# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# 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. 
# 
#######################################################################

data_F1
_database_code_depnum_ccdc_archive 'CCDC 2284202'
loop_
_audit_author_name
_audit_author_address
'Benjamin Gelfand'
;University of Calgary
Canada
;
_audit_update_record             
;
2023-07-25 deposited with the CCDC.	2023-12-20 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT029_F1                  
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.977 Why?
RESPONSE: physical limitation of fixed chi goniometer
;
_vrf_PLAT260_F1                  
;
PROBLEM: Large Average Ueq of Residue Including    Cl1S_2      0.177 Check
RESPONSE: solvent disorder
;
_vrf_PLAT911_F1                  
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600        133 Report
RESPONSE: physical limitation of fixed chi goniometer
;
# Added during the CSD deposition process: Tuesday 25 July 2023 03:15 AM
# end Validation Reply Form

_audit_creation_date             2021-12-01
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.11.18 svn.ra9532c28 for OlexSys, GUI svn.r6429)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C47 H37 N3 O4, C H Cl3'
_chemical_formula_sum            'C48 H38 Cl3 N3 O4'
_chemical_formula_weight         827.16
_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'
O O 0.0492 0.0322 '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           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.1058(3)
_cell_length_b                   17.1587(4)
_cell_length_c                   20.0948(5)
_cell_angle_alpha                90
_cell_angle_beta                 106.5645(11)
_cell_angle_gamma                90
_cell_volume                     4000.86(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9453
_cell_measurement_temperature    173.0
_cell_measurement_theta_max      68.398
_cell_measurement_theta_min      2.294
_shelx_estimated_absorpt_T_max   0.732
_shelx_estimated_absorpt_T_min   0.391
_exptl_absorpt_coefficient_mu    2.479
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.5580
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0879 before and 0.0391 after correction.
The Ratio of minimum to maximum transmission is 0.7409.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.373
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1720
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0.00 0.00 -1.00 0.2070
0.00 0.00 1.00 0.2110
1.00 0.00 2.00 0.2340
-1.00 0.00 -2.00 0.2240
0.00 1.00 0.00 0.0840
0.00 -1.00 0.00 0.0810
2.00 0.00 1.00 0.2040
2.00 -2.00 1.00 0.1780
-2.00 0.00 -1.00 0.1990
-2.00 2.00 -1.00 0.1860
-1.00 0.00 1.00 0.0540
1.00 0.00 -1.00 0.0670
1.00 -1.00 -1.00 0.0710
-1.00 2.00 1.00 0.0860

_exptl_crystal_size_max          0.466
_exptl_crystal_size_mid          0.168
_exptl_crystal_size_min          0.134
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0295
_diffrn_reflns_av_unetI/netI     0.0235
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            33525
_diffrn_reflns_point_group_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.398
_diffrn_reflns_theta_min         3.450
_diffrn_ambient_temperature      173.0
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           0.64
_diffrn_source_power             0.0285952
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           44.68
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6097
_reflns_number_total             7181
_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 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.717
_refine_diff_density_min         -0.555
_refine_diff_density_rms         0.059
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     564
_refine_ls_number_reflns         7181
_refine_ls_number_restraints     138
_refine_ls_R_factor_all          0.0628
_refine_ls_R_factor_gt           0.0541
_refine_ls_restrained_S_all      1.059
_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)+(0.0856P)²+3.4965P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1513
_refine_ls_wR_factor_ref         0.1621
_refine_special_details          
'dichloromethane disordered over two sites in approximately 1:5 ratio'
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C1S_1-Cl1S_1 \\sim C1S_1-Cl2S_1 \\sim C1S_1-Cl3S_1
 C1S_2-Cl1S_2 \\sim C1S_2-Cl2S_2 \\sim C1S_2-Cl3S_2
 with sigma of 0.02
 Cl1S_1-Cl2S_1 \\sim Cl2S_1-Cl3S_1 \\sim Cl3S_1-Cl1S_1
 Cl1S_2-Cl2S_2 \\sim Cl2S_2-Cl3S_2 \\sim Cl3S_2-Cl1S_2
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
: within 2A with sigma of 0.03 and sigma for terminal atoms of 0.03 within 2A
4. Rigid body (RIGU) restrains
 Cl1S_1, Cl2S_1, Cl3S_1, C1S_1
 Cl1S_2, Cl2S_2, Cl3S_2, C1S_2
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
5. Others
 Sof(Cl1S)=Sof(Cl2S)=Sof(Cl3S)=Sof(C1S)=Sof(H1S)=1-FVAR(1)
 Sof(Cl1S)=Sof(Cl2S)=Sof(Cl3S)=Sof(C1S)=Sof(H1S)=FVAR(1)
6.a Ternary CH refined with riding coordinates:
 C28(H28), C33(H33), C1S(H1S), C1S(H1S)
6.b Secondary CH2 refined with riding coordinates:
 C27(H27A,H27B), C29(H29A,H29B), C32(H32A,H32B), C34(H34A,H34B)
6.c Aromatic/amide H refined with riding coordinates:
 N3(H3), C3(H3A), C4(H4), C7(H7), C8(H8), C13(H13), C17(H17), C38(H38),
 C39(H39), C40(H40), C41(H41), C44(H44), C45(H45), C46(H46), C47(H47)
6.d Idealised Me refined as rotating group:
 C26(H26A,H26B,H26C), C30(H30A,H30B,H30C), C31(H31A,H31B,H31C), C35(H35A,H35B,
 H35C)
;
_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
O1 O 0.30895(12) 0.02120(9) 0.27208(8) 0.0322(4) Uani 1 1 d . . . . .
O2 O 0.52516(13) 0.66592(9) 0.33682(9) 0.0357(4) Uani 1 1 d . . . . .
O3 O 0.89391(13) 0.60225(9) 0.45627(9) 0.0368(4) Uani 1 1 d . . . . .
O4 O 0.67670(13) -0.03425(9) 0.39936(10) 0.0461(5) Uani 1 1 d . . . . .
N1 N 0.49229(14) -0.00809(10) 0.33473(10) 0.0282(4) Uani 1 1 d . . . . .
N2 N 0.71012(15) 0.63562(10) 0.39667(9) 0.0278(4) Uani 1 1 d . . . . .
N3 N 0.90740(14) 0.30893(10) 0.45772(10) 0.0294(4) Uani 1 1 d . . . . .
H3 H 0.974589 0.326627 0.479160 0.035 Uiso 1 1 calc R U . . .
C1 C 0.40438(17) 0.04433(12) 0.30474(11) 0.0258(4) Uani 1 1 d . . . . .
C2 C 0.43104(17) 0.12835(12) 0.31393(11) 0.0257(4) Uani 1 1 d . . . . .
C3 C 0.34608(17) 0.18314(13) 0.28775(11) 0.0289(5) Uani 1 1 d . . . . .
H3A H 0.271733 0.166761 0.264818 0.035 Uiso 1 1 calc R U . . .
C4 C 0.37009(17) 0.26206(13) 0.29517(11) 0.0287(4) Uani 1 1 d . . . . .
H4 H 0.310823 0.297706 0.278350 0.034 Uiso 1 1 calc R U . . .
C5 C 0.48120(16) 0.28947(12) 0.32733(10) 0.0236(4) Uani 1 1 d . . . . .
C6 C 0.51005(16) 0.37260(12) 0.33341(10) 0.0236(4) Uani 1 1 d . . . . .
C7 C 0.42971(17) 0.43065(12) 0.30570(11) 0.0280(4) Uani 1 1 d . . . . .
H7 H 0.354703 0.416567 0.281800 0.034 Uiso 1 1 calc R U . . .
C8 C 0.45903(17) 0.50913(12) 0.31295(11) 0.0289(5) Uani 1 1 d . . . . .
H8 H 0.403972 0.546684 0.293346 0.035 Uiso 1 1 calc R U . . .
C9 C 0.56922(17) 0.53177(12) 0.34899(11) 0.0254(4) Uani 1 1 d . . . . .
C10 C 0.59724(17) 0.61577(12) 0.35925(11) 0.0276(4) Uani 1 1 d . . . . .
C11 C 0.79692(17) 0.58134(12) 0.42374(11) 0.0272(4) Uani 1 1 d . . . . .
C12 C 0.76780(17) 0.49775(12) 0.41223(10) 0.0248(4) Uani 1 1 d . . . . .
C13 C 0.85121(16) 0.44296(12) 0.43827(10) 0.0261(4) Uani 1 1 d . . . . .
H13 H 0.925882 0.458700 0.461193 0.031 Uiso 1 1 calc R U . . .
C14 C 0.82445(16) 0.36226(12) 0.43051(10) 0.0237(4) Uani 1 1 d . . . . .
C15 C 0.89411(16) 0.22426(12) 0.45427(11) 0.0259(4) Uani 1 1 d . . . . .
C16 C 0.76912(16) 0.20182(12) 0.41657(10) 0.0248(4) Uani 1 1 d . . . . .
C17 C 0.74121(17) 0.12258(12) 0.41048(11) 0.0274(4) Uani 1 1 d . . . . .
H17 H 0.797898 0.085768 0.429303 0.033 Uiso 1 1 calc R U . . .
C18 C 0.63067(17) 0.09820(12) 0.37690(11) 0.0261(4) Uani 1 1 d . . . . .
C19 C 0.60446(18) 0.01441(13) 0.37227(12) 0.0309(5) Uani 1 1 d . . . . .
C20 C 0.54324(16) 0.15349(12) 0.34866(10) 0.0232(4) Uani 1 1 d . . . . .
C21 C 0.56945(16) 0.23375(12) 0.35504(10) 0.0223(4) Uani 1 1 d . . . . .
C22 C 0.68498(16) 0.25740(12) 0.38952(10) 0.0221(4) Uani 1 1 d . . . . .
C23 C 0.71207(16) 0.33910(12) 0.39566(10) 0.0228(4) Uani 1 1 d . . . . .
C24 C 0.62559(16) 0.39529(12) 0.36795(10) 0.0227(4) Uani 1 1 d . . . . .
C25 C 0.65367(16) 0.47529(12) 0.37617(10) 0.0234(4) Uani 1 1 d . . . . .
C26 C 0.5282(3) -0.09364(17) 0.21466(16) 0.0529(7) Uani 1 1 d . . . . .
H26A H 0.508162 -0.115145 0.168658 0.079 Uiso 1 1 calc R U . . .
H26B H 0.603715 -0.111243 0.240121 0.079 Uiso 1 1 calc R U . . .
H26C H 0.527807 -0.037774 0.211941 0.079 Uiso 1 1 calc R U . . .
C27 C 0.4412(2) -0.12012(14) 0.25143(14) 0.0406(6) Uani 1 1 d . . . . .
H27A H 0.437293 -0.176583 0.250077 0.049 Uiso 1 1 calc R U . . .
H27B H 0.365847 -0.100380 0.226187 0.049 Uiso 1 1 calc R U . . .
C28 C 0.46863(18) -0.09354(12) 0.32704(13) 0.0330(5) Uani 1 1 d . . . . .
H28 H 0.540830 -0.119476 0.351694 0.040 Uiso 1 1 calc R U . . .
C29 C 0.3798(2) -0.11946(15) 0.36294(13) 0.0408(6) Uani 1 1 d . . . . .
H29A H 0.374557 -0.175868 0.361145 0.049 Uiso 1 1 calc R U . . .
H29B H 0.305135 -0.098809 0.337501 0.049 Uiso 1 1 calc R U . . .
C30 C 0.4070(3) -0.0935(2) 0.43850(16) 0.0587(8) Uani 1 1 d . . . . .
H30A H 0.404643 -0.037620 0.440522 0.088 Uiso 1 1 calc R U . . .
H30B H 0.482461 -0.111423 0.463665 0.088 Uiso 1 1 calc R U . . .
H30C H 0.351014 -0.115025 0.458854 0.088 Uiso 1 1 calc R U . . .
C31 C 0.8042(3) 0.7202(2) 0.29569(17) 0.0598(8) Uani 1 1 d . . . . .
H31A H 0.797453 0.748796 0.253671 0.090 Uiso 1 1 calc R U . . .
H31B H 0.777086 0.667873 0.284424 0.090 Uiso 1 1 calc R U . . .
H31C H 0.883399 0.718995 0.322982 0.090 Uiso 1 1 calc R U . . .
C32 C 0.7322(2) 0.75948(14) 0.33678(14) 0.0412(6) Uani 1 1 d . . . . .
H32A H 0.652219 0.759595 0.309027 0.049 Uiso 1 1 calc R U . . .
H32B H 0.756737 0.813309 0.345081 0.049 Uiso 1 1 calc R U . . .
C33 C 0.74052(19) 0.72061(12) 0.40629(12) 0.0342(5) Uani 1 1 d . . . . .
H33 H 0.821862 0.722961 0.433237 0.041 Uiso 1 1 calc R U . . .
C34 C 0.6738(2) 0.76276(14) 0.44888(13) 0.0433(6) Uani 1 1 d . . . . .
H34A H 0.699761 0.816447 0.455056 0.052 Uiso 1 1 calc R U . . .
H34B H 0.592830 0.763235 0.422907 0.052 Uiso 1 1 calc R U . . .
C35 C 0.6856(3) 0.7275(2) 0.51963(16) 0.0658(9) Uani 1 1 d . . . . .
H35A H 0.650958 0.676689 0.514116 0.099 Uiso 1 1 calc R U . . .
H35B H 0.647475 0.760263 0.544972 0.099 Uiso 1 1 calc R U . . .
H35C H 0.765703 0.723220 0.544662 0.099 Uiso 1 1 calc R U . . .
C36 C 0.97758(16) 0.18546(12) 0.41969(11) 0.0265(4) Uani 1 1 d . . . . .
C37 C 1.04670(17) 0.13059(12) 0.46432(11) 0.0288(5) Uani 1 1 d . . . . .
C38 C 1.12700(19) 0.08682(14) 0.44229(13) 0.0371(5) Uani 1 1 d . . . . .
H38 H 1.173468 0.050394 0.471592 0.045 Uiso 1 1 calc R U . . .
C39 C 1.1358(2) 0.09874(15) 0.37641(14) 0.0417(6) Uani 1 1 d . . . . .
H39 H 1.188541 0.069627 0.361006 0.050 Uiso 1 1 calc R U . . .
C40 C 1.0674(2) 0.15356(15) 0.33221(13) 0.0404(5) Uani 1 1 d . . . . .
H40 H 1.075611 0.161120 0.288032 0.048 Uiso 1 1 calc R U . . .
C41 C 0.98696(18) 0.19707(14) 0.35377(12) 0.0338(5) Uani 1 1 d . . . . .
H41 H 0.940432 0.233269 0.324222 0.041 Uiso 1 1 calc R U . . .
C42 C 0.93037(16) 0.18613(12) 0.52624(11) 0.0270(4) Uani 1 1 d . . . . .
C43 C 1.01666(17) 0.13040(12) 0.53011(11) 0.0293(5) Uani 1 1 d . . . . .
C44 C 1.05769(19) 0.08603(14) 0.58991(12) 0.0367(5) Uani 1 1 d . . . . .
H44 H 1.114955 0.048944 0.593006 0.044 Uiso 1 1 calc R U . . .
C45 C 1.0120(2) 0.09798(15) 0.64464(13) 0.0417(6) Uani 1 1 d . . . . .
H45 H 1.038259 0.068218 0.684727 0.050 Uiso 1 1 calc R U . . .
C46 C 0.9281(2) 0.15324(16) 0.64075(12) 0.0396(5) Uani 1 1 d . . . . .
H46 H 0.899424 0.160821 0.678570 0.048 Uiso 1 1 calc R U . . .
C47 C 0.88521(19) 0.19807(14) 0.58111(12) 0.0345(5) Uani 1 1 d . . . . .
H47 H 0.827825 0.234967 0.578406 0.041 Uiso 1 1 calc R U . . .
Cl1S_1 Cl 0.15787(10) 0.12394(9) 0.06049(6) 0.0772(4) Uani 0.837(3) 1 d D U P A
1
Cl2S_1 Cl 0.39927(9) 0.09169(6) 0.11693(5) 0.0601(3) Uani 0.837(3) 1 d D U P A
1
Cl3S_1 Cl 0.23911(14) -0.03541(7) 0.07852(6) 0.0819(4) Uani 0.837(3) 1 d D U P
A 1
C1S_1 C 0.2591(3) 0.0594(2) 0.11139(19) 0.0525(9) Uani 0.837(3) 1 d D U P A 1
H1S_1 H 0.249807 0.058939 0.158274 0.063 Uiso 0.837(3) 1 calc R U P A 1
Cl1S_2 Cl 0.1191(12) 0.1801(9) 0.0363(8) 0.174(5) Uani 0.163(3) 1 d D U P A 2
Cl2S_2 Cl 0.3148(15) 0.0832(8) 0.1025(7) 0.161(4) Uani 0.163(3) 1 d D U P A 2
Cl3S_2 Cl 0.1101(17) 0.0102(8) 0.0375(7) 0.210(6) Uani 0.163(3) 1 d D U P A 2
C1S_2 C 0.1645(19) 0.0951(10) 0.0869(15) 0.162(8) Uani 0.163(3) 1 d D U P A 2
H1S_2 H 0.142827 0.096671 0.130326 0.194 Uiso 0.163(3) 1 calc R 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
O1 C1 1.221(2) . ?
O2 C10 1.217(3) . ?
O3 C11 1.223(2) . ?
O4 C19 1.219(3) . ?
N1 C1 1.392(3) . ?
N1 C19 1.406(3) . ?
N1 C28 1.494(3) . ?
N2 C10 1.401(3) . ?
N2 C11 1.393(3) . ?
N2 C33 1.503(3) . ?
N3 H3 0.8600 . ?
N3 C14 1.353(3) . ?
N3 C15 1.461(3) . ?
C1 C2 1.477(3) . ?
C2 C3 1.382(3) . ?
C2 C20 1.406(3) . ?
C3 H3A 0.9300 . ?
C3 C4 1.384(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.397(3) . ?
C5 C6 1.465(3) . ?
C5 C21 1.423(3) . ?
C6 C7 1.393(3) . ?
C6 C24 1.427(3) . ?
C7 H7 0.9300 . ?
C7 C8 1.390(3) . ?
C8 H8 0.9300 . ?
C8 C9 1.380(3) . ?
C9 C10 1.482(3) . ?
C9 C25 1.402(3) . ?
C11 C12 1.479(3) . ?
C12 C13 1.370(3) . ?
C12 C25 1.418(3) . ?
C13 H13 0.9300 . ?
C13 C14 1.420(3) . ?
C14 C23 1.399(3) . ?
C15 C16 1.536(3) . ?
C15 C36 1.532(3) . ?
C15 C42 1.533(3) . ?
C16 C17 1.398(3) . ?
C16 C22 1.388(3) . ?
C17 H17 0.9300 . ?
C17 C18 1.381(3) . ?
C18 C19 1.470(3) . ?
C18 C20 1.414(3) . ?
C20 C21 1.411(3) . ?
C21 C22 1.431(3) . ?
C22 C23 1.437(3) . ?
C23 C24 1.415(3) . ?
C24 C25 1.412(3) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C26 C27 1.518(4) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 C28 1.529(3) . ?
C28 H28 0.9800 . ?
C28 C29 1.522(3) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 C30 1.526(4) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C31 C32 1.518(4) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 C33 1.525(3) . ?
C33 H33 0.9800 . ?
C33 C34 1.518(4) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C34 C35 1.514(4) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 C37 1.401(3) . ?
C36 C41 1.376(3) . ?
C37 C38 1.396(3) . ?
C37 C43 1.468(3) . ?
C38 H38 0.9300 . ?
C38 C39 1.374(4) . ?
C39 H39 0.9300 . ?
C39 C40 1.393(4) . ?
C40 H40 0.9300 . ?
C40 C41 1.391(3) . ?
C41 H41 0.9300 . ?
C42 C43 1.402(3) . ?
C42 C47 1.378(3) . ?
C43 C44 1.389(3) . ?
C44 H44 0.9300 . ?
C44 C45 1.380(4) . ?
C45 H45 0.9300 . ?
C45 C46 1.375(4) . ?
C46 H46 0.9300 . ?
C46 C47 1.394(3) . ?
C47 H47 0.9300 . ?
Cl1S_1 C1S_1 1.749(4) . ?
Cl2S_1 C1S_1 1.759(4) . ?
Cl3S_1 C1S_1 1.747(4) . ?
C1S_1 H1S_1 0.9800 . ?
Cl1S_2 C1S_2 1.774(16) . ?
Cl2S_2 C1S_2 1.768(16) . ?
Cl3S_2 C1S_2 1.780(16) . ?
C1S_2 H1S_2 0.9800 . ?

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
C1 N1 C19 123.83(17) . . ?
C1 N1 C28 119.28(16) . . ?
C19 N1 C28 116.89(17) . . ?
C10 N2 C33 118.07(17) . . ?
C11 N2 C10 123.96(17) . . ?
C11 N2 C33 117.94(16) . . ?
C14 N3 H3 116.8 . . ?
C14 N3 C15 126.46(16) . . ?
C15 N3 H3 116.8 . . ?
O1 C1 N1 120.80(19) . . ?
O1 C1 C2 121.60(19) . . ?
N1 C1 C2 117.61(17) . . ?
C3 C2 C1 120.26(18) . . ?
C3 C2 C20 119.27(19) . . ?
C20 C2 C1 120.47(18) . . ?
C2 C3 H3A 119.5 . . ?
C2 C3 C4 120.92(18) . . ?
C4 C3 H3A 119.5 . . ?
C3 C4 H4 119.2 . . ?
C3 C4 C5 121.61(19) . . ?
C5 C4 H4 119.2 . . ?
C4 C5 C6 122.78(18) . . ?
C4 C5 C21 118.10(18) . . ?
C21 C5 C6 119.13(17) . . ?
C7 C6 C5 122.70(18) . . ?
C7 C6 C24 118.38(18) . . ?
C24 C6 C5 118.91(18) . . ?
C6 C7 H7 119.2 . . ?
C8 C7 C6 121.52(18) . . ?
C8 C7 H7 119.2 . . ?
C7 C8 H8 119.7 . . ?
C9 C8 C7 120.50(19) . . ?
C9 C8 H8 119.7 . . ?
C8 C9 C10 119.71(18) . . ?
C8 C9 C25 119.90(19) . . ?
C25 C9 C10 120.38(18) . . ?
O2 C10 N2 120.90(19) . . ?
O2 C10 C9 121.66(19) . . ?
N2 C10 C9 117.44(17) . . ?
O3 C11 N2 120.97(19) . . ?
O3 C11 C12 121.16(19) . . ?
N2 C11 C12 117.87(17) . . ?
C13 C12 C11 119.27(18) . . ?
C13 C12 C25 120.88(19) . . ?
C25 C12 C11 119.82(18) . . ?
C12 C13 H13 119.8 . . ?
C12 C13 C14 120.46(18) . . ?
C14 C13 H13 119.8 . . ?
N3 C14 C13 119.68(17) . . ?
N3 C14 C23 120.92(18) . . ?
C23 C14 C13 119.40(18) . . ?
N3 C15 C16 110.63(16) . . ?
N3 C15 C36 112.06(17) . . ?
N3 C15 C42 112.43(17) . . ?
C36 C15 C16 110.59(16) . . ?
C36 C15 C42 101.18(16) . . ?
C42 C15 C16 109.59(16) . . ?
C17 C16 C15 117.82(17) . . ?
C22 C16 C15 122.05(18) . . ?
C22 C16 C17 120.13(18) . . ?
C16 C17 H17 119.5 . . ?
C18 C17 C16 120.92(19) . . ?
C18 C17 H17 119.5 . . ?
C17 C18 C19 119.28(19) . . ?
C17 C18 C20 120.20(19) . . ?
C20 C18 C19 120.50(18) . . ?
O4 C19 N1 120.8(2) . . ?
O4 C19 C18 121.82(19) . . ?
N1 C19 C18 117.42(18) . . ?
C2 C20 C18 119.99(19) . . ?
C2 C20 C21 120.32(18) . . ?
C21 C20 C18 119.69(18) . . ?
C5 C21 C22 121.32(18) . . ?
C20 C21 C5 119.73(17) . . ?
C20 C21 C22 118.95(18) . . ?
C16 C22 C21 120.10(18) . . ?
C16 C22 C23 120.84(17) . . ?
C21 C22 C23 119.06(18) . . ?
C14 C23 C22 119.07(18) . . ?
C14 C23 C24 120.54(18) . . ?
C24 C23 C22 120.38(17) . . ?
C23 C24 C6 121.20(18) . . ?
C25 C24 C6 119.46(18) . . ?
C25 C24 C23 119.32(17) . . ?
C9 C25 C12 120.49(18) . . ?
C9 C25 C24 120.13(18) . . ?
C24 C25 C12 119.39(18) . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C27 C26 H26A 109.5 . . ?
C27 C26 H26B 109.5 . . ?
C27 C26 H26C 109.5 . . ?
C26 C27 H27A 108.7 . . ?
C26 C27 H27B 108.7 . . ?
C26 C27 C28 114.2(2) . . ?
H27A C27 H27B 107.6 . . ?
C28 C27 H27A 108.7 . . ?
C28 C27 H27B 108.7 . . ?
N1 C28 C27 112.11(19) . . ?
N1 C28 H28 106.0 . . ?
N1 C28 C29 112.23(19) . . ?
C27 C28 H28 106.0 . . ?
C29 C28 C27 113.66(19) . . ?
C29 C28 H28 106.0 . . ?
C28 C29 H29A 108.8 . . ?
C28 C29 H29B 108.8 . . ?
C28 C29 C30 113.9(2) . . ?
H29A C29 H29B 107.7 . . ?
C30 C29 H29A 108.8 . . ?
C30 C29 H29B 108.8 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C32 C31 H31A 109.5 . . ?
C32 C31 H31B 109.5 . . ?
C32 C31 H31C 109.5 . . ?
C31 C32 H32A 108.8 . . ?
C31 C32 H32B 108.8 . . ?
C31 C32 C33 113.9(2) . . ?
H32A C32 H32B 107.7 . . ?
C33 C32 H32A 108.8 . . ?
C33 C32 H32B 108.8 . . ?
N2 C33 C32 110.89(19) . . ?
N2 C33 H33 106.4 . . ?
N2 C33 C34 112.63(19) . . ?
C32 C33 H33 106.4 . . ?
C34 C33 C32 113.7(2) . . ?
C34 C33 H33 106.4 . . ?
C33 C34 H34A 108.6 . . ?
C33 C34 H34B 108.6 . . ?
H34A C34 H34B 107.6 . . ?
C35 C34 C33 114.6(2) . . ?
C35 C34 H34A 108.6 . . ?
C35 C34 H34B 108.6 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C37 C36 C15 110.64(18) . . ?
C41 C36 C15 128.31(19) . . ?
C41 C36 C37 121.0(2) . . ?
C36 C37 C43 108.77(18) . . ?
C38 C37 C36 120.1(2) . . ?
C38 C37 C43 131.1(2) . . ?
C37 C38 H38 120.7 . . ?
C39 C38 C37 118.5(2) . . ?
C39 C38 H38 120.7 . . ?
C38 C39 H39 119.3 . . ?
C38 C39 C40 121.3(2) . . ?
C40 C39 H39 119.3 . . ?
C39 C40 H40 119.8 . . ?
C41 C40 C39 120.4(2) . . ?
C41 C40 H40 119.8 . . ?
C36 C41 C40 118.7(2) . . ?
C36 C41 H41 120.7 . . ?
C40 C41 H41 120.7 . . ?
C43 C42 C15 110.60(18) . . ?
C47 C42 C15 128.24(19) . . ?
C47 C42 C43 121.1(2) . . ?
C42 C43 C37 108.70(18) . . ?
C44 C43 C37 131.4(2) . . ?
C44 C43 C42 119.9(2) . . ?
C43 C44 H44 120.6 . . ?
C45 C44 C43 118.8(2) . . ?
C45 C44 H44 120.6 . . ?
C44 C45 H45 119.5 . . ?
C46 C45 C44 121.0(2) . . ?
C46 C45 H45 119.5 . . ?
C45 C46 H46 119.4 . . ?
C45 C46 C47 121.1(2) . . ?
C47 C46 H46 119.4 . . ?
C42 C47 C46 118.1(2) . . ?
C42 C47 H47 121.0 . . ?
C46 C47 H47 121.0 . . ?
Cl1S_1 C1S_1 Cl2S_1 109.9(2) . . ?
Cl1S_1 C1S_1 H1S_1 108.3 . . ?
Cl2S_1 C1S_1 H1S_1 108.3 . . ?
Cl3S_1 C1S_1 Cl1S_1 111.7(2) . . ?
Cl3S_1 C1S_1 Cl2S_1 110.1(2) . . ?
Cl3S_1 C1S_1 H1S_1 108.3 . . ?
Cl1S_2 C1S_2 Cl3S_2 110.4(15) . . ?
Cl1S_2 C1S_2 H1S_2 111.7 . . ?
Cl2S_2 C1S_2 Cl1S_2 109.3(15) . . ?
Cl2S_2 C1S_2 Cl3S_2 101.7(14) . . ?
Cl2S_2 C1S_2 H1S_2 111.7 . . ?
Cl3S_2 C1S_2 H1S_2 111.7 . . ?

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
O1 C1 C2 C3 2.6(3) . . . . ?
O1 C1 C2 C20 -176.66(19) . . . . ?
O3 C11 C12 C13 -0.3(3) . . . . ?
O3 C11 C12 C25 178.1(2) . . . . ?
N1 C1 C2 C3 -177.41(19) . . . . ?
N1 C1 C2 C20 3.3(3) . . . . ?
N1 C28 C29 C30 -51.8(3) . . . . ?
N2 C11 C12 C13 -179.92(19) . . . . ?
N2 C11 C12 C25 -1.6(3) . . . . ?
N2 C33 C34 C35 55.7(3) . . . . ?
N3 C14 C23 C22 0.6(3) . . . . ?
N3 C14 C23 C24 179.39(19) . . . . ?
N3 C15 C16 C17 -178.35(19) . . . . ?
N3 C15 C16 C22 1.1(3) . . . . ?
N3 C15 C36 C37 122.65(18) . . . . ?
N3 C15 C36 C41 -59.5(3) . . . . ?
N3 C15 C42 C43 -122.99(18) . . . . ?
N3 C15 C42 C47 60.4(3) . . . . ?
C1 N1 C19 O4 177.5(2) . . . . ?
C1 N1 C19 C18 -3.0(3) . . . . ?
C1 N1 C28 C27 64.8(3) . . . . ?
C1 N1 C28 C29 -64.5(3) . . . . ?
C1 C2 C3 C4 -179.2(2) . . . . ?
C1 C2 C20 C18 -1.9(3) . . . . ?
C1 C2 C20 C21 177.58(18) . . . . ?
C2 C3 C4 C5 2.0(3) . . . . ?
C2 C20 C21 C5 1.2(3) . . . . ?
C2 C20 C21 C22 -178.81(18) . . . . ?
C3 C2 C20 C18 178.81(19) . . . . ?
C3 C2 C20 C21 -1.7(3) . . . . ?
C3 C4 C5 C6 177.5(2) . . . . ?
C3 C4 C5 C21 -2.4(3) . . . . ?
C4 C5 C6 C7 -2.1(3) . . . . ?
C4 C5 C6 C24 179.16(19) . . . . ?
C4 C5 C21 C20 0.8(3) . . . . ?
C4 C5 C21 C22 -179.17(18) . . . . ?
C5 C6 C7 C8 179.2(2) . . . . ?
C5 C6 C24 C23 0.5(3) . . . . ?
C5 C6 C24 C25 -177.93(18) . . . . ?
C5 C21 C22 C16 179.46(18) . . . . ?
C5 C21 C22 C23 -0.5(3) . . . . ?
C6 C5 C21 C20 -179.09(18) . . . . ?
C6 C5 C21 C22 0.9(3) . . . . ?
C6 C7 C8 C9 -0.9(3) . . . . ?
C6 C24 C25 C9 -1.6(3) . . . . ?
C6 C24 C25 C12 178.23(18) . . . . ?
C7 C6 C24 C23 -178.34(19) . . . . ?
C7 C6 C24 C25 3.2(3) . . . . ?
C7 C8 C9 C10 -176.9(2) . . . . ?
C7 C8 C9 C25 2.6(3) . . . . ?
C8 C9 C10 O2 0.3(3) . . . . ?
C8 C9 C10 N2 179.53(19) . . . . ?
C8 C9 C25 C12 178.85(19) . . . . ?
C8 C9 C25 C24 -1.3(3) . . . . ?
C10 N2 C11 O3 -179.7(2) . . . . ?
C10 N2 C11 C12 0.0(3) . . . . ?
C10 N2 C33 C32 -64.7(3) . . . . ?
C10 N2 C33 C34 64.0(3) . . . . ?
C10 C9 C25 C12 -1.7(3) . . . . ?
C10 C9 C25 C24 178.17(18) . . . . ?
C11 N2 C10 O2 -179.9(2) . . . . ?
C11 N2 C10 C9 0.8(3) . . . . ?
C11 N2 C33 C32 113.4(2) . . . . ?
C11 N2 C33 C34 -117.9(2) . . . . ?
C11 C12 C13 C14 177.37(18) . . . . ?
C11 C12 C25 C9 2.5(3) . . . . ?
C11 C12 C25 C24 -177.40(18) . . . . ?
C12 C13 C14 N3 -178.74(19) . . . . ?
C12 C13 C14 C23 0.3(3) . . . . ?
C13 C12 C25 C9 -179.24(19) . . . . ?
C13 C12 C25 C24 0.9(3) . . . . ?
C13 C14 C23 C22 -178.47(18) . . . . ?
C13 C14 C23 C24 0.3(3) . . . . ?
C14 N3 C15 C16 -1.8(3) . . . . ?
C14 N3 C15 C36 122.2(2) . . . . ?
C14 N3 C15 C42 -124.7(2) . . . . ?
C14 C23 C24 C6 -178.81(18) . . . . ?
C14 C23 C24 C25 -0.4(3) . . . . ?
C15 N3 C14 C13 -180.0(2) . . . . ?
C15 N3 C14 C23 1.0(3) . . . . ?
C15 C16 C17 C18 -179.65(19) . . . . ?
C15 C16 C22 C21 -179.72(18) . . . . ?
C15 C16 C22 C23 0.2(3) . . . . ?
C15 C36 C37 C38 178.29(19) . . . . ?
C15 C36 C37 C43 -1.2(2) . . . . ?
C15 C36 C41 C40 -178.2(2) . . . . ?
C15 C42 C43 C37 2.8(2) . . . . ?
C15 C42 C43 C44 -176.70(19) . . . . ?
C15 C42 C47 C46 176.5(2) . . . . ?
C16 C15 C36 C37 -113.40(19) . . . . ?
C16 C15 C36 C41 64.5(3) . . . . ?
C16 C15 C42 C43 113.54(19) . . . . ?
C16 C15 C42 C47 -63.1(3) . . . . ?
C16 C17 C18 C19 -179.3(2) . . . . ?
C16 C17 C18 C20 -0.7(3) . . . . ?
C16 C22 C23 C14 -1.1(3) . . . . ?
C16 C22 C23 C24 -179.94(18) . . . . ?
C17 C16 C22 C21 -0.3(3) . . . . ?
C17 C16 C22 C23 179.66(19) . . . . ?
C17 C18 C19 O4 2.6(3) . . . . ?
C17 C18 C19 N1 -176.97(19) . . . . ?
C17 C18 C20 C2 179.40(19) . . . . ?
C17 C18 C20 C21 -0.1(3) . . . . ?
C18 C20 C21 C5 -179.29(18) . . . . ?
C18 C20 C21 C22 0.7(3) . . . . ?
C19 N1 C1 O1 179.2(2) . . . . ?
C19 N1 C1 C2 -0.8(3) . . . . ?
C19 N1 C28 C27 -114.9(2) . . . . ?
C19 N1 C28 C29 115.8(2) . . . . ?
C19 C18 C20 C2 -2.0(3) . . . . ?
C19 C18 C20 C21 178.51(19) . . . . ?
C20 C2 C3 C4 0.1(3) . . . . ?
C20 C18 C19 O4 -176.1(2) . . . . ?
C20 C18 C19 N1 4.4(3) . . . . ?
C20 C21 C22 C16 -0.5(3) . . . . ?
C20 C21 C22 C23 179.57(17) . . . . ?
C21 C5 C6 C7 177.83(19) . . . . ?
C21 C5 C6 C24 -1.0(3) . . . . ?
C21 C22 C23 C14 178.79(18) . . . . ?
C21 C22 C23 C24 0.0(3) . . . . ?
C22 C16 C17 C18 0.9(3) . . . . ?
C22 C23 C24 C6 0.0(3) . . . . ?
C22 C23 C24 C25 178.42(18) . . . . ?
C23 C24 C25 C9 179.91(18) . . . . ?
C23 C24 C25 C12 -0.2(3) . . . . ?
C24 C6 C7 C8 -2.0(3) . . . . ?
C25 C9 C10 O2 -179.2(2) . . . . ?
C25 C9 C10 N2 0.1(3) . . . . ?
C25 C12 C13 C14 -0.9(3) . . . . ?
C26 C27 C28 N1 50.5(3) . . . . ?
C26 C27 C28 C29 179.1(2) . . . . ?
C27 C28 C29 C30 179.7(2) . . . . ?
C28 N1 C1 O1 -0.4(3) . . . . ?
C28 N1 C1 C2 179.59(18) . . . . ?
C28 N1 C19 O4 -2.9(3) . . . . ?
C28 N1 C19 C18 176.67(19) . . . . ?
C31 C32 C33 N2 -55.1(3) . . . . ?
C31 C32 C33 C34 176.8(2) . . . . ?
C32 C33 C34 C35 -177.1(2) . . . . ?
C33 N2 C10 O2 -1.9(3) . . . . ?
C33 N2 C10 C9 178.80(18) . . . . ?
C33 N2 C11 O3 2.3(3) . . . . ?
C33 N2 C11 C12 -178.05(18) . . . . ?
C36 C15 C16 C17 56.9(2) . . . . ?
C36 C15 C16 C22 -123.6(2) . . . . ?
C36 C15 C42 C43 -3.3(2) . . . . ?
C36 C15 C42 C47 -179.9(2) . . . . ?
C36 C37 C38 C39 -0.2(3) . . . . ?
C36 C37 C43 C42 -1.0(2) . . . . ?
C36 C37 C43 C44 178.4(2) . . . . ?
C37 C36 C41 C40 -0.5(3) . . . . ?
C37 C38 C39 C40 0.5(4) . . . . ?
C37 C43 C44 C45 -179.3(2) . . . . ?
C38 C37 C43 C42 179.6(2) . . . . ?
C38 C37 C43 C44 -1.0(4) . . . . ?
C38 C39 C40 C41 -0.8(4) . . . . ?
C39 C40 C41 C36 0.8(3) . . . . ?
C41 C36 C37 C38 0.2(3) . . . . ?
C41 C36 C37 C43 -179.26(18) . . . . ?
C42 C15 C16 C17 -53.8(2) . . . . ?
C42 C15 C16 C22 125.7(2) . . . . ?
C42 C15 C36 C37 2.7(2) . . . . ?
C42 C15 C36 C41 -179.5(2) . . . . ?
C42 C43 C44 C45 0.0(3) . . . . ?
C43 C37 C38 C39 179.1(2) . . . . ?
C43 C42 C47 C46 0.2(3) . . . . ?
C43 C44 C45 C46 -0.6(4) . . . . ?
C44 C45 C46 C47 1.0(4) . . . . ?
C45 C46 C47 C42 -0.8(3) . . . . ?
C47 C42 C43 C37 179.64(19) . . . . ?
C47 C42 C43 C44 0.2(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
