.3833(3) 0.1625(19) Uani 0.5 1 d D . P A -1
Cl2 Cl 0.500000 0.000000 0.27358(19) 0.199(2) Uani 1 2 d DS T P . .
C45 C 0.5203(9) 0.0148(13) 0.3407(6) 0.199(11) Uani 0.5 1 d D U P A -1
H45A H 0.527299 0.053673 0.345088 0.238 Uiso 0.5 1 calc R U P A -1
H45B H 0.553243 -0.005377 0.350233 0.238 Uiso 0.5 1 calc R U P A -1
N1 N 0.02194(11) 0.09875(12) 0.41473(12) 0.0429(6) Uani 1 1 d . . . . .
N2 N 0.36546(13) -0.03801(12) 0.18491(13) 0.0501(8) Uani 1 1 d . . . . .
N3 N 0.57788(14) 0.14045(16) 0.35231(16) 0.0627(9) Uani 1 1 d . . . . .
N4 N 0.20905(14) 0.26566(14) 0.61408(12) 0.0513(8) Uani 1 1 d . . . . .
C1 C 0.31765(15) 0.15362(16) 0.40397(16) 0.0511(9) Uani 1 1 d . . . . .
C2 C 0.28101(14) 0.12692(16) 0.37393(15) 0.0476(8) Uani 1 1 d . . . . .
C3 C 0.29472(15) 0.09366(17) 0.32613(15) 0.0502(9) Uani 1 1 d . . . . .
C4 C 0.26319(18) 0.0981(2) 0.27930(17) 0.0617(11) Uani 1 1 d . . . . .
H4 H 0.234077 0.122796 0.277993 0.074 Uiso 1 1 calc R U . . .
C5 C 0.27506(18) 0.0661(2) 0.23491(17) 0.0608(11) Uani 1 1 d . . . . .
H5 H 0.253900 0.069583 0.203327 0.073 Uiso 1 1 calc R U . . .
C6 C 0.31677(17) 0.02935(16) 0.23553(15) 0.0529(9) Uani 1 1 d . . . . .
C7 C 0.34764(17) 0.02405(16) 0.28258(16) 0.0521(9) Uani 1 1 d . . . . .
H7 H 0.376380 -0.001056 0.283611 0.063 Uiso 1 1 calc R U . . .
C8 C 0.33654(16) 0.05508(15) 0.32737(15) 0.0498(9) Uani 1 1 d . . . . .
H8 H 0.357128 0.050473 0.359189 0.060 Uiso 1 1 calc R U . . .
C9 C 0.37561(16) 0.15620(17) 0.38659(18) 0.0543(9) Uani 1 1 d . . . . .
C10 C 0.38831(17) 0.17115(19) 0.33407(19) 0.0618(11) Uani 1 1 d . . . . .
H10 H 0.360643 0.183531 0.310856 0.074 Uiso 1 1 calc R U . . .
C11 C 0.44080(15) 0.16822(18) 0.31515(18) 0.0551(10) Uani 1 1 d . . . . .
H11 H 0.449217 0.177790 0.279165 0.066 Uiso 1 1 calc R U . . .
C12 C 0.48058(17) 0.15094(18) 0.35022(18) 0.0569(10) Uani 1 1 d . . . . .
C13 C 0.46955(19) 0.1397(2) 0.4017(2) 0.0661(12) Uani 1 1 d . . . . .
H13 H 0.497792 0.129519 0.425326 0.079 Uiso 1 1 calc R U . . .
C14 C 0.41658(16) 0.14274(19) 0.42119(18) 0.0594(10) Uani 1 1 d . . . . .
H14 H 0.409145 0.135577 0.457940 0.071 Uiso 1 1 calc R U . . .
C15 C 0.22200(15) 0.13048(15) 0.38508(14) 0.0443(8) Uani 1 1 d . . . . .
C16 C 0.19589(15) 0.17875(16) 0.39142(15) 0.0476(8) Uani 1 1 d . . . . .
H16 H 0.215378 0.211318 0.387337 0.057 Uiso 1 1 calc R U . . .
C17 C 0.14146(15) 0.18067(15) 0.40370(15) 0.0467(8) Uani 1 1 d . . . . .
H17 H 0.124299 0.214419 0.408602 0.056 Uiso 1 1 calc R U . . .
C18 C 0.11188(14) 0.13340(14) 0.40887(14) 0.0421(7) Uani 1 1 d . . . . .
C19 C 0.13761(15) 0.08445(15) 0.39922(15) 0.0464(8) Uani 1 1 d . . . . .
H19 H 0.117568 0.051971 0.400205 0.056 Uiso 1 1 calc R U . . .
C20 C 0.19217(16) 0.08295(15) 0.38821(15) 0.0485(8) Uani 1 1 d . . . . .
H20 H 0.209465 0.049353 0.382746 0.058 Uiso 1 1 calc R U . . .
C21 C 0.30336(15) 0.18329(16) 0.45436(16) 0.0490(9) Uani 1 1 d . . . . .
C22 C 0.32651(18) 0.23310(19) 0.4650(2) 0.0654(12) Uani 1 1 d . . . . .
H22 H 0.354039 0.246591 0.442212 0.079 Uiso 1 1 calc R U . . .
C23 C 0.30923(18) 0.2632(2) 0.5091(2) 0.0688(13) Uani 1 1 d . . . . .
H23 H 0.324042 0.297931 0.514949 0.083 Uiso 1 1 calc R U . . .
C24 C 0.27160(16) 0.24393(17) 0.54378(16) 0.0526(9) Uani 1 1 d . . . . .
C25 C 0.25217(16) 0.19257(17) 0.53552(15) 0.0507(9) Uani 1 1 d . . . . .
H25 H 0.227611 0.177700 0.560682 0.061 Uiso 1 1 calc R U . . .
C26 C 0.26755(15) 0.16229(17) 0.49160(15) 0.0498(9) Uani 1 1 d . . . . .
H26 H 0.253601 0.127072 0.486888 0.060 Uiso 1 1 calc R U . . .
C27 C 0.32787(16) -0.00305(18) 0.18725(16) 0.0546(9) Uani 1 1 d . . . . .
H27 H 0.306060 0.002275 0.156371 0.066 Uiso 1 1 calc R U . . .
C28 C 0.53546(16) 0.14277(19) 0.32600(17) 0.0564(10) Uani 1 1 d . . . . .
H28 H 0.537818 0.139143 0.288075 0.068 Uiso 1 1 calc R U . . .
C30 C 0.05521(14) 0.13676(14) 0.42310(14) 0.0422(7) Uani 1 1 d . . . . .
H30 H 0.042438 0.168831 0.439405 0.051 Uiso 1 1 calc R U . . .
C31 C 0.37604(16) -0.06159(15) 0.13283(15) 0.0478(8) Uani 1 1 d . . . . .
H31 H 0.344707 -0.055197 0.108492 0.057 Uiso 1 1 calc R U . . .
C32 C 0.3848(2) -0.12225(16) 0.13991(19) 0.0647(12) Uani 1 1 d . . . . .
H32A H 0.350973 -0.139078 0.152476 0.078 Uiso 1 1 calc R U . . .
H32B H 0.412630 -0.128445 0.167617 0.078 Uiso 1 1 calc R U . . .
C33 C 0.40234(18) -0.14865(16) 0.08685(16) 0.0565(10) Uani 1 1 d . . . . .
H33A H 0.409758 -0.187228 0.093158 0.068 Uiso 1 1 calc R U . . .
H33B H 0.372763 -0.146003 0.060385 0.068 Uiso 1 1 calc R U . . .
C34 C 0.45207(16) -0.12204(16) 0.06420(18) 0.0532(9) Uani 1 1 d . . . . .
H34A H 0.460701 -0.138108 0.028842 0.064 Uiso 1 1 calc R U . . .
H34B H 0.482836 -0.128646 0.088542 0.064 Uiso 1 1 calc R U . . .
C35 C 0.62748(14) 0.13125(17) 0.32164(18) 0.0513(9) Uani 1 1 d . . . . .
H35 H 0.618985 0.108872 0.289363 0.062 Uiso 1 1 calc R U . . .
C36 C 0.66692(16) 0.10057(18) 0.35755(18) 0.0575(10) Uani 1 1 d . . . . .
H36A H 0.673239 0.121133 0.391017 0.069 Uiso 1 1 calc R U . . .
H36B H 0.651315 0.065339 0.367437 0.069 Uiso 1 1 calc R U . . .
C38 C 0.71995(15) 0.09204(19) 0.3284(2) 0.0606(11) Uani 1 1 d . . . . .
H38A H 0.745274 0.073115 0.352597 0.073 Uiso 1 1 calc R U . . .
H38B H 0.713869 0.068977 0.296597 0.073 Uiso 1 1 calc R U . . .
C39 C 0.74392(15) 0.14289(19) 0.31124(19) 0.0602(11) Uani 1 1 d . . . . .
H39A H 0.777520 0.135593 0.291236 0.072 Uiso 1 1 calc R U . . .
H39B H 0.753110 0.164679 0.343232 0.072 Uiso 1 1 calc R U . . .
C40 C 0.70484(15) 0.17476(19) 0.27507(19) 0.0583(10) Uani 1 1 d . . . . .
H40A H 0.698598 0.154485 0.241413 0.070 Uiso 1 1 calc R U . . .
H40B H 0.721327 0.209666 0.265475 0.070 Uiso 1 1 calc R U . . .
C41 C 0.24934(17) 0.27888(18) 0.58633(17) 0.0569(10) Uani 1 1 d . . . . .
H41 H 0.266016 0.312562 0.593027 0.068 Uiso 1 1 calc R U . . .
C42 C 0.18483(17) 0.30331(17) 0.65048(15) 0.0529(9) Uani 1 1 d . . . . .
H42 H 0.209080 0.334924 0.655704 0.064 Uiso 1 1 calc R U . . .
C43 C -0.03484(14) 0.10911(14) 0.42662(14) 0.0419(7) Uani 1 1 d . . . . .
H43 H -0.037309 0.135832 0.456525 0.050 Uiso 1 1 calc R U . . .
C44 C -0.06148(15) 0.05763(15) 0.44389(17) 0.0504(9) Uani 1 1 d . . . . .
H44A H -0.045012 0.045212 0.477911 0.061 Uiso 1 1 calc R U . . .
H44B H -0.055011 0.029712 0.416304 0.061 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
Cl1 C45 1.850(16) . ?
Cl2 C45 1.784(17) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
N1 C30 1.274(4) . ?
N1 C43 1.466(4) . ?
N2 C27 1.279(5) . ?
N2 C31 1.447(5) . ?
N3 C28 1.244(5) . ?
N3 C35 1.469(5) . ?
N4 C41 1.261(5) . ?
N4 C42 1.436(5) . ?
C1 C2 1.353(5) . ?
C1 C9 1.507(5) . ?
C1 C21 1.498(5) . ?
C2 C3 1.489(5) . ?
C2 C15 1.497(5) . ?
C3 C4 1.409(6) . ?
C3 C8 1.416(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.394(6) . ?
C5 H5 0.9500 . ?
C5 C6 1.383(6) . ?
C6 C7 1.406(6) . ?
C6 C27 1.473(5) . ?
C7 H7 0.9500 . ?
C7 C8 1.384(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.395(6) . ?
C9 C14 1.376(6) . ?
C10 H10 0.9500 . ?
C10 C11 1.390(6) . ?
C11 H11 0.9500 . ?
C11 C12 1.388(6) . ?
C12 C13 1.340(7) . ?
C12 C28 1.507(6) . ?
C13 H13 0.9500 . ?
C13 C14 1.406(6) . ?
C14 H14 0.9500 . ?
C15 C16 1.375(5) . ?
C15 C20 1.399(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.389(5) . ?
C17 H17 0.9500 . ?
C17 C18 1.394(5) . ?
C18 C19 1.397(5) . ?
C18 C30 1.456(5) . ?
C19 H19 0.9500 . ?
C19 C20 1.386(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.392(6) . ?
C21 C26 1.388(5) . ?
C22 H22 0.9500 . ?
C22 C23 1.397(6) . ?
C23 H23 0.9500 . ?
C23 C24 1.362(6) . ?
C24 C25 1.382(6) . ?
C24 C41 1.478(5) . ?
C25 H25 0.9500 . ?
C25 C26 1.382(5) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C30 H30 0.9500 . ?
C31 H31 1.0000 . ?
C31 C32 1.535(6) . ?
C31 C43 1.541(5) 5 ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.538(5) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.513(6) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C44 1.529(5) 5 ?
C35 H35 1.0000 . ?
C35 C36 1.531(5) . ?
C35 C42 1.521(6) 5 ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C38 1.520(6) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C39 1.463(6) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.544(6) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C42 1.545(6) 5 ?
C41 H41 0.9500 . ?
C42 H42 1.0000 . ?
C43 H43 1.0000 . ?
C43 C44 1.505(5) . ?
C44 H44A 0.9900 . ?
C44 H44B 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
Cl1 C45 H45A 110.7 . . ?
Cl1 C45 H45B 110.7 . . ?
Cl2 C45 Cl1 105.1(11) . . ?
Cl2 C45 H45A 110.7 . . ?
Cl2 C45 H45B 110.7 . . ?
H45A C45 H45B 108.8 . . ?
C30 N1 C43 117.6(3) . . ?
C27 N2 C31 116.7(4) . . ?
C28 N3 C35 116.5(4) . . ?
C41 N4 C42 120.6(4) . . ?
C2 C1 C9 120.5(3) . . ?
C2 C1 C21 123.0(3) . . ?
C21 C1 C9 116.5(3) . . ?
C1 C2 C3 124.1(3) . . ?
C1 C2 C15 122.0(3) . . ?
C3 C2 C15 113.9(3) . . ?
C4 C3 C2 119.3(3) . . ?
C4 C3 C8 118.7(4) . . ?
C8 C3 C2 121.8(3) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 C3 119.5(4) . . ?
C5 C4 H4 120.3 . . ?
C4 C5 H5 119.1 . . ?
C6 C5 C4 121.9(4) . . ?
C6 C5 H5 119.1 . . ?
C5 C6 C7 118.8(3) . . ?
C5 C6 C27 119.6(4) . . ?
C7 C6 C27 121.7(4) . . ?
C6 C7 H7 119.7 . . ?
C8 C7 C6 120.6(4) . . ?
C8 C7 H7 119.7 . . ?
C3 C8 H8 119.8 . . ?
C7 C8 C3 120.5(4) . . ?
C7 C8 H8 119.8 . . ?
C10 C9 C1 119.8(4) . . ?
C14 C9 C1 121.3(4) . . ?
C14 C9 C10 118.9(4) . . ?
C9 C10 H10 119.5 . . ?
C11 C10 C9 121.1(4) . . ?
C11 C10 H10 119.5 . . ?
C10 C11 H11 120.9 . . ?
C12 C11 C10 118.3(4) . . ?
C12 C11 H11 120.9 . . ?
C11 C12 C28 115.9(4) . . ?
C13 C12 C11 121.3(4) . . ?
C13 C12 C28 122.7(4) . . ?
C12 C13 H13 119.7 . . ?
C12 C13 C14 120.6(4) . . ?
C14 C13 H13 119.7 . . ?
C9 C14 C13 119.5(4) . . ?
C9 C14 H14 120.2 . . ?
C13 C14 H14 120.2 . . ?
C16 C15 C2 122.5(3) . . ?
C16 C15 C20 118.8(3) . . ?
C20 C15 C2 118.7(3) . . ?
C15 C16 H16 119.5 . . ?
C15 C16 C17 121.1(3) . . ?
C17 C16 H16 119.5 . . ?
C16 C17 H17 119.8 . . ?
C16 C17 C18 120.4(3) . . ?
C18 C17 H17 119.8 . . ?
C17 C18 C19 118.6(3) . . ?
C17 C18 C30 119.0(3) . . ?
C19 C18 C30 122.4(3) . . ?
C18 C19 H19 119.8 . . ?
C20 C19 C18 120.4(3) . . ?
C20 C19 H19 119.8 . . ?
C15 C20 H20 119.7 . . ?
C19 C20 C15 120.5(3) . . ?
C19 C20 H20 119.7 . . ?
C22 C21 C1 119.9(4) . . ?
C26 C21 C1 121.7(4) . . ?
C26 C21 C22 118.3(4) . . ?
C21 C22 H22 120.0 . . ?
C21 C22 C23 120.0(4) . . ?
C23 C22 H22 120.0 . . ?
C22 C23 H23 119.3 . . ?
C24 C23 C22 121.4(4) . . ?
C24 C23 H23 119.3 . . ?
C23 C24 C25 118.2(4) . . ?
C23 C24 C41 120.3(4) . . ?
C25 C24 C41 121.3(4) . . ?
C24 C25 H25 119.2 . . ?
C26 C25 C24 121.7(4) . . ?
C26 C25 H25 119.2 . . ?
C21 C26 H26 120.0 . . ?
C25 C26 C21 120.1(4) . . ?
C25 C26 H26 120.0 . . ?
N2 C27 C6 123.1(4) . . ?
N2 C27 H27 118.4 . . ?
C6 C27 H27 118.4 . . ?
N3 C28 C12 124.4(4) . . ?
N3 C28 H28 117.8 . . ?
C12 C28 H28 117.8 . . ?
N1 C30 C18 123.1(3) . . ?
N1 C30 H30 118.4 . . ?
C18 C30 H30 118.4 . . ?
N2 C31 H31 109.6 . . ?
N2 C31 C32 108.8(3) . . ?
N2 C31 C43 108.4(3) . 5 ?
C32 C31 H31 109.6 . . ?
C32 C31 C43 110.7(3) . 5 ?
C43 C31 H31 109.6 5 . ?
C31 C32 H32A 109.4 . . ?
C31 C32 H32B 109.4 . . ?
C31 C32 C33 111.2(3) . . ?
H32A C32 H32B 108.0 . . ?
C33 C32 H32A 109.4 . . ?
C33 C32 H32B 109.4 . . ?
C32 C33 H33A 109.3 . . ?
C32 C33 H33B 109.3 . . ?
H33A C33 H33B 108.0 . . ?
C34 C33 C32 111.4(3) . . ?
C34 C33 H33A 109.3 . . ?
C34 C33 H33B 109.3 . . ?
C33 C34 H34A 109.4 . . ?
C33 C34 H34B 109.4 . . ?
C33 C34 C44 111.3(3) . 5 ?
H34A C34 H34B 108.0 . . ?
C44 C34 H34A 109.4 5 . ?
C44 C34 H34B 109.4 5 . ?
N3 C35 H35 109.1 . . ?
N3 C35 C36 108.3(3) . . ?
N3 C35 C42 109.6(3) . 5 ?
C36 C35 H35 109.1 . . ?
C42 C35 H35 109.1 5 . ?
C42 C35 C36 111.8(3) 5 . ?
C35 C36 H36A 109.6 . . ?
C35 C36 H36B 109.6 . . ?
H36A C36 H36B 108.1 . . ?
C38 C36 C35 110.4(3) . . ?
C38 C36 H36A 109.6 . . ?
C38 C36 H36B 109.6 . . ?
C36 C38 H38A 109.2 . . ?
C36 C38 H38B 109.2 . . ?
H38A C38 H38B 107.9 . . ?
C39 C38 C36 111.9(4) . . ?
C39 C38 H38A 109.2 . . ?
C39 C38 H38B 109.2 . . ?
C38 C39 H39A 109.4 . . ?
C38 C39 H39B 109.4 . . ?
C38 C39 C40 111.0(3) . . ?
H39A C39 H39B 108.0 . . ?
C40 C39 H39A 109.4 . . ?
C40 C39 H39B 109.4 . . ?
C39 C40 H40A 109.3 . . ?
C39 C40 H40B 109.3 . . ?
C39 C40 C42 111.7(4) . 5 ?
H40A C40 H40B 107.9 . . ?
C42 C40 H40A 109.3 5 . ?
C42 C40 H40B 109.3 5 . ?
N4 C41 C24 122.5(4) . . ?
N4 C41 H41 118.8 . . ?
C24 C41 H41 118.8 . . ?
N4 C42 C35 109.0(3) . 9 ?
N4 C42 C40 108.9(3) . 9 ?
N4 C42 H42 110.0 . . ?
C35 C42 C40 108.9(3) 9 9 ?
C35 C42 H42 110.0 9 . ?
C40 C42 H42 110.0 9 . ?
N1 C43 C31 108.6(3) . 9 ?
N1 C43 H43 109.0 . . ?
N1 C43 C44 109.4(3) . . ?
C31 C43 H43 109.0 9 . ?
C44 C43 C31 111.6(3) . 9 ?
C44 C43 H43 109.0 . . ?
C34 C44 H44A 109.1 9 . ?
C34 C44 H44B 109.1 9 . ?
C43 C44 C34 112.4(3) . 9 ?
C43 C44 H44A 109.1 . . ?
C43 C44 H44B 109.1 . . ?
H44A C44 H44B 107.9 . . ?

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 C43 C44 C34 -174.8(3) . . . 9 ?
N2 C31 C32 C33 -173.7(4) . . . . ?
N3 C35 C36 C38 -177.6(3) . . . . ?
C1 C2 C3 C4 -135.9(5) . . . . ?
C1 C2 C3 C8 48.1(6) . . . . ?
C1 C2 C15 C16 50.2(6) . . . . ?
C1 C2 C15 C20 -130.9(4) . . . . ?
C1 C9 C10 C11 -172.9(4) . . . . ?
C1 C9 C14 C13 172.7(4) . . . . ?
C1 C21 C22 C23 173.5(4) . . . . ?
C1 C21 C26 C25 -175.0(4) . . . . ?
C2 C1 C9 C10 49.5(6) . . . . ?
C2 C1 C9 C14 -128.9(5) . . . . ?
C2 C1 C21 C22 -139.0(5) . . . . ?
C2 C1 C21 C26 41.4(6) . . . . ?
C2 C3 C4 C5 -178.4(4) . . . . ?
C2 C3 C8 C7 178.8(4) . . . . ?
C2 C15 C16 C17 -177.6(4) . . . . ?
C2 C15 C20 C19 179.1(3) . . . . ?
C3 C2 C15 C16 -127.4(4) . . . . ?
C3 C2 C15 C20 51.5(5) . . . . ?
C3 C4 C5 C6 0.7(7) . . . . ?
C4 C3 C8 C7 2.8(6) . . . . ?
C4 C5 C6 C7 0.5(7) . . . . ?
C4 C5 C6 C27 -179.3(4) . . . . ?
C5 C6 C7 C8 -0.1(6) . . . . ?
C5 C6 C27 N2 -179.5(4) . . . . ?
C6 C7 C8 C3 -1.6(6) . . . . ?
C7 C6 C27 N2 0.6(6) . . . . ?
C8 C3 C4 C5 -2.3(6) . . . . ?
C9 C1 C2 C3 7.0(6) . . . . ?
C9 C1 C2 C15 -170.4(4) . . . . ?
C9 C1 C21 C22 39.0(6) . . . . ?
C9 C1 C21 C26 -140.5(4) . . . . ?
C9 C10 C11 C12 -1.2(7) . . . . ?
C10 C9 C14 C13 -5.7(7) . . . . ?
C10 C11 C12 C13 -3.1(7) . . . . ?
C10 C11 C12 C28 173.6(4) . . . . ?
C11 C12 C13 C14 2.9(7) . . . . ?
C11 C12 C28 N3 161.6(5) . . . . ?
C12 C13 C14 C9 1.6(7) . . . . ?
C13 C12 C28 N3 -21.9(7) . . . . ?
C14 C9 C10 C11 5.5(7) . . . . ?
C15 C2 C3 C4 41.6(5) . . . . ?
C15 C2 C3 C8 -134.4(4) . . . . ?
C15 C16 C17 C18 -1.2(6) . . . . ?
C16 C15 C20 C19 -2.0(6) . . . . ?
C16 C17 C18 C19 -2.7(5) . . . . ?
C16 C17 C18 C30 178.5(3) . . . . ?
C17 C18 C19 C20 4.2(5) . . . . ?
C17 C18 C30 N1 160.3(4) . . . . ?
C18 C19 C20 C15 -1.8(6) . . . . ?
C19 C18 C30 N1 -18.5(6) . . . . ?
C20 C15 C16 C17 3.6(6) . . . . ?
C21 C1 C2 C3 -175.1(4) . . . . ?
C21 C1 C2 C15 7.6(6) . . . . ?
C21 C1 C9 C10 -128.6(4) . . . . ?
C21 C1 C9 C14 53.0(5) . . . . ?
C21 C22 C23 C24 3.0(8) . . . . ?
C22 C21 C26 C25 5.5(6) . . . . ?
C22 C23 C24 C25 2.4(7) . . . . ?
C22 C23 C24 C41 -172.8(5) . . . . ?
C23 C24 C25 C26 -3.9(6) . . . . ?
C23 C24 C41 N4 169.1(5) . . . . ?
C24 C25 C26 C21 0.0(6) . . . . ?
C25 C24 C41 N4 -6.0(6) . . . . ?
C26 C21 C22 C23 -6.9(7) . . . . ?
C27 N2 C31 C32 -137.4(4) . . . . ?
C27 N2 C31 C43 102.2(4) . . . 5 ?
C27 C6 C7 C8 179.8(4) . . . . ?
C28 N3 C35 C36 -149.8(4) . . . . ?
C28 N3 C35 C42 88.0(5) . . . 5 ?
C28 C12 C13 C14 -173.5(4) . . . . ?
C30 N1 C43 C31 88.8(4) . . . 9 ?
C30 N1 C43 C44 -149.1(3) . . . . ?
C30 C18 C19 C20 -177.0(4) . . . . ?
C31 N2 C27 C6 -172.1(4) . . . . ?
C31 C32 C33 C34 55.6(5) . . . . ?
C31 C43 C44 C34 -54.5(4) 9 . . 9 ?
C32 C33 C34 C44 -54.8(5) . . . 5 ?
C35 N3 C28 C12 178.9(4) . . . . ?
C35 C36 C38 C39 57.3(5) . . . . ?
C36 C38 C39 C40 -56.8(5) . . . . ?
C38 C39 C40 C42 56.3(5) . . . 5 ?
C41 N4 C42 C35 107.6(4) . . . 9 ?
C41 N4 C42 C40 -133.7(4) . . . 9 ?
C41 C24 C25 C26 171.2(4) . . . . ?
C42 N4 C41 C24 -172.5(4) . . . . ?
C42 C35 C36 C38 -56.8(5) 5 . . . ?
C43 N1 C30 C18 -174.8(3) . . . . ?
C43 C31 C32 C33 -54.7(5) 5 . . . ?

_smtbx_masks_special_details     ?
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 -0.236 -0.853 -0.372 6438.6 1470.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_tpe_s
_database_code_depnum_ccdc_archive 'CCDC 2077307'
loop_
_audit_author_name
_audit_author_address
'zhen wang'
;Huazhong University of Science and Technology
China
;
_audit_update_record             
;
2021-04-13 deposited with the CCDC.	2022-12-06 downloaded from the CCDC.
;
_audit_creation_date             2021-04-13
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.5(C2 H4 Cl4), 0.667(C126 H120 N12)'
_chemical_formula_sum            'C85 H82 Cl2 N8'
_chemical_formula_weight         1286.48
_chemical_absolute_configuration syn
_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      cubic
_space_group_IT_number           195
_space_group_name_H-M_alt        'P 2 3'
_space_group_name_Hall           'P 2 2 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'z, x, y'
'y, z, x'
'-y, -z, x'
'z, -x, -y'
'-y, z, -x'
'-z, -x, y'
'-z, x, -y'
'y, -z, -x'
'-x, -y, z'
'x, -y, -z'
'-x, y, -z'

_cell_length_a                   24.96801(9)
_cell_length_b                   24.96801(9)
_cell_length_c                   24.96801(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     15565.10(17)
_cell_formula_units_Z            6
_cell_measurement_reflns_used    72553
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      69.4810
_cell_measurement_theta_min      2.4950
_shelx_estimated_absorpt_T_max   0.732
_shelx_estimated_absorpt_T_min   0.681
_exptl_absorpt_coefficient_mu    0.831
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.47302
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'CrysAlisPro 1.171.39.28b (Rigaku Oxford Diffraction, 2015) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    0.823
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4092
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.4
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0400
_diffrn_reflns_av_unetI/netI     0.0167
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            106403
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.975
_diffrn_reflns_theta_min         2.503
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Rigaku Oxford Diffraction'
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.861
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.991
_reflns_number_gt                9560
_reflns_number_total             10506
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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    ?
_refine_diff_density_max         0.202
_refine_diff_density_min         -0.435
_refine_diff_density_rms         0.045
_refine_ls_abs_structure_details 
;
 Flack x determined using 4072 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.085(6)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     438
_refine_ls_number_reflns         10506
_refine_ls_number_restraints     295
_refine_ls_R_factor_all          0.0510
_refine_ls_R_factor_gt           0.0475
_refine_ls_restrained_S_all      1.053
_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)+(0.1254P)²+0.1868P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1561
_refine_ls_wR_factor_ref         0.1608
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 Cl2-C43 \\sim Cl1-C43
 with sigma of 0.02
2. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 1.7A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 1.7A
3. Others
 Fixed Sof: Cl2(0.5) C43(0.5) H43A(0.5) H43B(0.5)
4.a Ternary CH refined with riding coordinates:
 C31(H31), C36(H36), C37(H37), C38(H38)
4.b Secondary CH2 refined with riding coordinates:
 C43(H43A,H43B), C32(H32A,H32B), C33(H33A,H33B), C34(H34A,H34B), C35(H35A,
 H35B), C39(H39A,H39B), C40(H40A,H40B), C41(H41A,H41B), C42(H42A,H42B)
4.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C7(H7), C8(H8), C10(H10), C11(H11), C13(H13), C14(H14),
 C16(H16), C17(H17), C19(H19), C20(H20), C22(H22), C23(H23), C25(H25), C26(H26),
  C27(H27), C28(H28), C29(H29), C30(H30)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
Cl1 Cl -0.77164(8) 0.000000 -0.500000 0.1344(8) Uani 1 2 d DS T P . .
Cl2 Cl -0.88005(12) 0.03931(10) -0.49281(11) 0.1101(7) Uani 0.5 1 d D . P A -1
C43 C -0.8397(3) -0.0173(3) -0.4989(4) 0.084(2) Uani 0.5 1 d D . P A -1
H43A H -0.848984 -0.036579 -0.532281 0.101 Uiso 0.5 1 calc R U P A -1
H43B H -0.846613 -0.041722 -0.468369 0.101 Uiso 0.5 1 calc R U P A -1
N1 N -1.10995(8) -0.28955(9) -0.23485(9) 0.0559(5) Uani 1 1 d . U . . .
N2 N -1.07404(9) -0.35878(10) -0.14832(10) 0.0618(5) Uani 1 1 d . U . . .
N3 N -0.91443(7) -0.48083(7) -0.40201(7) 0.0450(4) Uani 1 1 d . U . . .
N4 N -0.68336(8) -0.13686(8) -0.54038(8) 0.0501(4) Uani 1 1 d . U . . .
C1 C -0.87104(10) -0.22224(10) -0.37604(11) 0.0543(6) Uani 1 1 d . U . . .
C2 C -0.90011(11) -0.18555(11) -0.34946(11) 0.0578(6) Uani 1 1 d . U . . .
C3 C -0.94992(11) -0.19888(10) -0.31915(12) 0.0586(6) Uani 1 1 d . U . . .
C4 C -0.95929(15) -0.17655(14) -0.26845(14) 0.0789(9) Uani 1 1 d . U . . .
H4 H -0.935304 -0.150218 -0.255066 0.095 Uiso 1 1 calc R U . . .
C5 C -1.00208(17) -0.19172(14) -0.23781(16) 0.0872(11) Uani 1 1 d . U . . .
H5 H -1.006794 -0.176650 -0.203193 0.105 Uiso 1 1 calc R U . . .
C6 C -1.03867(12) -0.22894(11) -0.25689(12) 0.0613(6) Uani 1 1 d . U . . .
C7 C -1.03159(10) -0.24948(11) -0.30812(12) 0.0564(6) Uani 1 1 d . U . . .
H7 H -1.056736 -0.274476 -0.321923 0.068 Uiso 1 1 calc R U . . .
C8 C -0.98860(10) -0.23412(10) -0.33927(11) 0.0539(5) Uani 1 1 d . U . . .
H8 H -0.985227 -0.247586 -0.374697 0.065 Uiso 1 1 calc R U . . .
C9 C -0.88213(9) -0.28117(10) -0.37283(10) 0.0490(5) Uani 1 1 d . U . . .
C10 C -0.88701(10) -0.30732(10) -0.32360(11) 0.0528(5) Uani 1 1 d . U . . .
H10 H -0.881358 -0.288060 -0.291277 0.063 Uiso 1 1 calc R U . . .
C11 C -0.90012(10) -0.36146(9) -0.32171(9) 0.0498(5) Uani 1 1 d . U . . .
H11 H -0.904869 -0.378420 -0.287984 0.060 Uiso 1 1 calc R U . . .
C12 C -0.90637(9) -0.39101(9) -0.36831(9) 0.0458(4) Uani 1 1 d . U . . .
C13 C -0.89890(9) -0.36544(10) -0.41769(10) 0.0504(5) Uani 1 1 d . U . . .
H13 H -0.901869 -0.385382 -0.449956 0.060 Uiso 1 1 calc R U . . .
C14 C -0.88727(10) -0.31153(10) -0.41973(10) 0.0525(5) Uani 1 1 d . U . . .
H14 H -0.882662 -0.294663 -0.453521 0.063 Uiso 1 1 calc R U . . .
C15 C -0.82326(10) -0.20906(10) -0.41070(12) 0.0557(6) Uani 1 1 d . U . . .
C16 C -0.77744(11) -0.23975(11) -0.40612(15) 0.0686(8) Uani 1 1 d . U . . .
H16 H -0.776241 -0.268514 -0.381242 0.082 Uiso 1 1 calc R U . . .
C17 C -0.73313(11) -0.22859(12) -0.43782(14) 0.0665(7) Uani 1 1 d . U . . .
H17 H -0.701858 -0.249995 -0.434368 0.080 Uiso 1 1 calc R U . . .
C18 C -0.73362(10) -0.18684(10) -0.47442(12) 0.0558(6) Uani 1 1 d . U . . .
C19 C -0.77993(10) -0.15532(10) -0.47901(11) 0.0527(5) Uani 1 1 d . U . . .
H19 H -0.780716 -0.125959 -0.503201 0.063 Uiso 1 1 calc R U . . .
C20 C -0.82473(10) -0.16720(10) -0.44800(10) 0.0517(5) Uani 1 1 d . U . . .
H20 H -0.856537 -0.146745 -0.452178 0.062 Uiso 1 1 calc R U . . .
C21 C -0.88234(11) -0.12804(11) -0.34641(13) 0.0617(6) Uani 1 1 d . U . . .
C22 C -0.88466(10) -0.33223(12) -0.17036(12) 0.0598(6) Uani 1 1 d . U . . .
H22 H -0.857315 -0.320683 -0.194171 0.072 Uiso 1 1 calc R U . . .
C23 C -0.93779(10) -0.33513(12) -0.18781(11) 0.0573(6) Uani 1 1 d . U . . .
H23 H -0.946372 -0.326106 -0.223761 0.069 Uiso 1 1 calc R U . . .
C24 C -0.97733(11) -0.35080(12) -0.15367(11) 0.0586(6) Uani 1 1 d . U . . .
C25 C -0.96620(12) -0.36165(14) -0.10028(12) 0.0665(7) Uani 1 1 d . U . . .
H25 H -0.994108 -0.370781 -0.076090 0.080 Uiso 1 1 calc R U . . .
C26 C -0.91308(12) -0.35885(14) -0.08289(11) 0.0651(7) Uani 1 1 d . U . . .
H26 H -0.905101 -0.365658 -0.046317 0.078 Uiso 1 1 calc R U . . .
C27 C -0.92116(9) -0.44738(9) -0.36377(9) 0.0442(4) Uani 1 1 d . U . . .
H27 H -0.936378 -0.459721 -0.331157 0.053 Uiso 1 1 calc R U . . .
C28 C -0.68483(10) -0.17506(10) -0.50659(12) 0.0559(6) Uani 1 1 d . U . . .
H28 H -0.653881 -0.196660 -0.501792 0.067 Uiso 1 1 calc R U . . .
C29 C -1.08113(12) -0.25065(12) -0.22134(13) 0.0654(7) Uani 1 1 d . U . . .
H29 H -1.086650 -0.234584 -0.187301 0.078 Uiso 1 1 calc R U . . .
C30 C -1.03218(10) -0.35720(12) -0.17600(11) 0.0569(6) Uani 1 1 d . U . . .
H30 H -1.035732 -0.360290 -0.213756 0.068 Uiso 1 1 calc R U . . .
C31 C -0.92639(8) -0.53709(9) -0.39030(9) 0.0434(4) Uani 1 1 d . U . . .
H31 H -0.955240 -0.538885 -0.362582 0.052 Uiso 1 1 calc R U . . .
C32 C -0.55830(10) -0.05384(11) -0.56413(10) 0.0535(6) Uani 1 1 d . U . . .
H32A H -0.547462 -0.019261 -0.548040 0.064 Uiso 1 1 calc R U . . .
H32B H -0.529190 -0.079986 -0.557705 0.064 Uiso 1 1 calc R U . . .
C33 C -0.56605(12) -0.04662(11) -0.62418(11) 0.0596(6) Uani 1 1 d . U . . .
H33A H -0.591592 -0.016961 -0.630539 0.072 Uiso 1 1 calc R U . . .
H33B H -0.531415 -0.036612 -0.640675 0.072 Uiso 1 1 calc R U . . .
C34 C -0.58681(11) -0.09658(12) -0.65053(11) 0.0587(6) Uani 1 1 d . U . . .
H34A H -0.559443 -0.125142 -0.647832 0.070 Uiso 1 1 calc R U . . .
H34B H -0.593216 -0.089394 -0.688999 0.070 Uiso 1 1 calc R U . . .
C35 C -0.63890(11) -0.11591(12) -0.62458(10) 0.0587(6) Uani 1 1 d . U . . .
H35A H -0.667445 -0.089077 -0.630713 0.070 Uiso 1 1 calc R U . . .
H35B H -0.650221 -0.149945 -0.641486 0.070 Uiso 1 1 calc R U . . .
C36 C -0.63161(10) -0.12448(10) -0.56449(10) 0.0512(5) Uani 1 1 d . U . . .
H36 H -0.606347 -0.154937 -0.558299 0.061 Uiso 1 1 calc R U . . .
C37 C -1.12428(10) -0.36742(12) -0.17792(12) 0.0577(6) Uani 1 1 d . U . . .
H37 H -1.116698 -0.390054 -0.210083 0.069 Uiso 1 1 calc R U . . .
C38 C -1.14699(10) -0.31315(12) -0.19650(11) 0.0598(6) Uani 1 1 d . U . . .
H38 H -1.151636 -0.288741 -0.165095 0.072 Uiso 1 1 calc R U . . .
C39 C -1.20101(10) -0.32233(14) -0.22417(14) 0.0697(8) Uani 1 1 d . U . . .
H39A H -1.216192 -0.287357 -0.235054 0.084 Uiso 1 1 calc R U . . .
H39B H -1.195372 -0.343908 -0.256950 0.084 Uiso 1 1 calc R U . . .
C40 C -1.24083(10) -0.35110(14) -0.18774(14) 0.0724(8) Uani 1 1 d . U . . .
H40A H -1.248239 -0.328905 -0.155726 0.087 Uiso 1 1 calc R U . . .
H40B H -1.274985 -0.356856 -0.207043 0.087 Uiso 1 1 calc R U . . .
C41 C -1.21754(10) -0.40435(13) -0.17087(15) 0.0722(8) Uani 1 1 d . U . . .
H41A H -1.212073 -0.427106 -0.202879 0.087 Uiso 1 1 calc R U . . .
H41B H -1.243046 -0.422898 -0.146832 0.087 Uiso 1 1 calc R U . . .
C42 C -1.16423(11) -0.39670(13) -0.14199(12) 0.0649(7) Uani 1 1 d . U . . .
H42A H -1.149473 -0.432074 -0.131823 0.078 Uiso 1 1 calc R U . . .
H42B H -1.170022 -0.375785 -0.108803 0.078 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
Cl1 C43 1.755(7) . ?
Cl2 C43 1.742(7) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
N1 C29 1.255(4) . ?
N1 C38 1.456(3) . ?
N2 C30 1.254(3) . ?
N2 C37 1.472(4) . ?
N3 C27 1.280(3) . ?
N3 C31 1.466(3) . ?
N4 C28 1.274(3) . ?
N4 C36 1.459(3) . ?
C1 C2 1.344(4) . ?
C1 C9 1.499(3) . ?
C1 C15 1.510(3) . ?
C2 C3 1.493(4) . ?
C2 C21 1.505(3) . ?
C3 C4 1.403(4) . ?
C3 C8 1.400(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.368(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.387(5) . ?
C6 C7 1.390(4) . ?
C6 C29 1.485(4) . ?
C7 H7 0.9500 . ?
C7 C8 1.380(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.397(3) . ?
C9 C14 1.401(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.392(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.386(3) . ?
C12 C13 1.401(3) . ?
C12 C27 1.460(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.378(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.382(4) . ?
C15 C20 1.400(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.389(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.386(4) . ?
C18 C19 1.404(4) . ?
C18 C28 1.489(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.392(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.399(4) 7_445 ?
C21 C26 1.380(4) 7_445 ?
C22 H22 0.9500 . ?
C22 C23 1.398(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.362(4) . ?
C24 C25 1.388(4) . ?
C24 C30 1.487(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.397(4) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 H31 1.0000 . ?
C31 C32 1.532(3) 6_454 ?
C31 C36 1.543(3) 6_454 ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.522(4) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.502(4) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.531(3) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.527(4) . ?
C36 H36 1.0000 . ?
C37 H37 1.0000 . ?
C37 C38 1.540(4) . ?
C37 C42 1.528(4) . ?
C38 H38 1.0000 . ?
C38 C39 1.532(4) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.527(4) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C41 1.511(4) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C42 1.526(4) . ?
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
Cl1 C43 H43A 109.4 . . ?
Cl1 C43 H43B 109.4 . . ?
Cl2 C43 Cl1 111.2(4) . . ?
Cl2 C43 H43A 109.4 . . ?
Cl2 C43 H43B 109.4 . . ?
H43A C43 H43B 108.0 . . ?
C29 N1 C38 120.1(2) . . ?
C30 N2 C37 116.0(2) . . ?
C27 N3 C31 116.74(18) . . ?
C28 N4 C36 117.2(2) . . ?
C2 C1 C9 122.9(2) . . ?
C2 C1 C15 124.1(2) . . ?
C9 C1 C15 113.0(2) . . ?
C1 C2 C3 123.2(2) . . ?
C1 C2 C21 121.1(2) . . ?
C3 C2 C21 115.6(2) . . ?
C4 C3 C2 120.5(3) . . ?
C8 C3 C2 122.2(3) . . ?
C8 C3 C4 117.3(3) . . ?
C3 C4 H4 119.2 . . ?
C5 C4 C3 121.7(3) . . ?
C5 C4 H4 119.2 . . ?
C4 C5 H5 119.7 . . ?
C4 C5 C6 120.5(3) . . ?
C6 C5 H5 119.7 . . ?
C5 C6 C7 118.6(3) . . ?
C5 C6 C29 120.6(3) . . ?
C7 C6 C29 120.4(3) . . ?
C6 C7 H7 119.5 . . ?
C8 C7 C6 121.0(3) . . ?
C8 C7 H7 119.5 . . ?
C3 C8 H8 119.7 . . ?
C7 C8 C3 120.6(3) . . ?
C7 C8 H8 119.7 . . ?
C10 C9 C1 121.5(2) . . ?
C10 C9 C14 118.3(2) . . ?
C14 C9 C1 120.2(2) . . ?
C9 C10 H10 119.9 . . ?
C11 C10 C9 120.3(2) . . ?
C11 C10 H10 119.9 . . ?
C10 C11 H11 119.5 . . ?
C12 C11 C10 121.0(2) . . ?
C12 C11 H11 119.5 . . ?
C11 C12 C13 118.8(2) . . ?
C11 C12 C27 118.5(2) . . ?
C13 C12 C27 122.8(2) . . ?
C12 C13 H13 119.8 . . ?
C14 C13 C12 120.4(2) . . ?
C14 C13 H13 119.8 . . ?
C9 C14 H14 119.4 . . ?
C13 C14 C9 121.1(2) . . ?
C13 C14 H14 119.4 . . ?
C16 C15 C1 119.1(2) . . ?
C16 C15 C20 119.4(2) . . ?
C20 C15 C1 121.5(2) . . ?
C15 C16 H16 120.0 . . ?
C15 C16 C17 120.1(3) . . ?
C17 C16 H16 120.0 . . ?
C16 C17 H17 119.3 . . ?
C18 C17 C16 121.3(3) . . ?
C18 C17 H17 119.3 . . ?
C17 C18 C19 118.9(2) . . ?
C17 C18 C28 119.8(2) . . ?
C19 C18 C28 121.3(2) . . ?
C18 C19 H19 120.1 . . ?
C20 C19 C18 119.8(2) . . ?
C20 C19 H19 120.1 . . ?
C15 C20 H20 119.7 . . ?
C19 C20 C15 120.5(2) . . ?
C19 C20 H20 119.7 . . ?
C22 C21 C2 120.4(3) 7_445 . ?
C26 C21 C2 120.9(3) 7_445 . ?
C26 C21 C22 118.7(2) 7_445 7_445 ?
C21 C22 H22 120.2 6_454 . ?
C23 C22 C21 119.7(3) . 6_454 ?
C23 C22 H22 120.2 . . ?
C22 C23 H23 119.7 . . ?
C24 C23 C22 120.5(2) . . ?
C24 C23 H23 119.7 . . ?
C23 C24 C25 120.8(2) . . ?
C23 C24 C30 117.6(2) . . ?
C25 C24 C30 121.6(3) . . ?
C24 C25 H25 120.7 . . ?
C24 C25 C26 118.6(3) . . ?
C26 C25 H25 120.7 . . ?
C21 C26 C25 121.5(3) 6_454 . ?
C21 C26 H26 119.3 6_454 . ?
C25 C26 H26 119.3 . . ?
N3 C27 C12 122.6(2) . . ?
N3 C27 H27 118.7 . . ?
C12 C27 H27 118.7 . . ?
N4 C28 C18 121.9(2) . . ?
N4 C28 H28 119.0 . . ?
C18 C28 H28 119.0 . . ?
N1 C29 C6 122.1(3) . . ?
N1 C29 H29 119.0 . . ?
C6 C29 H29 119.0 . . ?
N2 C30 C24 124.4(3) . . ?
N2 C30 H30 117.8 . . ?
C24 C30 H30 117.8 . . ?
N3 C31 H31 109.1 . . ?
N3 C31 C32 108.72(18) . 6_454 ?
N3 C31 C36 109.15(18) . 6_454 ?
C32 C31 H31 109.1 6_454 . ?
C32 C31 C36 111.52(18) 6_454 6_454 ?
C36 C31 H31 109.1 6_454 . ?
C31 C32 H32A 109.3 7_445 . ?
C31 C32 H32B 109.3 7_445 . ?
H32A C32 H32B 108.0 . . ?
C33 C32 C31 111.5(2) . 7_445 ?
C33 C32 H32A 109.3 . . ?
C33 C32 H32B 109.3 . . ?
C32 C33 H33A 109.2 . . ?
C32 C33 H33B 109.2 . . ?
H33A C33 H33B 107.9 . . ?
C34 C33 C32 112.1(2) . . ?
C34 C33 H33A 109.2 . . ?
C34 C33 H33B 109.2 . . ?
C33 C34 H34A 109.3 . . ?
C33 C34 H34B 109.3 . . ?
C33 C34 C35 111.7(2) . . ?
H34A C34 H34B 107.9 . . ?
C35 C34 H34A 109.3 . . ?
C35 C34 H34B 109.3 . . ?
C34 C35 H35A 109.4 . . ?
C34 C35 H35B 109.4 . . ?
H35A C35 H35B 108.0 . . ?
C36 C35 C34 111.0(2) . . ?
C36 C35 H35A 109.4 . . ?
C36 C35 H35B 109.4 . . ?
N4 C36 C31 107.78(19) . 7_445 ?
N4 C36 C35 109.3(2) . . ?
N4 C36 H36 109.5 . . ?
C31 C36 H36 109.5 7_445 . ?
C35 C36 C31 111.3(2) . 7_445 ?
C35 C36 H36 109.5 . . ?
N2 C37 H37 109.0 . . ?
N2 C37 C38 109.6(2) . . ?
N2 C37 C42 109.4(2) . . ?
C38 C37 H37 109.0 . . ?
C42 C37 H37 109.0 . . ?
C42 C37 C38 110.9(2) . . ?
N1 C38 C37 108.7(2) . . ?
N1 C38 H38 110.0 . . ?
N1 C38 C39 108.9(2) . . ?
C37 C38 H38 110.0 . . ?
C39 C38 C37 109.2(2) . . ?
C39 C38 H38 110.0 . . ?
C38 C39 H39A 109.2 . . ?
C38 C39 H39B 109.2 . . ?
H39A C39 H39B 107.9 . . ?
C40 C39 C38 112.0(3) . . ?
C40 C39 H39A 109.2 . . ?
C40 C39 H39B 109.2 . . ?
C39 C40 H40A 109.8 . . ?
C39 C40 H40B 109.8 . . ?
H40A C40 H40B 108.3 . . ?
C41 C40 C39 109.2(2) . . ?
C41 C40 H40A 109.8 . . ?
C41 C40 H40B 109.8 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 C42 110.9(3) . . ?
H41A C41 H41B 108.0 . . ?
C42 C41 H41A 109.5 . . ?
C42 C41 H41B 109.5 . . ?
C37 C42 H42A 109.5 . . ?
C37 C42 H42B 109.5 . . ?
C41 C42 C37 110.6(2) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 108.1 . . ?

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 C38 C39 C40 175.5(3) . . . . ?
N2 C37 C38 N1 64.9(3) . . . . ?
N2 C37 C38 C39 -176.5(2) . . . . ?
N2 C37 C42 C41 177.8(2) . . . . ?
C1 C2 C3 C4 137.2(3) . . . . ?
C1 C2 C3 C8 -42.1(4) . . . . ?
C1 C2 C21 C22 -48.5(4) . . . 7_445 ?
C1 C2 C21 C26 129.8(3) . . . 7_445 ?
C1 C9 C10 C11 176.6(2) . . . . ?
C1 C9 C14 C13 -178.2(2) . . . . ?
C1 C15 C16 C17 179.6(3) . . . . ?
C1 C15 C20 C19 179.1(2) . . . . ?
C2 C1 C9 C10 -51.5(4) . . . . ?
C2 C1 C9 C14 129.2(3) . . . . ?
C2 C1 C15 C16 135.0(3) . . . . ?
C2 C1 C15 C20 -46.2(4) . . . . ?
C2 C3 C4 C5 -174.0(4) . . . . ?
C2 C3 C8 C7 173.8(3) . . . . ?
C3 C2 C21 C22 128.7(3) . . . 7_445 ?
C3 C2 C21 C26 -53.0(4) . . . 7_445 ?
C3 C4 C5 C6 -1.9(7) . . . . ?
C4 C3 C8 C7 -5.5(4) . . . . ?
C4 C5 C6 C7 -1.5(6) . . . . ?
C4 C5 C6 C29 172.2(4) . . . . ?
C5 C6 C7 C8 1.2(5) . . . . ?
C5 C6 C29 N1 -169.8(4) . . . . ?
C6 C7 C8 C3 2.4(4) . . . . ?
C7 C6 C29 N1 3.7(5) . . . . ?
C8 C3 C4 C5 5.3(6) . . . . ?
C9 C1 C2 C3 -7.2(4) . . . . ?
C9 C1 C2 C21 169.8(3) . . . . ?
C9 C1 C15 C16 -43.3(4) . . . . ?
C9 C1 C15 C20 135.4(3) . . . . ?
C9 C10 C11 C12 2.7(4) . . . . ?
C10 C9 C14 C13 2.5(3) . . . . ?
C10 C11 C12 C13 0.4(4) . . . . ?
C10 C11 C12 C27 -178.8(2) . . . . ?
C11 C12 C13 C14 -2.1(3) . . . . ?
C11 C12 C27 N3 -161.4(2) . . . . ?
C12 C13 C14 C9 0.6(4) . . . . ?
C13 C12 C27 N3 19.4(3) . . . . ?
C14 C9 C10 C11 -4.1(4) . . . . ?
C15 C1 C2 C3 174.7(3) . . . . ?
C15 C1 C2 C21 -8.4(4) . . . . ?
C15 C1 C9 C10 126.9(3) . . . . ?
C15 C1 C9 C14 -52.4(3) . . . . ?
C15 C16 C17 C18 0.1(5) . . . . ?
C16 C15 C20 C19 -2.1(4) . . . . ?
C16 C17 C18 C19 0.3(5) . . . . ?
C16 C17 C18 C28 178.2(3) . . . . ?
C17 C18 C19 C20 -1.6(4) . . . . ?
C17 C18 C28 N4 -179.5(3) . . . . ?
C18 C19 C20 C15 2.5(4) . . . . ?
C19 C18 C28 N4 -1.6(4) . . . . ?
C20 C15 C16 C17 0.8(5) . . . . ?
C21 C2 C3 C4 -40.0(4) . . . . ?
C21 C2 C3 C8 140.7(3) . . . . ?
C21 C22 C23 C24 1.1(5) 6_454 . . . ?
C22 C23 C24 C25 3.2(5) . . . . ?
C22 C23 C24 C30 -175.2(3) . . . . ?
C23 C24 C25 C26 -3.3(5) . . . . ?
C23 C24 C30 N2 -162.3(3) . . . . ?
C24 C25 C26 C21 -1.0(5) . . . 6_454 ?
C25 C24 C30 N2 19.3(5) . . . . ?
C27 N3 C31 C32 149.1(2) . . . 6_454 ?
C27 N3 C31 C36 -89.0(2) . . . 6_454 ?
C27 C12 C13 C14 177.1(2) . . . . ?
C28 N4 C36 C31 -103.2(3) . . . 7_445 ?
C28 N4 C36 C35 135.8(2) . . . . ?
C28 C18 C19 C20 -179.5(2) . . . . ?
C29 N1 C38 C37 -106.2(3) . . . . ?
C29 N1 C38 C39 135.0(3) . . . . ?
C29 C6 C7 C8 -172.5(3) . . . . ?
C30 N2 C37 C38 -87.7(3) . . . . ?
C30 N2 C37 C42 150.5(3) . . . . ?
C30 C24 C25 C26 175.1(3) . . . . ?
C31 N3 C27 C12 174.5(2) . . . . ?
C31 C32 C33 C34 -54.5(3) 7_445 . . . ?
C32 C33 C34 C35 55.7(3) . . . . ?
C33 C34 C35 C36 -55.8(3) . . . . ?
C34 C35 C36 N4 173.5(2) . . . . ?
C34 C35 C36 C31 54.7(3) . . . 7_445 ?
C36 N4 C28 C18 172.2(2) . . . . ?
C37 N2 C30 C24 -177.7(3) . . . . ?
C37 C38 C39 C40 57.0(3) . . . . ?
C38 N1 C29 C6 173.3(3) . . . . ?
C38 C37 C42 C41 56.8(3) . . . . ?
C38 C39 C40 C41 -58.6(4) . . . . ?
C39 C40 C41 C42 58.3(4) . . . . ?
C40 C41 C42 C37 -58.3(3) . . . . ?
C42 C37 C38 N1 -174.2(2) . . . . ?
C42 C37 C38 C39 -55.6(3) . . . . ?

_smtbx_masks_special_details     ?
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 -0.532 -0.918 0.987 6617.7 1481.2 ?
2 -0.008 0.400 0.296 7.4 0.5 ?
3 0.008 0.400 0.704 7.4 0.5 ?
4 0.008 0.600 0.296 7.4 0.5 ?
5 -0.008 0.600 0.704 7.4 0.5 ?
6 0.296 0.008 0.600 7.4 0.5 ?
7 0.296 0.992 0.400 7.4 0.5 ?
8 0.400 0.296 0.992 7.4 0.5 ?
9 0.400 0.704 0.008 7.4 0.5 ?
10 0.600 0.296 0.008 7.4 0.5 ?
11 0.600 0.704 0.992 7.4 0.5 ?
12 0.704 0.008 0.400 7.4 0.5 ?
13 0.704 0.992 0.600 7.4 0.5 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
