#------------------------------------------------------------------------------
#$Date: 2023-01-06 11:39:58 +0200 (Fri, 06 Jan 2023) $
#$Revision: 280173 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/76/1567669.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_1567669
loop_
_publ_author_name
'Luo, Zhenghui'
'Gao, Yuan'
'Lai, Hanjian'
'Li, Yuxiang'
'Wu, Ziang'
'Chen, Zhanxiang'
'Sun, Rui'
'Ren, Jiaqi'
'Zhang, Cai’e'
'He, Feng'
'Woo, HanYoung'
'Min, Jie'
'Yang, Chuluo'
_publ_section_title
;
 Asymmetric side-chain substitution enables a 3D network acceptor with
 hydrogen bond assisted crystal packing and enhanced electronic coupling
 for efficient organic solar cells
;
_journal_issue                   11
_journal_name_full               'Energy & Environmental Science'
_journal_page_first              4601
_journal_page_last               4611
_journal_paper_doi               10.1039/D2EE01848A
_journal_volume                  15
_journal_year                    2022
_chemical_formula_moiety         'C74 H40 F4 N8 O2 S5, O'
_chemical_formula_sum            'C74 H44 F4 N8 O3 S5'
_chemical_formula_weight         1329.47
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_block_doi                 10.5517/ccdc.csd.cc2bzdlb
_audit_creation_date             2022-01-06
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2022-05-22 deposited with the CCDC.	2022-09-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 109.688(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   23.7933(13)
_cell_length_b                   57.270(3)
_cell_length_c                   13.4957(7)
_cell_measurement_reflns_used    9287
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      58.99
_cell_measurement_theta_min      4.56
_cell_volume                     17314.8(16)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.0
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0417
_diffrn_reflns_av_unetI/netI     0.0268
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       63
_diffrn_reflns_limit_k_min       -63
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            93113
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        58.983
_diffrn_reflns_theta_max         58.983
_diffrn_reflns_theta_min         3.041
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.655
_exptl_absorpt_correction_T_max  0.7516
_exptl_absorpt_correction_T_min  0.5579
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1210 before and 0.0698 after correction.
The Ratio of minimum to maximum transmission is 0.7423.
The λ/2 correction factor is Not present.
;
_exptl_crystal_density_diffrn    1.020
_exptl_crystal_description       needle
_exptl_crystal_F_000             5472
_refine_diff_density_max         1.863
_refine_diff_density_min         -0.974
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     805
_refine_ls_number_reflns         12411
_refine_ls_number_restraints     38
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.1304
_refine_ls_R_factor_gt           0.1201
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2000P)²+100.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3265
_refine_ls_wR_factor_ref         0.3405
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10781
_reflns_number_total             12411
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2ee01848a2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 1567669--1567670.cif.'
_cod_original_cell_volume        17314.9(16)
_cod_database_code               1567669
_shelx_shelxl_version_number     2017/1
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C67-C58 = C58-C48 = C64-C59 = C59-C48 = C66-C64 = C66-C65
 1.54 with sigma of 0.02
 C69-C36 = C69-C68
 1.54 with sigma of 0.02
 C74-C72 = C74-C70 = C68-C70 = C69-C68 = C71-C69 = C73-C71
 1.54 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C74 \\sim N2: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C69) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C67) \\sim Ueq, Uanis(C72) \\sim Ueq, Uanis(C74) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(C68) = Uanis(C70) = Uanis(C74) = Uanis(C72)
Uanis(C58) = Uanis(C67)
4.a Ternary CH refined with riding coordinates:
 C48(H48), C69(H69)
4.b Secondary CH2 refined with riding coordinates:
 C24(H24A,H24B), C58(H58A,H58B), C59(H59A,H59B), C64(H64A,H64B), C66(H66A,
 H66B), C68(H68A,H68B), C70(H70A,H70B), C71(H71A,H71B), C74(H74A,H74B)
4.c Aromatic/amide H refined with riding coordinates:
 C13(H13), C18(H18), C21(H21), C23(H23), C30(H30), C42(H42), C45(H45),
 C47(H47), C50(H50), C51(H51), C52(H52), C57(H57), C61(H61), C62(H62)
4.d Idealised Me refined as rotating group:
 C65(H65A,H65B,H65C), C72(H72A,H72B,H72C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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
S1 S 0.37116(5) 0.75239(2) 0.84804(9) 0.0424(4) Uani 1 1 d . . . . .
S2 S 0.58603(6) 0.72409(2) 0.88899(10) 0.0479(4) Uani 1 1 d . . . . .
S3 S 0.21526(6) 0.71936(2) 0.86014(10) 0.0472(4) Uani 1 1 d . . . . .
S4 S 0.60052(7) 0.63414(3) 0.90202(11) 0.0562(4) Uani 1 1 d . . . . .
S5 S 0.48224(8) 0.57797(2) 0.87818(12) 0.0589(4) Uani 1 1 d . . . . .
F1 F -0.14537(15) 0.74211(9) 0.8978(3) 0.0833(13) Uani 1 1 d . . . . .
F2 F -0.10774(18) 0.69792(9) 0.8988(4) 0.0949(14) Uani 1 1 d . . . . .
N1 N 0.51722(19) 0.73046(8) 0.8753(3) 0.0430(10) Uani 1 1 d . . . . .
N2 N 0.34397(19) 0.68625(7) 0.8500(3) 0.0426(10) Uani 1 1 d . U . . .
N3 N 0.58362(19) 0.69581(8) 0.8907(3) 0.0470(11) Uani 1 1 d . . . . .
O1 O 0.10756(18) 0.71105(8) 0.8712(4) 0.0681(12) Uani 1 1 d . . . . .
N4 N 0.4340(2) 0.63937(7) 0.8700(3) 0.0454(10) Uani 1 1 d . . . . .
O2 O 0.4337(3) 0.53457(8) 0.8409(4) 0.0764(13) Uani 1 1 d . . . . .
C1 C 0.4895(2) 0.70986(9) 0.8701(3) 0.0393(11) Uani 1 1 d . . . . .
C2 C 0.3828(2) 0.72234(8) 0.8530(4) 0.0388(11) Uani 1 1 d . . . . .
C3 C 0.3325(2) 0.70968(8) 0.8502(4) 0.0410(11) Uani 1 1 d . . . . .
F3 F 0.4531(4) 0.42326(7) 0.8544(4) 0.138(3) Uani 1 1 d . . . . .
C4 C 0.5273(2) 0.69049(9) 0.8795(3) 0.0425(12) Uani 1 1 d . . . . .
C5 C 0.2026(2) 0.74973(9) 0.8550(4) 0.0469(12) Uani 1 1 d . . . . .
C6 C 0.4279(2) 0.70637(9) 0.8589(4) 0.0392(11) Uani 1 1 d . . . . .
F4 F 0.3520(4) 0.44729(9) 0.7922(5) 0.133(2) Uani 1 1 d . . . . .
C7 C 0.2515(2) 0.76229(9) 0.8447(4) 0.0460(12) Uani 1 1 d . . . . .
N5 N 0.1398(3) 0.81926(10) 0.9122(4) 0.0710(15) Uani 1 1 d . . . . .
C8 C 0.2983(2) 0.74760(9) 0.8487(4) 0.0429(12) Uani 1 1 d . . . . .
C9 C 0.2849(2) 0.72382(9) 0.8528(4) 0.0415(11) Uani 1 1 d . . . . .
C10 C 0.5036(2) 0.66728(9) 0.8791(4) 0.0423(12) Uani 1 1 d . . . . .
C11 C 0.2512(2) 0.78777(10) 0.8241(4) 0.0494(13) Uani 1 1 d . . . . .
C12 C 0.4422(2) 0.66343(9) 0.8671(4) 0.0418(11) Uani 1 1 d . . . . .
C13 C 0.1520(2) 0.76079(10) 0.8651(4) 0.0514(13) Uani 1 1 d . . . . .
H13 H 0.154854 0.777328 0.863952 0.062 Uiso 1 1 calc R . . . .
C14 C 0.4039(2) 0.68353(9) 0.8572(4) 0.0428(11) Uani 1 1 d . . . . .
C15 C 0.4871(3) 0.62886(10) 0.8802(4) 0.0483(13) Uani 1 1 d . . . . .
C16 C 0.0008(3) 0.75246(12) 0.8820(4) 0.0570(16) Uani 1 1 d . . . . .
C17 C 0.0993(2) 0.75342(10) 0.8761(4) 0.0491(13) Uani 1 1 d . . . . .
C18 C 0.2047(3) 0.79755(11) 0.7397(5) 0.0591(15) Uani 1 1 d . . . . .
H18 H 0.173097 0.788024 0.697068 0.071 Uiso 1 1 calc R . . . .
C19 C 0.5305(3) 0.64544(10) 0.8871(4) 0.0489(13) Uani 1 1 d . . . . .
N6 N -0.0465(3) 0.81513(12) 0.8711(4) 0.0773(17) Uani 1 1 d . . . . .
C20 C 0.0507(2) 0.76822(12) 0.8811(4) 0.0540(15) Uani 1 1 d . . . . .
C21 C 0.2972(3) 0.80158(11) 0.8829(5) 0.0586(15) Uani 1 1 d . . . . .
H21 H 0.328688 0.794745 0.938733 0.070 Uiso 1 1 calc R . . . .
C22 C 0.0995(3) 0.80695(13) 0.8975(4) 0.0614(17) Uani 1 1 d . . . . .
C23 C -0.0561(3) 0.75698(14) 0.8863(4) 0.0634(17) Uani 1 1 d . . . . .
H23 H -0.070280 0.772507 0.885533 0.076 Uiso 1 1 calc R . . . .
C24 C 0.3825(3) 0.62520(10) 0.8687(5) 0.0597(15) Uani 1 1 d . . . . .
H24A H 0.388765 0.609058 0.848414 0.072 Uiso 1 1 calc R . . . .
H24B H 0.346612 0.631415 0.813590 0.072 Uiso 1 1 calc R . . . .
C25 C 0.0189(2) 0.72941(12) 0.8819(4) 0.0574(15) Uani 1 1 d . . . . .
C26 C 0.5712(3) 0.60604(11) 0.8996(4) 0.0576(15) Uani 1 1 d . . . . .
C27 C 0.0493(3) 0.79223(12) 0.8847(4) 0.0561(15) Uani 1 1 d . . . . .
C28 C 0.0804(3) 0.72889(12) 0.8764(4) 0.0570(15) Uani 1 1 d . . . . .
C29 C 0.5102(3) 0.60580(10) 0.8877(4) 0.0546(14) Uani 1 1 d . . . . .
C30 C 0.2058(3) 0.82124(12) 0.7196(6) 0.0703(18) Uani 1 1 d . . . . .
H30 H 0.174605 0.828136 0.663416 0.084 Uiso 1 1 calc R . . . .
C31 C 0.4580(4) 0.49384(12) 0.8507(5) 0.079(2) Uani 1 1 d . . . . .
C32 C 0.5627(5) 0.49817(13) 0.9154(5) 0.083(2) Uani 1 1 d . . . . .
C33 C -0.0044(3) 0.80480(13) 0.8777(4) 0.0651(18) Uani 1 1 d . . . . .
C34 C -0.0906(3) 0.73827(15) 0.8917(5) 0.0671(19) Uani 1 1 d . . . . .
C35 C 0.5526(3) 0.56626(11) 0.8936(5) 0.0636(17) Uani 1 1 d . . . . .
C36 C 0.2941(3) 0.66974(12) 0.8263(6) 0.0723(19) Uani 1 1 d D . . . .
C37 C 0.4713(4) 0.51942(12) 0.8601(5) 0.072(2) Uani 1 1 d . . . . .
C38 C 0.5127(5) 0.48184(12) 0.8845(5) 0.084(3) Uani 1 1 d . . . . .
C39 C 0.5960(3) 0.58386(12) 0.9015(5) 0.0645(17) Uani 1 1 d . . . . .
C40 C 0.5366(4) 0.52183(11) 0.8968(5) 0.074(2) Uani 1 1 d . . . . .
C41 C 0.2991(3) 0.82549(12) 0.8633(6) 0.0719(18) Uani 1 1 d . . . . .
C42 C 0.2523(3) 0.83473(12) 0.7814(7) 0.078(2) Uani 1 1 d . . . . .
H42 H 0.252233 0.850982 0.767294 0.093 Uiso 1 1 calc R . . . .
C43 C 0.6670(6) 0.5083(2) 0.9976(9) 0.105(3) Uani 1 1 d . . . . .
C44 C -0.0717(3) 0.71611(17) 0.8920(5) 0.079(2) Uani 1 1 d . . . . .
N7 N 0.7079(5) 0.52092(17) 1.0363(9) 0.130(3) Uani 1 1 d . . . . .
C45 C 0.6735(4) 0.56784(13) 0.8325(7) 0.082(2) Uani 1 1 d . . . . .
H45 H 0.643107 0.560408 0.776797 0.098 Uiso 1 1 calc R . . . .
C46 C 0.6586(3) 0.58068(13) 0.9093(6) 0.078(2) Uani 1 1 d . . . . .
C47 C 0.5687(4) 0.54239(12) 0.9034(5) 0.0702(19) Uani 1 1 d . . . . .
H47 H 0.610160 0.539873 0.917489 0.084 Uiso 1 1 calc R . . . .
C48 C 0.3699(4) 0.62428(13) 0.9729(7) 0.093(3) Uani 1 1 d D . . . .
H48 H 0.363110 0.640462 0.994445 0.111 Uiso 1 1 calc R . . . .
C49 C 0.6201(5) 0.49243(15) 0.9564(7) 0.094(3) Uani 1 1 d . . . . .
C50 C 0.5120(6) 0.45677(14) 0.8852(6) 0.094(3) Uani 1 1 d . . . . .
H50 H 0.547481 0.447670 0.906355 0.113 Uiso 1 1 calc R . . . .
C51 C -0.0149(3) 0.71052(14) 0.8880(5) 0.0684(18) Uani 1 1 d . . . . .
H51 H -0.001153 0.694901 0.889326 0.082 Uiso 1 1 calc R . . . .
C52 C 0.4048(5) 0.48327(13) 0.8194(6) 0.089(3) Uani 1 1 d . . . . .
H52 H 0.368795 0.492036 0.797121 0.107 Uiso 1 1 calc R . . . .
C53 C 0.4040(6) 0.45854(17) 0.8207(6) 0.097(3) Uani 1 1 d . . . . .
C54 C 0.4556(7) 0.44689(15) 0.8525(7) 0.103(3) Uani 1 1 d . . . . .
C55 C 0.3518(4) 0.84040(17) 0.9284(8) 0.103(3) Uiso 1 1 d . . . . .
C56 C 0.7336(4) 0.56610(18) 0.8389(10) 0.111(3) Uani 1 1 d . . . . .
C57 C 0.7023(4) 0.5918(2) 0.9894(10) 0.139(5) Uani 1 1 d . . . . .
H57 H 0.691785 0.600920 1.039298 0.167 Uiso 1 1 calc R . . . .
C58 C 0.3104(6) 0.6095(2) 0.9493(14) 0.184(4) Uani 1 1 d D . . . .
H58A H 0.285012 0.612054 0.875172 0.221 Uiso 1 1 calc R . . . .
H58B H 0.320890 0.592683 0.957471 0.221 Uiso 1 1 calc R . . . .
C59 C 0.4210(5) 0.6137(2) 1.0557(7) 0.121(4) Uani 1 1 d D . . . .
H59A H 0.455970 0.624152 1.071492 0.145 Uiso 1 1 calc R . . . .
H59B H 0.431464 0.598672 1.029793 0.145 Uiso 1 1 calc R . . . .
N8 N 0.6580(6) 0.45005(16) 0.9714(9) 0.167(5) Uani 1 1 d . . . . .
C60 C 0.6405(6) 0.46871(17) 0.9646(8) 0.124(4) Uani 1 1 d . . . . .
C61 C 0.7753(5) 0.5767(2) 0.9191(15) 0.175(7) Uani 1 1 d . . . . .
H61 H 0.815816 0.575389 0.923387 0.210 Uiso 1 1 calc R . . . .
C62 C 0.7622(5) 0.5896(3) 0.9969(13) 0.200(9) Uani 1 1 d . . . . .
H62 H 0.793086 0.596649 1.053059 0.239 Uiso 1 1 calc R . . . .
C63 C 0.7487(7) 0.5523(3) 0.7537(13) 0.175(6) Uiso 1 1 d . . . . .
C64 C 0.4070(8) 0.6094(3) 1.1541(9) 0.170(6) Uani 1 1 d D . . . .
H64A H 0.437637 0.598770 1.199920 0.204 Uiso 1 1 calc R . . . .
H64B H 0.368045 0.601311 1.135300 0.204 Uiso 1 1 calc R . . . .
C65 C 0.3927(9) 0.6248(3) 1.3214(10) 0.213(9) Uani 1 1 d D . . . .
H65A H 0.354788 0.616359 1.304489 0.319 Uiso 1 1 calc GR . . . .
H65B H 0.390646 0.639167 1.359712 0.319 Uiso 1 1 calc GR . . . .
H65C H 0.425209 0.614965 1.365334 0.319 Uiso 1 1 calc GR . . . .
C66 C 0.4044(10) 0.6312(2) 1.2167(11) 0.228(10) Uani 1 1 d D . . . .
H66A H 0.372175 0.641571 1.173363 0.274 Uiso 1 1 calc R . . . .
H66B H 0.442657 0.639802 1.233874 0.274 Uiso 1 1 calc R . . . .
C67 C 0.2745(8) 0.6154(2) 1.0198(15) 0.184(4) Uani 1 1 d D U . . .
O3 O 0.0616(6) 0.7074(2) 0.3234(11) 0.220(5) Uiso 1 1 d . . . . .
C68 C 0.2738(5) 0.6696(3) 0.6452(9) 0.154(2) Uani 1 1 d D . . . .
H68A H 0.286992 0.653286 0.643340 0.184 Uiso 1 1 calc R . . . .
H68B H 0.310494 0.679240 0.670167 0.184 Uiso 1 1 calc R . . . .
C69 C 0.2467(5) 0.6707(2) 0.7270(9) 0.147(4) Uani 1 1 d D U . . .
H69 H 0.227511 0.686390 0.721942 0.176 Uiso 1 1 calc R . . . .
C70 C 0.2394(6) 0.6772(3) 0.5239(9) 0.154(2) Uani 1 1 d D . . . .
H70A H 0.258341 0.670141 0.476005 0.184 Uiso 1 1 calc R . . . .
H70B H 0.196781 0.672585 0.500690 0.184 Uiso 1 1 calc R . . . .
C71 C 0.1948(6) 0.6515(2) 0.7086(11) 0.150(5) Uani 1 1 d D . . . .
H71A H 0.167369 0.652016 0.634846 0.180 Uiso 1 1 calc R . . . .
H71B H 0.212252 0.635668 0.723371 0.180 Uiso 1 1 calc R . . . .
C72 C 0.2031(5) 0.7114(3) 0.4284(9) 0.154(2) Uani 1 1 d D U . . .
H72A H 0.203118 0.700218 0.373362 0.231 Uiso 1 1 calc GR . . . .
H72B H 0.213785 0.726909 0.410010 0.231 Uiso 1 1 calc GR . . . .
H72C H 0.163257 0.711926 0.434624 0.231 Uiso 1 1 calc GR . . . .
C73 C 0.1605(9) 0.6576(4) 0.7858(15) 0.208(7) Uiso 1 1 d D . . . .
C74 C 0.2465(6) 0.7040(3) 0.5285(9) 0.154(2) Uani 1 1 d D U . . .
H74A H 0.236937 0.710676 0.588660 0.184 Uiso 1 1 calc R . . . .
H74B H 0.287468 0.708697 0.533875 0.184 Uiso 1 1 calc R . . . .
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'
F F 0.0727 0.0534 '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'
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
C2 S1 C8 89.4(2) . . ?
N3 S2 N1 100.7(2) . . ?
C9 S3 C5 90.4(3) . . ?
C19 S4 C26 88.8(3) . . ?
C29 S5 C35 90.9(3) . . ?
C1 N1 S2 105.5(4) . . ?
C3 N2 C14 107.8(4) . . ?
C3 N2 C36 119.0(5) . . ?
C14 N2 C36 132.3(5) . . ?
C4 N3 S2 105.4(4) . . ?
C12 N4 C24 132.1(4) . . ?
C15 N4 C12 107.8(4) . . ?
C15 N4 C24 120.0(4) . . ?
N1 C1 C4 113.7(5) . . ?
N1 C1 C6 126.4(5) . . ?
C4 C1 C6 119.9(5) . . ?
C3 C2 S1 113.1(4) . . ?
C3 C2 C6 107.4(4) . . ?
C6 C2 S1 139.6(4) . . ?
N2 C3 C2 110.0(4) . . ?
N2 C3 C9 136.8(5) . . ?
C2 C3 C9 113.1(4) . . ?
N3 C4 C1 114.7(5) . . ?
N3 C4 C10 126.0(5) . . ?
C1 C4 C10 119.2(5) . . ?
C7 C5 S3 111.8(4) . . ?
C13 C5 S3 125.5(4) . . ?
C13 C5 C7 122.7(5) . . ?
C2 C6 C1 130.9(5) . . ?
C2 C6 C14 107.8(4) . . ?
C14 C6 C1 121.2(5) . . ?
C5 C7 C11 124.5(5) . . ?
C8 C7 C5 111.4(5) . . ?
C8 C7 C11 124.0(5) . . ?
C7 C8 S1 133.5(4) . . ?
C7 C8 C9 113.7(5) . . ?
C9 C8 S1 112.8(4) . . ?
C3 C9 S3 136.1(4) . . ?
C3 C9 C8 111.4(4) . . ?
C8 C9 S3 112.5(4) . . ?
C12 C10 C4 121.7(5) . . ?
C19 C10 C4 131.1(5) . . ?
C19 C10 C12 107.2(5) . . ?
C18 C11 C7 119.6(5) . . ?
C21 C11 C7 120.5(5) . . ?
C21 C11 C18 119.8(5) . . ?
N4 C12 C10 107.2(4) . . ?
N4 C12 C14 134.4(5) . . ?
C10 C12 C14 118.3(5) . . ?
C17 C13 C5 135.4(6) . . ?
N2 C14 C6 106.9(4) . . ?
N2 C14 C12 133.4(5) . . ?
C6 C14 C12 119.6(5) . . ?
N4 C15 C19 110.4(5) . . ?
N4 C15 C29 137.8(5) . . ?
C19 C15 C29 111.8(5) . . ?
C23 C16 C20 132.2(6) . . ?
C25 C16 C20 108.9(5) . . ?
C25 C16 C23 118.8(6) . . ?
C13 C17 C20 126.4(6) . . ?
C13 C17 C28 125.5(5) . . ?
C20 C17 C28 107.9(5) . . ?
C30 C18 C11 119.1(6) . . ?
C10 C19 S4 138.0(5) . . ?
C15 C19 S4 114.7(4) . . ?
C15 C19 C10 107.3(5) . . ?
C17 C20 C16 107.2(5) . . ?
C27 C20 C16 125.0(5) . . ?
C27 C20 C17 127.9(6) . . ?
C11 C21 C41 121.9(6) . . ?
N5 C22 C27 176.8(6) . . ?
C34 C23 C16 117.6(7) . . ?
N4 C24 C48 115.4(6) . . ?
C16 C25 C28 109.3(6) . . ?
C51 C25 C16 124.2(6) . . ?
C51 C25 C28 126.5(6) . . ?
C29 C26 S4 113.6(4) . . ?
C39 C26 S4 132.3(5) . . ?
C39 C26 C29 114.0(6) . . ?
C20 C27 C22 124.5(5) . . ?
C20 C27 C33 121.9(6) . . ?
C22 C27 C33 113.6(6) . . ?
O1 C28 C17 128.9(5) . . ?
O1 C28 C25 124.5(6) . . ?
C17 C28 C25 106.6(6) . . ?
C15 C29 S5 136.7(5) . . ?
C26 C29 S5 112.1(4) . . ?
C26 C29 C15 111.0(5) . . ?
C42 C30 C18 119.7(6) . . ?
C38 C31 C37 107.7(8) . . ?
C52 C31 C37 128.4(8) . . ?
C52 C31 C38 123.8(7) . . ?
C38 C32 C40 106.5(8) . . ?
C49 C32 C38 125.7(8) . . ?
C49 C32 C40 127.7(9) . . ?
N6 C33 C27 178.6(8) . . ?
F1 C34 C23 119.0(7) . . ?
C44 C34 F1 118.8(7) . . ?
C44 C34 C23 122.3(6) . . ?
C39 C35 S5 112.3(4) . . ?
C47 C35 S5 126.8(6) . . ?
C47 C35 C39 120.8(7) . . ?
C69 C36 N2 120.2(7) . . ?
O2 C37 C31 124.4(8) . . ?
O2 C37 C40 128.7(7) . . ?
C40 C37 C31 106.9(7) . . ?
C31 C38 C32 110.9(7) . . ?
C31 C38 C50 118.7(9) . . ?
C50 C38 C32 130.5(9) . . ?
C26 C39 C35 110.6(6) . . ?
C26 C39 C46 121.7(7) . . ?
C35 C39 C46 127.6(6) . . ?
C37 C40 C32 107.9(7) . . ?
C47 C40 C32 125.2(8) . . ?
C47 C40 C37 126.6(6) . . ?
C21 C41 C55 120.8(7) . . ?
C42 C41 C21 117.2(6) . . ?
C42 C41 C55 122.0(7) . . ?
C30 C42 C41 122.4(6) . . ?
N7 C43 C49 176.7(10) . . ?
F2 C44 C51 117.4(8) . . ?
C34 C44 F2 120.0(6) . . ?
C34 C44 C51 122.6(7) . . ?
C56 C45 C46 119.6(8) . . ?
C45 C46 C39 120.8(7) . . ?
C57 C46 C39 118.6(7) . . ?
C57 C46 C45 120.5(8) . . ?
C40 C47 C35 133.4(8) . . ?
C24 C48 C58 105.7(8) . . ?
C59 C48 C24 110.0(6) . . ?
C59 C48 C58 112.5(9) . . ?
C32 C49 C43 125.0(8) . . ?
C32 C49 C60 122.6(11) . . ?
C43 C49 C60 112.4(10) . . ?
C54 C50 C38 114.7(9) . . ?
C25 C51 C44 114.5(7) . . ?
C31 C52 C53 117.6(10) . . ?
F4 C53 C52 119.7(10) . . ?
F4 C53 C54 121.0(10) . . ?
C54 C53 C52 119.3(10) . . ?
F3 C54 C50 116.5(11) . . ?
C53 C54 F3 117.7(12) . . ?
C53 C54 C50 125.9(9) . . ?
C45 C56 C63 118.7(11) . . ?
C61 C56 C45 118.5(9) . . ?
C61 C56 C63 122.8(11) . . ?
C46 C57 C62 119.8(10) . . ?
C67 C58 C48 114.1(11) . . ?
C48 C59 C64 111.5(10) . . ?
N8 C60 C49 178.4(16) . . ?
C56 C61 C62 123.6(10) . . ?
C57 C62 C61 118.0(11) . . ?
C59 C64 C66 115.0(12) . . ?
C64 C66 C65 111.1(11) . . ?
C69 C68 C70 123.5(11) . . ?
C36 C69 C68 107.3(10) . . ?
C36 C69 C71 116.1(9) . . ?
C68 C69 C71 111.6(11) . . ?
C74 C70 C68 102.3(10) . . ?
C73 C71 C69 106.9(13) . . ?
C72 C74 C70 102.5(11) . . ?
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
S1 C2 1.740(5) . ?
S1 C8 1.758(5) . ?
S2 N1 1.626(4) . ?
S2 N3 1.621(5) . ?
S3 C5 1.762(5) . ?
S3 C9 1.713(5) . ?
S4 C19 1.735(6) . ?
S4 C26 1.750(7) . ?
S5 C29 1.715(6) . ?
S5 C35 1.751(7) . ?
F1 C34 1.352(7) . ?
F2 C44 1.372(9) . ?
N1 C1 1.341(7) . ?
N2 C3 1.369(6) . ?
N2 C14 1.406(7) . ?
N2 C36 1.466(7) . ?
N3 C4 1.332(7) . ?
O1 C28 1.224(8) . ?
N4 C12 1.394(7) . ?
N4 C15 1.362(7) . ?
N4 C24 1.466(7) . ?
O2 C37 1.209(9) . ?
C1 C4 1.406(7) . ?
C1 C6 1.437(7) . ?
C2 C3 1.388(7) . ?
C2 C6 1.392(7) . ?
C3 C9 1.402(7) . ?
F3 C54 1.355(9) . ?
C4 C10 1.444(7) . ?
C5 C7 1.413(8) . ?
C5 C13 1.407(8) . ?
C6 C14 1.424(7) . ?
F4 C53 1.331(12) . ?
C7 C8 1.382(8) . ?
C7 C11 1.485(8) . ?
N5 C22 1.152(9) . ?
C8 C9 1.404(7) . ?
C10 C12 1.430(7) . ?
C10 C19 1.393(7) . ?
C11 C18 1.409(8) . ?
C11 C21 1.366(8) . ?
C12 C14 1.446(7) . ?
C13 C17 1.379(8) . ?
C15 C19 1.383(8) . ?
C15 C29 1.421(8) . ?
C16 C20 1.496(9) . ?
C16 C23 1.398(8) . ?
C16 C25 1.389(9) . ?
C17 C20 1.452(8) . ?
C17 C28 1.476(9) . ?
C18 C30 1.385(9) . ?
N6 C33 1.142(8) . ?
C20 C27 1.377(9) . ?
C21 C41 1.398(9) . ?
C22 C27 1.423(10) . ?
C23 C34 1.366(10) . ?
C24 C48 1.535(10) . ?
C25 C28 1.488(8) . ?
C25 C51 1.367(10) . ?
C26 C29 1.407(9) . ?
C26 C39 1.397(8) . ?
C27 C33 1.441(9) . ?
C30 C42 1.377(11) . ?
C31 C37 1.495(10) . ?
C31 C38 1.406(12) . ?
C31 C52 1.336(12) . ?
C32 C38 1.460(12) . ?
C32 C40 1.476(9) . ?
C32 C49 1.330(13) . ?
C34 C44 1.346(11) . ?
C35 C39 1.420(10) . ?
C35 C47 1.414(9) . ?
C36 C69 1.433(11) . ?
C37 C40 1.470(11) . ?
C38 C50 1.436(10) . ?
C39 C46 1.468(10) . ?
C40 C47 1.390(11) . ?
C41 C42 1.383(10) . ?
C41 C55 1.526(12) . ?
C43 N7 1.182(14) . ?
C43 C49 1.401(16) . ?
C44 C51 1.408(10) . ?
C45 C46 1.410(10) . ?
C45 C56 1.408(12) . ?
C46 C57 1.377(12) . ?
C48 C58 1.588(12) . ?
C48 C59 1.477(11) . ?
C49 C60 1.434(12) . ?
C50 C54 1.386(15) . ?
C52 C53 1.417(12) . ?
C53 C54 1.334(14) . ?
C56 C61 1.341(16) . ?
C56 C63 1.536(19) . ?
C57 C62 1.401(16) . ?
C58 C67 1.515(14) . ?
C59 C64 1.494(11) . ?
N8 C60 1.139(11) . ?
C61 C62 1.402(18) . ?
C64 C66 1.521(14) . ?
C65 C66 1.574(14) . ?
C68 C69 1.456(11) . ?
C68 C70 1.623(13) . ?
C69 C71 1.607(12) . ?
C70 C74 1.546(14) . ?
C71 C73 1.563(15) . ?
C72 C74 1.458(13) . ?
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
S1 C2 C3 N2 177.5(3) . . . . ?
S1 C2 C3 C9 -5.0(5) . . . . ?
S1 C2 C6 C1 4.4(9) . . . . ?
S1 C2 C6 C14 -178.5(4) . . . . ?
S1 C8 C9 S3 176.9(2) . . . . ?
S1 C8 C9 C3 -2.8(5) . . . . ?
S2 N1 C1 C4 0.9(5) . . . . ?
S2 N1 C1 C6 179.4(4) . . . . ?
S2 N3 C4 C1 0.0(5) . . . . ?
S2 N3 C4 C10 -178.2(4) . . . . ?
S3 C5 C7 C8 -4.3(6) . . . . ?
S3 C5 C7 C11 171.5(4) . . . . ?
S3 C5 C13 C17 -3.3(9) . . . . ?
S4 C26 C29 S5 176.5(3) . . . . ?
S4 C26 C29 C15 0.1(6) . . . . ?
S4 C26 C39 C35 -177.5(5) . . . . ?
S4 C26 C39 C46 1.7(9) . . . . ?
S5 C35 C39 C26 2.7(6) . . . . ?
S5 C35 C39 C46 -176.5(5) . . . . ?
S5 C35 C47 C40 5.4(10) . . . . ?
F1 C34 C44 F2 -0.3(9) . . . . ?
F1 C34 C44 C51 -178.8(6) . . . . ?
F2 C44 C51 C25 -179.6(5) . . . . ?
N1 S2 N3 C4 0.5(3) . . . . ?
N1 C1 C4 N3 -0.6(6) . . . . ?
N1 C1 C4 C10 177.7(4) . . . . ?
N1 C1 C6 C2 -1.5(8) . . . . ?
N1 C1 C6 C14 -178.3(4) . . . . ?
N2 C3 C9 S3 1.9(10) . . . . ?
N2 C3 C9 C8 -178.4(5) . . . . ?
N2 C36 C69 C68 53.4(14) . . . . ?
N2 C36 C69 C71 179.0(9) . . . . ?
N3 S2 N1 C1 -0.8(3) . . . . ?
N3 C4 C10 C12 179.6(4) . . . . ?
N3 C4 C10 C19 -1.8(8) . . . . ?
N4 C12 C14 N2 2.4(9) . . . . ?
N4 C12 C14 C6 178.9(5) . . . . ?
N4 C15 C19 S4 179.3(3) . . . . ?
N4 C15 C19 C10 -1.1(6) . . . . ?
N4 C15 C29 S5 6.1(10) . . . . ?
N4 C15 C29 C26 -178.8(6) . . . . ?
N4 C24 C48 C58 176.4(7) . . . . ?
N4 C24 C48 C59 -61.8(9) . . . . ?
O2 C37 C40 C32 176.3(6) . . . . ?
O2 C37 C40 C47 -9.4(10) . . . . ?
C1 C4 C10 C12 1.5(7) . . . . ?
C1 C4 C10 C19 -179.9(5) . . . . ?
C1 C6 C14 N2 177.5(4) . . . . ?
C1 C6 C14 C12 0.2(7) . . . . ?
C2 S1 C8 C7 -178.9(5) . . . . ?
C2 S1 C8 C9 0.1(4) . . . . ?
C2 C3 C9 S3 -174.7(4) . . . . ?
C2 C3 C9 C8 4.9(6) . . . . ?
C2 C6 C14 N2 0.1(5) . . . . ?
C2 C6 C14 C12 -177.3(4) . . . . ?
C3 N2 C14 C6 -1.5(5) . . . . ?
C3 N2 C14 C12 175.3(5) . . . . ?
C3 N2 C36 C69 60.4(10) . . . . ?
C3 C2 C6 C1 -175.7(5) . . . . ?
C3 C2 C6 C14 1.4(5) . . . . ?
C4 C1 C6 C2 176.9(5) . . . . ?
C4 C1 C6 C14 0.1(7) . . . . ?
C4 C10 C12 N4 179.9(4) . . . . ?
C4 C10 C12 C14 -1.2(7) . . . . ?
C4 C10 C19 S4 0.8(9) . . . . ?
C4 C10 C19 C15 -178.8(5) . . . . ?
C5 S3 C9 C3 -179.2(5) . . . . ?
C5 S3 C9 C8 1.2(4) . . . . ?
C5 C7 C8 S1 -175.8(4) . . . . ?
C5 C7 C8 C9 5.2(6) . . . . ?
C5 C7 C11 C18 -51.6(8) . . . . ?
C5 C7 C11 C21 131.9(6) . . . . ?
C5 C13 C17 C20 -177.3(5) . . . . ?
C5 C13 C17 C28 -2.5(10) . . . . ?
C6 C1 C4 N3 -179.2(4) . . . . ?
C6 C1 C4 C10 -0.9(6) . . . . ?
C6 C2 C3 N2 -2.4(5) . . . . ?
C6 C2 C3 C9 175.1(4) . . . . ?
F4 C53 C54 F3 0.3(12) . . . . ?
F4 C53 C54 C50 -179.1(7) . . . . ?
C7 C5 C13 C17 -180.0(6) . . . . ?
C7 C8 C9 S3 -3.9(6) . . . . ?
C7 C8 C9 C3 176.3(4) . . . . ?
C7 C11 C18 C30 -178.3(5) . . . . ?
C7 C11 C21 C41 177.9(6) . . . . ?
C8 S1 C2 C3 2.8(4) . . . . ?
C8 S1 C2 C6 -177.4(6) . . . . ?
C8 C7 C11 C18 123.7(6) . . . . ?
C8 C7 C11 C21 -52.9(8) . . . . ?
C9 S3 C5 C7 1.7(4) . . . . ?
C9 S3 C5 C13 -175.2(5) . . . . ?
C10 C12 C14 N2 -176.2(5) . . . . ?
C10 C12 C14 C6 0.4(7) . . . . ?
C11 C7 C8 S1 8.3(8) . . . . ?
C11 C7 C8 C9 -170.6(5) . . . . ?
C11 C18 C30 C42 0.7(10) . . . . ?
C11 C21 C41 C42 0.1(10) . . . . ?
C11 C21 C41 C55 -178.4(7) . . . . ?
C12 N4 C15 C19 1.7(6) . . . . ?
C12 N4 C15 C29 -179.8(6) . . . . ?
C12 N4 C24 C48 -76.5(8) . . . . ?
C12 C10 C19 S4 179.6(4) . . . . ?
C12 C10 C19 C15 0.0(5) . . . . ?
C13 C5 C7 C8 172.8(5) . . . . ?
C13 C5 C7 C11 -11.4(8) . . . . ?
C13 C17 C20 C16 174.3(5) . . . . ?
C13 C17 C20 C27 -5.9(8) . . . . ?
C13 C17 C28 O1 3.0(9) . . . . ?
C13 C17 C28 C25 -175.7(5) . . . . ?
C14 N2 C3 C2 2.5(5) . . . . ?
C14 N2 C3 C9 -174.2(5) . . . . ?
C14 N2 C36 C69 -107.4(10) . . . . ?
C15 N4 C12 C10 -1.6(5) . . . . ?
C15 N4 C12 C14 179.7(5) . . . . ?
C15 N4 C24 C48 100.1(6) . . . . ?
C16 C20 C27 C22 171.5(5) . . . . ?
C16 C20 C27 C33 -7.2(7) . . . . ?
C16 C23 C34 F1 178.9(5) . . . . ?
C16 C23 C34 C44 -0.6(9) . . . . ?
C16 C25 C28 O1 -177.2(5) . . . . ?
C16 C25 C28 C17 1.5(6) . . . . ?
C16 C25 C51 C44 1.4(9) . . . . ?
C17 C20 C27 C22 -8.3(8) . . . . ?
C17 C20 C27 C33 173.0(5) . . . . ?
C18 C11 C21 C41 1.3(9) . . . . ?
C18 C30 C42 C41 0.8(11) . . . . ?
C19 S4 C26 C29 0.1(4) . . . . ?
C19 S4 C26 C39 176.0(6) . . . . ?
C19 C10 C12 N4 1.0(5) . . . . ?
C19 C10 C12 C14 179.9(4) . . . . ?
C19 C15 C29 S5 -175.5(5) . . . . ?
C19 C15 C29 C26 -0.3(6) . . . . ?
C20 C16 C23 C34 -176.5(5) . . . . ?
C20 C16 C25 C28 -2.3(6) . . . . ?
C20 C16 C25 C51 176.5(5) . . . . ?
C20 C17 C28 O1 178.6(6) . . . . ?
C20 C17 C28 C25 -0.1(6) . . . . ?
C21 C11 C18 C30 -1.7(9) . . . . ?
C21 C41 C42 C30 -1.1(11) . . . . ?
C23 C16 C20 C17 179.8(5) . . . . ?
C23 C16 C20 C27 0.0(8) . . . . ?
C23 C16 C25 C28 179.7(4) . . . . ?
C23 C16 C25 C51 -1.4(8) . . . . ?
C23 C34 C44 F2 179.2(5) . . . . ?
C23 C34 C44 C51 0.7(10) . . . . ?
C24 N4 C12 C10 175.3(5) . . . . ?
C24 N4 C12 C14 -3.3(9) . . . . ?
C24 N4 C15 C19 -175.7(5) . . . . ?
C24 N4 C15 C29 2.8(9) . . . . ?
C24 C48 C58 C67 -153.0(12) . . . . ?
C24 C48 C59 C64 -172.0(10) . . . . ?
C25 C16 C20 C17 2.3(5) . . . . ?
C25 C16 C20 C27 -177.6(5) . . . . ?
C25 C16 C23 C34 0.9(7) . . . . ?
C26 S4 C19 C10 -179.8(6) . . . . ?
C26 S4 C19 C15 -0.3(4) . . . . ?
C26 C39 C46 C45 -123.3(8) . . . . ?
C26 C39 C46 C57 52.4(11) . . . . ?
C28 C17 C20 C16 -1.3(5) . . . . ?
C28 C17 C20 C27 178.6(5) . . . . ?
C28 C25 C51 C44 -179.9(5) . . . . ?
C29 S5 C35 C39 -2.4(5) . . . . ?
C29 S5 C35 C47 174.3(5) . . . . ?
C29 C15 C19 S4 0.4(6) . . . . ?
C29 C15 C19 C10 -180.0(4) . . . . ?
C29 C26 C39 C35 -1.6(7) . . . . ?
C29 C26 C39 C46 177.6(6) . . . . ?
C31 C37 C40 C32 -3.2(6) . . . . ?
C31 C37 C40 C47 171.0(6) . . . . ?
C31 C38 C50 C54 -0.7(9) . . . . ?
C31 C52 C53 F4 178.6(7) . . . . ?
C31 C52 C53 C54 0.0(11) . . . . ?
C32 C38 C50 C54 178.4(7) . . . . ?
C32 C40 C47 C35 -176.5(6) . . . . ?
C34 C44 C51 C25 -1.1(10) . . . . ?
C35 S5 C29 C15 176.6(6) . . . . ?
C35 S5 C29 C26 1.4(4) . . . . ?
C35 C39 C46 C45 55.9(10) . . . . ?
C35 C39 C46 C57 -128.4(10) . . . . ?
C36 N2 C3 C2 -168.1(5) . . . . ?
C36 N2 C3 C9 15.2(9) . . . . ?
C36 N2 C14 C6 167.2(5) . . . . ?
C36 N2 C14 C12 -15.9(9) . . . . ?
C36 C69 C71 C73 68.1(17) . . . . ?
C37 C31 C38 C32 -0.6(7) . . . . ?
C37 C31 C38 C50 178.7(5) . . . . ?
C37 C31 C52 C53 -177.9(6) . . . . ?
C37 C40 C47 C35 10.2(11) . . . . ?
C38 C31 C37 O2 -177.2(6) . . . . ?
C38 C31 C37 C40 2.3(6) . . . . ?
C38 C31 C52 C53 0.1(10) . . . . ?
C38 C32 C40 C37 2.8(6) . . . . ?
C38 C32 C40 C47 -171.5(6) . . . . ?
C38 C32 C49 C43 -171.7(8) . . . . ?
C38 C32 C49 C60 7.3(12) . . . . ?
C38 C50 C54 F3 -178.5(6) . . . . ?
C38 C50 C54 C53 0.8(12) . . . . ?
C39 C26 C29 S5 -0.2(6) . . . . ?
C39 C26 C29 C15 -176.6(5) . . . . ?
C39 C35 C47 C40 -178.2(6) . . . . ?
C39 C46 C57 C62 -178.2(13) . . . . ?
C40 C32 C38 C31 -1.4(7) . . . . ?
C40 C32 C38 C50 179.5(6) . . . . ?
C40 C32 C49 C43 5.1(13) . . . . ?
C40 C32 C49 C60 -176.0(7) . . . . ?
C45 C46 C57 C62 -2.5(19) . . . . ?
C45 C56 C61 C62 0(2) . . . . ?
C46 C45 C56 C61 0.4(16) . . . . ?
C46 C45 C56 C63 -179.3(10) . . . . ?
C46 C57 C62 C61 2(3) . . . . ?
C47 C35 C39 C26 -174.2(5) . . . . ?
C47 C35 C39 C46 6.6(10) . . . . ?
C48 C59 C64 C66 -72.7(19) . . . . ?
C49 C32 C38 C31 175.9(7) . . . . ?
C49 C32 C38 C50 -3.2(11) . . . . ?
C49 C32 C40 C37 -174.4(7) . . . . ?
C49 C32 C40 C47 11.2(11) . . . . ?
C51 C25 C28 O1 4.0(10) . . . . ?
C51 C25 C28 C17 -177.3(5) . . . . ?
C52 C31 C37 O2 1.1(10) . . . . ?
C52 C31 C37 C40 -179.4(6) . . . . ?
C52 C31 C38 C32 -179.0(6) . . . . ?
C52 C31 C38 C50 0.3(10) . . . . ?
C52 C53 C54 F3 178.9(6) . . . . ?
C52 C53 C54 C50 -0.5(13) . . . . ?
C55 C41 C42 C30 177.4(7) . . . . ?
C56 C45 C46 C39 176.6(8) . . . . ?
C56 C45 C46 C57 1.0(14) . . . . ?
C56 C61 C62 C57 -1(3) . . . . ?
C58 C48 C59 C64 -54.5(13) . . . . ?
C59 C48 C58 C67 86.9(14) . . . . ?
C59 C64 C66 C65 -177.2(14) . . . . ?
C63 C56 C61 C62 179.3(16) . . . . ?
C68 C69 C71 C73 -168.5(13) . . . . ?
C68 C70 C74 C72 -165.6(10) . . . . ?
C69 C68 C70 C74 81.6(16) . . . . ?
C70 C68 C69 C36 -162.7(12) . . . . ?
C70 C68 C69 C71 69.1(18) . . . . ?
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 0.000 0.500 -0.234 2814.0 265.7 ?
2 0.500 0.000 -0.857 2814.0 265.7 ?
