# Electronic Supplementary Material (ESI) for RSC Advances.
# 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 
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data_NN2-DPP
_audit_block_doi                 10.5517/ccdc.csd.cc221nc5
_database_code_depnum_ccdc_archive 'CCDC 1908216'
loop_
_audit_author_name
_audit_author_address
'Dieter Schollmeyer'
;University of Mainz Institut of Organic Chemistry
Germany
;
_audit_update_record             
;
2019-04-05 deposited with the CCDC.	2024-02-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        
3,6-Bis(5-(4,4,5,5-tetramethyl-4,5-dihydro-3oxid-1-oxyl-1-H-imidazol-2-yl)-thiophene-2yl)-2,5-dihexyl-2,5-dihydropyrrolo[3,4-c]pyrrole-1,4-dione
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H54 N6 O6 S2, C H2 Cl2'
_chemical_formula_sum            'C41 H56 Cl2 N6 O6 S2'
_chemical_formula_weight         863.93

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'
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'
S S 0.3331 0.5567 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.4729(10)
_cell_length_b                   16.121(2)
_cell_length_c                   19.743(3)
_cell_angle_alpha                67.095(10)
_cell_angle_beta                 88.242(11)
_cell_angle_gamma                84.135(11)
_cell_volume                     2179.4(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    11587
_cell_measurement_theta_min      2.99
_cell_measurement_theta_max      62.22

_exptl_crystal_description       needle
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.317
_exptl_crystal_F_000             916
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    2.662
_shelx_estimated_absorpt_T_min   0.646
_shelx_estimated_absorpt_T_max   0.949
_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.7125
_exptl_absorpt_correction_T_max  0.9602
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 0 0 0.0905
-1 0 0 0.0905
0 0 1 0.0120
0 0 -1 0.0120
0 2 1 0.0100
0 -2 -1 0.0100

_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      193(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_type            STOE
_diffrn_detector_area_resol_mean 6.67
_diffrn_source                   'Incoatec microSource Cu'
_diffrn_radiation_monochromator  'X-ray mirror'
_diffrn_measurement_method       'rotation method'
_diffrn_measurement_details      
; 1130 frames, detector distance = 40 mm  
;
_diffrn_reflns_number            24811
_diffrn_reflns_av_unetI/netI     0.2738
_diffrn_reflns_av_R_equivalents  0.1830
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.429
_diffrn_reflns_theta_max         68.141
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.936
_diffrn_measured_fraction_theta_full 0.945
_diffrn_reflns_Laue_measured_fraction_max 0.936
_diffrn_reflns_Laue_measured_fraction_full 0.945
_diffrn_reflns_point_group_measured_fraction_max 0.936
_diffrn_reflns_point_group_measured_fraction_full 0.945
_reflns_number_total             7446
_reflns_number_gt                1621
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'STOE X-AREA'
_computing_cell_refinement       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_structure_solution    SHELXT-2014
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7446
_refine_ls_number_parameters     550
_refine_ls_number_restraints     42
_refine_ls_R_factor_all          0.3430
_refine_ls_R_factor_gt           0.1407
_refine_ls_wR_factor_ref         0.4395
_refine_ls_wR_factor_gt          0.3299
_refine_ls_goodness_of_fit_ref   0.883
_refine_ls_restrained_S_all      0.881
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
C1A C 0.6208(19) 0.3949(11) 0.5581(10) 0.074(4) Uani 1 1 d . . . . .
C2A C 0.5385(18) 0.4652(9) 0.4907(10) 0.064(4) Uani 1 1 d . . . . .
C3A C 0.5137(18) 0.4817(11) 0.4182(10) 0.074(4) Uani 1 1 d . . . . .
N4A N 0.4175(15) 0.5673(8) 0.3864(8) 0.077(4) Uani 1 1 d . . . . .
C5A C 0.5819(19) 0.4256(11) 0.3769(10) 0.081(5) Uani 1 1 d . . . . .
C6A C 0.6721(19) 0.3386(10) 0.4113(9) 0.075(4) Uani 1 1 d . . . . .
H6A H 0.6910 0.3093 0.4629 0.090 Uiso 1 1 calc R U . . .
C7A C 0.7321(19) 0.2989(11) 0.3604(9) 0.072(4) Uani 1 1 d . . . . .
H7A H 0.7927 0.2398 0.3741 0.086 Uiso 1 1 calc R U . . .
C8A C 0.6921(16) 0.3556(10) 0.2905(10) 0.067(4) Uani 1 1 d . . . . .
S9A S 0.5823(5) 0.4605(3) 0.2842(3) 0.0794(13) Uani 1 1 d . . . . .
C10A C 0.729(2) 0.3426(12) 0.2237(11) 0.076(4) Uani 1 1 d . . . . .
N11A N 0.8235(16) 0.2699(9) 0.2182(8) 0.072(3) Uani 1 1 d . . . . .
C12A C 0.8577(17) 0.2810(10) 0.1412(9) 0.067(4) Uani 1 1 d . . . . .
C13A C 0.713(2) 0.3591(10) 0.0978(10) 0.077(4) Uani 1 1 d . . . . .
N14A N 0.6838(17) 0.3986(10) 0.1567(9) 0.082(4) Uani 1 1 d . . . . .
C15A C 0.830(3) 0.1912(11) 0.1308(11) 0.117(7) Uani 1 1 d . . . . .
H15A H 0.7025 0.1803 0.1375 0.175 Uiso 1 1 calc R U . . .
H15B H 0.9027 0.1404 0.1672 0.175 Uiso 1 1 calc R U . . .
H15C H 0.8666 0.1970 0.0812 0.175 Uiso 1 1 calc R U . . .
C16A C 1.058(2) 0.3001(12) 0.1229(10) 0.102(6) Uani 1 1 d . . . . .
H16A H 1.0805 0.3099 0.0713 0.154 Uiso 1 1 calc R U . . .
H16B H 1.1371 0.2481 0.1547 0.154 Uiso 1 1 calc R U . . .
H16C H 1.0808 0.3542 0.1311 0.154 Uiso 1 1 calc R U . . .
C17A C 0.531(2) 0.3305(11) 0.0889(10) 0.106(6) Uani 1 1 d . . . . .
H17A H 0.4439 0.3841 0.0691 0.159 Uiso 1 1 calc R U . . .
H17B H 0.4901 0.2896 0.1368 0.159 Uiso 1 1 calc R U . . .
H17C H 0.5412 0.2992 0.0549 0.159 Uiso 1 1 calc R U . . .
C18A C 0.772(2) 0.4282(11) 0.0251(10) 0.111(6) Uani 1 1 d . . . . .
H18A H 0.8255 0.3968 -0.0054 0.167 Uiso 1 1 calc R U . . .
H18B H 0.8604 0.4634 0.0343 0.167 Uiso 1 1 calc R U . . .
H18C H 0.6670 0.4689 -0.0006 0.167 Uiso 1 1 calc R U . . .
O19A O 0.8931(14) 0.2003(7) 0.2722(6) 0.084(3) Uani 1 1 d . . . . .
O20A O 0.5980(15) 0.4791(8) 0.1403(6) 0.100(4) Uani 1 1 d . . . . .
O21A O 0.7067(13) 0.3195(7) 0.5766(6) 0.084(3) Uani 1 1 d . . . . .
C22A C 0.3403(19) 0.6102(10) 0.3152(9) 0.075(4) Uani 1 1 d . . . . .
H22A H 0.2203 0.6400 0.3193 0.090 Uiso 1 1 calc R U . . .
H22B H 0.3220 0.5631 0.2963 0.090 Uiso 1 1 calc R U . . .
C23A C 0.4485(19) 0.6803(10) 0.2590(9) 0.081(5) Uani 1 1 d . . . . .
H23A H 0.5752 0.6545 0.2610 0.097 Uiso 1 1 calc R U . . .
H23B H 0.4464 0.7337 0.2721 0.097 Uiso 1 1 calc R U . . .
C24A C 0.374(2) 0.7111(11) 0.1790(9) 0.091(5) Uani 1 1 d . . . . .
H24A H 0.3873 0.6586 0.1644 0.110 Uiso 1 1 calc R U . . .
H24B H 0.2446 0.7312 0.1783 0.110 Uiso 1 1 calc R U . . .
C25A C 0.468(3) 0.7862(12) 0.1239(9) 0.098(6) Uani 1 1 d . . . . .
H25A H 0.4437 0.8408 0.1355 0.117 Uiso 1 1 calc R U . . .
H25B H 0.5995 0.7688 0.1289 0.117 Uiso 1 1 calc R U . . .
C26A C 0.416(3) 0.8089(14) 0.0494(12) 0.131(8) Uani 1 1 d . . . . .
H26A H 0.2845 0.8259 0.0458 0.157 Uiso 1 1 calc R U . . .
H26B H 0.4372 0.7529 0.0397 0.157 Uiso 1 1 calc R U . . .
C27A C 0.501(3) 0.8815(16) -0.0114(13) 0.167(10) Uani 1 1 d . . . . .
H27A H 0.6318 0.8698 -0.0066 0.250 Uiso 1 1 calc R U . . .
H27B H 0.4626 0.9402 -0.0089 0.250 Uiso 1 1 calc R U . . .
H27C H 0.4629 0.8822 -0.0588 0.250 Uiso 1 1 calc R U . . .
C1B C -0.0751(18) 0.5610(10) 0.4075(10) 0.069(4) Uani 1 1 d . . . . .
C2B C 0.0072(18) 0.4859(9) 0.4709(8) 0.064(4) Uani 1 1 d . . . . .
C3B C 0.0920(18) 0.3980(9) 0.4936(10) 0.069(4) Uani 1 1 d . . . . .
N4B N 0.1302(14) 0.3701(8) 0.5662(7) 0.064(3) Uani 1 1 d . . . . .
C5B C 0.1328(17) 0.3462(9) 0.4473(9) 0.066(4) Uani 1 1 d . . . . .
C6B C 0.1452(18) 0.3851(11) 0.3709(9) 0.073(4) Uani 1 1 d . . . . .
H6B H 0.1219 0.4482 0.3430 0.088 Uiso 1 1 calc R U . . .
C7B C 0.1960(19) 0.3212(10) 0.3387(10) 0.078(4) Uani 1 1 d . . . . .
H7B H 0.2098 0.3355 0.2875 0.093 Uiso 1 1 calc R U . . .
C8B C 0.2219(17) 0.2359(9) 0.3926(8) 0.064(4) Uani 1 1 d . . . . .
S9B S 0.1794(5) 0.2311(2) 0.4788(2) 0.0718(12) Uani 1 1 d . . . . .
C10B C 0.2721(19) 0.1549(10) 0.3762(10) 0.069(4) Uani 1 1 d . . . . .
N11B N 0.3390(15) 0.1507(8) 0.3140(8) 0.068(3) Uani 1 1 d . . . . .
C12B C 0.3915(18) 0.0524(9) 0.3252(9) 0.069(4) Uani 1 1 d . . . . .
C13B C 0.2857(17) 0.0003(9) 0.3924(9) 0.068(4) Uani 1 1 d . . . . .
N14B N 0.2607(15) 0.0711(8) 0.4265(8) 0.066(3) Uani 1 1 d . . . . .
C15B C 0.355(2) 0.0407(10) 0.2540(9) 0.087(5) Uani 1 1 d . . . . .
H15D H 0.4347 0.0759 0.2154 0.130 Uiso 1 1 calc R U . . .
H15E H 0.2294 0.0622 0.2387 0.130 Uiso 1 1 calc R U . . .
H15F H 0.3772 -0.0234 0.2619 0.130 Uiso 1 1 calc R U . . .
C16B C 0.6007(17) 0.0397(10) 0.3388(9) 0.080(5) Uani 1 1 d . . . . .
H16D H 0.6594 0.0802 0.2951 0.120 Uiso 1 1 calc R U . . .
H16E H 0.6463 -0.0232 0.3488 0.120 Uiso 1 1 calc R U . . .
H16F H 0.6267 0.0542 0.3811 0.120 Uiso 1 1 calc R U . . .
C17B C 0.0911(19) -0.0122(10) 0.3724(9) 0.086(5) Uani 1 1 d . . . . .
H17D H 0.0302 0.0468 0.3416 0.129 Uiso 1 1 calc R U . . .
H17E H 0.0228 -0.0388 0.4176 0.129 Uiso 1 1 calc R U . . .
H17F H 0.0989 -0.0523 0.3456 0.129 Uiso 1 1 calc R U . . .
C18B C 0.3771(19) -0.0885(9) 0.4472(8) 0.078(4) Uani 1 1 d . . . . .
H18D H 0.3894 -0.1337 0.4250 0.117 Uiso 1 1 calc R U . . .
H18E H 0.3040 -0.1103 0.4916 0.117 Uiso 1 1 calc R U . . .
H18F H 0.4964 -0.0787 0.4601 0.117 Uiso 1 1 calc R U . . .
O19B O 0.3727(14) 0.2168(7) 0.2552(6) 0.081(3) Uani 1 1 d . . . . .
O20B O 0.2104(13) 0.0511(6) 0.4934(7) 0.081(3) Uani 1 1 d . . . . .
O21B O -0.0956(12) 0.5739(6) 0.3411(7) 0.078(3) Uani 1 1 d . . . . .
C22B C 0.2279(18) 0.2875(9) 0.6156(8) 0.068(4) Uani 1 1 d . . . . .
H22C H 0.3002 0.3020 0.6500 0.081 Uiso 1 1 calc R U . . .
H22D H 0.3127 0.2637 0.5864 0.081 Uiso 1 1 calc R U . . .
C23B C 0.112(2) 0.2145(10) 0.6595(9) 0.087(5) Uani 1 1 d . U . . .
H23C H 0.0827 0.1807 0.6295 0.105 Uiso 0.4 1 calc R U P A 1
H23D H -0.0018 0.2425 0.6716 0.105 Uiso 0.4 1 calc R U P A 1
H23E H -0.0149 0.2404 0.6508 0.105 Uiso 0.6 1 calc R U P B 2
H23F H 0.1283 0.1663 0.6399 0.105 Uiso 0.6 1 calc R U P B 2
C24B C 0.216(7) 0.141(3) 0.738(3) 0.097(13) Uani 0.4 1 d . U P C 1
H24C H 0.3291 0.1146 0.7249 0.117 Uiso 0.4 1 calc R U P C 1
H24D H 0.2488 0.1772 0.7663 0.117 Uiso 0.4 1 calc R U P C 1
C25B C 0.120(8) 0.068(3) 0.788(3) 0.115(13) Uani 0.4 1 d . U P C 1
H25C H 0.2079 0.0189 0.8194 0.138 Uiso 0.4 1 calc R U P C 1
H25D H 0.0522 0.0434 0.7588 0.138 Uiso 0.4 1 calc R U P C 1
C26B C -0.009(7) 0.100(4) 0.836(3) 0.105(13) Uani 0.4 1 d . U P C 1
H26C H -0.1141 0.1380 0.8068 0.126 Uiso 0.4 1 calc R U P C 1
H26D H 0.0515 0.1347 0.8583 0.126 Uiso 0.4 1 calc R U P C 1
C24C C 0.141(4) 0.175(2) 0.734(2) 0.084(8) Uani 0.6 1 d . U P C 2
H24E H 0.1362 0.2239 0.7527 0.101 Uiso 0.6 1 calc R U P C 2
H24F H 0.2660 0.1451 0.7425 0.101 Uiso 0.6 1 calc R U P C 2
C25C C 0.018(4) 0.1048(16) 0.7830(17) 0.067(6) Uani 0.6 1 d . U P C 2
H25E H 0.0125 0.0585 0.7620 0.080 Uiso 0.6 1 calc R U P C 2
H25F H -0.1046 0.1358 0.7798 0.080 Uiso 0.6 1 calc R U P C 2
C26C C 0.071(5) 0.055(2) 0.8664(17) 0.111(10) Uani 0.6 1 d . U P C 2
H26E H 0.1829 0.0143 0.8721 0.133 Uiso 0.6 1 calc R U P C 2
H26F H 0.0902 0.0993 0.8880 0.133 Uiso 0.6 1 calc R U P C 2
C27B C -0.077(3) 0.0024(12) 0.9033(11) 0.131(7) Uani 1 1 d . U . . .
H27D H -0.1611 0.0186 0.9362 0.197 Uiso 0.4 1 calc R U P C 1
H27E H -0.1363 -0.0316 0.8803 0.197 Uiso 0.4 1 calc R U P C 1
H27F H 0.0283 -0.0349 0.9315 0.197 Uiso 0.4 1 calc R U P C 1
H27G H -0.0479 -0.0297 0.9557 0.197 Uiso 0.6 1 calc R U P C 2
H27H H -0.1872 0.0432 0.8974 0.197 Uiso 0.6 1 calc R U P C 2
H27I H -0.0948 -0.0414 0.8816 0.197 Uiso 0.6 1 calc R U P C 2
C1L C -0.085(2) 0.6040(11) 0.1649(11) 0.123(7) Uani 1 1 d . . . . .
H1LA H -0.2001 0.5790 0.1642 0.147 Uiso 1 1 calc R U . . .
H1LB H -0.0833 0.6200 0.2084 0.147 Uiso 1 1 calc R U . . .
Cl1 Cl 0.1011(9) 0.5212(4) 0.1698(3) 0.147(2) Uani 1 1 d . . . . .
Cl2 Cl -0.0644(8) 0.7010(4) 0.0838(4) 0.148(2) Uani 1 1 d . . . . .


_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
C1A O21A 1.238(17) . ?
C1A N4A 1.457(19) 2_666 ?
C1A C2A 1.47(2) . ?
C2A C3A 1.36(2) . ?
C2A C2A 1.38(3) 2_666 ?
C3A N4A 1.402(18) . ?
C3A C5A 1.48(2) . ?
N4A C22A 1.414(18) . ?
N4A C1A 1.457(19) 2_666 ?
C5A C6A 1.406(19) . ?
C5A S9A 1.694(17) . ?
C6A C7A 1.426(19) . ?
C6A H6A 0.9500 . ?
C7A C8A 1.348(19) . ?
C7A H7A 0.9500 . ?
C8A C10A 1.43(2) . ?
C8A S9A 1.763(14) . ?
C10A N14A 1.309(19) . ?
C10A N11A 1.347(18) . ?
N11A O19A 1.284(14) . ?
N11A C12A 1.476(18) . ?
C12A C13A 1.558(19) . ?
C12A C16A 1.559(18) . ?
C12A C15A 1.57(2) . ?
C13A C17A 1.517(19) . ?
C13A C18A 1.52(2) . ?
C13A N14A 1.528(19) . ?
N14A O20A 1.310(15) . ?
C15A H15A 0.9800 . ?
C15A H15B 0.9800 . ?
C15A H15C 0.9800 . ?
C16A H16A 0.9800 . ?
C16A H16B 0.9800 . ?
C16A H16C 0.9800 . ?
C17A H17A 0.9800 . ?
C17A H17B 0.9800 . ?
C17A H17C 0.9800 . ?
C18A H18A 0.9800 . ?
C18A H18B 0.9800 . ?
C18A H18C 0.9800 . ?
C22A C23A 1.522(18) . ?
C22A H22A 0.9900 . ?
C22A H22B 0.9900 . ?
C23A C24A 1.56(2) . ?
C23A H23A 0.9900 . ?
C23A H23B 0.9900 . ?
C24A C25A 1.50(2) . ?
C24A H24A 0.9900 . ?
C24A H24B 0.9900 . ?
C25A C26A 1.43(2) . ?
C25A H25A 0.9900 . ?
C25A H25B 0.9900 . ?
C26A C27A 1.49(2) . ?
C26A H26A 0.9900 . ?
C26A H26B 0.9900 . ?
C27A H27A 0.9800 . ?
C27A H27B 0.9800 . ?
C27A H27C 0.9800 . ?
C1B O21B 1.258(17) . ?
C1B N4B 1.418(17) 2_566 ?
C1B C2B 1.46(2) . ?
C2B C2B 1.39(3) 2_566 ?
C2B C3B 1.397(18) . ?
C3B N4B 1.355(18) . ?
C3B C5B 1.47(2) . ?
N4B C1B 1.418(17) 2_566 ?
N4B C22B 1.446(16) . ?
C5B C6B 1.395(19) . ?
C5B S9B 1.712(13) . ?
C6B C7B 1.423(19) . ?
C6B H6B 0.9500 . ?
C7B C8B 1.371(18) . ?
C7B H7B 0.9500 . ?
C8B C10B 1.47(2) . ?
C8B S9B 1.694(16) . ?
C10B N11B 1.335(18) . ?
C10B N14B 1.338(17) . ?
N11B O19B 1.274(14) . ?
N11B C12B 1.523(16) . ?
C12B C13B 1.514(19) . ?
C12B C15B 1.526(19) . ?
C12B C16B 1.573(17) . ?
C13B C18B 1.526(18) . ?
C13B N14B 1.530(17) . ?
C13B C17B 1.571(17) . ?
N14B O20B 1.285(14) . ?
C15B H15D 0.9800 . ?
C15B H15E 0.9800 . ?
C15B H15F 0.9800 . ?
C16B H16D 0.9800 . ?
C16B H16E 0.9800 . ?
C16B H16F 0.9800 . ?
C17B H17D 0.9800 . ?
C17B H17E 0.9800 . ?
C17B H17F 0.9800 . ?
C18B H18D 0.9800 . ?
C18B H18E 0.9800 . ?
C18B H18F 0.9800 . ?
C22B C23B 1.500(17) . ?
C22B H22C 0.9900 . ?
C22B H22D 0.9900 . ?
C23B C24C 1.38(4) . ?
C23B C24B 1.69(5) . ?
C23B H23C 0.9900 . ?
C23B H23D 0.9900 . ?
C23B H23E 0.9900 . ?
C23B H23F 0.9900 . ?
C24B C25B 1.45(6) . ?
C24B H24C 0.9900 . ?
C24B H24D 0.9900 . ?
C25B C26B 1.52(7) . ?
C25B H25C 0.9900 . ?
C25B H25D 0.9900 . ?
C26B C27B 1.72(5) . ?
C26B H26C 0.9900 . ?
C26B H26D 0.9900 . ?
C24C C25C 1.54(4) . ?
C24C H24E 0.9900 . ?
C24C H24F 0.9900 . ?
C25C C26C 1.57(4) . ?
C25C H25E 0.9900 . ?
C25C H25F 0.9900 . ?
C26C C27B 1.46(4) . ?
C26C H26E 0.9900 . ?
C26C H26F 0.9900 . ?
C27B H27D 0.9800 . ?
C27B H27E 0.9800 . ?
C27B H27F 0.9800 . ?
C27B H27G 0.9800 . ?
C27B H27H 0.9800 . ?
C27B H27I 0.9800 . ?
C1L Cl2 1.766(17) . ?
C1L Cl1 1.803(18) . ?
C1L H1LA 0.9900 . ?
C1L H1LB 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
O21A C1A N4A 118.5(15) . 2_666 ?
O21A C1A C2A 137.8(16) . . ?
N4A C1A C2A 103.6(13) 2_666 . ?
C3A C2A C2A 113(2) . 2_666 ?
C3A C2A C1A 140.3(14) . . ?
C2A C2A C1A 107.0(19) 2_666 . ?
C2A C3A N4A 106.8(15) . . ?
C2A C3A C5A 128.7(15) . . ?
N4A C3A C5A 124.4(16) . . ?
C3A N4A C22A 128.6(15) . . ?
C3A N4A C1A 109.9(14) . 2_666 ?
C22A N4A C1A 120.9(13) . 2_666 ?
C6A C5A C3A 122.7(15) . . ?
C6A C5A S9A 111.7(13) . . ?
C3A C5A S9A 125.4(13) . . ?
C5A C6A C7A 112.9(15) . . ?
C5A C6A H6A 123.6 . . ?
C7A C6A H6A 123.6 . . ?
C8A C7A C6A 111.5(15) . . ?
C8A C7A H7A 124.3 . . ?
C6A C7A H7A 124.3 . . ?
C7A C8A C10A 129.4(15) . . ?
C7A C8A S9A 112.8(13) . . ?
C10A C8A S9A 117.8(13) . . ?
C5A S9A C8A 91.1(9) . . ?
N14A C10A N11A 106.7(16) . . ?
N14A C10A C8A 127.8(16) . . ?
N11A C10A C8A 125.5(17) . . ?
O19A N11A C10A 125.5(15) . . ?
O19A N11A C12A 121.4(13) . . ?
C10A N11A C12A 112.9(14) . . ?
N11A C12A C13A 102.6(12) . . ?
N11A C12A C16A 108.8(12) . . ?
C13A C12A C16A 116.0(13) . . ?
N11A C12A C15A 110.3(13) . . ?
C13A C12A C15A 111.4(12) . . ?
C16A C12A C15A 107.5(13) . . ?
C17A C13A C18A 110.1(14) . . ?
C17A C13A N14A 104.5(13) . . ?
C18A C13A N14A 112.2(14) . . ?
C17A C13A C12A 115.7(13) . . ?
C18A C13A C12A 116.4(13) . . ?
N14A C13A C12A 96.5(12) . . ?
C10A N14A O20A 124.0(15) . . ?
C10A N14A C13A 115.3(14) . . ?
O20A N14A C13A 120.1(14) . . ?
C12A C15A H15A 109.5 . . ?
C12A C15A H15B 109.5 . . ?
H15A C15A H15B 109.5 . . ?
C12A C15A H15C 109.5 . . ?
H15A C15A H15C 109.5 . . ?
H15B C15A H15C 109.5 . . ?
C12A C16A H16A 109.5 . . ?
C12A C16A H16B 109.5 . . ?
H16A C16A H16B 109.5 . . ?
C12A C16A H16C 109.5 . . ?
H16A C16A H16C 109.5 . . ?
H16B C16A H16C 109.5 . . ?
C13A C17A H17A 109.5 . . ?
C13A C17A H17B 109.5 . . ?
H17A C17A H17B 109.5 . . ?
C13A C17A H17C 109.5 . . ?
H17A C17A H17C 109.5 . . ?
H17B C17A H17C 109.5 . . ?
C13A C18A H18A 109.5 . . ?
C13A C18A H18B 109.5 . . ?
H18A C18A H18B 109.5 . . ?
C13A C18A H18C 109.5 . . ?
H18A C18A H18C 109.5 . . ?
H18B C18A H18C 109.5 . . ?
N4A C22A C23A 115.7(12) . . ?
N4A C22A H22A 108.4 . . ?
C23A C22A H22A 108.4 . . ?
N4A C22A H22B 108.4 . . ?
C23A C22A H22B 108.4 . . ?
H22A C22A H22B 107.4 . . ?
C22A C23A C24A 112.6(12) . . ?
C22A C23A H23A 109.1 . . ?
C24A C23A H23A 109.1 . . ?
C22A C23A H23B 109.1 . . ?
C24A C23A H23B 109.1 . . ?
H23A C23A H23B 107.8 . . ?
C25A C24A C23A 113.5(14) . . ?
C25A C24A H24A 108.9 . . ?
C23A C24A H24A 108.9 . . ?
C25A C24A H24B 108.9 . . ?
C23A C24A H24B 108.9 . . ?
H24A C24A H24B 107.7 . . ?
C26A C25A C24A 114.3(15) . . ?
C26A C25A H25A 108.7 . . ?
C24A C25A H25A 108.7 . . ?
C26A C25A H25B 108.7 . . ?
C24A C25A H25B 108.7 . . ?
H25A C25A H25B 107.6 . . ?
C25A C26A C27A 120.2(19) . . ?
C25A C26A H26A 107.3 . . ?
C27A C26A H26A 107.3 . . ?
C25A C26A H26B 107.3 . . ?
C27A C26A H26B 107.3 . . ?
H26A C26A H26B 106.9 . . ?
C26A C27A H27A 109.5 . . ?
C26A C27A H27B 109.5 . . ?
H27A C27A H27B 109.5 . . ?
C26A C27A H27C 109.5 . . ?
H27A C27A H27C 109.5 . . ?
H27B C27A H27C 109.5 . . ?
O21B C1B N4B 121.2(15) . 2_566 ?
O21B C1B C2B 133.7(14) . . ?
N4B C1B C2B 105.1(14) 2_566 . ?
C2B C2B C3B 110.7(17) 2_566 . ?
C2B C2B C1B 106.1(15) 2_566 . ?
C3B C2B C1B 143.2(14) . . ?
N4B C3B C2B 106.9(13) . . ?
N4B C3B C5B 126.7(13) . . ?
C2B C3B C5B 126.4(15) . . ?
C3B N4B C1B 111.1(13) . 2_566 ?
C3B N4B C22B 129.9(12) . . ?
C1B N4B C22B 118.7(13) 2_566 . ?
C6B C5B C3B 124.1(13) . . ?
C6B C5B S9B 110.5(12) . . ?
C3B C5B S9B 125.4(12) . . ?
C5B C6B C7B 113.6(15) . . ?
C5B C6B H6B 123.2 . . ?
C7B C6B H6B 123.2 . . ?
C8B C7B C6B 109.7(15) . . ?
C8B C7B H7B 125.1 . . ?
C6B C7B H7B 125.1 . . ?
C7B C8B C10B 122.5(15) . . ?
C7B C8B S9B 114.4(11) . . ?
C10B C8B S9B 123.0(12) . . ?
C8B S9B C5B 91.7(8) . . ?
N11B C10B N14B 109.6(14) . . ?
N11B C10B C8B 128.3(14) . . ?
N14B C10B C8B 122.1(16) . . ?
O19B N11B C10B 127.1(13) . . ?
O19B N11B C12B 122.8(13) . . ?
C10B N11B C12B 109.8(13) . . ?
C13B C12B N11B 103.2(12) . . ?
C13B C12B C15B 117.5(11) . . ?
N11B C12B C15B 108.8(12) . . ?
C13B C12B C16B 113.8(12) . . ?
N11B C12B C16B 103.7(10) . . ?
C15B C12B C16B 108.7(12) . . ?
C12B C13B C18B 117.4(12) . . ?
C12B C13B N14B 98.7(11) . . ?
C18B C13B N14B 110.4(12) . . ?
C12B C13B C17B 112.6(12) . . ?
C18B C13B C17B 110.9(11) . . ?
N14B C13B C17B 105.6(11) . . ?
O20B N14B C10B 125.6(13) . . ?
O20B N14B C13B 121.9(12) . . ?
C10B N14B C13B 111.8(13) . . ?
C12B C15B H15D 109.5 . . ?
C12B C15B H15E 109.5 . . ?
H15D C15B H15E 109.5 . . ?
C12B C15B H15F 109.5 . . ?
H15D C15B H15F 109.5 . . ?
H15E C15B H15F 109.5 . . ?
C12B C16B H16D 109.5 . . ?
C12B C16B H16E 109.5 . . ?
H16D C16B H16E 109.5 . . ?
C12B C16B H16F 109.5 . . ?
H16D C16B H16F 109.5 . . ?
H16E C16B H16F 109.5 . . ?
C13B C17B H17D 109.5 . . ?
C13B C17B H17E 109.5 . . ?
H17D C17B H17E 109.5 . . ?
C13B C17B H17F 109.5 . . ?
H17D C17B H17F 109.5 . . ?
H17E C17B H17F 109.5 . . ?
C13B C18B H18D 109.5 . . ?
C13B C18B H18E 109.5 . . ?
H18D C18B H18E 109.5 . . ?
C13B C18B H18F 109.5 . . ?
H18D C18B H18F 109.5 . . ?
H18E C18B H18F 109.5 . . ?
N4B C22B C23B 114.8(12) . . ?
N4B C22B H22C 108.6 . . ?
C23B C22B H22C 108.6 . . ?
N4B C22B H22D 108.6 . . ?
C23B C22B H22D 108.6 . . ?
H22C C22B H22D 107.5 . . ?
C24C C23B C22B 117.5(18) . . ?
C22B C23B C24B 112(2) . . ?
C22B C23B H23C 109.2 . . ?
C24B C23B H23C 109.2 . . ?
C22B C23B H23D 109.2 . . ?
C24B C23B H23D 109.2 . . ?
H23C C23B H23D 107.9 . . ?
C24C C23B H23E 107.9 . . ?
C22B C23B H23E 107.9 . . ?
C24C C23B H23F 107.9 . . ?
C22B C23B H23F 107.9 . . ?
H23E C23B H23F 107.2 . . ?
C25B C24B C23B 119(4) . . ?
C25B C24B H24C 107.6 . . ?
C23B C24B H24C 107.6 . . ?
C25B C24B H24D 107.6 . . ?
C23B C24B H24D 107.6 . . ?
H24C C24B H24D 107.0 . . ?
C24B C25B C26B 111(5) . . ?
C24B C25B H25C 109.4 . . ?
C26B C25B H25C 109.4 . . ?
C24B C25B H25D 109.4 . . ?
C26B C25B H25D 109.4 . . ?
H25C C25B H25D 108.0 . . ?
C25B C26B C27B 106(4) . . ?
C25B C26B H26C 110.6 . . ?
C27B C26B H26C 110.6 . . ?
C25B C26B H26D 110.6 . . ?
C27B C26B H26D 110.6 . . ?
H26C C26B H26D 108.7 . . ?
C23B C24C C25C 120(3) . . ?
C23B C24C H24E 107.3 . . ?
C25C C24C H24E 107.3 . . ?
C23B C24C H24F 107.3 . . ?
C25C C24C H24F 107.3 . . ?
H24E C24C H24F 106.9 . . ?
C24C C25C C26C 117(2) . . ?
C24C C25C H25E 108.0 . . ?
C26C C25C H25E 108.0 . . ?
C24C C25C H25F 108.0 . . ?
C26C C25C H25F 108.0 . . ?
H25E C25C H25F 107.2 . . ?
C27B C26C C25C 108(3) . . ?
C27B C26C H26E 110.2 . . ?
C25C C26C H26E 110.2 . . ?
C27B C26C H26F 110.2 . . ?
C25C C26C H26F 110.2 . . ?
H26E C26C H26F 108.5 . . ?
C26B C27B H27D 109.5 . . ?
C26B C27B H27E 109.5 . . ?
H27D C27B H27E 109.5 . . ?
C26B C27B H27F 109.5 . . ?
H27D C27B H27F 109.5 . . ?
H27E C27B H27F 109.5 . . ?
C26C C27B H27G 109.5 . . ?
C26C C27B H27H 109.5 . . ?
H27G C27B H27H 109.5 . . ?
C26C C27B H27I 109.5 . . ?
H27G C27B H27I 109.5 . . ?
H27H C27B H27I 109.5 . . ?
Cl2 C1L Cl1 108.4(11) . . ?
Cl2 C1L H1LA 110.0 . . ?
Cl1 C1L H1LA 110.0 . . ?
Cl2 C1L H1LB 110.0 . . ?
Cl1 C1L H1LB 110.0 . . ?
H1LA C1L H1LB 108.4 . . ?

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
O21A C1A C2A C3A 1(3) . . . . ?
N4A C1A C2A C3A -179.1(16) 2_666 . . . ?
O21A C1A C2A C2A -179.8(16) . . . 2_666 ?
N4A C1A C2A C2A -0.4(16) 2_666 . . 2_666 ?
C2A C2A C3A N4A 1.0(19) 2_666 . . . ?
C1A C2A C3A N4A 179.7(15) . . . . ?
C2A C2A C3A C5A 177.2(14) 2_666 . . . ?
C1A C2A C3A C5A -4(3) . . . . ?
C2A C3A N4A C22A -171.6(13) . . . . ?
C5A C3A N4A C22A 12(2) . . . . ?
C2A C3A N4A C1A -0.7(14) . . . 2_666 ?
C5A C3A N4A C1A -177.1(11) . . . 2_666 ?
C2A C3A C5A C6A 7(2) . . . . ?
N4A C3A C5A C6A -177.6(13) . . . . ?
C2A C3A C5A S9A -166.4(12) . . . . ?
N4A C3A C5A S9A 9.2(19) . . . . ?
C3A C5A C6A C7A -177.5(12) . . . . ?
S9A C5A C6A C7A -3.5(15) . . . . ?
C5A C6A C7A C8A 1.6(17) . . . . ?
C6A C7A C8A C10A 179.7(13) . . . . ?
C6A C7A C8A S9A 0.9(15) . . . . ?
C6A C5A S9A C8A 3.3(11) . . . . ?
C3A C5A S9A C8A 177.2(12) . . . . ?
C7A C8A S9A C5A -2.5(11) . . . . ?
C10A C8A S9A C5A 178.5(11) . . . . ?
C7A C8A C10A N14A 178.3(15) . . . . ?
S9A C8A C10A N14A -3(2) . . . . ?
C7A C8A C10A N11A -4(2) . . . . ?
S9A C8A C10A N11A 174.4(11) . . . . ?
N14A C10A N11A O19A 179.1(12) . . . . ?
C8A C10A N11A O19A 1(2) . . . . ?
N14A C10A N11A C12A 5.0(16) . . . . ?
C8A C10A N11A C12A -172.8(13) . . . . ?
O19A N11A C12A C13A 166.6(11) . . . . ?
C10A N11A C12A C13A -19.0(15) . . . . ?
O19A N11A C12A C16A -69.9(16) . . . . ?
C10A N11A C12A C16A 104.5(14) . . . . ?
O19A N11A C12A C15A 47.8(16) . . . . ?
C10A N11A C12A C15A -137.8(13) . . . . ?
N11A C12A C13A C17A -87.4(16) . . . . ?
C16A C12A C13A C17A 154.1(15) . . . . ?
C15A C12A C13A C17A 31(2) . . . . ?
N11A C12A C13A C18A 140.9(14) . . . . ?
C16A C12A C13A C18A 22(2) . . . . ?
C15A C12A C13A C18A -101.1(17) . . . . ?
N11A C12A C13A N14A 22.1(12) . . . . ?
C16A C12A C13A N14A -96.4(14) . . . . ?
C15A C12A C13A N14A 140.1(13) . . . . ?
N11A C10A N14A O20A -176.3(12) . . . . ?
C8A C10A N14A O20A 1(2) . . . . ?
N11A C10A N14A C13A 12.5(17) . . . . ?
C8A C10A N14A C13A -169.8(13) . . . . ?
C17A C13A N14A C10A 96.0(15) . . . . ?
C18A C13A N14A C10A -144.7(14) . . . . ?
C12A C13A N14A C10A -22.7(15) . . . . ?
C17A C13A N14A O20A -75.5(16) . . . . ?
C18A C13A N14A O20A 43.8(17) . . . . ?
C12A C13A N14A O20A 165.8(11) . . . . ?
C3A N4A C22A C23A -100.2(17) . . . . ?
C1A N4A C22A C23A 89.8(16) 2_666 . . . ?
N4A C22A C23A C24A 169.1(13) . . . . ?
C22A C23A C24A C25A 174.6(14) . . . . ?
C23A C24A C25A C26A 173.6(17) . . . . ?
C24A C25A C26A C27A -179.0(19) . . . . ?
O21B C1B C2B C2B 178.0(15) . . . 2_566 ?
N4B C1B C2B C2B 1.0(17) 2_566 . . 2_566 ?
O21B C1B C2B C3B -3(3) . . . . ?
N4B C1B C2B C3B -179.6(17) 2_566 . . . ?
C2B C2B C3B N4B 0.4(18) 2_566 . . . ?
C1B C2B C3B N4B -179.0(17) . . . . ?
C2B C2B C3B C5B -179.2(14) 2_566 . . . ?
C1B C2B C3B C5B 1(3) . . . . ?
C2B C3B N4B C1B -1.1(14) . . . 2_566 ?
C5B C3B N4B C1B 178.5(12) . . . 2_566 ?
C2B C3B N4B C22B -175.3(12) . . . . ?
C5B C3B N4B C22B 4(2) . . . . ?
N4B C3B C5B C6B -158.4(13) . . . . ?
C2B C3B C5B C6B 21(2) . . . . ?
N4B C3B C5B S9B 19.2(19) . . . . ?
C2B C3B C5B S9B -161.3(11) . . . . ?
C3B C5B C6B C7B 176.7(12) . . . . ?
S9B C5B C6B C7B -1.2(15) . . . . ?
C5B C6B C7B C8B -0.6(17) . . . . ?
C6B C7B C8B C10B 178.8(11) . . . . ?
C6B C7B C8B S9B 2.2(15) . . . . ?
C7B C8B S9B C5B -2.5(11) . . . . ?
C10B C8B S9B C5B -179.1(11) . . . . ?
C6B C5B S9B C8B 2.0(10) . . . . ?
C3B C5B S9B C8B -175.9(12) . . . . ?
C7B C8B C10B N11B 17(2) . . . . ?
S9B C8B C10B N11B -166.9(11) . . . . ?
C7B C8B C10B N14B -165.7(13) . . . . ?
S9B C8B C10B N14B 10.6(18) . . . . ?
N14B C10B N11B O19B -178.1(12) . . . . ?
C8B C10B N11B O19B 0(2) . . . . ?
N14B C10B N11B C12B -4.5(15) . . . . ?
C8B C10B N11B C12B 173.2(12) . . . . ?
O19B N11B C12B C13B -166.4(11) . . . . ?
C10B N11B C12B C13B 19.6(14) . . . . ?
O19B N11B C12B C15B -40.9(16) . . . . ?
C10B N11B C12B C15B 145.1(12) . . . . ?
O19B N11B C12B C16B 74.6(16) . . . . ?
C10B N11B C12B C16B -99.3(13) . . . . ?
N11B C12B C13B C18B -142.4(11) . . . . ?
C15B C12B C13B C18B 97.9(15) . . . . ?
C16B C12B C13B C18B -30.7(17) . . . . ?
N11B C12B C13B N14B -23.9(12) . . . . ?
C15B C12B C13B N14B -143.6(12) . . . . ?
C16B C12B C13B N14B 87.7(13) . . . . ?
N11B C12B C13B C17B 87.1(13) . . . . ?
C15B C12B C13B C17B -32.6(17) . . . . ?
C16B C12B C13B C17B -161.3(12) . . . . ?
N11B C10B N14B O20B 176.3(12) . . . . ?
C8B C10B N14B O20B -2(2) . . . . ?
N11B C10B N14B C13B -12.9(15) . . . . ?
C8B C10B N14B C13B 169.2(11) . . . . ?
C12B C13B N14B O20B -164.9(11) . . . . ?
C18B C13B N14B O20B -41.3(16) . . . . ?
C17B C13B N14B O20B 78.6(15) . . . . ?
C12B C13B N14B C10B 23.9(13) . . . . ?
C18B C13B N14B C10B 147.6(12) . . . . ?
C17B C13B N14B C10B -92.5(13) . . . . ?
C3B N4B C22B C23B -95.9(17) . . . . ?
C1B N4B C22B C23B 90.2(15) 2_566 . . . ?
N4B C22B C23B C24C -130(2) . . . . ?
N4B C22B C23B C24B -155(3) . . . . ?
C22B C23B C24B C25B 179(4) . . . . ?
C23B C24B C25B C26B -82(6) . . . . ?
C24B C25B C26B C27B -168(4) . . . . ?
C22B C23B C24C C25C 175(2) . . . . ?
C23B C24C C25C C26C 174(3) . . . . ?
C24C C25C C26C C27B 172(2) . . . . ?

_refine_diff_density_max         0.519
_refine_diff_density_min         -0.916
_refine_diff_density_rms         0.178

# start Validation Reply Form
_vrf_PLAT026_NN2-DPP             
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PROBLEM: Ratio Observed / Unique Reflections (too) Low ..        22% Check
RESPONSE: very weak diffracting material
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# end Validation Reply Form



