# Electronic Supplementary Material (ESI) for Materials Chemistry Frontiers.
# This journal is © the Partner Organisations 2022

####################################################################### 
# 
# 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. 
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data_1_sq
_database_code_depnum_ccdc_archive 'CCDC 2177142'
loop_
_audit_author_name
_audit_author_address
'yi ze zhang'
;anhui university
China
;
_audit_update_record             
;
2022-06-06 deposited with the CCDC.	2022-08-18 downloaded from the CCDC.
;
_audit_creation_date             2021-11-03
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C44 H38.63 N2 O S2, Cl O4'
_chemical_formula_sum            'C44 H38.63 Cl N2 O5 S2'
_chemical_formula_weight         774.97
_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'
H H 0.0000 0.0000 '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'
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'

_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                   9.1378(13)
_cell_length_b                   10.9014(16)
_cell_length_c                   22.637(3)
_cell_angle_alpha                97.152(11)
_cell_angle_beta                 97.379(11)
_cell_angle_gamma                113.666(11)
_cell_volume                     2009.4(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7078
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      67.47
_cell_measurement_theta_min      4.01
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.192
_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            green
_exptl_crystal_density_diffrn    1.281
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             811
_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  0.0632
_diffrn_reflns_av_unetI/netI     0.0584
_diffrn_reflns_Laue_measured_fraction_full 0.968
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            11791
_diffrn_reflns_point_group_measured_fraction_full 0.968
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        62.489
_diffrn_reflns_theta_max         62.489
_diffrn_reflns_theta_min         4.014
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  stoe
_diffrn_measurement_method       ?
_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                4590
_reflns_number_total             6223
_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 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.828
_refine_diff_density_min         -0.623
_refine_diff_density_rms         0.158
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     499
_refine_ls_number_reflns         6223
_refine_ls_number_restraints     270
_refine_ls_R_factor_all          0.1083
_refine_ls_R_factor_gt           0.0800
_refine_ls_restrained_S_all      1.025
_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)+(0.1924P)²+2.0990P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2196
_refine_ls_wR_factor_ref         0.2699
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
C2 \\sim C0: within 3.8A with sigma of 0.01 and sigma for terminal atoms of 0.02
C0AA \\sim C1 \\sim C00F \\sim C00J \\sim C00W \\sim C3: within 3.8A with sigma
of 0.01 and sigma for terminal atoms of 0.02
C00T \\sim C017 \\sim C019 \\sim C01C \\sim C01H \\sim C01J: within 3.8A with
sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C0) \\sim Ueq, Uanis(C2) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C3) \\sim Ueq, Uanis(C00W) \\sim Ueq, Uanis(C00J) \\sim Ueq, Uanis(C00F)
\\sim Ueq, Uanis(C1) \\sim Ueq, Uanis(C0AA) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(C00T) \\sim Ueq, Uanis(C017) \\sim Ueq, Uanis(C019) \\sim Ueq,
Uanis(C01C) \\sim Ueq, Uanis(C01H) \\sim Ueq, Uanis(C01J) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
3. Others
 Sof(H01K)=Sof(H01J)=Sof(C0)=1-FVAR(1)
 Sof(H01H)=Sof(H01I)=Sof(C2)=Sof(H2A)=Sof(H2B)=Sof(H2C)=FVAR(1)
4.a Secondary CH2 refined with riding coordinates:
 C01A(H01A,H01B), C01F(H01K,H01J), C01F(H01H,H01I), C1(H1B,H1A), C3(H3B,H3A),
 C0AA(H0AA,H0AB)
4.b Aromatic/amide H refined with riding coordinates:
 C00C(H00C), C00G(H00G), C00I(H00I), C00L(H00L), C00Q(H00Q), C00R(H00R),
 C00S(H00S), C00U(H00U), C00V(H00V), C00X(H00X), C00Y(H00Y), C012(H012),
 C014(H014), C015(H015), C017(H017), C018(H018), C019(H019), C01C(H01F),
 C01E(H01G), C01G(H01L), C01H(H01M), C01I(H01N), C01J(H01O)
4.c Idealised Me refined as rotating group:
 C01B(H01C,H01D,H01E), C2(H2A,H2B,H2C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
S001 S 0.47242(14) 0.05706(12) 0.57841(5) 0.0247(3) Uani 1 1 d . . . . .
Cl02 Cl 0.69719(16) -0.32901(12) 0.65401(6) 0.0346(4) Uani 1 1 d . . . . .
S003 S 0.91672(15) 0.36969(13) 0.69673(6) 0.0283(3) Uani 1 1 d . . . . .
O005 O -0.0367(4) -0.0492(3) 0.39603(15) 0.0235(7) Uani 1 1 d . . . . .
O007 O 0.8388(6) -0.3539(5) 0.6568(2) 0.0561(12) Uani 1 1 d . . . . .
N008 N 1.6113(5) 0.5543(5) 0.9055(2) 0.0331(10) Uani 1 1 d . . . . .
O009 O 0.5901(6) -0.3971(5) 0.5963(2) 0.0594(13) Uani 1 1 d . . . . .
N00A N -0.3460(6) 0.0790(5) 0.2537(2) 0.0394(12) Uani 1 1 d . . . . .
O00B O 0.6119(6) -0.3834(6) 0.7004(2) 0.0679(15) Uani 1 1 d . . . . .
C00C C 0.7713(6) 0.1095(5) 0.6774(2) 0.0272(11) Uani 1 1 d . . . . .
H00C H 0.696239 0.019613 0.662100 0.033 Uiso 1 1 calc R . . . .
C00D C -0.1684(6) -0.0877(5) 0.3502(2) 0.0230(10) Uani 1 1 d . . . . .
C00E C -0.2876(6) -0.2246(5) 0.3361(2) 0.0250(11) Uani 1 1 d . . . . .
C00G C 0.9080(6) 0.1458(5) 0.7240(2) 0.0259(11) Uani 1 1 d . . . . .
H00G H 0.932395 0.082640 0.742203 0.031 Uiso 1 1 calc R . . . .
C00H C 1.6955(6) 0.4719(5) 0.9141(2) 0.0293(12) Uani 1 1 d . . . . .
C00I C 1.2728(6) 0.4812(5) 0.7767(2) 0.0294(12) Uani 1 1 d . . . . .
H00I H 1.251640 0.520583 0.744455 0.035 Uiso 1 1 calc R . . . .
O00K O 0.7455(7) -0.1884(5) 0.6618(3) 0.0804(19) Uani 1 1 d . . . . .
C00L C -0.4365(6) -0.1598(5) 0.2600(2) 0.0303(12) Uani 1 1 d . . . . .
H00L H -0.524296 -0.184034 0.228251 0.036 Uiso 1 1 calc R . . . .
C00M C 1.0006(6) 0.2832(5) 0.7395(2) 0.0258(11) Uani 1 1 d . . . . .
C00N C 0.7593(6) 0.2174(5) 0.6569(2) 0.0246(11) Uani 1 1 d . . . . .
C00O C 0.3884(6) 0.1239(5) 0.5248(2) 0.0232(10) Uani 1 1 d . . . . .
C00P C -0.3188(6) -0.0183(5) 0.2780(2) 0.0290(11) Uani 1 1 d . . . . .
C00Q C 1.1919(6) 0.2987(5) 0.8322(2) 0.0300(12) Uani 1 1 d . . . . .
H00Q H 1.114926 0.215798 0.837627 0.036 Uiso 1 1 calc R . . . .
C00R C -0.2664(7) -0.3155(5) 0.3695(2) 0.0285(11) Uani 1 1 d . . . . .
H00R H -0.344208 -0.405641 0.360868 0.034 Uiso 1 1 calc R . . . .
C00S C 0.2392(6) 0.0482(5) 0.4815(2) 0.0247(11) Uani 1 1 d . . . . .
H00S H 0.215749 0.095199 0.452814 0.030 Uiso 1 1 calc R . . . .
C00T C 1.6506(7) 0.6774(5) 0.9461(3) 0.0337(12) Uani 1 1 d . U . . .
C00U C 0.6275(6) 0.3113(5) 0.5771(2) 0.0281(11) Uani 1 1 d . . . . .
H00U H 0.704993 0.401564 0.586348 0.034 Uiso 1 1 calc R . . . .
C00V C -0.4217(6) -0.2566(6) 0.2881(2) 0.0295(12) Uani 1 1 d . . . . .
H00V H -0.500409 -0.346167 0.276088 0.035 Uiso 1 1 calc R . . . .
C00X C 0.4872(6) 0.2619(5) 0.5304(2) 0.0276(11) Uani 1 1 d . . . . .
H00X H 0.463605 0.316528 0.505836 0.033 Uiso 1 1 calc R . . . .
C00Y C -0.1805(6) 0.0135(5) 0.3220(2) 0.0281(11) Uani 1 1 d . . . . .
H00Y H -0.097847 0.101717 0.332128 0.034 Uiso 1 1 calc R . . . .
C00Z C 1.1547(6) 0.3575(5) 0.7837(2) 0.0272(11) Uani 1 1 d . . . . .
C010 C 1.4564(6) 0.4888(6) 0.8653(2) 0.0294(12) Uani 1 1 d . . . . .
C011 C 0.6377(6) 0.2127(5) 0.6075(2) 0.0265(11) Uani 1 1 d . . . . .
C012 C 1.3414(6) 0.3624(5) 0.8722(2) 0.0307(12) Uani 1 1 d . . . . .
H012 H 1.365073 0.321128 0.903335 0.037 Uiso 1 1 calc R . . . .
C00W C -0.1301(7) -0.2754(5) 0.4163(2) 0.0290(11) Uani 1 1 d . U . . .
C00J C -0.0171(6) -0.1404(5) 0.4288(2) 0.0250(10) Uani 1 1 d . U . . .
C00F C 0.1258(6) -0.0840(5) 0.4762(2) 0.0263(10) Uani 1 1 d . U . . .
C014 C 1.4204(7) 0.5465(5) 0.8166(3) 0.0319(12) Uani 1 1 d . . . . .
H014 H 1.496746 0.629599 0.811239 0.038 Uiso 1 1 calc R . . . .
C015 C 1.7318(7) 0.4094(7) 0.8640(3) 0.0409(14) Uani 1 1 d . . . . .
H015 H 1.703565 0.424892 0.825617 0.049 Uiso 1 1 calc R . . . .
C017 C 1.5350(8) 0.7282(6) 0.9537(3) 0.0408(13) Uani 1 1 d . U . . .
H017 H 1.428581 0.679422 0.932138 0.049 Uiso 1 1 calc R . . . .
C018 C 1.7439(7) 0.4477(7) 0.9709(3) 0.0399(14) Uani 1 1 d . . . . .
H018 H 1.722665 0.488590 1.005289 0.048 Uiso 1 1 calc R . . . .
C019 C 1.8475(8) 0.8733(6) 1.0197(3) 0.0473(14) Uani 1 1 d . U . . .
H019 H 1.952685 0.921096 1.042464 0.057 Uiso 1 1 calc R . . . .
C01A C -0.2351(7) 0.2230(6) 0.2738(3) 0.0373(13) Uani 1 1 d . . . . .
H01A H -0.246485 0.272026 0.241826 0.045 Uiso 1 1 calc R . . . .
H01B H -0.123815 0.232368 0.281045 0.045 Uiso 1 1 calc R . . . .
C01B C -0.2682(8) 0.2858(6) 0.3312(3) 0.0393(14) Uani 1 1 d . . . . .
H01C H -0.374359 0.285058 0.323072 0.059 Uiso 1 1 calc GR . . . .
H01D H -0.187459 0.378232 0.344804 0.059 Uiso 1 1 calc GR . . . .
H01E H -0.263856 0.234014 0.362193 0.059 Uiso 1 1 calc GR . . . .
C01C C 1.8091(8) 0.7528(6) 0.9790(3) 0.0419(13) Uani 1 1 d . U . . .
H01F H 1.889309 0.722714 0.973807 0.050 Uiso 1 1 calc R . . . .
C01E C 1.8219(9) 0.3649(7) 0.9765(3) 0.0507(17) Uani 1 1 d . . . . .
H01G H 1.852048 0.349143 1.014632 0.061 Uiso 1 1 calc R . . . .
C01F C -0.5039(10) 0.0495(7) 0.2133(4) 0.0558(19) Uani 1 1 d . . . . .
H01K H -0.593698 -0.036654 0.213796 0.067 Uiso 0.12(2) 1 calc R . P A 2
H01J H -0.535827 0.124448 0.214993 0.067 Uiso 0.12(2) 1 calc R . P A 2
H01H H -0.590479 -0.028161 0.222894 0.067 Uiso 0.88(2) 1 calc R . P A 1
H01I H -0.529570 0.127521 0.220559 0.067 Uiso 0.88(2) 1 calc R . P A 1
C01G C 1.8096(8) 0.3242(7) 0.8708(3) 0.0473(16) Uani 1 1 d . . . . .
H01L H 1.829216 0.280809 0.836715 0.057 Uiso 1 1 calc R . . . .
C01H C 1.7342(9) 0.9225(7) 1.0269(3) 0.0540(15) Uani 1 1 d . U . . .
H01M H 1.761343 1.003037 1.054176 0.065 Uiso 1 1 calc R . . . .
C01I C 1.8568(8) 0.3038(7) 0.9258(3) 0.0528(18) Uani 1 1 d . . . . .
H01N H 1.912392 0.249222 0.930011 0.063 Uiso 1 1 calc R . . . .
C01J C 1.5764(9) 0.8497(7) 0.9925(3) 0.0500(14) Uani 1 1 d . U . . .
H01O H 1.498697 0.883638 0.995991 0.060 Uiso 1 1 calc R . . . .
C0 C -0.434(8) 0.046(6) 0.183(3) 0.042(10) Uani 0.12(2) 1 d . U P A 2
C1 C 0.1407(7) -0.1789(5) 0.5175(2) 0.0291(11) Uani 1 1 d . U . . .
H1B H 0.216440 -0.214127 0.505090 0.035 Uiso 1 1 calc R . . . .
H1A H 0.186699 -0.126822 0.558564 0.035 Uiso 1 1 calc R . . . .
C3 C -0.1052(8) -0.3717(6) 0.4537(3) 0.0372(12) Uani 1 1 d . U . . .
H3B H -0.041864 -0.413425 0.435289 0.045 Uiso 1 1 calc R . . . .
H3A H -0.209933 -0.443741 0.454788 0.045 Uiso 1 1 calc R . . . .
C0AA C -0.0172(7) -0.2974(6) 0.5178(3) 0.0377(12) Uani 1 1 d . U . . .
H0AA H -0.086016 -0.264591 0.537743 0.045 Uiso 1 1 calc R . . . .
H0AB H 0.004425 -0.360112 0.540512 0.045 Uiso 1 1 calc R . . . .
C2 C -0.4951(12) 0.0193(10) 0.1481(5) 0.069(3) Uani 0.88(2) 1 d . U P A 1
H2A H -0.426863 0.101868 0.136273 0.103 Uiso 0.88(2) 1 calc GR . P A 1
H2B H -0.602515 -0.017048 0.123556 0.103 Uiso 0.88(2) 1 calc GR . P A 1
H2C H -0.450158 -0.046210 0.142384 0.103 Uiso 0.88(2) 1 calc GR . P A 1


_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
S001 C00O 1.738(5) . ?
S001 C011 1.733(5) . ?
Cl02 O007 1.420(5) . ?
Cl02 O009 1.437(5) . ?
Cl02 O00B 1.435(5) . ?
Cl02 O00K 1.395(5) . ?
S003 C00M 1.740(5) . ?
S003 C00N 1.737(5) . ?
O005 C00D 1.366(6) . ?
O005 C00J 1.365(6) . ?
N008 C00H 1.414(7) . ?
N008 C00T 1.413(7) . ?
N008 C010 1.427(7) . ?
N00A C00P 1.346(7) . ?
N00A C01A 1.457(7) . ?
N00A C01F 1.496(8) . ?
N00A C0 1.62(7) . ?
C00C C00G 1.411(7) . ?
C00C C00N 1.356(7) . ?
C00D C00E 1.415(7) . ?
C00D C00Y 1.375(7) . ?
C00E C00R 1.375(7) . ?
C00E C00V 1.423(7) . ?
C00G C00M 1.363(8) . ?
C00H C015 1.395(8) . ?
C00H C018 1.395(8) . ?
C00I C00Z 1.391(8) . ?
C00I C014 1.378(8) . ?
C00L C00P 1.450(8) . ?
C00L C00V 1.340(8) . ?
C00M C00Z 1.470(7) . ?
C00N C011 1.453(7) . ?
C00O C00S 1.433(7) . ?
C00O C00X 1.388(7) . ?
C00P C00Y 1.397(7) . ?
C00Q C00Z 1.410(7) . ?
C00Q C012 1.390(8) . ?
C00R C00W 1.405(7) . ?
C00S C00F 1.375(8) . ?
C00T C017 1.394(9) . ?
C00T C01C 1.394(9) . ?
C00U C00X 1.418(7) . ?
C00U C011 1.372(8) . ?
C010 C012 1.400(8) . ?
C010 C014 1.401(8) . ?
C00W C00J 1.384(7) . ?
C00W C3 1.494(8) . ?
C00J C00F 1.437(7) . ?
C00F C1 1.511(7) . ?
C015 C01G 1.388(9) . ?
C017 C01J 1.376(9) . ?
C018 C01E 1.364(9) . ?
C019 C01C 1.394(9) . ?
C019 C01H 1.360(10) . ?
C01A C01B 1.517(9) . ?
C01E C01I 1.393(10) . ?
C01F C0 1.00(6) . ?
C01F C2 1.493(14) . ?
C01G C01I 1.338(10) . ?
C01H C01J 1.398(10) . ?
C1 C0AA 1.503(8) . ?
C3 C0AA 1.514(8) . ?

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
C011 S001 C00O 92.7(2) . . ?
O007 Cl02 O009 109.5(3) . . ?
O007 Cl02 O00B 109.7(3) . . ?
O00B Cl02 O009 107.9(3) . . ?
O00K Cl02 O007 108.2(3) . . ?
O00K Cl02 O009 110.6(4) . . ?
O00K Cl02 O00B 110.9(4) . . ?
C00N S003 C00M 91.6(2) . . ?
C00J O005 C00D 121.4(4) . . ?
C00H N008 C010 115.7(4) . . ?
C00T N008 C00H 122.2(4) . . ?
C00T N008 C010 119.6(5) . . ?
C00P N00A C01A 121.4(5) . . ?
C00P N00A C01F 122.1(5) . . ?
C00P N00A C0 120(2) . . ?
C01A N00A C01F 115.6(5) . . ?
C01A N00A C0 112(2) . . ?
C01F N00A C0 37(2) . . ?
C00N C00C C00G 113.9(5) . . ?
O005 C00D C00E 119.7(4) . . ?
O005 C00D C00Y 116.6(4) . . ?
C00Y C00D C00E 123.6(5) . . ?
C00D C00E C00V 116.4(5) . . ?
C00R C00E C00D 118.4(5) . . ?
C00R C00E C00V 125.2(5) . . ?
C00M C00G C00C 113.0(4) . . ?
C015 C00H N008 119.4(5) . . ?
C015 C00H C018 117.3(5) . . ?
C018 C00H N008 123.2(5) . . ?
C014 C00I C00Z 121.4(5) . . ?
C00V C00L C00P 121.5(5) . . ?
C00G C00M S003 110.8(4) . . ?
C00G C00M C00Z 128.2(5) . . ?
C00Z C00M S003 120.9(4) . . ?
C00C C00N S003 110.7(4) . . ?
C00C C00N C011 126.9(5) . . ?
C011 C00N S003 122.4(4) . . ?
C00S C00O S001 125.2(4) . . ?
C00X C00O S001 109.8(4) . . ?
C00X C00O C00S 125.0(4) . . ?
N00A C00P C00L 120.3(5) . . ?
N00A C00P C00Y 121.6(5) . . ?
C00Y C00P C00L 118.1(5) . . ?
C012 C00Q C00Z 121.2(5) . . ?
C00E C00R C00W 121.6(5) . . ?
C00F C00S C00O 129.3(5) . . ?
C017 C00T N008 121.7(5) . . ?
C017 C00T C01C 118.2(6) . . ?
C01C C00T N008 120.0(5) . . ?
C011 C00U C00X 113.3(5) . . ?
C00L C00V C00E 121.1(5) . . ?
C00O C00X C00U 113.4(5) . . ?
C00D C00Y C00P 118.9(5) . . ?
C00I C00Z C00M 121.8(5) . . ?
C00I C00Z C00Q 118.0(5) . . ?
C00Q C00Z C00M 120.1(5) . . ?
C012 C010 N008 120.4(5) . . ?
C012 C010 C014 119.0(5) . . ?
C014 C010 N008 120.5(5) . . ?
C00N C011 S001 117.5(4) . . ?
C00U C011 S001 110.7(4) . . ?
C00U C011 C00N 131.8(5) . . ?
C00Q C012 C010 119.8(5) . . ?
C00R C00W C3 122.7(5) . . ?
C00J C00W C00R 118.1(5) . . ?
C00J C00W C3 119.2(5) . . ?
O005 C00J C00W 120.8(4) . . ?
O005 C00J C00F 114.8(4) . . ?
C00W C00J C00F 124.4(5) . . ?
C00S C00F C00J 120.1(5) . . ?
C00S C00F C1 124.1(5) . . ?
C00J C00F C1 115.7(5) . . ?
C00I C014 C010 120.6(5) . . ?
C01G C015 C00H 120.8(6) . . ?
C01J C017 C00T 120.9(6) . . ?
C01E C018 C00H 120.8(6) . . ?
C01H C019 C01C 121.4(6) . . ?
N00A C01A C01B 111.9(5) . . ?
C00T C01C C019 120.1(6) . . ?
C018 C01E C01I 120.7(6) . . ?
C0 C01F N00A 78(4) . . ?
C2 C01F N00A 111.0(8) . . ?
C01I C01G C015 121.0(6) . . ?
C019 C01H C01J 118.8(6) . . ?
C01G C01I C01E 119.4(6) . . ?
C017 C01J C01H 120.5(7) . . ?
C01F C0 N00A 65(4) . . ?
C0AA C1 C00F 114.5(5) . . ?
C00W C3 C0AA 110.7(5) . . ?
C1 C0AA C3 110.8(5) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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 2177143'
loop_
_audit_author_name
_audit_author_address
'yi ze zhang'
;anhui university
China
;
_audit_update_record             
;
2022-06-06 deposited with the CCDC.	2022-08-18 downloaded from the CCDC.
;
_audit_creation_date             2021-07-30
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H37 N2 O S, Cl O4, C H2 Cl2'
_chemical_formula_sum            'C41 H39 Cl3 N2 O5 S'
_chemical_formula_weight         778.15
_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'
H H 0.0000 0.0000 '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'
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'

_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                   9.2481(9)
_cell_length_b                   10.6765(11)
_cell_length_c                   20.117(2)
_cell_angle_alpha                86.255(8)
_cell_angle_beta                 85.743(8)
_cell_angle_gamma                67.366(8)
_cell_volume                     1826.8(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9462
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      69.93
_cell_measurement_theta_min      4.41
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.204
_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            blue
_exptl_crystal_density_diffrn    1.415
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             812
_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  0.0609
_diffrn_reflns_av_unetI/netI     0.0612
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            12431
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        62.490
_diffrn_reflns_theta_max         62.490
_diffrn_reflns_theta_min         4.411
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  stoe
_diffrn_measurement_method       ?
_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                4054
_reflns_number_total             5724
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_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         0.655
_refine_diff_density_min         -0.531
_refine_diff_density_rms         0.123
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     471
_refine_ls_number_reflns         5724
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1070
_refine_ls_R_factor_gt           0.0706
_refine_ls_restrained_S_all      1.041
_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)+(0.1104P)²+6.2324P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1733
_refine_ls_wR_factor_ref         0.2179
_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:
 C00R(H00A,H00B), C00X(H00C,H00D), C012(H01A,H01B), C013(H01C,H01D), C014(H01E,
 H01F), C01G(H01Q,H01R)
2.b Aromatic/amide H refined with riding coordinates:
 C00F(H00F), C00M(H00M), C00N(H00N), C00O(H00O), C00Q(H00Q), C00S(H00S),
 C00U(H00U), C00V(H00V), C00W(H00W), C00Y(H00Y), C00Z(H00Z), C011(H011),
 C015(H015), C016(H016), C017(H017), C018(H018), C019(H019), C01A(H01G),
 C01C(H01K), C01D(H01L), C01F(H01P)
2.c Idealised Me refined as rotating group:
 C01B(H01H,H01I,H01J), C01E(H01M,H01N,H01O)
;
_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
S001 S 0.39411(14) 0.54120(12) 0.58408(6) 0.0186(3) Uani 1 1 d . . . . .
Cl02 Cl 0.97676(15) 1.11988(12) 0.67308(7) 0.0256(3) Uani 1 1 d . . . . .
Cl03 Cl 1.1101(2) 1.1039(2) 0.86515(10) 0.0569(5) Uani 1 1 d . . . . .
Cl04 Cl 1.2969(2) 0.8173(2) 0.89658(9) 0.0588(5) Uani 1 1 d . . . . .
O005 O 0.0429(4) 0.4938(3) 0.38662(16) 0.0178(7) Uani 1 1 d . . . . .
O006 O 1.1360(5) 1.1051(4) 0.6756(2) 0.0395(10) Uani 1 1 d . . . . .
O007 O 0.9512(6) 1.0233(4) 0.7177(2) 0.0424(11) Uani 1 1 d . . . . .
N008 N 0.7238(5) 0.6853(4) 0.8416(2) 0.0220(9) Uani 1 1 d . . . . .
N009 N -0.3551(5) 0.6687(4) 0.2304(2) 0.0224(10) Uani 1 1 d . . . . .
O00A O 0.8773(5) 1.2529(4) 0.6890(3) 0.0623(16) Uani 1 1 d . . . . .
O00B O 0.9494(6) 1.0915(6) 0.6073(2) 0.0570(14) Uani 1 1 d . . . . .
C00C C -0.0360(5) 0.4702(5) 0.3373(2) 0.0164(10) Uani 1 1 d . . . . .
C00D C 0.1463(6) 0.3904(5) 0.4226(2) 0.0181(11) Uani 1 1 d . . . . .
C00E C 0.2186(5) 0.4312(5) 0.4742(2) 0.0179(11) Uani 1 1 d . . . . .
C00F C -0.1444(6) 0.5828(5) 0.3059(2) 0.0195(11) Uani 1 1 d . . . . .
H00F H -0.155851 0.670021 0.316065 0.023 Uiso 1 1 calc R . . . .
C00G C -0.2376(6) 0.5627(5) 0.2580(2) 0.0208(11) Uani 1 1 d . . . . .
C00H C -0.0084(6) 0.3356(5) 0.3223(2) 0.0188(11) Uani 1 1 d . . . . .
C00I C 0.1783(6) 0.2559(5) 0.4091(2) 0.0192(11) Uani 1 1 d . . . . .
C00J C 0.6465(6) 0.6877(5) 0.7834(2) 0.0188(11) Uani 1 1 d . . . . .
C00K C 0.4829(6) 0.6895(5) 0.6694(2) 0.0189(11) Uani 1 1 d . . . . .
C00L C 0.7745(6) 0.5634(5) 0.8842(3) 0.0224(11) Uani 1 1 d . . . . .
C00M C 0.6810(6) 0.5679(5) 0.7497(3) 0.0202(11) Uani 1 1 d . . . . .
H00M H 0.758840 0.487636 0.764489 0.024 Uiso 1 1 calc R . . . .
C00N C 0.5999(6) 0.5685(5) 0.6943(2) 0.0183(11) Uani 1 1 d . . . . .
H00N H 0.622652 0.487752 0.673109 0.022 Uiso 1 1 calc R . . . .
C00O C 0.4532(6) 0.8084(5) 0.7029(3) 0.0215(11) Uani 1 1 d . . . . .
H00O H 0.377757 0.889564 0.687520 0.026 Uiso 1 1 calc R . . . .
C00P C 0.2558(6) 0.6263(5) 0.5251(3) 0.0211(11) Uani 1 1 d . . . . .
C00Q C 0.5332(6) 0.8083(5) 0.7583(3) 0.0228(12) Uani 1 1 d . . . . .
H00Q H 0.511689 0.889264 0.779166 0.027 Uiso 1 1 calc R . . . .
C00R C 0.3189(6) 0.3190(5) 0.5204(2) 0.0199(11) Uani 1 1 d . . . . .
H00A H 0.300857 0.351534 0.565363 0.024 Uiso 1 1 calc R . . . .
H00B H 0.428478 0.298064 0.507181 0.024 Uiso 1 1 calc R . . . .
C00S C -0.2057(6) 0.4257(5) 0.2406(3) 0.0222(11) Uani 1 1 d . . . . .
H00S H -0.260959 0.410592 0.207258 0.027 Uiso 1 1 calc R . . . .
C00T C 0.3894(6) 0.6916(5) 0.6136(2) 0.0189(11) Uani 1 1 d . . . . .
C00U C 0.2127(6) 0.7656(5) 0.5292(3) 0.0205(11) Uani 1 1 d . . . . .
H00U H 0.141517 0.829119 0.501545 0.025 Uiso 1 1 calc R . . . .
C00V C 0.2859(6) 0.8015(5) 0.5788(3) 0.0226(11) Uani 1 1 d . . . . .
H00V H 0.266847 0.891107 0.587632 0.027 Uiso 1 1 calc R . . . .
C00W C 0.0988(6) 0.2295(5) 0.3594(3) 0.0229(11) Uani 1 1 d . . . . .
H00W H 0.117090 0.140093 0.350578 0.027 Uiso 1 1 calc R . . . .
C00X C 0.2870(6) 0.1879(5) 0.5210(3) 0.0244(12) Uani 1 1 d . . . . .
H00C H 0.364368 0.116759 0.546648 0.029 Uiso 1 1 calc R . . . .
H00D H 0.184130 0.203318 0.542040 0.029 Uiso 1 1 calc R . . . .
C00Y C 0.1957(6) 0.5650(5) 0.4787(3) 0.0212(11) Uani 1 1 d . . . . .
H00Y H 0.132093 0.624318 0.447249 0.025 Uiso 1 1 calc R . . . .
C00Z C 0.7605(6) 0.9008(5) 0.8292(3) 0.0251(12) Uani 1 1 d . . . . .
H00Z H 0.779879 0.889803 0.783470 0.030 Uiso 1 1 calc R . . . .
C010 C 0.7245(5) 0.8044(5) 0.8690(2) 0.0196(11) Uani 1 1 d . . . . .
C011 C -0.0966(6) 0.3182(5) 0.2718(3) 0.0217(11) Uani 1 1 d . . . . .
H011 H -0.079313 0.230861 0.259596 0.026 Uiso 1 1 calc R . . . .
C012 C -0.3970(6) 0.8092(5) 0.2498(3) 0.0246(12) Uani 1 1 d . . . . .
H01A H -0.440943 0.870749 0.212365 0.030 Uiso 1 1 calc R . . . .
H01B H -0.302883 0.821100 0.260865 0.030 Uiso 1 1 calc R . . . .
C013 C 0.2944(7) 0.1432(5) 0.4503(3) 0.0272(12) Uani 1 1 d . . . . .
H01C H 0.399580 0.121010 0.430345 0.033 Uiso 1 1 calc R . . . .
H01D H 0.269977 0.062513 0.451095 0.033 Uiso 1 1 calc R . . . .
C014 C -0.4554(6) 0.6505(6) 0.1818(3) 0.0261(12) Uani 1 1 d . . . . .
H01E H -0.558816 0.722257 0.185885 0.031 Uiso 1 1 calc R . . . .
H01F H -0.466774 0.564460 0.191632 0.031 Uiso 1 1 calc R . . . .
C015 C 0.7377(6) 1.0314(6) 0.9254(3) 0.0311(13) Uani 1 1 d . . . . .
H015 H 0.742791 1.106704 0.944319 0.037 Uiso 1 1 calc R . . . .
C016 C 0.6726(6) 0.5091(5) 0.9138(3) 0.0262(12) Uani 1 1 d . . . . .
H016 H 0.567869 0.545706 0.903174 0.031 Uiso 1 1 calc R . . . .
C017 C 0.7007(7) 0.9371(6) 0.9646(3) 0.0295(13) Uani 1 1 d . . . . .
H017 H 0.680836 0.948920 1.010203 0.035 Uiso 1 1 calc R . . . .
C018 C 0.7675(6) 1.0141(5) 0.8574(3) 0.0266(12) Uani 1 1 d . . . . .
H018 H 0.792306 1.078091 0.830498 0.032 Uiso 1 1 calc R . . . .
C019 C 0.7242(7) 0.3997(6) 0.9595(3) 0.0295(13) Uani 1 1 d . . . . .
H019 H 0.653778 0.364180 0.979786 0.035 Uiso 1 1 calc R . . . .
C01A C 0.6923(6) 0.8240(6) 0.9374(3) 0.0276(12) Uani 1 1 d . . . . .
H01G H 0.665267 0.761541 0.964511 0.033 Uiso 1 1 calc R . . . .
C01B C -0.3881(7) 0.6528(7) 0.1112(3) 0.0361(14) Uani 1 1 d . . . . .
H01H H -0.463541 0.654369 0.080507 0.054 Uiso 1 1 calc GR . . . .
H01I H -0.294280 0.573215 0.104954 0.054 Uiso 1 1 calc GR . . . .
H01J H -0.363835 0.732399 0.103263 0.054 Uiso 1 1 calc GR . . . .
C01C C 0.9328(6) 0.5050(6) 0.8990(3) 0.0332(14) Uani 1 1 d . . . . .
H01K H 1.004141 0.539461 0.878740 0.040 Uiso 1 1 calc R . . . .
C01D C 0.8807(7) 0.3437(6) 0.9747(3) 0.0346(14) Uani 1 1 d . . . . .
H01L H 0.915469 0.271293 1.005685 0.042 Uiso 1 1 calc R . . . .
C01E C -0.5141(7) 0.8450(6) 0.3089(3) 0.0355(14) Uani 1 1 d . . . . .
H01M H -0.608981 0.836624 0.297661 0.053 Uiso 1 1 calc GR . . . .
H01N H -0.536813 0.936790 0.320428 0.053 Uiso 1 1 calc GR . . . .
H01O H -0.471019 0.784497 0.346179 0.053 Uiso 1 1 calc GR . . . .
C01F C 0.9820(7) 0.3946(7) 0.9444(3) 0.0408(16) Uani 1 1 d . . . . .
H01P H 1.087379 0.355180 0.953950 0.049 Uiso 1 1 calc R . . . .
C01G C 1.1622(8) 0.9353(7) 0.8426(3) 0.0453(17) Uani 1 1 d . . . . .
H01Q H 1.208429 0.925291 0.797398 0.054 Uiso 1 1 calc R . . . .
H01R H 1.068420 0.915127 0.843302 0.054 Uiso 1 1 calc R . . . .


_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
S001 C00P 1.749(5) . ?
S001 C00T 1.732(5) . ?
Cl02 O006 1.424(4) . ?
Cl02 O007 1.400(4) . ?
Cl02 O00A 1.406(5) . ?
Cl02 O00B 1.437(5) . ?
Cl03 C01G 1.756(7) . ?
Cl04 C01G 1.769(7) . ?
O005 C00C 1.366(6) . ?
O005 C00D 1.358(6) . ?
N008 C00J 1.412(6) . ?
N008 C00L 1.446(7) . ?
N008 C010 1.422(7) . ?
N009 C00G 1.354(7) . ?
N009 C012 1.469(7) . ?
N009 C014 1.466(6) . ?
C00C C00F 1.384(7) . ?
C00C C00H 1.409(7) . ?
C00D C00E 1.448(7) . ?
C00D C00I 1.392(7) . ?
C00E C00R 1.512(7) . ?
C00E C00Y 1.369(7) . ?
C00F C00G 1.419(7) . ?
C00G C00S 1.438(7) . ?
C00H C00W 1.399(7) . ?
C00H C011 1.413(7) . ?
C00I C00W 1.387(7) . ?
C00I C013 1.515(7) . ?
C00J C00M 1.401(7) . ?
C00J C00Q 1.402(7) . ?
C00K C00N 1.418(7) . ?
C00K C00O 1.399(7) . ?
C00K C00T 1.461(7) . ?
C00L C016 1.367(8) . ?
C00L C01C 1.399(8) . ?
C00M C00N 1.386(7) . ?
C00O C00Q 1.382(7) . ?
C00P C00U 1.391(7) . ?
C00P C00Y 1.429(7) . ?
C00R C00X 1.537(7) . ?
C00S C011 1.356(7) . ?
C00T C00V 1.382(7) . ?
C00U C00V 1.397(7) . ?
C00X C013 1.517(7) . ?
C00Z C010 1.388(8) . ?
C00Z C018 1.395(8) . ?
C010 C01A 1.397(8) . ?
C012 C01E 1.510(8) . ?
C014 C01B 1.511(8) . ?
C015 C017 1.369(9) . ?
C015 C018 1.386(8) . ?
C016 C019 1.391(8) . ?
C017 C01A 1.389(8) . ?
C019 C01D 1.387(8) . ?
C01C C01F 1.392(9) . ?
C01D C01F 1.345(9) . ?

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
C00T S001 C00P 92.6(2) . . ?
O006 Cl02 O00B 109.4(3) . . ?
O007 Cl02 O006 108.3(3) . . ?
O007 Cl02 O00A 111.7(3) . . ?
O007 Cl02 O00B 107.7(3) . . ?
O00A Cl02 O006 109.5(3) . . ?
O00A Cl02 O00B 110.2(3) . . ?
C00D O005 C00C 121.6(4) . . ?
C00J N008 C00L 119.2(4) . . ?
C00J N008 C010 123.1(4) . . ?
C010 N008 C00L 116.3(4) . . ?
C00G N009 C012 122.3(4) . . ?
C00G N009 C014 122.2(4) . . ?
C014 N009 C012 115.3(4) . . ?
O005 C00C C00F 116.9(4) . . ?
O005 C00C C00H 119.5(4) . . ?
C00F C00C C00H 123.5(4) . . ?
O005 C00D C00E 115.3(4) . . ?
O005 C00D C00I 120.7(4) . . ?
C00I C00D C00E 124.0(4) . . ?
C00D C00E C00R 116.4(4) . . ?
C00Y C00E C00D 120.1(4) . . ?
C00Y C00E C00R 123.5(4) . . ?
C00C C00F C00G 118.7(5) . . ?
N009 C00G C00F 121.1(5) . . ?
N009 C00G C00S 120.9(4) . . ?
C00F C00G C00S 118.0(4) . . ?
C00C C00H C011 116.7(4) . . ?
C00W C00H C00C 118.6(4) . . ?
C00W C00H C011 124.7(5) . . ?
C00D C00I C013 119.2(4) . . ?
C00W C00I C00D 118.6(4) . . ?
C00W C00I C013 122.1(4) . . ?
C00M C00J N008 120.2(4) . . ?
C00M C00J C00Q 118.6(4) . . ?
C00Q C00J N008 121.2(4) . . ?
C00N C00K C00T 122.6(4) . . ?
C00O C00K C00N 117.2(4) . . ?
C00O C00K C00T 120.2(4) . . ?
C016 C00L N008 122.7(5) . . ?
C016 C00L C01C 119.2(5) . . ?
C01C C00L N008 118.0(5) . . ?
C00N C00M C00J 120.3(4) . . ?
C00M C00N C00K 121.4(4) . . ?
C00Q C00O C00K 121.7(5) . . ?
C00U C00P S001 109.4(4) . . ?
C00U C00P C00Y 124.2(4) . . ?
C00Y C00P S001 126.4(4) . . ?
C00O C00Q C00J 120.8(5) . . ?
C00E C00R C00X 114.0(4) . . ?
C011 C00S C00G 121.3(5) . . ?
C00K C00T S001 120.4(4) . . ?
C00V C00T S001 110.3(4) . . ?
C00V C00T C00K 129.3(5) . . ?
C00P C00U C00V 113.9(4) . . ?
C00T C00V C00U 113.8(4) . . ?
C00I C00W C00H 120.9(5) . . ?
C013 C00X C00R 110.3(4) . . ?
C00E C00Y C00P 129.1(5) . . ?
C010 C00Z C018 120.3(5) . . ?
C00Z C010 N008 121.1(5) . . ?
C00Z C010 C01A 119.2(5) . . ?
C01A C010 N008 119.7(5) . . ?
C00S C011 C00H 121.7(5) . . ?
N009 C012 C01E 112.2(5) . . ?
C00I C013 C00X 109.9(4) . . ?
N009 C014 C01B 111.7(4) . . ?
C017 C015 C018 119.6(5) . . ?
C00L C016 C019 120.6(5) . . ?
C015 C017 C01A 121.2(5) . . ?
C015 C018 C00Z 120.0(5) . . ?
C01D C019 C016 119.9(5) . . ?
C017 C01A C010 119.7(5) . . ?
C01F C01C C00L 119.2(6) . . ?
C01F C01D C019 119.6(6) . . ?
C01D C01F C01C 121.5(5) . . ?
Cl03 C01G Cl04 112.4(4) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_2_sq
_database_code_depnum_ccdc_archive 'CCDC 2177259'
loop_
_audit_author_name
_audit_author_address
'yi ze zhang'
;anhui university
China
;
_audit_update_record             
;
2022-06-09 deposited with the CCDC.	2022-08-18 downloaded from the CCDC.
;
_audit_creation_date             2022-06-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Cl O4, C36 H35 N2 O'
_chemical_formula_sum            'C36 H35 Cl N2 O5'
_chemical_formula_weight         611.11
_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'
H H 0.0000 0.0000 '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'
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'

_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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.1361(4)
_cell_length_b                   20.8271(8)
_cell_length_c                   15.0291(5)
_cell_angle_alpha                90
_cell_angle_beta                 97.033(3)
_cell_angle_gamma                90
_cell_volume                     3148.9(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    16413
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      69.51
_cell_measurement_theta_min      4.40
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.444
_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            yellow
_exptl_crystal_density_diffrn    1.289
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1288
_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  0.0136
_diffrn_reflns_av_unetI/netI     0.0146
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            13707
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        62.452
_diffrn_reflns_theta_max         62.452
_diffrn_reflns_theta_min         4.395
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  stoe
_diffrn_measurement_method       ?
_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                4026
_reflns_number_total             4926
_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    ?
_refine_diff_density_max         0.653
_refine_diff_density_min         -0.287
_refine_diff_density_rms         0.039
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     399
_refine_ls_number_reflns         4926
_refine_ls_number_restraints     426
_refine_ls_R_factor_all          0.0600
_refine_ls_R_factor_gt           0.0498
_refine_ls_restrained_S_all      1.152
_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)+(0.0813P)²+1.4268P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1430
_refine_ls_wR_factor_ref         0.1524
_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. Uiso/Uaniso restraints and constraints
C018 \\sim C017 \\sim N005 \\sim C010 \\sim C015: within 3.8A with sigma of
0.01 and sigma for terminal atoms of 0.02
C00M \\sim C007 \\sim C00A \\sim C00V \\sim C016 \\sim C013: within 3.8A with
sigma of 0.01 and sigma for terminal atoms of 0.02
Cl01 \\sim O004 \\sim O00C \\sim O00K \\sim O00T: within 3.8A with sigma of
0.01 and sigma for terminal atoms of 0.02
C00Q \\sim C00X \\sim C011 \\sim C012 \\sim C014 \\sim C00G: within 3.8A with
sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C018) \\sim Ueq, Uanis(C017) \\sim Ueq, Uanis(C010) \\sim Ueq,
Uanis(C015) \\sim Ueq, Uanis(N005) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C013) \\sim Ueq, Uanis(C016) \\sim Ueq, Uanis(C00V) \\sim Ueq,
Uanis(C00A) \\sim Ueq, Uanis(C007) \\sim Ueq, Uanis(C00M) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(Cl01) \\sim Ueq, Uanis(O004) \\sim Ueq, Uanis(O00C) \\sim Ueq,
Uanis(O00K) \\sim Ueq, Uanis(O00T) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C00G) \\sim Ueq, Uanis(C00Q) \\sim Ueq, Uanis(C00X) \\sim Ueq,
Uanis(C011) \\sim Ueq, Uanis(C012) \\sim Ueq, Uanis(C014) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
3.a Secondary CH2 refined with riding coordinates:
 C00V(H00A,H00B), C010(H01A,H01B), C013(H01C,H01D), C016(H01H,H01I), C017(H01J,
 H01K)
3.b Aromatic/amide H refined with riding coordinates:
 C009(H009), C00E(H00E), C00F(H00F), C00H(H00H), C00I(H00I), C00J(H00J),
 C00N(H00N), C00O(H00O), C00Q(H00Q), C00R(H00R), C00S(H00S), C00U(H00U),
 C00W(H00W), C00X(H00X), C00Y(H00Y), C00Z(H00Z), C011(H011), C012(H012),
 C014(H014)
3.c Idealised Me refined as rotating group:
 C015(H01E,H01F,H01G), C018(H01L,H01M,H01N)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 0.70911(7) 0.43785(3) 0.24052(4) 0.0675(2) Uani 1 1 d . U . . .
O002 O 0.68400(15) 0.26879(7) 0.58222(10) 0.0502(4) Uani 1 1 d . . . . .
N003 N 0.27118(19) 0.25349(10) 1.02015(13) 0.0534(5) Uani 1 1 d . . . . .
O004 O 0.8437(3) 0.43950(13) 0.28115(19) 0.1052(8) Uani 1 1 d . U . . .
N005 N 0.8326(3) 0.09935(11) 0.41075(16) 0.0731(6) Uani 1 1 d . U . . .
C006 C 0.4951(2) 0.28931(11) 0.80557(14) 0.0467(5) Uani 1 1 d . . . . .
C007 C 0.6618(2) 0.33133(11) 0.59877(15) 0.0487(5) Uani 1 1 d . U . . .
C008 C 0.7461(2) 0.24946(11) 0.51091(14) 0.0468(5) Uani 1 1 d . . . . .
C009 C 0.4170(2) 0.21621(11) 0.91413(15) 0.0498(5) Uani 1 1 d . . . . .
H009 H 0.414751 0.174876 0.937306 0.060 Uiso 1 1 calc R . . . .
C00A C 0.5891(2) 0.34381(11) 0.67386(15) 0.0486(5) Uani 1 1 d . U . . .
C00B C 0.3493(2) 0.26578(11) 0.95180(14) 0.0471(5) Uani 1 1 d . . . . .
O00C O 0.6251(3) 0.43420(14) 0.30931(16) 0.1075(8) Uani 1 1 d . U . . .
C00D C 0.2175(2) 0.19087(12) 1.03046(15) 0.0505(6) Uani 1 1 d . . . . .
C00E C 0.4871(2) 0.22809(11) 0.84297(14) 0.0470(5) Uani 1 1 d . . . . .
H00E H 0.530719 0.194181 0.818851 0.056 Uiso 1 1 calc R . . . .
C00F C 0.3605(2) 0.32785(12) 0.91707(16) 0.0531(6) Uani 1 1 d . . . . .
H00F H 0.318839 0.361918 0.942332 0.064 Uiso 1 1 calc R . . . .
C00G C 0.2405(2) 0.30209(12) 1.08101(15) 0.0542(6) Uani 1 1 d . U . . .
C00H C 0.5657(2) 0.29399(11) 0.72762(14) 0.0467(5) Uani 1 1 d . . . . .
H00H H 0.601899 0.255318 0.711395 0.056 Uiso 1 1 calc R . . . .
C00I C 0.7578(2) 0.18502(12) 0.49876(15) 0.0535(6) Uani 1 1 d . . . . .
H00I H 0.725964 0.156235 0.538381 0.064 Uiso 1 1 calc R . . . .
C00J C 0.4314(2) 0.33929(11) 0.84665(16) 0.0520(6) Uani 1 1 d . . . . .
H00J H 0.437608 0.381034 0.825586 0.062 Uiso 1 1 calc R . . . .
O00K O 0.6802(3) 0.49397(14) 0.18899(18) 0.1186(9) Uani 1 1 d . U . . .
C00L C 0.7928(2) 0.29641(12) 0.45457(16) 0.0527(6) Uani 1 1 d . . . . .
C00M C 0.7068(3) 0.37871(12) 0.54462(17) 0.0576(6) Uani 1 1 d . U . . .
C00N C 0.1587(2) 0.15655(13) 0.95775(17) 0.0576(6) Uani 1 1 d . . . . .
H00N H 0.153121 0.174341 0.900654 0.069 Uiso 1 1 calc R . . . .
C00O C 0.8525(3) 0.27287(14) 0.38084(16) 0.0599(6) Uani 1 1 d . . . . .
H00O H 0.884014 0.301829 0.341346 0.072 Uiso 1 1 calc R . . . .
C00P C 0.8187(2) 0.16253(13) 0.42538(16) 0.0574(6) Uani 1 1 d . . . . .
C00Q C 0.3394(3) 0.33990(13) 1.12587(17) 0.0647(7) Uani 1 1 d . U . . .
H00Q H 0.427038 0.335494 1.114434 0.078 Uiso 1 1 calc R . . . .
C00R C 0.7734(3) 0.36037(13) 0.47373(17) 0.0587(6) Uani 1 1 d . . . . .
H00R H 0.805919 0.391772 0.438178 0.070 Uiso 1 1 calc R . . . .
C00S C 0.2237(3) 0.16414(14) 1.11526(18) 0.0648(7) Uani 1 1 d . . . . .
H00S H 0.262492 0.186889 1.164953 0.078 Uiso 1 1 calc R . . . .
O00T O 0.6901(4) 0.38286(14) 0.1870(2) 0.1305(11) Uani 1 1 d . U . . .
C00U C 0.8645(3) 0.20965(14) 0.36658(17) 0.0622(7) Uani 1 1 d . . . . .
H00U H 0.903794 0.195952 0.317107 0.075 Uiso 1 1 calc R . . . .
C00V C 0.5464(3) 0.41267(12) 0.68531(18) 0.0634(7) Uani 1 1 d . U . . .
H00A H 0.455932 0.412975 0.700105 0.076 Uiso 1 1 calc R . . . .
H00B H 0.602855 0.431625 0.735230 0.076 Uiso 1 1 calc R . . . .
C00W C 0.1079(3) 0.09582(14) 0.9691(2) 0.0711(8) Uani 1 1 d . . . . .
H00W H 0.068946 0.072879 0.919637 0.085 Uiso 1 1 calc R . . . .
C00X C 0.1095(3) 0.30970(15) 1.09763(19) 0.0712(7) Uani 1 1 d . U . . .
H00X H 0.042935 0.284761 1.066664 0.085 Uiso 1 1 calc R . . . .
C00Y C 0.1723(3) 0.10378(16) 1.1258(2) 0.0812(9) Uani 1 1 d . . . . .
H00Y H 0.176513 0.086076 1.182900 0.097 Uiso 1 1 calc R . . . .
C00Z C 0.1148(3) 0.06936(15) 1.0533(2) 0.0789(9) Uani 1 1 d . . . . .
H00Z H 0.080899 0.028521 1.061054 0.095 Uiso 1 1 calc R . . . .
C010 C 0.7991(3) 0.05068(15) 0.4747(2) 0.0765(8) Uani 1 1 d . U . . .
H01A H 0.818738 0.067500 0.535073 0.092 Uiso 1 1 calc R . . . .
H01B H 0.854426 0.013154 0.469933 0.092 Uiso 1 1 calc R . . . .
C011 C 0.1754(4) 0.39096(16) 1.2046(2) 0.0865(9) Uani 1 1 d . U . . .
H011 H 0.153784 0.420767 1.246548 0.104 Uiso 1 1 calc R . . . .
C012 C 0.3063(4) 0.38452(15) 1.1882(2) 0.0810(8) Uani 1 1 d . U . . .
H012 H 0.372028 0.410063 1.218949 0.097 Uiso 1 1 calc R . . . .
C013 C 0.6786(4) 0.44754(14) 0.5649(2) 0.0789(8) Uani 1 1 d . U . . .
H01C H 0.750315 0.464451 0.607000 0.095 Uiso 1 1 calc R . . . .
H01D H 0.674220 0.472635 0.510221 0.095 Uiso 1 1 calc R . . . .
C014 C 0.0778(4) 0.35398(17) 1.1597(2) 0.0866(9) Uani 1 1 d . U . . .
H014 H -0.009890 0.358661 1.171048 0.104 Uiso 1 1 calc R . . . .
C015 C 0.6559(4) 0.03095(17) 0.4595(2) 0.0907(10) Uani 1 1 d . U . . .
H01E H 0.636006 0.013767 0.400128 0.136 Uiso 1 1 calc GR . . . .
H01F H 0.600561 0.067628 0.466095 0.136 Uiso 1 1 calc GR . . . .
H01G H 0.639458 -0.001182 0.502619 0.136 Uiso 1 1 calc GR . . . .
C016 C 0.5533(4) 0.45347(16) 0.6028(2) 0.0897(9) Uani 1 1 d . U . . .
H01H H 0.481009 0.441347 0.557500 0.108 Uiso 1 1 calc R . . . .
H01I H 0.540370 0.498086 0.618089 0.108 Uiso 1 1 calc R . . . .
C017 C 0.8917(4) 0.07531(18) 0.3333(3) 0.1024(11) Uani 1 1 d . U . . .
H01J H 0.858082 0.032585 0.318133 0.123 Uiso 1 1 calc R . . . .
H01K H 0.866841 0.103070 0.282159 0.123 Uiso 1 1 calc R . . . .
C018 C 1.0351(5) 0.0732(3) 0.3528(4) 0.153(2) Uani 1 1 d . U . . .
H01L H 1.071713 0.051416 0.305209 0.229 Uiso 1 1 calc GR . . . .
H01M H 1.059238 0.050711 0.408149 0.229 Uiso 1 1 calc GR . . . .
H01N H 1.069389 0.116218 0.358061 0.229 Uiso 1 1 calc GR . . . .


_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 O004 1.425(3) . ?
Cl01 O00C 1.420(2) . ?
Cl01 O00K 1.413(3) . ?
Cl01 O00T 1.399(2) . ?
O002 C007 1.350(3) . ?
O002 C008 1.368(3) . ?
N003 C00B 1.396(3) . ?
N003 C00D 1.429(3) . ?
N003 C00G 1.424(3) . ?
N005 C00P 1.344(3) . ?
N005 C010 1.465(4) . ?
N005 C017 1.461(4) . ?
C006 C00E 1.400(3) . ?
C006 C00H 1.449(3) . ?
C006 C00J 1.407(3) . ?
C007 C00A 1.444(3) . ?
C007 C00M 1.391(3) . ?
C008 C00I 1.362(3) . ?
C008 C00L 1.413(3) . ?
C009 C00B 1.397(3) . ?
C009 C00E 1.377(3) . ?
C00A C00H 1.354(3) . ?
C00A C00V 1.514(3) . ?
C00B C00F 1.404(3) . ?
C00D C00N 1.379(3) . ?
C00D C00S 1.385(3) . ?
C00F C00J 1.371(3) . ?
C00G C00Q 1.383(4) . ?
C00G C00X 1.390(4) . ?
C00I C00P 1.409(3) . ?
C00L C00O 1.413(3) . ?
C00L C00R 1.382(4) . ?
C00M C00R 1.383(4) . ?
C00M C013 1.500(4) . ?
C00N C00W 1.384(4) . ?
C00O C00U 1.342(4) . ?
C00P C00U 1.435(4) . ?
C00Q C012 1.390(4) . ?
C00S C00Y 1.378(4) . ?
C00V C016 1.512(4) . ?
C00W C00Z 1.374(4) . ?
C00X C014 1.378(4) . ?
C00Y C00Z 1.373(5) . ?
C010 C015 1.498(5) . ?
C011 C012 1.385(5) . ?
C011 C014 1.365(5) . ?
C013 C016 1.460(5) . ?
C017 C018 1.448(6) . ?

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
O00C Cl01 O004 108.51(16) . . ?
O00K Cl01 O004 109.77(18) . . ?
O00K Cl01 O00C 109.93(18) . . ?
O00T Cl01 O004 108.84(19) . . ?
O00T Cl01 O00C 108.82(18) . . ?
O00T Cl01 O00K 110.92(19) . . ?
C007 O002 C008 122.10(18) . . ?
C00B N003 C00D 120.35(19) . . ?
C00B N003 C00G 122.1(2) . . ?
C00G N003 C00D 117.59(18) . . ?
C00P N005 C010 122.2(2) . . ?
C00P N005 C017 121.8(3) . . ?
C017 N005 C010 115.9(2) . . ?
C00E C006 C00H 116.4(2) . . ?
C00E C006 C00J 116.5(2) . . ?
C00J C006 C00H 127.1(2) . . ?
O002 C007 C00A 115.47(19) . . ?
O002 C007 C00M 120.2(2) . . ?
C00M C007 C00A 124.4(2) . . ?
O002 C008 C00L 119.1(2) . . ?
C00I C008 O002 116.8(2) . . ?
C00I C008 C00L 124.1(2) . . ?
C00E C009 C00B 120.5(2) . . ?
C007 C00A C00V 116.1(2) . . ?
C00H C00A C007 118.2(2) . . ?
C00H C00A C00V 125.8(2) . . ?
N003 C00B C009 120.9(2) . . ?
N003 C00B C00F 121.4(2) . . ?
C009 C00B C00F 117.6(2) . . ?
C00N C00D N003 121.4(2) . . ?
C00N C00D C00S 119.2(2) . . ?
C00S C00D N003 119.4(2) . . ?
C009 C00E C006 122.4(2) . . ?
C00J C00F C00B 121.4(2) . . ?
C00Q C00G N003 121.0(2) . . ?
C00Q C00G C00X 119.9(3) . . ?
C00X C00G N003 119.0(2) . . ?
C00A C00H C006 132.4(2) . . ?
C008 C00I C00P 119.1(2) . . ?
C00F C00J C006 121.5(2) . . ?
C008 C00L C00O 115.9(2) . . ?
C00R C00L C008 118.4(2) . . ?
C00R C00L C00O 125.7(2) . . ?
C007 C00M C013 118.3(2) . . ?
C00R C00M C007 118.7(2) . . ?
C00R C00M C013 122.9(2) . . ?
C00D C00N C00W 120.5(3) . . ?
C00U C00O C00L 121.4(2) . . ?
N005 C00P C00I 121.2(2) . . ?
N005 C00P C00U 121.4(2) . . ?
C00I C00P C00U 117.4(2) . . ?
C00G C00Q C012 119.3(3) . . ?
C00L C00R C00M 121.5(2) . . ?
C00Y C00S C00D 119.8(3) . . ?
C00O C00U C00P 122.0(2) . . ?
C016 C00V C00A 113.4(2) . . ?
C00Z C00W C00N 120.2(3) . . ?
C014 C00X C00G 120.4(3) . . ?
C00Z C00Y C00S 121.0(3) . . ?
C00Y C00Z C00W 119.4(3) . . ?
N005 C010 C015 112.8(3) . . ?
C014 C011 C012 120.7(3) . . ?
C011 C012 C00Q 120.0(3) . . ?
C016 C013 C00M 110.9(3) . . ?
C011 C014 C00X 119.8(3) . . ?
C013 C016 C00V 113.7(3) . . ?
C018 C017 N005 110.4(4) . . ?

loop_
_platon_missing_refln_index_h
_platon_missing_refln_index_k
_platon_missing_refln_index_l
_platon_missing_refln_theta
1 1 0 4.882
0 2 0 4.246
1 2 0 6.117
-1 1 1 5.427
0 1 1 3.645
0 2 1 5.180
-1 0 2 6.944
0 0 2 5.933
-2 9 2 22.078
-1 1 3 9.698
-2 4 3 14.611
-2 8 3 21.083
-2 1 4 14.160
-2 8 4 22.477
-3 3 5 20.039
-2 0 6 19.188
-3 2 6 21.728

_platon_squeeze_details          
;
TITL 2                P 1 21/c 1   R = 0.06
CELL   10.1361   20.8271   15.0291     90.00     97.03     90.00
SPGR P21/c
# Solvent Accessible Volume =        73
# Electrons Found in S.A.V. =         1
# Note: Atoms in Void are Labelled as Cxxx and Qxxx for all Others
Q101 0.342 0.534 0.350 !       0.65 eA-3
Q102 0.901 0.062 0.265 !       0.52 eA-3
;
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.042 0.704 0.333 7 0 ' '
2 0.042 0.796 0.833 7 0 ' '
3 0.133 0.234 0.284 11 0 ' '
4 0.133 0.266 0.784 11 0 ' '
5 0.866 0.734 0.216 11 0 ' '
6 0.866 0.766 0.716 11 0 ' '
7 0.958 0.204 0.166 7 0 ' '
8 0.958 0.296 0.666 7 0 ' '

_platon_squeeze_void_probe_radius 1.20

_olex2_submission_special_instructions 'No special instructions were received'
