#------------------------------------------------------------------------------
#$Date: 2024-07-05 18:07:39 +0300 (Fri, 05 Jul 2024) $
#$Revision: 292923 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/15/1571564.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1571564
loop_
_publ_author_name
'Jha, Shivangee'
'Mehra, Kundan Singh'
'Dey, Mandira'
'S, Sujesh'
'Ghosh, Debashree'
'Mondal, Pradip Kumar'
'Polentarutti, Maurizio'
'Sankar, Jeyaraman'
_publ_section_title
;
 A nine-ring fused terrylene diimide exhibits switching between red TADF
 and near-IR room temperature phosphorescence.
;
_journal_issue                   23
_journal_name_full               'Chemical science'
_journal_page_first              8974
_journal_page_last               8981
_journal_paper_doi               10.1039/d4sc01040j
_journal_volume                  15
_journal_year                    2024
_chemical_formula_sum            'C86 H56 Cl10 N2 O4 S2'
_chemical_formula_weight         1599.94
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-09-08 deposited with the CCDC.	2024-05-06 downloaded from the CCDC.
;
_cell_angle_alpha                110.00(3)
_cell_angle_beta                 101.00(3)
_cell_angle_gamma                106.00(3)
_cell_formula_units_Z            2
_cell_length_a                   16.800(3)
_cell_length_b                   18.200(4)
_cell_length_c                   18.900(4)
_cell_measurement_reflns_used    4920
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.5
_cell_measurement_theta_min      1.2
_cell_volume                     4953(3)
_computing_cell_refinement       'XDS (Kabsch, 2010)'
_computing_data_collection       'Elettra Synchrotron - XRD1 BL'
_computing_data_reduction        'XDS (Kabsch, 2010)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type
;
'Huber Kappa Goniometer, Pilatus 2M detector'
;
_diffrn_measurement_method       'Rotating crystal'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.700
_diffrn_reflns_av_R_equivalents  0.0858
_diffrn_reflns_av_unetI/netI     0.1021
_diffrn_reflns_Laue_measured_fraction_full 0.965
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            43605
_diffrn_reflns_point_group_measured_fraction_full 0.965
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        24.500
_diffrn_reflns_theta_max         24.500
_diffrn_reflns_theta_min         1.190
_exptl_absorpt_coefficient_mu    0.345
_exptl_crystal_density_diffrn    1.073
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1640
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.913
_refine_diff_density_min         -0.492
_refine_diff_density_rms         0.129
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.514
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     652
_refine_ls_number_reflns         16646
_refine_ls_number_restraints     862
_refine_ls_restrained_S_all      1.579
_refine_ls_R_factor_all          0.2818
_refine_ls_R_factor_gt           0.1993
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.5119
_refine_ls_wR_factor_ref         0.5644
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5557
_reflns_number_total             16646
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4sc01040j2.cif
_cod_data_source_block           X4ESxT-23May111304_a
_cod_depositor_comments          'Adding full bibliography for 1571564.cif.'
_cod_original_cell_volume        4953(2)
_cod_database_code               1571564
_shelx_shelxl_version_number     2018/3
_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.
;
_shelx_estimated_absorpt_t_min   0.966
_shelx_estimated_absorpt_t_max   0.993
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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
S001 S 0.97255(12) 0.29257(11) 0.47362(10) 0.1345(13) Uani 1 1 d G . . . .
S002 S 0.51422(11) 0.55188(10) 0.70070(8) 0.1360(14) Uani 1 1 d G . . . .
Cl1A Cl 0.80557(10) 0.49037(8) 0.14196(6) 0.1366(17) Uani 0.837(6) 1 d G . P A 1
Cl2A Cl 0.72664(11) 0.86015(8) 0.46975(8) 0.167(2) Uani 0.837(6) 1 d G . P A 1
Cl1B Cl 1.01915(9) 0.53905(10) 0.29231(9) 0.128(8) Uani 0.163(6) 1 d G . P A 2
Cl2B Cl 0.50078(10) 0.69167(10) 0.44253(9) 0.141(9) Uani 0.163(6) 1 d G . P A 2
H1A H 0.991930 0.479987 0.305771 0.169 Uiso 0.84 1 d G U P . .
H1B H 0.803606 0.538275 0.165020 0.169 Uiso 0.16 1 d G U P . .
H2B H 0.730332 0.827491 0.427795 0.169 Uiso 0.16 1 d G U P . .
H2A H 0.530064 0.688620 0.481746 0.169 Uiso 0.84 1 d G U P . .
Cl04 Cl 0.94282(14) 0.80928(13) -0.11920(10) 0.208(2) Uani 1 1 d G U . . .
Cl06 Cl 0.75296(14) 0.70725(13) -0.16902(9) 0.199(2) Uani 1 1 d G U . . .
Cl09 Cl 0.60270(14) 0.38981(12) 0.96484(8) 0.214(2) Uani 1 1 d G U . . .
Cl0A Cl 0.64051(13) 0.53993(11) 0.91609(7) 0.213(2) Uani 1 1 d G U . . .
Cl0B Cl 0.87274(14) 0.60474(13) -0.18170(8) 0.235(3) Uani 1 1 d G U . . .
Cl00 Cl 0.96653(12) 0.71070(11) -0.00521(9) 0.247(3) Uani 1 1 d G U . . .
Cl1 Cl 0.47271(13) 0.27616(11) 0.79743(9) 0.300(4) Uani 1 1 d G U . . .
N00K N 0.78748(12) 0.82838(10) 0.13611(9) 0.126(4) Uani 1 1 d G . . . .
O00M O 0.78841(11) 0.71898(10) 0.03756(8) 0.146(3) Uani 1 1 d G . . . .
O00N O 0.76768(13) 0.93578(9) 0.23308(10) 0.125(3) Uani 1 1 d G . . . .
N00O N 0.73762(11) 0.34362(9) 0.67984(8) 0.125(3) Uani 1 1 d G . . . .
C00P C 0.75414(7) 0.56253(7) 0.43103(6) 0.093(3) Uani 1 1 d G . . . .
C00Q C 0.69857(8) 0.56505(7) 0.48008(6) 0.132(5) Uani 1 1 d G . . . .
O00R O 0.82630(12) 0.27735(10) 0.62469(9) 0.187(5) Uani 1 1 d G . . . .
C00S C 0.72665(8) 0.67044(7) 0.39450(6) 0.115(4) Uani 1 1 d G . . . .
C00T C 0.75534(7) 0.60416(7) 0.38287(6) 0.105(4) Uani 1 1 d G . . . .
C00U C 0.65906(8) 0.62492(7) 0.48640(6) 0.123(4) Uani 1 1 d G . . . .
O00V O 0.64937(11) 0.41356(9) 0.73782(7) 0.160(4) Uani 1 1 d G . . . .
C00W C 0.81134(8) 0.51644(7) 0.43131(6) 0.104(4) Uani 1 1 d G . . . .
C00Y C 0.78764(11) 0.75175(9) 0.10733(8) 0.133(5) Uani 1 1 d G . . . .
C00Z C 0.69828(8) 0.53125(7) 0.53082(6) 0.142(6) Uani 1 1 d G . . . .
C010 C 0.80952(8) 0.46873(7) 0.48442(6) 0.106(3) Uani 1 1 d G . . . .
C011 C 0.64834(9) 0.53587(8) 0.58919(6) 0.128(5) Uani 1 1 d G . . . .
C012 C 0.75466(8) 0.47465(7) 0.53309(6) 0.111(4) Uani 1 1 d G . . . .
C013 C 0.66844(8) 0.67200(7) 0.44460(7) 0.127(4) Uani 1 1 d G . . . .
H013 H 0.636272 0.707855 0.447348 0.152 Uiso 1 1 calc R U . . .
C014 C 0.78078(10) 0.70737(9) 0.16072(7) 0.107(4) Uani 1 1 d G . . . .
C016 C 0.58656(9) 0.58271(8) 0.58165(7) 0.112(4) Uani 1 1 d G . . . .
C017 C 0.90531(9) 0.40635(9) 0.42721(8) 0.114(4) Uani 1 1 d G . . . .
C018 C 0.85732(8) 0.50623(7) 0.37647(7) 0.114(4) Uani 1 1 d G . . . .
C019 C 0.77376(9) 0.74122(8) 0.23622(7) 0.107(4) Uani 1 1 d G . . . .
C01A C 0.85563(9) 0.41522(8) 0.48066(7) 0.118(4) Uani 1 1 d G . . . .
C01B C 0.79283(10) 0.38029(8) 0.57881(7) 0.164(7) Uani 1 1 d G . . . .
C01C C 0.77050(9) 0.69971(7) 0.28484(7) 0.125(4) Uani 1 1 d G . . . .
C01D C 0.59070(9) 0.62276(8) 0.53018(7) 0.129(4) Uani 1 1 d G . . . .
C01E C 0.77191(12) 0.87029(9) 0.21638(9) 0.127(5) Uani 1 1 d G . . . .
C01F C 0.78962(8) 0.62037(7) 0.26510(6) 0.113(4) Uani 1 1 d G . . . .
C01G C 0.52941(10) 0.66494(10) 0.51948(8) 0.115(4) Uani 1 1 d G . . . .
C01H C 0.78910(13) 0.87729(10) 0.08669(9) 0.132(4) Uani 1 1 d DG U . . .
C01I C 0.75043(9) 0.43498(8) 0.58528(6) 0.127(5) Uani 1 1 d G . . . .
C01J C 1.04791(13) 0.26388(13) 0.42951(12) 0.137(3) Uani 1 1 d DG U . . .
C01K C 0.85555(8) 0.53889(7) 0.32318(6) 0.110(4) Uani 1 1 d G . . . .
H01K H 0.891075 0.532563 0.289682 0.132 Uiso 1 1 calc R U . . .
C01L C 0.74523(9) 0.72301(7) 0.35445(7) 0.109(4) Uani 1 1 d G . . . .
C01M C 0.53116(10) 0.59333(10) 0.63173(8) 0.106(4) Uani 1 1 d G . . . .
C01N C 0.47148(11) 0.67260(11) 0.56079(9) 0.139(5) Uani 1 1 d G . . . .
H01N H 0.431918 0.700310 0.555050 0.167 Uiso 1 1 calc R U . . .
C01O C 0.90944(9) 0.45170(9) 0.38150(8) 0.118(4) Uani 1 1 d G . . . .
C01P C 0.76385(11) 0.82123(8) 0.26183(8) 0.128(4) Uani 1 1 d G . . . .
C01Q C 0.70043(9) 0.44795(8) 0.63800(6) 0.135(5) Uani 1 1 d G . . . .
C01R C 0.96052(11) 0.35198(10) 0.41957(9) 0.120(4) Uani 1 1 d G . . . .
C01S C 0.79684(8) 0.58503(7) 0.31784(6) 0.109(4) Uani 1 1 d G . . . .
C01T C 0.78599(11) 0.32231(9) 0.62792(8) 0.144(6) Uani 1 1 d G . . . .
C01V C 0.79659(9) 0.59087(8) 0.18472(6) 0.132(5) Uani 1 1 d G . . . .
C01X C 0.79382(9) 0.63031(9) 0.13569(7) 0.157(6) Uani 1 1 d G . . . .
H01X H 0.800568 0.606419 0.085030 0.188 Uiso 1 1 calc R U . . .
C01Y C 0.84626(10) 0.37156(9) 0.52888(8) 0.142(5) Uani 1 1 d G . . . .
H01Y H 0.876873 0.334660 0.528134 0.170 Uiso 1 1 calc R U . . .
C01Z C 0.65029(9) 0.49933(8) 0.63836(6) 0.140(5) Uani 1 1 d G . . . .
H01Z H 0.617823 0.507393 0.674472 0.168 Uiso 1 1 calc R U . . .
C021 C 0.96905(9) 0.44735(10) 0.33185(8) 0.163(6) Uani 1 1 d G . . . .
C022 C 1.08606(15) 0.20392(14) 0.43377(13) 0.144(4) Uani 1 1 d DG U . . .
H022 H 1.068244 0.169719 0.460503 0.173 Uiso 1 1 calc R U . . .
C023 C 0.47991(11) 0.62806(11) 0.62038(9) 0.146(6) Uani 1 1 d G . . . .
C024 C 0.70486(10) 0.40207(9) 0.68787(7) 0.190(9) Uani 1 1 d G . . . .
C025 C 0.42426(12) 0.64064(12) 0.67093(10) 0.135(4) Uani 1 1 d DG U . . .
C026 C 0.95961(13) 0.94357(10) 0.15640(10) 0.157(6) Uani 1 1 d G . . . .
H026 H 0.950757 0.893603 0.169314 0.188 Uiso 1 1 calc R U . . .
C027 C 1.06955(13) 0.30103(13) 0.38237(12) 0.154(4) Uani 1 1 d DG U . . .
C028 C 1.02039(11) 0.36010(11) 0.37630(10) 0.119(4) Uani 1 1 d G . . . .
C029 C 0.72563(12) 0.29454(10) 0.72823(8) 0.137(4) Uani 1 1 d DG U . . .
C02B C 0.74348(10) 0.80694(8) 0.37960(8) 0.149(5) Uani 1 1 d G . . . .
C02C C 0.43322(12) 0.59569(12) 0.71998(9) 0.141(4) Uani 1 1 d DG U . . .
C02D C 0.86807(14) 0.93265(10) 0.09278(10) 0.136(4) Uani 1 1 d DG U . . .
C02E C 0.75217(11) 0.86044(8) 0.33396(8) 0.153(5) Uani 1 1 d G . . . .
H02E H 0.749910 0.915132 0.352517 0.183 Uiso 1 1 calc R U . . .
C02G C 1.12786(14) 0.29097(14) 0.33734(13) 0.150(4) Uani 1 1 d DG U . . .
H02G H 1.141160 0.319974 0.305237 0.180 Uiso 1 1 calc R U . . .
C02I C 0.38514(13) 0.59577(13) 0.77959(10) 0.147(4) Uani 1 1 d DG U . . .
H02I H 0.389223 0.563636 0.809602 0.177 Uiso 1 1 calc R U . . .
C02J C 1.02653(11) 0.40405(11) 0.33593(10) 0.165(6) Uani 1 1 d G . . . .
H02J H 1.068977 0.407497 0.309184 0.198 Uiso 1 1 calc R U . . .
C02K C 1.15049(16) 0.19689(16) 0.39744(15) 0.149(4) Uani 1 1 d DG U . . .
H02K H 1.185556 0.166882 0.408957 0.179 Uiso 1 1 calc R U . . .
C02L C 0.37157(13) 0.68283(14) 0.68283(11) 0.140(4) Uani 1 1 d DG U . . .
H02L H 0.362110 0.715853 0.654920 0.168 Uiso 1 1 calc R U . . .
C02M C 0.71289(14) 0.87106(12) 0.03633(10) 0.144(4) Uani 1 1 d DG U . . .
C02N C 0.80092(15) 0.96420(12) -0.00600(11) 0.154(4) Uani 1 1 d DG U . . .
H02N H 0.806496 0.995620 -0.037093 0.184 Uiso 1 1 calc R U . . .
C02O C 0.86854(15) 0.96836(11) 0.04340(11) 0.143(4) Uani 1 1 d DG U . . .
H02O H 0.923992 1.000485 0.043900 0.172 Uiso 1 1 calc R U . . .
C02Q C 0.33744(14) 0.64228(15) 0.78803(12) 0.155(4) Uani 1 1 d DG U . . .
H02Q H 0.311248 0.649890 0.828996 0.187 Uiso 1 1 calc R U . . .
C02R C 0.32725(14) 0.67463(15) 0.74441(12) 0.149(4) Uani 1 1 d DG U . . .
H02R H 0.284571 0.699575 0.748287 0.179 Uiso 1 1 calc R U . . .
C02S C 0.77647(13) 0.32347(11) 0.80262(8) 0.152(4) Uani 1 1 d DG U . . .
C02U C 0.66277(13) 0.21924(10) 0.69131(9) 0.153(4) Uani 1 1 d DG U . . .
C02V C 0.62612(13) 0.81141(12) 0.03046(10) 0.185(5) Uani 1 1 d DG U . . .
H02V H 0.636709 0.789100 0.071477 0.222 Uiso 1 1 calc R U . . .
C02X C 1.16326(16) 0.23146(16) 0.34723(14) 0.150(4) Uani 1 1 d DG U . . .
H02X H 1.198506 0.215318 0.315720 0.180 Uiso 1 1 calc R U . . .
C02Y C 0.85832(12) 0.40922(11) 0.84262(8) 0.191(6) Uani 1 1 d DG U . . .
H02Y H 0.852608 0.442038 0.810233 0.230 Uiso 1 1 calc R U . . .
C031 C 1.02516(13) 0.95339(11) 0.12139(10) 0.183(7) Uani 1 1 d G . . . .
H03A H 1.002834 0.956042 0.070842 0.274 Uiso 1 1 calc R U . . .
H03B H 1.044075 0.905495 0.111846 0.274 Uiso 1 1 calc R U . . .
H03C H 1.074782 1.005560 0.156799 0.274 Uiso 1 1 calc R U . . .
C033 C 0.71780(15) 0.91078(13) -0.01209(11) 0.153(4) Uani 1 1 d DG U . . .
H033 H 0.666465 0.903211 -0.049753 0.184 Uiso 1 1 calc R U . . .
C034 C 0.85633(13) 0.74932(12) -0.09569(9) 0.220(6) Uani 1 1 d G U . . .
H034 H 0.853305 0.784607 -0.043222 0.263 Uiso 1 1 calc R U . . .
C035 C 0.76239(14) 0.27030(12) 0.84525(9) 0.157(4) Uani 1 1 d DG U . . .
H035 H 0.803181 0.286019 0.895182 0.189 Uiso 1 1 calc R U . . .
C037 C 0.60068(13) 0.17798(9) 0.60612(9) 0.231(8) Uani 1 1 d G U . . .
H037 H 0.616667 0.223494 0.587309 0.277 Uiso 1 1 calc R U . . .
C038 C 0.64711(14) 0.16757(10) 0.73519(10) 0.154(4) Uani 1 1 d DG U . . .
H038 H 0.605665 0.111520 0.708228 0.185 Uiso 1 1 calc R U . . .
C039 C 0.68999(15) 0.19737(11) 0.81308(10) 0.153(4) Uani 1 1 d DG U . . .
H039 H 0.671016 0.169217 0.844355 0.184 Uiso 1 1 calc R U . . .
C03A C 0.86830(13) 0.67661(12) -0.09385(8) 0.219(6) Uani 1 1 d G U . . .
H03V H 0.816669 0.645799 -0.082408 0.263 Uiso 1 1 calc R U . . .
C03C C 0.57141(13) 0.37278(11) 0.86153(8) 0.233(7) Uani 1 1 d G U . . .
H03W H 0.621295 0.369519 0.840609 0.280 Uiso 1 1 calc R U . . .
C03D C 0.53862(12) 0.43115(11) 0.84207(8) 0.242(8) Uani 1 1 d G U . . .
H03X H 0.525691 0.420442 0.784784 0.290 Uiso 1 1 calc R U . B 1
C03E C 0.86624(13) 0.47069(12) 0.93963(8) 0.210(6) Uani 1 1 d G U . . .
H03D H 0.908132 0.527855 0.956961 0.314 Uiso 1 1 calc R U . . .
H03E H 0.886103 0.445998 0.974906 0.314 Uiso 1 1 calc R U . . .
H03F H 0.808933 0.472681 0.941433 0.314 Uiso 1 1 calc R U . . .
C03F C 0.98117(14) 1.02303(9) 0.23031(10) 0.186(8) Uani 1 1 d G . . . .
H03G H 0.961575 1.063125 0.215259 0.279 Uiso 1 1 calc R U . . .
H03H H 1.044372 1.048305 0.256893 0.279 Uiso 1 1 calc R U . . .
H03I H 0.951477 1.008901 0.266427 0.279 Uiso 1 1 calc R U . . .
C03J C 0.57934(13) 0.73138(13) -0.05698(9) 0.185(5) Uani 1 1 d G U . . .
H03J H 0.515789 0.713313 -0.069669 0.278 Uiso 1 1 calc R U . . .
H03K H 0.597299 0.684731 -0.056166 0.278 Uiso 1 1 calc R U . . .
H03L H 0.597021 0.748334 -0.097288 0.278 Uiso 1 1 calc R U . . .
C03R C 0.49919(12) 0.15580(9) 0.59192(9) 0.242(8) Uani 1 1 d G U . . .
H03M H 0.487722 0.167355 0.642789 0.362 Uiso 1 1 calc R U . . .
H03N H 0.467520 0.096105 0.556380 0.362 Uiso 1 1 calc R U . . .
H03O H 0.479599 0.190233 0.567815 0.362 Uiso 1 1 calc R U . . .
C03S C 0.60420(14) 0.10055(8) 0.53871(10) 0.260(9) Uani 1 1 d G U . . .
H03P H 0.665110 0.106025 0.545019 0.390 Uiso 1 1 calc R U . . .
H03Q H 0.577538 0.098597 0.486911 0.390 Uiso 1 1 calc R U . . .
H03R H 0.572144 0.048631 0.542069 0.390 Uiso 1 1 calc R U . . .
C03T C 0.55818(14) 0.85361(13) 0.04401(11) 0.273(13) Uani 1 1 d DG . . . .
H03S H 0.573158 0.888633 0.100742 0.409 Uiso 1 1 calc R U . . .
H03T H 0.499909 0.810020 0.025214 0.409 Uiso 1 1 calc R U . . .
H03U H 0.558671 0.888776 0.014615 0.409 Uiso 1 1 calc R U . . .
C1 C 0.9504(11) 0.4084(15) 0.8588(13) 0.222(7) Uani 1 1 d D U . . .
H1E H 0.952362 0.361798 0.814538 0.333 Uiso 1 1 calc R U . . .
H1D H 0.966758 0.401017 0.907883 0.333 Uiso 1 1 calc R U . . .
H1C H 0.991386 0.461730 0.864511 0.333 Uiso 1 1 calc R U . . .
Cl07 Cl 0.4472(4) 0.4420(4) 0.8821(3) 0.205(2) Uani 1 1 d . U . C 1
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 0.1472 0.1563 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0064 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1235 0.1218 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C01J S001 C01R 90.7 . . ?
C01M S002 C02C 92.5 . . ?
C01V Cl1A H1B 3.8 . . ?
C02B Cl2A H2B 9.7 . . ?
C021 Cl1B H1A 8.9 . . ?
C01G Cl2B H2A 17.9 . . ?
C00Y N00K C01H 120.7 . . ?
C00Y N00K C01E 124.4 . . ?
C01H N00K C01E 114.4 . . ?
C024 N00O C01T 125.0 . . ?
C024 N00O C029 119.8 . . ?
C01T N00O C029 115.3 . . ?
C00T C00P C00Q 121.5 . . ?
C00T C00P C00W 117.6 . . ?
C00Q C00P C00W 120.9 . . ?
C00Z C00Q C00U 118.4 . . ?
C00Z C00Q C00P 124.5 . . ?
C00U C00Q C00P 115.2 . . ?
C00T C00S C01L 121.3 . . ?
C00T C00S C013 112.3 . . ?
C01L C00S C013 126.1 . . ?
C00P C00T C00S 123.0 . . ?
C00P C00T C01S 120.9 . . ?
C00S C00T C01S 115.9 . . ?
C013 C00U C00Q 121.8 . . ?
C013 C00U C01D 120.3 . . ?
C00Q C00U C01D 116.9 . . ?
C018 C00W C00P 120.2 . . ?
C018 C00W C010 121.3 . . ?
C00P C00W C010 117.9 . . ?
O00M C00Y N00K 119.8 . . ?
O00M C00Y C014 124.4 . . ?
N00K C00Y C014 115.7 . . ?
C00Q C00Z C011 128.8 . . ?
C00Q C00Z C012 119.0 . . ?
C011 C00Z C012 112.2 . . ?
C01A C010 C012 120.1 . . ?
C01A C010 C00W 120.7 . . ?
C012 C010 C00W 119.0 . . ?
C01Z C011 C00Z 125.7 . . ?
C01Z C011 C016 121.5 . . ?
C00Z C011 C016 112.6 . . ?
C01I C012 C010 123.0 . . ?
C01I C012 C00Z 118.6 . . ?
C010 C012 C00Z 118.4 . . ?
C00U C013 C00S 123.1 . . ?
C00U C013 H013 118.4 . . ?
C00S C013 H013 118.4 . . ?
C019 C014 C01X 118.4 . . ?
C019 C014 C00Y 124.8 . . ?
C01X C014 C00Y 116.3 . . ?
C01D C016 C01M 120.0 . . ?
C01D C016 C011 118.1 . . ?
C01M C016 C011 121.6 . . ?
C01O C017 C01A 120.5 . . ?
C01O C017 C01R 115.8 . . ?
C01A C017 C01R 123.6 . . ?
C01K C018 C00W 125.1 . . ?
C01K C018 C01O 121.7 . . ?
C00W C018 C01O 113.2 . . ?
C01C C019 C014 123.3 . . ?
C01C C019 C01P 119.0 . . ?
C014 C019 C01P 117.6 . . ?
C010 C01A C01Y 116.2 . . ?
C010 C01A C017 118.7 . . ?
C01Y C01A C017 125.1 . . ?
C01I C01B C01Y 121.5 . . ?
C01I C01B C01T 122.1 . . ?
C01Y C01B C01T 116.4 . . ?
C019 C01C C01L 125.1 . . ?
C019 C01C C01F 121.3 . . ?
C01L C01C C01F 113.5 . . ?
C016 C01D C01G 118.9 . . ?
C016 C01D C00U 121.5 . . ?
C01G C01D C00U 119.6 . . ?
O00N C01E C01P 126.9 . . ?
O00N C01E N00K 118.1 . . ?
C01P C01E N00K 115.0 . . ?
C01S C01F C01V 128.8 . . ?
C01S C01F C01C 121.1 . . ?
C01V C01F C01C 110.0 . . ?
C01N C01G C01D 123.9 . . ?
C01N C01G Cl2B 107.7 . . ?
C01D C01G Cl2B 127.1 . . ?
C01N C01G H2A 117.9 . . ?
C01D C01G H2A 118.3 . . ?
Cl2B C01G H2A 15.6 . . ?
C02D C01H C02M 118.7 . . ?
C02D C01H N00K 119.4 . . ?
C02M C01H N00K 121.9 . . ?
C01B C01I C012 116.0 . . ?
C01B C01I C01Q 122.4 . . ?
C012 C01I C01Q 121.5 . . ?
C027 C01J C022 116.0 . . ?
C027 C01J S001 114.7 . . ?
C022 C01J S001 129.2 . . ?
C018 C01K C01S 117.9 . . ?
C018 C01K H01K 121.0 . . ?
C01S C01K H01K 121.0 . . ?
C00S C01L C01C 123.4 . . ?
C00S C01L C02B 125.0 . . ?
C01C C01L C02B 111.6 . . ?
C023 C01M C016 118.7 . . ?
C023 C01M S002 111.2 . . ?
C016 C01M S002 129.6 . . ?
C01G C01N C023 110.2 . . ?
C01G C01N H01N 124.9 . . ?
C023 C01N H01N 124.9 . . ?
C017 C01O C021 119.1 . . ?
C017 C01O C018 125.1 . . ?
C021 C01O C018 115.8 . . ?
C02E C01P C01E 114.1 . . ?
C02E C01P C019 123.8 . . ?
C01E C01P C019 121.9 . . ?
C01Z C01Q C01I 121.3 . . ?
C01Z C01Q C024 125.3 . . ?
C01I C01Q C024 113.4 . . ?
C028 C01R C017 118.9 . . ?
C028 C01R S001 114.3 . . ?
C017 C01R S001 125.9 . . ?
C01F C01S C01K 122.7 . . ?
C01F C01S C00T 120.2 . . ?
C01K C01S C00T 116.4 . . ?
O00R C01T N00O 128.1 . . ?
O00R C01T C01B 121.7 . . ?
N00O C01T C01B 109.6 . . ?
C01X C01V C01F 127.0 . . ?
C01X C01V Cl1A 114.0 . . ?
C01F C01V Cl1A 118.9 . . ?
C01X C01V H1B 116.7 . . ?
C01F C01V H1B 116.3 . . ?
Cl1A C01V H1B 3.4 . . ?
C01V C01X C014 119.2 . . ?
C01V C01X H01X 120.4 . . ?
C014 C01X H01X 120.4 . . ?
C01A C01Y C01B 122.7 . . ?
C01A C01Y H01Y 118.7 . . ?
C01B C01Y H01Y 118.7 . . ?
C011 C01Z C01Q 120.7 . . ?
C011 C01Z H01Z 119.7 . . ?
C01Q C01Z H01Z 119.7 . . ?
C02J C021 C01O 121.5 . . ?
C02J C021 Cl1B 108.6 . . ?
C01O C021 Cl1B 124.6 . . ?
C02J C021 H1A 101.8 . . ?
C01O C021 H1A 134.2 . . ?
Cl1B C021 H1A 11.1 . . ?
C02K C022 C01J 118.1 . . ?
C02K C022 H022 120.9 . . ?
C01J C022 H022 120.9 . . ?
C01M C023 C025 119.7 . . ?
C01M C023 C01N 127.7 . . ?
C025 C023 C01N 112.3 . . ?
N00O C024 O00V 120.3 . . ?
N00O C024 C01Q 126.6 . . ?
O00V C024 C01Q 111.6 . . ?
C02L C025 C02C 115.2 . . ?
C02L C025 C023 136.3 . . ?
C02C C025 C023 108.5 . . ?
C031 C026 C03F 110.2 . . ?
C031 C026 C02D 107.7 . . ?
C03F C026 C02D 106.1 . . ?
C031 C026 H026 110.9 . . ?
C03F C026 H026 110.9 . . ?
C02D C026 H026 110.9 . . ?
C01J C027 C02G 128.9 . . ?
C01J C027 C028 112.7 . . ?
C02G C027 C028 118.4 . . ?
C02J C028 C01R 125.1 . . ?
C02J C028 C027 127.7 . . ?
C01R C028 C027 107.0 . . ?
C02U C029 C02S 122.6 . . ?
C02U C029 N00O 115.2 . . ?
C02S C029 N00O 122.2 . . ?
C01L C02B C02E 126.5 . . ?
C01L C02B Cl2A 123.5 . . ?
C02E C02B Cl2A 110.0 . . ?
C01L C02B H2B 115.6 . . ?
C02E C02B H2B 117.6 . . ?
Cl2A C02B H2B 8.5 . . ?
C025 C02C C02I 122.4 . . ?
C025 C02C S002 107.5 . . ?
C02I C02C S002 129.9 . . ?
C02O C02D C01H 118.0 . . ?
C02O C02D C026 122.8 . . ?
C01H C02D C026 118.8 . . ?
C01P C02E C02B 112.6 . . ?
C01P C02E H02E 123.7 . . ?
C02B C02E H02E 123.7 . . ?
C02X C02G C027 110.3 . . ?
C02X C02G H02G 124.8 . . ?
C027 C02G H02G 124.8 . . ?
C02Q C02I C02C 116.7 . . ?
C02Q C02I H02I 121.6 . . ?
C02C C02I H02I 121.6 . . ?
C028 C02J C021 118.7 . . ?
C028 C02J H02J 120.6 . . ?
C021 C02J H02J 120.6 . . ?
C02X C02K C022 121.0 . . ?
C02X C02K H02K 119.5 . . ?
C022 C02K H02K 119.5 . . ?
C025 C02L C02R 115.3 . . ?
C025 C02L H02L 122.4 . . ?
C02R C02L H02L 122.4 . . ?
C033 C02M C01H 119.8 . . ?
C033 C02M C02V 121.0 . . ?
C01H C02M C02V 118.8 . . ?
C02O C02N C033 117.5 . . ?
C02O C02N H02N 121.3 . . ?
C033 C02N H02N 121.3 . . ?
C02N C02O C02D 126.3 . . ?
C02N C02O H02O 116.8 . . ?
C02D C02O H02O 116.8 . . ?
C02R C02Q C02I 119.5 . . ?
C02R C02Q H02Q 120.3 . . ?
C02I C02Q H02Q 120.3 . . ?
C02Q C02R C02L 130.3 . . ?
C02Q C02R H02R 114.8 . . ?
C02L C02R H02R 114.8 . . ?
C029 C02S C035 118.9 . . ?
C029 C02S C02Y 121.9 . . ?
C035 C02S C02Y 118.9 . . ?
C029 C02U C038 118.2 . . ?
C029 C02U C037 127.9 . . ?
C038 C02U C037 113.8 . . ?
C02M C02V C03T 113.5 . . ?
C02M C02V C03J 112.3 . . ?
C03T C02V C03J 105.8 . . ?
C02M C02V H02V 108.4 . . ?
C03T C02V H02V 108.4 . . ?
C03J C02V H02V 108.4 . . ?
C02K C02X C02G 124.4 . . ?
C02K C02X H02X 117.8 . . ?
C02G C02X H02X 117.8 . . ?
C1 C02Y C02S 120.1(9) . . ?
C1 C02Y C03E 98.3(9) . . ?
C02S C02Y C03E 112.6 . . ?
C1 C02Y H02Y 108.4 . . ?
C02S C02Y H02Y 108.4 . . ?
C03E C02Y H02Y 108.4 . . ?
C026 C031 H03A 109.5 . . ?
C026 C031 H03B 109.5 . . ?
H03A C031 H03B 109.5 . . ?
C026 C031 H03C 109.5 . . ?
H03A C031 H03C 109.5 . . ?
H03B C031 H03C 109.5 . . ?
C02M C033 C02N 119.0 . . ?
C02M C033 H033 120.5 . . ?
C02N C033 H033 120.5 . . ?
C03A C034 Cl06 102.3 . . ?
C03A C034 Cl04 111.1 . . ?
Cl06 C034 Cl04 113.7 . . ?
C03A C034 H034 109.8 . . ?
Cl06 C034 H034 109.8 . . ?
Cl04 C034 H034 109.8 . . ?
C039 C035 C02S 119.8 . . ?
C039 C035 H035 120.1 . . ?
C02S C035 H035 120.1 . . ?
C02U C037 C03S 123.2 . . ?
C02U C037 C03R 119.0 . . ?
C03S C037 C03R 103.1 . . ?
C02U C037 H037 102.9 . . ?
C03S C037 H037 102.9 . . ?
C03R C037 H037 102.9 . . ?
C039 C038 C02U 121.6 . . ?
C039 C038 H038 119.2 . . ?
C02U C038 H038 119.2 . . ?
C038 C039 C035 117.0 . . ?
C038 C039 H039 121.5 . . ?
C035 C039 H039 121.5 . . ?
C034 C03A Cl0B 116.9 . . ?
C034 C03A Cl00 107.8 . . ?
Cl0B C03A Cl00 112.8 . . ?
C034 C03A H03V 106.2 . . ?
Cl0B C03A H03V 106.2 . . ?
Cl00 C03A H03V 106.2 . . ?
C03D C03C Cl09 117.6 . . ?
C03D C03C Cl1 96.7 . . ?
Cl09 C03C Cl1 113.4 . . ?
C03D C03C H03W 109.4 . . ?
Cl09 C03C H03W 109.4 . . ?
Cl1 C03C H03W 109.4 . . ?
C03C C03D Cl07 111.4(2) . . ?
C03C C03D Cl0A 98.9 . . ?
Cl07 C03D Cl0A 103.4(2) . . ?
C03C C03D H03X 113.9 . . ?
Cl07 C03D H03X 113.9 . . ?
Cl0A C03D H03X 113.9 . . ?
C02Y C03E H03D 109.5 . . ?
C02Y C03E H03E 109.5 . . ?
H03D C03E H03E 109.5 . . ?
C02Y C03E H03F 109.5 . . ?
H03D C03E H03F 109.5 . . ?
H03E C03E H03F 109.5 . . ?
C026 C03F H03G 109.5 . . ?
C026 C03F H03H 109.5 . . ?
H03G C03F H03H 109.5 . . ?
C026 C03F H03I 109.5 . . ?
H03G C03F H03I 109.5 . . ?
H03H C03F H03I 109.5 . . ?
C02V C03J H03J 109.5 . . ?
C02V C03J H03K 109.5 . . ?
H03J C03J H03K 109.5 . . ?
C02V C03J H03L 109.5 . . ?
H03J C03J H03L 109.5 . . ?
H03K C03J H03L 109.5 . . ?
C037 C03R H03M 109.5 . . ?
C037 C03R H03N 109.5 . . ?
H03M C03R H03N 109.5 . . ?
C037 C03R H03O 109.5 . . ?
H03M C03R H03O 109.5 . . ?
H03N C03R H03O 109.5 . . ?
C037 C03S H03P 109.5 . . ?
C037 C03S H03Q 109.5 . . ?
H03P C03S H03Q 109.5 . . ?
C037 C03S H03R 109.5 . . ?
H03P C03S H03R 109.5 . . ?
H03Q C03S H03R 109.5 . . ?
C02V C03T H03S 109.5 . . ?
C02V C03T H03T 109.5 . . ?
H03S C03T H03T 109.5 . . ?
C02V C03T H03U 109.5 . . ?
H03S C03T H03U 109.5 . . ?
H03T C03T H03U 109.5 . . ?
C02Y C1 H1E 109.5 . . ?
C02Y C1 H1D 109.5 . . ?
H1E C1 H1D 109.5 . . ?
C02Y C1 H1C 109.5 . . ?
H1E C1 H1C 109.5 . . ?
H1D C1 H1C 109.5 . . ?
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
S001 C01J 1.7436 . ?
S001 C01R 1.7466 . ?
S002 C01M 1.7451 . ?
S002 C02C 1.7914 . ?
Cl1A C01V 1.7914 . ?
Cl1A H1B 0.8441 . ?
Cl2A C02B 1.7684 . ?
Cl2A H2B 0.8382 . ?
Cl1B C021 2.0907 . ?
Cl1B H1A 1.1790 . ?
Cl2B C01G 1.7115 . ?
Cl2B H2A 0.8358 . ?
Cl04 C034 1.7898 . ?
Cl06 C034 1.7736 . ?
Cl09 C03C 1.8137 . ?
Cl0A C03D 2.0322 . ?
Cl0B C03A 1.7575 . ?
Cl00 C03A 1.8933 . ?
Cl1 C03C 1.8650 . ?
N00K C00Y 1.3131 . ?
N00K C01H 1.4935 . ?
N00K C01E 1.5562 . ?
O00M C00Y 1.2520 . ?
O00N C01E 1.1504 . ?
N00O C024 1.3045 . ?
N00O C01T 1.4111 . ?
N00O C029 1.4849 . ?
C00P C00T 1.3687 . ?
C00P C00Q 1.4345 . ?
C00P C00W 1.4396 . ?
C00Q C00Z 1.3045 . ?
C00Q C00U 1.4079 . ?
O00R C01T 1.1911 . ?
C00S C00T 1.3839 . ?
C00S C01L 1.4166 . ?
C00S C013 1.4846 . ?
C00T C01S 1.5120 . ?
C00U C013 1.3488 . ?
C00U C01D 1.5379 . ?
O00V C024 1.4534 . ?
C00W C018 1.3995 . ?
C00W C010 1.5349 . ?
C00Y C014 1.4948 . ?
C00Z C011 1.5022 . ?
C00Z C012 1.5853 . ?
C010 C01A 1.3940 . ?
C010 C012 1.4204 . ?
C011 C01Z 1.3153 . ?
C011 C016 1.5293 . ?
C012 C01I 1.4089 . ?
C013 H013 0.9500 . ?
C014 C019 1.3901 . ?
C014 C01X 1.4120 . ?
C016 C01D 1.4019 . ?
C016 C01M 1.4525 . ?
C017 C01O 1.3826 . ?
C017 C01A 1.4239 . ?
C017 C01R 1.5231 . ?
C018 C01K 1.3327 . ?
C018 C01O 1.5075 . ?
C019 C01C 1.3746 . ?
C019 C01P 1.4369 . ?
C01A C01Y 1.4028 . ?
C01B C01I 1.3616 . ?
C01B C01Y 1.4216 . ?
C01B C01T 1.6223 . ?
C01C C01L 1.4219 . ?
C01C C01F 1.5033 . ?
C01D C01G 1.4673 . ?
C01E C01P 1.4338 . ?
C01F C01S 1.3629 . ?
C01F C01V 1.4678 . ?
C01G C01N 1.3662 . ?
C01G H2A 0.9513 . ?
C01H C02D 1.3835 . ?
C01H C02M 1.3925 . ?
C01I C01Q 1.4220 . ?
C01J C027 1.3354 . ?
C01J C022 1.4262 . ?
C01K C01S 1.4714 . ?
C01K H01K 0.9500 . ?
C01L C02B 1.4469 . ?
C01M C023 1.2285 . ?
C01N C023 1.6039 . ?
C01N H01N 0.9500 . ?
C01O C021 1.4971 . ?
C01P C02E 1.3857 . ?
C01Q C01Z 1.4200 . ?
C01Q C024 1.4619 . ?
C01R C028 1.4202 . ?
C01V C01X 1.3539 . ?
C01V H1B 0.9509 . ?
C01X H01X 0.9500 . ?
C01Y H01Y 0.9500 . ?
C01Z H01Z 0.9500 . ?
C021 C02J 1.4114 . ?
C021 H1A 0.9434 . ?
C022 C02K 1.3998 . ?
C022 H022 0.9500 . ?
C023 C025 1.4658 . ?
C025 C02L 1.3251 . ?
C025 C02C 1.4439 . ?
C026 C031 1.3903 . ?
C026 C03F 1.5199 . ?
C026 C02D 1.6770 . ?
C026 H026 1.0000 . ?
C027 C02G 1.4240 . ?
C027 C028 1.5455 . ?
C028 C02J 1.2785 . ?
C029 C02U 1.3218 . ?
C029 C02S 1.3308 . ?
C02B C02E 1.5026 . ?
C02B H2B 0.9527 . ?
C02C C02I 1.5062 . ?
C02D C02O 1.3071 . ?
C02E H02E 0.9500 . ?
C02G C02X 1.4188 . ?
C02G H02G 0.9500 . ?
C02I C02Q 1.3094 . ?
C02I H02I 0.9500 . ?
C02J H02J 0.9500 . ?
C02K C02X 1.3243 . ?
C02K H02K 0.9500 . ?
C02L C02R 1.5229 . ?
C02L H02L 0.9500 . ?
C02M C033 1.3473 . ?
C02M C02V 1.5164 . ?
C02N C02O 1.2912 . ?
C02N C033 1.4221 . ?
C02N H02N 0.9500 . ?
C02O H02O 0.9500 . ?
C02Q C02R 1.1787 . ?
C02Q H02Q 0.9500 . ?
C02R H02R 0.9500 . ?
C02S C035 1.4565 . ?
C02S C02Y 1.5847 . ?
C02U C038 1.4566 . ?
C02U C037 1.5312 . ?
C02V C03T 1.5552 . ?
C02V C03J 1.6423 . ?
C02V H02V 1.0000 . ?
C02X H02X 0.9500 . ?
C02Y C1 1.525(15) . ?
C02Y C03E 1.7472 . ?
C02Y H02Y 1.0000 . ?
C031 H03A 0.9800 . ?
C031 H03B 0.9800 . ?
C031 H03C 0.9800 . ?
C033 H033 0.9500 . ?
C034 C03A 1.4030 . ?
C034 H034 1.0000 . ?
C035 C039 1.3736 . ?
C035 H035 0.9500 . ?
C037 C03S 1.5682 . ?
C037 C03R 1.5855 . ?
C037 H037 1.0000 . ?
C038 C039 1.3469 . ?
C038 H038 0.9500 . ?
C039 H039 0.9500 . ?
C03A H03V 1.0000 . ?
C03C C03D 1.4421 . ?
C03C H03W 1.0000 . ?
C03D Cl07 1.865(6) . ?
C03D H03X 1.0000 . ?
C03E H03D 0.9800 . ?
C03E H03E 0.9800 . ?
C03E H03F 0.9800 . ?
C03F H03G 0.9800 . ?
C03F H03H 0.9800 . ?
C03F H03I 0.9800 . ?
C03J H03J 0.9800 . ?
C03J H03K 0.9800 . ?
C03J H03L 0.9800 . ?
C03R H03M 0.9800 . ?
C03R H03N 0.9800 . ?
C03R H03O 0.9800 . ?
C03S H03P 0.9800 . ?
C03S H03Q 0.9800 . ?
C03S H03R 0.9800 . ?
C03T H03S 0.9800 . ?
C03T H03T 0.9800 . ?
C03T H03U 0.9800 . ?
C1 H1E 0.9800 . ?
C1 H1D 0.9800 . ?
C1 H1C 0.9800 . ?
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
C00T C00P C00Q C00Z -175.5 . . . . ?
C00W C00P C00Q C00Z 4.0 . . . . ?
C00T C00P C00Q C00U -11.5 . . . . ?
C00W C00P C00Q C00U 168.0 . . . . ?
C00Q C00P C00T C00S 20.6 . . . . ?
C00W C00P C00T C00S -158.8 . . . . ?
C00Q C00P C00T C01S -165.4 . . . . ?
C00W C00P C00T C01S 15.1 . . . . ?
C01L C00S C00T C00P 166.7 . . . . ?
C013 C00S C00T C00P -19.6 . . . . ?
C01L C00S C00T C01S -7.6 . . . . ?
C013 C00S C00T C01S 166.1 . . . . ?
C00Z C00Q C00U C013 169.5 . . . . ?
C00P C00Q C00U C013 4.4 . . . . ?
C00Z C00Q C00U C01D -22.0 . . . . ?
C00P C00Q C00U C01D 173.0 . . . . ?
C00T C00P C00W C018 -8.1 . . . . ?
C00Q C00P C00W C018 172.4 . . . . ?
C00T C00P C00W C010 -179.3 . . . . ?
C00Q C00P C00W C010 1.2 . . . . ?
C01H N00K C00Y O00M -0.6 . . . . ?
C01E N00K C00Y O00M 169.9 . . . . ?
C01H N00K C00Y C014 -176.6 . . . . ?
C01E N00K C00Y C014 -6.1 . . . . ?
C00U C00Q C00Z C011 11.2 . . . . ?
C00P C00Q C00Z C011 174.7 . . . . ?
C00U C00Q C00Z C012 -170.7 . . . . ?
C00P C00Q C00Z C012 -7.2 . . . . ?
C018 C00W C010 C01A 1.5 . . . . ?
C00P C00W C010 C01A 172.6 . . . . ?
C018 C00W C010 C012 -173.5 . . . . ?
C00P C00W C010 C012 -2.5 . . . . ?
C00Q C00Z C011 C01Z 179.2 . . . . ?
C012 C00Z C011 C01Z 1.0 . . . . ?
C00Q C00Z C011 C016 4.1 . . . . ?
C012 C00Z C011 C016 -174.1 . . . . ?
C01A C010 C012 C01I 6.6 . . . . ?
C00W C010 C012 C01I -178.2 . . . . ?
C01A C010 C012 C00Z -175.7 . . . . ?
C00W C010 C012 C00Z -0.6 . . . . ?
C00Q C00Z C012 C01I -176.8 . . . . ?
C011 C00Z C012 C01I 1.6 . . . . ?
C00Q C00Z C012 C010 5.4 . . . . ?
C011 C00Z C012 C010 -176.2 . . . . ?
C00Q C00U C013 C00S -5.5 . . . . ?
C01D C00U C013 C00S -173.7 . . . . ?
C00T C00S C013 C00U 12.3 . . . . ?
C01L C00S C013 C00U -174.4 . . . . ?
O00M C00Y C014 C019 -175.3 . . . . ?
N00K C00Y C014 C019 0.5 . . . . ?
O00M C00Y C014 C01X 13.2 . . . . ?
N00K C00Y C014 C01X -170.9 . . . . ?
C01Z C011 C016 C01D 177.6 . . . . ?
C00Z C011 C016 C01D -7.1 . . . . ?
C01Z C011 C016 C01M 3.8 . . . . ?
C00Z C011 C016 C01M 179.1 . . . . ?
C00P C00W C018 C01K 2.5 . . . . ?
C010 C00W C018 C01K 173.3 . . . . ?
C00P C00W C018 C01O -176.2 . . . . ?
C010 C00W C018 C01O -5.4 . . . . ?
C01X C014 C019 C01C -6.4 . . . . ?
C00Y C014 C019 C01C -177.8 . . . . ?
C01X C014 C019 C01P 177.7 . . . . ?
C00Y C014 C019 C01P 6.4 . . . . ?
C012 C010 C01A C01Y -2.0 . . . . ?
C00W C010 C01A C01Y -177.0 . . . . ?
C012 C010 C01A C017 175.7 . . . . ?
C00W C010 C01A C017 0.7 . . . . ?
C01O C017 C01A C010 1.7 . . . . ?
C01R C017 C01A C010 178.1 . . . . ?
C01O C017 C01A C01Y 179.2 . . . . ?
C01R C017 C01A C01Y -4.4 . . . . ?
C014 C019 C01C C01L -166.0 . . . . ?
C01P C019 C01C C01L 9.8 . . . . ?
C014 C019 C01C C01F 10.6 . . . . ?
C01P C019 C01C C01F -173.6 . . . . ?
C01M C016 C01D C01G -8.7 . . . . ?
C011 C016 C01D C01G 177.4 . . . . ?
C01M C016 C01D C00U 170.0 . . . . ?
C011 C016 C01D C00U -3.9 . . . . ?
C013 C00U C01D C016 -172.2 . . . . ?
C00Q C00U C01D C016 19.1 . . . . ?
C013 C00U C01D C01G 6.4 . . . . ?
C00Q C00U C01D C01G -162.3 . . . . ?
C00Y N00K C01E O00N -175.1 . . . . ?
C01H N00K C01E O00N -4.0 . . . . ?
C00Y N00K C01E C01P 4.6 . . . . ?
C01H N00K C01E C01P 175.7 . . . . ?
C019 C01C C01F C01S 171.9 . . . . ?
C01L C01C C01F C01S -11.2 . . . . ?
C019 C01C C01F C01V -9.1 . . . . ?
C01L C01C C01F C01V 167.9 . . . . ?
C016 C01D C01G C01N 4.5 . . . . ?
C00U C01D C01G C01N -174.2 . . . . ?
C016 C01D C01G Cl2B -160.4 . . . . ?
C00U C01D C01G Cl2B 20.9 . . . . ?
C00Y N00K C01H C02D -95.0 . . . . ?
C01E N00K C01H C02D 93.5 . . . . ?
C00Y N00K C01H C02M 87.2 . . . . ?
C01E N00K C01H C02M -84.2 . . . . ?
C01Y C01B C01I C012 7.0 . . . . ?
C01T C01B C01I C012 -173.5 . . . . ?
C01Y C01B C01I C01Q -176.6 . . . . ?
C01T C01B C01I C01Q 2.9 . . . . ?
C010 C012 C01I C01B -9.0 . . . . ?
C00Z C012 C01I C01B 173.4 . . . . ?
C010 C012 C01I C01Q 174.6 . . . . ?
C00Z C012 C01I C01Q -3.1 . . . . ?
C01R S001 C01J C027 5.1 . . . . ?
C01R S001 C01J C022 -171.6 . . . . ?
C00W C018 C01K C01S -3.9 . . . . ?
C01O C018 C01K C01S 174.7 . . . . ?
C00T C00S C01L C01C 18.9 . . . . ?
C013 C00S C01L C01C -153.8 . . . . ?
C00T C00S C01L C02B -159.3 . . . . ?
C013 C00S C01L C02B 28.0 . . . . ?
C019 C01C C01L C00S 167.5 . . . . ?
C01F C01C C01L C00S -9.3 . . . . ?
C019 C01C C01L C02B -14.0 . . . . ?
C01F C01C C01L C02B 169.1 . . . . ?
C01D C016 C01M C023 9.7 . . . . ?
C011 C016 C01M C023 -176.6 . . . . ?
C01D C016 C01M S002 -179.6 . . . . ?
C011 C016 C01M S002 -5.9 . . . . ?
C02C S002 C01M C023 -4.7 . . . . ?
C02C S002 C01M C016 -176.0 . . . . ?
C01D C01G C01N C023 -0.8 . . . . ?
Cl2B C01G C01N C023 166.5 . . . . ?
C01A C017 C01O C021 174.1 . . . . ?
C01R C017 C01O C021 -2.6 . . . . ?
C01A C017 C01O C018 -6.4 . . . . ?
C01R C017 C01O C018 176.9 . . . . ?
C01K C018 C01O C017 -170.6 . . . . ?
C00W C018 C01O C017 8.1 . . . . ?
C01K C018 C01O C021 8.9 . . . . ?
C00W C018 C01O C021 -172.4 . . . . ?
O00N C01E C01P C02E -1.9 . . . . ?
N00K C01E C01P C02E 178.5 . . . . ?
O00N C01E C01P C019 -177.5 . . . . ?
N00K C01E C01P C019 2.9 . . . . ?
C01C C019 C01P C02E 0.9 . . . . ?
C014 C019 C01P C02E 177.0 . . . . ?
C01C C019 C01P C01E 176.1 . . . . ?
C014 C019 C01P C01E -7.8 . . . . ?
C01B C01I C01Q C01Z -174.1 . . . . ?
C012 C01I C01Q C01Z 2.1 . . . . ?
C01B C01I C01Q C024 4.4 . . . . ?
C012 C01I C01Q C024 -179.5 . . . . ?
C01O C017 C01R C028 8.7 . . . . ?
C01A C017 C01R C028 -167.9 . . . . ?
C01O C017 C01R S001 176.5 . . . . ?
C01A C017 C01R S001 -0.1 . . . . ?
C01J S001 C01R C028 -7.8 . . . . ?
C01J S001 C01R C017 -176.1 . . . . ?
C01V C01F C01S C01K 33.4 . . . . ?
C01C C01F C01S C01K -147.8 . . . . ?
C01V C01F C01S C00T -156.8 . . . . ?
C01C C01F C01S C00T 22.1 . . . . ?
C018 C01K C01S C01F -179.6 . . . . ?
C018 C01K C01S C00T 10.2 . . . . ?
C00P C00T C01S C01F 173.1 . . . . ?
C00S C00T C01S C01F -12.5 . . . . ?
C00P C00T C01S C01K -16.4 . . . . ?
C00S C00T C01S C01K 158.0 . . . . ?
C024 N00O C01T O00R 170.0 . . . . ?
C029 N00O C01T O00R -9.4 . . . . ?
C024 N00O C01T C01B -1.1 . . . . ?
C029 N00O C01T C01B 179.5 . . . . ?
C01I C01B C01T O00R -176.6 . . . . ?
C01Y C01B C01T O00R 2.9 . . . . ?
C01I C01B C01T N00O -4.8 . . . . ?
C01Y C01B C01T N00O 174.6 . . . . ?
C01S C01F C01V C01X -176.0 . . . . ?
C01C C01F C01V C01X 5.0 . . . . ?
C01S C01F C01V Cl1A 6.7 . . . . ?
C01C C01F C01V Cl1A -172.3 . . . . ?
C01F C01V C01X C014 -1.7 . . . . ?
Cl1A C01V C01X C014 175.7 . . . . ?
C019 C014 C01X C01V 1.8 . . . . ?
C00Y C014 C01X C01V 173.9 . . . . ?
C010 C01A C01Y C01B 0.3 . . . . ?
C017 C01A C01Y C01B -177.3 . . . . ?
C01I C01B C01Y C01A -3.0 . . . . ?
C01T C01B C01Y C01A 177.5 . . . . ?
C00Z C011 C01Z C01Q -2.1 . . . . ?
C016 C011 C01Z C01Q 172.6 . . . . ?
C01I C01Q C01Z C011 0.5 . . . . ?
C024 C01Q C01Z C011 -177.7 . . . . ?
C017 C01O C021 C02J -5.6 . . . . ?
C018 C01O C021 C02J 174.9 . . . . ?
C017 C01O C021 Cl1B -156.9 . . . . ?
C018 C01O C021 Cl1B 23.5 . . . . ?
C027 C01J C022 C02K 8.1 . . . . ?
S001 C01J C022 C02K -175.2 . . . . ?
C016 C01M C023 C025 -179.1 . . . . ?
S002 C01M C023 C025 8.6 . . . . ?
C016 C01M C023 C01N -6.4 . . . . ?
S002 C01M C023 C01N -178.7 . . . . ?
C01G C01N C023 C01M 2.0 . . . . ?
C01G C01N C023 C025 175.2 . . . . ?
C01T N00O C024 O00V 174.4 . . . . ?
C029 N00O C024 O00V -6.2 . . . . ?
C01T N00O C024 C01Q 9.4 . . . . ?
C029 N00O C024 C01Q -171.2 . . . . ?
C01Z C01Q C024 N00O 167.4 . . . . ?
C01I C01Q C024 N00O -11.0 . . . . ?
C01Z C01Q C024 O00V 1.3 . . . . ?
C01I C01Q C024 O00V -177.0 . . . . ?
C01M C023 C025 C02L 169.8 . . . . ?
C01N C023 C025 C02L -4.0 . . . . ?
C01M C023 C025 C02C -8.6 . . . . ?
C01N C023 C025 C02C 177.6 . . . . ?
C022 C01J C027 C02G -2.1 . . . . ?
S001 C01J C027 C02G -179.3 . . . . ?
C022 C01J C027 C028 175.8 . . . . ?
S001 C01J C027 C028 -1.3 . . . . ?
C017 C01R C028 C02J -7.2 . . . . ?
S001 C01R C028 C02J -176.3 . . . . ?
C017 C01R C028 C027 177.3 . . . . ?
S001 C01R C028 C027 8.1 . . . . ?
C01J C027 C028 C02J -179.7 . . . . ?
C02G C027 C028 C02J -1.5 . . . . ?
C01J C027 C028 C01R -4.3 . . . . ?
C02G C027 C028 C01R 173.9 . . . . ?
C024 N00O C029 C02U 100.0 . . . . ?
C01T N00O C029 C02U -80.6 . . . . ?
C024 N00O C029 C02S -82.1 . . . . ?
C01T N00O C029 C02S 97.4 . . . . ?
C00S C01L C02B C02E -172.1 . . . . ?
C01C C01L C02B C02E 9.5 . . . . ?
C00S C01L C02B Cl2A 5.6 . . . . ?
C01C C01L C02B Cl2A -172.8 . . . . ?
C02L C025 C02C C02I 0.8 . . . . ?
C023 C025 C02C C02I 179.6 . . . . ?
C02L C025 C02C S002 -174.7 . . . . ?
C023 C025 C02C S002 4.0 . . . . ?
C01M S002 C02C C025 -0.1 . . . . ?
C01M S002 C02C C02I -175.2 . . . . ?
C02M C01H C02D C02O -8.7 . . . . ?
N00K C01H C02D C02O 173.4 . . . . ?
C02M C01H C02D C026 177.3 . . . . ?
N00K C01H C02D C026 -0.5 . . . . ?
C031 C026 C02D C02O -31.0 . . . . ?
C03F C026 C02D C02O 87.0 . . . . ?
C031 C026 C02D C01H 142.6 . . . . ?
C03F C026 C02D C01H -99.3 . . . . ?
C01E C01P C02E C02B 179.7 . . . . ?
C019 C01P C02E C02B -4.8 . . . . ?
C01L C02B C02E C01P -0.8 . . . . ?
Cl2A C02B C02E C01P -178.8 . . . . ?
C01J C027 C02G C02X 0.9 . . . . ?
C028 C027 C02G C02X -177.0 . . . . ?
C025 C02C C02I C02Q -3.3 . . . . ?
S002 C02C C02I C02Q 171.2 . . . . ?
C01R C028 C02J C021 -1.2 . . . . ?
C027 C028 C02J C021 173.5 . . . . ?
C01O C021 C02J C028 7.8 . . . . ?
Cl1B C021 C02J C028 163.2 . . . . ?
C01J C022 C02K C02X -13.6 . . . . ?
C02C C025 C02L C02R -1.8 . . . . ?
C023 C025 C02L C02R 179.9 . . . . ?
C02D C01H C02M C033 7.8 . . . . ?
N00K C01H C02M C033 -174.4 . . . . ?
C02D C01H C02M C02V -179.1 . . . . ?
N00K C01H C02M C02V -1.3 . . . . ?
C033 C02N C02O C02D -5.1 . . . . ?
C01H C02D C02O C02N 7.8 . . . . ?
C026 C02D C02O C02N -178.5 . . . . ?
C02C C02I C02Q C02R 7.4 . . . . ?
C02I C02Q C02R C02L -9.9 . . . . ?
C025 C02L C02R C02Q 6.9 . . . . ?
C02U C029 C02S C035 -0.1 . . . . ?
N00O C029 C02S C035 -177.9 . . . . ?
C02U C029 C02S C02Y 172.8 . . . . ?
N00O C029 C02S C02Y -5.1 . . . . ?
C02S C029 C02U C038 2.2 . . . . ?
N00O C029 C02U C038 -179.9 . . . . ?
C02S C029 C02U C037 -179.2 . . . . ?
N00O C029 C02U C037 -1.2 . . . . ?
C033 C02M C02V C03T -59.3 . . . . ?
C01H C02M C02V C03T 127.7 . . . . ?
C033 C02M C02V C03J 60.7 . . . . ?
C01H C02M C02V C03J -112.3 . . . . ?
C022 C02K C02X C02G 13.1 . . . . ?
C027 C02G C02X C02K -6.3 . . . . ?
C029 C02S C02Y C1 -108.5(9) . . . . ?
C035 C02S C02Y C1 64.4(9) . . . . ?
C029 C02S C02Y C03E 136.5 . . . . ?
C035 C02S C02Y C03E -50.6 . . . . ?
C01H C02M C033 C02N -5.2 . . . . ?
C02V C02M C033 C02N -178.1 . . . . ?
C02O C02N C033 C02M 3.6 . . . . ?
C029 C02S C035 C039 -9.5 . . . . ?
C02Y C02S C035 C039 177.4 . . . . ?
C029 C02U C037 C03S 111.0 . . . . ?
C038 C02U C037 C03S -70.3 . . . . ?
C029 C02U C037 C03R -116.8 . . . . ?
C038 C02U C037 C03R 61.9 . . . . ?
C029 C02U C038 C039 5.4 . . . . ?
C037 C02U C038 C039 -173.4 . . . . ?
C02U C038 C039 C035 -14.5 . . . . ?
C02S C035 C039 C038 16.4 . . . . ?
Cl06 C034 C03A Cl0B 62.0 . . . . ?
Cl04 C034 C03A Cl0B -59.7 . . . . ?
Cl06 C034 C03A Cl00 -169.8 . . . . ?
Cl04 C034 C03A Cl00 68.5 . . . . ?
Cl09 C03C C03D Cl07 -52.8(2) . . . . ?
Cl1 C03C C03D Cl07 68.1(2) . . . . ?
Cl09 C03C C03D Cl0A 55.5 . . . . ?
Cl1 C03C C03D Cl0A 176.4 . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.570 0.000 -0.649 1664.5 637.8 '8 C2H2Cl4'
