# Electronic Supplementary Material (ESI) for Materials Horizons.
# 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. 
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data_a
_database_code_depnum_ccdc_archive 'CCDC 2083546'
loop_
_audit_author_name
_audit_author_address
'Yue Zhao'
;Coordination Chemistry Institute, State Key Laboratory of Coordination Chemistry,
China
;
_audit_update_record             
;
2021-05-13 deposited with the CCDC.	2021-11-22 downloaded from the CCDC.
;
_audit_creation_date             2021-01-21
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '3(C H Cl3), C45 H38 N6'
_chemical_formula_sum            'C48 H41 Cl9 N6'
_chemical_formula_weight         1020.92
_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.1464(3)
_cell_length_b                   11.8837(4)
_cell_length_c                   25.5753(9)
_cell_angle_alpha                83.9310(10)
_cell_angle_beta                 83.1430(10)
_cell_angle_gamma                86.2090(10)
_cell_volume                     2440.85(15)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6160
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      27.300
_cell_measurement_theta_min      2.475
_shelx_estimated_absorpt_T_max   0.946
_shelx_estimated_absorpt_T_min   0.936
_exptl_absorpt_coefficient_mu    0.557
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6440
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1455 before and 0.0700 after correction.
The Ratio of minimum to maximum transmission is 0.8637.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.389
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1048
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0591
_diffrn_reflns_av_unetI/netI     0.0819
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            22953
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.565
_diffrn_reflns_theta_min         2.242
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           40.0
_diffrn_source_power             2.0
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6562
_reflns_number_total             11104
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_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         0.954
_refine_diff_density_min         -0.961
_refine_diff_density_rms         0.070
_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     636
_refine_ls_number_reflns         11104
_refine_ls_number_restraints     114
_refine_ls_R_factor_all          0.1306
_refine_ls_R_factor_gt           0.0813
_refine_ls_restrained_S_all      1.044
_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)+(0.0998P)²+2.8471P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2098
_refine_ls_wR_factor_ref         0.2512
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid body (RIGU) restrains
 C1, C3, C2, C4, C5
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C3A, C2A, C1A, C4, C5
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C14, C17, C20A, C18A, C19A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C14, C17, C20, C18, C19
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C1, C3, C2, C20, C19, C18, C17, C14
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
3. Others
 Sof(C3A)=Sof(H3AA)=Sof(H3AB)=Sof(H3AC)=Sof(C1A)=Sof(H1AA)=Sof(H1AB)=Sof(H1AC)=
 Sof(C2A)=Sof(H2AA)=Sof(H2AB)=Sof(H2AC)=1-FVAR(1)
 Sof(C1)=Sof(H1A)=Sof(H1B)=Sof(H1C)=Sof(C2)=Sof(H2A)=Sof(H2B)=Sof(H2C)=Sof(C3)=
 Sof(H3A)=Sof(H3B)=Sof(H3C)=FVAR(1)
 Sof(C20A)=Sof(H20D)=Sof(H20E)=Sof(H20F)=Sof(C18A)=Sof(H18D)=Sof(H18E)=
 Sof(H18F)=Sof(C19A)=Sof(H19D)=Sof(H19E)=Sof(H19F)=1-FVAR(2)
 Sof(C20)=Sof(H20A)=Sof(H20B)=Sof(H20C)=Sof(C18)=Sof(H18A)=Sof(H18B)=Sof(H18C)=
 Sof(C19)=Sof(H19A)=Sof(H19B)=Sof(H19C)=FVAR(2)
4.a Ternary CH refined with riding coordinates:
 C47(H47), C49(H49), C48(H48)
4.b Aromatic/amide H refined with riding coordinates:
 C16(H16), C25(H25), C15(H15), C26(H26), C38(H38), C31(H31), C12(H12),
 C22(H22), C6(H6), C23(H23), C28(H28), C7(H7), C9(H9), C37(H37), C10(H10),
 C44(H44), C39(H39), C45(H45), C46(H46), C40(H40)
4.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C20(H20A,H20B,H20C), C18(H18A,H18B,H18C), C2(H2A,H2B,H2C),
 C3(H3A,H3B,H3C), C19(H19A,H19B,H19C), C3A(H3AA,H3AB,H3AC), C1A(H1AA,H1AB,H1AC),
  C2A(H2AA,H2AB,H2AC), C20A(H20D,H20E,H20F), C18A(H18D,H18E,H18F), C19A(H19D,
 H19E,H19F)
;
_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
Cl9 Cl -0.0893(2) 1.15007(13) 0.77098(5) 0.0830(4) Uani 1 1 d . . . . .
Cl6 Cl 0.5844(2) 0.84942(14) 0.15539(6) 0.0905(5) Uani 1 1 d . . . . .
Cl7 Cl -0.2826(2) 1.07957(12) 0.69442(6) 0.0851(5) Uani 1 1 d . . . . .
Cl4 Cl 0.7094(2) 0.88814(15) 0.04538(6) 0.0913(5) Uani 1 1 d . . . . .
Cl8 Cl -0.1908(2) 1.31022(12) 0.68703(8) 0.0997(5) Uani 1 1 d . . . . .
Cl5 Cl 0.8618(2) 0.98664(14) 0.12391(8) 0.1015(6) Uani 1 1 d . . . . .
Cl2 Cl 1.0799(2) 0.17609(14) 0.36189(8) 0.1037(6) Uani 1 1 d . . . . .
Cl3 Cl 1.1762(3) 0.40026(15) 0.33414(11) 0.1390(9) Uani 1 1 d . . . . .
Cl1 Cl 0.9583(3) 0.2956(2) 0.27303(7) 0.1360(9) Uani 1 1 d . . . . .
N4 N 0.3727(4) 0.8790(2) 0.47894(11) 0.0348(6) Uani 1 1 d . . . . .
N3 N 0.5114(4) 0.7555(2) 0.56550(11) 0.0352(6) Uani 1 1 d . . . . .
N1 N 0.7132(4) 0.5132(3) 0.20356(11) 0.0387(7) Uani 1 1 d . . . . .
N6 N 0.2380(4) 1.0232(3) 0.67972(13) 0.0477(8) Uani 1 1 d . . . . .
N5 N 0.0985(4) 1.1378(3) 0.59722(14) 0.0475(8) Uani 1 1 d . . . . .
C11 C 0.8375(4) 0.5587(3) 0.16536(13) 0.0333(7) Uani 1 1 d . . . . .
C35 C 0.3450(4) 0.9108(3) 0.52730(13) 0.0320(7) Uani 1 1 d . . . . .
C34 C 0.4173(4) 0.8499(3) 0.57105(13) 0.0315(7) Uani 1 1 d . . . . .
C16 C 0.9861(4) 0.5922(3) 0.17872(14) 0.0387(8) Uani 1 1 d . . . . .
H16 H 1.005051 0.586861 0.214067 0.046 Uiso 1 1 calc R U . . .
C41 C 0.2006(4) 1.0470(3) 0.58702(15) 0.0385(8) Uani 1 1 d . . . . .
C25 C 0.6900(4) 0.6856(3) 0.31776(13) 0.0367(8) Uani 1 1 d . . . . .
H25 H 0.712502 0.758135 0.324443 0.044 Uiso 1 1 calc R U . . .
C27 C 0.5976(4) 0.6465(3) 0.41351(13) 0.0349(7) Uani 1 1 d . . . . .
C36 C 0.2379(4) 1.0118(3) 0.53613(14) 0.0351(7) Uani 1 1 d . . . . .
C32 C 0.6632(5) 0.5846(3) 0.45816(14) 0.0386(8) Uani 1 1 d . . . . .
C8 C 0.6075(4) 0.4347(3) 0.18837(13) 0.0355(7) Uani 1 1 d . . . . .
C43 C 0.3847(4) 0.8900(3) 0.62363(13) 0.0345(7) Uani 1 1 d . . . . .
C42 C 0.2760(4) 0.9850(3) 0.63147(14) 0.0377(8) Uani 1 1 d . . . . .
C15 C 1.1056(5) 0.6331(3) 0.13991(14) 0.0409(8) Uani 1 1 d . . . . .
H15 H 1.202284 0.657174 0.150120 0.049 Uiso 1 1 calc R U . . .
C21 C 0.6848(4) 0.5474(3) 0.25557(13) 0.0358(7) Uani 1 1 d . . . . .
C29 C 0.4710(4) 0.7829(3) 0.47271(13) 0.0333(7) Uani 1 1 d . . . . .
C26 C 0.7168(4) 0.6554(3) 0.26627(13) 0.0356(7) Uani 1 1 d . . . . .
H26 H 0.756468 0.707829 0.238832 0.043 Uiso 1 1 calc R U . . .
C38 C 0.9390(5) 0.6071(3) 0.07346(14) 0.0419(8) Uani 1 1 d . . . . .
H38 H 0.921297 0.611348 0.038029 0.050 Uiso 1 1 calc R U . . .
C31 C 0.6363(5) 0.6211(3) 0.50765(14) 0.0393(8) Uani 1 1 d . . . . .
H31 H 0.682760 0.579812 0.535705 0.047 Uiso 1 1 calc R U . . .
C12 C 0.8154(5) 0.5682(3) 0.11148(13) 0.0387(8) Uani 1 1 d . . . . .
H12 H 0.716410 0.548045 0.101256 0.046 Uiso 1 1 calc R U . . .
C22 C 0.6229(5) 0.4709(3) 0.29740(14) 0.0425(9) Uani 1 1 d . . . . .
H22 H 0.599122 0.398639 0.290735 0.051 Uiso 1 1 calc R U . . .
C24 C 0.6302(5) 0.6092(3) 0.35932(13) 0.0367(8) Uani 1 1 d . . . . .
C5 C 0.4020(5) 0.2878(3) 0.15011(14) 0.0404(8) Uani 1 1 d . . . . .
C6 C 0.5724(5) 0.2695(3) 0.14510(14) 0.0423(9) Uani 1 1 d . . . . .
H6 H 0.620058 0.207257 0.128637 0.051 Uiso 1 1 calc R U . . .
C23 C 0.5966(5) 0.5012(3) 0.34851(14) 0.0425(9) Uani 1 1 d . . . . .
H23 H 0.556083 0.449055 0.375940 0.051 Uiso 1 1 calc R U . . .
C30 C 0.5384(4) 0.7213(3) 0.51612(13) 0.0341(7) Uani 1 1 d . . . . .
C28 C 0.5029(5) 0.7441(3) 0.42197(13) 0.0372(8) Uani 1 1 d . . . . .
H28 H 0.458569 0.785657 0.393588 0.045 Uiso 1 1 calc R U . . .
N2 N 0.8462(6) 0.4007(3) 0.44776(15) 0.0728(13) Uani 1 1 d . . . . .
C7 C 0.6734(5) 0.3407(3) 0.16372(15) 0.0416(8) Uani 1 1 d . . . . .
H7 H 0.787395 0.325607 0.159730 0.050 Uiso 1 1 calc R U . . .
C14 C 1.0884(5) 0.6402(3) 0.08603(14) 0.0425(8) Uani 1 1 d . . . . .
C9 C 0.4380(5) 0.4515(3) 0.19562(16) 0.0463(9) Uani 1 1 d . . . . .
H9 H 0.390346 0.512235 0.213275 0.056 Uiso 1 1 calc R U . . .
C37 C 0.1676(5) 1.0756(3) 0.49451(15) 0.0404(8) Uani 1 1 d . . . . .
H37 H 0.189725 1.054872 0.460203 0.049 Uiso 1 1 calc R U . . .
C10 C 0.3379(5) 0.3790(4) 0.17688(18) 0.0519(10) Uani 1 1 d . . . . .
H10 H 0.223581 0.391927 0.182467 0.062 Uiso 1 1 calc R U . . .
C44 C 0.4584(5) 0.8356(3) 0.66635(14) 0.0409(8) Uani 1 1 d . . . . .
H44 H 0.532506 0.773441 0.661925 0.049 Uiso 1 1 calc R U . . .
C33 C 0.7668(6) 0.4821(3) 0.45159(15) 0.0502(10) Uani 1 1 d . . . . .
C39 C 0.0652(5) 1.1692(3) 0.50485(17) 0.0479(9) Uani 1 1 d . . . . .
H39 H 0.018441 1.213676 0.477733 0.057 Uiso 1 1 calc R U . . .
C45 C 0.4204(6) 0.8749(4) 0.71540(15) 0.0506(10) Uani 1 1 d . . . . .
H45 H 0.468189 0.840462 0.744713 0.061 Uiso 1 1 calc R U . . .
C46 C 0.3076(6) 0.9685(4) 0.71962(16) 0.0538(11) Uani 1 1 d . . . . .
H46 H 0.279790 0.993801 0.752902 0.065 Uiso 1 1 calc R U . . .
C40 C 0.0338(5) 1.1954(3) 0.55641(18) 0.0530(10) Uani 1 1 d . . . . .
H40 H -0.037790 1.257749 0.563160 0.064 Uiso 1 1 calc R U . . .
C47 C -0.1297(6) 1.1688(4) 0.70495(18) 0.0538(10) Uani 1 1 d . . . . .
H47 H -0.027746 1.149262 0.682556 0.065 Uiso 1 1 calc R U . . .
C4 C 0.2893(6) 0.2097(4) 0.12885(18) 0.0549(9) Uani 1 1 d . . . . .
C17 C 1.2267(5) 0.6830(4) 0.04473(17) 0.0566(10) Uani 1 1 d . . . . .
C49 C 0.7600(7) 0.8700(4) 0.1103(2) 0.0705(14) Uani 1 1 d . . . . .
H49 H 0.835226 0.802512 0.114024 0.085 Uiso 1 1 calc R U . . .
C48 C 1.0166(7) 0.3087(4) 0.3358(2) 0.0685(13) Uani 1 1 d . . . . .
H48 H 0.920133 0.336518 0.358506 0.082 Uiso 1 1 calc R U . . .
C1 C 0.378(2) 0.1565(13) 0.0804(5) 0.085(3) Uani 0.598(13) 1 d . . P A 1
H1A H 0.389254 0.213266 0.050749 0.127 Uiso 0.598(13) 1 calc R U P A 1
H1B H 0.314616 0.096756 0.072130 0.127 Uiso 0.598(13) 1 calc R U P A 1
H1C H 0.485755 0.126121 0.087936 0.127 Uiso 0.598(13) 1 calc R U P A 1
C20 C 1.405(3) 0.630(3) 0.0636(9) 0.079(4) Uani 0.40(2) 1 d . . P B 1
H20A H 1.420875 0.657225 0.096677 0.119 Uiso 0.40(2) 1 calc R U P B 1
H20B H 1.493931 0.653437 0.037298 0.119 Uiso 0.40(2) 1 calc R U P B 1
H20C H 1.405358 0.548855 0.067960 0.119 Uiso 0.40(2) 1 calc R U P B 1
C18 C 1.207(3) 0.7993(17) 0.0304(12) 0.109(6) Uani 0.40(2) 1 d . . P B 1
H18A H 1.097375 0.817379 0.020691 0.163 Uiso 0.40(2) 1 calc R U P B 1
H18B H 1.286808 0.820666 0.000830 0.163 Uiso 0.40(2) 1 calc R U P B 1
H18C H 1.223371 0.839836 0.059708 0.163 Uiso 0.40(2) 1 calc R U P B 1
C2 C 0.1310(13) 0.2667(10) 0.1183(6) 0.087(3) Uani 0.598(13) 1 d . . P A 1
H2A H 0.066980 0.280985 0.151189 0.131 Uiso 0.598(13) 1 calc R U P A 1
H2B H 0.071839 0.219363 0.099727 0.131 Uiso 0.598(13) 1 calc R U P A 1
H2C H 0.149907 0.337201 0.097097 0.131 Uiso 0.598(13) 1 calc R U P A 1
C3 C 0.2622(16) 0.1087(9) 0.1730(4) 0.077(3) Uani 0.598(13) 1 d . . P A 1
H3A H 0.366858 0.069888 0.178460 0.115 Uiso 0.598(13) 1 calc R U P A 1
H3B H 0.189924 0.057079 0.162252 0.115 Uiso 0.598(13) 1 calc R U P A 1
H3C H 0.213361 0.137321 0.205355 0.115 Uiso 0.598(13) 1 calc R U P A 1
C19 C 1.235(2) 0.614(2) -0.0051(6) 0.075(5) Uani 0.40(2) 1 d . . P B 1
H19A H 1.272125 0.536915 0.004348 0.113 Uiso 0.40(2) 1 calc R U P B 1
H19B H 1.311892 0.647388 -0.032989 0.113 Uiso 0.40(2) 1 calc R U P B 1
H19C H 1.127643 0.615860 -0.016829 0.113 Uiso 0.40(2) 1 calc R U P B 1
C3A C 0.154(2) 0.1665(15) 0.1708(6) 0.082(4) Uani 0.402(13) 1 d . . P A 2
H3AA H 0.200306 0.109412 0.195071 0.124 Uiso 0.402(13) 1 calc R U P A 2
H3AB H 0.070444 0.134547 0.154194 0.124 Uiso 0.402(13) 1 calc R U P A 2
H3AC H 0.104546 0.228161 0.189764 0.124 Uiso 0.402(13) 1 calc R U P A 2
C1A C 0.372(3) 0.1185(15) 0.0991(8) 0.073(4) Uani 0.402(13) 1 d . . P A 2
H1AA H 0.457587 0.149036 0.073524 0.109 Uiso 0.402(13) 1 calc R U P A 2
H1AB H 0.292427 0.085549 0.081313 0.109 Uiso 0.402(13) 1 calc R U P A 2
H1AC H 0.419555 0.061432 0.123108 0.109 Uiso 0.402(13) 1 calc R U P A 2
C2A C 0.190(2) 0.2913(13) 0.0847(7) 0.071(3) Uani 0.402(13) 1 d . . P A 2
H2AA H 0.118120 0.346507 0.102271 0.107 Uiso 0.402(13) 1 calc R U P A 2
H2AB H 0.124686 0.245254 0.067312 0.107 Uiso 0.402(13) 1 calc R U P A 2
H2AC H 0.268301 0.329137 0.058963 0.107 Uiso 0.402(13) 1 calc R U P A 2
C20A C 1.382(2) 0.628(2) 0.0502(9) 0.104(5) Uani 0.60(2) 1 d . . P B 2
H20D H 1.411273 0.633768 0.084964 0.156 Uiso 0.60(2) 1 calc R U P B 2
H20E H 1.463716 0.661847 0.024227 0.156 Uiso 0.60(2) 1 calc R U P B 2
H20F H 1.377561 0.549001 0.044976 0.156 Uiso 0.60(2) 1 calc R U P B 2
C18A C 1.2480(19) 0.8141(10) 0.0533(6) 0.078(3) Uani 0.60(2) 1 d . . P B 2
H18D H 1.143883 0.856212 0.051187 0.117 Uiso 0.60(2) 1 calc R U P B 2
H18E H 1.328964 0.845700 0.026266 0.117 Uiso 0.60(2) 1 calc R U P B 2
H18F H 1.283840 0.818214 0.087407 0.117 Uiso 0.60(2) 1 calc R U P B 2
C19A C 1.172(2) 0.695(2) -0.0116(3) 0.110(6) Uani 0.60(2) 1 d . . P B 2
H19D H 1.142365 0.622718 -0.020023 0.165 Uiso 0.60(2) 1 calc R U P B 2
H19E H 1.260926 0.722134 -0.036813 0.165 Uiso 0.60(2) 1 calc R U P B 2
H19F H 1.077585 0.748012 -0.013011 0.165 Uiso 0.60(2) 1 calc R U P B 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
Cl9 C47 1.747(5) . ?
Cl6 C49 1.740(6) . ?
Cl7 C47 1.751(4) . ?
Cl4 C49 1.746(5) . ?
Cl8 C47 1.750(4) . ?
Cl5 C49 1.748(5) . ?
Cl2 C48 1.716(5) . ?
Cl3 C48 1.743(6) . ?
Cl1 C48 1.754(5) . ?
N4 C35 1.321(4) . ?
N4 C29 1.363(4) . ?
N3 C34 1.326(4) . ?
N3 C30 1.356(4) . ?
N1 C11 1.413(5) . ?
N1 C8 1.424(4) . ?
N1 C21 1.420(4) . ?
N6 C42 1.354(4) . ?
N6 C46 1.317(5) . ?
N5 C41 1.347(4) . ?
N5 C40 1.330(5) . ?
C11 C16 1.390(5) . ?
C11 C12 1.403(4) . ?
C35 C34 1.432(5) . ?
C35 C36 1.458(5) . ?
C34 C43 1.463(4) . ?
C16 H16 0.9300 . ?
C16 C15 1.378(5) . ?
C41 C36 1.401(5) . ?
C41 C42 1.464(5) . ?
C25 H25 0.9300 . ?
C25 C26 1.390(4) . ?
C25 C24 1.387(5) . ?
C27 C32 1.431(5) . ?
C27 C24 1.488(4) . ?
C27 C28 1.372(5) . ?
C36 C37 1.398(5) . ?
C32 C31 1.370(5) . ?
C32 C33 1.448(5) . ?
C8 C7 1.386(5) . ?
C8 C9 1.375(5) . ?
C43 C42 1.404(5) . ?
C43 C44 1.389(5) . ?
C15 H15 0.9300 . ?
C15 C14 1.395(5) . ?
C21 C26 1.387(5) . ?
C21 C22 1.397(5) . ?
C29 C30 1.411(5) . ?
C29 C28 1.413(4) . ?
C26 H26 0.9300 . ?
C38 H38 0.9300 . ?
C38 C12 1.380(5) . ?
C38 C14 1.386(5) . ?
C31 H31 0.9300 . ?
C31 C30 1.410(5) . ?
C12 H12 0.9300 . ?
C22 H22 0.9300 . ?
C22 C23 1.381(5) . ?
C24 C23 1.391(5) . ?
C5 C6 1.383(5) . ?
C5 C10 1.383(5) . ?
C5 C4 1.529(5) . ?
C6 H6 0.9300 . ?
C6 C7 1.374(5) . ?
C23 H23 0.9300 . ?
C28 H28 0.9300 . ?
N2 C33 1.134(5) . ?
C7 H7 0.9300 . ?
C14 C17 1.524(6) . ?
C9 H9 0.9300 . ?
C9 C10 1.383(5) . ?
C37 H37 0.9300 . ?
C37 C39 1.375(5) . ?
C10 H10 0.9300 . ?
C44 H44 0.9300 . ?
C44 C45 1.378(5) . ?
C39 H39 0.9300 . ?
C39 C40 1.377(6) . ?
C45 H45 0.9300 . ?
C45 C46 1.400(6) . ?
C46 H46 0.9300 . ?
C40 H40 0.9300 . ?
C47 H47 0.9800 . ?
C4 C1 1.533(12) . ?
C4 C2 1.457(10) . ?
C4 C3 1.566(10) . ?
C4 C3A 1.521(15) . ?
C4 C1A 1.470(17) . ?
C4 C2A 1.661(14) . ?
C17 C20 1.65(2) . ?
C17 C18 1.40(2) . ?
C17 C19 1.578(13) . ?
C17 C20A 1.403(16) . ?
C17 C18A 1.619(13) . ?
C17 C19A 1.550(11) . ?
C49 H49 0.9800 . ?
C48 H48 0.9800 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C3A H3AA 0.9600 . ?
C3A H3AB 0.9600 . ?
C3A H3AC 0.9600 . ?
C1A H1AA 0.9600 . ?
C1A H1AB 0.9600 . ?
C1A H1AC 0.9600 . ?
C2A H2AA 0.9600 . ?
C2A H2AB 0.9600 . ?
C2A H2AC 0.9600 . ?
C20A H20D 0.9600 . ?
C20A H20E 0.9600 . ?
C20A H20F 0.9600 . ?
C18A H18D 0.9600 . ?
C18A H18E 0.9600 . ?
C18A H18F 0.9600 . ?
C19A H19D 0.9600 . ?
C19A H19E 0.9600 . ?
C19A H19F 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C35 N4 C29 116.6(3) . . ?
C34 N3 C30 116.5(3) . . ?
C11 N1 C8 118.6(3) . . ?
C11 N1 C21 122.4(3) . . ?
C21 N1 C8 119.0(3) . . ?
C46 N6 C42 117.7(3) . . ?
C40 N5 C41 117.1(3) . . ?
C16 C11 N1 122.5(3) . . ?
C16 C11 C12 117.5(3) . . ?
C12 C11 N1 120.0(3) . . ?
N4 C35 C34 122.3(3) . . ?
N4 C35 C36 118.6(3) . . ?
C34 C35 C36 119.1(3) . . ?
N3 C34 C35 121.6(3) . . ?
N3 C34 C43 118.5(3) . . ?
C35 C34 C43 120.0(3) . . ?
C11 C16 H16 119.8 . . ?
C15 C16 C11 120.4(3) . . ?
C15 C16 H16 119.8 . . ?
N5 C41 C36 122.7(3) . . ?
N5 C41 C42 117.5(3) . . ?
C36 C41 C42 119.8(3) . . ?
C26 C25 H25 119.5 . . ?
C24 C25 H25 119.5 . . ?
C24 C25 C26 120.9(3) . . ?
C32 C27 C24 122.4(3) . . ?
C28 C27 C32 117.6(3) . . ?
C28 C27 C24 120.0(3) . . ?
C41 C36 C35 120.7(3) . . ?
C37 C36 C35 121.3(3) . . ?
C37 C36 C41 118.0(3) . . ?
C27 C32 C33 120.2(3) . . ?
C31 C32 C27 122.1(3) . . ?
C31 C32 C33 117.8(3) . . ?
C7 C8 N1 120.6(3) . . ?
C9 C8 N1 121.5(3) . . ?
C9 C8 C7 117.9(3) . . ?
C42 C43 C34 119.7(3) . . ?
C44 C43 C34 121.3(3) . . ?
C44 C43 C42 119.0(3) . . ?
N6 C42 C41 117.6(3) . . ?
N6 C42 C43 121.9(3) . . ?
C43 C42 C41 120.5(3) . . ?
C16 C15 H15 118.5 . . ?
C16 C15 C14 123.1(3) . . ?
C14 C15 H15 118.5 . . ?
C26 C21 N1 121.8(3) . . ?
C26 C21 C22 118.6(3) . . ?
C22 C21 N1 119.6(3) . . ?
N4 C29 C30 121.1(3) . . ?
N4 C29 C28 119.0(3) . . ?
C30 C29 C28 119.9(3) . . ?
C25 C26 H26 119.8 . . ?
C21 C26 C25 120.4(3) . . ?
C21 C26 H26 119.8 . . ?
C12 C38 H38 118.7 . . ?
C12 C38 C14 122.6(3) . . ?
C14 C38 H38 118.7 . . ?
C32 C31 H31 119.9 . . ?
C32 C31 C30 120.1(3) . . ?
C30 C31 H31 119.9 . . ?
C11 C12 H12 119.6 . . ?
C38 C12 C11 120.7(3) . . ?
C38 C12 H12 119.6 . . ?
C21 C22 H22 119.6 . . ?
C23 C22 C21 120.8(3) . . ?
C23 C22 H22 119.6 . . ?
C25 C24 C27 119.1(3) . . ?
C25 C24 C23 118.7(3) . . ?
C23 C24 C27 122.2(3) . . ?
C6 C5 C4 122.2(3) . . ?
C10 C5 C6 116.4(3) . . ?
C10 C5 C4 121.4(4) . . ?
C5 C6 H6 119.0 . . ?
C7 C6 C5 122.0(3) . . ?
C7 C6 H6 119.0 . . ?
C22 C23 C24 120.5(3) . . ?
C22 C23 H23 119.7 . . ?
C24 C23 H23 119.7 . . ?
N3 C30 C29 121.9(3) . . ?
N3 C30 C31 119.3(3) . . ?
C31 C30 C29 118.7(3) . . ?
C27 C28 C29 121.7(3) . . ?
C27 C28 H28 119.2 . . ?
C29 C28 H28 119.2 . . ?
C8 C7 H7 119.6 . . ?
C6 C7 C8 120.9(3) . . ?
C6 C7 H7 119.6 . . ?
C15 C14 C17 120.8(3) . . ?
C38 C14 C15 115.7(3) . . ?
C38 C14 C17 123.5(3) . . ?
C8 C9 H9 119.7 . . ?
C8 C9 C10 120.6(3) . . ?
C10 C9 H9 119.7 . . ?
C36 C37 H37 120.4 . . ?
C39 C37 C36 119.3(4) . . ?
C39 C37 H37 120.4 . . ?
C5 C10 C9 122.2(4) . . ?
C5 C10 H10 118.9 . . ?
C9 C10 H10 118.9 . . ?
C43 C44 H44 120.4 . . ?
C45 C44 C43 119.1(4) . . ?
C45 C44 H44 120.4 . . ?
N2 C33 C32 178.2(5) . . ?
C37 C39 H39 120.9 . . ?
C37 C39 C40 118.3(4) . . ?
C40 C39 H39 120.9 . . ?
C44 C45 H45 121.1 . . ?
C44 C45 C46 117.8(4) . . ?
C46 C45 H45 121.1 . . ?
N6 C46 C45 124.5(3) . . ?
N6 C46 H46 117.8 . . ?
C45 C46 H46 117.8 . . ?
N5 C40 C39 124.6(3) . . ?
N5 C40 H40 117.7 . . ?
C39 C40 H40 117.7 . . ?
Cl9 C47 Cl7 110.6(3) . . ?
Cl9 C47 Cl8 110.6(2) . . ?
Cl9 C47 H47 108.5 . . ?
Cl7 C47 H47 108.5 . . ?
Cl8 C47 Cl7 110.1(3) . . ?
Cl8 C47 H47 108.5 . . ?
C5 C4 C1 111.0(7) . . ?
C5 C4 C3 105.4(4) . . ?
C5 C4 C2A 105.6(6) . . ?
C1 C4 C3 105.4(7) . . ?
C2 C4 C5 112.2(5) . . ?
C2 C4 C1 112.2(8) . . ?
C2 C4 C3 110.3(7) . . ?
C3A C4 C5 112.4(6) . . ?
C3A C4 C2A 104.7(9) . . ?
C1A C4 C5 116.5(10) . . ?
C1A C4 C3A 112.1(11) . . ?
C1A C4 C2A 104.3(9) . . ?
C14 C17 C20 108.3(11) . . ?
C14 C17 C19 109.2(7) . . ?
C14 C17 C18A 107.1(6) . . ?
C14 C17 C19A 111.2(5) . . ?
C18 C17 C14 112.2(9) . . ?
C18 C17 C20 119(2) . . ?
C18 C17 C19 111.1(12) . . ?
C19 C17 C20 95.6(13) . . ?
C20A C17 C14 114.2(9) . . ?
C20A C17 C18A 105.6(12) . . ?
C20A C17 C19A 116.0(10) . . ?
C19A C17 C18A 101.2(9) . . ?
Cl6 C49 Cl4 111.1(3) . . ?
Cl6 C49 Cl5 110.2(3) . . ?
Cl6 C49 H49 108.3 . . ?
Cl4 C49 Cl5 110.4(3) . . ?
Cl4 C49 H49 108.3 . . ?
Cl5 C49 H49 108.3 . . ?
Cl2 C48 Cl3 109.3(3) . . ?
Cl2 C48 Cl1 107.5(3) . . ?
Cl2 C48 H48 109.0 . . ?
Cl3 C48 Cl1 113.0(3) . . ?
Cl3 C48 H48 109.0 . . ?
Cl1 C48 H48 109.0 . . ?
C4 C1 H1A 109.5 . . ?
C4 C1 H1B 109.5 . . ?
C4 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C4 C2 H2A 109.5 . . ?
C4 C2 H2B 109.5 . . ?
C4 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C4 C3 H3A 109.5 . . ?
C4 C3 H3B 109.5 . . ?
C4 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C4 C3A H3AA 109.5 . . ?
C4 C3A H3AB 109.5 . . ?
C4 C3A H3AC 109.5 . . ?
H3AA C3A H3AB 109.5 . . ?
H3AA C3A H3AC 109.5 . . ?
H3AB C3A H3AC 109.5 . . ?
C4 C1A H1AA 109.5 . . ?
C4 C1A H1AB 109.5 . . ?
C4 C1A H1AC 109.5 . . ?
H1AA C1A H1AB 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?
C4 C2A H2AA 109.5 . . ?
C4 C2A H2AB 109.5 . . ?
C4 C2A H2AC 109.5 . . ?
H2AA C2A H2AB 109.5 . . ?
H2AA C2A H2AC 109.5 . . ?
H2AB C2A H2AC 109.5 . . ?
C17 C20A H20D 109.5 . . ?
C17 C20A H20E 109.5 . . ?
C17 C20A H20F 109.5 . . ?
H20D C20A H20E 109.5 . . ?
H20D C20A H20F 109.5 . . ?
H20E C20A H20F 109.5 . . ?
C17 C18A H18D 109.5 . . ?
C17 C18A H18E 109.5 . . ?
C17 C18A H18F 109.5 . . ?
H18D C18A H18E 109.5 . . ?
H18D C18A H18F 109.5 . . ?
H18E C18A H18F 109.5 . . ?
C17 C19A H19D 109.5 . . ?
C17 C19A H19E 109.5 . . ?
C17 C19A H19F 109.5 . . ?
H19D C19A H19E 109.5 . . ?
H19D C19A H19F 109.5 . . ?
H19E C19A H19F 109.5 . . ?

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
N4 C35 C34 N3 -2.4(5) . . . . ?
N4 C35 C34 C43 179.0(3) . . . . ?
N4 C35 C36 C41 177.9(3) . . . . ?
N4 C35 C36 C37 -1.1(5) . . . . ?
N4 C29 C30 N3 -1.3(5) . . . . ?
N4 C29 C30 C31 178.6(3) . . . . ?
N4 C29 C28 C27 -178.4(3) . . . . ?
N3 C34 C43 C42 -175.5(3) . . . . ?
N3 C34 C43 C44 4.1(5) . . . . ?
N1 C11 C16 C15 178.2(3) . . . . ?
N1 C11 C12 C38 -176.7(3) . . . . ?
N1 C8 C7 C6 -174.7(3) . . . . ?
N1 C8 C9 C10 174.9(4) . . . . ?
N1 C21 C26 C25 -179.0(3) . . . . ?
N1 C21 C22 C23 178.9(4) . . . . ?
N5 C41 C36 C35 -178.0(3) . . . . ?
N5 C41 C36 C37 1.1(5) . . . . ?
N5 C41 C42 N6 0.0(5) . . . . ?
N5 C41 C42 C43 -179.5(3) . . . . ?
C11 N1 C8 C7 51.7(5) . . . . ?
C11 N1 C8 C9 -125.6(4) . . . . ?
C11 N1 C21 C26 29.5(5) . . . . ?
C11 N1 C21 C22 -150.4(4) . . . . ?
C11 C16 C15 C14 -2.1(6) . . . . ?
C35 N4 C29 C30 0.2(5) . . . . ?
C35 N4 C29 C28 179.1(3) . . . . ?
C35 C34 C43 C42 3.2(5) . . . . ?
C35 C34 C43 C44 -177.2(3) . . . . ?
C35 C36 C37 C39 179.0(3) . . . . ?
C34 N3 C30 C29 0.4(5) . . . . ?
C34 N3 C30 C31 -179.5(3) . . . . ?
C34 C35 C36 C41 -2.4(5) . . . . ?
C34 C35 C36 C37 178.6(3) . . . . ?
C34 C43 C42 N6 177.9(3) . . . . ?
C34 C43 C42 C41 -2.6(5) . . . . ?
C34 C43 C44 C45 -178.3(4) . . . . ?
C16 C11 C12 C38 1.4(5) . . . . ?
C16 C15 C14 C38 2.4(6) . . . . ?
C16 C15 C14 C17 -178.2(4) . . . . ?
C41 N5 C40 C39 -0.7(6) . . . . ?
C41 C36 C37 C39 -0.1(5) . . . . ?
C25 C24 C23 C22 0.2(6) . . . . ?
C27 C32 C31 C30 1.4(6) . . . . ?
C27 C24 C23 C22 177.7(4) . . . . ?
C36 C35 C34 N3 177.9(3) . . . . ?
C36 C35 C34 C43 -0.7(5) . . . . ?
C36 C41 C42 N6 179.0(3) . . . . ?
C36 C41 C42 C43 -0.5(5) . . . . ?
C36 C37 C39 C40 -1.1(6) . . . . ?
C32 C27 C24 C25 -128.2(4) . . . . ?
C32 C27 C24 C23 54.3(5) . . . . ?
C32 C27 C28 C29 0.2(5) . . . . ?
C32 C31 C30 N3 179.2(3) . . . . ?
C32 C31 C30 C29 -0.7(6) . . . . ?
C8 N1 C11 C16 -150.6(3) . . . . ?
C8 N1 C11 C12 27.4(5) . . . . ?
C8 N1 C21 C26 -147.1(4) . . . . ?
C8 N1 C21 C22 32.9(5) . . . . ?
C8 C9 C10 C5 -0.4(7) . . . . ?
C43 C44 C45 C46 0.3(6) . . . . ?
C42 N6 C46 C45 1.3(7) . . . . ?
C42 C41 C36 C35 3.0(5) . . . . ?
C42 C41 C36 C37 -177.9(3) . . . . ?
C42 C43 C44 C45 1.3(6) . . . . ?
C15 C14 C17 C20 40.4(13) . . . . ?
C15 C14 C17 C18 -93.0(18) . . . . ?
C15 C14 C17 C19 143.3(11) . . . . ?
C15 C14 C17 C20A 52.3(13) . . . . ?
C15 C14 C17 C18A -64.2(7) . . . . ?
C15 C14 C17 C19A -174.0(12) . . . . ?
C21 N1 C11 C16 32.7(5) . . . . ?
C21 N1 C11 C12 -149.3(3) . . . . ?
C21 N1 C8 C7 -131.5(4) . . . . ?
C21 N1 C8 C9 51.2(5) . . . . ?
C21 C22 C23 C24 0.5(6) . . . . ?
C29 N4 C35 C34 1.5(5) . . . . ?
C29 N4 C35 C36 -178.8(3) . . . . ?
C26 C25 C24 C27 -177.8(3) . . . . ?
C26 C25 C24 C23 -0.3(6) . . . . ?
C26 C21 C22 C23 -1.0(6) . . . . ?
C38 C14 C17 C20 -140.3(13) . . . . ?
C38 C14 C17 C18 86.3(18) . . . . ?
C38 C14 C17 C19 -37.4(11) . . . . ?
C38 C14 C17 C20A -128.3(13) . . . . ?
C38 C14 C17 C18A 115.1(7) . . . . ?
C38 C14 C17 C19A 5.3(13) . . . . ?
C12 C11 C16 C15 0.1(5) . . . . ?
C12 C38 C14 C15 -0.8(6) . . . . ?
C12 C38 C14 C17 179.8(4) . . . . ?
C22 C21 C26 C25 1.0(5) . . . . ?
C24 C25 C26 C21 -0.3(5) . . . . ?
C24 C27 C32 C31 178.2(4) . . . . ?
C24 C27 C32 C33 0.6(6) . . . . ?
C24 C27 C28 C29 -179.2(3) . . . . ?
C5 C6 C7 C8 -0.2(6) . . . . ?
C6 C5 C10 C9 2.9(7) . . . . ?
C6 C5 C4 C1 -29.8(9) . . . . ?
C6 C5 C4 C2 -156.1(8) . . . . ?
C6 C5 C4 C3 83.8(7) . . . . ?
C6 C5 C4 C3A 126.9(9) . . . . ?
C6 C5 C4 C1A -4.4(10) . . . . ?
C6 C5 C4 C2A -119.6(8) . . . . ?
C30 N3 C34 C35 1.3(5) . . . . ?
C30 N3 C34 C43 180.0(3) . . . . ?
C30 C29 C28 C27 0.5(5) . . . . ?
C28 C27 C32 C31 -1.2(6) . . . . ?
C28 C27 C32 C33 -178.8(4) . . . . ?
C28 C27 C24 C25 51.2(5) . . . . ?
C28 C27 C24 C23 -126.3(4) . . . . ?
C28 C29 C30 N3 179.8(3) . . . . ?
C28 C29 C30 C31 -0.3(5) . . . . ?
C7 C8 C9 C10 -2.5(6) . . . . ?
C14 C38 C12 C11 -1.0(6) . . . . ?
C9 C8 C7 C6 2.8(6) . . . . ?
C37 C39 C40 N5 1.6(7) . . . . ?
C10 C5 C6 C7 -2.6(6) . . . . ?
C10 C5 C4 C1 152.2(8) . . . . ?
C10 C5 C4 C2 25.8(9) . . . . ?
C10 C5 C4 C3 -94.3(7) . . . . ?
C10 C5 C4 C3A -51.2(10) . . . . ?
C10 C5 C4 C1A 177.5(9) . . . . ?
C10 C5 C4 C2A 62.3(8) . . . . ?
C44 C43 C42 N6 -1.7(6) . . . . ?
C44 C43 C42 C41 177.8(3) . . . . ?
C44 C45 C46 N6 -1.6(7) . . . . ?
C33 C32 C31 C30 179.1(4) . . . . ?
C46 N6 C42 C41 -179.1(4) . . . . ?
C46 N6 C42 C43 0.4(6) . . . . ?
C40 N5 C41 C36 -0.7(6) . . . . ?
C40 N5 C41 C42 178.3(4) . . . . ?
C4 C5 C6 C7 179.2(4) . . . . ?
C4 C5 C10 C9 -178.9(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
