#------------------------------------------------------------------------------
#$Date: 2024-01-06 10:18:23 +0200 (Sat, 06 Jan 2024) $
#$Revision: 288813 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/01/1570148.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_1570148
loop_
_publ_author_name
'Lai, Hanjian'
'Chen, Hui'
'Chen, Zi-Yi'
'Lang, Yongwen'
'Zhu, Yulin'
'Zhang, Shi-Tong'
'Lai, Xue'
'Tan, Pu'
'Zhang, Yuanzhu'
'Yang, Bing'
'Li, Gang'
'He, Feng'
_publ_section_title
;
 Exploring the significance of packing modes and 3D framework sizes and
 utilizing three chlorine-mediated acceptors and the “like
 dissolves like” approach for achieving an efficiency over 19%
;
_journal_issue                   12
_journal_name_full               'Energy & Environmental Science'
_journal_page_first              5944
_journal_page_last               5955
_journal_paper_doi               10.1039/D3EE01690K
_journal_volume                  16
_journal_year                    2023
_chemical_formula_moiety         'C76 H56 Cl4 N8 O2 S5, C O'
_chemical_formula_sum            'C77 H56 Cl4 N8 O3 S5'
_chemical_formula_weight         1443.39
_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   geom
_audit_creation_date             2023-08-23
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2023-08-23 deposited with the CCDC.	2023-10-17 downloaded from the CCDC.
;
_cell_angle_alpha                97.168(11)
_cell_angle_beta                 104.322(9)
_cell_angle_gamma                107.723(8)
_cell_formula_units_Z            2
_cell_length_a                   11.4138(19)
_cell_length_b                   18.519(4)
_cell_length_c                   20.916(3)
_cell_measurement_reflns_used    9793
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      48.28
_cell_measurement_theta_min      2.62
_cell_volume                     3983.3(13)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100.0
_diffrn_measured_fraction_theta_full 0.932
_diffrn_measured_fraction_theta_max 0.932
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_reflns_av_R_equivalents  0.0926
_diffrn_reflns_av_unetI/netI     0.0793
_diffrn_reflns_Laue_measured_fraction_full 0.932
_diffrn_reflns_Laue_measured_fraction_max 0.932
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            56363
_diffrn_reflns_point_group_measured_fraction_full 0.932
_diffrn_reflns_point_group_measured_fraction_max 0.932
_diffrn_reflns_theta_full        45.000
_diffrn_reflns_theta_max         45.000
_diffrn_reflns_theta_min         2.232
_diffrn_source_current           3.57
_diffrn_source_power             0.2494002
_diffrn_source_voltage           69.86
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.959
_exptl_absorpt_correction_T_max  0.7495
_exptl_absorpt_correction_T_min  0.5608
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1627 before and 0.1057 after correction.
The Ratio of minimum to maximum transmission is 0.7482.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    1.203
_exptl_crystal_description       needle
_exptl_crystal_F_000             1492
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.901
_refine_diff_density_min         -0.609
_refine_diff_density_rms         0.126
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.980
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     796
_refine_ls_number_reflns         9102
_refine_ls_number_restraints     76
_refine_ls_restrained_S_all      0.984
_refine_ls_R_factor_all          0.1940
_refine_ls_R_factor_gt           0.1532
_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)+(0.1000P)²+80.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3562
_refine_ls_wR_factor_ref         0.3802
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6050
_reflns_number_total             9102
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3ee01690k2.cif
_cod_data_source_block           1_sq
_cod_depositor_comments
'Adding full bibliography for 1570145--1570149.cif.'
_cod_original_cell_volume        3983.4(12)
_cod_database_code               1570148
_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_max   0.907
_shelx_estimated_absorpt_t_min   0.889
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 C02G-C02E
 1.6 with sigma of 0.02
 C02M-C02K
 1.6 with sigma of 0.02
 C90-C02A = C02P-C02G
 1.6 with sigma of 0.02
 C3-C10
 1.6 with sigma of 0.02
 C02I-C02F = C02O-C02I
 1.6 with sigma of 0.02
 O1-C10
 2.2 with sigma of 0.02
 C2-C10
 2.2 with sigma of 0.02
 H01P-H01J
 2 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C3) \\sim Ueq, Uanis(C2) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(O1) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C90) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(C90) \\sim Ueq, Uanis(C02M) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C02A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C00Y) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C02P) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C02O) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C02G) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C025) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C10) = Uanis(C3)
Uanis(C02G) = Uanis(C02E)
Uanis(C02A) = Uanis(C90)
Uanis(C02K) = Uanis(C01W)
Uanis(C02O) = Uanis(C02F) = Uanis(C02I)
Uanis(C028) = Uanis(C026)
Uanis(C01Y) = Uanis(C02A)
Uanis(C02K) = Uanis(C02M)
Uanis(C026) = Uanis(C02E)
Uanis(C021) = Uanis(C024)
Uanis(C027) = Uanis(C024)
Uanis(C022) = Uanis(C02F)
4.a Ternary CH refined with riding coordinates:
 C01X(H01X), C022(H022)
4.b Secondary CH2 refined with riding coordinates:
 C01D(H01A,H01B), C01H(H01C,H01D), C01M(H01E,H01F), C01R(H01G,H01H), C01T(H01I,
 H01J), C01W(H01K,H01M), C01Y(H01N,H01O), C01Z(H01P,H01Q), C020(H02A,H02B),
 C021(H02C,H02D), C024(H02E,H02F), C025(H02G,H02H), C026(H02I,H02J), C027(H02K,
 H02L), C028(H02M,H02N), C02A(H02O,H02P), C02B(H02Q,H02R), C02E(H02S,H02T),
 C02F(H02U,H02V), C02G(H02W,H02X), C02I(H02Y,H), C02K(H02Z,HA), C02O(H02,HB),
 C3(H3A,H3B)
4.c Aromatic/amide H refined with riding coordinates:
 C00E(H00E), C00J(H00J), C00L(H00L), C00Z(H00Z), C01L(H01L), C01V(H01V)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
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 0.6510(4) 0.0465(2) 0.82497(17) 0.0693(11) Uani 1 1 d . . . . .
S002 S 0.7684(4) 0.2504(2) 0.40339(16) 0.0682(11) Uani 1 1 d . . . . .
S003 S 0.5944(4) -0.0978(2) 0.63910(16) 0.0687(11) Uani 1 1 d . . . . .
S004 S 0.8140(4) 0.4512(2) 0.54164(17) 0.0684(11) Uani 1 1 d . . . . .
S005 S 0.6746(4) -0.0444(2) 0.40966(17) 0.0767(12) Uani 1 1 d . . . . .
Cl06 Cl 0.7163(4) 0.0687(3) 1.27681(16) 0.0815(12) Uani 1 1 d . . . . .
Cl07 Cl 0.8182(4) 0.2257(3) 1.23054(18) 0.0895(13) Uani 1 1 d . . . . .
Cl08 Cl 0.9462(4) 0.9057(3) 0.7226(2) 0.0913(13) Uani 1 1 d . . . . .
Cl09 Cl 0.9676(5) 0.9816(2) 0.5988(2) 0.0942(14) Uani 1 1 d . . . . .
O00A O 0.7200(10) 0.1024(6) 0.9572(5) 0.082(3) Uani 1 1 d . . . . .
O00B O 0.8760(12) 0.5987(6) 0.6020(5) 0.093(4) Uani 1 1 d . . . . .
C00C C 0.6866(13) 0.0508(9) 0.9881(7) 0.067(4) Uani 1 1 d . . . . .
N00D N 0.6810(12) 0.1248(7) 0.6753(5) 0.069(3) Uani 1 1 d . . . . .
C00E C 0.5981(14) -0.0741(9) 0.8961(7) 0.066(4) Uani 1 1 d . . . . .
H00E H 0.568372 -0.128938 0.890815 0.079 Uiso 1 1 calc R U . . .
N00F N 0.7109(12) 0.0489(7) 0.4158(5) 0.067(3) Uani 1 1 d . . . . .
N00G N 0.7271(12) 0.2563(7) 0.5819(5) 0.073(4) Uani 1 1 d . . . . .
C00H C 0.7100(14) 0.0667(9) 1.0619(7) 0.066(4) Uani 1 1 d . . . . .
C00I C 0.6018(12) -0.0654(8) 0.7236(6) 0.057(4) Uani 1 1 d . . . . .
C00J C 0.7569(15) 0.1358(10) 1.1060(7) 0.074(4) Uani 1 1 d . . . . .
H00J H 0.790111 0.182767 1.091993 0.088 Uiso 1 1 calc R U . . .
C00K C 0.6364(14) 0.0156(9) 0.7420(6) 0.064(4) Uani 1 1 d . . . . .
C00L C 0.6640(14) -0.0052(9) 1.1475(7) 0.067(4) Uani 1 1 d . . . . .
H00L H 0.637507 -0.052349 1.162305 0.081 Uiso 1 1 calc R U . . .
C00M C 0.6246(15) -0.0345(9) 0.9612(6) 0.065(4) Uani 1 1 d . . . . .
N00N N 0.6470(12) -0.0536(7) 0.4816(5) 0.069(3) Uani 1 1 d . . . . .
C00O C 0.9375(16) 0.7140(9) 0.4126(8) 0.086(6) Uani 1 1 d . . . . .
C00P C 0.7453(13) 0.2223(8) 0.4769(6) 0.057(3) Uani 1 1 d . . . . .
C00Q C 0.7880(13) 0.3447(9) 0.4390(6) 0.065(4) Uani 1 1 d . . . . .
C00R C 0.4816(18) -0.2047(10) 0.9584(8) 0.079(5) Uani 1 1 d . . . . .
C00S C 0.9154(15) 0.7012(9) 0.4693(8) 0.076(5) Uani 1 1 d . . . . .
C00T C 0.5828(14) -0.1033(9) 0.7757(6) 0.070(4) Uani 1 1 d . . . . .
C00U C 0.6812(15) 0.1203(9) 0.6092(6) 0.070(4) Uani 1 1 d . . . . .
C00V C 0.6503(14) 0.0504(9) 0.6874(7) 0.067(4) Uani 1 1 d . . . . .
C00W C 0.6335(14) -0.0025(8) 0.6290(6) 0.061(4) Uani 1 1 d . . . . .
C00X C 0.6018(16) -0.0694(9) 1.0188(7) 0.073(4) Uani 1 1 d . . . . .
C00Y C 0.7058(13) 0.1764(8) 0.5684(6) 0.056(3) Uani 1 1 d . U . . .
C00Z C 0.8706(15) 0.5564(10) 0.4561(8) 0.080(5) Uani 1 1 d . . . . .
H00Z H 0.883847 0.559519 0.413331 0.096 Uiso 1 1 calc R U . . .
C010 C 0.8869(15) 0.6292(9) 0.4937(7) 0.074(5) Uani 1 1 d . . . . .
N011 N 0.4971(17) -0.1936(9) 1.1235(7) 0.111(6) Uani 1 1 d . . . . .
C012 C 0.7555(15) 0.1369(9) 1.1738(7) 0.074(4) Uani 1 1 d . . . . .
C013 C 0.8240(14) 0.4167(8) 0.4157(7) 0.063(4) Uani 1 1 d . . . . .
C014 C 0.6648(15) 0.0179(9) 0.5134(6) 0.066(4) Uani 1 1 d . . . . .
C015 C 0.7523(13) 0.2845(9) 0.5255(6) 0.066(4) Uani 1 1 d . . . . .
C016 C 0.6063(13) -0.0492(8) 0.8356(7) 0.065(4) Uani 1 1 d . . . . .
C017 C 0.9199(14) 0.7608(10) 0.5261(7) 0.071(4) Uani 1 1 d . . . . .
C018 C 0.6572(15) -0.0047(8) 1.0799(6) 0.069(4) Uani 1 1 d . . . . .
C019 C 0.7809(15) 0.3565(9) 0.5068(7) 0.071(4) Uani 1 1 d . . . . .
C01A C 0.7006(14) 0.0777(9) 0.4762(6) 0.064(4) Uani 1 1 d . . . . .
C01B C 0.6525(14) 0.0407(8) 0.5796(6) 0.064(4) Uani 1 1 d . . . . .
N01C N 0.9523(16) 0.6156(9) 0.3166(7) 0.104(5) Uani 1 1 d . . . . .
C01D C 0.7076(17) 0.4181(10) 0.2981(8) 0.094(6) Uani 1 1 d . . . . .
H01A H 0.636870 0.369246 0.294223 0.113 Uiso 1 1 calc R U . . .
H01B H 0.684233 0.461931 0.316252 0.113 Uiso 1 1 calc R U . . .
C01E C 0.9445(15) 0.8821(9) 0.5912(8) 0.076(4) Uani 1 1 d . . . . .
N01F N 0.4342(18) -0.2520(10) 0.9126(8) 0.114(6) Uani 1 1 d . . . . .
C01G C 0.9472(16) 0.6577(10) 0.3590(9) 0.081(5) Uani 1 1 d . . . . .
C01H C 0.6574(19) -0.2220(11) 0.7727(9) 0.097(6) Uani 1 1 d . . . . .
H01C H 0.619961 -0.279367 0.758701 0.116 Uiso 1 1 calc R U . . .
H01D H 0.706602 -0.202878 0.741664 0.116 Uiso 1 1 calc R U . . .
C01I C 0.7129(15) 0.0690(10) 1.1932(7) 0.073(4) Uani 1 1 d . . . . .
C01J C 0.5394(17) -0.1429(9) 1.0195(7) 0.078(5) Uani 1 1 d . . . . .
C01K C 0.9046(13) 0.7273(9) 0.5808(8) 0.068(4) Uani 1 1 d . . . . .
C01L C 0.9373(16) 0.8396(9) 0.5326(9) 0.084(5) Uani 1 1 d . . . . .
H01L H 0.944204 0.863337 0.495256 0.101 Uiso 1 1 calc R U . . .
C01M C 0.5492(16) -0.1898(8) 0.7663(7) 0.074(5) Uani 1 1 d . . . . .
H01E H 0.486313 -0.214084 0.720808 0.089 Uiso 1 1 calc R U . . .
H01F H 0.504564 -0.206949 0.799625 0.089 Uiso 1 1 calc R U . . .
C01N C 0.5147(18) -0.1704(9) 1.0770(8) 0.082(5) Uani 1 1 d . . . . .
C01O C 0.9332(14) 0.8499(10) 0.6480(8) 0.079(5) Uani 1 1 d . . . . .
N01P N 0.9848(17) 0.8504(9) 0.3809(8) 0.113(6) Uani 1 1 d . . . . .
C01Q C 0.7209(13) 0.1542(8) 0.5036(6) 0.061(4) Uani 1 1 d . . . . .
C01R C 0.8330(15) 0.4188(8) 0.3474(7) 0.078(5) Uani 1 1 d . . . . .
H01G H 0.853763 0.373417 0.330165 0.093 Uiso 1 1 calc R U . . .
H01H H 0.904503 0.466285 0.349121 0.093 Uiso 1 1 calc R U . . .
C01S C 0.8388(14) 0.4783(9) 0.4669(8) 0.070(4) Uani 1 1 d . . . . .
C01T C 0.6784(18) 0.3032(8) 0.6240(7) 0.085(5) Uani 1 1 d . . . . .
H01I H 0.701936 0.356865 0.616579 0.102 Uiso 1 1 calc R U . . .
H01J H 0.717063 0.305445 0.672434 0.102 Uiso 1 1 calc DR U . . .
C01U C 0.8883(16) 0.6464(10) 0.5635(9) 0.086(5) Uani 1 1 d . . . . .
C01V C 0.9117(16) 0.7713(10) 0.6424(8) 0.081(5) Uani 1 1 d . . . . .
H01V H 0.901869 0.747607 0.679369 0.097 Uiso 1 1 calc R U . . .
C01W C 0.722(3) 0.4246(17) 0.2285(11) 0.172(6) Uani 1 1 d . . . . .
H01K H 0.801691 0.469057 0.234796 0.207 Uiso 1 1 calc R U . . .
H01M H 0.736309 0.377277 0.209724 0.207 Uiso 1 1 calc R U . . .
C01X C 0.850(3) 0.2284(11) 0.7546(12) 0.131(10) Uani 1 1 d . . . . .
H01X H 0.875427 0.250859 0.716974 0.157 Uiso 1 1 calc R U . . .
C01Y C 0.748(3) -0.200(2) 0.8433(17) 0.205(8) Uani 1 1 d . . . . .
H01N H 0.698541 -0.217250 0.874587 0.246 Uiso 1 1 calc R U . . .
H01O H 0.788110 -0.142486 0.856689 0.246 Uiso 1 1 calc R U . . .
C01Z C 0.724(2) 0.1863(10) 0.7308(8) 0.099(6) Uani 1 1 d . . . . .
H01P H 0.677451 0.222158 0.719076 0.119 Uiso 1 1 calc DR U . . .
H01Q H 0.698091 0.165174 0.768325 0.119 Uiso 1 1 calc R U . . .
C020 C 0.927(2) 0.1793(14) 0.7746(10) 0.133(10) Uani 1 1 d . . . . .
H02A H 0.902693 0.137242 0.734332 0.159 Uiso 1 1 calc R U . . .
H02B H 0.894793 0.154349 0.808928 0.159 Uiso 1 1 calc R U . . .
C021 C 0.900(3) 0.2979(15) 0.8192(12) 0.195(9) Uani 1 1 d . . . . .
H02C H 0.995769 0.316112 0.834432 0.233 Uiso 1 1 calc R U . . .
H02D H 0.875065 0.341472 0.805050 0.233 Uiso 1 1 calc R U . . .
C022 C 0.521(3) 0.262(2) 0.6025(17) 0.187(6) Uani 1 1 d . . . . .
H022 H 0.498909 0.209542 0.613127 0.224 Uiso 1 1 calc R U . . .
C023 C 0.9638(18) 0.7915(11) 0.3946(8) 0.090(5) Uani 1 1 d . . . . .
C024 C 0.853(3) 0.2800(15) 0.8803(12) 0.195(9) Uani 1 1 d . . . . .
H02E H 0.761279 0.244896 0.863429 0.233 Uiso 1 1 calc R U . . .
H02F H 0.903278 0.251866 0.905304 0.233 Uiso 1 1 calc R U . . .
C025 C 0.459(2) 0.2550(12) 0.5311(12) 0.118(7) Uani 1 1 d . U . . .
H02G H 0.367990 0.219992 0.519181 0.141 Uiso 1 1 calc R U . . .
H02H H 0.502137 0.230277 0.504270 0.141 Uiso 1 1 calc R U . . .
C026 C 0.441(3) 0.3260(17) 0.4384(16) 0.172(6) Uani 1 1 d . . . . .
H02I H 0.357112 0.286107 0.411131 0.207 Uiso 1 1 calc R U . . .
H02J H 0.511089 0.314332 0.424390 0.207 Uiso 1 1 calc R U . . .
C027 C 0.863(3) 0.3518(15) 0.9297(12) 0.195(9) Uani 1 1 d . . . . .
H02K H 0.805304 0.377603 0.906586 0.233 Uiso 1 1 calc R U . . .
H02L H 0.952266 0.389174 0.944546 0.233 Uiso 1 1 calc R U . . .
C028 C 0.460(3) 0.3300(17) 0.5110(16) 0.172(6) Uani 1 1 d . . . . .
H02M H 0.391907 0.345213 0.523722 0.207 Uiso 1 1 calc R U . . .
H02N H 0.544322 0.370909 0.536597 0.207 Uiso 1 1 calc R U . . .
C029 C 0.823(3) 0.328(2) 0.9929(14) 0.211(16) Uani 1 1 d . . . . .
C02A C 0.866(3) -0.2386(18) 0.8510(17) 0.205(8) Uani 1 1 d D U . . .
H02O H 0.919467 -0.212481 0.823969 0.246 Uiso 1 1 calc R U . . .
H02P H 0.920426 -0.217700 0.898748 0.246 Uiso 1 1 calc R U . . .
C02B C 1.076(2) 0.2070(18) 0.8022(14) 0.170(12) Uani 1 1 d . . . . .
H02Q H 1.114151 0.233012 0.769929 0.204 Uiso 1 1 calc R U . . .
H02R H 1.105664 0.245065 0.845667 0.204 Uiso 1 1 calc R U . . .
C02E C 0.443(3) 0.4064(17) 0.4313(14) 0.172(6) Uani 1 1 d D . . . .
H02S H 0.530736 0.445786 0.450600 0.207 Uiso 1 1 calc R U . . .
H02T H 0.382495 0.422145 0.451611 0.207 Uiso 1 1 calc R U . . .
C02F C 0.499(3) 0.3156(18) 0.6533(16) 0.187(6) Uani 1 1 d D . . . .
H02U H 0.458439 0.348336 0.628900 0.224 Uiso 1 1 calc R U . . .
H02V H 0.585409 0.350472 0.683128 0.224 Uiso 1 1 calc R U . . .
C02G C 0.397(3) 0.3907(16) 0.3538(14) 0.172(6) Uani 1 1 d D U . . .
H02W H 0.302334 0.364590 0.334236 0.207 Uiso 1 1 calc R U . . .
H02X H 0.442799 0.362254 0.332212 0.207 Uiso 1 1 calc R U . . .
C02I C 0.420(3) 0.2836(16) 0.6986(15) 0.187(6) Uani 1 1 d D . . . .
H02Y H 0.464907 0.255261 0.726834 0.224 Uiso 1 1 calc R U . . .
H H 0.336120 0.245137 0.669379 0.224 Uiso 1 1 calc R U . . .
C02K C 0.617(3) 0.4344(17) 0.1766(11) 0.172(6) Uani 1 1 d D . . . .
H02Z H 0.588936 0.475591 0.195568 0.207 Uiso 1 1 calc R U . . .
HA H 0.542211 0.385392 0.159337 0.207 Uiso 1 1 calc R U . . .
C02M C 0.678(3) 0.4589(17) 0.1163(11) 0.172(6) Uani 1 1 d D U . . .
C02O C 0.391(3) 0.3452(17) 0.7478(16) 0.187(6) Uani 1 1 d D U . . .
H02 H 0.298142 0.322907 0.744575 0.224 Uiso 1 1 calc R U . . .
HB H 0.401208 0.392047 0.728498 0.224 Uiso 1 1 calc R U . . .
C02P C 0.445(4) 0.4817(18) 0.354(2) 0.240(17) Uani 1 1 d D U . . .
C40 C 0.474(4) 0.376(3) 0.832(2) 0.27(2) Uani 1 1 d . . . . .
C3 C 1.119(4) 0.140(2) 0.813(2) 0.249(14) Uani 1 1 d D U . . .
H3A H 1.213658 0.160803 0.833739 0.299 Uiso 1 1 calc R U . . .
H3B H 1.102190 0.108036 0.767368 0.299 Uiso 1 1 calc R U . . .
C10 C 1.058(4) 0.082(2) 0.8571(19) 0.249(14) Uani 1 1 d D . . . .
C2 C 1.018(7) 0.028(4) 0.942(3) 0.39(4) Uani 1 1 d D U . . .
O1 O 1.075(5) 0.116(3) 0.964(2) 0.48(3) Uani 1 1 d D U . . .
C90 C 0.862(3) -0.3298(18) 0.8353(18) 0.205(8) Uani 1 1 d D U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 '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 0.3281 0.5435 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.2925 0.4295 '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
C00K S001 C016 90.9(7) . . ?
C00Q S002 C00P 89.4(6) . . ?
C00W S003 C00I 89.4(6) . . ?
C019 S004 C01S 90.5(7) . . ?
N00N S005 N00F 101.1(6) . . ?
O00A C00C C00H 122.8(14) . . ?
O00A C00C C00M 128.6(12) . . ?
C00H C00C C00M 108.6(11) . . ?
C00U N00D C00V 108.3(11) . . ?
C00U N00D C01Z 133.2(13) . . ?
C00V N00D C01Z 117.4(11) . . ?
C00M C00E H00E 113.7 . . ?
C00M C00E C016 132.6(14) . . ?
C016 C00E H00E 113.7 . . ?
C01A N00F S005 106.3(9) . . ?
C00Y N00G C015 107.4(11) . . ?
C00Y N00G C01T 131.6(11) . . ?
C015 N00G C01T 115.3(12) . . ?
C00J C00H C00C 128.8(13) . . ?
C00J C00H C018 122.9(12) . . ?
C018 C00H C00C 107.8(13) . . ?
C00K C00I S003 112.7(9) . . ?
C00T C00I S003 133.4(12) . . ?
C00T C00I C00K 113.9(12) . . ?
C00H C00J H00J 120.7 . . ?
C00H C00J C012 118.5(14) . . ?
C012 C00J H00J 120.7 . . ?
C00I C00K S001 112.1(10) . . ?
C00V C00K S001 136.3(12) . . ?
C00V C00K C00I 111.6(12) . . ?
C018 C00L H00L 121.7 . . ?
C018 C00L C01I 116.6(13) . . ?
C01I C00L H00L 121.7 . . ?
C00E C00M C00C 127.1(12) . . ?
C00E C00M C00X 126.2(14) . . ?
C00X C00M C00C 106.6(11) . . ?
C014 N00N S005 105.8(9) . . ?
C00S C00O C01G 127.0(15) . . ?
C00S C00O C023 123.2(17) . . ?
C01G C00O C023 109.8(13) . . ?
C015 C00P S002 112.4(10) . . ?
C015 C00P C01Q 108.7(11) . . ?
C01Q C00P S002 138.9(11) . . ?
C013 C00Q S002 131.8(10) . . ?
C019 C00Q S002 115.1(10) . . ?
C019 C00Q C013 112.8(13) . . ?
N01F C00R C01J 178(2) . . ?
C00O C00S C010 129.6(17) . . ?
C00O C00S C017 126.1(15) . . ?
C010 C00S C017 104.3(13) . . ?
C00I C00T C016 110.7(13) . . ?
C00I C00T C01M 121.6(13) . . ?
C016 C00T C01M 127.6(12) . . ?
N00D C00U C00Y 134.0(14) . . ?
N00D C00U C01B 107.7(12) . . ?
C01B C00U C00Y 118.3(12) . . ?
N00D C00V C00K 137.2(13) . . ?
N00D C00V C00W 109.6(11) . . ?
C00K C00V C00W 113.2(14) . . ?
C00V C00W S003 113.1(10) . . ?
C00V C00W C01B 106.6(12) . . ?
C01B C00W S003 140.3(11) . . ?
C00M C00X C018 106.8(12) . . ?
C01J C00X C00M 129.5(14) . . ?
C01J C00X C018 123.6(12) . . ?
N00G C00Y C00U 130.9(11) . . ?
N00G C00Y C01Q 109.2(11) . . ?
C00U C00Y C01Q 119.8(13) . . ?
C010 C00Z H00Z 112.2 . . ?
C010 C00Z C01S 135.5(14) . . ?
C01S C00Z H00Z 112.2 . . ?
C00Z C010 C00S 124.5(14) . . ?
C00Z C010 C01U 126.2(14) . . ?
C01U C010 C00S 109.1(15) . . ?
C00J C012 Cl07 118.3(12) . . ?
C01I C012 Cl07 121.9(11) . . ?
C01I C012 C00J 119.6(15) . . ?
C00Q C013 C01R 122.6(13) . . ?
C01S C013 C00Q 108.8(12) . . ?
C01S C013 C01R 128.5(13) . . ?
N00N C014 C01A 114.7(11) . . ?
N00N C014 C01B 127.2(12) . . ?
C01A C014 C01B 118.1(13) . . ?
N00G C015 C00P 108.7(12) . . ?
C019 C015 N00G 136.4(14) . . ?
C019 C015 C00P 114.8(12) . . ?
C00E C016 S001 126.8(12) . . ?
C00E C016 C00T 120.8(13) . . ?
C00T C016 S001 112.3(10) . . ?
C01K C017 C00S 109.7(14) . . ?
C01K C017 C01L 118.3(16) . . ?
C01L C017 C00S 132.1(14) . . ?
C00H C018 C00X 110.0(11) . . ?
C00L C018 C00H 119.2(13) . . ?
C00L C018 C00X 130.7(13) . . ?
C00Q C019 S004 113.1(11) . . ?
C015 C019 S004 138.6(11) . . ?
C015 C019 C00Q 108.2(13) . . ?
N00F C01A C014 112.2(13) . . ?
N00F C01A C01Q 127.6(12) . . ?
C01Q C01A C014 120.2(12) . . ?
C00U C01B C014 121.3(12) . . ?
C00W C01B C00U 107.8(11) . . ?
C00W C01B C014 130.2(14) . . ?
H01A C01D H01B 108.0 . . ?
C01R C01D H01A 109.3 . . ?
C01R C01D H01B 109.3 . . ?
C01W C01D H01A 109.3 . . ?
C01W C01D H01B 109.3 . . ?
C01W C01D C01R 111.4(18) . . ?
C01L C01E Cl09 119.9(12) . . ?
C01L C01E C01O 122.3(16) . . ?
C01O C01E Cl09 117.8(13) . . ?
N01C C01G C00O 178(2) . . ?
H01C C01H H01D 107.8 . . ?
C01M C01H H01C 109.0 . . ?
C01M C01H H01D 109.0 . . ?
C01Y C01H H01C 109.0 . . ?
C01Y C01H H01D 109.0 . . ?
C01Y C01H C01M 113(2) . . ?
C00L C01I Cl06 116.8(11) . . ?
C012 C01I Cl06 120.5(13) . . ?
C012 C01I C00L 122.8(12) . . ?
C00X C01J C00R 122.5(12) . . ?
C00X C01J C01N 125.6(14) . . ?
C01N C01J C00R 111.8(13) . . ?
C017 C01K C01U 109.2(15) . . ?
C017 C01K C01V 121.6(16) . . ?
C01V C01K C01U 129.1(14) . . ?
C017 C01L H01L 119.8 . . ?
C01E C01L C017 120.4(15) . . ?
C01E C01L H01L 119.8 . . ?
C00T C01M C01H 118.2(14) . . ?
C00T C01M H01E 107.8 . . ?
C00T C01M H01F 107.8 . . ?
C01H C01M H01E 107.8 . . ?
C01H C01M H01F 107.8 . . ?
H01E C01M H01F 107.1 . . ?
N011 C01N C01J 178(2) . . ?
C01E C01O Cl08 121.3(14) . . ?
C01V C01O Cl08 120.1(13) . . ?
C01V C01O C01E 118.5(16) . . ?
C00P C01Q C00Y 105.9(12) . . ?
C01A C01Q C00P 132.3(12) . . ?
C01A C01Q C00Y 121.6(12) . . ?
C013 C01R C01D 112.6(14) . . ?
C013 C01R H01G 109.1 . . ?
C013 C01R H01H 109.1 . . ?
C01D C01R H01G 109.1 . . ?
C01D C01R H01H 109.1 . . ?
H01G C01R H01H 107.8 . . ?
C00Z C01S S004 124.8(13) . . ?
C013 C01S S004 114.7(11) . . ?
C013 C01S C00Z 120.4(14) . . ?
N00G C01T H01I 110.1 . . ?
N00G C01T H01J 110.1 . . ?
N00G C01T C022 108.1(16) . . ?
H01I C01T H01J 108.4 . . ?
C022 C01T H01I 110.1 . . ?
C022 C01T H01J 110.1 . . ?
O00B C01U C010 126.3(17) . . ?
O00B C01U C01K 126.2(16) . . ?
C01K C01U C010 107.5(14) . . ?
C01K C01V H01V 120.6 . . ?
C01O C01V C01K 118.8(15) . . ?
C01O C01V H01V 120.6 . . ?
C01D C01W H01K 107.5 . . ?
C01D C01W H01M 107.5 . . ?
H01K C01W H01M 107.0 . . ?
C02K C01W C01D 119(2) . . ?
C02K C01W H01K 107.5 . . ?
C02K C01W H01M 107.5 . . ?
C01Z C01X H01X 107.4 . . ?
C01Z C01X C020 111.2(19) . . ?
C01Z C01X C021 120(2) . . ?
C020 C01X H01X 107.4 . . ?
C020 C01X C021 103(3) . . ?
C021 C01X H01X 107.4 . . ?
C01H C01Y H01N 109.0 . . ?
C01H C01Y H01O 109.0 . . ?
C01H C01Y C02A 113(3) . . ?
H01N C01Y H01O 107.8 . . ?
C02A C01Y H01N 109.0 . . ?
C02A C01Y H01O 109.0 . . ?
N00D C01Z H01P 107.5 . . ?
N00D C01Z H01Q 107.5 . . ?
C01X C01Z N00D 119.3(18) . . ?
C01X C01Z H01P 107.5 . . ?
C01X C01Z H01Q 107.5 . . ?
H01P C01Z H01Q 107.0 . . ?
C01X C020 H02A 105.8 . . ?
C01X C020 H02B 105.8 . . ?
C01X C020 C02B 126(2) . . ?
H02A C020 H02B 106.2 . . ?
C02B C020 H02A 105.8 . . ?
C02B C020 H02B 105.8 . . ?
C01X C021 H02C 108.1 . . ?
C01X C021 H02D 108.1 . . ?
H02C C021 H02D 107.3 . . ?
C024 C021 C01X 117(2) . . ?
C024 C021 H02C 108.1 . . ?
C024 C021 H02D 108.1 . . ?
C01T C022 H022 109.1 . . ?
C025 C022 C01T 113(2) . . ?
C025 C022 H022 109.1 . . ?
C025 C022 C02F 119(3) . . ?
C02F C022 C01T 97(2) . . ?
C02F C022 H022 109.1 . . ?
N01P C023 C00O 179(2) . . ?
C021 C024 H02E 108.7 . . ?
C021 C024 H02F 108.7 . . ?
H02E C024 H02F 107.6 . . ?
C027 C024 C021 114(2) . . ?
C027 C024 H02E 108.7 . . ?
C027 C024 H02F 108.7 . . ?
C022 C025 H02G 108.6 . . ?
C022 C025 H02H 108.6 . . ?
C022 C025 C028 115(2) . . ?
H02G C025 H02H 107.6 . . ?
C028 C025 H02G 108.6 . . ?
C028 C025 H02H 108.6 . . ?
H02I C026 H02J 109.1 . . ?
C028 C026 H02I 111.2 . . ?
C028 C026 H02J 111.2 . . ?
C028 C026 C02E 103(2) . . ?
C02E C026 H02I 111.2 . . ?
C02E C026 H02J 111.2 . . ?
C024 C027 H02K 109.6 . . ?
C024 C027 H02L 109.6 . . ?
C024 C027 C029 110(2) . . ?
H02K C027 H02L 108.1 . . ?
C029 C027 H02K 109.6 . . ?
C029 C027 H02L 109.6 . . ?
C025 C028 H02M 108.9 . . ?
C025 C028 H02N 108.9 . . ?
C026 C028 C025 113(3) . . ?
C026 C028 H02M 108.9 . . ?
C026 C028 H02N 108.9 . . ?
H02M C028 H02N 107.7 . . ?
C01Y C02A H02O 104.2 . . ?
C01Y C02A H02P 104.2 . . ?
H02O C02A H02P 105.5 . . ?
C90 C02A C01Y 132(3) . . ?
C90 C02A H02O 104.2 . . ?
C90 C02A H02P 104.2 . . ?
C020 C02B H02Q 109.6 . . ?
C020 C02B H02R 109.6 . . ?
H02Q C02B H02R 108.1 . . ?
C3 C02B C020 110(3) . . ?
C3 C02B H02Q 109.6 . . ?
C3 C02B H02R 109.6 . . ?
C026 C02E H02S 112.2 . . ?
C026 C02E H02T 112.2 . . ?
C026 C02E C02G 98(2) . . ?
H02S C02E H02T 109.8 . . ?
C02G C02E H02S 112.2 . . ?
C02G C02E H02T 112.2 . . ?
C022 C02F H02U 107.2 . . ?
C022 C02F H02V 107.2 . . ?
C022 C02F C02I 120(3) . . ?
H02U C02F H02V 106.9 . . ?
C02I C02F H02U 107.2 . . ?
C02I C02F H02V 107.2 . . ?
C02E C02G H02W 113.2 . . ?
C02E C02G H02X 113.2 . . ?
C02E C02G C02P 92(2) . . ?
H02W C02G H02X 110.6 . . ?
C02P C02G H02W 113.2 . . ?
C02P C02G H02X 113.2 . . ?
C02F C02I H02Y 108.0 . . ?
C02F C02I H 108.0 . . ?
C02F C02I C02O 117(2) . . ?
H02Y C02I H 107.3 . . ?
C02O C02I H02Y 108.0 . . ?
C02O C02I H 108.0 . . ?
C01W C02K H02Z 110.6 . . ?
C01W C02K HA 110.6 . . ?
C01W C02K C02M 105(2) . . ?
H02Z C02K HA 108.8 . . ?
C02M C02K H02Z 110.6 . . ?
C02M C02K HA 110.6 . . ?
C02I C02O H02 106.8 . . ?
C02I C02O HB 106.8 . . ?
C02I C02O C40 122(3) . . ?
H02 C02O HB 106.7 . . ?
C40 C02O H02 106.8 . . ?
C40 C02O HB 106.8 . . ?
C02B C3 H3A 107.4 . . ?
C02B C3 H3B 107.4 . . ?
C02B C3 C10 120(4) . . ?
H3A C3 H3B 106.9 . . ?
C10 C3 H3A 107.4 . . ?
C10 C3 H3B 107.4 . . ?
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 C00K 1.709(12) . ?
S001 C016 1.748(14) . ?
S002 C00P 1.738(12) . ?
S002 C00Q 1.736(16) . ?
S003 C00I 1.767(13) . ?
S003 C00W 1.737(14) . ?
S004 C019 1.700(15) . ?
S004 C01S 1.762(14) . ?
S005 N00F 1.630(12) . ?
S005 N00N 1.630(10) . ?
Cl06 C01I 1.739(12) . ?
Cl07 C012 1.733(16) . ?
Cl08 C01O 1.706(18) . ?
Cl09 C01E 1.760(17) . ?
O00A C00C 1.237(16) . ?
O00B C01U 1.268(19) . ?
C00C C00H 1.475(19) . ?
C00C C00M 1.49(2) . ?
N00D C00U 1.376(16) . ?
N00D C00V 1.386(18) . ?
N00D C01Z 1.39(2) . ?
C00E H00E 0.9500 . ?
C00E C00M 1.375(19) . ?
C00E C016 1.415(18) . ?
N00F C01A 1.357(17) . ?
N00G C00Y 1.405(17) . ?
N00G C015 1.405(16) . ?
N00G C01T 1.477(19) . ?
C00H C00J 1.35(2) . ?
C00H C018 1.415(19) . ?
C00I C00K 1.406(19) . ?
C00I C00T 1.392(18) . ?
C00J H00J 0.9500 . ?
C00J C012 1.419(19) . ?
C00K C00V 1.397(18) . ?
C00L H00L 0.9500 . ?
C00L C018 1.398(18) . ?
C00L C01I 1.43(2) . ?
C00M C00X 1.478(18) . ?
N00N C014 1.336(18) . ?
C00O C00S 1.31(2) . ?
C00O C01G 1.48(3) . ?
C00O C023 1.49(2) . ?
C00P C015 1.407(19) . ?
C00P C01Q 1.421(18) . ?
C00Q C013 1.453(19) . ?
C00Q C019 1.432(18) . ?
C00R N01F 1.105(19) . ?
C00R C01J 1.46(2) . ?
C00S C010 1.46(2) . ?
C00S C017 1.50(2) . ?
C00T C016 1.42(2) . ?
C00T C01M 1.50(2) . ?
C00U C00Y 1.430(19) . ?
C00U C01B 1.43(2) . ?
C00V C00W 1.400(19) . ?
C00W C01B 1.403(18) . ?
C00X C018 1.493(19) . ?
C00X C01J 1.33(2) . ?
C00Y C01Q 1.434(18) . ?
C00Z H00Z 0.9500 . ?
C00Z C010 1.41(2) . ?
C00Z C01S 1.44(2) . ?
C010 C01U 1.45(2) . ?
N011 C01N 1.149(18) . ?
C012 C01I 1.36(2) . ?
C013 C01R 1.462(18) . ?
C013 C01S 1.40(2) . ?
C014 C01A 1.448(19) . ?
C014 C01B 1.449(18) . ?
C015 C019 1.403(19) . ?
C017 C01K 1.392(19) . ?
C017 C01L 1.40(2) . ?
C01A C01Q 1.386(19) . ?
N01C C01G 1.13(2) . ?
C01D H01A 0.9900 . ?
C01D H01B 0.9900 . ?
C01D C01R 1.54(2) . ?
C01D C01W 1.52(3) . ?
C01E C01L 1.34(2) . ?
C01E C01O 1.41(2) . ?
C01H H01C 0.9900 . ?
C01H H01D 0.9900 . ?
C01H C01M 1.51(2) . ?
C01H C01Y 1.50(3) . ?
C01J C01N 1.42(2) . ?
C01K C01U 1.44(2) . ?
C01K C01V 1.41(2) . ?
C01L H01L 0.9500 . ?
C01M H01E 0.9900 . ?
C01M H01F 0.9900 . ?
C01O C01V 1.38(2) . ?
N01P C023 1.13(2) . ?
C01R H01G 0.9900 . ?
C01R H01H 0.9900 . ?
C01T H01I 0.9900 . ?
C01T H01J 0.9900 . ?
C01T C022 1.64(3) . ?
C01V H01V 0.9500 . ?
C01W H01K 0.9900 . ?
C01W H01M 0.9900 . ?
C01W C02K 1.48(3) . ?
C01X H01X 1.0000 . ?
C01X C01Z 1.33(3) . ?
C01X C020 1.48(3) . ?
C01X C021 1.60(3) . ?
C01Y H01N 0.9900 . ?
C01Y H01O 0.9900 . ?
C01Y C02A 1.70(4) . ?
C01Z H01P 0.9900 . ?
C01Z H01Q 0.9900 . ?
C020 H02A 0.9900 . ?
C020 H02B 0.9900 . ?
C020 C02B 1.54(3) . ?
C021 H02C 0.9900 . ?
C021 H02D 0.9900 . ?
C021 C024 1.54(3) . ?
C022 H022 1.0000 . ?
C022 C025 1.46(3) . ?
C022 C02F 1.47(3) . ?
C024 H02E 0.9900 . ?
C024 H02F 0.9900 . ?
C024 C027 1.53(3) . ?
C025 H02G 0.9900 . ?
C025 H02H 0.9900 . ?
C025 C028 1.50(3) . ?
C026 H02I 0.9900 . ?
C026 H02J 0.9900 . ?
C026 C028 1.47(3) . ?
C026 C02E 1.51(3) . ?
C027 H02K 0.9900 . ?
C027 H02L 0.9900 . ?
C027 C029 1.57(3) . ?
C028 H02M 0.9900 . ?
C028 H02N 0.9900 . ?
C02A H02O 0.9900 . ?
C02A H02P 0.9900 . ?
C02A C90 1.660(19) . ?
C02B H02Q 0.9900 . ?
C02B H02R 0.9900 . ?
C02B C3 1.49(4) . ?
C02E H02S 0.9900 . ?
C02E H02T 0.9900 . ?
C02E C02G 1.535(18) . ?
C02F H02U 0.9900 . ?
C02F H02V 0.9900 . ?
C02F C02I 1.523(18) . ?
C02G H02W 0.9900 . ?
C02G H02X 0.9900 . ?
C02G C02P 1.606(19) . ?
C02I H02Y 0.9900 . ?
C02I H 0.9900 . ?
C02I C02O 1.607(18) . ?
C02K H02Z 0.9900 . ?
C02K HA 0.9900 . ?
C02K C02M 1.634(18) . ?
C02O H02 0.9900 . ?
C02O HB 0.9900 . ?
C02O C40 1.71(5) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C10 1.618(19) . ?
C2 O1 1.51(8) . ?
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
S001 C00K C00V N00D -1(3) . . . . ?
S001 C00K C00V C00W 176.7(13) . . . . ?
S002 C00P C015 N00G 177.5(10) . . . . ?
S002 C00P C015 C019 -2.3(17) . . . . ?
S002 C00P C01Q C00Y -176.6(13) . . . . ?
S002 C00P C01Q C01A -3(3) . . . . ?
S002 C00Q C013 C01R 10(2) . . . . ?
S002 C00Q C013 C01S -174.0(12) . . . . ?
S002 C00Q C019 S004 174.8(8) . . . . ?
S002 C00Q C019 C015 -3.1(17) . . . . ?
S003 C00I C00K S001 -177.0(7) . . . . ?
S003 C00I C00K C00V 2.9(16) . . . . ?
S003 C00I C00T C016 177.4(12) . . . . ?
S003 C00I C00T C01M 1(2) . . . . ?
S003 C00W C01B C00U 178.7(15) . . . . ?
S003 C00W C01B C014 -11(3) . . . . ?
S005 N00F C01A C014 1.2(15) . . . . ?
S005 N00F C01A C01Q -179.4(13) . . . . ?
S005 N00N C014 C01A 0.2(16) . . . . ?
S005 N00N C014 C01B -179.6(13) . . . . ?
Cl07 C012 C01I Cl06 1(2) . . . . ?
Cl07 C012 C01I C00L -178.2(12) . . . . ?
Cl08 C01O C01V C01K -178.4(12) . . . . ?
Cl09 C01E C01L C017 179.6(13) . . . . ?
Cl09 C01E C01O Cl08 -1.9(19) . . . . ?
Cl09 C01E C01O C01V 178.4(12) . . . . ?
O00A C00C C00H C00J 7(3) . . . . ?
O00A C00C C00H C018 178.7(15) . . . . ?
O00A C00C C00M C00E 4(3) . . . . ?
O00A C00C C00M C00X -178.4(16) . . . . ?
C00C C00H C00J C012 172.0(15) . . . . ?
C00C C00H C018 C00L -178.5(14) . . . . ?
C00C C00H C018 C00X 1.8(18) . . . . ?
C00C C00M C00X C018 -3.1(17) . . . . ?
C00C C00M C00X C01J 174.0(18) . . . . ?
N00D C00U C00Y N00G -7(3) . . . . ?
N00D C00U C00Y C01Q 168.7(16) . . . . ?
N00D C00U C01B C00W 0.7(18) . . . . ?
N00D C00U C01B C014 -170.5(14) . . . . ?
N00D C00V C00W S003 -179.9(10) . . . . ?
N00D C00V C00W C01B -0.9(17) . . . . ?
C00E C00M C00X C018 174.6(15) . . . . ?
C00E C00M C00X C01J -8(3) . . . . ?
N00F S005 N00N C014 0.5(12) . . . . ?
N00F C01A C01Q C00P 7(3) . . . . ?
N00F C01A C01Q C00Y 179.7(14) . . . . ?
N00G C00Y C01Q C00P -3.0(16) . . . . ?
N00G C00Y C01Q C01A -177.6(13) . . . . ?
N00G C015 C019 S004 7(3) . . . . ?
N00G C015 C019 C00Q -176.3(16) . . . . ?
N00G C01T C022 C025 -58(3) . . . . ?
N00G C01T C022 C02F 176.5(19) . . . . ?
C00H C00C C00M C00E -173.4(14) . . . . ?
C00H C00C C00M C00X 4.2(17) . . . . ?
C00H C00J C012 Cl07 179.0(13) . . . . ?
C00H C00J C012 C01I 3(2) . . . . ?
C00I S003 C00W C00V -0.3(12) . . . . ?
C00I S003 C00W C01B -178.8(19) . . . . ?
C00I C00K C00V N00D 179.6(17) . . . . ?
C00I C00K C00V C00W -3.2(19) . . . . ?
C00I C00T C016 S001 0.0(17) . . . . ?
C00I C00T C016 C00E -177.4(14) . . . . ?
C00I C00T C01M C01H 81.6(19) . . . . ?
C00J C00H C018 C00L -6(3) . . . . ?
C00J C00H C018 C00X 174.3(15) . . . . ?
C00J C012 C01I Cl06 177.4(12) . . . . ?
C00J C012 C01I C00L -2(3) . . . . ?
C00K S001 C016 C00E 178.2(14) . . . . ?
C00K S001 C016 C00T 0.9(12) . . . . ?
C00K C00I C00T C016 -1.3(19) . . . . ?
C00K C00I C00T C01M -178.2(14) . . . . ?
C00K C00V C00W S003 2.1(17) . . . . ?
C00K C00V C00W C01B -178.9(13) . . . . ?
C00M C00C C00H C00J -175.6(16) . . . . ?
C00M C00C C00H C018 -3.7(18) . . . . ?
C00M C00E C016 S001 -3(3) . . . . ?
C00M C00E C016 C00T 174.5(16) . . . . ?
C00M C00X C018 C00H 0.8(19) . . . . ?
C00M C00X C018 C00L -178.8(16) . . . . ?
C00M C00X C01J C00R 1(3) . . . . ?
C00M C00X C01J C01N -175.5(17) . . . . ?
N00N S005 N00F C01A -1.0(11) . . . . ?
N00N C014 C01A N00F -0.9(19) . . . . ?
N00N C014 C01A C01Q 179.6(13) . . . . ?
N00N C014 C01B C00U 176.6(15) . . . . ?
N00N C014 C01B C00W 8(3) . . . . ?
C00O C00S C010 C00Z -4(3) . . . . ?
C00O C00S C010 C01U 171.8(17) . . . . ?
C00O C00S C017 C01K -173.7(16) . . . . ?
C00O C00S C017 C01L 5(3) . . . . ?
C00P S002 C00Q C013 174.0(15) . . . . ?
C00P S002 C00Q C019 1.6(12) . . . . ?
C00P C015 C019 S004 -173.7(14) . . . . ?
C00P C015 C019 C00Q 3.3(19) . . . . ?
C00Q S002 C00P C015 0.3(11) . . . . ?
C00Q S002 C00P C01Q -179.7(17) . . . . ?
C00Q C013 C01R C01D 93.9(18) . . . . ?
C00Q C013 C01S S004 1.4(16) . . . . ?
C00Q C013 C01S C00Z -178.0(14) . . . . ?
C00S C010 C01U O00B -175.0(16) . . . . ?
C00S C010 C01U C01K 5.7(18) . . . . ?
C00S C017 C01K C01U -0.7(17) . . . . ?
C00S C017 C01K C01V 176.7(14) . . . . ?
C00S C017 C01L C01E -176.3(16) . . . . ?
C00T C00I C00K S001 2.0(17) . . . . ?
C00T C00I C00K C00V -178.1(13) . . . . ?
C00U N00D C00V C00K 178.7(18) . . . . ?
C00U N00D C00V C00W 1.3(18) . . . . ?
C00U N00D C01Z C01X -63(3) . . . . ?
C00U C00Y C01Q C00P -179.3(13) . . . . ?
C00U C00Y C01Q C01A 6(2) . . . . ?
C00V N00D C00U C00Y -179.8(17) . . . . ?
C00V N00D C00U C01B -1.2(17) . . . . ?
C00V N00D C01Z C01X 104(2) . . . . ?
C00V C00W C01B C00U 0.1(17) . . . . ?
C00V C00W C01B C014 170.2(15) . . . . ?
C00W S003 C00I C00K -1.5(11) . . . . ?
C00W S003 C00I C00T 179.8(16) . . . . ?
C00Y N00G C015 C00P 0.6(16) . . . . ?
C00Y N00G C015 C019 -179.7(17) . . . . ?
C00Y N00G C01T C022 -51(2) . . . . ?
C00Y C00U C01B C00W 179.5(14) . . . . ?
C00Y C00U C01B C014 8(2) . . . . ?
C00Z C010 C01U O00B 0(3) . . . . ?
C00Z C010 C01U C01K -178.8(15) . . . . ?
C010 C00S C017 C01K 4.0(17) . . . . ?
C010 C00S C017 C01L -176.8(17) . . . . ?
C010 C00Z C01S S004 -3(3) . . . . ?
C010 C00Z C01S C013 176.8(17) . . . . ?
C013 C00Q C019 S004 0.9(17) . . . . ?
C013 C00Q C019 C015 -176.9(13) . . . . ?
C014 C01A C01Q C00P -173.8(15) . . . . ?
C014 C01A C01Q C00Y -1(2) . . . . ?
C015 N00G C00Y C00U 177.3(15) . . . . ?
C015 N00G C00Y C01Q 1.5(16) . . . . ?
C015 N00G C01T C022 98.6(18) . . . . ?
C015 C00P C01Q C00Y 3.3(16) . . . . ?
C015 C00P C01Q C01A 177.1(15) . . . . ?
C016 S001 C00K C00I -1.6(12) . . . . ?
C016 S001 C00K C00V 178.5(17) . . . . ?
C016 C00E C00M C00C -8(3) . . . . ?
C016 C00E C00M C00X 175.1(16) . . . . ?
C016 C00T C01M C01H -94.7(19) . . . . ?
C017 C00S C010 C00Z 178.5(15) . . . . ?
C017 C00S C010 C01U -5.9(18) . . . . ?
C017 C01K C01U O00B 177.7(16) . . . . ?
C017 C01K C01U C010 -3.1(17) . . . . ?
C017 C01K C01V C01O 1(2) . . . . ?
C018 C00H C00J C012 1(2) . . . . ?
C018 C00L C01I Cl06 177.9(12) . . . . ?
C018 C00L C01I C012 -2(2) . . . . ?
C018 C00X C01J C00R 177.5(16) . . . . ?
C018 C00X C01J C01N 1(3) . . . . ?
C019 S004 C01S C00Z 178.6(14) . . . . ?
C019 S004 C01S C013 -0.8(13) . . . . ?
C019 C00Q C013 C01R -177.8(14) . . . . ?
C019 C00Q C013 C01S -1.5(18) . . . . ?
C01A C014 C01B C00U -3(2) . . . . ?
C01A C014 C01B C00W -172.2(15) . . . . ?
C01B C00U C00Y N00G 174.9(14) . . . . ?
C01B C00U C00Y C01Q -10(2) . . . . ?
C01B C014 C01A N00F 178.9(13) . . . . ?
C01B C014 C01A C01Q -1(2) . . . . ?
C01D C01W C02K C02M 167(2) . . . . ?
C01E C01O C01V C01K 1(2) . . . . ?
C01G C00O C00S C010 -4(3) . . . . ?
C01G C00O C00S C017 173.0(15) . . . . ?
C01H C01Y C02A C90 -58(5) . . . . ?
C01I C00L C018 C00H 6(2) . . . . ?
C01I C00L C018 C00X -174.0(16) . . . . ?
C01J C00X C018 C00H -176.4(17) . . . . ?
C01J C00X C018 C00L 4(3) . . . . ?
C01K C017 C01L C01E 3(2) . . . . ?
C01L C017 C01K C01U -179.9(14) . . . . ?
C01L C017 C01K C01V -3(2) . . . . ?
C01L C01E C01O Cl08 178.6(14) . . . . ?
C01L C01E C01O C01V -1(2) . . . . ?
C01M C00T C016 S001 176.7(14) . . . . ?
C01M C00T C016 C00E -1(2) . . . . ?
C01M C01H C01Y C02A 178(2) . . . . ?
C01O C01E C01L C017 -1(3) . . . . ?
C01Q C00P C015 N00G -2.5(16) . . . . ?
C01Q C00P C015 C019 177.7(13) . . . . ?
C01R C013 C01S S004 177.5(13) . . . . ?
C01R C013 C01S C00Z -2(2) . . . . ?
C01R C01D C01W C02K -173(2) . . . . ?
C01S S004 C019 C00Q -0.1(12) . . . . ?
C01S S004 C019 C015 176.8(19) . . . . ?
C01S C00Z C010 C00S -177.6(17) . . . . ?
C01S C00Z C010 C01U 8(3) . . . . ?
C01S C013 C01R C01D -81.8(19) . . . . ?
C01T N00G C00Y C00U -31(3) . . . . ?
C01T N00G C00Y C01Q 152.8(15) . . . . ?
C01T N00G C015 C00P -156.0(13) . . . . ?
C01T N00G C015 C019 24(3) . . . . ?
C01T C022 C025 C028 -71(3) . . . . ?
C01T C022 C02F C02I -129(3) . . . . ?
C01U C01K C01V C01O 177.3(15) . . . . ?
C01V C01K C01U O00B 1(3) . . . . ?
C01V C01K C01U C010 179.9(15) . . . . ?
C01W C01D C01R C013 177.0(17) . . . . ?
C01X C020 C02B C3 -177(3) . . . . ?
C01X C021 C024 C027 -159(3) . . . . ?
C01Y C01H C01M C00T 67(2) . . . . ?
C01Z N00D C00U C00Y -12(3) . . . . ?
C01Z N00D C00U C01B 166.2(18) . . . . ?
C01Z N00D C00V C00K 9(3) . . . . ?
C01Z N00D C00V C00W -168.4(15) . . . . ?
C01Z C01X C020 C02B 178(2) . . . . ?
C01Z C01X C021 C024 48(4) . . . . ?
C020 C01X C01Z N00D -58(3) . . . . ?
C020 C01X C021 C024 -76(3) . . . . ?
C020 C02B C3 C10 -53(5) . . . . ?
C021 C01X C01Z N00D -178.7(19) . . . . ?
C021 C01X C020 C02B -52(3) . . . . ?
C021 C024 C027 C029 -175(3) . . . . ?
C022 C025 C028 C026 159(3) . . . . ?
C022 C02F C02I C02O -175(3) . . . . ?
C023 C00O C00S C010 179.2(17) . . . . ?
C023 C00O C00S C017 -4(3) . . . . ?
C025 C022 C02F C02I 110(4) . . . . ?
C026 C02E C02G C02P -164(3) . . . . ?
C028 C026 C02E C02G -170(2) . . . . ?
C02E C026 C028 C025 179(2) . . . . ?
C02F C022 C025 C028 42(4) . . . . ?
C02F C02I C02O C40 -102(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 0.105 0.500 0.000 568.9 171.7 ?
2 0.345 0.117 0.729 24.7 1.2 ?
3 0.655 0.883 0.271 24.7 1.6 ?
