# Electronic Supplementary Material (ESI) for Energy & Environmental Science.
# 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_mo_cl_1
_database_code_depnum_ccdc_archive 'CCDC 2016708'
loop_
_audit_author_name
_audit_author_address
'Xiaojun Li'
;institute of chemistry chinese academy of science
China
;
_audit_update_record             
;
2020-07-16 deposited with the CCDC.	2020-10-13 downloaded from the CCDC.
;
_audit_creation_date             2018-11-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C68 H68 Cl2 N4 O4 S2'
_chemical_formula_sum            'C68 H68 Cl2 N4 O4 S2'
_chemical_formula_weight         1140.28
_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                   13.3351(4)
_cell_length_b                   16.6987(4)
_cell_length_c                   17.3392(3)
_cell_angle_alpha                88.307(2)
_cell_angle_beta                 76.712(2)
_cell_angle_gamma                82.866(2)
_cell_volume                     3728.61(16)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    14660
_cell_measurement_temperature    149.99(10)
_cell_measurement_theta_max      73.2370
_cell_measurement_theta_min      4.0550
_shelx_estimated_absorpt_T_max   0.984
_shelx_estimated_absorpt_T_min   0.923
_exptl_absorpt_coefficient_mu    1.635
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.68028
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.44a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dull dark brown'
_exptl_crystal_colour_lustre     dull
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.016
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1204
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0375
_diffrn_reflns_av_unetI/netI     0.0472
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            36794
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        67.069
_diffrn_reflns_theta_max         67.069
_diffrn_reflns_theta_min         2.618
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -36.00  12.00   0.50    0.85    --    0.00 -57.00  90.00   96
  2  ω    -47.00  12.00   0.50    0.85    --    0.00 -57.00 -60.00  118
  3  ω    -74.00   7.00   0.50    0.85    --    0.00 -72.00-120.00  162
  4  ω     26.00  87.00   0.50    0.85    --    0.00  38.00 120.00  122
  5  ω    -87.00 -60.00   0.50    0.85    --    0.00 -57.00  90.00   54
  6  ω     -3.00  24.00   0.50    0.85    --    0.00  38.00 120.00   54
  7  ω    -78.00 -46.00   0.50    0.85    --    0.00 -19.00-180.00   64
  8  ω    -36.00  11.00   0.50    0.85    --    0.00 -19.00 -60.00   94
  9  ω   -113.00 -58.00   0.50    3.41    --  -98.80  72.00  90.00  110
 10  ω   -105.00 -71.00   0.50    3.41    --  -98.80  72.00 150.00   68
 11  ω   -112.00 -16.00   0.50    3.41    --  -98.80  72.00-120.00  192
 12  ω   -113.00 -31.00   0.50    3.41    --  -98.80  72.00  60.00  164
 13  ω    -48.00 -22.00   0.50    3.41    --  -98.80  72.00   0.00   52
 14  ω   -102.00  -9.00   0.50    3.41    --  -98.80  19.00 150.00  186
 15  ω    -48.00 -13.00   0.50    3.41    --  -98.80  57.00-120.00   70
 16  ω    -66.00 -14.00   0.50    3.41    --  -98.80  72.00-180.00  104
 17  ω   -113.00 -43.00   0.50    3.41    --  -98.80  72.00  30.00  140
 18  ω   -112.00  -9.00   0.50    3.41    --  -98.80  19.00  60.00  206
 19  ω   -112.00 -49.00   0.50    3.41    --  -98.80  72.00 -30.00  126
 20  ω   -112.00 -73.00   0.50    3.41    --  -98.80  72.00 120.00   78
 21  ω   -114.00 -85.00   0.50    3.41    --  -98.80 -19.00-120.00   58
 22  ω   -112.00 -57.00   0.50    3.41    --  -98.80  72.00-150.00  110
 23  ω   -106.00 -10.00   0.50    3.41    --  -98.80  57.00-180.00  192
 24  ω    -95.00 -46.00   0.50    3.41    --  -98.80  72.00 -90.00   98
 25  ω   -103.00 -76.00   0.50    3.41    --  -98.80  72.00-180.00   54
 26  ω   -103.00 -61.00   0.50    3.41    --  -98.80  72.00   0.00   84
 27  ω   -183.00 -14.00   0.50    3.41    --  -98.80   0.00  30.00  338
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RCD3): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0409806000
_diffrn_orient_matrix_UB_12      0.0622132000
_diffrn_orient_matrix_UB_13      0.0671986000
_diffrn_orient_matrix_UB_21      0.1007552000
_diffrn_orient_matrix_UB_22      0.0398274000
_diffrn_orient_matrix_UB_23      -0.0251992000
_diffrn_orient_matrix_UB_31      -0.0496811000
_diffrn_orient_matrix_UB_32      0.0564616000
_diffrn_orient_matrix_UB_33      -0.0564249000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Cu) X-ray DW Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9812
_reflns_number_total             13037
_reflns_odcompleteness_completeness 98.20
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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       'CrysAlisPro 1.171.39.44a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.44a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.44a (Rigaku OD, 2018)'
_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         1.035
_refine_diff_density_min         -0.883
_refine_diff_density_rms         0.093
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     727
_refine_ls_number_reflns         13037
_refine_ls_number_restraints     48
_refine_ls_R_factor_all          0.1041
_refine_ls_R_factor_gt           0.0889
_refine_ls_restrained_S_all      1.066
_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)+(0.1482P)²+8.1199P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2740
_refine_ls_wR_factor_ref         0.2882
_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
Uanis(N02G) \\sim Ueq, Uanis(N026) \\sim Ueq, Uanis(N029) \\sim Ueq,
Uanis(N022) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C02F) \\sim Ueq, Uanis(C02C) \\sim Ueq, Uanis(C02E) \\sim Ueq,
Uanis(C02D) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
3.a Secondary CH2 refined with riding coordinates:
 C00R(H00A,H00B), C00V(H00C,H00D), C00Y(H00E,H00F), C012(H01A,H01B), C015(H01C,
 H01D), C016(H01E,H01F), C017(H01G,H01H), C01B(H01I,H01J), C01F(H01L,H01M),
 C01H(H01Q,H01R), C01I(H01S,H01T), C01O(H01W,H01X), C01P(H01Y,H), C01U(H0AA,HC),
  C01V(H1AA,HD), C01X(H3AA,HE), C01Y(H4AA,HF), C01Z(H5AA,HG), C023(H02A,H02B),
 C025(H02C,H02D)
3.b Aromatic/amide H refined with riding coordinates:
 C00S(H00S), C00T(H00T), C010(H010), C011(H011), C019(H019), C01D(H01K),
 C01J(H01U), C01N(H01V), C01R(H01Z), C01W(H2AA)
3.c Idealised Me refined as rotating group:
 C01G(H01N,H01O,H01P), C01S(H01,HA,HB), C027(H02E,H02F,H02G), C028(H02H,H02I,
 H02J), C02A(H02K,H02L,H02M), C02B(H02N,H02O,H02P)
;
_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
S01 S 0.67399(8) 0.21926(6) 0.75147(5) 0.0351(2) Uani 1 1 d . . . . .
S02 S 0.80128(8) 0.27681(6) 0.24753(5) 0.0348(2) Uani 1 1 d . . . . .
Cl03 Cl 0.73785(11) 0.00178(7) 1.17739(7) 0.0555(3) Uani 1 1 d . . . . .
Cl04 Cl 0.75359(11) 0.49271(7) -0.18282(7) 0.0569(3) Uani 1 1 d . . . . .
O00A O 0.6639(2) 0.37727(16) 0.41259(16) 0.0364(6) Uani 1 1 d . . . . .
O00B O 0.7929(2) 0.11274(16) 0.58720(16) 0.0368(6) Uani 1 1 d . . . . .
O00D O 0.6895(3) 0.14862(19) 0.89014(17) 0.0537(9) Uani 1 1 d . . . . .
O00E O 0.8106(3) 0.35346(19) 0.10674(18) 0.0538(9) Uani 1 1 d . . . . .
C00G C 0.6101(3) 0.3825(2) 0.5940(2) 0.0334(8) Uani 1 1 d . . . . .
C00H C 0.7051(3) 0.2477(2) 0.5809(2) 0.0310(8) Uani 1 1 d . . . . .
C00I C 0.6669(3) 0.2669(2) 0.6643(2) 0.0313(8) Uani 1 1 d . . . . .
C00J C 0.6939(3) 0.3130(2) 0.4560(2) 0.0311(8) Uani 1 1 d . . . . .
C00K C 0.8496(3) 0.1086(2) 0.4050(2) 0.0353(9) Uani 1 1 d . . . . .
C00L C 0.7643(3) 0.1789(2) 0.5423(2) 0.0336(8) Uani 1 1 d . . . . .
C00M C 0.6698(3) 0.3145(2) 0.5386(2) 0.0310(8) Uani 1 1 d . . . . .
C00N C 0.7541(3) 0.2437(2) 0.4182(2) 0.0327(8) Uani 1 1 d . . . . .
C00O C 0.8491(3) 0.1492(2) 0.3260(2) 0.0356(9) Uani 1 1 d . . . . .
C00P C 0.6123(3) 0.3426(2) 0.6737(2) 0.0329(8) Uani 1 1 d . . . . .
C00Q C 0.7873(3) 0.1762(2) 0.4612(2) 0.0324(8) Uani 1 1 d . . . . .
C00R C 0.4979(3) 0.4056(2) 0.5846(2) 0.0356(9) Uani 1 1 d . . . . .
H00A H 0.4643 0.4475 0.6228 0.043 Uiso 1 1 calc R . . . .
H00B H 0.5005 0.4284 0.5321 0.043 Uiso 1 1 calc R . . . .
C00S C 0.5711(3) 0.3156(3) 0.8880(2) 0.0384(9) Uani 1 1 d . . . . .
H00S H 0.5320 0.3652 0.9022 0.046 Uiso 1 1 calc R . . . .
C00T C 0.5751(3) 0.3639(3) 0.7530(2) 0.0372(9) Uani 1 1 d . . . . .
H00T H 0.5370 0.4132 0.7700 0.045 Uiso 1 1 calc R . . . .
C00U C 0.6013(3) 0.3030(3) 0.8041(2) 0.0388(9) Uani 1 1 d . . . . .
C00V C 0.9618(3) 0.0870(3) 0.4140(2) 0.0396(10) Uani 1 1 d . . . . .
H00C H 0.9597 0.0629 0.4658 0.047 Uiso 1 1 calc R . . . .
H00D H 0.9962 0.0464 0.3748 0.047 Uiso 1 1 calc R . . . .
C00W C 0.7966(3) 0.2261(2) 0.3352(2) 0.0344(9) Uani 1 1 d . . . . .
C00X C 0.5970(4) 0.2309(3) 1.0816(2) 0.0410(10) Uani 1 1 d . . . . .
C00Y C 0.6659(3) 0.4590(2) 0.5844(2) 0.0356(9) Uani 1 1 d . . . . .
H00E H 0.6667 0.4812 0.5320 0.043 Uiso 1 1 calc R . . . .
H00F H 0.6259 0.4988 0.6227 0.043 Uiso 1 1 calc R . . . .
C00Z C 0.6501(3) 0.1677(3) 1.0306(2) 0.0404(10) Uani 1 1 d . . . . .
C010 C 0.8927(3) 0.1295(3) 0.2475(2) 0.0377(9) Uani 1 1 d . . . . .
H010 H 0.9298 0.0797 0.2311 0.045 Uiso 1 1 calc R . . . .
C011 C 0.9109(4) 0.1811(3) 0.1127(2) 0.0418(10) Uani 1 1 d . . . . .
H011 H 0.9484 0.1307 0.0994 0.050 Uiso 1 1 calc R . . . .
C012 C 0.7939(3) 0.0326(2) 0.4138(2) 0.0391(9) Uani 1 1 d . . . . .
H01A H 0.8333 -0.0063 0.3744 0.047 Uiso 1 1 calc R . . . .
H01B H 0.7952 0.0092 0.4655 0.047 Uiso 1 1 calc R . . . .
C013 C 0.8923(4) 0.2657(3) -0.0831(3) 0.0424(10) Uani 1 1 d . . . . .
C014 C 0.8435(4) 0.3312(3) -0.0335(2) 0.0414(10) Uani 1 1 d . . . . .
C015 C 0.9325(3) 0.5119(3) 0.6109(3) 0.0419(10) Uani 1 1 d . . . . .
H01C H 0.9301 0.4841 0.6611 0.050 Uiso 1 1 calc R . . . .
H01D H 0.9773 0.4774 0.5697 0.050 Uiso 1 1 calc R . . . .
C016 C 0.7774(3) 0.4459(3) 0.5954(3) 0.0388(9) Uani 1 1 d . . . . .
H01E H 0.7784 0.4178 0.6450 0.047 Uiso 1 1 calc R . . . .
H01F H 0.8201 0.4118 0.5529 0.047 Uiso 1 1 calc R . . . .
C017 C 0.4309(3) 0.3360(3) 0.5956(3) 0.0412(10) Uani 1 1 d . . . . .
H01G H 0.4637 0.2943 0.5570 0.049 Uiso 1 1 calc R . . . .
H01H H 0.4283 0.3128 0.6479 0.049 Uiso 1 1 calc R . . . .
C018 C 0.8750(3) 0.1924(2) 0.1953(2) 0.0378(9) Uani 1 1 d . . . . .
C019 C 0.8006(4) 0.4015(3) -0.0616(3) 0.0421(10) Uani 1 1 d . . . . .
H019 H 0.7687 0.4442 -0.0279 0.051 Uiso 1 1 calc R . . . .
C01A C 0.8470(4) 0.3100(3) 0.0488(2) 0.0409(10) Uani 1 1 d . . . . .
C01B C 1.0270(4) 0.1555(3) 0.4053(3) 0.0431(10) Uani 1 1 d . . . . .
H01I H 0.9935 0.1964 0.4446 0.052 Uiso 1 1 calc R . . . .
H01J H 1.0303 0.1797 0.3534 0.052 Uiso 1 1 calc R . . . .
C01C C 0.9026(4) 0.2284(3) 0.0474(2) 0.0410(10) Uani 1 1 d . . . . .
C01D C 0.8545(4) 0.3429(3) -0.1937(3) 0.0481(11) Uani 1 1 d . . . . .
H01K H 0.8574 0.3477 -0.2477 0.058 Uiso 1 1 calc R . . . .
C01E C 0.5876(4) 0.2703(3) 0.9512(2) 0.0420(10) Uani 1 1 d . . . . .
C01F C 0.6410(4) -0.0338(3) 0.3936(3) 0.0462(11) Uani 1 1 d . . . . .
H01L H 0.6412 -0.0673 0.4403 0.055 Uiso 1 1 calc R . . . .
H01M H 0.6878 -0.0623 0.3490 0.055 Uiso 1 1 calc R . . . .
C01G C 0.5827(4) 0.3652(3) 0.3736(3) 0.0445(10) Uani 1 1 d . . . . .
H01N H 0.5779 0.4068 0.3348 0.067 Uiso 1 1 calc GR . . . .
H01O H 0.5179 0.3672 0.4120 0.067 Uiso 1 1 calc GR . . . .
H01P H 0.5982 0.3135 0.3479 0.067 Uiso 1 1 calc GR . . . .
C01H C 0.8237(3) 0.5241(3) 0.5957(3) 0.0398(9) Uani 1 1 d . . . . .
H01Q H 0.7790 0.5593 0.6363 0.048 Uiso 1 1 calc R . . . .
H01R H 0.8261 0.5508 0.5450 0.048 Uiso 1 1 calc R . . . .
C01I C 0.6815(4) 0.0441(3) 0.4053(2) 0.0418(10) Uani 1 1 d . . . . .
H01S H 0.6380 0.0706 0.4525 0.050 Uiso 1 1 calc R . . . .
H01T H 0.6764 0.0793 0.3605 0.050 Uiso 1 1 calc R . . . .
C01J C 0.6946(4) 0.0957(3) 1.0586(2) 0.0422(10) Uani 1 1 d . . . . .
H01U H 0.7296 0.0542 1.0244 0.051 Uiso 1 1 calc R . . . .
C01K C 0.6477(4) 0.1899(3) 0.9487(2) 0.0423(10) Uani 1 1 d . . . . .
C01L C 0.8069(4) 0.4065(3) -0.1428(3) 0.0442(10) Uani 1 1 d . . . . .
C01M C 0.9354(4) 0.2025(3) -0.0353(3) 0.0488(11) Uani 1 1 d . . . . .
C01N C 0.6320(4) 0.1502(3) 1.1902(2) 0.0465(11) Uani 1 1 d . . . . .
H01V H 0.6260 0.1427 1.2444 0.056 Uiso 1 1 calc R . . . .
C01O C 0.2511(4) 0.2965(3) 0.6090(3) 0.0478(11) Uani 1 1 d . . . . .
H01W H 0.2518 0.2789 0.6627 0.057 Uiso 1 1 calc R . . . .
H01X H 0.2783 0.2505 0.5743 0.057 Uiso 1 1 calc R . . . .
C01P C 0.3213(3) 0.3610(3) 0.5867(3) 0.0423(10) Uani 1 1 d . . . . .
H01Y H 0.2921 0.4081 0.6196 0.051 Uiso 1 1 calc R . . . .
H H 0.3234 0.3766 0.5321 0.051 Uiso 1 1 calc R . . . .
C01Q C 0.6838(4) 0.0894(3) 1.1388(3) 0.0451(10) Uani 1 1 d . . . . .
C01R C 0.5889(4) 0.2218(3) 1.1633(2) 0.0466(11) Uani 1 1 d . . . . .
H01Z H 0.5554 0.2630 1.1984 0.056 Uiso 1 1 calc R . . . .
C01S C 0.8780(3) 0.1240(3) 0.6227(2) 0.0415(10) Uani 1 1 d . . . . .
H01 H 0.9413 0.1201 0.5826 0.062 Uiso 1 1 calc GR . . . .
HA H 0.8835 0.0831 0.6621 0.062 Uiso 1 1 calc GR . . . .
HB H 0.8656 0.1763 0.6471 0.062 Uiso 1 1 calc GR . . . .
C01T C 0.5544(4) 0.2953(3) 1.0344(3) 0.0461(11) Uani 1 1 d . . . . .
C01U C 1.2109(4) 0.1914(3) 0.3921(3) 0.0495(11) Uani 1 1 d . . . . .
H0AA H 1.1844 0.2393 0.4242 0.059 Uiso 1 1 calc R . . . .
HC H 1.2145 0.2066 0.3371 0.059 Uiso 1 1 calc R . . . .
C01V C 1.1362(4) 0.1299(3) 0.4150(3) 0.0491(11) Uani 1 1 d . . . . .
H1AA H 1.1328 0.1154 0.4701 0.059 Uiso 1 1 calc R . . . .
HD H 1.1640 0.0818 0.3835 0.059 Uiso 1 1 calc R . . . .
C01W C 0.8976(4) 0.2720(3) -0.1634(3) 0.0481(11) Uani 1 1 d . . . . .
H2AA H 0.9296 0.2293 -0.1970 0.058 Uiso 1 1 calc R . . . .
C01X C 0.9799(4) 0.5897(3) 0.6131(3) 0.0530(12) Uani 1 1 d . . . . .
H3AA H 0.9850 0.6167 0.5623 0.064 Uiso 1 1 calc R . . . .
HE H 0.9344 0.6250 0.6532 0.064 Uiso 1 1 calc R . . . .
C01Y C 0.5323(4) -0.0234(3) 0.3788(3) 0.0512(12) Uani 1 1 d . . . . .
H4AA H 0.5308 0.0136 0.3347 0.061 Uiso 1 1 calc R . . . .
HF H 0.4847 0.0015 0.4252 0.061 Uiso 1 1 calc R . . . .
C01Z C 0.1391(4) 0.3230(3) 0.6041(3) 0.0568(13) Uani 1 1 d . . . . .
H5AA H 0.1113 0.3676 0.6405 0.068 Uiso 1 1 calc R . . . .
HG H 0.1390 0.3430 0.5510 0.068 Uiso 1 1 calc R . . . .
C021 C 0.9991(5) 0.1341(3) -0.0653(3) 0.0653(16) Uani 1 1 d . . . . .
N022 N 1.0352(5) 0.0887(4) -0.2116(4) 0.0842(16) Uani 1 1 d . U . . .
C023 C 0.4930(4) -0.1011(3) 0.3606(3) 0.0603(13) Uani 1 1 d . . . . .
H02A H 0.4962 -0.1388 0.4039 0.072 Uiso 1 1 calc R . . . .
H02B H 0.4208 -0.0892 0.3580 0.072 Uiso 1 1 calc R . . . .
C024 C 0.4938(5) 0.3640(4) 1.0643(3) 0.0697(18) Uani 1 1 d . . . . .
C025 C 1.3193(4) 0.1623(4) 0.4018(4) 0.0641(14) Uani 1 1 d . . . . .
H02C H 1.3155 0.1470 0.4567 0.077 Uiso 1 1 calc R . . . .
H02D H 1.3455 0.1144 0.3697 0.077 Uiso 1 1 calc R . . . .
N026 N 0.4612(4) 0.4075(3) 1.2115(3) 0.0764(14) Uani 1 1 d . U . . .
C027 C 1.0866(4) 0.5753(4) 0.6311(3) 0.0671(15) Uani 1 1 d . . . . .
H02E H 1.1319 0.5401 0.5917 0.101 Uiso 1 1 calc GR . . . .
H02F H 1.0815 0.5507 0.6824 0.101 Uiso 1 1 calc GR . . . .
H02G H 1.1140 0.6258 0.6306 0.101 Uiso 1 1 calc GR . . . .
C028 C 0.5543(5) -0.1410(3) 0.2835(3) 0.0608(13) Uani 1 1 d . . . . .
H02H H 0.5546 -0.1031 0.2407 0.091 Uiso 1 1 calc GR . . . .
H02I H 0.5227 -0.1870 0.2735 0.091 Uiso 1 1 calc GR . . . .
H02J H 0.6244 -0.1579 0.2876 0.091 Uiso 1 1 calc GR . . . .
N029 N 1.1068(5) 0.0414(4) 0.0175(4) 0.0882(17) Uani 1 1 d . U . . .
C02A C 0.0679(5) 0.2580(4) 0.6229(4) 0.0727(16) Uani 1 1 d . . . . .
H02K H 0.0885 0.2172 0.5825 0.109 Uiso 1 1 calc GR . . . .
H02L H -0.0022 0.2812 0.6248 0.109 Uiso 1 1 calc GR . . . .
H02M H 0.0722 0.2342 0.6733 0.109 Uiso 1 1 calc GR . . . .
C02B C 1.3951(5) 0.2231(5) 0.3792(4) 0.083(2) Uani 1 1 d . . . . .
H02N H 1.3982 0.2399 0.3254 0.125 Uiso 1 1 calc GR . . . .
H02O H 1.4626 0.1992 0.3841 0.125 Uiso 1 1 calc GR . . . .
H02P H 1.3731 0.2691 0.4136 0.125 Uiso 1 1 calc GR . . . .
C02C C 0.4750(5) 0.3879(4) 1.1464(4) 0.0655(14) Uani 1 1 d . U . . .
C02D C 1.0568(5) 0.0828(4) -0.0192(4) 0.0734(16) Uani 1 1 d . U . . .
C02E C 1.0194(5) 0.1100(4) -0.1464(4) 0.0688(15) Uani 1 1 d . U . . .
C02F C 0.4386(6) 0.4171(4) 1.0206(4) 0.0777(17) Uani 1 1 d . U . . .
N02G N 0.3893(5) 0.4609(4) 0.9836(4) 0.0958(18) Uani 1 1 d . U . . .


_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
S01 C00I 1.703(4) . ?
S01 C00U 1.750(4) . ?
S02 C00W 1.711(4) . ?
S02 C018 1.759(4) . ?
Cl03 C01Q 1.735(5) . ?
Cl04 C01L 1.724(4) . ?
O00A C00J 1.365(5) . ?
O00A C01G 1.438(5) . ?
O00B C00L 1.397(5) . ?
O00B C01S 1.443(5) . ?
O00D C01K 1.226(5) . ?
O00E C01A 1.227(5) . ?
C00G C00M 1.528(5) . ?
C00G C00P 1.521(5) . ?
C00G C00R 1.542(6) . ?
C00G C00Y 1.542(6) . ?
C00H C00I 1.449(5) . ?
C00H C00L 1.403(5) . ?
C00H C00M 1.410(5) . ?
C00I C00P 1.374(5) . ?
C00J C00M 1.393(5) . ?
C00J C00N 1.408(5) . ?
C00K C00O 1.512(5) . ?
C00K C00Q 1.541(5) . ?
C00K C00V 1.536(6) . ?
C00K C012 1.536(6) . ?
C00L C00Q 1.370(5) . ?
C00N C00Q 1.415(5) . ?
C00N C00W 1.445(5) . ?
C00O C00W 1.379(6) . ?
C00O C010 1.383(6) . ?
C00P C00T 1.391(5) . ?
C00R C017 1.535(6) . ?
C00S C00U 1.432(5) . ?
C00S C01E 1.358(6) . ?
C00T C00U 1.394(6) . ?
C00V C01B 1.504(6) . ?
C00X C00Z 1.408(6) . ?
C00X C01R 1.400(6) . ?
C00X C01T 1.470(6) . ?
C00Y C016 1.530(6) . ?
C00Z C01J 1.398(6) . ?
C00Z C01K 1.463(6) . ?
C010 C018 1.399(6) . ?
C011 C018 1.413(5) . ?
C011 C01C 1.379(6) . ?
C012 C01I 1.527(6) . ?
C013 C014 1.407(6) . ?
C013 C01M 1.466(6) . ?
C013 C01W 1.379(6) . ?
C014 C019 1.369(6) . ?
C014 C01A 1.469(6) . ?
C015 C01H 1.522(6) . ?
C015 C01X 1.518(6) . ?
C016 C01H 1.513(6) . ?
C017 C01P 1.512(6) . ?
C019 C01L 1.391(6) . ?
C01A C01C 1.465(6) . ?
C01B C01V 1.512(6) . ?
C01C C01M 1.461(6) . ?
C01D C01L 1.394(6) . ?
C01D C01W 1.392(6) . ?
C01E C01K 1.472(6) . ?
C01E C01T 1.464(6) . ?
C01F C01I 1.506(6) . ?
C01F C01Y 1.517(7) . ?
C01J C01Q 1.368(6) . ?
C01M C021 1.376(7) . ?
C01N C01Q 1.378(6) . ?
C01N C01R 1.377(7) . ?
C01O C01P 1.499(6) . ?
C01O C01Z 1.525(7) . ?
C01T C024 1.360(7) . ?
C01U C01V 1.501(7) . ?
C01U C025 1.512(7) . ?
C01X C027 1.515(7) . ?
C01Y C023 1.525(7) . ?
C01Z C02A 1.510(8) . ?
C021 C02D 1.429(8) . ?
C021 C02E 1.429(8) . ?
N022 C02E 1.159(8) . ?
C023 C028 1.522(8) . ?
C024 C02C 1.447(8) . ?
C024 C02F 1.399(9) . ?
C025 C02B 1.502(9) . ?
N026 C02C 1.151(8) . ?
N029 C02D 1.176(8) . ?
C02F N02G 1.193(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
C00I S01 C00U 90.26(19) . . ?
C00W S02 C018 90.40(19) . . ?
C00J O00A C01G 114.8(3) . . ?
C00L O00B C01S 113.3(3) . . ?
C00M C00G C00R 113.2(3) . . ?
C00M C00G C00Y 112.5(3) . . ?
C00P C00G C00M 99.9(3) . . ?
C00P C00G C00R 111.4(3) . . ?
C00P C00G C00Y 110.6(3) . . ?
C00Y C00G C00R 109.0(3) . . ?
C00L C00H C00I 131.6(4) . . ?
C00L C00H C00M 121.9(3) . . ?
C00M C00H C00I 106.6(3) . . ?
C00H C00I S01 135.8(3) . . ?
C00P C00I S01 113.6(3) . . ?
C00P C00I C00H 110.5(3) . . ?
O00A C00J C00M 121.6(3) . . ?
O00A C00J C00N 120.6(3) . . ?
C00M C00J C00N 117.7(3) . . ?
C00O C00K C00Q 99.9(3) . . ?
C00O C00K C00V 110.0(3) . . ?
C00O C00K C012 111.1(3) . . ?
C00V C00K C00Q 113.7(3) . . ?
C012 C00K C00Q 111.4(3) . . ?
C012 C00K C00V 110.2(3) . . ?
O00B C00L C00H 119.5(3) . . ?
C00Q C00L O00B 121.4(3) . . ?
C00Q C00L C00H 119.0(3) . . ?
C00H C00M C00G 111.7(3) . . ?
C00J C00M C00G 128.6(3) . . ?
C00J C00M C00H 119.6(3) . . ?
C00J C00N C00Q 122.3(3) . . ?
C00J C00N C00W 130.9(4) . . ?
C00Q C00N C00W 106.8(3) . . ?
C00W C00O C00K 111.6(3) . . ?
C00W C00O C010 112.8(4) . . ?
C010 C00O C00K 135.5(4) . . ?
C00I C00P C00G 111.2(3) . . ?
C00I C00P C00T 112.4(4) . . ?
C00T C00P C00G 136.3(4) . . ?
C00L C00Q C00K 129.4(3) . . ?
C00L C00Q C00N 119.4(3) . . ?
C00N C00Q C00K 111.2(3) . . ?
C017 C00R C00G 115.1(3) . . ?
C01E C00S C00U 133.4(4) . . ?
C00P C00T C00U 112.5(4) . . ?
C00S C00U S01 128.9(3) . . ?
C00T C00U S01 111.2(3) . . ?
C00T C00U C00S 119.8(4) . . ?
C01B C00V C00K 116.3(3) . . ?
C00N C00W S02 136.4(3) . . ?
C00O C00W S02 113.2(3) . . ?
C00O C00W C00N 110.4(3) . . ?
C00Z C00X C01T 108.7(4) . . ?
C01R C00X C00Z 119.0(4) . . ?
C01R C00X C01T 132.2(4) . . ?
C016 C00Y C00G 115.0(3) . . ?
C00X C00Z C01K 109.6(4) . . ?
C01J C00Z C00X 122.3(4) . . ?
C01J C00Z C01K 128.1(4) . . ?
C00O C010 C018 112.9(4) . . ?
C01C C011 C018 134.0(4) . . ?
C01I C012 C00K 116.5(3) . . ?
C014 C013 C01M 108.6(4) . . ?
C01W C013 C014 119.3(4) . . ?
C01W C013 C01M 132.0(4) . . ?
C013 C014 C01A 109.2(4) . . ?
C019 C014 C013 122.6(4) . . ?
C019 C014 C01A 128.3(4) . . ?
C01X C015 C01H 114.0(4) . . ?
C01H C016 C00Y 112.7(3) . . ?
C01P C017 C00R 113.6(4) . . ?
C010 C018 S02 110.7(3) . . ?
C010 C018 C011 120.1(4) . . ?
C011 C018 S02 129.2(3) . . ?
C014 C019 C01L 117.2(4) . . ?
O00E C01A C014 125.7(4) . . ?
O00E C01A C01C 127.3(4) . . ?
C01C C01A C014 107.0(4) . . ?
C00V C01B C01V 113.4(4) . . ?
C011 C01C C01A 126.0(4) . . ?
C011 C01C C01M 126.0(4) . . ?
C01M C01C C01A 107.5(4) . . ?
C01W C01D C01L 119.8(4) . . ?
C00S C01E C01K 126.5(4) . . ?
C00S C01E C01T 125.7(4) . . ?
C01T C01E C01K 107.6(4) . . ?
C01I C01F C01Y 114.3(4) . . ?
C016 C01H C015 113.0(4) . . ?
C01F C01I C012 113.4(4) . . ?
C01Q C01J C00Z 116.5(4) . . ?
O00D C01K C00Z 125.5(4) . . ?
O00D C01K C01E 127.7(4) . . ?
C00Z C01K C01E 106.8(4) . . ?
C019 C01L Cl04 120.0(3) . . ?
C019 C01L C01D 121.8(4) . . ?
C01D C01L Cl04 118.2(3) . . ?
C01C C01M C013 107.5(4) . . ?
C021 C01M C013 124.8(4) . . ?
C021 C01M C01C 127.7(4) . . ?
C01Q C01N C01R 121.6(4) . . ?
C01P C01O C01Z 113.9(4) . . ?
C01O C01P C017 113.9(4) . . ?
C01J C01Q Cl03 118.8(4) . . ?
C01J C01Q C01N 122.5(4) . . ?
C01N C01Q Cl03 118.7(3) . . ?
C01N C01R C00X 118.1(4) . . ?
C01E C01T C00X 107.3(4) . . ?
C024 C01T C00X 125.1(4) . . ?
C024 C01T C01E 127.6(4) . . ?
C01V C01U C025 113.8(4) . . ?
C01U C01V C01B 116.0(4) . . ?
C013 C01W C01D 119.4(4) . . ?
C027 C01X C015 112.4(5) . . ?
C01F C01Y C023 115.0(4) . . ?
C02A C01Z C01O 114.9(5) . . ?
C01M C021 C02D 122.8(5) . . ?
C01M C021 C02E 123.6(5) . . ?
C02D C021 C02E 113.4(5) . . ?
C028 C023 C01Y 113.6(4) . . ?
C01T C024 C02C 123.4(5) . . ?
C01T C024 C02F 124.0(5) . . ?
C02F C024 C02C 112.5(5) . . ?
C02B C025 C01U 114.5(5) . . ?
N026 C02C C024 179.0(8) . . ?
N029 C02D C021 178.1(8) . . ?
N022 C02E C021 178.3(7) . . ?
N02G C02F C024 178.1(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 0.247 -0.747 0.000 1017.4 345.5 ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.813
_oxdiff_exptl_absorpt_empirical_full_min 0.496
####################################################################### 
# 
# 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_ly_dcl_2
_database_code_depnum_ccdc_archive 'CCDC 2016711'
loop_
_audit_author_name
_audit_author_address
'Xiaojun Li'
;institute of chemistry chinese academy of science
China
;
_audit_update_record             
;
2020-07-16 deposited with the CCDC.	2020-10-13 downloaded from the CCDC.
;
_audit_creation_date             2019-11-18
_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         'C82 H88 Cl2 N8 O2 S5'
_chemical_formula_sum            'C82 H88 Cl2 N8 O2 S5'
_chemical_formula_weight         1448.80
_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                   13.6375(6)
_cell_length_b                   15.3980(5)
_cell_length_c                   19.4824(6)
_cell_angle_alpha                105.241(3)
_cell_angle_beta                 94.313(4)
_cell_angle_gamma                99.330(3)
_cell_volume                     3865.1(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4123
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      51.3560
_cell_measurement_theta_min      3.2960
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.419
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.89375
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.28b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.245
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1532
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0864
_diffrn_reflns_av_unetI/netI     0.1197
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.937
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            40074
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.937
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.935
_diffrn_reflns_theta_min         3.029
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.937
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -88.00 -61.00   0.50    6.00    --    0.00 -37.00 -60.00   54
  2  ω    -40.00 -14.00   0.50    6.00    --    0.00 -19.00  30.00   52
  3  ω      1.00  77.00   0.50    6.00    --    0.00  19.00-120.00  152
  4  ω    -81.00  13.00   0.50    6.00    --    0.00 -72.00 120.00  188
  5  ω    -56.00  12.00   0.50    6.00    --    0.00 -37.00 -60.00  136
  6  ω    -88.00   8.00   0.50    6.00    --    0.00 -57.00 -90.00  192
  7  ω   -105.00 -67.00   0.50   24.00    --  -98.80  72.00 -30.00   76
  8  ω   -100.00 -29.00   0.50   24.00    --  -98.80  72.00 150.00  142
  9  ω   -112.00 -27.00   0.50   24.00    --  -98.80  72.00-120.00  170
 10  ω   -113.00 -65.00   0.50   24.00    --  -98.80  72.00 120.00   96
 11  ω   -113.00 -35.00   0.50   24.00    --  -98.80  72.00 -60.00  156
 12  ω   -110.00 -26.00   0.50   24.00    --  -98.80  72.00-180.00  168
 13  ω   -101.00  -9.00   0.50   24.00    --  -98.80  57.00  60.00  184
 14  ω    -82.00 -57.00   0.50   24.00    --  -98.80  57.00-120.00   50
 15  ω   -112.00 -10.00   0.50   24.00    --  -98.80  19.00  30.00  204
 16  ω    -90.00 -10.00   0.50   24.00    --  -98.80  57.00 150.00  160
 17  ω   -113.00 -60.00   0.50   24.00    --  -98.80  72.00  30.00  106
 18  ω   -111.00 -14.00   0.50   24.00    --  -98.80  19.00 -60.00  194
 19  ω   -112.00 -26.00   0.50   24.00    --  -98.80  72.00  60.00  172
 20  ω    -92.00 -64.00   0.50   24.00    --  -98.80  72.00 -90.00   56
 21  ω   -113.00 -63.00   0.50   24.00    --  -98.80  72.00   0.00  100
 22  ω   -120.00 -10.00   0.50   24.00    --  -98.80   0.00 -90.00  220
 23  ω   -187.00-132.00   0.50   24.00    --  -98.80 -19.00 -60.00  110
 24  ω   -188.00-173.00   0.50   24.00    --  -98.80   0.00 -90.00   30
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RCD3): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0381955000
_diffrn_orient_matrix_UB_12      0.0798326000
_diffrn_orient_matrix_UB_13      -0.0203851000
_diffrn_orient_matrix_UB_21      0.0008632000
_diffrn_orient_matrix_UB_22      -0.0481961000
_diffrn_orient_matrix_UB_23      -0.0799205000
_diffrn_orient_matrix_UB_31      -0.1088565000
_diffrn_orient_matrix_UB_32      -0.0495526000
_diffrn_orient_matrix_UB_33      -0.0043129000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6867
_reflns_number_total             14686
_reflns_odcompleteness_completeness 98.09
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_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         1.193
_refine_diff_density_min         -0.459
_refine_diff_density_rms         0.085
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.986
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     898
_refine_ls_number_reflns         14686
_refine_ls_number_restraints     97
_refine_ls_R_factor_all          0.1814
_refine_ls_R_factor_gt           0.0961
_refine_ls_restrained_S_all      0.995
_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)+(0.1799P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2539
_refine_ls_wR_factor_ref         0.3134
_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. Restrained distances
 C22-C24
 2.45 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(C22) \\sim Ueq, Uanis(C12) \\sim Ueq, Uanis(C33) \\sim Ueq, Uanis(C16)
\\sim Ueq, Uanis(C2AA) \\sim Ueq, Uanis(C15) \\sim Ueq, Uanis(C24) \\sim Ueq:
with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C02C) \\sim Ueq, Uanis(C02E) \\sim Ueq, Uanis(C02G) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(C25) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C027) \\sim Ueq, Uanis(C025) \\sim Ueq, Uanis(C024) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(C25) \\sim Ueq, Uanis(C5) \\sim Ueq, Uanis(C0AA) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
4.a Ternary CH refined with riding coordinates:
 C027(H027), C22(H22)
4.b Secondary CH2 refined with riding coordinates:
 C01A(H01A,H01B), C01G(H01C,H01D), C01I(H01E,H01F), C01L(H01G,H01H), C01N(H01I,
 H01J), C01P(H01K,H01L), C01R(H01N,H01P), C01V(H01R,H01S), C01W(H01T,H01U),
 C01X(H01V,H01W), C01Y(H01X,H01Y), C01Z(H01Z,H), C020(H02A,H02B), C022(H02C,
 H02D), C025(H02H,H02I), C026(H02J,H02K), C028(H02L,H02M), C02B(H02Q,H02R),
 C02C(H02S,H02T), C02D(H02U,H02V), C02E(H02W,H02X), C12(H12A,H12B), C15(H15A,
 H15B), C21(H21A,H21B), C16(H16A,H16B), C25(H25A,H25B), C33(H33A,H33B), C5(H5A,
 H5B), C3(H3A,H3B), C6(H6A,H6B)
4.c Aromatic/amide H refined with riding coordinates:
 C00R(H00R), C015(H015), C016(H016), C018(H018), C019(H019), C01M(H01M),
 C01O(H01O), C01Q(H01Q)
4.d Idealised Me refined as rotating group:
 C024(H02E,H02F,H02G), C02A(H02N,H02O,H02P), C02G(H02Y,HA,HB), C24(H24A,H24B,
 H24C), C2AA(H2AA,H2AB,H2AC), C0AA(H0AA,H0AB,H0AC)
;
_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
S01 S 0.68699(11) 1.11397(10) 0.66544(9) 0.0525(4) Uani 1 1 d . . . . .
S02 S 0.13418(10) 0.76321(10) 0.45002(9) 0.0510(4) Uani 1 1 d . . . . .
S03 S 0.84225(11) 0.92552(11) 0.72633(9) 0.0526(4) Uani 1 1 d . . . . .
Cl04 Cl -0.08430(12) -0.10925(11) 0.37176(10) 0.0620(5) Uani 1 1 d . . . . .
S05 S 0.19153(11) 0.50655(10) 0.46365(10) 0.0551(4) Uani 1 1 d . . . . .
S06 S 0.33011(11) 1.10271(10) 0.54823(10) 0.0566(4) Uani 1 1 d . . . . .
Cl07 Cl 1.43652(17) 0.8608(2) 0.95204(17) 0.1254(10) Uani 1 1 d . . . . .
O008 O 0.9886(3) 0.8485(3) 0.7688(3) 0.0702(13) Uani 1 1 d . . . . .
N009 N 0.3828(3) 0.7173(3) 0.5286(3) 0.0494(12) Uani 1 1 d . . . . .
O00A O 0.1691(3) 0.3298(3) 0.4589(3) 0.0759(15) Uani 1 1 d . . . . .
N00B N 0.2765(3) 0.9951(3) 0.5212(3) 0.0521(13) Uani 1 1 d . . . . .
N00C N 0.5913(4) 0.8540(3) 0.6215(3) 0.0526(13) Uani 1 1 d . . . . .
N00D N 0.4408(3) 1.0954(3) 0.5820(3) 0.0514(13) Uani 1 1 d . . . . .
C00E C 0.3356(4) 0.8520(4) 0.5245(3) 0.0481(15) Uani 1 1 d . . . . .
C00F C 0.4153(4) 0.8121(4) 0.5478(4) 0.0505(15) Uani 1 1 d . . . . .
C00G C 0.2556(4) 0.7797(4) 0.4920(3) 0.0479(15) Uani 1 1 d . . . . .
C00H C -0.0805(4) 0.2377(4) 0.3757(3) 0.0478(14) Uani 1 1 d . . . . .
C00I C 0.3460(4) 0.9491(4) 0.5382(3) 0.0449(14) Uani 1 1 d . . . . .
N00J N -0.3092(4) 0.0883(4) 0.2956(3) 0.0678(16) Uani 1 1 d . . . . .
C00K C 0.2855(4) 0.6990(4) 0.4955(4) 0.0514(16) Uani 1 1 d . . . . .
C00L C -0.0431(4) 0.1573(4) 0.3879(3) 0.0466(14) Uani 1 1 d . . . . .
C00M C 0.4388(4) 1.0051(4) 0.5718(3) 0.0464(14) Uani 1 1 d . . . . .
C00N C 0.0004(4) 0.3179(4) 0.4023(4) 0.0521(16) Uani 1 1 d . . . . .
C00O C 0.1229(4) 0.6454(4) 0.4404(3) 0.0501(15) Uani 1 1 d . . . . .
C00P C 0.0537(4) 0.1861(4) 0.4245(4) 0.0541(16) Uani 1 1 d . . . . .
N00Q N -0.2494(4) 0.3744(4) 0.3323(4) 0.083(2) Uani 1 1 d . . . . .
C00R C -0.0014(5) 0.4059(4) 0.4007(4) 0.0553(16) Uani 1 1 d . . . . .
H00R H -0.063102 0.412049 0.380597 0.066 Uiso 1 1 calc R . . . .
C00S C 0.7778(4) 1.0650(4) 0.7008(3) 0.0501(15) Uani 1 1 d . . . . .
C00T C 0.6130(4) 1.0064(4) 0.6331(3) 0.0474(14) Uani 1 1 d . . . . .
C00U C 0.2081(4) 0.6209(4) 0.4680(4) 0.0519(16) Uani 1 1 d . . . . .
C00V C 0.9187(4) 1.0350(4) 0.7588(3) 0.0489(15) Uani 1 1 d . . . . .
C00W C 0.0420(4) 0.5712(4) 0.4145(4) 0.0510(15) Uani 1 1 d . . . . .
C00X C 0.5067(4) 0.8718(4) 0.5866(3) 0.0461(14) Uani 1 1 d . . . . .
C00Y C 0.5171(4) 0.9658(4) 0.5950(3) 0.0451(14) Uani 1 1 d . . . . .
C00Z C -0.2492(5) 0.1516(4) 0.3181(4) 0.0551(16) Uani 1 1 d . . . . .
C010 C 0.7522(4) 0.9705(4) 0.6894(3) 0.0464(14) Uani 1 1 d . . . . .
C011 C -0.1760(4) 0.2347(4) 0.3458(4) 0.0537(16) Uani 1 1 d . . . . .
C012 C 0.6563(4) 0.9378(4) 0.6486(3) 0.0500(15) Uani 1 1 d . . . . .
C013 C 0.0865(4) 0.2846(4) 0.4325(4) 0.0549(16) Uani 1 1 d . . . . .
C014 C 1.0581(5) 0.9035(5) 0.8069(4) 0.0610(18) Uani 1 1 d . . . . .
C015 C -0.0873(4) 0.0652(4) 0.3714(3) 0.0492(15) Uani 1 1 d . . . . .
H015 H -0.151453 0.043502 0.346803 0.059 Uiso 1 1 calc R . . . .
C016 C 1.0133(5) 1.0568(5) 0.8023(4) 0.0578(17) Uani 1 1 d . . . . .
H016 H 1.039421 1.119343 0.817476 0.069 Uiso 1 1 calc R . . . .
C017 C 0.8723(4) 1.1031(4) 0.7413(4) 0.0539(16) Uani 1 1 d . . . . .
C018 C 0.1071(5) 0.1272(4) 0.4457(4) 0.0554(16) Uani 1 1 d . . . . .
H018 H 0.171724 0.148678 0.469533 0.067 Uiso 1 1 calc R . . . .
C019 C 0.0638(5) 0.0356(4) 0.4312(4) 0.0548(16) Uani 1 1 d . . . . .
H019 H 0.097505 -0.005311 0.446281 0.066 Uiso 1 1 calc R . . . .
C01A C 0.4436(5) 0.6462(4) 0.5103(4) 0.0621(19) Uani 1 1 d . . . . .
H01A H 0.481227 0.644211 0.553894 0.075 Uiso 1 1 calc R . . . .
H01B H 0.399100 0.587338 0.490555 0.075 Uiso 1 1 calc R . . . .
C01B C 1.1473(5) 0.8810(6) 0.8422(4) 0.0649(19) Uani 1 1 d . . . . .
C01C C -0.2152(4) 0.3126(5) 0.3383(4) 0.0614(18) Uani 1 1 d . . . . .
C01D C 1.2107(5) 0.9612(5) 0.8805(4) 0.0642(19) Uani 1 1 d . . . . .
C01E C 0.0679(4) 0.4898(4) 0.4221(4) 0.0538(16) Uani 1 1 d . . . . .
C01F C 1.0742(4) 1.0052(5) 0.8265(4) 0.0578(17) Uani 1 1 d . . . . .
C01G C 0.9124(5) 1.2050(4) 0.7632(4) 0.0649(19) Uani 1 1 d . . . . .
H01C H 0.888877 1.231445 0.726518 0.078 Uiso 1 1 calc R . . . .
H01D H 0.984958 1.216314 0.768205 0.078 Uiso 1 1 calc R . . . .
C01H C -0.0317(5) 0.0066(4) 0.3933(3) 0.0531(16) Uani 1 1 d . . . . .
C01I C -0.0556(5) 0.5817(4) 0.3788(4) 0.0606(18) Uani 1 1 d . . . . .
H01E H -0.064746 0.644515 0.396571 0.073 Uiso 1 1 calc R . . . .
H01F H -0.110424 0.542199 0.390932 0.073 Uiso 1 1 calc R . . . .
C01J C 1.1662(5) 1.0416(6) 0.8745(4) 0.067(2) Uani 1 1 d . . . . .
N01K N 1.1253(6) 1.2695(6) 0.9096(5) 0.117(3) Uani 1 1 d . . . . .
C01L C -0.0578(5) 0.5572(5) 0.2974(4) 0.0663(19) Uani 1 1 d . . . . .
H01G H -0.045610 0.495209 0.280493 0.080 Uiso 1 1 calc R . . . .
H01H H -0.003351 0.597832 0.285898 0.080 Uiso 1 1 calc R . . . .
C01M C 1.1695(6) 0.7962(7) 0.8376(5) 0.084(2) Uani 1 1 d . . . . .
H01M H 1.124433 0.743830 0.811238 0.101 Uiso 1 1 calc R . . . .
C01N C -0.1820(5) 0.6561(5) 0.2702(5) 0.073(2) Uani 1 1 d . . . . .
H01I H -0.125154 0.698669 0.263595 0.088 Uiso 1 1 calc R . . . .
H01J H -0.194288 0.676329 0.319776 0.088 Uiso 1 1 calc R . . . .
C01O C 1.2576(6) 0.7881(7) 0.8717(5) 0.084(2) Uani 1 1 d . . . . .
H01O H 1.273193 0.730895 0.869610 0.101 Uiso 1 1 calc R . . . .
C01P C -0.1557(6) 0.5632(5) 0.2564(5) 0.079(2) Uani 1 1 d . . . . .
H01K H -0.151782 0.540276 0.205499 0.095 Uiso 1 1 calc R . . . .
H01L H -0.209913 0.522596 0.268165 0.095 Uiso 1 1 calc R . . . .
C01Q C 1.3025(5) 0.9542(7) 0.9153(4) 0.079(2) Uani 1 1 d . . . . .
H01Q H 1.348034 1.006310 0.941422 0.094 Uiso 1 1 calc R . . . .
C01R C 0.4642(6) 0.6789(5) 0.3903(5) 0.079(2) Uani 1 1 d . . . . .
H01N H 0.421945 0.724279 0.402510 0.094 Uiso 1 1 calc R . . . .
H01P H 0.516109 0.700727 0.364156 0.094 Uiso 1 1 calc R . . . .
C01S C 1.1596(6) 1.2058(7) 0.9101(6) 0.094(3) Uani 1 1 d . . . . .
C01T C 1.2039(5) 1.1309(6) 0.9137(5) 0.083(2) Uani 1 1 d . . . . .
C01U C 1.3227(6) 0.8681(8) 0.9094(5) 0.089(3) Uani 1 1 d . . . . .
C01V C -0.2746(6) 0.6598(6) 0.2212(5) 0.084(2) Uani 1 1 d . . . . .
H01R H -0.261335 0.641739 0.171769 0.101 Uiso 1 1 calc R . . . .
H01S H -0.330836 0.615564 0.226527 0.101 Uiso 1 1 calc R . . . .
C01W C -0.4242(7) 0.8519(6) 0.2062(5) 0.093(3) Uani 1 1 d . . . . .
H01T H -0.437145 0.866346 0.255883 0.112 Uiso 1 1 calc R . . . .
H01U H -0.368949 0.898032 0.202433 0.112 Uiso 1 1 calc R . . . .
C01X C 0.8765(6) 1.2505(5) 0.8355(5) 0.095(3) Uani 1 1 d . . . . .
H01V H 0.803955 1.241084 0.829481 0.114 Uiso 1 1 calc R . . . .
H01W H 0.896807 1.221117 0.871142 0.114 Uiso 1 1 calc R . . . .
C01Y C -0.3925(7) 0.7562(6) 0.1856(5) 0.095(3) Uani 1 1 d . . . . .
H01X H -0.448586 0.709184 0.186714 0.114 Uiso 1 1 calc R . . . .
H01Y H -0.374634 0.743198 0.137190 0.114 Uiso 1 1 calc R . . . .
C01Z C -0.3036(6) 0.7533(6) 0.2371(5) 0.084(2) Uani 1 1 d . . . . .
H01Z H -0.246587 0.798190 0.233859 0.101 Uiso 1 1 calc R . . . .
H H -0.320246 0.770226 0.285741 0.101 Uiso 1 1 calc R . . . .
C020 C 0.6174(7) 0.7709(5) 0.6353(6) 0.098(3) Uani 1 1 d . . . . .
H02A H 0.581618 0.718342 0.597433 0.117 Uiso 1 1 calc R . . . .
H02B H 0.688384 0.773002 0.632481 0.117 Uiso 1 1 calc R . . . .
C021 C 1.2895(6) 1.1545(7) 0.9653(6) 0.100(3) Uani 1 1 d . . . . .
C022 C -0.5173(8) 0.8572(7) 0.1595(6) 0.113(3) Uani 1 1 d . . . . .
H02C H -0.506541 0.837815 0.109534 0.136 Uiso 1 1 calc R . . . .
H02D H -0.573909 0.814775 0.166447 0.136 Uiso 1 1 calc R . . . .
N023 N 1.3553(6) 1.1782(7) 1.0100(6) 0.146(4) Uani 1 1 d . . . . .
C024 C 0.6494(8) 0.5944(8) 0.4042(7) 0.134(4) Uani 1 1 d . U . . .
H02E H 0.623227 0.587360 0.355466 0.200 Uiso 1 1 calc GR . . . .
H02F H 0.692053 0.550871 0.405240 0.200 Uiso 1 1 calc GR . . . .
H02G H 0.687145 0.655415 0.424609 0.200 Uiso 1 1 calc GR . . . .
C025 C 0.5713(10) 0.5796(8) 0.4432(7) 0.138(4) Uani 1 1 d . U . . .
H02H H 0.597735 0.570590 0.487972 0.165 Uiso 1 1 calc R . . . .
H02I H 0.525694 0.523567 0.416715 0.165 Uiso 1 1 calc R . . . .
C026 C -0.5423(8) 0.9503(9) 0.1753(6) 0.124(4) Uani 1 1 d . . . . .
H02J H -0.490515 0.990780 0.161055 0.148 Uiso 1 1 calc R . . . .
H02K H -0.542714 0.973776 0.226552 0.148 Uiso 1 1 calc R . . . .
C027 C 0.5117(8) 0.6589(7) 0.4603(6) 0.113(3) Uani 1 1 d . U . . .
H027 H 0.561089 0.714081 0.485248 0.136 Uiso 1 1 calc R . . . .
C028 C 0.9187(8) 1.3520(6) 0.8620(7) 0.115(4) Uani 1 1 d . . . . .
H02L H 0.914076 1.378702 0.822279 0.138 Uiso 1 1 calc R . . . .
H02M H 0.989019 1.361142 0.880007 0.138 Uiso 1 1 calc R . . . .
C02A C -0.6455(9) 0.9521(12) 0.1362(7) 0.184(7) Uani 1 1 d . . . . .
H02N H -0.655010 0.910790 0.088748 0.276 Uiso 1 1 calc GR . . . .
H02O H -0.647275 1.013074 0.133239 0.276 Uiso 1 1 calc GR . . . .
H02P H -0.697925 0.933439 0.162494 0.276 Uiso 1 1 calc GR . . . .
C02B C 0.8690(15) 1.3705(11) 0.9848(9) 0.190(7) Uani 1 1 d . . . . .
H02Q H 0.938239 1.382324 1.006015 0.227 Uiso 1 1 calc R . . . .
H02R H 0.843991 1.304920 0.972034 0.227 Uiso 1 1 calc R . . . .
C02C C 0.4030(12) 0.5871(11) 0.3465(9) 0.188(6) Uani 1 1 d . U . . .
H02S H 0.344939 0.569565 0.369164 0.226 Uiso 1 1 calc R . . . .
H02T H 0.442922 0.539540 0.340194 0.226 Uiso 1 1 calc R . . . .
C02D C 0.8631(15) 1.4020(9) 0.9220(9) 0.185(7) Uani 1 1 d . . . . .
H02U H 0.890927 1.467053 0.935289 0.222 Uiso 1 1 calc R . . . .
H02V H 0.793207 1.393812 0.903435 0.222 Uiso 1 1 calc R . . . .
C02E C 0.3669(14) 0.6060(13) 0.2643(10) 0.196(7) Uani 1 1 d . U . . .
H02W H 0.409508 0.657790 0.255421 0.236 Uiso 1 1 calc R . . . .
H02X H 0.359743 0.551939 0.223914 0.236 Uiso 1 1 calc R . . . .
C02G C 0.2758(13) 0.6252(10) 0.2859(8) 0.175(6) Uani 1 1 d . U . . .
H02Y H 0.249871 0.661224 0.258005 0.262 Uiso 1 1 calc GR . . . .
HA H 0.285656 0.658747 0.335726 0.262 Uiso 1 1 calc GR . . . .
HB H 0.229190 0.568845 0.278816 0.262 Uiso 1 1 calc GR . . . .
C12 C 0.644(2) 0.6652(19) 0.7025(15) 0.310(13) Uani 1 1 d . U . . .
H12A H 0.601614 0.632983 0.729407 0.372 Uiso 1 1 calc R . . . .
H12B H 0.641962 0.624123 0.654985 0.372 Uiso 1 1 calc R . . . .
C15 C 0.5294(19) 0.8004(17) 0.7475(14) 0.292(12) Uani 1 1 d . U . . .
H15A H 0.475189 0.820529 0.724439 0.351 Uiso 1 1 calc R . . . .
H15B H 0.564873 0.849181 0.788272 0.351 Uiso 1 1 calc R . . . .
C21 C 0.6238(13) 1.4344(11) 1.0738(13) 0.246(11) Uani 1 1 d . . . . .
H21A H 0.639016 1.419662 1.118370 0.295 Uiso 1 1 calc R . . . .
H21B H 0.640121 1.500420 1.082968 0.295 Uiso 1 1 calc R . . . .
C22 C 0.5983(19) 0.7582(16) 0.6955(13) 0.254(11) Uani 1 1 d D U . . .
H22 H 0.658580 0.801132 0.722049 0.305 Uiso 1 1 calc R . . . .
C24 C 0.4894(16) 0.6912(18) 0.7691(12) 0.338(14) Uani 1 1 d D U . . .
H24A H 0.420955 0.685872 0.778608 0.507 Uiso 1 1 calc GR . . . .
H24B H 0.531115 0.689912 0.810592 0.507 Uiso 1 1 calc GR . . . .
H24C H 0.495302 0.640948 0.729188 0.507 Uiso 1 1 calc GR . . . .
C16 C 0.8117(17) 0.6324(14) 0.7602(12) 0.219(9) Uani 1 1 d . U . . .
H16A H 0.762270 0.585927 0.770276 0.262 Uiso 1 1 calc R . . . .
H16B H 0.833186 0.602199 0.715134 0.262 Uiso 1 1 calc R . . . .
C25 C 0.5143(14) 1.4010(12) 1.0470(10) 0.196(7) Uani 1 1 d . U . . .
H25A H 0.496898 1.335065 1.038518 0.235 Uiso 1 1 calc R . . . .
H25B H 0.498203 1.415591 1.002504 0.235 Uiso 1 1 calc R . . . .
C33 C 0.7522(14) 0.6923(11) 0.7403(10) 0.196(7) Uani 1 1 d . U . . .
H33A H 0.790818 0.722120 0.710255 0.235 Uiso 1 1 calc R . . . .
H33B H 0.750875 0.739629 0.784168 0.235 Uiso 1 1 calc R . . . .
C2AA C 0.8901(14) 0.6403(11) 0.8077(12) 0.220(8) Uani 1 1 d . U . . .
H2AA H 0.942778 0.687486 0.803605 0.330 Uiso 1 1 calc GR . . . .
H2AB H 0.913168 0.583115 0.798671 0.330 Uiso 1 1 calc GR . . . .
H2AC H 0.870890 0.655922 0.855184 0.330 Uiso 1 1 calc GR . . . .
C5 C 0.4578(18) 1.4489(16) 1.1044(14) 0.271(10) Uani 1 1 d . U . . .
H5A H 0.482251 1.514651 1.118776 0.325 Uiso 1 1 calc R . . . .
H5B H 0.463402 1.426221 1.146229 0.325 Uiso 1 1 calc R . . . .
C0AA C 0.3368(15) 1.4223(13) 1.0637(11) 0.247(9) Uani 1 1 d . U . . .
H0AA H 0.329758 1.457782 1.030358 0.371 Uiso 1 1 calc GR . . . .
H0AB H 0.292349 1.436096 1.099267 0.371 Uiso 1 1 calc GR . . . .
H0AC H 0.320543 1.358263 1.038502 0.371 Uiso 1 1 calc GR . . . .
C3 C 0.6903(13) 1.3865(12) 1.0148(10) 0.195(7) Uani 1 1 d . . . . .
H3A H 0.674394 1.320611 1.006466 0.234 Uiso 1 1 calc R . . . .
H3B H 0.673098 1.399874 0.969908 0.234 Uiso 1 1 calc R . . . .
C6 C 0.8061(13) 1.4208(12) 1.0391(9) 0.200(8) Uani 1 1 d . . . . .
H6A H 0.822842 1.486127 1.044446 0.241 Uiso 1 1 calc R . . . .
H6B H 0.822725 1.411017 1.085437 0.241 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
S01 C00S 1.739(6) . ?
S01 C00T 1.725(6) . ?
S02 C00G 1.740(6) . ?
S02 C00O 1.753(6) . ?
S03 C00V 1.760(6) . ?
S03 C010 1.706(6) . ?
Cl04 C01H 1.737(6) . ?
S05 C00U 1.717(6) . ?
S05 C01E 1.762(6) . ?
S06 N00B 1.627(5) . ?
S06 N00D 1.633(5) . ?
Cl07 C01U 1.738(8) . ?
O008 C014 1.213(8) . ?
N009 C00F 1.394(7) . ?
N009 C00K 1.382(7) . ?
N009 C01A 1.465(7) . ?
O00A C013 1.219(7) . ?
N00B C00I 1.342(7) . ?
N00C C00X 1.397(7) . ?
N00C C012 1.389(7) . ?
N00C C020 1.466(8) . ?
N00D C00M 1.348(7) . ?
C00E C00F 1.434(8) . ?
C00E C00G 1.401(8) . ?
C00E C00I 1.428(8) . ?
C00F C00X 1.447(8) . ?
C00G C00K 1.385(8) . ?
C00H C00L 1.480(8) . ?
C00H C00N 1.465(8) . ?
C00H C011 1.375(8) . ?
C00I C00M 1.414(8) . ?
N00J C00Z 1.129(8) . ?
C00K C00U 1.419(8) . ?
C00L C00P 1.396(8) . ?
C00L C015 1.390(8) . ?
C00M C00Y 1.411(8) . ?
C00N C00R 1.368(8) . ?
C00N C013 1.496(8) . ?
C00O C00U 1.392(8) . ?
C00O C00W 1.407(8) . ?
C00P C013 1.474(8) . ?
C00P C018 1.374(8) . ?
N00Q C01C 1.154(8) . ?
C00R C01E 1.413(8) . ?
C00S C010 1.393(8) . ?
C00S C017 1.410(8) . ?
C00T C00Y 1.413(8) . ?
C00T C012 1.378(8) . ?
C00V C016 1.429(8) . ?
C00V C017 1.410(9) . ?
C00W C01E 1.398(9) . ?
C00W C01I 1.507(8) . ?
C00X C00Y 1.396(8) . ?
C00Z C011 1.438(8) . ?
C010 C012 1.420(8) . ?
C011 C01C 1.426(9) . ?
C014 C01B 1.485(9) . ?
C014 C01F 1.486(10) . ?
C015 C01H 1.396(8) . ?
C016 C01F 1.378(9) . ?
C017 C01G 1.509(9) . ?
C018 C019 1.383(8) . ?
C019 C01H 1.391(8) . ?
C01A C027 1.422(12) . ?
C01B C01D 1.379(10) . ?
C01B C01M 1.370(11) . ?
C01D C01J 1.491(10) . ?
C01D C01Q 1.412(9) . ?
C01F C01J 1.443(9) . ?
C01G C01X 1.552(11) . ?
C01I C01L 1.527(10) . ?
C01J C01T 1.378(11) . ?
N01K C01S 1.154(11) . ?
C01L C01P 1.531(9) . ?
C01M C01O 1.369(10) . ?
C01N C01P 1.492(10) . ?
C01N C01V 1.543(10) . ?
C01O C01U 1.385(12) . ?
C01Q C01U 1.374(12) . ?
C01R C027 1.590(13) . ?
C01R C02C 1.516(17) . ?
C01S C01T 1.400(12) . ?
C01T C021 1.414(10) . ?
C01V C01Z 1.515(10) . ?
C01W C01Y 1.563(11) . ?
C01W C022 1.531(12) . ?
C01X C028 1.511(11) . ?
C01Y C01Z 1.527(11) . ?
C020 C22 1.28(2) . ?
C021 N023 1.143(10) . ?
C022 C026 1.486(13) . ?
C024 C025 1.378(14) . ?
C025 C027 1.553(12) . ?
C026 C02A 1.557(14) . ?
C028 C02D 1.543(17) . ?
C02B C02D 1.431(18) . ?
C02B C6 1.54(2) . ?
C02C C02E 1.75(2) . ?
C02E C02G 1.392(19) . ?
C12 C22 1.68(3) . ?
C12 C33 1.54(3) . ?
C15 C22 1.53(3) . ?
C15 C24 1.85(3) . ?
C21 C25 1.50(2) . ?
C21 C3 1.62(2) . ?
C16 C33 1.43(2) . ?
C16 C2AA 1.33(2) . ?
C25 C5 1.51(2) . ?
C5 C0AA 1.71(3) . ?
C3 C6 1.576(19) . ?

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 S01 C00S 88.8(3) . . ?
C00G S02 C00O 88.9(3) . . ?
C010 S03 C00V 90.6(3) . . ?
C00U S05 C01E 90.2(3) . . ?
N00B S06 N00D 100.9(2) . . ?
C00F N009 C01A 127.6(5) . . ?
C00K N009 C00F 107.3(5) . . ?
C00K N009 C01A 118.5(5) . . ?
C00I N00B S06 105.4(4) . . ?
C00X N00C C020 133.3(5) . . ?
C012 N00C C00X 106.2(5) . . ?
C012 N00C C020 120.4(5) . . ?
C00M N00D S06 105.4(4) . . ?
C00G C00E C00F 106.8(5) . . ?
C00G C00E C00I 132.2(5) . . ?
C00I C00E C00F 121.0(5) . . ?
N009 C00F C00E 108.0(5) . . ?
N009 C00F C00X 133.0(5) . . ?
C00E C00F C00X 118.9(5) . . ?
C00E C00G S02 138.8(5) . . ?
C00K C00G S02 113.5(4) . . ?
C00K C00G C00E 107.6(5) . . ?
C00N C00H C00L 108.1(5) . . ?
C011 C00H C00L 124.3(5) . . ?
C011 C00H C00N 127.6(6) . . ?
N00B C00I C00E 127.0(5) . . ?
N00B C00I C00M 114.5(5) . . ?
C00M C00I C00E 118.6(5) . . ?
N009 C00K C00G 110.2(5) . . ?
N009 C00K C00U 136.9(6) . . ?
C00G C00K C00U 112.8(5) . . ?
C00P C00L C00H 109.1(5) . . ?
C015 C00L C00H 131.9(5) . . ?
C015 C00L C00P 119.0(6) . . ?
N00D C00M C00I 113.8(5) . . ?
N00D C00M C00Y 125.8(5) . . ?
C00Y C00M C00I 120.3(5) . . ?
C00H C00N C013 106.1(5) . . ?
C00R C00N C00H 127.6(6) . . ?
C00R C00N C013 126.3(6) . . ?
C00U C00O S02 114.1(4) . . ?
C00U C00O C00W 113.2(5) . . ?
C00W C00O S02 132.5(5) . . ?
C00L C00P C013 109.1(5) . . ?
C018 C00P C00L 122.7(6) . . ?
C018 C00P C013 128.1(6) . . ?
C00N C00R C01E 135.4(6) . . ?
C010 C00S S01 114.9(4) . . ?
C010 C00S C017 112.8(5) . . ?
C017 C00S S01 132.2(5) . . ?
C00Y C00T S01 138.4(5) . . ?
C012 C00T S01 113.7(4) . . ?
C012 C00T C00Y 107.8(5) . . ?
C00K C00U S05 136.4(5) . . ?
C00O C00U S05 112.9(4) . . ?
C00O C00U C00K 110.6(5) . . ?
C016 C00V S03 126.0(5) . . ?
C017 C00V S03 111.8(4) . . ?
C017 C00V C016 122.0(6) . . ?
C00O C00W C01I 121.9(6) . . ?
C01E C00W C00O 111.3(5) . . ?
C01E C00W C01I 126.7(5) . . ?
N00C C00X C00F 131.7(5) . . ?
C00Y C00X N00C 109.6(5) . . ?
C00Y C00X C00F 118.7(5) . . ?
C00M C00Y C00T 131.2(5) . . ?
C00X C00Y C00M 122.2(5) . . ?
C00X C00Y C00T 106.4(5) . . ?
N00J C00Z C011 177.4(7) . . ?
C00S C010 S03 113.4(4) . . ?
C00S C010 C012 109.2(5) . . ?
C012 C010 S03 137.3(5) . . ?
C00H C011 C00Z 123.7(6) . . ?
C00H C011 C01C 124.8(6) . . ?
C01C C011 C00Z 111.5(5) . . ?
N00C C012 C010 136.8(6) . . ?
C00T C012 N00C 109.9(5) . . ?
C00T C012 C010 113.2(5) . . ?
O00A C013 C00N 127.0(6) . . ?
O00A C013 C00P 125.6(6) . . ?
C00P C013 C00N 107.4(5) . . ?
O008 C014 C01B 125.8(7) . . ?
O008 C014 C01F 128.3(6) . . ?
C01B C014 C01F 105.9(6) . . ?
C00L C015 C01H 117.4(5) . . ?
C01F C016 C00V 133.8(7) . . ?
C00S C017 C01G 121.7(6) . . ?
C00V C017 C00S 111.3(5) . . ?
C00V C017 C01G 127.0(5) . . ?
C00P C018 C019 119.3(6) . . ?
C018 C019 C01H 117.9(6) . . ?
C027 C01A N009 114.6(6) . . ?
C01D C01B C014 109.2(7) . . ?
C01M C01B C014 128.0(7) . . ?
C01M C01B C01D 122.7(7) . . ?
N00Q C01C C011 178.2(7) . . ?
C01B C01D C01J 109.9(6) . . ?
C01B C01D C01Q 117.8(7) . . ?
C01Q C01D C01J 132.3(7) . . ?
C00R C01E S05 125.9(5) . . ?
C00W C01E S05 112.3(5) . . ?
C00W C01E C00R 121.7(6) . . ?
C016 C01F C014 126.3(6) . . ?
C016 C01F C01J 125.2(7) . . ?
C01J C01F C014 108.5(6) . . ?
C017 C01G C01X 109.8(6) . . ?
C015 C01H Cl04 118.3(5) . . ?
C019 C01H Cl04 118.1(5) . . ?
C019 C01H C015 123.7(6) . . ?
C00W C01I C01L 111.4(5) . . ?
C01F C01J C01D 106.4(7) . . ?
C01T C01J C01D 124.6(7) . . ?
C01T C01J C01F 128.7(7) . . ?
C01I C01L C01P 115.0(6) . . ?
C01O C01M C01B 120.3(9) . . ?
C01P C01N C01V 113.8(6) . . ?
C01M C01O C01U 117.6(8) . . ?
C01N C01P C01L 116.2(6) . . ?
C01U C01Q C01D 118.1(8) . . ?
C02C C01R C027 104.4(9) . . ?
N01K C01S C01T 177.4(10) . . ?
C01J C01T C01S 124.5(7) . . ?
C01J C01T C021 122.0(8) . . ?
C01S C01T C021 113.4(8) . . ?
C01O C01U Cl07 119.0(7) . . ?
C01Q C01U Cl07 117.5(8) . . ?
C01Q C01U C01O 123.5(7) . . ?
C01Z C01V C01N 113.8(7) . . ?
C022 C01W C01Y 113.8(8) . . ?
C028 C01X C01G 112.2(8) . . ?
C01Z C01Y C01W 111.3(7) . . ?
C01V C01Z C01Y 112.7(7) . . ?
C22 C020 N00C 115.7(15) . . ?
N023 C021 C01T 175.0(11) . . ?
C026 C022 C01W 113.6(9) . . ?
C024 C025 C027 114.0(10) . . ?
C022 C026 C02A 113.2(11) . . ?
C01A C027 C01R 115.0(8) . . ?
C01A C027 C025 110.9(9) . . ?
C025 C027 C01R 112.9(9) . . ?
C01X C028 C02D 112.3(10) . . ?
C02D C02B C6 109.3(15) . . ?
C01R C02C C02E 103.8(12) . . ?
C02B C02D C028 113.8(14) . . ?
C02G C02E C02C 91.5(14) . . ?
C33 C12 C22 111(2) . . ?
C22 C15 C24 91.9(14) . . ?
C25 C21 C3 110.0(15) . . ?
C020 C22 C12 107(2) . . ?
C020 C22 C15 130(2) . . ?
C15 C22 C12 121.4(18) . . ?
C2AA C16 C33 137(2) . . ?
C21 C25 C5 106.7(18) . . ?
C16 C33 C12 127(2) . . ?
C25 C5 C0AA 103.3(18) . . ?
C6 C3 C21 112.3(13) . . ?
C02B C6 C3 111.9(13) . . ?

_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 0.000 221.4 50.3 ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.566
_oxdiff_exptl_absorpt_empirical_full_min 0.544
####################################################################### 
# 
# 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_ly_dcl_1
_database_code_depnum_ccdc_archive 'CCDC 2016710'
loop_
_audit_author_name
_audit_author_address
'Xiaojun Li'
;institute of chemistry chinese academy of science
China
;
_audit_update_record             
;
2020-07-16 deposited with the CCDC.	2020-10-13 downloaded from the CCDC.
;
_audit_creation_date             2019-11-02
_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         'C82 H88 Cl2 N8 O2 S5'
_chemical_formula_sum            'C82 H88 Cl2 N8 O2 S5'
_chemical_formula_weight         1448.80
_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                   14.699(2)
_cell_length_b                   17.173(3)
_cell_length_c                   17.727(2)
_cell_angle_alpha                65.789(14)
_cell_angle_beta                 65.996(13)
_cell_angle_gamma                72.836(14)
_cell_volume                     3683.8(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1524
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      45.5520
_cell_measurement_theta_min      2.9060
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.538
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81882
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.28b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.306
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1532
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1741
_diffrn_reflns_av_unetI/netI     0.2686
_diffrn_reflns_Laue_measured_fraction_full 0.967
_diffrn_reflns_Laue_measured_fraction_max 0.927
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            37726
_diffrn_reflns_point_group_measured_fraction_full 0.967
_diffrn_reflns_point_group_measured_fraction_max 0.927
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.913
_diffrn_reflns_theta_min         2.855
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.927
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -85.00  12.00   0.50    5.00    --    0.00 -37.00 -90.00  194
  2  ω    -86.00 -50.00   0.50    5.00    --    0.00 -19.00 -30.00   72
  3  ω    -45.00  13.00   0.50    5.00    --    0.00 -72.00-180.00  116
  4  ω    -69.00  -1.00   0.50    5.00    --    0.00 -72.00  90.00  136
  5  ω    -83.00 -28.00   0.50   20.00    --    5.00 -57.00 150.00  110
  6  ω     -7.00  43.00   0.50   20.00    --    5.00  19.00 -60.00  100
  7  ω     -7.00  18.00   0.50   20.00    --    5.00 -57.00 150.00   50
  8  ω   -111.00  -9.00   0.50   20.00    --  -98.80  19.00-180.00  204
  9  ω    -94.00 -62.00   0.50   20.00    --  -98.80  72.00  30.00   64
 10  ω    -53.00 -27.00   0.50   20.00    --  -98.80  72.00 120.00   52
 11  ω    -98.00 -68.00   0.50   20.00    --  -98.80  72.00  90.00   60
 12  ω   -113.00  -9.00   0.50   20.00    --  -98.80  57.00-150.00  208
 13  ω    -96.00 -47.00   0.50   20.00    --  -98.80  72.00 -30.00   98
 14  ω    -88.00 -62.00   0.50   20.00    --  -98.80  72.00 -90.00   52
 15  ω    -92.00 -34.00   0.50   20.00    --  -98.80  72.00-150.00  116
 16  ω   -106.00 -42.00   0.50   20.00    --  -98.80  72.00   0.00  128
 17  ω    -94.00  -9.00   0.50   20.00    --  -98.80  57.00 -60.00  170
 18  ω   -110.00 -16.00   0.50   20.00    --  -98.80  19.00  90.00  188
 19  ω   -111.00 -25.00   0.50   20.00    --  -98.80  72.00-120.00  172
 20  ω   -111.00 -70.00   0.50   20.00    --  -98.80  72.00-180.00   82
 21  ω   -111.00 -24.00   0.50   20.00    --  -98.80  72.00  60.00  174
 22  ω   -110.00 -83.00   0.50   20.00    --  -98.80  72.00 150.00   54
 23  ω   -113.00 -21.00   0.50   20.00    --  -98.80  72.00 -60.00  184
 24  ω   -111.00 -57.00   0.50   20.00    --  -98.80  72.00 120.00  108
 25  ω   -184.00 -66.00   0.50   20.00    --  -98.80   0.00 150.00  236
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RCD3): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0225021000
_diffrn_orient_matrix_UB_12      0.0874458000
_diffrn_orient_matrix_UB_13      -0.0721124000
_diffrn_orient_matrix_UB_21      -0.1012066000
_diffrn_orient_matrix_UB_22      0.0134610000
_diffrn_orient_matrix_UB_23      -0.0138079000
_diffrn_orient_matrix_UB_31      -0.0522788000
_diffrn_orient_matrix_UB_32      0.0456215000
_diffrn_orient_matrix_UB_33      0.0691608000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3722
_reflns_number_total             13864
_reflns_odcompleteness_completeness 97.13
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_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         0.462
_refine_diff_density_min         -0.350
_refine_diff_density_rms         0.084
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.963
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     898
_refine_ls_number_reflns         13864
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.3262
_refine_ls_R_factor_gt           0.1302
_refine_ls_restrained_S_all      0.964
_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)+(0.1878P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3220
_refine_ls_wR_factor_ref         0.4378
_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
Uanis(C02M) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C02G) \\sim Ueq, Uanis(C02P) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C01Z)
\\sim Ueq, Uanis(C02C) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
3.a Ternary CH refined with riding coordinates:
 C01Z(H01Z), C02B(H02V)
3.b Secondary CH2 refined with riding coordinates:
 C00K(H00A,H00B), C00P(H00C,H00D), C01A(H01A,H01B), C01M(H01C,H01D), C01R(H01E,
 H01F), C01S(H01G,H01H), C01T(H01L,H01M), C01U(H01O,H01P), C01W(H01Q,H01R),
 C01X(H01S,H01T), C020(H02A,H02B), C023(H02F,H02G), C024(H02H,H02I), C025(H02J,
 H02K), C026(H02L,H02M), C027(H02N,H02O), C028(H02P,H02Q), C029(H02R,H02S),
 C02A(H02T,H02U), C02C(H02W,H02X), C02D(H02Y,H), C02F(H02,HC), C02G(H0AA,HD),
 C02J(H3AA,HI), C02K(H4AA,HJ), C02L(H5AA,HK), C02M(H6AA,HL), C02N(H7AA,HM),
 C02P(H9AA,HP), C3(H3A,H3B)
3.c Aromatic/amide H refined with riding coordinates:
 C00E(H00E), C013(H013), C018(H018), C01I(H01I), C01J(H01J), C01K(H01K),
 C01N(H01N), C021(H021)
3.d Idealised Me refined as rotating group:
 C01Y(H01U,H01V,H01W), C022(H02C,H02D,H02E), C02E(H02Z,HA,HB), C02H(H1AA,HE,
 HF), C02I(H2AA,HG,HH), C02O(H8AA,HN,HO)
;
_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
S01 S 0.1602(3) 0.49219(18) 0.88354(19) 0.0742(10) Uani 1 1 d . . . . .
S02 S 0.3490(2) 0.1048(2) 0.5144(2) 0.0755(10) Uani 1 1 d . . . . .
S03 S 0.3316(3) -0.08043(19) 0.7641(2) 0.0757(10) Uani 1 1 d . . . . .
S04 S 0.1579(3) 0.24494(19) 1.07604(19) 0.0733(9) Uani 1 1 d . . . . .
S05 S 0.2432(3) -0.0715(2) 1.0752(2) 0.0920(12) Uani 1 1 d . . . . .
Cl06 Cl 0.0981(3) 1.0200(2) 0.6270(2) 0.0912(11) Uani 1 1 d . . . . .
Cl07 Cl 0.4056(3) 0.3405(3) -0.0130(2) 0.1251(15) Uani 1 1 d . . . . .
O008 O 0.3666(7) 0.1797(6) 0.3442(5) 0.091(3) Uani 1 1 d . . . . .
O009 O 0.1379(7) 0.6618(5) 0.8034(5) 0.091(3) Uani 1 1 d . . . . .
N00A N 0.2266(7) 0.2944(6) 0.8285(6) 0.067(3) Uani 1 1 d . . . . .
N00B N 0.2857(7) 0.1665(6) 0.7059(6) 0.063(2) Uani 1 1 d . . . . .
C00C C 0.3089(9) 0.0871(7) 0.6943(7) 0.065(3) Uani 1 1 d . . . . .
N00D N 0.2704(8) -0.0633(6) 0.9735(6) 0.073(3) Uani 1 1 d . . . . .
C00E C 0.0932(9) 0.5880(9) 0.9991(8) 0.077(4) Uani 1 1 d . . . . .
H00E H 0.073075 0.582209 1.057924 0.093 Uiso 1 1 calc R . . . .
C00F C 0.2608(9) 0.0200(7) 0.9304(8) 0.066(3) Uani 1 1 d . . . . .
N00G N 0.0067(10) 0.6156(7) 1.1994(8) 0.096(4) Uani 1 1 d . . . . .
C00H C 0.1120(10) 0.7059(8) 0.8510(9) 0.083(4) Uani 1 1 d . . . . .
C00I C 0.1976(8) 0.3079(7) 0.9070(7) 0.062(3) Uani 1 1 d . . . . .
N00J N 0.2220(8) 0.0300(7) 1.0658(7) 0.084(3) Uani 1 1 d . . . . .
C00K C 0.2465(11) 0.3670(7) 0.7472(8) 0.080(4) Uani 1 1 d . . . . .
H00A H 0.203052 0.418693 0.758253 0.097 Uiso 1 1 calc R . . . .
H00B H 0.228901 0.356685 0.705282 0.097 Uiso 1 1 calc R . . . .
C00L C 0.2790(8) 0.0594(7) 0.8359(7) 0.065(3) Uani 1 1 d . . . . .
C00M C 0.3054(8) 0.0213(7) 0.7735(7) 0.060(3) Uani 1 1 d . . . . .
C00N C 0.1190(9) 0.5055(7) 0.9863(7) 0.067(3) Uani 1 1 d . . . . .
C00O C 0.2233(9) 0.1656(7) 0.9409(7) 0.065(3) Uani 1 1 d . . . . .
C00P C 0.2722(9) 0.2464(8) 0.6349(7) 0.074(4) Uani 1 1 d . . . . .
H00C H 0.316491 0.238937 0.579414 0.089 Uiso 1 1 calc R . . . .
H00D H 0.291571 0.292417 0.640787 0.089 Uiso 1 1 calc R . . . .
N00Q N -0.0078(9) 0.8847(8) 1.0984(8) 0.101(4) Uani 1 1 d . . . . .
C00R C 0.2331(9) 0.0727(7) 0.9816(8) 0.069(3) Uani 1 1 d . . . . .
C00S C 0.2674(9) 0.1492(8) 0.7961(8) 0.071(3) Uani 1 1 d . . . . .
C00T C 0.0969(10) 0.7996(9) 0.8233(9) 0.080(4) Uani 1 1 d . . . . .
C00U C 0.0909(9) 0.6717(8) 0.9470(9) 0.078(4) Uani 1 1 d . . . . .
C00V C 0.1462(9) 0.3572(7) 1.0228(8) 0.071(3) Uani 1 1 d . . . . .
C00W C 0.1728(9) 0.3816(7) 0.9322(8) 0.071(3) Uani 1 1 d . . . . .
C00X C 0.3686(9) -0.0660(9) 0.5859(9) 0.076(4) Uani 1 1 d . . . . .
C00Y C 0.0718(9) 0.8257(8) 0.8955(9) 0.074(3) Uani 1 1 d . . . . .
C00Z C 0.0641(9) 0.7473(8) 0.9739(9) 0.076(4) Uani 1 1 d . . . . .
C010 C 0.3468(9) -0.0297(8) 0.6507(8) 0.074(3) Uani 1 1 d . . . . .
C011 C 0.2414(9) 0.2046(7) 0.8472(8) 0.073(3) Uani 1 1 d . . . . .
C012 C 0.3354(9) 0.0581(8) 0.6239(8) 0.076(4) Uani 1 1 d . . . . .
C013 C 0.1075(9) 0.8601(8) 0.7388(9) 0.079(4) Uani 1 1 d . . . . .
H013 H 0.127500 0.842172 0.690717 0.094 Uiso 1 1 calc R . . . .
C014 C 0.0363(10) 0.7470(8) 1.0583(9) 0.082(4) Uani 1 1 d . . . . .
C015 C 0.4103(9) 0.0349(10) 0.3400(10) 0.080(4) Uani 1 1 d . . . . .
N016 N 0.4819(13) -0.2156(10) 0.4048(10) 0.112(5) Uani 1 1 d . . . . .
C017 C 0.1150(9) 0.4253(8) 1.0544(7) 0.069(3) Uani 1 1 d . . . . .
C018 C 0.0516(10) 0.9131(8) 0.8844(9) 0.085(4) Uani 1 1 d . . . . .
H018 H 0.032791 0.931928 0.931696 0.102 Uiso 1 1 calc R . . . .
C019 C 0.0116(10) 0.8274(9) 1.0778(9) 0.084(4) Uani 1 1 d . . . . .
C01A C 0.0825(10) 0.4120(8) 1.1516(8) 0.078(4) Uani 1 1 d . . . . .
H01A H 0.038990 0.463702 1.162693 0.093 Uiso 1 1 calc R . . . .
H01B H 0.043823 0.364625 1.184817 0.093 Uiso 1 1 calc R . . . .
C01B C 0.4391(10) 0.0016(11) 0.2691(9) 0.092(4) Uani 1 1 d . . . . .
C01C C 0.4669(11) -0.0833(12) 0.2717(11) 0.096(5) Uani 1 1 d . . . . .
C01D C 0.1934(9) 0.2324(7) 0.9734(8) 0.067(3) Uani 1 1 d . . . . .
C01E C 0.0881(10) 0.9446(8) 0.7292(9) 0.083(4) Uani 1 1 d . . . . .
C01F C 0.3925(10) 0.1301(9) 0.3042(8) 0.081(4) Uani 1 1 d . . . . .
C01G C 0.0199(11) 0.6748(11) 1.1351(11) 0.084(4) Uani 1 1 d . . . . .
C01H C 0.4183(11) 0.2387(12) 0.0659(8) 0.107(5) Uani 1 1 d . . . . .
C01I C 0.4008(9) -0.0122(10) 0.4240(10) 0.089(4) Uani 1 1 d . . . . .
H01I H 0.415213 -0.070842 0.431332 0.107 Uiso 1 1 calc R . . . .
C01J C 0.0605(9) 0.9731(9) 0.7988(10) 0.087(4) Uani 1 1 d . . . . .
H01J H 0.047538 1.032114 0.789645 0.105 Uiso 1 1 calc R . . . .
C01K C 0.4006(9) 0.2367(11) 0.1483(9) 0.090(4) Uani 1 1 d . . . . .
H01K H 0.384603 0.286594 0.162704 0.108 Uiso 1 1 calc R . . . .
C01L C 0.3752(9) 0.0001(9) 0.5058(10) 0.082(4) Uani 1 1 d . . . . .
C01M C 0.1762(11) -0.0472(9) 1.3611(10) 0.100(4) Uani 1 1 d . . . . .
H01C H 0.232502 -0.062288 1.382392 0.120 Uiso 1 1 calc R . . . .
H01D H 0.120769 -0.074192 1.409191 0.120 Uiso 1 1 calc R . . . .
C01N C 0.4423(11) 0.1644(13) 0.0442(10) 0.110(6) Uani 1 1 d . . . . .
H01N H 0.453068 0.169111 -0.012820 0.132 Uiso 1 1 calc R . . . .
C01O C 0.4085(9) 0.1530(12) 0.2101(9) 0.087(4) Uani 1 1 d . . . . .
C01P C 0.4915(11) -0.1066(10) 0.1958(10) 0.111(5) Uani 1 1 d . . . . .
N01Q N 0.5109(11) -0.1311(10) 0.1398(9) 0.137(5) Uani 1 1 d . . . . .
C01R C 0.1388(12) 0.3924(11) 1.2793(9) 0.109(5) Uani 1 1 d . . . . .
H01E H 0.197993 0.373770 1.297318 0.131 Uiso 1 1 calc R . . . .
H01F H 0.111740 0.451019 1.279872 0.131 Uiso 1 1 calc R . . . .
C01S C 0.3827(12) -0.1597(9) 0.5972(10) 0.101(5) Uani 1 1 d . . . . .
H01G H 0.317515 -0.173084 0.609271 0.122 Uiso 1 1 calc R . . . .
H01H H 0.425821 -0.166887 0.541331 0.122 Uiso 1 1 calc R . . . .
C01T C 0.1448(12) 0.0502(12) 1.3348(11) 0.116(5) Uani 1 1 d . . . . .
H01L H 0.088052 0.065939 1.313959 0.139 Uiso 1 1 calc R . . . .
H01M H 0.200060 0.077876 1.286953 0.139 Uiso 1 1 calc R . . . .
C01U C 0.0611(14) 0.3348(12) 1.3448(10) 0.126(6) Uani 1 1 d . . . . .
H01O H 0.004916 0.348574 1.323737 0.151 Uiso 1 1 calc R . . . .
H01P H 0.035828 0.345613 1.399913 0.151 Uiso 1 1 calc R . . . .
C01V C 0.4313(10) 0.0786(11) 0.1900(10) 0.097(5) Uani 1 1 d . . . . .
C01W C 0.1714(12) 0.3925(9) 1.1831(9) 0.106(5) Uani 1 1 d . . . . .
H01Q H 0.215628 0.435376 1.144077 0.127 Uiso 1 1 calc R . . . .
H01R H 0.209315 0.336479 1.180075 0.127 Uiso 1 1 calc R . . . .
C01X C 0.2913(15) 0.5439(11) 0.6265(9) 0.129(7) Uani 1 1 d . . . . .
H01S H 0.287753 0.555481 0.676868 0.154 Uiso 1 1 calc R . . . .
H01T H 0.224757 0.534650 0.636425 0.154 Uiso 1 1 calc R . . . .
C01Y C 0.5219(11) 0.3727(10) 0.7153(11) 0.119(5) Uani 1 1 d . . . . .
H01U H 0.545510 0.355620 0.763825 0.179 Uiso 1 1 calc GR . . . .
H01V H 0.532961 0.430835 0.678944 0.179 Uiso 1 1 calc GR . . . .
H01W H 0.557958 0.334620 0.681705 0.179 Uiso 1 1 calc GR . . . .
C01Z C 0.1666(16) 0.2720(14) 0.6343(14) 0.152(7) Uani 1 1 d . U . . .
H01Z H 0.136163 0.280965 0.691196 0.183 Uiso 1 1 calc R . . . .
C020 C 0.1155(13) 0.0834(11) 1.4105(14) 0.142(7) Uani 1 1 d . . . . .
H02A H 0.175395 0.076827 1.424276 0.170 Uiso 1 1 calc R . . . .
H02B H 0.069289 0.048277 1.461702 0.170 Uiso 1 1 calc R . . . .
C021 C 0.4502(11) 0.0847(12) 0.1055(11) 0.103(5) Uani 1 1 d . . . . .
H021 H 0.468042 0.035182 0.090273 0.124 Uiso 1 1 calc R . . . .
C022 C -0.0065(11) 0.2405(11) 0.6689(12) 0.137(6) Uani 1 1 d . . . . .
H02C H -0.039861 0.242626 0.727286 0.206 Uiso 1 1 calc GR . . . .
H02D H -0.026263 0.194794 0.663839 0.206 Uiso 1 1 calc GR . . . .
H02E H -0.024876 0.294579 0.627940 0.206 Uiso 1 1 calc GR . . . .
C023 C 0.2894(15) -0.3029(13) 1.0934(18) 0.170(9) Uani 1 1 d . . . . .
H02F H 0.236946 -0.260805 1.072366 0.204 Uiso 1 1 calc R . . . .
H02G H 0.349097 -0.276026 1.070056 0.204 Uiso 1 1 calc R . . . .
C024 C 0.5025(17) -0.3863(13) 0.7960(15) 0.154(7) Uani 1 1 d . . . . .
H02H H 0.551298 -0.427881 0.822420 0.184 Uiso 1 1 calc R . . . .
H02I H 0.495629 -0.331492 0.802907 0.184 Uiso 1 1 calc R . . . .
C025 C 0.3118(14) -0.3784(14) 1.0674(14) 0.155(8) Uani 1 1 d . . . . .
H02J H 0.250972 -0.403760 1.090646 0.186 Uiso 1 1 calc R . . . .
H02K H 0.361252 -0.421165 1.092192 0.186 Uiso 1 1 calc R . . . .
C026 C 0.2062(12) -0.0840(11) 1.2894(11) 0.118(5) Uani 1 1 d . . . . .
H02L H 0.260907 -0.056480 1.240584 0.142 Uiso 1 1 calc R . . . .
H02M H 0.149544 -0.070655 1.268990 0.142 Uiso 1 1 calc R . . . .
C027 C 0.3537(15) -0.3548(13) 0.9646(17) 0.168(8) Uani 1 1 d . . . . .
H02N H 0.302958 -0.315127 0.939377 0.202 Uiso 1 1 calc R . . . .
H02O H 0.412817 -0.326944 0.940313 0.202 Uiso 1 1 calc R . . . .
C028 C 0.4224(15) -0.2210(10) 0.6603(13) 0.141(7) Uani 1 1 d . . . . .
H02P H 0.373382 -0.222732 0.717471 0.169 Uiso 1 1 calc R . . . .
H02Q H 0.481746 -0.202997 0.655488 0.169 Uiso 1 1 calc R . . . .
C029 C 0.4524(17) -0.3150(10) 0.6550(13) 0.153(8) Uani 1 1 d . . . . .
H02R H 0.477547 -0.310645 0.593855 0.183 Uiso 1 1 calc R . . . .
H02S H 0.392125 -0.341923 0.682933 0.183 Uiso 1 1 calc R . . . .
C02A C 0.4112(19) 0.3680(18) 0.7490(14) 0.196(12) Uani 1 1 d . . . . .
H02T H 0.404785 0.309728 0.789822 0.236 Uiso 1 1 calc R . . . .
H02U H 0.380113 0.405628 0.784198 0.236 Uiso 1 1 calc R . . . .
C02B C 0.3537(17) 0.3831(14) 0.7071(12) 0.156(8) Uani 1 1 d . . . . .
H02V H 0.384396 0.337068 0.681044 0.187 Uiso 1 1 calc R . . . .
C02C C 0.1985(17) 0.3783(15) 0.4906(15) 0.177(8) Uani 1 1 d . U . . .
H02W H 0.178041 0.338100 0.477154 0.213 Uiso 1 1 calc R . . . .
H02X H 0.269686 0.362076 0.483828 0.213 Uiso 1 1 calc R . . . .
C02D C 0.3166(15) 0.6232(12) 0.5468(11) 0.134(6) Uani 1 1 d . . . . .
H02Y H 0.322458 0.611736 0.495671 0.160 Uiso 1 1 calc R . . . .
H H 0.381405 0.634978 0.538126 0.160 Uiso 1 1 calc R . . . .
C02E C 0.2403(12) -0.1838(11) 1.3190(11) 0.129(6) Uani 1 1 d . . . . .
H02Z H 0.288713 -0.198364 1.348050 0.194 Uiso 1 1 calc GR . . . .
HA H 0.270296 -0.202380 1.268689 0.194 Uiso 1 1 calc GR . . . .
HB H 0.182881 -0.212164 1.358502 0.194 Uiso 1 1 calc GR . . . .
C02F C 0.174(2) 0.4798(12) 0.4268(14) 0.181(9) Uani 1 1 d . . . . .
H02 H 0.212656 0.482320 0.366883 0.217 Uiso 1 1 calc R . . . .
HC H 0.103308 0.490026 0.432015 0.217 Uiso 1 1 calc R . . . .
C02G C 0.107(2) 0.235(2) 1.361(2) 0.230(13) Uani 1 1 d . U . . .
H0AA H 0.152182 0.230413 1.303994 0.276 Uiso 1 1 calc R . . . .
HD H 0.149364 0.219834 1.396267 0.276 Uiso 1 1 calc R . . . .
C02H C 0.2369(16) 0.7036(13) 0.5549(12) 0.161(8) Uani 1 1 d . . . . .
H1AA H 0.171393 0.690401 0.569748 0.241 Uiso 1 1 calc GR . . . .
HE H 0.251685 0.750047 0.500067 0.241 Uiso 1 1 calc GR . . . .
HF H 0.237935 0.720563 0.599787 0.241 Uiso 1 1 calc GR . . . .
C02I C 0.2522(17) -0.3385(18) 1.1990(17) 0.214(12) Uani 1 1 d . . . . .
H2AA H 0.179872 -0.329379 1.221343 0.321 Uiso 1 1 calc GR . . . .
HG H 0.277652 -0.308239 1.219457 0.321 Uiso 1 1 calc GR . . . .
HH H 0.276916 -0.399199 1.219134 0.321 Uiso 1 1 calc GR . . . .
C02J C 0.1442(17) 0.3801(16) 0.5707(13) 0.189(10) Uani 1 1 d . . . . .
H3AA H 0.073216 0.399024 0.576977 0.227 Uiso 1 1 calc R . . . .
HI H 0.167034 0.417515 0.585804 0.227 Uiso 1 1 calc R . . . .
C02K C 0.3623(16) 0.4633(14) 0.6219(13) 0.180(9) Uani 1 1 d . . . . .
H4AA H 0.430060 0.476661 0.599532 0.217 Uiso 1 1 calc R . . . .
HJ H 0.355366 0.446267 0.578899 0.217 Uiso 1 1 calc R . . . .
C02L C 0.4067(18) -0.4167(15) 0.8352(15) 0.178(9) Uani 1 1 d . . . . .
H5AA H 0.411615 -0.468364 0.823265 0.214 Uiso 1 1 calc R . . . .
HK H 0.355460 -0.372646 0.813933 0.214 Uiso 1 1 calc R . . . .
C02M C 0.3810(18) -0.4378(16) 0.9429(16) 0.193(9) Uani 1 1 d . U . . .
H6AA H 0.325345 -0.470617 0.976451 0.232 Uiso 1 1 calc R . . . .
HL H 0.439310 -0.472809 0.959678 0.232 Uiso 1 1 calc R . . . .
C02N C 0.535(2) -0.3761(14) 0.6989(17) 0.224(13) Uani 1 1 d . . . . .
H7AA H 0.546997 -0.432615 0.693528 0.268 Uiso 1 1 calc R . . . .
HM H 0.597310 -0.352493 0.667682 0.268 Uiso 1 1 calc R . . . .
C02O C 0.191(2) 0.5501(14) 0.4384(16) 0.236(13) Uani 1 1 d . . . . .
H8AA H 0.143841 0.556516 0.492959 0.354 Uiso 1 1 calc GR . . . .
HN H 0.181397 0.601973 0.391191 0.354 Uiso 1 1 calc GR . . . .
HO H 0.258264 0.539874 0.438962 0.354 Uiso 1 1 calc GR . . . .
C02P C 0.063(3) 0.185(3) 1.389(3) 0.30(2) Uani 1 1 d . U . . .
H9AA H 0.025053 0.195797 1.350817 0.361 Uiso 1 1 calc R . . . .
HP H 0.013579 0.191318 1.443786 0.361 Uiso 1 1 calc R . . . .
C3 C 0.1093(18) 0.2234(15) 0.6488(16) 0.183(9) Uani 1 1 d . U . . .
H3A H 0.120997 0.173096 0.697418 0.220 Uiso 1 1 calc R . . . .
H3B H 0.136972 0.204105 0.598368 0.220 Uiso 1 1 calc R . . . .
C1 C 0.4715(12) -0.1568(13) 0.3482(14) 0.094(6) 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
S01 C00N 1.760(11) . ?
S01 C00W 1.722(12) . ?
S02 C012 1.718(12) . ?
S02 C01L 1.782(12) . ?
S03 C00M 1.738(11) . ?
S03 C010 1.778(12) . ?
S04 C00V 1.755(12) . ?
S04 C01D 1.763(11) . ?
S05 N00D 1.632(10) . ?
S05 N00J 1.628(11) . ?
Cl06 C01E 1.717(14) . ?
Cl07 C01H 1.750(17) . ?
O008 C01F 1.208(13) . ?
O009 C00H 1.233(13) . ?
N00A C00I 1.377(12) . ?
N00A C00K 1.455(13) . ?
N00A C011 1.406(13) . ?
N00B C00C 1.383(12) . ?
N00B C00P 1.461(13) . ?
N00B C00S 1.423(13) . ?
C00C C00M 1.386(14) . ?
C00C C012 1.400(14) . ?
N00D C00F 1.312(13) . ?
C00E C00N 1.443(15) . ?
C00E C00U 1.352(16) . ?
C00F C00L 1.465(15) . ?
C00F C00R 1.403(15) . ?
N00G C01G 1.165(17) . ?
C00H C00T 1.453(17) . ?
C00H C00U 1.483(17) . ?
C00I C00W 1.410(14) . ?
C00I C01D 1.344(14) . ?
N00J C00R 1.328(14) . ?
C00K C02B 1.50(2) . ?
C00L C00M 1.377(14) . ?
C00L C00S 1.399(15) . ?
C00N C017 1.409(15) . ?
C00O C00R 1.446(15) . ?
C00O C011 1.454(15) . ?
C00O C01D 1.372(14) . ?
C00P C01Z 1.49(2) . ?
N00Q C019 1.108(14) . ?
C00S C011 1.442(14) . ?
C00T C00Y 1.402(16) . ?
C00T C013 1.406(16) . ?
C00U C00Z 1.457(15) . ?
C00V C00W 1.394(15) . ?
C00V C017 1.381(14) . ?
C00X C010 1.406(14) . ?
C00X C01L 1.395(17) . ?
C00X C01S 1.498(17) . ?
C00Y C00Z 1.477(16) . ?
C00Y C018 1.387(15) . ?
C00Z C014 1.379(16) . ?
C010 C012 1.362(16) . ?
C013 C01E 1.345(15) . ?
C014 C019 1.468(16) . ?
C014 C01G 1.404(19) . ?
C015 C01B 1.448(16) . ?
C015 C01F 1.475(18) . ?
C015 C01I 1.342(17) . ?
N016 C1 1.12(2) . ?
C017 C01A 1.523(15) . ?
C018 C01J 1.421(17) . ?
C01A C01W 1.521(17) . ?
C01B C01C 1.380(19) . ?
C01B C01V 1.50(2) . ?
C01C C01P 1.436(19) . ?
C01C C1 1.43(2) . ?
C01E C01J 1.377(16) . ?
C01F C01O 1.479(17) . ?
C01H C01K 1.362(16) . ?
C01H C01N 1.39(2) . ?
C01I C01L 1.431(17) . ?
C01K C01O 1.413(18) . ?
C01M C01T 1.519(19) . ?
C01M C026 1.500(19) . ?
C01N C021 1.36(2) . ?
C01O C01V 1.375(18) . ?
C01P N01Q 1.133(15) . ?
C01R C01U 1.51(2) . ?
C01R C01W 1.572(17) . ?
C01S C028 1.379(18) . ?
C01T C020 1.52(2) . ?
C01U C02G 1.60(3) . ?
C01V C021 1.372(19) . ?
C01X C02D 1.511(19) . ?
C01X C02K 1.48(2) . ?
C01Y C02A 1.50(2) . ?
C01Z C02J 1.75(3) . ?
C01Z C3 1.24(2) . ?
C020 C02P 1.64(4) . ?
C022 C3 1.55(2) . ?
C023 C025 1.46(2) . ?
C023 C02I 1.61(3) . ?
C024 C02L 1.44(2) . ?
C024 C02N 1.53(3) . ?
C025 C027 1.58(3) . ?
C026 C02E 1.56(2) . ?
C027 C02M 1.53(3) . ?
C028 C029 1.575(19) . ?
C029 C02N 1.59(3) . ?
C02A C02B 1.25(2) . ?
C02B C02K 1.56(2) . ?
C02C C02F 1.67(2) . ?
C02C C02J 1.32(2) . ?
C02D C02H 1.54(2) . ?
C02F C02O 1.41(2) . ?
C02G C02P 1.06(4) . ?
C02L C02M 1.69(3) . ?

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
C00W S01 C00N 90.7(6) . . ?
C012 S02 C01L 89.6(6) . . ?
C00M S03 C010 88.8(5) . . ?
C00V S04 C01D 88.3(5) . . ?
N00J S05 N00D 100.5(5) . . ?
C00I N00A C00K 119.5(9) . . ?
C00I N00A C011 107.0(9) . . ?
C011 N00A C00K 133.0(9) . . ?
C00C N00B C00P 120.7(9) . . ?
C00C N00B C00S 106.6(9) . . ?
C00S N00B C00P 132.2(8) . . ?
N00B C00C C00M 109.8(9) . . ?
N00B C00C C012 136.2(12) . . ?
C00M C00C C012 114.0(10) . . ?
C00F N00D S05 105.3(8) . . ?
C00U C00E C00N 135.9(11) . . ?
N00D C00F C00L 125.4(11) . . ?
N00D C00F C00R 114.8(10) . . ?
C00R C00F C00L 119.8(10) . . ?
O009 C00H C00T 126.4(12) . . ?
O009 C00H C00U 125.5(11) . . ?
C00T C00H C00U 108.1(11) . . ?
N00A C00I C00W 134.7(11) . . ?
C01D C00I N00A 110.7(9) . . ?
C01D C00I C00W 114.6(10) . . ?
C00R N00J S05 104.8(8) . . ?
N00A C00K C02B 114.3(12) . . ?
C00M C00L C00F 130.1(11) . . ?
C00M C00L C00S 109.1(10) . . ?
C00S C00L C00F 120.8(10) . . ?
C00C C00M S03 112.3(8) . . ?
C00L C00M S03 140.2(10) . . ?
C00L C00M C00C 107.4(10) . . ?
C00E C00N S01 124.4(10) . . ?
C017 C00N S01 111.5(7) . . ?
C017 C00N C00E 124.2(10) . . ?
C00R C00O C011 120.2(10) . . ?
C01D C00O C00R 133.1(11) . . ?
C01D C00O C011 106.6(10) . . ?
N00B C00P C01Z 112.6(12) . . ?
C00F C00R C00O 119.9(11) . . ?
N00J C00R C00F 114.6(10) . . ?
N00J C00R C00O 125.5(10) . . ?
N00B C00S C011 132.7(11) . . ?
C00L C00S N00B 107.1(9) . . ?
C00L C00S C011 120.3(11) . . ?
C00Y C00T C00H 109.6(12) . . ?
C00Y C00T C013 121.4(11) . . ?
C013 C00T C00H 129.0(11) . . ?
C00E C00U C00H 127.2(11) . . ?
C00E C00U C00Z 127.2(12) . . ?
C00Z C00U C00H 105.6(11) . . ?
C00W C00V S04 113.8(8) . . ?
C017 C00V S04 131.7(10) . . ?
C017 C00V C00W 114.4(11) . . ?
C00I C00W S01 138.1(10) . . ?
C00V C00W S01 111.7(8) . . ?
C00V C00W C00I 110.1(10) . . ?
C010 C00X C01S 127.6(13) . . ?
C01L C00X C010 109.2(11) . . ?
C01L C00X C01S 123.3(11) . . ?
C00T C00Y C00Z 107.8(10) . . ?
C018 C00Y C00T 119.3(12) . . ?
C018 C00Y C00Z 132.6(12) . . ?
C00U C00Z C00Y 108.8(11) . . ?
C014 C00Z C00U 126.2(13) . . ?
C014 C00Z C00Y 125.0(11) . . ?
C00X C010 S03 130.2(10) . . ?
C012 C010 S03 113.6(8) . . ?
C012 C010 C00X 116.2(12) . . ?
N00A C011 C00O 106.2(9) . . ?
N00A C011 C00S 134.9(11) . . ?
C00S C011 C00O 118.9(10) . . ?
C00C C012 S02 136.3(10) . . ?
C010 C012 S02 112.2(8) . . ?
C010 C012 C00C 111.3(11) . . ?
C01E C013 C00T 118.3(12) . . ?
C00Z C014 C019 121.5(13) . . ?
C00Z C014 C01G 126.7(11) . . ?
C01G C014 C019 111.6(11) . . ?
C01B C015 C01F 108.2(13) . . ?
C01I C015 C01B 126.3(14) . . ?
C01I C015 C01F 125.5(11) . . ?
C00N C017 C01A 126.0(10) . . ?
C00V C017 C00N 111.6(10) . . ?
C00V C017 C01A 122.4(11) . . ?
C00Y C018 C01J 118.2(11) . . ?
N00Q C019 C014 175.1(16) . . ?
C01W C01A C017 112.6(10) . . ?
C015 C01B C01V 106.2(13) . . ?
C01C C01B C015 128.2(15) . . ?
C01C C01B C01V 125.6(13) . . ?
C01B C01C C01P 121.9(17) . . ?
C01B C01C C1 125.2(13) . . ?
C1 C01C C01P 112.9(14) . . ?
C00I C01D S04 113.2(8) . . ?
C00I C01D C00O 109.4(10) . . ?
C00O C01D S04 137.4(10) . . ?
C013 C01E Cl06 119.3(10) . . ?
C013 C01E C01J 122.2(13) . . ?
C01J C01E Cl06 118.5(10) . . ?
O008 C01F C015 126.9(12) . . ?
O008 C01F C01O 126.6(14) . . ?
C015 C01F C01O 106.5(12) . . ?
N00G C01G C014 179.0(14) . . ?
C01K C01H Cl07 117.0(14) . . ?
C01K C01H C01N 122.8(17) . . ?
C01N C01H Cl07 120.2(11) . . ?
C015 C01I C01L 139.5(14) . . ?
C01E C01J C018 120.5(12) . . ?
C01H C01K C01O 114.7(15) . . ?
C00X C01L S02 112.7(9) . . ?
C00X C01L C01I 125.2(12) . . ?
C01I C01L S02 122.1(12) . . ?
C026 C01M C01T 114.9(14) . . ?
C021 C01N C01H 120.8(14) . . ?
C01K C01O C01F 127.2(12) . . ?
C01V C01O C01F 109.4(15) . . ?
C01V C01O C01K 123.4(13) . . ?
N01Q C01P C01C 175(2) . . ?
C01U C01R C01W 113.9(13) . . ?
C028 C01S C00X 119.4(12) . . ?
C01M C01T C020 112.2(14) . . ?
C01R C01U C02G 111.7(17) . . ?
C01O C01V C01B 109.5(13) . . ?
C021 C01V C01B 131.0(15) . . ?
C021 C01V C01O 119.2(17) . . ?
C01A C01W C01R 113.0(12) . . ?
C02K C01X C02D 115.8(16) . . ?
C00P C01Z C02J 111.5(16) . . ?
C3 C01Z C00P 127(2) . . ?
C3 C01Z C02J 118(2) . . ?
C01T C020 C02P 113(2) . . ?
C01N C021 C01V 119.1(16) . . ?
C025 C023 C02I 105.5(19) . . ?
C02L C024 C02N 105(2) . . ?
C023 C025 C027 112(2) . . ?
C01M C026 C02E 113.0(14) . . ?
C02M C027 C025 108.5(19) . . ?
C01S C028 C029 114.9(14) . . ?
C028 C029 C02N 115.1(15) . . ?
C02B C02A C01Y 129(2) . . ?
C00K C02B C02K 108.1(17) . . ?
C02A C02B C00K 125.0(18) . . ?
C02A C02B C02K 119(2) . . ?
C02J C02C C02F 104(2) . . ?
C01X C02D C02H 112.7(15) . . ?
C02O C02F C02C 121.3(19) . . ?
C02P C02G C01U 124(4) . . ?
C02C C02J C01Z 102(2) . . ?
C01X C02K C02B 118.9(18) . . ?
C024 C02L C02M 102.9(19) . . ?
C027 C02M C02L 111(2) . . ?
C024 C02N C029 113(2) . . ?
C02G C02P C020 120(4) . . ?
C01Z C3 C022 130(2) . . ?
N016 C1 C01C 175.2(19) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.044
_oxdiff_exptl_absorpt_empirical_full_min 0.597
####################################################################### 
# 
# 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_mo_cl_2
_database_code_depnum_ccdc_archive 'CCDC 2016709'
loop_
_audit_author_name
_audit_author_address
'Xiaojun Li'
;institute of chemistry chinese academy of science
China
;
_audit_update_record             
;
2020-07-16 deposited with the CCDC.	2020-10-13 downloaded from the CCDC.
;
_audit_creation_date             2018-12-25
_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         '2(C34 H34 Cl N2 O2 S)'
_chemical_formula_sum            'C68 H68 Cl2 N4 O4 S2'
_chemical_formula_weight         1140.28
_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                   14.6444(12)
_cell_length_b                   15.9434(16)
_cell_length_c                   17.9860(11)
_cell_angle_alpha                106.356(7)
_cell_angle_beta                 113.691(7)
_cell_angle_gamma                95.799(8)
_cell_volume                     3578.6(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6013
_cell_measurement_temperature    149.99(10)
_cell_measurement_theta_max      70.6600
_cell_measurement_theta_min      3.0150
_shelx_estimated_absorpt_T_max   0.905
_shelx_estimated_absorpt_T_min   0.822
_exptl_absorpt_coefficient_mu    1.704
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.67349
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.44a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.058
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1204
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0615
_diffrn_reflns_av_unetI/netI     0.0672
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            31592
_diffrn_reflns_point_group_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        67.078
_diffrn_reflns_theta_max         67.078
_diffrn_reflns_theta_min         2.868
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -87.00 -49.00   0.50    3.93    --    0.00 -57.00-150.00   76
  2  ω    -30.00  10.00   0.50    3.93    --    0.00 -72.00 -60.00   80
  3  ω     -7.00  20.00   0.50    3.93    --    0.00  72.00 -90.00   54
  4  ω    -88.00  12.00   0.50    3.93    --    0.00 -57.00 120.00  200
  5  ω    -40.00  13.00   0.50    3.93    --    0.00 -57.00-150.00  106
  6  ω    -80.00 -40.00   0.50    3.93    --    0.00 -72.00 -60.00   80
  7  ω    -87.00 -34.00   0.50    3.93    --    0.00 -19.00   0.00  106
  8  ω      4.00  31.00   0.50    3.93    --    0.00  19.00  90.00   54
  9  ω   -102.00 -31.00   0.50   15.73    --  -98.80  72.00-150.00  142
 10  ω    -97.00 -70.00   0.50   15.73    --  -98.80  72.00-120.00   54
 11  ω   -112.00 -43.00   0.50   15.73    --  -98.80  72.00  90.00  138
 12  ω   -112.00 -41.00   0.50   15.73    --  -98.80  72.00  60.00  142
 13  ω    -94.00 -55.00   0.50   15.73    --  -98.80  72.00 -60.00   78
 14  ω   -112.00 -11.00   0.50   15.73    --  -98.80  48.00-138.00  202
 15  ω   -100.00 -22.00   0.50   15.73    --  -98.80  72.00 -90.00  156
 16  ω   -112.00 -22.00   0.50   15.73    --  -98.80  19.00  60.00  180
 17  ω    -89.00 -62.00   0.50   15.73    --  -98.80  72.00  30.00   54
 18  ω    -55.00 -13.00   0.50   15.73    --  -98.80  57.00 120.00   84
 19  ω    -85.00 -45.00   0.50   15.73    --  -98.80  72.00 -30.00   80
 20  ω   -113.00 -73.00   0.50   15.73    --  -98.80  72.00-180.00   80
 21  ω    -79.00 -10.00   0.50   15.73    --  -98.80  57.00 -90.00  138
 22  ω   -110.00 -35.00   0.50   15.73    --  -98.80  72.00   0.00  150
 23  ω   -106.00 -13.00   0.50   15.73    --  -98.80  19.00 150.00  186
 24  ω    -49.00 -23.00   0.50   15.73    --  -98.80  72.00 -60.00   52
 25  ω   -185.00 -15.00   0.50   15.73    --  -98.80   0.00 150.00  340
 26  ω   -104.00 -45.00   0.50   15.73    --  -98.80  72.00 136.09  118
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RCD3): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0046351000
_diffrn_orient_matrix_UB_12      0.0669093000
_diffrn_orient_matrix_UB_13      -0.0479800000
_diffrn_orient_matrix_UB_21      0.1173913000
_diffrn_orient_matrix_UB_22      0.0182223000
_diffrn_orient_matrix_UB_23      0.0331132000
_diffrn_orient_matrix_UB_31      -0.0151277000
_diffrn_orient_matrix_UB_32      -0.0772826000
_diffrn_orient_matrix_UB_33      -0.0812474000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Cu) X-ray DW Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6206
_reflns_number_total             12454
_reflns_odcompleteness_completeness 97.80
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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       'CrysAlisPro 1.171.39.44a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.44a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.44a (Rigaku OD, 2018)'
_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         1.619
_refine_diff_density_min         -0.751
_refine_diff_density_rms         0.165
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.275
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     722
_refine_ls_number_reflns         12454
_refine_ls_number_restraints     174
_refine_ls_R_factor_all          0.2605
_refine_ls_R_factor_gt           0.2023
_refine_ls_restrained_S_all      1.289
_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)+(0.3500P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.5001
_refine_ls_wR_factor_ref         0.5666
_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. Restrained distances
 C01F-C01G = C01G-C01P = C01P-C01T = C01T-C14 = C14-C021
 1.54 with sigma of 0.01
 C01D-C01L = C01L-C01U = C01U-C01X = C01X-C020 = C020-C022
 1.54 with sigma of 0.01
 C014-C01I = C01I-C01S = C01S-C15 = C15-C7 = C7-C1AA
 1.54 with sigma of 0.01
 C01B-C01H = C01H-C01W = C01W-C01Z = C01Z-C0AA = C0AA-C11
 1.54 with sigma of 0.01
 C01Z-C11
 2.45 with sigma of 0.01
3. Rigid bond restraints
 C01B, C01H, C01W, C01Z, C0AA, C11
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
Uanis(C01F) \\sim Ueq, Uanis(C01G) \\sim Ueq, Uanis(C01P) \\sim Ueq,
Uanis(C01T) \\sim Ueq, Uanis(C14) \\sim Ueq, Uanis(C021) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(C01D) \\sim Ueq, Uanis(C01L) \\sim Ueq, Uanis(C01U) \\sim Ueq,
Uanis(C01X) \\sim Ueq, Uanis(C020) \\sim Ueq, Uanis(C022) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(C014) \\sim Ueq, Uanis(C01I) \\sim Ueq, Uanis(C01S) \\sim Ueq, Uanis(C15)
\\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(C1AA) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(C01B) \\sim Ueq, Uanis(C01H) \\sim Ueq, Uanis(C01W) \\sim Ueq,
Uanis(C01Z) \\sim Ueq, Uanis(C0AA) \\sim Ueq, Uanis(C11) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
5.a Secondary CH2 refined with riding coordinates:
 C014(H01Q,H01R), C01B(H01T,H01U), C01D(H01A,H01B), C01F(H01C,H01D), C01G(H01E,
 H01F), C01H(H01V,H01W), C01I(H01X,H01Y), C01L(H01G,H01H), C01P(H01I,H01J),
 C01S(H01,H), C01T(H01K,H01L), C01U(H01M,H01N), C01W(H0AA,HA), C01X(H01O,H01P),
 C01Z(H1AA,HB), C020(H02A,H02B), C14(H14A,H14B), C15(H15A,H15B), C0AA(H0AB,
 H0AC), C7(H7A,H7B)
5.b Aromatic/amide H refined with riding coordinates:
 C00A(H00A), C00J(H00J), C00T(H00T), C00Z(H00Z), C010(H010), C013(H013),
 C015(H015), C019(H019), C01A(H01S), C01K(H01Z)
5.c Idealised Me refined as rotating group:
 C00X(H00B,H00C,H00D), C021(H02C,H02D,H02E), C022(H02F,H02G,H02H), C5(H5A,H5B,
 H5C), C11(H11A,H11B,H11C), C1AA(H1AB,H1AC,H1AD)
;
_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
S01 S 0.45333(19) 0.26605(15) 0.51264(11) 0.0865(8) Uani 1 1 d . . . . .
S02 S 0.30255(19) 0.50904(15) 0.75371(11) 0.0858(8) Uani 1 1 d . . . . .
Cl03 Cl 0.2517(4) 0.7979(3) 0.4872(3) 0.1705(18) Uani 1 1 d . . . . .
Cl04 Cl -0.0730(3) 0.4908(3) 0.19056(19) 0.1629(17) Uani 1 1 d . . . . .
O006 O 0.2068(5) 0.4556(5) 0.5817(4) 0.098(2) Uani 1 1 d . . . . .
O007 O 0.5585(8) -0.0699(5) 0.6338(4) 0.124(3) Uani 1 1 d . . . . .
O008 O 0.3905(6) 0.3960(5) 0.4511(4) 0.107(2) Uani 1 1 d . . . . .
C009 C 0.4442(7) 0.4897(6) 0.6019(5) 0.080(2) Uani 1 1 d . . . . .
C00A C 0.4705(7) 0.4278(7) 0.6426(5) 0.086(3) Uani 1 1 d . . . . .
H00A H 0.489368 0.451541 0.701666 0.104 Uiso 1 1 calc R . . . .
C00B C 0.4754(7) 0.3367(6) 0.6153(5) 0.084(3) Uani 1 1 d . . . . .
C00C C 0.4828(8) 0.1796(6) 0.5515(4) 0.086(3) Uani 1 1 d . . . . .
C00D C 0.1652(7) 0.5087(7) 0.5528(6) 0.081(2) Uani 1 1 d . . . . .
C00E C 0.5295(8) -0.0328(5) 0.5691(5) 0.086(3) Uani 1 1 d . . . . .
C00F C 0.4678(7) 0.4336(5) 0.9178(4) 0.073(2) Uani 1 1 d . . . . .
C00G C 0.2598(8) 0.6053(7) 0.7549(5) 0.099(3) Uani 1 1 d . . . . .
C00H C 0.5169(8) 0.0525(5) 0.5828(5) 0.089(3) Uani 1 1 d . . . . .
N00I N 0.6032(10) 0.5827(7) 0.8466(6) 0.130(4) Uani 1 1 d . . . . .
C00J C 0.5035(8) 0.2921(6) 0.6746(5) 0.090(3) Uani 1 1 d . . . . .
H00J H 0.515765 0.318356 0.732002 0.108 Uiso 1 1 calc R . . . .
C00K C 0.4332(7) 0.5133(6) 0.9264(5) 0.081(2) Uani 1 1 d . . . . .
C00L C 0.3601(7) 0.5445(7) 0.4893(6) 0.086(3) Uani 1 1 d . . . . .
C00M C 0.4671(8) 0.5808(6) 1.0100(4) 0.086(3) Uani 1 1 d . . . . .
C00N C 0.5116(8) 0.2032(6) 0.6396(5) 0.091(3) Uani 1 1 d . . . . .
C00O C 0.3880(7) 0.6139(7) 0.5684(7) 0.090(3) Uani 1 1 d . . . . .
C00P C 0.3975(7) 0.4676(7) 0.5057(5) 0.088(3) Uani 1 1 d . . . . .
C00Q C 0.4154(7) 0.6597(6) 1.0009(6) 0.081(2) Uiso 1 1 d . . . . .
C00R C 0.0629(8) 0.5668(7) 0.4484(6) 0.088(3) Uani 1 1 d . . . . .
C00S C 0.3679(7) 0.5454(5) 0.8633(4) 0.083(3) Uani 1 1 d . . . . .
C00T C 0.2783(10) 0.6338(10) 0.4113(9) 0.119(4) Uani 1 1 d . . . . .
H00T H 0.247709 0.643724 0.359186 0.143 Uiso 1 1 calc R . . . .
C00U C 0.4877(8) 0.0848(6) 0.5158(5) 0.086(3) Uani 1 1 d . . . . .
C00V C 0.5356(9) 0.1253(6) 0.6688(5) 0.105(3) Uani 1 1 d . . . . .
C00W C 0.1034(6) 0.4907(7) 0.4584(5) 0.082(2) Uani 1 1 d . . . . .
C00X C 0.3329(8) 0.3188(6) 0.7926(5) 0.095(3) Uani 1 1 d . . . . .
H00B H 0.302957 0.309980 0.731811 0.142 Uiso 1 1 calc GR . . . .
H00C H 0.293916 0.349836 0.818117 0.142 Uiso 1 1 calc GR . . . .
H00D H 0.332231 0.261414 0.799796 0.142 Uiso 1 1 calc GR . . . .
C00Y C -0.0013(9) 0.4964(9) 0.2954(6) 0.109(3) Uani 1 1 d . . . . .
C00Z C 0.1972(7) 0.6321(6) 0.6876(5) 0.083(2) Uani 1 1 d . . . . .
H00Z H 0.184187 0.687907 0.707311 0.099 Uiso 1 1 calc R . . . .
C010 C 0.3542(11) 0.6938(8) 0.5705(8) 0.115(4) Uani 1 1 d . . . . .
H010 H 0.367306 0.738858 0.621952 0.138 Uiso 1 1 calc R . . . .
C011 C 0.0556(11) 0.7068(8) 0.5474(7) 0.121(4) Uani 1 1 d . . . . .
C012 C 0.4401(8) 0.5811(6) 0.6377(6) 0.087(3) Uani 1 1 d . . . . .
C013 C 0.2950(9) 0.6661(7) 0.8450(6) 0.101(3) Uani 1 1 d . . . . .
H013 H 0.279389 0.721498 0.860787 0.121 Uiso 1 1 calc R . . . .
C014 C 0.4955(8) 0.7522(6) 1.0401(6) 0.095(3) Uani 1 1 d D U . . .
H01Q H 0.459579 0.798121 1.027266 0.114 Uiso 1 1 calc R . . . .
H01R H 0.531366 0.769275 1.102702 0.114 Uiso 1 1 calc R . . . .
C015 C 0.3025(9) 0.5560(10) 0.4123(8) 0.111(3) Uani 1 1 d . . . . .
H015 H 0.280219 0.508387 0.360194 0.133 Uiso 1 1 calc R . . . .
C016 C 0.5540(11) 0.6082(7) 0.7938(8) 0.112(4) Uani 1 1 d . . . . .
C017 C 0.1514(9) 0.5932(7) 0.5992(6) 0.095(3) Uani 1 1 d . . . . .
C018 C 0.3549(9) 0.6288(7) 0.9029(5) 0.101(3) Uani 1 1 d . . . . .
C019 C 0.0910(8) 0.4182(8) 0.3868(5) 0.097(3) Uani 1 1 d . . . . .
H019 H 0.119966 0.370082 0.394492 0.117 Uiso 1 1 calc R . . . .
C01A C 0.0053(9) 0.5662(8) 0.3646(6) 0.104(3) Uani 1 1 d . . . . .
H01S H -0.027840 0.611859 0.355753 0.124 Uiso 1 1 calc R . . . .
C01B C 0.3455(8) 0.6683(7) 1.0470(6) 0.104(3) Uani 1 1 d D U . . .
H01T H 0.388186 0.694308 1.109306 0.125 Uiso 1 1 calc R . . . .
H01U H 0.302972 0.708986 1.030121 0.125 Uiso 1 1 calc R . . . .
C01C C 0.2990(13) 0.6997(11) 0.4885(11) 0.131(4) Uani 1 1 d . . . . .
C01D C 0.4603(9) 0.0928(8) 0.7014(7) 0.109(3) Uani 1 1 d D U . . .
H01A H 0.474697 0.038598 0.713214 0.131 Uiso 1 1 calc R . . . .
H01B H 0.474332 0.138545 0.755946 0.131 Uiso 1 1 calc R . . . .
C01E C 0.0895(10) 0.6278(8) 0.5346(6) 0.112(4) Uani 1 1 d . . . . .
C01F C 0.6404(9) 0.1470(8) 0.7390(6) 0.113(3) Uani 1 1 d D U . . .
H01C H 0.651562 0.093740 0.753956 0.135 Uiso 1 1 calc R . . . .
H01D H 0.645353 0.193386 0.789668 0.135 Uiso 1 1 calc R . . . .
C01G C 0.7267(8) 0.1792(7) 0.7186(6) 0.112(3) Uani 1 1 d D U . . .
H01E H 0.719180 0.235451 0.708696 0.135 Uiso 1 1 calc R . . . .
H01F H 0.718165 0.135312 0.664931 0.135 Uiso 1 1 calc R . . . .
C01H C 0.2761(9) 0.5773(7) 1.0249(8) 0.123(3) Uani 1 1 d D U . . .
H01V H 0.233213 0.552048 0.962580 0.147 Uiso 1 1 calc R . . . .
H01W H 0.319091 0.536557 1.040551 0.147 Uiso 1 1 calc R . . . .
C01I C 0.5739(9) 0.7483(7) 1.0038(7) 0.117(4) Uani 1 1 d D U . . .
H01X H 0.537638 0.736633 0.942046 0.140 Uiso 1 1 calc R . . . .
H01Y H 0.603109 0.697390 1.010796 0.140 Uiso 1 1 calc R . . . .
C01J C 0.4974(12) 0.6366(7) 0.7253(7) 0.118(4) Uani 1 1 d . . . . .
C01K C 0.0345(10) 0.4194(10) 0.3042(7) 0.118(4) Uani 1 1 d . . . . .
H01Z H 0.020528 0.370108 0.255345 0.142 Uiso 1 1 calc R . . . .
C01L C 0.3460(9) 0.0729(9) 0.6397(8) 0.122(4) Uani 1 1 d D U . . .
H01G H 0.329012 0.022420 0.587354 0.147 Uiso 1 1 calc R . . . .
H01H H 0.331366 0.124863 0.623486 0.147 Uiso 1 1 calc R . . . .
C01M C 0.4857(18) 0.7263(9) 0.7559(7) 0.180(8) Uani 1 1 d . . . . .
N01N N 0.4691(18) 0.7939(8) 0.7802(9) 0.214(9) Uani 1 1 d . . . . .
C01O C -0.0019(14) 0.7357(10) 0.4789(10) 0.144(5) Uani 1 1 d . . . . .
C01P C 0.8364(9) 0.1940(10) 0.7889(9) 0.145(5) Uani 1 1 d D U . . .
H01I H 0.842104 0.231830 0.844072 0.175 Uiso 1 1 calc R . . . .
H01J H 0.846667 0.136169 0.793537 0.175 Uiso 1 1 calc R . . . .
N01Q N -0.0508(12) 0.7634(11) 0.4263(9) 0.174(6) Uani 1 1 d . . . . .
C01S C 0.6629(10) 0.8330(8) 1.0451(9) 0.132(4) Uani 1 1 d D U . . .
H01 H 0.631887 0.883386 1.039822 0.158 Uiso 1 1 calc R . . . .
H H 0.698190 0.843139 1.106645 0.158 Uiso 1 1 calc R . . . .
C01T C 0.9231(11) 0.2371(12) 0.7743(12) 0.164(6) Uani 1 1 d D U . . .
H01K H 0.920103 0.298759 0.778695 0.197 Uiso 1 1 calc R . . . .
H01L H 0.913002 0.204449 0.716119 0.197 Uiso 1 1 calc R . . . .
C01U C 0.2794(12) 0.0505(12) 0.6823(10) 0.153(5) Uani 1 1 d D U . . .
H01M H 0.302246 0.098851 0.737388 0.184 Uiso 1 1 calc R . . . .
H01N H 0.291759 -0.003894 0.694590 0.184 Uiso 1 1 calc R . . . .
N01V N 0.104(2) 0.8191(11) 0.6994(9) 0.272(14) Uani 1 1 d . . . . .
C01W C 0.2066(13) 0.5815(11) 1.0700(11) 0.164(5) Uani 1 1 d D U . . .
H0AA H 0.156996 0.615445 1.048362 0.197 Uiso 1 1 calc R . . . .
HA H 0.248173 0.613697 1.131771 0.197 Uiso 1 1 calc R . . . .
C01X C 0.1629(12) 0.0365(14) 0.6296(12) 0.178(7) Uani 1 1 d D U . . .
H01O H 0.149129 0.084248 0.606227 0.213 Uiso 1 1 calc R . . . .
H01P H 0.134851 -0.020680 0.581526 0.213 Uiso 1 1 calc R . . . .
C01Y C 0.0800(15) 0.7691(12) 0.6328(12) 0.159(6) Uani 1 1 d . . . . .
C01Z C 0.1484(19) 0.4878(13) 1.0558(15) 0.221(8) Uani 1 1 d D U . . .
H1AA H 0.076929 0.475285 1.013986 0.266 Uiso 1 1 calc R . . . .
HB H 0.178638 0.441755 1.033342 0.266 Uiso 1 1 calc R . . . .
C020 C 0.1131(18) 0.0373(16) 0.6901(15) 0.203(8) Uani 1 1 d D U . . .
H02A H 0.130544 -0.006563 0.718232 0.244 Uiso 1 1 calc R . . . .
H02B H 0.131861 0.096528 0.733724 0.244 Uiso 1 1 calc R . . . .
C021 C 1.1145(19) 0.2900(18) 0.8299(19) 0.245(11) Uani 1 1 d D U . . .
H02C H 1.123781 0.252421 0.782702 0.368 Uiso 1 1 calc GR . . . .
H02D H 1.177710 0.308528 0.882456 0.368 Uiso 1 1 calc GR . . . .
H02E H 1.094793 0.342163 0.817962 0.368 Uiso 1 1 calc GR . . . .
C022 C -0.001(2) 0.011(2) 0.6241(19) 0.294(16) Uani 1 1 d D U . . .
H02F H -0.026151 0.064066 0.625234 0.441 Uiso 1 1 calc GR . . . .
H02G H -0.039071 -0.028539 0.638756 0.441 Uiso 1 1 calc GR . . . .
H02H H -0.007733 -0.019560 0.567108 0.441 Uiso 1 1 calc GR . . . .
O10 O 0.4373(5) 0.3718(4) 0.8345(3) 0.0894(19) Uani 1 1 d . . . . .
C14 C 1.0302(14) 0.2370(16) 0.8406(14) 0.200(8) Uani 1 1 d D U . . .
H14A H 1.037979 0.263987 0.899007 0.241 Uiso 1 1 calc R . . . .
H14B H 1.036621 0.175401 0.831874 0.241 Uiso 1 1 calc R . . . .
C15 C 0.7459(13) 0.8398(13) 1.0139(13) 0.178(7) Uani 1 1 d D U . . .
H15A H 0.768145 0.784027 1.008527 0.214 Uiso 1 1 calc R . . . .
H15B H 0.713164 0.842088 0.956000 0.214 Uiso 1 1 calc R . . . .
C5 C 0.6493(16) -0.0881(13) 0.6694(10) 0.184(8) Uani 1 1 d . . . . .
H5A H 0.648696 -0.145774 0.633435 0.275 Uiso 1 1 calc GR . . . .
H5B H 0.663164 -0.089268 0.725918 0.275 Uiso 1 1 calc GR . . . .
H5C H 0.701842 -0.042475 0.674484 0.275 Uiso 1 1 calc GR . . . .
C11 C 0.104(3) 0.389(2) 1.124(2) 0.362(18) Uani 1 1 d D U . . .
H11A H 0.030610 0.378411 1.092379 0.543 Uiso 1 1 calc GR . . . .
H11B H 0.120582 0.378524 1.177520 0.543 Uiso 1 1 calc GR . . . .
H11C H 0.128177 0.348085 1.089804 0.543 Uiso 1 1 calc GR . . . .
C0AA C 0.156(3) 0.4870(19) 1.1434(15) 0.286(11) Uani 1 1 d D U . . .
H0AB H 0.119432 0.528473 1.163719 0.344 Uiso 1 1 calc R . . . .
H0AC H 0.226652 0.503499 1.186921 0.344 Uiso 1 1 calc R . . . .
C7 C 0.8429(18) 0.9177(18) 1.0672(19) 0.272(13) Uani 1 1 d D U . . .
H7A H 0.876149 0.917870 1.126052 0.326 Uiso 1 1 calc R . . . .
H7B H 0.822953 0.974319 1.069944 0.326 Uiso 1 1 calc R . . . .
C1AA C 0.920(3) 0.911(2) 1.029(2) 0.290(15) Uani 1 1 d D U . . .
H1AB H 0.961063 0.871151 1.047592 0.436 Uiso 1 1 calc GR . . . .
H1AC H 0.964012 0.970170 1.049000 0.436 Uiso 1 1 calc GR . . . .
H1AD H 0.883505 0.889206 0.966857 0.436 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
S01 C00B 1.749(7) . ?
S01 C00C 1.730(10) . ?
S02 C00G 1.713(11) . ?
S02 C00S 1.693(7) . ?
Cl03 C01C 1.777(14) . ?
Cl04 C00Y 1.721(10) . ?
O006 C00D 1.206(11) . ?
O007 C00E 1.387(11) . ?
O007 C5 1.327(19) . ?
O008 C00P 1.242(11) . ?
C009 C00A 1.385(13) . ?
C009 C00P 1.497(12) . ?
C009 C012 1.435(12) . ?
C00A C00B 1.414(12) . ?
C00B C00J 1.395(13) . ?
C00C C00N 1.386(9) . ?
C00C C00U 1.489(12) . ?
C00D C00W 1.491(11) . ?
C00D C017 1.453(14) . ?
C00E C00H 1.357(12) . ?
C00E C00U 1.422(10) 2_656 ?
C00F C00K 1.407(12) . ?
C00F C00M 1.365(11) 2_667 ?
C00F O10 1.399(8) . ?
C00G C00Z 1.401(12) . ?
C00G C013 1.475(12) . ?
C00H C00U 1.370(12) . ?
C00H C00V 1.549(8) . ?
N00I C016 1.146(14) . ?
C00J C00N 1.419(12) . ?
C00K C00M 1.431(9) . ?
C00K C00S 1.420(11) . ?
C00L C00O 1.404(14) . ?
C00L C00P 1.450(14) . ?
C00L C015 1.376(15) . ?
C00M C00Q 1.546(12) . ?
C00N C00V 1.500(13) . ?
C00O C010 1.408(15) . ?
C00O C012 1.448(14) . ?
C00Q C014 1.565(13) . ?
C00Q C018 1.518(12) . ?
C00Q C01B 1.549(13) . ?
C00R C00W 1.429(14) . ?
C00R C01A 1.397(12) . ?
C00R C01E 1.446(13) . ?
C00S C018 1.392(13) . ?
C00T C015 1.328(18) . ?
C00T C01C 1.38(2) . ?
C00V C01D 1.549(15) . ?
C00V C01F 1.469(15) . ?
C00W C019 1.399(13) . ?
C00X O10 1.440(12) . ?
C00Y C01A 1.378(16) . ?
C00Y C01K 1.408(18) . ?
C00Z C017 1.367(12) . ?
C010 C01C 1.405(18) . ?
C011 C01E 1.393(16) . ?
C011 C01O 1.416(17) . ?
C011 C01Y 1.45(2) . ?
C012 C01J 1.404(14) . ?
C013 C018 1.387(13) . ?
C014 C01I 1.530(9) . ?
C016 C01J 1.407(18) . ?
C017 C01E 1.445(14) . ?
C019 C01K 1.388(14) . ?
C01B C01H 1.532(9) . ?
C01D C01L 1.529(9) . ?
C01F C01G 1.532(9) . ?
C01G C01P 1.536(9) . ?
C01H C01W 1.532(9) . ?
C01I C01S 1.542(9) . ?
C01J C01M 1.435(18) . ?
C01L C01U 1.531(9) . ?
C01M N01N 1.133(17) . ?
C01O N01Q 1.166(16) . ?
C01P C01T 1.533(9) . ?
C01S C15 1.536(9) . ?
C01T C14 1.543(10) . ?
C01U C01X 1.537(10) . ?
N01V C01Y 1.123(19) . ?
C01W C01Z 1.542(10) . ?
C01X C020 1.533(10) . ?
C01Z C0AA 1.540(10) . ?
C020 C022 1.531(10) . ?
C021 C14 1.532(10) . ?
C15 C7 1.536(10) . ?
C11 C0AA 1.546(10) . ?
C7 C1AA 1.539(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
C00C S01 C00B 90.8(4) . . ?
C00S S02 C00G 92.9(4) . . ?
C5 O007 C00E 124.5(13) . . ?
C00A C009 C00P 124.5(7) . . ?
C00A C009 C012 129.2(8) . . ?
C012 C009 C00P 105.7(9) . . ?
C009 C00A C00B 134.9(7) . . ?
C00A C00B S01 129.1(7) . . ?
C00J C00B S01 110.8(6) . . ?
C00J C00B C00A 120.1(7) . . ?
C00N C00C S01 113.7(7) . . ?
C00N C00C C00U 109.4(8) . . ?
C00U C00C S01 136.9(5) . . ?
O006 C00D C00W 124.1(9) . . ?
O006 C00D C017 128.5(8) . . ?
C017 C00D C00W 106.8(8) . . ?
O007 C00E C00U 119.7(7) . 2_656 ?
C00H C00E O007 123.1(7) . . ?
C00H C00E C00U 117.2(8) . 2_656 ?
C00M C00F C00K 119.9(6) 2_667 . ?
C00M C00F O10 121.2(7) 2_667 . ?
O10 C00F C00K 118.8(7) . . ?
C00Z C00G S02 131.7(7) . . ?
C00Z C00G C013 117.9(9) . . ?
C013 C00G S02 110.3(6) . . ?
C00E C00H C00U 120.0(7) . . ?
C00E C00H C00V 128.4(8) . . ?
C00U C00H C00V 111.5(7) . . ?
C00B C00J C00N 114.0(7) . . ?
C00F C00K C00M 120.8(8) . . ?
C00F C00K C00S 131.4(6) . . ?
C00S C00K C00M 107.8(7) . . ?
C00O C00L C00P 109.7(8) . . ?
C015 C00L C00O 119.6(11) . . ?
C015 C00L C00P 130.6(10) . . ?
C00F C00M C00K 119.3(8) 2_667 . ?
C00F C00M C00Q 130.6(7) 2_667 . ?
C00K C00M C00Q 110.0(7) . . ?
C00C C00N C00J 110.7(8) . . ?
C00C C00N C00V 110.8(7) . . ?
C00J C00N C00V 138.3(7) . . ?
C00L C00O C010 121.0(10) . . ?
C00L C00O C012 107.9(8) . . ?
C010 C00O C012 130.6(10) . . ?
O008 C00P C009 126.1(9) . . ?
O008 C00P C00L 127.1(8) . . ?
C00L C00P C009 106.7(8) . . ?
C00M C00Q C014 112.4(8) . . ?
C00M C00Q C01B 110.8(8) . . ?
C018 C00Q C00M 100.4(7) . . ?
C018 C00Q C014 112.4(8) . . ?
C018 C00Q C01B 112.8(8) . . ?
C01B C00Q C014 108.0(7) . . ?
C00W C00R C01E 106.8(8) . . ?
C01A C00R C00W 118.7(9) . . ?
C01A C00R C01E 134.4(10) . . ?
C00K C00S S02 136.8(6) . . ?
C018 C00S S02 112.3(6) . . ?
C018 C00S C00K 110.9(6) . . ?
C015 C00T C01C 119.1(12) . . ?
C00E C00U C00C 130.1(8) 2_656 . ?
C00H C00U C00C 107.1(6) . . ?
C00H C00U C00E 122.8(8) . 2_656 ?
C00H C00V C01D 109.6(8) . . ?
C00N C00V C00H 101.1(6) . . ?
C00N C00V C01D 112.1(9) . . ?
C01F C00V C00H 114.0(9) . . ?
C01F C00V C00N 112.4(9) . . ?
C01F C00V C01D 107.6(8) . . ?
C00R C00W C00D 108.7(8) . . ?
C019 C00W C00D 129.4(9) . . ?
C019 C00W C00R 121.7(8) . . ?
C01A C00Y Cl04 120.6(9) . . ?
C01A C00Y C01K 122.9(9) . . ?
C01K C00Y Cl04 115.6(9) . . ?
C017 C00Z C00G 133.3(10) . . ?
C01C C010 C00O 114.5(11) . . ?
C01E C011 C01O 123.4(10) . . ?
C01E C011 C01Y 122.9(10) . . ?
C01O C011 C01Y 113.6(11) . . ?
C009 C012 C00O 109.8(8) . . ?
C01J C012 C009 124.8(10) . . ?
C01J C012 C00O 123.9(9) . . ?
C018 C013 C00G 110.3(8) . . ?
C01I C014 C00Q 112.0(8) . . ?
C00T C015 C00L 121.1(13) . . ?
N00I C016 C01J 175.7(14) . . ?
C00Z C017 C00D 123.7(9) . . ?
C00Z C017 C01E 129.2(10) . . ?
C01E C017 C00D 107.0(8) . . ?
C00S C018 C00Q 110.9(8) . . ?
C013 C018 C00Q 134.9(8) . . ?
C013 C018 C00S 114.1(7) . . ?
C01K C019 C00W 118.7(11) . . ?
C00Y C01A C00R 118.5(10) . . ?
C01H C01B C00Q 112.4(7) . . ?
C00T C01C Cl03 119.6(11) . . ?
C00T C01C C010 123.9(12) . . ?
C010 C01C Cl03 116.4(12) . . ?
C01L C01D C00V 115.8(9) . . ?
C011 C01E C00R 121.3(10) . . ?
C011 C01E C017 128.3(9) . . ?
C017 C01E C00R 110.4(10) . . ?
C00V C01F C01G 115.5(9) . . ?
C01F C01G C01P 115.4(11) . . ?
C01W C01H C01B 114.6(9) . . ?
C014 C01I C01S 116.1(10) . . ?
C012 C01J C016 125.7(10) . . ?
C012 C01J C01M 120.9(11) . . ?
C016 C01J C01M 112.2(10) . . ?
C019 C01K C00Y 118.9(11) . . ?
C01D C01L C01U 111.1(10) . . ?
N01N C01M C01J 174(3) . . ?
N01Q C01O C011 175.6(16) . . ?
C01T C01P C01G 115.8(12) . . ?
C15 C01S C01I 122.0(12) . . ?
C01P C01T C14 112.2(14) . . ?
C01L C01U C01X 116.2(13) . . ?
C01H C01W C01Z 113.2(13) . . ?
C020 C01X C01U 108.2(15) . . ?
N01V C01Y C011 176(3) . . ?
C0AA C01Z C01W 108.5(18) . . ?
C022 C020 C01X 100(2) . . ?
C00F O10 C00X 114.4(7) . . ?
C021 C14 C01T 110.2(18) . . ?
C7 C15 C01S 119.8(17) . . ?
C01Z C0AA C11 104.5(9) . . ?
C15 C7 C1AA 113(2) . . ?

_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 -0.675 0.000 0.000 817.6 143.2 ?


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.704
_oxdiff_exptl_absorpt_empirical_full_min 0.401
