# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 1994928'
loop_
_audit_author_name
_audit_author_address
'Fei Li'
;Department of Chemistry, Key Laboratory of Functional Inorganic Materials of Anhui Province, Anhu
China
;
_audit_update_record             
;
2020-04-05 deposited with the CCDC.	2020-07-02 downloaded from the CCDC.
;
_audit_creation_date             2019-12-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/4
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C81 H19 Cl O)'
_chemical_formula_sum            'C H Cl O S'
_chemical_formula_weight         96.53
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.0045(17)
_cell_length_b                   14.860(3)
_cell_length_c                   16.494(3)
_cell_angle_alpha                76.859(15)
_cell_angle_beta                 76.555(14)
_cell_angle_gamma                72.955(13)
_cell_volume                     2246.4(7)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    22165
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      67.79
_cell_measurement_theta_min      4.56
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.517
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    0.071
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             48
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0337
_diffrn_reflns_av_unetI/netI     0.0374
_diffrn_reflns_Laue_measured_fraction_full 0.873
_diffrn_reflns_Laue_measured_fraction_max 0.871
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            16530
_diffrn_reflns_point_group_measured_fraction_full 0.873
_diffrn_reflns_point_group_measured_fraction_max 0.871
_diffrn_reflns_theta_full        67.686
_diffrn_reflns_theta_max         67.787
_diffrn_reflns_theta_min         4.564
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'DECTRIS PILATUS 300K'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54186
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4702
_reflns_number_total             7084
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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 (Sheldrick, 2015)'
_refine_diff_density_max         0.619
_refine_diff_density_min         -0.237
_refine_diff_density_rms         0.071
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     749
_refine_ls_number_reflns         7084
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1175
_refine_ls_R_factor_gt           0.0805
_refine_ls_restrained_S_all      1.019
_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)+(0.1474P)²+1.3649P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2039
_refine_ls_wR_factor_ref         0.2378
_refine_special_details          ?
_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.a Secondary CH2 refined with riding coordinates:
 C00U(H00D,H00E), C018(H01A,H01B)
2.b Aromatic/amide H refined with riding coordinates:
 C008(H008), C00F(H00F), C00R(H00R), C00Y(H00Y), C012(H012), C013(H013),
 C014(H014), C015(H015), C017(H017), C019(H019), C01K(H01K), C022(H022)
2.c Idealised Me refined as rotating group:
 C004(H00A,H00B,H00C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl01 Cl 0.87075(13) 0.75341(9) 0.29803(7) 0.0573(3) Uani 1 1 d . . . . .
O002 O 1.0218(3) 0.75196(18) 0.12283(17) 0.0382(6) Uani 1 1 d . . . . .
C004 C 0.9957(4) 0.6523(3) -0.0030(2) 0.0369(9) Uani 1 1 d . . . . .
H00A H 0.954900 0.711267 -0.036997 0.055 Uiso 1 1 calc GR . . . .
H00B H 0.993881 0.599626 -0.026979 0.055 Uiso 1 1 calc GR . . . .
H00C H 1.092105 0.649682 -0.001524 0.055 Uiso 1 1 calc GR . . . .
C005 C 0.9247(4) 0.6977(2) 0.1479(2) 0.0313(8) Uani 1 1 d . . . . .
C006 C 0.5505(4) 0.5145(2) 0.3190(2) 0.0309(8) Uani 1 1 d . . . . .
C007 C 0.6402(4) 0.5113(2) 0.2306(2) 0.0309(8) Uani 1 1 d . . . . .
C008 C 0.7554(4) 0.6319(2) 0.2563(2) 0.0320(8) Uani 1 1 d . . . . .
H008 H 0.705620 0.627170 0.311576 0.038 Uiso 1 1 calc R . . . .
C009 C 0.5433(4) 0.5184(3) 0.1703(2) 0.0363(8) Uani 1 1 d . . . . .
C00A C 0.7366(4) 0.5809(2) 0.2017(2) 0.0317(8) Uani 1 1 d . . . . .
C00B C 0.8480(4) 0.6902(2) 0.2293(2) 0.0306(7) Uani 1 1 d . . . . .
C00C C 0.4070(4) 0.5528(3) 0.3342(3) 0.0377(9) Uani 1 1 d . . . . .
C00D C 0.3984(5) 0.5578(3) 0.1867(3) 0.0438(10) Uani 1 1 d . . . . .
C00E C 0.9060(4) 0.6462(3) 0.0909(2) 0.0349(8) Uani 1 1 d . . . . .
C00F C 0.8128(4) 0.5890(3) 0.1197(3) 0.0373(8) Uani 1 1 d . . . . .
H00F H 0.800431 0.554377 0.082801 0.045 Uiso 1 1 calc R . . . .
C00G C 1.0637(5) 0.9080(3) 0.0913(3) 0.0420(9) Uani 1 1 d . . . . .
C00H C 0.3196(4) 0.5956(3) 0.2651(3) 0.0422(10) Uani 1 1 d . . . . .
C00I C 0.6080(5) 0.4366(3) 0.3822(2) 0.0411(9) Uani 1 1 d . . . . .
C00J C 0.2935(5) 0.1329(3) 0.2784(3) 0.0490(11) Uani 1 1 d . . . . .
C00K C 0.3770(5) 0.7611(3) 0.2281(3) 0.0491(11) Uani 1 1 d . . . . .
C00L C 0.2235(5) 0.1496(3) 0.3627(3) 0.0472(10) Uani 1 1 d . . . . .
C00M C 0.5198(5) 0.0698(3) 0.3291(3) 0.0527(12) Uani 1 1 d . . . . .
C00N C 0.7329(4) 0.4057(3) 0.2423(3) 0.0470(11) Uani 1 1 d . . . . .
C00O C 0.4425(6) 0.0935(3) 0.2624(3) 0.0552(12) Uani 1 1 d . . . . .
C00P C 0.5777(5) 0.4505(3) 0.1141(2) 0.0476(11) Uani 1 1 d . . . . .
C00Q C 0.2359(5) 0.2084(3) 0.2135(3) 0.0534(12) Uani 1 1 d . . . . .
C00R C 1.1772(5) 0.9170(3) 0.0286(3) 0.0472(10) Uani 1 1 d . . . . .
H00R H 1.195202 0.885358 -0.016864 0.057 Uiso 1 1 calc R . . . .
C00S C 0.3009(5) 0.1271(3) 0.4278(3) 0.0539(12) Uani 1 1 d . . . . .
C00T C 0.3257(6) 0.5138(3) 0.4098(3) 0.0552(13) Uani 1 1 d . . . . .
C00U C 0.9649(6) 0.8504(3) 0.0876(4) 0.0591(13) Uani 1 1 d . . . . .
H00D H 0.871528 0.874636 0.119535 0.071 Uiso 1 1 calc R . . . .
H00E H 0.955752 0.855302 0.029384 0.071 Uiso 1 1 calc R . . . .
C00V C 0.4512(6) 0.0861(3) 0.4115(4) 0.0599(13) Uani 1 1 d . . . . .
C00W C 0.1902(4) 0.5518(3) 0.2996(3) 0.0505(11) Uani 1 1 d . . . . .
C00X C 0.2619(6) 0.1939(4) 0.4867(3) 0.0603(13) Uani 1 1 d . . . . .
C00Y C 0.4041(5) 0.8024(3) 0.2891(3) 0.0555(12) Uani 1 1 d . . . . .
H00Y H 0.356060 0.792552 0.344527 0.067 Uiso 1 1 calc R . . . .
C00Z C 0.5214(7) 0.1300(4) 0.1850(4) 0.0686(16) Uani 1 1 d . . . . .
C010 C 0.7262(5) 0.3651(4) 0.3374(5) 0.0741(18) Uani 1 1 d . . . . .
C011 C 0.1197(5) 0.2804(4) 0.2557(4) 0.0632(14) Uani 1 1 d . . . . .
C012 C 1.2650(6) 0.9709(3) 0.0305(4) 0.0607(13) Uani 1 1 d . . . . .
H012 H 1.342885 0.974679 -0.012578 0.073 Uiso 1 1 calc R . . . .
C013 C 0.4526(6) 0.7745(3) 0.1476(4) 0.0633(14) Uani 1 1 d . . . . .
H013 H 0.438442 0.746524 0.106302 0.076 Uiso 1 1 calc R . . . .
C014 C 0.5692(6) 0.8715(3) 0.1883(5) 0.0722(18) Uani 1 1 d . . . . .
H014 H 0.631264 0.910820 0.174421 0.087 Uiso 1 1 calc R . . . .
C015 C 0.5503(7) 0.8298(4) 0.1271(4) 0.0727(16) Uani 1 1 d . . . . .
H015 H 0.602248 0.838284 0.072574 0.087 Uiso 1 1 calc R . . . .
C016 C 0.4516(7) 0.4466(5) 0.0883(3) 0.0719(17) Uani 1 1 d . . . . .
C017 C 0.4980(7) 0.8559(3) 0.2689(4) 0.0688(16) Uani 1 1 d . . . . .
H017 H 0.514551 0.882491 0.310383 0.083 Uiso 1 1 calc R . . . .
C018 C 0.2626(5) 0.7084(3) 0.2525(4) 0.0621(14) Uani 1 1 d . . . . .
H01A H 0.204105 0.728961 0.208981 0.075 Uiso 1 1 calc R . . . .
H01B H 0.202498 0.725954 0.304690 0.075 Uiso 1 1 calc R . . . .
C019 C 1.2375(7) 1.0199(4) 0.0969(4) 0.0702(16) Uani 1 1 d . . . . .
H019 H 1.295786 1.057729 0.098929 0.084 Uiso 1 1 calc R . . . .
C01A C 0.6551(6) 0.0919(3) 0.2994(4) 0.0684(15) Uani 1 1 d . . . . .
C01B C 0.3299(7) 0.5180(3) 0.1399(4) 0.0666(16) Uani 1 1 d . . . . .
C01C C 0.5349(8) 0.2878(5) 0.0853(3) 0.0690(16) Uani 1 1 d . . . . .
C01D C 0.1117(5) 0.2395(4) 0.3546(4) 0.0708(16) Uani 1 1 d . . . . .
C01E C 0.3102(8) 0.3577(6) 0.5110(3) 0.0729(19) Uani 1 1 d . . . . .
C01F C 0.7839(5) 0.2111(4) 0.3023(5) 0.0737(17) Uani 1 1 d . . . . .
C01G C 0.1573(6) 0.2730(5) 0.4712(4) 0.0727(16) Uani 1 1 d . . . . .
C01H C 0.6656(6) 0.1323(3) 0.2055(4) 0.0724(17) Uani 1 1 d . . . . .
C01I C 0.6849(6) 0.3710(4) 0.1251(3) 0.0668(15) Uani 1 1 d . . . . .
C01J C 0.7853(5) 0.2404(5) 0.2195(5) 0.0724(16) Uani 1 1 d . . . . .
C01K C 1.0386(6) 0.9564(4) 0.1575(3) 0.0639(13) Uani 1 1 d . . . . .
H01K H 0.962501 0.951146 0.201485 0.077 Uiso 1 1 calc R . . . .
C01L C 0.6700(7) 0.2384(5) 0.4374(4) 0.0785(18) Uani 1 1 d . . . . .
C01M C 0.5189(7) 0.4061(5) 0.4547(3) 0.0698(17) Uani 1 1 d . . . . .
C01N C 0.7603(5) 0.3462(4) 0.1888(4) 0.0586(13) Uani 1 1 d . . . . .
C01O C 0.1808(6) 0.5122(4) 0.3893(4) 0.0750(18) Uani 1 1 d . . . . .
C01P C 0.1833(10) 0.3699(5) 0.4863(4) 0.107(3) Uani 1 1 d . . . . .
C01Q C 0.5530(8) 0.2943(5) 0.4872(3) 0.080(2) Uani 1 1 d . . . . .
C01R C 0.2913(8) 0.3499(5) 0.1104(3) 0.078(2) Uani 1 1 d . . . . .
C01S C 0.1383(6) 0.5154(4) 0.2484(5) 0.0695(17) Uani 1 1 d . . . . .
C01T C 0.0591(5) 0.4051(5) 0.3773(5) 0.085(2) Uani 1 1 d . . . . .
C01U C 0.5216(7) 0.1240(4) 0.4566(4) 0.0698(16) Uani 1 1 d . . . . .
C01V C 0.3201(7) 0.2409(5) 0.1419(3) 0.0732(17) Uani 1 1 d . . . . .
C01W C 0.6574(8) 0.2790(4) 0.1088(4) 0.083(2) Uani 1 1 d . . . . .
C01X C 0.7496(6) 0.2698(4) 0.3648(4) 0.0719(16) Uani 1 1 d . . . . .
C01Y C 0.0670(5) 0.4368(4) 0.2896(5) 0.0760(19) Uani 1 1 d . . . . .
C01Z C 0.3798(8) 0.4388(5) 0.4692(4) 0.0782(18) Uani 1 1 d . . . . .
C020 C 0.3926(8) 0.1962(6) 0.5089(3) 0.088(2) Uani 1 1 d . . . . .
C021 C 0.2065(6) 0.4988(4) 0.1673(4) 0.0679(15) Uani 1 1 d . . . . .
C022 C 1.1240(8) 1.0118(4) 0.1591(4) 0.0785(17) Uani 1 1 d . . . . .
H022 H 1.104220 1.044960 0.203747 0.094 Uiso 1 1 calc R . . . .
C023 C 0.1795(7) 0.4078(5) 0.1573(5) 0.0766(17) Uani 1 1 d . . . . .
C024 C 0.6427(8) 0.1441(5) 0.4269(5) 0.0805(18) Uani 1 1 d . . . . .
C025 C 0.0955(7) 0.3759(4) 0.2303(5) 0.082(2) Uani 1 1 d . . . . .
C026 C 0.7116(7) 0.1276(4) 0.3483(5) 0.0805(19) Uani 1 1 d . . . . .
C027 C 0.4666(8) 0.2044(5) 0.1263(4) 0.0843(19) Uani 1 1 d . . . . .
C028 C 0.0826(6) 0.3000(4) 0.4070(4) 0.0691(15) Uani 1 1 d . . . . .
C029 C 0.4269(8) 0.3677(5) 0.0778(3) 0.0710(16) Uani 1 1 d . . . . .
C02A C 0.7241(6) 0.2037(4) 0.1687(5) 0.0793(18) Uani 1 1 d . . . . .
C02B C 0.1204(7) 0.4407(5) 0.4271(5) 0.0807(19) Uani 1 1 d . . . . .
C02C C 0.4173(9) 0.2760(6) 0.5177(3) 0.0820(19) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cl01 C00B 1.716(4) . ?
O002 C005 1.374(4) . ?
O002 C00U 1.442(5) . ?
C004 C00E 1.598(5) . ?
C005 C00B 1.381(5) . ?
C005 C00E 1.412(5) . ?
C006 C007 1.527(5) . ?
C006 C00C 1.366(5) . ?
C006 C00I 1.448(6) . ?
C007 C009 1.510(5) . ?
C007 C00A 1.540(5) . ?
C007 C00N 1.566(5) . ?
C008 C00A 1.377(5) . ?
C008 C00B 1.382(5) . ?
C009 C00D 1.382(6) . ?
C009 C00P 1.439(6) . ?
C00A C00F 1.386(5) . ?
C00C C00H 1.509(6) . ?
C00C C00T 1.424(6) . ?
C00D C00H 1.485(7) . ?
C00D C01B 1.453(6) . ?
C00E C00F 1.376(5) . ?
C00G C00R 1.363(6) . ?
C00G C00U 1.504(6) . ?
C00G C01K 1.377(7) . ?
C00H C00W 1.552(6) . ?
C00H C018 1.586(5) . ?
C00I C010 1.513(8) . ?
C00I C01M 1.386(7) . ?
C00J C00L 1.444(7) . ?
C00J C00O 1.418(7) . ?
C00J C00Q 1.448(7) . ?
C00K C00Y 1.403(7) . ?
C00K C013 1.370(8) . ?
C00K C018 1.501(6) . ?
C00L C00S 1.392(7) . ?
C00L C01D 1.471(7) . ?
C00M C00O 1.411(7) . ?
C00M C00V 1.413(8) . ?
C00M C01A 1.435(7) . ?
C00N C010 1.540(8) . ?
C00N C01N 1.318(7) . ?
C00O C00Z 1.420(7) . ?
C00P C016 1.442(7) . ?
C00P C01I 1.353(8) . ?
C00Q C011 1.487(8) . ?
C00Q C01V 1.363(7) . ?
C00R C012 1.359(7) . ?
C00S C00V 1.434(8) . ?
C00S C00X 1.455(8) . ?
C00T C01O 1.571(9) . ?
C00T C01Z 1.375(9) . ?
C00V C01U 1.426(7) . ?
C00W C01O 1.455(8) . ?
C00W C01S 1.360(7) . ?
C00X C01G 1.344(9) . ?
C00X C020 1.449(9) . ?
C00Y C017 1.340(8) . ?
C00Z C01H 1.567(9) . ?
C00Z C027 1.366(9) . ?
C010 C01X 1.353(8) . ?
C011 C01D 1.597(9) . ?
C011 C025 1.351(8) . ?
C012 C019 1.384(8) . ?
C013 C015 1.391(8) . ?
C014 C015 1.371(9) . ?
C014 C017 1.359(9) . ?
C016 C01B 1.582(10) . ?
C016 C029 1.321(8) . ?
C019 C022 1.356(9) . ?
C01A C01H 1.520(9) . ?
C01A C026 1.353(9) . ?
C01B C021 1.303(8) . ?
C01C C01W 1.333(10) . ?
C01C C027 1.536(10) . ?
C01C C029 1.355(10) . ?
C01D C028 1.312(8) . ?
C01E C01P 1.372(11) . ?
C01E C01Z 1.518(9) . ?
C01E C02C 1.366(10) . ?
C01F C01J 1.334(10) . ?
C01F C01X 1.418(9) . ?
C01F C026 1.575(10) . ?
C01G C01P 1.617(11) . ?
C01G C028 1.358(9) . ?
C01H C02A 1.321(8) . ?
C01I C01N 1.356(8) . ?
C01I C01W 1.561(10) . ?
C01J C01N 1.502(9) . ?
C01J C02A 1.420(9) . ?
C01K C022 1.356(8) . ?
C01L C01Q 1.424(10) . ?
C01L C01X 1.344(10) . ?
C01L C024 1.556(10) . ?
C01M C01Q 1.585(10) . ?
C01M C01Z 1.316(9) . ?
C01O C02B 1.336(8) . ?
C01P C02B 1.374(11) . ?
C01Q C02C 1.417(10) . ?
C01R C01V 1.546(10) . ?
C01R C023 1.387(10) . ?
C01R C029 1.416(9) . ?
C01S C01Y 1.496(9) . ?
C01S C021 1.393(9) . ?
C01T C01Y 1.406(10) . ?
C01T C028 1.492(9) . ?
C01T C02B 1.398(10) . ?
C01U C020 1.628(11) . ?
C01U C024 1.291(9) . ?
C01V C027 1.389(9) . ?
C01W C02A 1.428(10) . ?
C01Y C025 1.406(10) . ?
C020 C02C 1.324(10) . ?
C021 C023 1.506(9) . ?
C023 C025 1.373(10) . ?
C024 C026 1.358(10) . ?

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
C005 O002 C00U 114.7(3) . . ?
O002 C005 C00B 120.7(3) . . ?
O002 C005 C00E 119.9(3) . . ?
C00B C005 C00E 119.4(3) . . ?
C00C C006 C007 123.9(3) . . ?
C00C C006 C00I 116.6(3) . . ?
C00I C006 C007 113.1(3) . . ?
C006 C007 C00A 115.4(3) . . ?
C006 C007 C00N 100.7(3) . . ?
C009 C007 C006 108.0(3) . . ?
C009 C007 C00A 114.8(3) . . ?
C009 C007 C00N 106.7(3) . . ?
C00A C007 C00N 110.0(3) . . ?
C00A C008 C00B 120.3(3) . . ?
C00D C009 C007 122.9(3) . . ?
C00D C009 C00P 110.7(4) . . ?
C00P C009 C007 120.9(4) . . ?
C008 C00A C007 121.8(3) . . ?
C008 C00A C00F 118.6(3) . . ?
C00F C00A C007 119.5(3) . . ?
C005 C00B Cl01 119.1(3) . . ?
C005 C00B C008 121.0(3) . . ?
C008 C00B Cl01 119.9(3) . . ?
C006 C00C C00H 123.5(4) . . ?
C006 C00C C00T 118.3(4) . . ?
C00T C00C C00H 111.6(4) . . ?
C009 C00D C00H 124.7(3) . . ?
C009 C00D C01B 108.9(4) . . ?
C01B C00D C00H 120.8(4) . . ?
C005 C00E C004 120.2(3) . . ?
C00F C00E C004 121.6(3) . . ?
C00F C00E C005 118.2(3) . . ?
C00E C00F C00A 122.5(3) . . ?
C00R C00G C00U 121.7(4) . . ?
C00R C00G C01K 117.8(4) . . ?
C01K C00G C00U 120.5(4) . . ?
C00C C00H C00W 101.7(3) . . ?
C00C C00H C018 114.6(4) . . ?
C00D C00H C00C 109.0(3) . . ?
C00D C00H C00W 108.1(3) . . ?
C00D C00H C018 114.4(4) . . ?
C00W C00H C018 108.1(3) . . ?
C006 C00I C010 108.3(4) . . ?
C01M C00I C006 120.0(5) . . ?
C01M C00I C010 120.6(5) . . ?
C00L C00J C00Q 112.3(4) . . ?
C00O C00J C00L 119.3(4) . . ?
C00O C00J C00Q 116.2(4) . . ?
C00Y C00K C018 119.0(5) . . ?
C013 C00K C00Y 118.0(4) . . ?
C013 C00K C018 122.9(5) . . ?
C00J C00L C01D 107.8(4) . . ?
C00S C00L C00J 120.6(4) . . ?
C00S C00L C01D 119.5(4) . . ?
C00O C00M C00V 121.0(4) . . ?
C00O C00M C01A 110.5(5) . . ?
C00V C00M C01A 116.5(5) . . ?
C010 C00N C007 109.4(4) . . ?
C01N C00N C007 125.7(5) . . ?
C01N C00N C010 118.9(4) . . ?
C00J C00O C00Z 117.9(5) . . ?
C00M C00O C00J 119.7(4) . . ?
C00M C00O C00Z 111.4(5) . . ?
C009 C00P C016 110.7(5) . . ?
C01I C00P C009 119.1(4) . . ?
C01I C00P C016 120.5(5) . . ?
C00J C00Q C011 108.3(4) . . ?
C01V C00Q C00J 122.0(5) . . ?
C01V C00Q C011 117.7(5) . . ?
C012 C00R C00G 122.1(4) . . ?
C00L C00S C00V 119.8(5) . . ?
C00L C00S C00X 117.0(5) . . ?
C00V C00S C00X 111.9(4) . . ?
C00C C00T C01O 108.3(5) . . ?
C01Z C00T C00C 125.2(5) . . ?
C01Z C00T C01O 115.0(4) . . ?
O002 C00U C00G 108.8(4) . . ?
C00M C00V C00S 119.6(5) . . ?
C00M C00V C01U 117.2(5) . . ?
C01U C00V C00S 110.5(5) . . ?
C01O C00W C00H 111.6(4) . . ?
C01S C00W C00H 121.1(5) . . ?
C01S C00W C01O 120.6(5) . . ?
C01G C00X C00S 116.6(5) . . ?
C01G C00X C020 122.7(5) . . ?
C020 C00X C00S 106.8(6) . . ?
C017 C00Y C00K 121.2(5) . . ?
C00O C00Z C01H 106.4(5) . . ?
C027 C00Z C00O 125.2(6) . . ?
C027 C00Z C01H 115.2(5) . . ?
C00I C010 C00N 105.5(4) . . ?
C01X C010 C00I 122.4(6) . . ?
C01X C010 C00N 120.1(6) . . ?
C00Q C011 C01D 104.8(4) . . ?
C025 C011 C00Q 124.7(6) . . ?
C025 C011 C01D 118.0(6) . . ?
C00R C012 C019 119.5(5) . . ?
C00K C013 C015 120.5(5) . . ?
C017 C014 C015 120.5(5) . . ?
C014 C015 C013 119.3(6) . . ?
C00P C016 C01B 102.6(4) . . ?
C029 C016 C00P 124.6(6) . . ?
C029 C016 C01B 119.1(5) . . ?
C00Y C017 C014 120.4(5) . . ?
C00K C018 C00H 114.4(3) . . ?
C022 C019 C012 118.6(5) . . ?
C00M C01A C01H 107.7(5) . . ?
C026 C01A C00M 121.0(6) . . ?
C026 C01A C01H 119.6(6) . . ?
C00D C01B C016 106.9(4) . . ?
C021 C01B C00D 124.6(6) . . ?
C021 C01B C016 118.5(5) . . ?
C01W C01C C027 114.0(6) . . ?
C01W C01C C029 126.9(6) . . ?
C029 C01C C027 106.6(6) . . ?
C00L C01D C011 106.8(5) . . ?
C028 C01D C00L 122.0(6) . . ?
C028 C01D C011 118.7(5) . . ?
C01P C01E C01Z 112.5(7) . . ?
C02C C01E C01P 127.2(6) . . ?
C02C C01E C01Z 106.7(6) . . ?
C01J C01F C01X 126.6(6) . . ?
C01J C01F C026 118.2(6) . . ?
C01X C01F C026 102.6(6) . . ?
C00X C01G C01P 114.8(6) . . ?
C00X C01G C028 128.6(6) . . ?
C028 C01G C01P 105.8(6) . . ?
C01A C01H C00Z 104.0(4) . . ?
C02A C01H C00Z 120.4(6) . . ?
C02A C01H C01A 122.9(6) . . ?
C00P C01I C01N 125.1(5) . . ?
C00P C01I C01W 114.4(5) . . ?
C01N C01I C01W 108.6(5) . . ?
C01F C01J C01N 116.3(6) . . ?
C01F C01J C02A 125.3(6) . . ?
C02A C01J C01N 107.4(6) . . ?
C022 C01K C00G 120.6(5) . . ?
C01Q C01L C024 113.2(6) . . ?
C01X C01L C01Q 127.1(6) . . ?
C01X C01L C024 107.2(6) . . ?
C00I C01M C01Q 115.7(6) . . ?
C01Z C01M C00I 124.6(6) . . ?
C01Z C01M C01Q 107.0(5) . . ?
C00N C01N C01I 118.2(5) . . ?
C00N C01N C01J 120.8(5) . . ?
C01I C01N C01J 108.8(5) . . ?
C00W C01O C00T 104.1(4) . . ?
C02B C01O C00T 120.4(6) . . ?
C02B C01O C00W 123.6(6) . . ?
C01E C01P C01G 114.3(6) . . ?
C01E C01P C02B 128.5(8) . . ?
C02B C01P C01G 104.8(8) . . ?
C01L C01Q C01M 115.6(5) . . ?
C02C C01Q C01L 126.0(6) . . ?
C02C C01Q C01M 104.0(6) . . ?
C023 C01R C01V 117.0(5) . . ?
C023 C01R C029 125.0(6) . . ?
C029 C01R C01V 105.4(6) . . ?
C00W C01S C01Y 116.8(6) . . ?
C00W C01S C021 124.6(5) . . ?
C021 C01S C01Y 108.0(5) . . ?
C01Y C01T C028 116.4(6) . . ?
C02B C01T C01Y 123.0(6) . . ?
C02B C01T C028 108.0(7) . . ?
C00V C01U C020 103.9(5) . . ?
C024 C01U C00V 124.2(7) . . ?
C024 C01U C020 120.6(6) . . ?
C00Q C01V C01R 118.2(5) . . ?
C00Q C01V C027 122.4(7) . . ?
C027 C01V C01R 106.7(5) . . ?
C01C C01W C01I 117.4(5) . . ?
C01C C01W C02A 126.6(7) . . ?
C02A C01W C01I 104.6(6) . . ?
C010 C01X C01F 117.0(6) . . ?
C01L C01X C010 118.3(7) . . ?
C01L C01X C01F 114.4(6) . . ?
C01T C01Y C01S 118.6(5) . . ?
C025 C01Y C01S 106.8(7) . . ?
C025 C01Y C01T 124.0(6) . . ?
C00T C01Z C01E 123.9(6) . . ?
C01M C01Z C00T 115.1(6) . . ?
C01M C01Z C01E 110.2(6) . . ?
C00X C020 C01U 106.9(5) . . ?
C02C C020 C00X 122.7(7) . . ?
C02C C020 C01U 117.1(6) . . ?
C01B C021 C01S 117.1(5) . . ?
C01B C021 C023 122.3(6) . . ?
C01S C021 C023 106.6(5) . . ?
C019 C022 C01K 121.5(5) . . ?
C01R C023 C021 115.1(6) . . ?
C025 C023 C01R 125.2(6) . . ?
C025 C023 C021 108.1(6) . . ?
C01U C024 C01L 121.8(7) . . ?
C01U C024 C026 119.6(7) . . ?
C026 C024 C01L 106.3(6) . . ?
C011 C025 C01Y 120.5(7) . . ?
C011 C025 C023 117.0(7) . . ?
C023 C025 C01Y 110.5(6) . . ?
C01A C026 C01F 116.3(7) . . ?
C01A C026 C024 121.5(7) . . ?
C024 C026 C01F 109.5(5) . . ?
C00Z C027 C01C 123.6(6) . . ?
C00Z C027 C01V 116.1(7) . . ?
C01V C027 C01C 108.2(6) . . ?
C01D C028 C01G 116.1(6) . . ?
C01D C028 C01T 122.3(6) . . ?
C01G C028 C01T 109.4(6) . . ?
C016 C029 C01C 115.9(6) . . ?
C016 C029 C01R 119.7(7) . . ?
C01C C029 C01R 113.1(6) . . ?
C01H C02A C01J 117.6(7) . . ?
C01H C02A C01W 120.2(7) . . ?
C01J C02A C01W 110.6(6) . . ?
C01O C02B C01P 119.6(8) . . ?
C01O C02B C01T 117.3(7) . . ?
C01P C02B C01T 112.0(7) . . ?
C01E C02C C01Q 112.0(6) . . ?
C020 C02C C01E 117.8(7) . . ?
C020 C02C C01Q 121.0(8) . . ?

_smtbx_masks_special_details     ?
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 0.000 0.500 174.3 38.2 ?
2 0.423 0.322 0.299 24.0 0.0 ?
3 0.577 0.678 0.701 24.0 0.0 ?

_olex2_submission_special_instructions 'No special instructions were received'
