# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry A.
# This journal is © The Royal Society of Chemistry 2022

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

data_lrc-ic-2cl-i
_database_code_depnum_ccdc_archive 'CCDC 2129814'
loop_
_audit_author_name
_audit_author_address
'Ruochuan Liao'
;Chinese Academy of Science
China
;
_audit_update_record             
;
2021-12-20 deposited with the CCDC.	2022-10-10 downloaded from the CCDC.
;
_audit_creation_date             2021-11-23
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C12 H4 Cl2 N2 O'
_chemical_formula_sum            'C12 H4 Cl2 N2 O'
_chemical_formula_weight         263.07
_chemical_melting_point          ?
_chemical_oxdiff_formula         'c h n o Cl'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   6.23030(10)
_cell_length_b                   10.92950(10)
_cell_length_c                   15.8006(2)
_cell_angle_alpha                90
_cell_angle_beta                 93.4430(10)
_cell_angle_gamma                90
_cell_volume                     1073.98(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10967
_cell_measurement_temperature    100.01(16)
_cell_measurement_theta_max      76.1550
_cell_measurement_theta_min      2.7900
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.293
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.39174
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.112a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.627
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             528
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0255
_diffrn_reflns_av_unetI/netI     0.0146
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            11696
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.487
_diffrn_reflns_theta_min         4.923
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(16)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     25.00 116.00   0.50    0.05    --   47.26  77.00  90.00  182
  2  ω     91.00 151.00   0.50    0.05    --  106.05 109.00 100.00  120
  3  ω     97.00 161.00   0.50    0.05    --  106.05 125.00  60.00  128
  4  ω     94.00 132.00   0.50    0.05    --  106.05  45.00-150.00   76
  5  ω    148.00 174.00   0.50    0.05    --  106.05  45.00-150.00   52
  6  ω     -6.00  28.00   0.50    0.05    --  -47.26  19.00-120.00   68
  7  ω    -60.00 -32.00   0.50    0.05    -- -104.50  61.00   0.00   56
  8  ω    -79.00 -39.00   0.50    0.05    -- -104.50 125.00 120.00   80
  9  ω   -109.00 -72.00   0.50    0.05    -- -104.50 114.00 160.12   74
 10  ω    -39.00  25.00   0.50    0.05    --  -47.26  38.00   0.00  128
 11  ω    -77.00 -17.00   0.50    0.05    --  -47.26 125.00   0.00  120
 12  ω   -108.00 -78.00   0.50    0.05    -- -104.50 110.00 -94.85   60
 13  ω    -71.00 -33.00   0.50    0.05    -- -104.50 110.00 -94.85   76
 14  ω    -72.00 -47.00   0.50    0.05    -- -104.50 139.00-160.25   50
 15  ω   -122.00 -97.00   0.50    0.05    -- -104.50 139.00-160.25   50
 16  ω    -41.00  -1.00   0.50    0.05    --  -47.26 109.00 100.00   80
 17  ω   -104.00 -77.00   0.50    0.05    -- -104.50 109.00 100.00   54
 18  ω   -174.00 -92.00   0.50    0.05    -- -104.50 -30.00  30.00  164
 19  ω   -172.00-146.00   0.50    0.05    -- -104.50 -30.00   0.00   52
 20  ω   -142.00 -93.00   0.50    0.05    -- -104.50 -30.00   0.00   98
 21  ω   -173.00 -94.00   0.50    0.05    -- -104.50 -30.00 120.00  158
 22  ω   -160.00 -92.00   0.50    0.05    -- -104.50 -61.00  90.00  136
 23  ω   -137.00-111.00   0.50    0.05    -- -104.50-109.00   4.00   52
 24  ω   -113.00 -88.00   0.50    0.05    --  -47.26-125.00 150.00   50
 25  ω     33.00  73.00   0.50    0.05    --  106.05 -61.00-150.00   80
 26  ω     34.00  61.00   0.50    0.05    --  106.05 -61.00-120.00   54
 27  ω     34.00  75.00   0.50    0.05    --  106.05 -61.00-180.00   82
 28  ω     36.00 108.00   0.50    0.05    --  106.05 -77.00   0.00  144
 29  ω     39.00  73.00   0.50    0.05    --  106.05 -61.00  60.00   68
 30  ω     33.00  71.00   0.50    0.05    --  106.05 -61.00 150.00   76
 31  ω     59.00 104.00   0.50    0.05    --  106.05 -77.00 150.00   90
 32  ω     16.00  59.00   0.50    0.05    --   47.26 -57.00 150.00   86
 33  ω    -20.00   7.00   0.50    0.05    --   47.26 -57.00 150.00   54
 34  ω     34.00  83.00   0.50    0.05    --   47.26-109.00   4.00   98
 35  ω     70.00 104.00   0.50    0.05    --  106.05 -95.00 -90.00   68
 36  ω     54.00 107.00   0.50    0.05    --  106.05-109.00   4.00  106
 37  ω     67.00  93.00   0.50    0.05    --  106.05 -95.00   0.00   52
 38  ω     77.00 103.00   0.50    0.05    --  106.05 -95.00  30.00   52
 39  ω     44.00 101.00   0.50    0.05    --  106.05 -95.00 120.00  114
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0180506000
_diffrn_orient_matrix_UB_12      -0.1127992000
_diffrn_orient_matrix_UB_13      -0.0576107000
_diffrn_orient_matrix_UB_21      0.0393204000
_diffrn_orient_matrix_UB_22      0.0843787000
_diffrn_orient_matrix_UB_23      -0.0756153000
_diffrn_orient_matrix_UB_31      0.2439119000
_diffrn_orient_matrix_UB_32      -0.0052556000
_diffrn_orient_matrix_UB_33      0.0224160000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet R (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2197
_reflns_number_total             2210
_reflns_odcompleteness_completeness 99.95
_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 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.609
_refine_diff_density_min         -0.440
_refine_diff_density_rms         0.089
_refine_ls_extinction_coef       0.0078(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     171
_refine_ls_number_reflns         2210
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0325
_refine_ls_R_factor_gt           0.0324
_refine_ls_restrained_S_all      1.057
_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)+(0.0413P)²+1.0941P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0813
_refine_ls_wR_factor_ref         0.0814
_refine_special_details          ?
_olex2_refinement_description    
;
;
_atom_sites_solution_hydrogens   difmap
_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
Cl2 Cl 0.79136(6) 0.38264(3) 0.45535(2) 0.01727(14) Uani 1 1 d . . . . .
Cl1 Cl 0.36156(7) 0.24252(4) 0.41935(2) 0.02102(14) Uani 1 1 d . . . . .
O1 O 0.02509(19) 0.29442(12) 0.74063(8) 0.0195(3) Uani 1 1 d . . . . .
N2 N 1.0022(3) 0.61378(14) 0.72970(10) 0.0214(3) Uani 1 1 d . . . . .
N1 N 0.6712(3) 0.58833(15) 0.96062(10) 0.0245(3) Uani 1 1 d . . . . .
C10 C 0.6805(3) 0.52270(15) 0.80371(10) 0.0149(3) Uani 1 1 d . . . . .
C7 C 0.4217(3) 0.30254(15) 0.51869(10) 0.0155(3) Uani 1 1 d . . . . .
C8 C 0.6154(3) 0.36676(15) 0.53467(10) 0.0146(3) Uani 1 1 d . . . . .
C3 C 0.5314(3) 0.44726(15) 0.76540(10) 0.0143(3) Uani 1 1 d . . . . .
C4 C 0.5226(3) 0.40460(14) 0.67713(10) 0.0129(3) Uani 1 1 d . . . . .
C5 C 0.3315(3) 0.33939(15) 0.66019(10) 0.0148(3) Uani 1 1 d . . . . .
C11 C 0.6721(3) 0.55829(15) 0.89117(11) 0.0176(3) Uani 1 1 d . . . . .
C1 C 0.2047(3) 0.33612(15) 0.73657(10) 0.0158(3) Uani 1 1 d . . . . .
C9 C 0.6674(3) 0.41814(15) 0.61367(10) 0.0147(3) Uani 1 1 d . . . . .
C6 C 0.2774(3) 0.28822(15) 0.58163(10) 0.0158(3) Uani 1 1 d . . . . .
C12 C 0.8581(3) 0.57353(15) 0.76135(10) 0.0175(3) Uani 1 1 d . . . . .
C2 C 0.3411(3) 0.39683(16) 0.80816(10) 0.0161(3) Uani 1 1 d . . . . .
H9 H 0.794(3) 0.4606(19) 0.6207(13) 0.015(5) Uiso 1 1 d . . . . .
H2A H 0.387(3) 0.338(2) 0.8492(14) 0.019(5) Uiso 1 1 d . . . . .
H6 H 0.146(4) 0.244(2) 0.5723(14) 0.020(5) Uiso 1 1 d . . . . .
H2B H 0.267(4) 0.457(2) 0.8356(15) 0.028(6) Uiso 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
Cl2 C8 1.7227(17) . ?
Cl1 C7 1.7216(16) . ?
O1 C1 1.213(2) . ?
N2 C12 1.142(2) . ?
N1 C11 1.146(2) . ?
C10 C3 1.357(2) . ?
C10 C11 1.440(2) . ?
C10 C12 1.439(2) . ?
C7 C8 1.406(2) . ?
C7 C6 1.389(2) . ?
C8 C9 1.389(2) . ?
C3 C4 1.468(2) . ?
C3 C2 1.504(2) . ?
C4 C5 1.399(2) . ?
C4 C9 1.396(2) . ?
C5 C1 1.482(2) . ?
C5 C6 1.385(2) . ?
C1 C2 1.525(2) . ?
C9 H9 0.92(2) . ?
C6 H6 0.95(2) . ?
C2 H2A 0.95(2) . ?
C2 H2B 0.93(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
C3 C10 C11 121.94(16) . . ?
C3 C10 C12 123.51(15) . . ?
C12 C10 C11 114.54(14) . . ?
C8 C7 Cl1 119.42(13) . . ?
C6 C7 Cl1 119.69(13) . . ?
C6 C7 C8 120.88(15) . . ?
C7 C8 Cl2 119.78(12) . . ?
C9 C8 Cl2 119.27(13) . . ?
C9 C8 C7 120.95(15) . . ?
C10 C3 C4 127.02(16) . . ?
C10 C3 C2 124.00(15) . . ?
C4 C3 C2 108.95(14) . . ?
C5 C4 C3 109.05(14) . . ?
C9 C4 C3 131.25(15) . . ?
C9 C4 C5 119.70(15) . . ?
C4 C5 C1 110.21(14) . . ?
C6 C5 C4 122.39(15) . . ?
C6 C5 C1 127.40(15) . . ?
N1 C11 C10 177.97(19) . . ?
O1 C1 C5 126.19(15) . . ?
O1 C1 C2 126.78(15) . . ?
C5 C1 C2 107.03(13) . . ?
C8 C9 C4 118.46(15) . . ?
C8 C9 H9 117.8(13) . . ?
C4 C9 H9 123.7(13) . . ?
C7 C6 H6 122.2(13) . . ?
C5 C6 C7 117.61(15) . . ?
C5 C6 H6 120.2(13) . . ?
N2 C12 C10 178.22(18) . . ?
C3 C2 C1 104.21(13) . . ?
C3 C2 H2A 110.3(13) . . ?
C3 C2 H2B 112.3(15) . . ?
C1 C2 H2A 110.0(13) . . ?
C1 C2 H2B 112.5(14) . . ?
H2A C2 H2B 107.6(19) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cl2 C8 C9 C4 179.84(12) . . . . ?
Cl1 C7 C8 Cl2 -0.92(19) . . . . ?
Cl1 C7 C8 C9 178.92(12) . . . . ?
Cl1 C7 C6 C5 -179.20(12) . . . . ?
O1 C1 C2 C3 -171.88(16) . . . . ?
C10 C3 C4 C5 -173.54(16) . . . . ?
C10 C3 C4 C9 7.1(3) . . . . ?
C10 C3 C2 C1 171.02(15) . . . . ?
C7 C8 C9 C4 0.0(2) . . . . ?
C8 C7 C6 C5 0.0(2) . . . . ?
C3 C4 C5 C1 0.12(18) . . . . ?
C3 C4 C5 C6 179.68(15) . . . . ?
C3 C4 C9 C8 179.86(16) . . . . ?
C4 C3 C2 C1 -7.24(17) . . . . ?
C4 C5 C1 O1 174.33(16) . . . . ?
C4 C5 C1 C2 -4.73(18) . . . . ?
C4 C5 C6 C7 0.6(2) . . . . ?
C5 C4 C9 C8 0.6(2) . . . . ?
C5 C1 C2 C3 7.17(17) . . . . ?
C11 C10 C3 C4 179.99(15) . . . . ?
C11 C10 C3 C2 2.0(3) . . . . ?
C1 C5 C6 C7 -179.95(15) . . . . ?
C9 C4 C5 C1 179.54(14) . . . . ?
C9 C4 C5 C6 -0.9(2) . . . . ?
C6 C7 C8 Cl2 179.84(13) . . . . ?
C6 C7 C8 C9 -0.3(2) . . . . ?
C6 C5 C1 O1 -5.2(3) . . . . ?
C6 C5 C1 C2 175.74(16) . . . . ?
C12 C10 C3 C4 0.0(3) . . . . ?
C12 C10 C3 C2 -177.94(15) . . . . ?
C2 C3 C4 C5 4.66(18) . . . . ?
C2 C3 C4 C9 -174.68(16) . . . . ?

_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 7.747
_oxdiff_exptl_absorpt_empirical_full_min 0.599
####################################################################### 
# 
# 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 
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data_lrc-ic-2cl-m
_database_code_depnum_ccdc_archive 'CCDC 2129816'
loop_
_audit_author_name
_audit_author_address
'Ruochuan Liao'
;Chinese Academy of Science
China
;
_audit_update_record             
;
2021-12-20 deposited with the CCDC.	2022-10-10 downloaded from the CCDC.
;
_audit_creation_date             2021-11-23
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C12 H4 Cl2 N2 O)'
_chemical_formula_sum            'C24 H8 Cl4 N4 O2'
_chemical_formula_weight         526.14
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   6.63540(10)
_cell_length_b                   9.6114(2)
_cell_length_c                   35.5446(5)
_cell_angle_alpha                90
_cell_angle_beta                 91.5550(10)
_cell_angle_gamma                90
_cell_volume                     2266.04(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10393
_cell_measurement_temperature    100.01(16)
_cell_measurement_theta_max      76.5650
_cell_measurement_theta_min      2.4840
_shelx_estimated_absorpt_T_max   0.864
_shelx_estimated_absorpt_T_min   0.434
_exptl_absorpt_coefficient_mu    5.017
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.72654
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.112a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.542
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1056
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0222
_diffrn_reflns_av_unetI/netI     0.0218
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.948
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            14315
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.948
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.746
_diffrn_reflns_theta_min         2.487
_diffrn_ambient_temperature      100.01(10)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.948
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4202
_reflns_number_total             4540
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.312
_refine_diff_density_min         -0.226
_refine_diff_density_rms         0.049
_refine_ls_extinction_coef       0.00022(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     340
_refine_ls_number_reflns         4540
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0308
_refine_ls_R_factor_gt           0.0284
_refine_ls_restrained_S_all      1.027
_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)+(0.0379P)²+1.2809P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0748
_refine_ls_wR_factor_ref         0.0762
_refine_special_details          ?
_olex2_refinement_description    
;
;
_atom_sites_solution_hydrogens   difmap
_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
Cl2 Cl 0.50981(5) 0.81973(4) 0.27241(2) 0.02136(10) Uani 1 1 d . . . . .
Cl1 Cl -0.12752(5) 0.51526(4) 0.31179(2) 0.02317(10) Uani 1 1 d . . . . .
Cl3 Cl 0.37053(5) 0.29345(4) 0.30565(2) 0.02246(10) Uani 1 1 d . . . . .
Cl4 Cl 1.02565(6) -0.00756(4) 0.27582(2) 0.02405(10) Uani 1 1 d . . . . .
O1 O -0.07952(16) 0.47937(12) 0.39884(3) 0.0229(2) Uani 1 1 d . . . . .
O2 O 0.39248(16) 0.34413(12) 0.39138(3) 0.0241(2) Uani 1 1 d . . . . .
N2 N 0.8521(2) 0.82894(14) 0.40157(4) 0.0226(3) Uani 1 1 d . . . . .
N4 N 1.3292(2) 0.00044(14) 0.41331(4) 0.0263(3) Uani 1 1 d . . . . .
N1 N 0.5906(2) 0.66124(17) 0.50344(4) 0.0312(3) Uani 1 1 d . . . . .
C5 C 0.1623(2) 0.60463(15) 0.36210(4) 0.0155(3) Uani 1 1 d . . . . .
C17 C 0.6503(2) 0.21707(15) 0.35933(4) 0.0157(3) Uani 1 1 d . . . . .
N3 N 0.9760(2) 0.17559(16) 0.50638(4) 0.0318(3) Uani 1 1 d . . . . .
C19 C 0.7095(2) 0.14603(16) 0.29577(4) 0.0182(3) Uani 1 1 d . . . . .
C16 C 0.8305(2) 0.15284(15) 0.37129(4) 0.0162(3) Uani 1 1 d . . . . .
C4 C 0.3426(2) 0.67392(15) 0.37148(4) 0.0157(3) Uani 1 1 d . . . . .
C7 C 0.2031(2) 0.66470(16) 0.29712(4) 0.0178(3) Uani 1 1 d . . . . .
C8 C 0.3793(2) 0.73460(16) 0.30740(4) 0.0174(3) Uani 1 1 d . . . . .
C3 C 0.3857(2) 0.66056(15) 0.41209(4) 0.0162(3) Uani 1 1 d . . . . .
C13 C 0.5485(2) 0.27978(15) 0.39198(4) 0.0176(3) Uani 1 1 d . . . . .
C9 C 0.4533(2) 0.74151(16) 0.34412(4) 0.0175(3) Uani 1 1 d . . . . .
C15 C 0.8565(2) 0.16982(15) 0.41221(4) 0.0163(3) Uani 1 1 d . . . . .
C12 C 0.7181(2) 0.77328(16) 0.41492(4) 0.0189(3) Uani 1 1 d . . . . .
C1 C 0.0741(2) 0.54598(15) 0.39670(4) 0.0176(3) Uani 1 1 d . . . . .
C21 C 0.9519(2) 0.08368(16) 0.34589(4) 0.0184(3) Uani 1 1 d . . . . .
C20 C 0.8862(2) 0.08166(16) 0.30855(4) 0.0185(3) Uani 1 1 d . . . . .
C22 C 1.0096(2) 0.12667(15) 0.43530(4) 0.0182(3) Uani 1 1 d . . . . .
C2 C 0.2108(2) 0.58849(17) 0.42967(4) 0.0185(3) Uani 1 1 d . . . . .
C10 C 0.5520(2) 0.70285(16) 0.43150(4) 0.0187(3) Uani 1 1 d . . . . .
C6 C 0.0938(2) 0.60010(15) 0.32482(4) 0.0166(3) Uani 1 1 d . . . . .
C14 C 0.6765(2) 0.24493(16) 0.42679(4) 0.0176(3) Uani 1 1 d . . . . .
C24 C 1.1860(2) 0.05515(16) 0.42309(4) 0.0205(3) Uani 1 1 d . . . . .
C18 C 0.5913(2) 0.21411(15) 0.32142(4) 0.0168(3) Uani 1 1 d . . . . .
C23 C 0.9958(2) 0.15325(16) 0.47493(4) 0.0223(3) Uani 1 1 d . . . . .
C11 C 0.5721(2) 0.67946(17) 0.47159(4) 0.0223(3) Uani 1 1 d . . . . .
H7 H 0.160(3) 0.662(2) 0.2728(5) 0.022(5) Uiso 1 1 d . . . . .
H21 H 1.075(3) 0.0361(19) 0.3538(5) 0.022(4) Uiso 1 1 d . . . . .
H2A H 0.251(3) 0.506(2) 0.4447(5) 0.024(5) Uiso 1 1 d . . . . .
H19 H 0.672(3) 0.140(2) 0.2701(5) 0.023(5) Uiso 1 1 d . . . . .
H9 H 0.577(3) 0.791(2) 0.3502(5) 0.023(5) Uiso 1 1 d . . . . .
H14A H 0.712(3) 0.329(2) 0.4399(5) 0.023(5) Uiso 1 1 d . . . . .
H14B H 0.595(3) 0.185(2) 0.4433(5) 0.023(5) Uiso 1 1 d . . . . .
H2B H 0.138(3) 0.650(2) 0.4462(5) 0.025(5) Uiso 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
Cl2 C8 1.7391(14) . ?
Cl1 C6 1.7320(15) . ?
Cl3 C18 1.7310(15) . ?
Cl4 C20 1.7331(14) . ?
O1 C1 1.2080(19) . ?
O2 C13 1.2058(18) . ?
N2 C12 1.151(2) . ?
N4 C24 1.148(2) . ?
N1 C11 1.149(2) . ?
C5 C4 1.401(2) . ?
C5 C1 1.4872(19) . ?
C5 C6 1.390(2) . ?
C17 C16 1.402(2) . ?
C17 C13 1.4860(19) . ?
C17 C18 1.393(2) . ?
N3 C23 1.149(2) . ?
C19 C20 1.391(2) . ?
C19 C18 1.383(2) . ?
C19 H19 0.942(18) . ?
C16 C15 1.4692(19) . ?
C16 C21 1.395(2) . ?
C4 C3 1.4697(19) . ?
C4 C9 1.395(2) . ?
C7 C8 1.389(2) . ?
C7 C6 1.385(2) . ?
C7 H7 0.904(18) . ?
C8 C9 1.384(2) . ?
C3 C2 1.502(2) . ?
C3 C10 1.348(2) . ?
C13 C14 1.519(2) . ?
C9 H9 0.969(19) . ?
C15 C22 1.353(2) . ?
C15 C14 1.500(2) . ?
C12 C10 1.434(2) . ?
C1 C2 1.518(2) . ?
C21 C20 1.386(2) . ?
C21 H21 0.973(19) . ?
C22 C24 1.435(2) . ?
C22 C23 1.437(2) . ?
C2 H2A 0.99(2) . ?
C2 H2B 0.974(19) . ?
C10 C11 1.445(2) . ?
C14 H14A 0.961(19) . ?
C14 H14B 0.990(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
C4 C5 C1 109.63(12) . . ?
C6 C5 C4 119.77(13) . . ?
C6 C5 C1 130.60(13) . . ?
C16 C17 C13 110.11(12) . . ?
C18 C17 C16 119.95(13) . . ?
C18 C17 C13 129.94(13) . . ?
C20 C19 H19 119.4(11) . . ?
C18 C19 C20 118.90(13) . . ?
C18 C19 H19 121.7(11) . . ?
C17 C16 C15 109.12(12) . . ?
C21 C16 C17 121.10(13) . . ?
C21 C16 C15 129.76(13) . . ?
C5 C4 C3 109.54(12) . . ?
C9 C4 C5 121.18(13) . . ?
C9 C4 C3 129.28(13) . . ?
C8 C7 H7 120.4(12) . . ?
C6 C7 C8 118.87(13) . . ?
C6 C7 H7 120.7(12) . . ?
C7 C8 Cl2 118.12(11) . . ?
C9 C8 Cl2 118.77(11) . . ?
C9 C8 C7 123.10(13) . . ?
C4 C3 C2 108.46(12) . . ?
C10 C3 C4 127.69(14) . . ?
C10 C3 C2 123.85(13) . . ?
O2 C13 C17 127.03(13) . . ?
O2 C13 C14 126.03(13) . . ?
C17 C13 C14 106.93(12) . . ?
C4 C9 H9 122.2(11) . . ?
C8 C9 C4 117.07(13) . . ?
C8 C9 H9 120.7(11) . . ?
C16 C15 C14 108.80(12) . . ?
C22 C15 C16 129.21(14) . . ?
C22 C15 C14 121.98(13) . . ?
N2 C12 C10 179.53(18) . . ?
O1 C1 C5 127.21(13) . . ?
O1 C1 C2 125.56(13) . . ?
C5 C1 C2 107.21(12) . . ?
C16 C21 H21 122.2(11) . . ?
C20 C21 C16 117.04(13) . . ?
C20 C21 H21 120.7(11) . . ?
C19 C20 Cl4 117.49(11) . . ?
C21 C20 Cl4 119.34(11) . . ?
C21 C20 C19 123.16(13) . . ?
C15 C22 C24 124.63(14) . . ?
C15 C22 C23 118.24(14) . . ?
C24 C22 C23 117.13(13) . . ?
C3 C2 C1 104.79(12) . . ?
C3 C2 H2A 113.3(11) . . ?
C3 C2 H2B 111.7(11) . . ?
C1 C2 H2A 110.5(11) . . ?
C1 C2 H2B 109.6(11) . . ?
H2A C2 H2B 107.0(15) . . ?
C3 C10 C12 124.03(14) . . ?
C3 C10 C11 120.68(14) . . ?
C12 C10 C11 115.28(13) . . ?
C5 C6 Cl1 121.51(11) . . ?
C7 C6 Cl1 118.50(11) . . ?
C7 C6 C5 119.99(13) . . ?
C13 C14 H14A 109.3(11) . . ?
C13 C14 H14B 108.0(10) . . ?
C15 C14 C13 104.91(12) . . ?
C15 C14 H14A 112.8(11) . . ?
C15 C14 H14B 112.2(11) . . ?
H14A C14 H14B 109.5(15) . . ?
N4 C24 C22 178.60(17) . . ?
C17 C18 Cl3 121.15(11) . . ?
C19 C18 Cl3 119.01(11) . . ?
C19 C18 C17 119.84(13) . . ?
N3 C23 C22 177.03(17) . . ?
N1 C11 C10 179.17(17) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cl2 C8 C9 C4 178.92(11) . . . . ?
O1 C1 C2 C3 176.46(14) . . . . ?
O2 C13 C14 C15 -177.70(15) . . . . ?
C5 C4 C3 C2 -5.19(16) . . . . ?
C5 C4 C3 C10 174.25(15) . . . . ?
C5 C4 C9 C8 -1.2(2) . . . . ?
C5 C1 C2 C3 -4.97(15) . . . . ?
C17 C16 C15 C22 -178.77(15) . . . . ?
C17 C16 C15 C14 2.26(16) . . . . ?
C17 C16 C21 C20 0.0(2) . . . . ?
C17 C13 C14 C15 3.46(15) . . . . ?
C16 C17 C13 O2 178.93(15) . . . . ?
C16 C17 C13 C14 -2.26(16) . . . . ?
C16 C17 C18 Cl3 -179.53(11) . . . . ?
C16 C17 C18 C19 0.9(2) . . . . ?
C16 C15 C22 C24 1.5(3) . . . . ?
C16 C15 C22 C23 -178.22(14) . . . . ?
C16 C15 C14 C13 -3.51(15) . . . . ?
C16 C21 C20 Cl4 -177.83(11) . . . . ?
C16 C21 C20 C19 0.9(2) . . . . ?
C4 C5 C1 O1 -179.44(14) . . . . ?
C4 C5 C1 C2 2.02(16) . . . . ?
C4 C5 C6 Cl1 179.78(11) . . . . ?
C4 C5 C6 C7 -0.4(2) . . . . ?
C4 C3 C2 C1 6.16(15) . . . . ?
C4 C3 C10 C12 1.5(2) . . . . ?
C4 C3 C10 C11 -178.93(14) . . . . ?
C7 C8 C9 C4 0.1(2) . . . . ?
C8 C7 C6 Cl1 179.12(11) . . . . ?
C8 C7 C6 C5 -0.7(2) . . . . ?
C3 C4 C9 C8 178.36(14) . . . . ?
C13 C17 C16 C15 0.03(16) . . . . ?
C13 C17 C16 C21 178.64(13) . . . . ?
C13 C17 C18 Cl3 1.0(2) . . . . ?
C13 C17 C18 C19 -178.54(14) . . . . ?
C9 C4 C3 C2 175.17(15) . . . . ?
C9 C4 C3 C10 -5.4(3) . . . . ?
C15 C16 C21 C20 178.33(14) . . . . ?
C1 C5 C4 C3 1.93(16) . . . . ?
C1 C5 C4 C9 -178.40(13) . . . . ?
C1 C5 C6 Cl1 -0.5(2) . . . . ?
C1 C5 C6 C7 179.36(14) . . . . ?
C21 C16 C15 C22 2.8(3) . . . . ?
C21 C16 C15 C14 -176.19(15) . . . . ?
C20 C19 C18 Cl3 -179.62(11) . . . . ?
C20 C19 C18 C17 0.0(2) . . . . ?
C22 C15 C14 C13 177.42(13) . . . . ?
C2 C3 C10 C12 -179.17(14) . . . . ?
C2 C3 C10 C11 0.4(2) . . . . ?
C10 C3 C2 C1 -173.31(14) . . . . ?
C6 C5 C4 C3 -178.26(13) . . . . ?
C6 C5 C4 C9 1.4(2) . . . . ?
C6 C5 C1 O1 0.8(3) . . . . ?
C6 C5 C1 C2 -177.76(15) . . . . ?
C6 C7 C8 Cl2 -177.96(11) . . . . ?
C6 C7 C8 C9 0.9(2) . . . . ?
C14 C15 C22 C24 -179.65(14) . . . . ?
C14 C15 C22 C23 0.6(2) . . . . ?
C18 C17 C16 C15 -179.52(13) . . . . ?
C18 C17 C16 C21 -0.9(2) . . . . ?
C18 C17 C13 O2 -1.6(3) . . . . ?
C18 C17 C13 C14 177.23(15) . . . . ?
C18 C19 C20 Cl4 177.85(11) . . . . ?
C18 C19 C20 C21 -0.9(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 0.000 0.500 0.000 31.2 0.0 ?
2 0.000 0.500 0.500 25.1 0.2 ?
3 0.500 0.000 1.000 25.1 0.2 ?
4 0.500 0.000 0.500 31.2 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ic-1_auto
_database_code_depnum_ccdc_archive 'CCDC 2129815'
loop_
_audit_author_name
_audit_author_address
'Ruochuan Liao'
;Chinese Academy of Science
China
;
_audit_update_record             
;
2021-12-20 deposited with the CCDC.	2022-10-10 downloaded from the CCDC.
;
_audit_creation_date             2021-11-23
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C12 H4 Cl2 N2 O'
_chemical_formula_sum            'C12 H4 Cl2 N2 O'
_chemical_formula_weight         263.07
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O N Cl'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3281 0.5435 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   9.7923(3)
_cell_length_b                   6.8884(2)
_cell_length_c                   16.7454(5)
_cell_angle_alpha                90
_cell_angle_beta                 94.518(3)
_cell_angle_gamma                90
_cell_volume                     1126.02(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8804
_cell_measurement_temperature    298
_cell_measurement_theta_max      60.6880
_cell_measurement_theta_min      4.4000
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.348
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.72448
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.552
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             528
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.16
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0294
_diffrn_reflns_av_unetI/netI     0.0187
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            14841
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        53.543
_diffrn_reflns_theta_max         60.671
_diffrn_reflns_theta_min         4.402
_diffrn_ambient_temperature      298
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      3.00  33.00   0.50    0.05    --   73.53 -77.00   0.00   60
  2  ω     47.00  96.00   0.50    0.05    --   73.53 -77.00   0.00   98
  3  ω     26.00  90.00   0.50    0.05    --   73.53 -57.00 -30.00  128
  4  ω      9.00  70.00   0.50    0.05    --   73.53 -38.00   0.00  122
  5  ω     -2.00  89.00   0.50    0.05    --   73.53 -19.00  90.00  182
  6  ω     60.00 113.00   0.50    0.05    --   73.53  38.00  30.00  106
  7  ω     91.00 131.00   0.50    0.05    --   73.53 101.00  49.00   80
  8  ω     -8.00  69.00   0.50    0.05    --   -0.62  19.00 150.00  154
  9  ω     20.00 111.00   0.50    0.05    --   73.53-125.00 -60.00  182
 10  ω     26.00 106.00   0.50    0.05    --   73.53-101.00 -55.00  160
 11  ω     11.00  37.00   0.50    0.05    --   -0.62  38.00-180.00   52
 12  ω   -144.00 -70.00   0.50    0.05    --  -74.78 -57.00 150.00  148
 13  ω   -109.00 -65.00   0.50    0.05    --  -74.78 -57.00  90.00   88
 14  ω   -141.00-115.00   0.50    0.05    --  -74.78 -57.00  90.00   52
 15  ω    -84.00 -43.00   0.50    0.05    --  -74.78 101.00  49.00   82
 16  ω   -111.00 -20.00   0.50    0.05    --  -74.78 125.00-180.00  182
 17  ω    -70.00  10.00   0.50    0.05    --   -0.62 -57.00   0.00  160
 18  ω   -148.00-109.00   0.50    0.05    --  -74.78-101.00 -55.00   78
 19  ω   -136.00-111.00   0.50    0.05    --  -74.78-125.00-180.00   50
 20  ω    -34.00  -3.00   0.50    0.05    --  -74.78  57.00-150.00   62
 21  ω    -33.00  -7.00   0.50    0.05    --  -74.78  57.00-180.00   52
 22  ω    -98.00  -2.00   0.50    0.05    --  -74.78  77.00-150.00  192
 23  ω    -90.00 -64.00   0.50    0.05    --  -74.78  57.00-150.00   52
 24  ω    -91.00 -63.00   0.50    0.05    --  -74.78  57.00-180.00   56
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0237997000
_diffrn_orient_matrix_UB_12      -0.0353372000
_diffrn_orient_matrix_UB_13      0.0762406000
_diffrn_orient_matrix_UB_21      -0.0953108000
_diffrn_orient_matrix_UB_22      0.1399267000
_diffrn_orient_matrix_UB_23      -0.0035325000
_diffrn_orient_matrix_UB_31      -0.0957459000
_diffrn_orient_matrix_UB_32      -0.1304850000
_diffrn_orient_matrix_UB_33      -0.0245383000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Ga K\a'
_diffrn_radiation_wavelength     1.3405
_diffrn_source                   'micro-focus metaljet'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2240
_reflns_number_total             2560
_reflns_odcompleteness_completeness 99.88
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     56.82
_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 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.277
_refine_diff_density_min         -0.380
_refine_diff_density_rms         0.038
_refine_ls_extinction_coef       0.0017(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         2560
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0377
_refine_ls_R_factor_gt           0.0333
_refine_ls_restrained_S_all      1.068
_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)+(0.0395P)²+0.3410P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0863
_refine_ls_wR_factor_ref         0.0892
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C8(H8), C9(H9)
;
_atom_sites_solution_hydrogens   mixed
_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
Cl2 Cl 0.90832(5) 0.33843(8) 0.41856(3) 0.06222(17) Uani 1 1 d . . . . .
Cl1 Cl 0.87146(5) 0.06977(7) 0.56643(3) 0.06673(18) Uani 1 1 d . . . . .
O1 O 0.70235(14) 0.10035(19) 0.71580(8) 0.0620(4) Uani 1 1 d . . . . .
C3 C 0.53448(14) 0.5467(2) 0.66668(8) 0.0360(3) Uani 1 1 d . . . . .
C4 C 0.62470(14) 0.5218(2) 0.60176(8) 0.0352(3) Uani 1 1 d . . . . .
N2 N 0.42381(18) 1.0001(2) 0.58887(10) 0.0638(4) Uani 1 1 d . . . . .
C5 C 0.69533(14) 0.3453(2) 0.61165(8) 0.0364(3) Uani 1 1 d . . . . .
C8 C 0.73402(16) 0.5820(2) 0.48190(9) 0.0446(4) Uani 1 1 d . . . . .
H8 H 0.748577 0.660807 0.438291 0.054 Uiso 1 1 calc R U . . .
C2 C 0.54628(17) 0.3712(2) 0.71934(9) 0.0411(3) Uani 1 1 d . . . . .
C10 C 0.45118(15) 0.6982(2) 0.67909(9) 0.0397(3) Uani 1 1 d . . . . .
C1 C 0.65656(15) 0.2483(2) 0.68600(9) 0.0414(3) Uani 1 1 d . . . . .
C9 C 0.64498(16) 0.6417(2) 0.53713(9) 0.0422(3) Uani 1 1 d . . . . .
H9 H 0.599544 0.759967 0.531085 0.051 Uiso 1 1 calc R U . . .
C12 C 0.43701(17) 0.8662(2) 0.62858(10) 0.0448(4) Uani 1 1 d . . . . .
C6 C 0.78444(15) 0.2858(2) 0.55620(9) 0.0410(3) Uani 1 1 d . . . . .
C7 C 0.80180(15) 0.4057(2) 0.49089(9) 0.0425(3) Uani 1 1 d . . . . .
N1 N 0.30145(19) 0.7027(3) 0.79835(11) 0.0746(5) Uani 1 1 d . . . . .
C11 C 0.36816(17) 0.6994(3) 0.74586(10) 0.0493(4) Uani 1 1 d . . . . .
H2A H 0.4627(19) 0.304(3) 0.7159(11) 0.053(5) Uiso 1 1 d . . . . .
H2B H 0.5714(19) 0.403(3) 0.7743(13) 0.055(5) Uiso 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
Cl2 C7 1.7229(15) . ?
Cl1 C6 1.7163(15) . ?
O1 C1 1.2054(19) . ?
C3 C4 1.4639(19) . ?
C3 C2 1.496(2) . ?
C3 C10 1.351(2) . ?
C4 C5 1.4023(19) . ?
C4 C9 1.388(2) . ?
N2 C12 1.138(2) . ?
C5 C1 1.488(2) . ?
C5 C6 1.386(2) . ?
C8 H8 0.9300 . ?
C8 C9 1.383(2) . ?
C8 C7 1.386(2) . ?
C2 C1 1.513(2) . ?
C2 H2A 0.939(19) . ?
C2 H2B 0.96(2) . ?
C10 C12 1.434(2) . ?
C10 C11 1.433(2) . ?
C9 H9 0.9300 . ?
C6 C7 1.392(2) . ?
N1 C11 1.136(2) . ?

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
C4 C3 C2 108.67(12) . . ?
C10 C3 C4 127.73(14) . . ?
C10 C3 C2 123.60(13) . . ?
C5 C4 C3 109.55(12) . . ?
C9 C4 C3 129.88(13) . . ?
C9 C4 C5 120.56(13) . . ?
C4 C5 C1 109.41(12) . . ?
C6 C5 C4 120.55(13) . . ?
C6 C5 C1 130.04(14) . . ?
C9 C8 H8 119.7 . . ?
C9 C8 C7 120.64(14) . . ?
C7 C8 H8 119.7 . . ?
C3 C2 C1 105.01(12) . . ?
C3 C2 H2A 109.7(12) . . ?
C3 C2 H2B 112.6(12) . . ?
C1 C2 H2A 110.1(11) . . ?
C1 C2 H2B 110.1(12) . . ?
H2A C2 H2B 109.2(16) . . ?
C3 C10 C12 124.36(14) . . ?
C3 C10 C11 120.73(14) . . ?
C11 C10 C12 114.91(14) . . ?
O1 C1 C5 127.94(15) . . ?
O1 C1 C2 124.97(15) . . ?
C5 C1 C2 107.09(12) . . ?
C4 C9 H9 120.6 . . ?
C8 C9 C4 118.75(14) . . ?
C8 C9 H9 120.6 . . ?
N2 C12 C10 178.95(18) . . ?
C5 C6 Cl1 121.58(12) . . ?
C5 C6 C7 118.25(14) . . ?
C7 C6 Cl1 120.17(12) . . ?
C8 C7 Cl2 118.06(12) . . ?
C8 C7 C6 121.21(14) . . ?
C6 C7 Cl2 120.73(12) . . ?
N1 C11 C10 179.0(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cl1 C6 C7 Cl2 1.01(19) . . . . ?
Cl1 C6 C7 C8 -179.14(12) . . . . ?
C3 C4 C5 C1 -1.62(16) . . . . ?
C3 C4 C5 C6 178.08(13) . . . . ?
C3 C4 C9 C8 -178.00(14) . . . . ?
C3 C2 C1 O1 174.59(16) . . . . ?
C3 C2 C1 C5 -5.24(16) . . . . ?
C4 C3 C2 C1 4.37(16) . . . . ?
C4 C3 C10 C12 0.0(2) . . . . ?
C4 C3 C10 C11 179.61(14) . . . . ?
C4 C5 C1 O1 -175.46(16) . . . . ?
C4 C5 C1 C2 4.36(17) . . . . ?
C4 C5 C6 Cl1 -179.60(11) . . . . ?
C4 C5 C6 C7 0.1(2) . . . . ?
C5 C4 C9 C8 1.3(2) . . . . ?
C5 C6 C7 Cl2 -178.67(11) . . . . ?
C5 C6 C7 C8 1.2(2) . . . . ?
C2 C3 C4 C5 -1.82(16) . . . . ?
C2 C3 C4 C9 177.50(15) . . . . ?
C2 C3 C10 C12 -179.02(15) . . . . ?
C2 C3 C10 C11 0.6(2) . . . . ?
C10 C3 C4 C5 179.06(14) . . . . ?
C10 C3 C4 C9 -1.6(3) . . . . ?
C10 C3 C2 C1 -176.46(14) . . . . ?
C1 C5 C6 Cl1 0.0(2) . . . . ?
C1 C5 C6 C7 179.72(15) . . . . ?
C9 C4 C5 C1 178.99(13) . . . . ?
C9 C4 C5 C6 -1.3(2) . . . . ?
C9 C8 C7 Cl2 178.62(13) . . . . ?
C9 C8 C7 C6 -1.2(2) . . . . ?
C6 C5 C1 O1 4.9(3) . . . . ?
C6 C5 C1 C2 -175.30(15) . . . . ?
C7 C8 C9 C4 0.0(2) . . . . ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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 1.685
_oxdiff_exptl_absorpt_empirical_full_min 0.639
####################################################################### 
# 
# 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_exp_28566_auto
_database_code_depnum_ccdc_archive 'CCDC 2131978'
loop_
_audit_author_name
_audit_author_address
'Ruochuan Liao'
;Chinese Academy of Science
China
;
_audit_update_record             
;
2022-07-07 deposited with the CCDC.	2022-10-10 downloaded from the CCDC.
;
_audit_creation_date             2022-01-02
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C76 H52 Cl4 N6 O4 S3 Se, C90 H92 Cl4 N6 O4 S3 Se'
_chemical_formula_sum            'C166 H144 Cl8 N12 O8 S6 Se2'
_chemical_formula_weight         3068.80
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O N S Se Cl'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3281 0.5435 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.2925 0.4295 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -1.0833 0.8881 '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                   12.7325(7)
_cell_length_b                   15.7208(8)
_cell_length_c                   22.6533(11)
_cell_angle_alpha                88.007(4)
_cell_angle_beta                 79.532(4)
_cell_angle_gamma                75.379(4)
_cell_volume                     4314.2(4)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    18958
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      59.6660
_cell_measurement_theta_min      2.5430
_shelx_estimated_absorpt_T_max   0.982
_shelx_estimated_absorpt_T_min   0.947
_exptl_absorpt_coefficient_mu    1.841
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84475
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic dark black'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.181
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1588
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0415
_diffrn_reflns_av_unetI/netI     0.0491
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.956
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            59046
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.956
_diffrn_reflns_theta_full        53.543
_diffrn_reflns_theta_max         61.246
_diffrn_reflns_theta_min         2.526
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -68.00  18.00   0.50    3.00    --   -1.25 -67.00 -64.00  172
  2  ω     39.00  66.00   0.50   10.00    --   72.28 -67.00 -64.00   54
  3  ω     55.00 142.00   0.50   10.00    --   72.28  67.00  68.00  174
  4  ω      5.00  31.00   0.50   10.00    --   72.28 -67.00 -64.00   52
  5  ω   -142.00 -55.00   0.50   10.00    --  -74.78 -67.00 -64.00  174
  6  ω    -85.00  -4.00   0.50   10.00    --  -74.78  67.00  68.00  162
  7  ω    -13.00  67.00   0.50    3.00    --   -1.25  67.00  68.00  160
  8  ω     15.00  68.00   0.50    3.00    --   -1.25  57.00-150.00  106
  9  ω     57.00  90.00   0.50   10.00    --   72.28 -99.00-180.00   66
 10  ω      0.00  71.00   0.50   10.00    --   72.28 -38.00 -60.00  142
 11  ω     83.00 142.00   0.50   10.00    --   72.28 125.00 -60.00  118
 12  ω     21.00 108.00   0.50   10.00    --   72.28-125.00 -60.00  174
 13  ω     93.00 119.00   0.50   10.00    --   72.28 125.00 150.00   52
 14  ω   -148.00 -92.00   0.50   10.00    --  -74.78-125.00   0.00  112
 15  ω   -106.00 -27.00   0.50   10.00    --  -74.78 125.00-180.00  158
 16  ω   -104.00 -60.00   0.50   10.00    --  -74.78 125.00  90.00   88
 17  ω    -90.00  -2.00   0.50   10.00    --  -74.78  57.00  60.00  176
 18  ω   -138.00 -99.00   0.50   10.00    --  -74.78 -99.00   0.00   78
 19  ω   -108.00 -38.00   0.50   10.00    --  -74.78 125.00  60.00  140
 20  ω    -70.00  -1.00   0.50   10.00    --  -74.78  38.00-120.00  138
 21  ω   -104.00 -38.00   0.50   10.00    --  -74.78 125.00 -90.00  132
 22  ω    -37.00  -7.00   0.50   10.00    --  -74.78  38.00 -90.00   60
 23  ω   -133.00 -79.00   0.50   10.00    --  -74.78-125.00  60.00  108
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0772359000
_diffrn_orient_matrix_UB_12      -0.0372277000
_diffrn_orient_matrix_UB_13      -0.0464596000
_diffrn_orient_matrix_UB_21      0.0446883000
_diffrn_orient_matrix_UB_22      0.0687792000
_diffrn_orient_matrix_UB_23      -0.0018413000
_diffrn_orient_matrix_UB_31      0.0651424000
_diffrn_orient_matrix_UB_32      -0.0404376000
_diffrn_orient_matrix_UB_33      0.0381153000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Ga K\a'
_diffrn_radiation_wavelength     1.3405
_diffrn_source                   'micro-focus metaljet'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10941
_reflns_number_total             19338
_reflns_odcompleteness_completeness 99.80
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     56.82
_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 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.555
_refine_diff_density_min         -0.780
_refine_diff_density_rms         0.142
_refine_ls_extinction_coef       0.0013(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.452
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     913
_refine_ls_number_reflns         19338
_refine_ls_number_restraints     254
_refine_ls_R_factor_all          0.1711
_refine_ls_R_factor_gt           0.1231
_refine_ls_restrained_S_all      1.483
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3692
_refine_ls_wR_factor_ref         0.4071
_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. Shared sites
{S3, Se1}
{S4, Se2}
3. Restrained distances
 C25-C26
 1.45 with sigma of 0.01
 C27-C28
 1.45 with sigma of 0.01
4. Uiso/Uaniso restraints and constraints
Uanis(C70) \\sim Ueq, Uanis(C66) \\sim Ueq, Uanis(C67) \\sim Ueq, Uanis(C71)
\\sim Ueq, Uanis(C82) \\sim Ueq, Uanis(C37) \\sim Ueq, Uanis(C43) \\sim Ueq,
Uanis(C31) \\sim Ueq, Uanis(C26) \\sim Ueq, Uanis(C25) \\sim Ueq, Uanis(C79)
\\sim Ueq, Uanis(C69) \\sim Ueq, Uanis(C30) \\sim Ueq, Uanis(C40) \\sim Ueq,
Uanis(C35) \\sim Ueq, Uanis(C34) \\sim Ueq, Uanis(C36) \\sim Ueq, Uanis(C38)
\\sim Ueq, Uanis(C68) \\sim Ueq, Uanis(C81) \\sim Ueq, Uanis(C77) \\sim Ueq,
Uanis(C28) \\sim Ueq, Uanis(C29) \\sim Ueq, Uanis(C24) \\sim Ueq, Uanis(C42)
\\sim Ueq, Uanis(C41) \\sim Ueq, Uanis(C39) \\sim Ueq, Uanis(C73) \\sim Ueq,
Uanis(C27) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C37) \\sim Ueq, Uanis(C43) \\sim Ueq, Uanis(C28) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(Cl2) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(N2) \\sim Ueq, Uanis(N3) \\sim Ueq, Uanis(C16) \\sim Ueq, Uanis(C21)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C74) \\sim Ueq, Uanis(C73) \\sim Ueq, Uanis(C84) \\sim Ueq, Uanis(C82)
\\sim Ueq, Uanis(C80) \\sim Ueq, Uanis(C79) \\sim Ueq, Uanis(C70) \\sim Ueq,
Uanis(C69) \\sim Ueq, Uanis(C68) \\sim Ueq, Uanis(C71) \\sim Ueq, Uanis(C81)
\\sim Ueq, Uanis(C66) \\sim Ueq, Uanis(C67) \\sim Ueq, Uanis(C76) \\sim Ueq,
Uanis(C77) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C85) \\sim Ueq, Uanis(C86) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C87) \\sim Ueq, Uanis(C88) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(S3) = Uanis(Se1)
Uanis(S4) = Uanis(Se2)
5. Others
 Fixed Sof: Se2(0.5) Se1(0.5) S3(0.5) S4(0.5)
6.a Ternary CH refined with riding coordinates:
 C77(H77), C24(HH), C34(HK), C67(H67)
6.b Secondary CH2 refined with riding coordinates:
 C76(H76A,H76B), C33(H,HA), C23(HD,HE), C81(H81A,H81B), C66(H66A,H66B), C36(HI,
 HJ), C29(HL,HM), C27(HN,HO), C41(HP,HQ), C39(HR,HS), C25(HT,HU), C68(H68A,
 H68B), C38(HV,HW), C35(HX,HY), C31(HZ,H1), C40(H2,H3), C30(H4,H5), C37(H6,H7),
 C79(H79A,H79B), C71(H71A,H71B), C26(H8,H9), C42(H10,H11), C69(H69A,H69B),
 C82(H82A,H82B), C73(H73A,H73B), C85(H18,H19), C88(H88A,H88B)
6.c Aromatic/amide H refined with riding coordinates:
 C53(H53), C60(H60), C59(H59), C10(HB), C51(H51), C8(HC), C17(HF), C16(HG)
6.d Idealised Me refined as rotating group:
 C43(H12,H13,H14), C28(H15,H16,H17)
;
_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
Se2 Se 0.57549(8) 0.49792(7) 0.70688(4) 0.0629(3) Uani 0.5 1 d . . P A -1
Se1 Se 0.57406(8) 0.83769(6) 0.52332(5) 0.0683(3) Uani 0.5 1 d . . P B -1
Cl3 Cl 0.81555(12) 0.40365(10) 0.47217(6) 0.0622(4) Uani 1 1 d . . . . .
S1 S 0.85045(13) 0.65880(10) 0.44476(7) 0.0650(4) Uani 1 1 d . . . . .
Cl4 Cl 0.81875(15) 0.43411(13) 0.33376(7) 0.0797(5) Uani 1 1 d . . . . .
S2 S 0.39097(17) 0.59283(12) 1.12340(7) 0.0795(6) Uani 1 1 d . . . . .
Cl1 Cl 0.22411(15) 1.04643(13) 0.43013(8) 0.0847(6) Uani 1 1 d . . . . .
Cl2 Cl -0.0243(2) 1.1550(2) 0.45799(11) 0.1332(11) Uani 1 1 d . U . . .
O4 O 0.6552(3) 0.4861(3) 0.58684(17) 0.0640(11) Uani 1 1 d . . . . .
O1 O 0.9572(4) 0.4700(3) 0.6236(2) 0.0683(11) Uani 1 1 d . . . . .
O2 O 0.3885(4) 0.9472(3) 0.5083(2) 0.0750(12) Uani 1 1 d . . . . .
N4 N 0.4108(4) 0.6308(3) 0.8536(2) 0.0587(12) Uani 1 1 d . . . . .
N1 N 0.7576(4) 0.6621(3) 0.6163(2) 0.0646(13) Uani 1 1 d . . . . .
O3 O 0.3592(5) 0.6684(3) 1.0035(2) 0.0856(15) Uani 1 1 d . . . . .
C53 C 0.4565(5) 0.6352(4) 0.6317(3) 0.0612(15) Uani 1 1 d . . . . .
H53 H 0.396275 0.685797 0.634414 0.073 Uiso 1 1 calc R U . . .
C61 C 0.5469(5) 0.6033(4) 0.4666(3) 0.0579(14) Uani 1 1 d . . . . .
C1 C 1.0595(6) 0.4303(4) 0.5263(3) 0.0653(16) Uani 1 1 d . . . . .
C52 C 0.4793(5) 0.6028(4) 0.6881(3) 0.0596(14) Uani 1 1 d . . . . .
C56 C 0.6287(5) 0.5375(4) 0.4871(2) 0.0567(14) Uani 1 1 d . . . . .
N5 N 0.2300(5) 0.7882(4) 0.6068(3) 0.0788(16) Uani 1 1 d . . . . .
C6 C 0.6846(5) 0.7505(4) 0.5445(3) 0.0646(15) Uani 1 1 d . . . . .
C62 C 0.4667(5) 0.6483(4) 0.5183(3) 0.0614(14) Uani 1 1 d . . . . .
C2 C 0.9755(5) 0.4862(4) 0.5632(3) 0.0613(15) Uani 1 1 d . . . . .
C63 C 0.3713(5) 0.7118(4) 0.5165(3) 0.0616(15) Uani 1 1 d . . . . .
C7 C 0.6756(5) 0.7349(4) 0.6060(3) 0.0672(16) Uani 1 1 d . . . . .
N6 N 0.3058(5) 0.7751(4) 0.4182(3) 0.0852(18) Uani 1 1 d . . . . .
C60 C 0.5505(6) 0.6148(5) 0.4054(3) 0.0675(16) Uani 1 1 d . . . . .
H60 H 0.495090 0.658173 0.390599 0.081 Uiso 1 1 calc R U . . .
C4 C 0.8190(5) 0.6328(4) 0.5619(3) 0.0644(16) Uani 1 1 d . . . . .
C54 C 0.5042(5) 0.6083(4) 0.5727(2) 0.0569(14) Uani 1 1 d . . . . .
C76 C 0.3106(6) 0.7009(5) 0.8749(3) 0.0738(18) Uani 1 1 d . U . . .
H76A H 0.316087 0.722298 0.914516 0.089 Uiso 1 1 calc R U . . .
H76B H 0.308553 0.750722 0.846749 0.089 Uiso 1 1 calc R U . . .
C47 C 0.4674(5) 0.5618(4) 0.8831(3) 0.0608(15) Uani 1 1 d . . . . .
C57 C 0.7130(5) 0.4853(4) 0.4478(3) 0.0594(14) Uani 1 1 d . . . . .
C13 C 0.2050(5) 1.0285(4) 0.5504(3) 0.0664(16) Uani 1 1 d . . . . .
C46 C 0.4744(5) 0.5410(4) 0.9455(3) 0.0620(15) Uani 1 1 d . . . . .
C3 C 0.9125(5) 0.5617(4) 0.5383(3) 0.0626(15) Uani 1 1 d . . . . .
C64 C 0.2955(6) 0.7534(4) 0.5659(3) 0.0669(16) Uani 1 1 d . . . . .
C11 C 0.3231(6) 0.9523(4) 0.6136(3) 0.0703(17) Uani 1 1 d . . . . .
C55 C 0.6052(5) 0.5363(4) 0.5543(2) 0.0547(13) Uani 1 1 d . . . . .
C58 C 0.7151(5) 0.4985(5) 0.3853(3) 0.0652(15) Uani 1 1 d . . . . .
C49 C 0.5242(5) 0.5292(4) 0.7839(3) 0.0644(15) Uani 1 1 d . . . . .
C33 C 0.7755(6) 0.6335(4) 0.6765(3) 0.0724(18) Uani 1 1 d . . . . .
H H 0.811187 0.569740 0.674674 0.087 Uiso 1 1 calc R U . . .
HA H 0.702596 0.641837 0.702970 0.087 Uiso 1 1 calc R U . . .
C50 C 0.4460(5) 0.6101(4) 0.7918(3) 0.0635(15) Uani 1 1 d . . . . .
C5 C 0.7788(5) 0.6879(4) 0.5167(3) 0.0659(16) Uani 1 1 d . . . . .
C45 C 0.4289(6) 0.5852(4) 0.9991(3) 0.0687(17) Uani 1 1 d . . . . .
C48 C 0.5370(5) 0.4990(4) 0.8431(3) 0.0649(16) Uani 1 1 d . . . . .
C59 C 0.6352(6) 0.5625(5) 0.3669(3) 0.0693(17) Uani 1 1 d . . . . .
H59 H 0.638261 0.571442 0.324980 0.083 Uiso 1 1 calc R U . . .
C14 C 0.1545(6) 1.0632(5) 0.5031(3) 0.0751(18) Uani 1 1 d . . . . .
C10 C 0.4119(5) 0.9004(4) 0.6356(3) 0.0681(17) Uani 1 1 d . . . . .
HB H 0.402082 0.899518 0.678230 0.082 Uiso 1 1 calc R U . . .
C65 C 0.3366(6) 0.7454(5) 0.4610(3) 0.0699(17) Uani 1 1 d . . . . .
C12 C 0.3162(6) 0.9730(4) 0.5515(3) 0.0661(16) Uani 1 1 d . . . . .
C44 C 0.4523(6) 0.5437(4) 1.0525(3) 0.0666(16) Uani 1 1 d . . . . .
C51 C 0.4212(5) 0.6510(4) 0.7396(3) 0.0644(15) Uani 1 1 d . . . . .
H51 H 0.369833 0.706445 0.738739 0.077 Uiso 1 1 calc R U . . .
C8 C 0.5838(6) 0.7905(4) 0.6410(3) 0.0664(16) Uani 1 1 d . . . . .
HC H 0.568387 0.789780 0.683576 0.080 Uiso 1 1 calc R U . . .
C19 C 0.2184(6) 0.9933(4) 0.6518(3) 0.079(2) Uani 1 1 d . . . . .
C18 C 0.1473(6) 1.0418(5) 0.6095(3) 0.079(2) Uani 1 1 d . . . . .
C9 C 0.5174(5) 0.8472(4) 0.6061(3) 0.0665(16) Uani 1 1 d . . . . .
C23 C 0.8991(6) 0.3996(5) 0.6412(4) 0.084(2) Uani 1 1 d . . . . .
HD H 0.820516 0.421017 0.637489 0.101 Uiso 1 1 calc R U . . .
HE H 0.932534 0.348015 0.614096 0.101 Uiso 1 1 calc R U . . .
C15 C 0.0449(7) 1.1127(6) 0.5150(4) 0.100(3) Uani 1 1 d . . . . .
C20 C 0.1837(7) 0.9889(5) 0.7113(3) 0.093(3) Uani 1 1 d . . . . .
C17 C 0.0374(7) 1.0899(6) 0.6202(4) 0.094(3) Uani 1 1 d . . . . .
HF H -0.002305 1.098940 0.660183 0.113 Uiso 1 1 calc R U . . .
N3 N -0.0039(8) 1.0742(7) 0.7707(4) 0.137(4) Uani 1 1 d . U . . .
C16 C -0.0148(7) 1.1252(6) 0.5721(4) 0.105(3) Uani 1 1 d . U . . .
HG H -0.090120 1.157043 0.579038 0.126 Uiso 1 1 calc R U . . .
N2 N 0.2913(7) 0.8800(6) 0.7804(3) 0.126(3) Uani 1 1 d . U . . .
C21 C 0.2456(7) 0.9272(6) 0.7499(4) 0.100(3) Uani 1 1 d . U . . .
C77 C 0.2064(8) 0.6750(8) 0.8805(5) 0.112(3) Uani 1 1 d . U . . .
H77 H 0.200291 0.674581 0.837157 0.135 Uiso 1 1 calc R U . . .
C22 C 0.0813(9) 1.0359(6) 0.7429(4) 0.118(4) Uani 1 1 d . . . . .
C24 C 0.9078(9) 0.3738(7) 0.7039(5) 0.113(3) Uani 1 1 d . U . . .
HH H 0.860479 0.424970 0.729165 0.136 Uiso 1 1 calc R U . . .
C81 C 0.1110(8) 0.7607(8) 0.9022(5) 0.119(3) Uani 1 1 d . U . . .
H81A H 0.119543 0.776024 0.942800 0.143 Uiso 1 1 calc R U . . .
H81B H 0.125968 0.809014 0.875438 0.143 Uiso 1 1 calc R U . . .
C66 C 0.4201(12) 0.7379(8) 0.9967(6) 0.144(4) Uani 1 1 d . U . . .
H66A H 0.469990 0.725681 1.026442 0.173 Uiso 1 1 calc R U . . .
H66B H 0.467891 0.728866 0.956549 0.173 Uiso 1 1 calc R U . . .
C36 C 0.9553(10) 0.7871(8) 0.7120(5) 0.120(3) Uani 1 1 d . U . . .
HI H 0.959874 0.768271 0.753841 0.144 Uiso 1 1 calc R U . . .
HJ H 1.028516 0.763213 0.686900 0.144 Uiso 1 1 calc R U . . .
C34 C 0.8426(12) 0.6780(9) 0.7046(5) 0.134(4) Uani 1 1 d . U . . .
HK H 0.913677 0.640462 0.682777 0.161 Uiso 1 1 calc R U . . .
C29 C 1.0161(10) 0.3582(8) 0.7206(5) 0.126(4) Uani 1 1 d . U . . .
HL H 1.050848 0.405555 0.703841 0.151 Uiso 1 1 calc R U . . .
HM H 1.006864 0.361324 0.764845 0.151 Uiso 1 1 calc R U . . .
C27 C 0.7074(10) 0.2221(9) 0.7517(5) 0.133(4) Uani 1 1 d D U . . .
HN H 0.751212 0.166549 0.731071 0.160 Uiso 1 1 calc R U . . .
HO H 0.715492 0.217425 0.794433 0.160 Uiso 1 1 calc R U . . .
C41 C 0.8480(12) 0.5126(10) 0.8690(6) 0.151(4) Uani 1 1 d . U . . .
HP H 0.923345 0.510648 0.847159 0.181 Uiso 1 1 calc R U . . .
HQ H 0.815982 0.474632 0.847294 0.181 Uiso 1 1 calc R U . . .
C67 C 0.3679(12) 0.8265(8) 1.0018(5) 0.132(4) Uani 1 1 d . U . . .
H67 H 0.302778 0.834636 0.981329 0.158 Uiso 1 1 calc R U . . .
C39 C 0.7623(12) 0.6371(8) 0.8120(5) 0.136(4) Uani 1 1 d . U . . .
HR H 0.715864 0.605006 0.795853 0.164 Uiso 1 1 calc R U . . .
HS H 0.718974 0.698884 0.818951 0.164 Uiso 1 1 calc R U . . .
C25 C 0.8615(11) 0.2969(9) 0.7255(6) 0.147(4) Uani 1 1 d D U . . .
HT H 0.908933 0.244798 0.702089 0.176 Uiso 1 1 calc R U . . .
HU H 0.871880 0.286818 0.767674 0.176 Uiso 1 1 calc R U . . .
C68 C 0.4262(12) 0.8965(9) 0.9768(6) 0.145(4) Uani 1 1 d . U . . .
H68A H 0.379501 0.954892 0.991467 0.174 Uiso 1 1 calc R U . . .
H68B H 0.496252 0.886795 0.992151 0.174 Uiso 1 1 calc R U . . .
C38 C 0.8602(12) 0.6362(9) 0.7658(6) 0.146(4) Uani 1 1 d . U . . .
HV H 0.902021 0.574132 0.758242 0.176 Uiso 1 1 calc R U . . .
HW H 0.907628 0.666327 0.782764 0.176 Uiso 1 1 calc R U . . .
C35 C 0.8714(14) 0.7500(10) 0.6903(6) 0.156(5) Uani 1 1 d . U . . .
HX H 0.801881 0.796803 0.698609 0.188 Uiso 1 1 calc R U . . .
HY H 0.893609 0.746887 0.646069 0.188 Uiso 1 1 calc R U . . .
C31 C 1.2214(13) 0.2715(11) 0.7053(8) 0.172(5) Uani 1 1 d . U . . .
HZ H 1.240711 0.324699 0.686606 0.207 Uiso 1 1 calc R U . . .
H1 H 1.227872 0.271974 0.748208 0.207 Uiso 1 1 calc R U . . .
C40 C 0.7835(13) 0.5980(10) 0.8719(6) 0.151(4) Uani 1 1 d . U . . .
H2 H 0.819796 0.635413 0.891171 0.181 Uiso 1 1 calc R U . . .
H3 H 0.711615 0.599433 0.897984 0.181 Uiso 1 1 calc R U . . .
C30 C 1.0893(13) 0.2742(11) 0.6999(7) 0.167(5) Uani 1 1 d . U . . .
H4 H 1.085147 0.264141 0.657547 0.200 Uiso 1 1 calc R U . . .
H5 H 1.065727 0.226619 0.724254 0.200 Uiso 1 1 calc R U . . .
C37 C 0.9291(15) 0.8806(12) 0.7100(8) 0.179(6) Uani 1 1 d . U . . .
H6 H 0.987758 0.896489 0.727230 0.215 Uiso 1 1 calc R U . . .
H7 H 0.944263 0.893685 0.666654 0.215 Uiso 1 1 calc R U . . .
C79 C 0.1968(15) 0.5988(13) 0.8942(9) 0.187(6) Uani 1 1 d . U . . .
H79A H 0.120181 0.605724 0.915798 0.225 Uiso 1 1 calc R U . . .
H79B H 0.245195 0.577576 0.924060 0.225 Uiso 1 1 calc R U . . .
C71 C 0.3218(13) 0.8491(11) 1.0664(6) 0.159(5) Uani 1 1 d . U . . .
H71A H 0.314198 0.794357 1.087680 0.191 Uiso 1 1 calc R U . . .
H71B H 0.376179 0.871350 1.083457 0.191 Uiso 1 1 calc R U . . .
C26 C 0.7509(12) 0.2967(10) 0.7240(7) 0.163(5) Uani 1 1 d D U . . .
H8 H 0.741981 0.299670 0.681413 0.195 Uiso 1 1 calc R U . . .
H9 H 0.702970 0.351570 0.743864 0.195 Uiso 1 1 calc R U . . .
C42 C 0.8528(14) 0.4771(12) 0.9383(7) 0.176(6) Uani 1 1 d . U . . .
H10 H 0.884978 0.514892 0.960073 0.211 Uiso 1 1 calc R U . . .
H11 H 0.777493 0.478928 0.960228 0.211 Uiso 1 1 calc R U . . .
C69 C 0.4501(16) 0.8963(13) 0.9105(8) 0.191(6) Uani 1 1 d . U . . .
H69A H 0.496859 0.837306 0.897265 0.229 Uiso 1 1 calc R U . . .
H69B H 0.379224 0.902520 0.896540 0.229 Uiso 1 1 calc R U . . .
C82 C -0.006(2) 0.7621(17) 0.9054(11) 0.257(10) Uani 1 1 d . U . . .
H82A H -0.015139 0.743363 0.865713 0.308 Uiso 1 1 calc R U . . .
H82B H -0.024075 0.717510 0.934774 0.308 Uiso 1 1 calc R U . . .
C43 C 0.9195(16) 0.3891(12) 0.9345(8) 0.214(8) Uani 1 1 d . U . . .
H12 H 0.936481 0.368417 0.892745 0.321 Uiso 1 1 calc R U . . .
H13 H 0.879579 0.351088 0.959537 0.321 Uiso 1 1 calc R U . . .
H14 H 0.988275 0.387185 0.948770 0.321 Uiso 1 1 calc R U . . .
C70 C 0.4993(18) 0.9559(14) 0.8805(10) 0.240(9) Uani 1 1 d . U . . .
C28 C 0.5954(11) 0.2340(12) 0.7477(7) 0.171(5) Uani 1 1 d D U . . .
H15 H 0.589527 0.196754 0.715228 0.257 Uiso 1 1 calc R U . . .
H16 H 0.563493 0.295727 0.739296 0.257 Uiso 1 1 calc R U . . .
H17 H 0.555366 0.217611 0.785753 0.257 Uiso 1 1 calc R U . . .
C73 C 0.1251(19) 0.8697(15) 1.0769(9) 0.199(7) Uani 1 1 d . U . . .
H73A H 0.146324 0.838498 1.037674 0.239 Uiso 1 1 calc R U . . .
H73B H 0.133296 0.823357 1.107648 0.239 Uiso 1 1 calc R U . . .
C80 C 0.2194(19) 0.5216(19) 0.8486(11) 0.253(10) Uani 1 1 d . U . . .
C84 C -0.0861(12) 0.8437(10) 0.9215(7) 0.169(5) Uani 1 1 d . U . . .
C74 C 0.033(2) 0.8990(16) 1.0819(9) 0.217(8) Uani 1 1 d . U . . .
C85 C 1.303(2) 0.1880(18) 0.6738(12) 0.243(10) Uani 1 1 d . U . . .
H18 H 1.294461 0.146386 0.707041 0.292 Uiso 1 1 calc R U . . .
H19 H 1.256546 0.176043 0.646358 0.292 Uiso 1 1 calc R U . . .
C86 C 1.390(3) 0.147(2) 0.6473(13) 0.278(12) Uani 1 1 d . U . . .
C87 C 0.835(3) 0.944(2) 0.7322(14) 0.296(13) Uani 1 1 d . U . . .
C88 C 0.2151(16) 0.9142(12) 1.0794(8) 0.182(6) Uani 1 1 d . U . . .
H88A H 0.212540 0.961789 1.049489 0.218 Uiso 1 1 calc R U . . .
H88B H 0.205093 0.940463 1.119705 0.218 Uiso 1 1 calc R U . . .
S3 S 0.57406(8) 0.83769(6) 0.52332(5) 0.0683(3) Uani 0.5 1 d . . P B -2
S4 S 0.57549(8) 0.49792(7) 0.70688(4) 0.0629(3) Uani 0.5 1 d . . P A -2


_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
Se2 C52 1.876(6) . ?
Se2 C49 1.787(6) . ?
Se1 C6 1.821(6) . ?
Se1 C9 1.879(7) . ?
Cl3 C57 1.739(6) . ?
S1 C1 1.762(6) 2_766 ?
S1 C5 1.731(7) . ?
Cl4 C58 1.725(7) . ?
S2 C48 1.735(6) 2_667 ?
S2 C44 1.765(7) . ?
Cl1 C14 1.723(8) . ?
Cl2 C15 1.716(7) . ?
O4 C55 1.203(6) . ?
O1 C2 1.372(7) . ?
O1 C23 1.485(9) . ?
O2 C12 1.218(8) . ?
N4 C76 1.477(8) . ?
N4 C47 1.369(7) . ?
N4 C50 1.413(7) . ?
N1 C7 1.387(7) . ?
N1 C4 1.360(9) . ?
N1 C33 1.460(8) . ?
O3 C45 1.379(7) . ?
O3 C66 1.479(15) . ?
C53 H53 0.9500 . ?
C53 C52 1.411(7) . ?
C53 C54 1.396(9) . ?
C61 C56 1.403(8) . ?
C61 C62 1.474(9) . ?
C61 C60 1.386(8) . ?
C1 C2 1.367(9) . ?
C1 C3 1.451(9) 2_766 ?
C52 C51 1.397(9) . ?
C52 S4 1.876(6) . ?
C56 C57 1.372(9) . ?
C56 C55 1.498(7) . ?
N5 C64 1.174(9) . ?
C6 C7 1.394(9) . ?
C6 C5 1.407(9) . ?
C6 S3 1.821(6) . ?
C62 C63 1.370(8) . ?
C62 C54 1.466(7) . ?
C2 C3 1.417(7) . ?
C63 C64 1.398(10) . ?
C63 C65 1.447(8) . ?
C7 C8 1.398(9) . ?
N6 C65 1.151(8) . ?
C60 H60 0.9500 . ?
C60 C59 1.365(10) . ?
C4 C3 1.446(9) . ?
C4 C5 1.403(8) . ?
C54 C55 1.487(8) . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C76 C77 1.467(13) . ?
C47 C46 1.453(8) . ?
C47 C48 1.381(8) . ?
C57 C58 1.419(8) . ?
C13 C14 1.375(9) . ?
C13 C12 1.468(9) . ?
C13 C18 1.400(10) . ?
C46 C45 1.376(9) . ?
C46 C44 1.426(8) 2_667 ?
C11 C10 1.380(8) . ?
C11 C12 1.447(9) . ?
C11 C19 1.458(10) . ?
C58 C59 1.352(9) . ?
C49 C50 1.397(9) . ?
C49 C48 1.430(8) . ?
C49 S4 1.787(6) . ?
C33 H 0.9900 . ?
C33 HA 0.9900 . ?
C33 C34 1.467(13) . ?
C50 C51 1.375(8) . ?
C45 C44 1.397(8) . ?
C59 H59 0.9500 . ?
C14 C15 1.398(10) . ?
C10 HB 0.9500 . ?
C10 C9 1.448(9) . ?
C51 H51 0.9500 . ?
C8 HC 0.9500 . ?
C8 C9 1.395(8) . ?
C19 C18 1.494(9) . ?
C19 C20 1.345(10) . ?
C18 C17 1.395(9) . ?
C9 S3 1.879(7) . ?
C23 HD 0.9900 . ?
C23 HE 0.9900 . ?
C23 C24 1.480(12) . ?
C15 C16 1.369(12) . ?
C20 C21 1.460(9) . ?
C20 C22 1.404(12) . ?
C17 HF 0.9500 . ?
C17 C16 1.404(11) . ?
N3 C22 1.176(11) . ?
C16 HG 0.9500 . ?
N2 C21 1.123(9) . ?
C77 H77 1.0000 . ?
C77 C81 1.592(15) . ?
C77 C79 1.258(19) . ?
C24 HH 1.0000 . ?
C24 C29 1.455(15) . ?
C24 C25 1.504(15) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C81 C82 1.48(2) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C66 C67 1.383(15) . ?
C36 HI 0.9900 . ?
C36 HJ 0.9900 . ?
C36 C35 1.501(16) . ?
C36 C37 1.424(19) . ?
C34 HK 1.0000 . ?
C34 C38 1.543(14) . ?
C34 C35 1.288(15) . ?
C29 HL 0.9900 . ?
C29 HM 0.9900 . ?
C29 C30 1.447(18) . ?
C27 HN 0.9900 . ?
C27 HO 0.9900 . ?
C27 C26 1.492(17) . ?
C27 C28 1.410(9) . ?
C41 HP 0.9900 . ?
C41 HQ 0.9900 . ?
C41 C40 1.382(17) . ?
C41 C42 1.654(19) . ?
C67 H67 1.0000 . ?
C67 C68 1.516(17) . ?
C67 C71 1.493(17) . ?
C39 HR 0.9900 . ?
C39 HS 0.9900 . ?
C39 C38 1.472(18) . ?
C39 C40 1.512(15) . ?
C25 HT 0.9900 . ?
C25 HU 0.9900 . ?
C25 C26 1.416(9) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C68 C69 1.479(19) . ?
C38 HV 0.9900 . ?
C38 HW 0.9900 . ?
C35 HX 0.9900 . ?
C35 HY 0.9900 . ?
C31 HZ 0.9900 . ?
C31 H1 0.9900 . ?
C31 C30 1.70(2) . ?
C31 C85 1.56(3) . ?
C40 H2 0.9900 . ?
C40 H3 0.9900 . ?
C30 H4 0.9900 . ?
C30 H5 0.9900 . ?
C37 H6 0.9900 . ?
C37 H7 0.9900 . ?
C37 C87 1.38(3) . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C79 C80 1.56(3) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C71 C88 1.467(19) . ?
C26 H8 0.9900 . ?
C26 H9 0.9900 . ?
C42 H10 0.9900 . ?
C42 H11 0.9900 . ?
C42 C43 1.426(19) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C69 C70 1.35(2) . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C82 C84 1.43(3) . ?
C43 H12 0.9800 . ?
C43 H13 0.9800 . ?
C43 H14 0.9800 . ?
C28 H15 0.9800 . ?
C28 H16 0.9800 . ?
C28 H17 0.9800 . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C73 C74 1.13(2) . ?
C73 C88 1.49(2) . ?
C85 H18 0.9900 . ?
C85 H19 0.9900 . ?
C85 C86 1.19(3) . ?
C88 H88A 0.9900 . ?
C88 H88B 0.9900 . ?

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
C49 Se2 C52 86.6(3) . . ?
C6 Se1 C9 84.8(3) . . ?
C5 S1 C1 90.0(3) . 2_766 ?
C48 S2 C44 89.1(3) 2_667 . ?
C2 O1 C23 114.8(5) . . ?
C47 N4 C76 131.1(5) . . ?
C47 N4 C50 105.7(5) . . ?
C50 N4 C76 120.9(5) . . ?
C7 N1 C33 122.8(6) . . ?
C4 N1 C7 107.1(5) . . ?
C4 N1 C33 129.8(5) . . ?
C45 O3 C66 112.3(7) . . ?
C52 C53 H53 113.4 . . ?
C54 C53 H53 113.4 . . ?
C54 C53 C52 133.2(6) . . ?
C56 C61 C62 109.6(5) . . ?
C60 C61 C56 119.4(6) . . ?
C60 C61 C62 131.0(6) . . ?
C2 C1 S1 121.2(5) . 2_766 ?
C2 C1 C3 125.5(5) . 2_766 ?
C3 C1 S1 113.2(5) 2_766 2_766 ?
C53 C52 Se2 129.6(5) . . ?
C53 C52 S4 129.6(5) . . ?
C51 C52 Se2 111.7(4) . . ?
C51 C52 C53 118.6(6) . . ?
C51 C52 S4 111.7(4) . . ?
C61 C56 C55 109.4(5) . . ?
C57 C56 C61 121.2(5) . . ?
C57 C56 C55 129.4(5) . . ?
C7 C6 Se1 115.0(5) . . ?
C7 C6 C5 106.2(5) . . ?
C7 C6 S3 115.0(5) . . ?
C5 C6 Se1 138.8(5) . . ?
C5 C6 S3 138.8(5) . . ?
C63 C62 C61 126.9(5) . . ?
C63 C62 C54 125.9(6) . . ?
C54 C62 C61 107.1(5) . . ?
O1 C2 C3 121.6(6) . . ?
C1 C2 O1 119.4(5) . . ?
C1 C2 C3 118.9(6) . . ?
C62 C63 C64 126.3(5) . . ?
C62 C63 C65 123.0(6) . . ?
C64 C63 C65 110.7(6) . . ?
N1 C7 C6 109.9(6) . . ?
N1 C7 C8 135.9(6) . . ?
C6 C7 C8 114.0(5) . . ?
C61 C60 H60 120.7 . . ?
C59 C60 C61 118.6(6) . . ?
C59 C60 H60 120.7 . . ?
N1 C4 C3 137.9(6) . . ?
N1 C4 C5 109.7(6) . . ?
C5 C4 C3 112.4(6) . . ?
C53 C54 C62 126.1(5) . . ?
C53 C54 C55 125.5(5) . . ?
C62 C54 C55 108.3(5) . . ?
N4 C76 H76A 108.5 . . ?
N4 C76 H76B 108.5 . . ?
H76A C76 H76B 107.5 . . ?
C77 C76 N4 115.2(7) . . ?
C77 C76 H76A 108.5 . . ?
C77 C76 H76B 108.5 . . ?
N4 C47 C46 135.3(6) . . ?
N4 C47 C48 111.1(5) . . ?
C48 C47 C46 113.5(5) . . ?
C56 C57 Cl3 122.0(4) . . ?
C56 C57 C58 118.4(5) . . ?
C58 C57 Cl3 119.6(5) . . ?
C14 C13 C12 130.9(7) . . ?
C14 C13 C18 120.6(6) . . ?
C18 C13 C12 108.4(5) . . ?
C45 C46 C47 134.3(6) . . ?
C45 C46 C44 117.4(5) . 2_667 ?
C44 C46 C47 108.3(5) 2_667 . ?
C2 C3 C1 115.5(6) . 2_766 ?
C2 C3 C4 134.7(6) . . ?
C4 C3 C1 109.7(5) . 2_766 ?
N5 C64 C63 178.6(7) . . ?
C10 C11 C12 127.2(7) . . ?
C10 C11 C19 123.2(6) . . ?
C12 C11 C19 109.6(6) . . ?
O4 C55 C56 127.5(5) . . ?
O4 C55 C54 126.9(5) . . ?
C54 C55 C56 105.6(4) . . ?
C57 C58 Cl4 120.3(5) . . ?
C59 C58 Cl4 120.6(5) . . ?
C59 C58 C57 119.1(6) . . ?
C50 C49 Se2 113.5(4) . . ?
C50 C49 C48 105.5(5) . . ?
C50 C49 S4 113.5(4) . . ?
C48 C49 Se2 140.9(5) . . ?
C48 C49 S4 140.9(5) . . ?
N1 C33 H 108.2 . . ?
N1 C33 HA 108.2 . . ?
N1 C33 C34 116.4(7) . . ?
H C33 HA 107.3 . . ?
C34 C33 H 108.2 . . ?
C34 C33 HA 108.2 . . ?
C49 C50 N4 110.2(5) . . ?
C51 C50 N4 134.7(6) . . ?
C51 C50 C49 115.1(6) . . ?
C6 C5 S1 138.1(5) . . ?
C4 C5 S1 114.7(5) . . ?
C4 C5 C6 107.0(6) . . ?
O3 C45 C44 117.5(6) . . ?
C46 C45 O3 123.5(5) . . ?
C46 C45 C44 119.0(6) . . ?
C47 C48 S2 114.3(4) . 2_667 ?
C47 C48 C49 107.4(5) . . ?
C49 C48 S2 138.2(5) . 2_667 ?
C60 C59 H59 118.3 . . ?
C58 C59 C60 123.3(6) . . ?
C58 C59 H59 118.3 . . ?
C13 C14 Cl1 121.0(6) . . ?
C13 C14 C15 118.9(7) . . ?
C15 C14 Cl1 120.0(5) . . ?
C11 C10 HB 113.9 . . ?
C11 C10 C9 132.1(7) . . ?
C9 C10 HB 113.9 . . ?
N6 C65 C63 177.1(8) . . ?
O2 C12 C13 126.6(6) . . ?
O2 C12 C11 126.1(6) . . ?
C11 C12 C13 107.2(6) . . ?
C46 C44 S2 114.6(4) 2_667 . ?
C45 C44 S2 121.9(5) . . ?
C45 C44 C46 123.5(6) . 2_667 ?
C52 C51 H51 123.5 . . ?
C50 C51 C52 113.0(6) . . ?
C50 C51 H51 123.5 . . ?
C7 C8 HC 123.9 . . ?
C9 C8 C7 112.2(6) . . ?
C9 C8 HC 123.9 . . ?
C11 C19 C18 104.8(6) . . ?
C20 C19 C11 131.2(6) . . ?
C20 C19 C18 123.9(6) . . ?
C13 C18 C19 109.9(6) . . ?
C17 C18 C13 119.4(6) . . ?
C17 C18 C19 130.5(7) . . ?
C10 C9 Se1 127.6(5) . . ?
C10 C9 S3 127.6(5) . . ?
C8 C9 Se1 113.9(5) . . ?
C8 C9 C10 118.3(6) . . ?
C8 C9 S3 113.9(5) . . ?
O1 C23 HD 109.8 . . ?
O1 C23 HE 109.8 . . ?
HD C23 HE 108.2 . . ?
C24 C23 O1 109.5(7) . . ?
C24 C23 HD 109.8 . . ?
C24 C23 HE 109.8 . . ?
C14 C15 Cl2 121.3(7) . . ?
C16 C15 Cl2 116.5(6) . . ?
C16 C15 C14 122.1(7) . . ?
C19 C20 C21 122.9(7) . . ?
C19 C20 C22 125.1(6) . . ?
C22 C20 C21 111.7(7) . . ?
C18 C17 HF 119.9 . . ?
C18 C17 C16 120.3(7) . . ?
C16 C17 HF 119.9 . . ?
C15 C16 C17 118.7(7) . . ?
C15 C16 HG 120.7 . . ?
C17 C16 HG 120.7 . . ?
N2 C21 C20 178.6(10) . . ?
C76 C77 H77 99.4 . . ?
C76 C77 C81 106.2(9) . . ?
C81 C77 H77 99.4 . . ?
C79 C77 C76 123.4(13) . . ?
C79 C77 H77 99.4 . . ?
C79 C77 C81 122.5(13) . . ?
N3 C22 C20 178.3(9) . . ?
C23 C24 HH 105.4 . . ?
C23 C24 C25 115.0(10) . . ?
C29 C24 C23 117.3(8) . . ?
C29 C24 HH 105.4 . . ?
C29 C24 C25 107.3(9) . . ?
C25 C24 HH 105.4 . . ?
C77 C81 H81A 107.0 . . ?
C77 C81 H81B 107.0 . . ?
H81A C81 H81B 106.8 . . ?
C82 C81 C77 121.2(14) . . ?
C82 C81 H81A 107.0 . . ?
C82 C81 H81B 107.0 . . ?
O3 C66 H66A 106.6 . . ?
O3 C66 H66B 106.6 . . ?
H66A C66 H66B 106.6 . . ?
C67 C66 O3 122.8(12) . . ?
C67 C66 H66A 106.6 . . ?
C67 C66 H66B 106.6 . . ?
HI C36 HJ 107.9 . . ?
C35 C36 HI 109.1 . . ?
C35 C36 HJ 109.1 . . ?
C37 C36 HI 109.1 . . ?
C37 C36 HJ 109.1 . . ?
C37 C36 C35 112.3(12) . . ?
C33 C34 HK 93.2 . . ?
C33 C34 C38 109.9(9) . . ?
C38 C34 HK 93.2 . . ?
C35 C34 C33 130.1(10) . . ?
C35 C34 HK 93.2 . . ?
C35 C34 C38 119.1(11) . . ?
C24 C29 HL 108.8 . . ?
C24 C29 HM 108.8 . . ?
HL C29 HM 107.7 . . ?
C30 C29 C24 113.8(12) . . ?
C30 C29 HL 108.8 . . ?
C30 C29 HM 108.8 . . ?
HN C27 HO 108.0 . . ?
C26 C27 HN 109.4 . . ?
C26 C27 HO 109.4 . . ?
C28 C27 HN 109.4 . . ?
C28 C27 HO 109.4 . . ?
C28 C27 C26 111.3(12) . . ?
HP C41 HQ 108.4 . . ?
C40 C41 HP 110.0 . . ?
C40 C41 HQ 110.0 . . ?
C40 C41 C42 108.4(13) . . ?
C42 C41 HP 110.0 . . ?
C42 C41 HQ 110.0 . . ?
C66 C67 H67 105.9 . . ?
C66 C67 C68 122.0(13) . . ?
C66 C67 C71 109.0(12) . . ?
C68 C67 H67 105.9 . . ?
C71 C67 H67 105.9 . . ?
C71 C67 C68 107.0(11) . . ?
HR C39 HS 107.3 . . ?
C38 C39 HR 108.2 . . ?
C38 C39 HS 108.2 . . ?
C38 C39 C40 116.5(12) . . ?
C40 C39 HR 108.2 . . ?
C40 C39 HS 108.2 . . ?
C24 C25 HT 106.8 . . ?
C24 C25 HU 106.8 . . ?
HT C25 HU 106.7 . . ?
C26 C25 C24 121.9(12) . . ?
C26 C25 HT 106.8 . . ?
C26 C25 HU 106.8 . . ?
C67 C68 H68A 109.1 . . ?
C67 C68 H68B 109.1 . . ?
H68A C68 H68B 107.8 . . ?
C69 C68 C67 112.7(13) . . ?
C69 C68 H68A 109.1 . . ?
C69 C68 H68B 109.1 . . ?
C34 C38 HV 107.7 . . ?
C34 C38 HW 107.7 . . ?
C39 C38 C34 118.3(11) . . ?
C39 C38 HV 107.7 . . ?
C39 C38 HW 107.7 . . ?
HV C38 HW 107.1 . . ?
C36 C35 HX 104.8 . . ?
C36 C35 HY 104.8 . . ?
C34 C35 C36 129.7(12) . . ?
C34 C35 HX 104.8 . . ?
C34 C35 HY 104.8 . . ?
HX C35 HY 105.8 . . ?
HZ C31 H1 108.0 . . ?
C30 C31 HZ 109.4 . . ?
C30 C31 H1 109.4 . . ?
C85 C31 HZ 109.4 . . ?
C85 C31 H1 109.4 . . ?
C85 C31 C30 111.2(16) . . ?
C41 C40 C39 114.8(13) . . ?
C41 C40 H2 108.6 . . ?
C41 C40 H3 108.6 . . ?
C39 C40 H2 108.6 . . ?
C39 C40 H3 108.6 . . ?
H2 C40 H3 107.5 . . ?
C29 C30 C31 110.7(13) . . ?
C29 C30 H4 109.5 . . ?
C29 C30 H5 109.5 . . ?
C31 C30 H4 109.5 . . ?
C31 C30 H5 109.5 . . ?
H4 C30 H5 108.1 . . ?
C36 C37 H6 104.1 . . ?
C36 C37 H7 104.1 . . ?
H6 C37 H7 105.5 . . ?
C87 C37 C36 132(2) . . ?
C87 C37 H6 104.1 . . ?
C87 C37 H7 104.1 . . ?
C77 C79 H79A 106.1 . . ?
C77 C79 H79B 106.1 . . ?
C77 C79 C80 124.9(19) . . ?
H79A C79 H79B 106.3 . . ?
C80 C79 H79A 106.1 . . ?
C80 C79 H79B 106.1 . . ?
C67 C71 H71A 108.1 . . ?
C67 C71 H71B 108.1 . . ?
H71A C71 H71B 107.3 . . ?
C88 C71 C67 116.6(13) . . ?
C88 C71 H71A 108.1 . . ?
C88 C71 H71B 108.1 . . ?
C27 C26 H8 107.6 . . ?
C27 C26 H9 107.6 . . ?
C25 C26 C27 119.0(12) . . ?
C25 C26 H8 107.6 . . ?
C25 C26 H9 107.6 . . ?
H8 C26 H9 107.0 . . ?
C41 C42 H10 110.2 . . ?
C41 C42 H11 110.2 . . ?
H10 C42 H11 108.5 . . ?
C43 C42 C41 107.7(14) . . ?
C43 C42 H10 110.2 . . ?
C43 C42 H11 110.2 . . ?
C68 C69 H69A 107.1 . . ?
C68 C69 H69B 107.1 . . ?
H69A C69 H69B 106.8 . . ?
C70 C69 C68 120.7(18) . . ?
C70 C69 H69A 107.1 . . ?
C70 C69 H69B 107.1 . . ?
C81 C82 H82A 107.9 . . ?
C81 C82 H82B 107.9 . . ?
H82A C82 H82B 107.2 . . ?
C84 C82 C81 117(2) . . ?
C84 C82 H82A 107.9 . . ?
C84 C82 H82B 107.9 . . ?
C42 C43 H12 109.5 . . ?
C42 C43 H13 109.5 . . ?
C42 C43 H14 109.5 . . ?
H12 C43 H13 109.5 . . ?
H12 C43 H14 109.5 . . ?
H13 C43 H14 109.5 . . ?
C27 C28 H15 109.5 . . ?
C27 C28 H16 109.5 . . ?
C27 C28 H17 109.5 . . ?
H15 C28 H16 109.5 . . ?
H15 C28 H17 109.5 . . ?
H16 C28 H17 109.5 . . ?
H73A C73 H73B 105.8 . . ?
C74 C73 H73A 105.0 . . ?
C74 C73 H73B 105.0 . . ?
C74 C73 C88 129(3) . . ?
C88 C73 H73A 105.0 . . ?
C88 C73 H73B 105.0 . . ?
C31 C85 H18 97.7 . . ?
C31 C85 H19 97.7 . . ?
H18 C85 H19 103.7 . . ?
C86 C85 C31 155(3) . . ?
C86 C85 H18 97.7 . . ?
C86 C85 H19 97.7 . . ?
C71 C88 C73 109.0(16) . . ?
C71 C88 H88A 109.9 . . ?
C71 C88 H88B 109.9 . . ?
C73 C88 H88A 109.9 . . ?
C73 C88 H88B 109.9 . . ?
H88A C88 H88B 108.3 . . ?
C6 S3 C9 84.8(3) . . ?
C49 S4 C52 86.6(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Se2 C52 C51 C50 -1.2(8) . . . . ?
Se2 C49 C50 N4 -179.1(4) . . . . ?
Se2 C49 C50 C51 0.6(8) . . . . ?
Se2 C49 C48 S2 -4.0(14) . . . 2_667 ?
Se2 C49 C48 C47 179.1(7) . . . . ?
Se1 C6 C7 N1 174.2(5) . . . . ?
Se1 C6 C7 C8 -1.1(8) . . . . ?
Se1 C6 C5 S1 3.6(13) . . . . ?
Se1 C6 C5 C4 -172.3(6) . . . . ?
Cl3 C57 C58 Cl4 -0.1(8) . . . . ?
Cl3 C57 C58 C59 -179.7(5) . . . . ?
S1 C1 C2 O1 -3.5(9) 2_766 . . . ?
S1 C1 C2 C3 173.7(5) 2_766 . . . ?
Cl4 C58 C59 C60 179.2(6) . . . . ?
Cl1 C14 C15 Cl2 1.9(12) . . . . ?
Cl1 C14 C15 C16 177.7(8) . . . . ?
Cl2 C15 C16 C17 178.5(8) . . . . ?
O1 C2 C3 C1 -179.5(5) . . . 2_766 ?
O1 C2 C3 C4 -4.3(11) . . . . ?
O1 C23 C24 C29 -46.9(12) . . . . ?
O1 C23 C24 C25 -174.5(8) . . . . ?
N4 C76 C77 C81 -178.6(7) . . . . ?
N4 C76 C77 C79 31.9(17) . . . . ?
N4 C47 C46 C45 -2.9(14) . . . . ?
N4 C47 C46 C44 178.7(8) . . . 2_667 ?
N4 C47 C48 S2 -178.0(5) . . . 2_667 ?
N4 C47 C48 C49 -0.3(8) . . . . ?
N4 C50 C51 C52 -179.9(7) . . . . ?
N1 C7 C8 C9 -170.6(7) . . . . ?
N1 C4 C3 C1 -178.2(7) . . . 2_766 ?
N1 C4 C3 C2 6.4(14) . . . . ?
N1 C4 C5 S1 179.4(4) . . . . ?
N1 C4 C5 C6 -3.6(7) . . . . ?
N1 C33 C34 C38 -176.1(10) . . . . ?
N1 C33 C34 C35 15(2) . . . . ?
O3 C45 C44 S2 2.8(10) . . . . ?
O3 C45 C44 C46 -177.9(7) . . . 2_667 ?
O3 C66 C67 C68 -161.1(11) . . . . ?
O3 C66 C67 C71 73.5(15) . . . . ?
C53 C52 C51 C50 176.3(6) . . . . ?
C53 C52 S4 C49 -175.9(7) . . . . ?
C53 C54 C55 O4 6.8(10) . . . . ?
C53 C54 C55 C56 -175.2(6) . . . . ?
C61 C56 C57 Cl3 179.7(5) . . . . ?
C61 C56 C57 C58 -0.8(9) . . . . ?
C61 C56 C55 O4 176.5(6) . . . . ?
C61 C56 C55 C54 -1.4(6) . . . . ?
C61 C62 C63 C64 179.4(6) . . . . ?
C61 C62 C63 C65 -1.2(10) . . . . ?
C61 C62 C54 C53 175.3(6) . . . . ?
C61 C62 C54 C55 -2.1(7) . . . . ?
C61 C60 C59 C58 1.4(10) . . . . ?
C1 S1 C5 C6 -176.3(8) 2_766 . . . ?
C1 S1 C5 C4 -0.6(5) 2_766 . . . ?
C1 C2 C3 C1 3.4(10) . . . 2_766 ?
C1 C2 C3 C4 178.5(7) . . . . ?
C52 Se2 C49 C50 -1.1(5) . . . . ?
C52 Se2 C49 C48 179.9(9) . . . . ?
C52 C53 C54 C62 177.5(7) . . . . ?
C52 C53 C54 C55 -5.6(11) . . . . ?
C56 C61 C62 C63 -175.1(6) . . . . ?
C56 C61 C62 C54 1.2(7) . . . . ?
C56 C61 C60 C59 -1.3(9) . . . . ?
C56 C57 C58 Cl4 -179.5(5) . . . . ?
C56 C57 C58 C59 0.9(9) . . . . ?
C6 Se1 C9 C10 -172.6(7) . . . . ?
C6 Se1 C9 C8 2.4(5) . . . . ?
C6 C7 C8 C9 3.0(9) . . . . ?
C62 C61 C56 C57 179.5(6) . . . . ?
C62 C61 C56 C55 0.1(7) . . . . ?
C62 C61 C60 C59 -179.3(6) . . . . ?
C62 C54 C55 O4 -175.8(6) . . . . ?
C62 C54 C55 C56 2.2(6) . . . . ?
C2 O1 C23 C24 166.6(7) . . . . ?
C63 C62 C54 C53 -8.4(10) . . . . ?
C63 C62 C54 C55 174.2(6) . . . . ?
C7 N1 C4 C3 -178.3(8) . . . . ?
C7 N1 C4 C5 1.6(7) . . . . ?
C7 N1 C33 C34 -83.4(10) . . . . ?
C7 C6 C5 S1 -180.0(6) . . . . ?
C7 C6 C5 C4 4.1(7) . . . . ?
C7 C6 S3 C9 -0.7(5) . . . . ?
C7 C8 C9 Se1 -3.6(8) . . . . ?
C7 C8 C9 C10 172.0(6) . . . . ?
C7 C8 C9 S3 -3.6(8) . . . . ?
C60 C61 C56 C57 1.1(9) . . . . ?
C60 C61 C56 C55 -178.3(5) . . . . ?
C60 C61 C62 C63 3.1(11) . . . . ?
C60 C61 C62 C54 179.4(6) . . . . ?
C4 N1 C7 C6 1.1(7) . . . . ?
C4 N1 C7 C8 174.9(8) . . . . ?
C4 N1 C33 C34 88.8(10) . . . . ?
C54 C53 C52 Se2 -9.0(11) . . . . ?
C54 C53 C52 C51 173.9(7) . . . . ?
C54 C53 C52 S4 -9.0(11) . . . . ?
C54 C62 C63 C64 3.8(11) . . . . ?
C54 C62 C63 C65 -176.8(6) . . . . ?
C76 N4 C47 C46 -19.8(13) . . . . ?
C76 N4 C47 C48 163.0(7) . . . . ?
C76 N4 C50 C49 -165.2(6) . . . . ?
C76 N4 C50 C51 15.2(11) . . . . ?
C76 C77 C81 C82 172.2(14) . . . . ?
C76 C77 C79 C80 -86(2) . . . . ?
C47 N4 C76 C77 -78.9(9) . . . . ?
C47 N4 C50 C49 -0.5(7) . . . . ?
C47 N4 C50 C51 179.9(8) . . . . ?
C47 C46 C45 O3 0.0(13) . . . . ?
C47 C46 C45 C44 178.8(7) . . . . ?
C57 C56 C55 O4 -2.7(11) . . . . ?
C57 C56 C55 C54 179.3(6) . . . . ?
C57 C58 C59 C60 -1.2(10) . . . . ?
C13 C14 C15 Cl2 -178.0(7) . . . . ?
C13 C14 C15 C16 -2.2(15) . . . . ?
C13 C18 C17 C16 -0.3(14) . . . . ?
C46 C47 C48 S2 4.2(8) . . . 2_667 ?
C46 C47 C48 C49 -178.1(6) . . . . ?
C46 C45 C44 S2 -176.1(6) . . . . ?
C46 C45 C44 C46 3.2(12) . . . 2_667 ?
C3 C1 C2 O1 179.0(6) 2_766 . . . ?
C3 C1 C2 C3 -3.7(11) 2_766 . . . ?
C3 C4 C5 S1 -0.7(7) . . . . ?
C3 C4 C5 C6 176.3(5) . . . . ?
C11 C10 C9 Se1 5.1(12) . . . . ?
C11 C10 C9 C8 -169.7(7) . . . . ?
C11 C10 C9 S3 5.1(12) . . . . ?
C11 C19 C18 C13 1.4(9) . . . . ?
C11 C19 C18 C17 177.0(9) . . . . ?
C11 C19 C20 C21 -9.4(16) . . . . ?
C11 C19 C20 C22 176.6(10) . . . . ?
C55 C56 C57 Cl3 -1.1(9) . . . . ?
C55 C56 C57 C58 178.4(6) . . . . ?
C49 Se2 C52 C53 -175.9(7) . . . . ?
C49 Se2 C52 C51 1.3(5) . . . . ?
C49 C50 C51 C52 0.4(9) . . . . ?
C33 N1 C7 C6 174.8(6) . . . . ?
C33 N1 C7 C8 -11.4(12) . . . . ?
C33 N1 C4 C3 8.5(12) . . . . ?
C33 N1 C4 C5 -171.6(6) . . . . ?
C33 C34 C38 C39 -59.5(16) . . . . ?
C33 C34 C35 C36 -168.1(14) . . . . ?
C50 N4 C76 C77 81.4(9) . . . . ?
C50 N4 C47 C46 177.6(7) . . . . ?
C50 N4 C47 C48 0.5(7) . . . . ?
C50 C49 C48 S2 176.9(7) . . . 2_667 ?
C50 C49 C48 C47 0.0(8) . . . . ?
C50 C49 S4 C52 -1.1(5) . . . . ?
C5 C6 C7 N1 -3.2(7) . . . . ?
C5 C6 C7 C8 -178.5(6) . . . . ?
C5 C6 S3 C9 175.5(8) . . . . ?
C5 C4 C3 C1 1.9(8) . . . 2_766 ?
C5 C4 C3 C2 -173.5(7) . . . . ?
C45 O3 C66 C67 -177.3(10) . . . . ?
C48 S2 C44 C46 0.3(6) 2_667 . . 2_667 ?
C48 S2 C44 C45 179.6(7) 2_667 . . . ?
C48 C47 C46 C45 174.2(8) . . . . ?
C48 C47 C46 C44 -4.2(8) . . . 2_667 ?
C48 C49 C50 N4 0.3(7) . . . . ?
C48 C49 C50 C51 180.0(6) . . . . ?
C48 C49 S4 C52 179.9(9) . . . . ?
C14 C13 C12 O2 1.2(13) . . . . ?
C14 C13 C12 C11 -177.1(7) . . . . ?
C14 C13 C18 C19 176.8(7) . . . . ?
C14 C13 C18 C17 0.6(12) . . . . ?
C14 C15 C16 C17 2.5(16) . . . . ?
C10 C11 C12 O2 0.5(12) . . . . ?
C10 C11 C12 C13 178.8(7) . . . . ?
C10 C11 C19 C18 -179.6(7) . . . . ?
C10 C11 C19 C20 -2.7(14) . . . . ?
C10 C9 S3 C6 -172.6(7) . . . . ?
C12 C13 C14 Cl1 -1.7(11) . . . . ?
C12 C13 C14 C15 178.2(8) . . . . ?
C12 C13 C18 C19 -1.3(8) . . . . ?
C12 C13 C18 C17 -177.5(8) . . . . ?
C12 C11 C10 C9 -5.6(13) . . . . ?
C12 C11 C19 C18 -1.0(8) . . . . ?
C12 C11 C19 C20 175.9(9) . . . . ?
C44 C46 C45 O3 178.2(7) 2_667 . . . ?
C44 C46 C45 C44 -3.0(11) 2_667 . . . ?
C51 C52 S4 C49 1.3(5) . . . . ?
C8 C9 S3 C6 2.4(5) . . . . ?
C19 C11 C10 C9 172.8(7) . . . . ?
C19 C11 C12 O2 -178.1(7) . . . . ?
C19 C11 C12 C13 0.2(8) . . . . ?
C19 C18 C17 C16 -175.5(9) . . . . ?
C18 C13 C14 Cl1 -179.3(6) . . . . ?
C18 C13 C14 C15 0.6(12) . . . . ?
C18 C13 C12 O2 179.0(7) . . . . ?
C18 C13 C12 C11 0.7(8) . . . . ?
C18 C19 C20 C21 167.0(9) . . . . ?
C18 C19 C20 C22 -7.0(16) . . . . ?
C18 C17 C16 C15 -1.3(16) . . . . ?
C9 Se1 C6 C7 -0.7(5) . . . . ?
C9 Se1 C6 C5 175.5(8) . . . . ?
C23 O1 C2 C1 -77.7(7) . . . . ?
C23 O1 C2 C3 105.2(7) . . . . ?
C23 C24 C29 C30 -77.3(13) . . . . ?
C23 C24 C25 C26 -56.5(17) . . . . ?
C20 C19 C18 C13 -175.8(8) . . . . ?
C20 C19 C18 C17 -0.2(15) . . . . ?
C77 C81 C82 C84 -175.9(15) . . . . ?
C24 C29 C30 C31 165.7(10) . . . . ?
C24 C25 C26 C27 -174.0(13) . . . . ?
C81 C77 C79 C80 128.8(18) . . . . ?
C66 O3 C45 C46 -86.4(9) . . . . ?
C66 O3 C45 C44 94.8(9) . . . . ?
C66 C67 C68 C69 68.9(17) . . . . ?
C66 C67 C71 C88 -143.1(15) . . . . ?
C29 C24 C25 C26 171.0(13) . . . . ?
C67 C68 C69 C70 178.3(18) . . . . ?
C67 C71 C88 C73 80.3(19) . . . . ?
C25 C24 C29 C30 53.9(14) . . . . ?
C68 C67 C71 C88 83.2(17) . . . . ?
C38 C34 C35 C36 24(3) . . . . ?
C38 C39 C40 C41 -55.0(18) . . . . ?
C35 C36 C37 C87 52(3) . . . . ?
C35 C34 C38 C39 110.5(17) . . . . ?
C40 C41 C42 C43 180.0(16) . . . . ?
C40 C39 C38 C34 -178.2(11) . . . . ?
C30 C31 C85 C86 150(7) . . . . ?
C37 C36 C35 C34 -151.7(18) . . . . ?
C79 C77 C81 C82 -38(2) . . . . ?
C71 C67 C68 C69 -164.8(13) . . . . ?
C42 C41 C40 C39 -174.6(13) . . . . ?
C28 C27 C26 C25 178.3(14) . . . . ?
C74 C73 C88 C71 -176(2) . . . . ?
C85 C31 C30 C29 -170.8(15) . . . . ?
S3 C6 C7 N1 174.2(5) . . . . ?
S3 C6 C7 C8 -1.1(8) . . . . ?
S3 C6 C5 S1 3.6(13) . . . . ?
S3 C6 C5 C4 -172.3(6) . . . . ?
S4 C52 C51 C50 -1.2(8) . . . . ?
S4 C49 C50 N4 -179.1(4) . . . . ?
S4 C49 C50 C51 0.6(8) . . . . ?
S4 C49 C48 S2 -4.0(14) . . . 2_667 ?
S4 C49 C48 C47 179.1(7) . . . . ?

_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 0.576 -0.060 0.000 1122.8 62.6 ?
2 0.188 0.747 0.737 10.9 0.0 ?
3 0.812 0.253 0.263 10.9 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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 1.727
_oxdiff_exptl_absorpt_empirical_full_min 0.581

# start Validation Reply Form
_vrf_PLAT934_exp_28566_auto      
;
PROBLEM: Number of (Iobs-Icalc)/Sigma(W) > 10 Outliers ..         15 Check 
RESPONSE: These are low angle reflections that seem to be influenced by the 
beamstop. Removing the reflections from the refinement does not noticably 
influence the final result.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_exp_4117_auto_sq
_database_code_depnum_ccdc_archive 'CCDC 2131930'
loop_
_audit_author_name
_audit_author_address
'Ruochuan Liao'
;Chinese Academy of Science
China
;
_audit_update_record             
;
2022-07-07 deposited with the CCDC.	2022-10-10 downloaded from the CCDC.
;
_audit_creation_date             2021-11-24
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C58 H16 Cl4 N6 O4 S3 Se, C78 H60 Cl4 N6 O4 S3 Se'
_chemical_formula_sum            'C131 H109 Cl8 N12 O8 S6 Se2'
_chemical_formula_weight         2613.18
_chemical_melting_point          ?
_chemical_oxdiff_formula         'c h o n s Se Cl'
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'
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'
Se Se -0.7943 1.1372 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   14.1732(3)
_cell_length_b                   15.6986(3)
_cell_length_c                   22.3448(4)
_cell_angle_alpha                80.066(2)
_cell_angle_beta                 73.691(2)
_cell_angle_gamma                74.133(2)
_cell_volume                     4565.10(17)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    19359
_cell_measurement_temperature    100.00(11)
_cell_measurement_theta_max      76.1110
_cell_measurement_theta_min      2.1230
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.565
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.43410
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.112a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    0.951
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1343
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0679
_diffrn_reflns_av_unetI/netI     0.0466
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.946
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            56385
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.946
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.136
_diffrn_reflns_theta_min         2.071
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(11)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.946
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -117.00 -38.00   0.50    0.34    --  -46.51 -47.00 161.00  158
  2  ω    -46.00  16.00   0.50    0.34    --  -46.51  47.00 -49.00  124
  3  ω     41.00 119.00   0.50    0.34    --   46.51  47.00 -49.00  156
  4  ω    -24.00  46.00   0.50    0.34    --   46.51 -47.00 161.00  140
  5  ω   -173.00-109.00   0.50    1.36    -- -104.50 -47.00 161.00  128
  6  ω    100.00 167.00   0.50    1.36    --  106.05  47.00 -49.00  134
  7  ω   -117.00 -88.00   0.50    0.34    --  -46.51-125.00  90.00   58
  8  ω    -33.00  -4.00   0.50    0.34    --  -46.51  38.00 120.00   58
  9  ω    -14.00  28.00   0.50    0.34    --  -46.51  19.00  90.00   84
 10  ω    -68.00 -38.00   0.50    0.34    --  -46.51  77.00   0.00   60
 11  ω      0.00  27.00   0.50    0.34    --  -46.51  19.00 120.00   54
 12  ω     31.00  93.00   0.50    0.34    --   46.51-125.00  30.00  124
 13  ω    -60.00 -34.00   0.50    1.36    -- -104.50  61.00 -90.00   52
 14  ω    -97.00 -35.00   0.50    1.36    -- -104.50 125.00  90.00  124
 15  ω   -118.00 -93.00   0.50    1.36    -- -104.50 -30.00-120.00   50
 16  ω    -87.00 -55.00   0.50    1.36    -- -104.50 125.00 150.00   64
 17  ω    -67.00 -35.00   0.50    1.36    -- -104.50  61.00  30.00   64
 18  ω   -161.00-101.00   0.50    1.36    -- -104.50 -30.00-180.00  120
 19  ω   -165.00-113.00   0.50    1.36    -- -104.50 -61.00 120.00  104
 20  ω   -127.00-101.00   0.50    1.36    -- -104.50 146.00 -93.91   52
 21  ω   -173.00-121.00   0.50    1.36    -- -104.50 -30.00-120.00  104
 22  ω    -80.00 -32.00   0.50    1.36    -- -104.50  77.00 120.00   96
 23  ω   -125.00 -93.00   0.50    1.36    -- -104.50 143.00  18.13   64
 24  ω    -70.00 -43.00   0.50    1.36    -- -104.50 143.00  18.13   54
 25  ω    -66.00 -33.00   0.50    1.36    -- -104.50  61.00   0.00   66
 26  ω    -63.00 -36.00   0.50    1.36    -- -104.50  61.00  60.00   54
 27  ω   -110.00 -52.00   0.50    1.36    -- -104.50 125.00 120.00  116
 28  ω   -128.00-102.00   0.50    1.36    -- -104.50 148.00-134.13   52
 29  ω     33.00  65.00   0.50    1.36    --  106.05 -77.00-150.00   64
 30  ω     58.00  93.00   0.50    1.36    --  106.05-125.00   0.00   70
 31  ω     73.00 108.00   0.50    1.36    --  106.05 -77.00 -90.00   70
 32  ω     94.00 178.00   0.50    1.36    --  106.05  15.00  30.00  168
 33  ω     71.00 102.00   0.50    1.36    --  106.05-125.00-120.00   62
 34  ω     57.00 101.00   0.50    1.36    --  106.05-125.00  30.00   88
 35  ω     33.00  63.00   0.50    1.36    --  106.05-125.00-120.00   60
 36  ω     38.00 112.00   0.50    1.36    --  106.05-125.00  90.00  148
 37  ω     37.00  64.00   0.50    1.36    --  106.05 -77.00 -90.00   54
 38  ω     35.00  90.00   0.50    1.36    --  106.05-125.00 -30.00  110
 39  ω     89.00 125.00   0.50    1.36    --  106.05-143.00-141.03   72
 40  ω     90.00 173.00   0.50    1.36    --  106.05  61.00-120.00  166
 41  ω     55.00  85.00   0.50    1.36    --  106.05-143.00-141.03   60
 42  ω     50.00  96.00   0.50    1.36    --  106.05-125.00  60.00   92
 43  ω     54.00 112.00   0.50    1.36    --  106.05-125.00 -60.00  116
 44  ω     33.00  87.00   0.50    1.36    --  106.05-125.00 120.00  108
 45  ω     42.00  71.00   0.50    1.36    --  106.05 -61.00  30.00   58
 46  ω     80.00 105.00   0.50    1.36    --  106.05 -95.00-150.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0593725000
_diffrn_orient_matrix_UB_12      -0.0731093000
_diffrn_orient_matrix_UB_13      0.0235534000
_diffrn_orient_matrix_UB_21      0.0809929000
_diffrn_orient_matrix_UB_22      -0.0537164000
_diffrn_orient_matrix_UB_23      0.0346603000
_diffrn_orient_matrix_UB_31      -0.0592546000
_diffrn_orient_matrix_UB_32      0.0478649000
_diffrn_orient_matrix_UB_33      0.0588245000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet R (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12763
_reflns_number_total             18292
_reflns_odcompleteness_completeness 99.29
_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 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         2.217
_refine_diff_density_min         -0.813
_refine_diff_density_rms         0.193
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.732
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     773
_refine_ls_number_reflns         18292
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.1761
_refine_ls_R_factor_gt           0.1416
_refine_ls_restrained_S_all      1.736
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3819
_refine_ls_wR_factor_ref         0.4272
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Shared sites
{S3, Se2}
{S4, Se1}
2. Restrained distances
 C43-C44
 1.45 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
C43 \\sim C44: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.005 within 2A
Uanis(S3) = Uanis(Se2)
Uanis(S4) = Uanis(Se1)
Uanis(C63) = Uanis(C68)
Uanis(C61) = Uanis(C43)
4. Others
 Fixed Sof: Se1(0.5) Se2(0.5) S3(0.5) S4(0.5) C68(0.5) C64(0.5)
5.a Ternary CH refined with riding coordinates:
 C24(H24), C30(H30), C35(H35)
5.b Secondary CH2 refined with riding coordinates:
 C23(H23A,H23B), C25(H25A,H25B), C26(H26A,H26B), C27(H27A,H27B), C28(H28A,
 H28B), C29(H29A,H29B), C31(H31A,H31B), C32(H32A,H32B), C33(H33A,H33B),
 C34(H34A,H34B), C44(H44A,H44B), C60(H60A,H60B)
5.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C6(H6), C13(H13), C15(H15), C45(H45), C47(H47), C53(H53), C55(H55)
5.d Idealised Me refined as rotating group:
 C61(H61A,H61B,H61C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Se1 Se 0.56661(9) 0.48997(8) 0.69934(4) 0.0674(3) Uani 0.5 1 d . . P . .
Se2 Se 0.59125(7) 0.81267(6) 0.48969(6) 0.0668(3) Uani 0.5 1 d . . P . .
Cl1 Cl -0.00903(14) 1.24895(11) 0.51493(13) 0.0884(7) Uani 1 1 d . . . . .
Cl2 Cl 0.31745(15) 1.05168(13) 0.37066(12) 0.0837(6) Uani 1 1 d . . . . .
Cl3 Cl 0.6732(2) 0.5816(2) 0.26521(9) 0.1007(8) Uani 1 1 d . . . . .
Cl4 Cl 0.80904(14) 0.41064(12) 0.46453(9) 0.0710(5) Uani 1 1 d . . . . .
S1 S 0.60751(19) 0.41036(15) 0.87679(8) 0.0824(6) Uani 1 1 d . . . . .
S2 S 1.13822(11) 0.35848(10) 0.57382(9) 0.0614(4) Uani 1 1 d . . . . .
S3 S 0.59125(7) 0.81267(6) 0.48969(6) 0.0668(3) Uani 0.5 1 d . . P . .
S4 S 0.56661(9) 0.48997(8) 0.69934(4) 0.0674(3) Uani 0.5 1 d . . P . .
O1 O 0.4382(4) 0.9328(3) 0.4628(3) 0.0763(14) Uani 1 1 d . . . . .
O2 O 0.6430(4) 0.4817(3) 0.5798(2) 0.0634(11) Uani 1 1 d . . . . .
O3 O 0.9350(4) 0.4702(3) 0.6310(3) 0.0666(12) Uani 1 1 d . . . . .
O4 O 0.3530(6) 0.6584(5) 0.9972(2) 0.0951(19) Uani 1 1 d . . . . .
N1 N 0.3483(9) 0.7715(6) 0.3853(4) 0.113(3) Uani 1 1 d . . . . .
N2 N 0.2509(6) 0.7829(5) 0.5796(4) 0.0834(19) Uani 1 1 d . . . . .
N3 N 0.0418(8) 1.0787(8) 0.7210(5) 0.135(4) Uani 1 1 d . . . . .
N4 N 0.2815(7) 0.8591(6) 0.7475(4) 0.113(3) Uani 1 1 d . . . . .
N5 N 0.4002(6) 0.6177(5) 0.8463(3) 0.085(2) Uani 1 1 d . . . . .
N6 N 0.7471(4) 0.6494(3) 0.6035(3) 0.0620(13) Uani 1 1 d . . . . .
C1 C 0.1028(5) 1.1667(4) 0.5081(5) 0.072(2) Uani 1 1 d . . . . .
C2 C 0.1564(6) 1.1458(5) 0.4514(5) 0.081(2) Uani 1 1 d . . . . .
H2 H 0.133386 1.175626 0.415465 0.097 Uiso 1 1 calc R U . . .
C3 C 0.2490(5) 1.0781(4) 0.4443(4) 0.0708(19) Uani 1 1 d . . . . .
C4 C 0.2772(5) 1.0353(4) 0.4989(4) 0.0683(19) Uani 1 1 d . . . . .
C5 C 0.2173(5) 1.0562(4) 0.5576(4) 0.0644(17) Uani 1 1 d . . . . .
C6 C 0.1282(5) 1.1243(4) 0.5645(5) 0.074(2) Uani 1 1 d . . . . .
H6 H 0.087592 1.140676 0.604376 0.088 Uiso 1 1 calc R U . . .
C7 C 0.3688(5) 0.9658(4) 0.5049(4) 0.0636(17) Uani 1 1 d . . . . .
C8 C 0.3613(4) 0.9434(4) 0.5716(4) 0.0647(17) Uani 1 1 d . . . . .
C9 C 0.2622(5) 0.9949(4) 0.6059(5) 0.075(2) Uani 1 1 d . . . . .
C10 C 0.2150(6) 0.9836(5) 0.6673(5) 0.083(2) Uani 1 1 d . . . . .
C11 C 0.2549(7) 0.9146(7) 0.7106(5) 0.100(3) Uani 1 1 d . . . . .
C12 C 0.1178(7) 1.0368(7) 0.6963(5) 0.102(3) Uani 1 1 d . . . . .
C13 C 0.4320(5) 0.8853(4) 0.6001(4) 0.0620(16) Uani 1 1 d . . . . .
H13 H 0.413971 0.882216 0.644613 0.074 Uiso 1 1 calc R U . . .
C14 C 0.5282(5) 0.8286(4) 0.5741(4) 0.0662(17) Uani 1 1 d . . . . .
C15 C 0.5815(5) 0.7726(4) 0.6163(4) 0.0632(16) Uani 1 1 d . . . . .
H15 H 0.559975 0.772964 0.660515 0.076 Uiso 1 1 calc R U . . .
C16 C 0.6693(5) 0.7167(4) 0.5852(4) 0.0648(17) Uani 1 1 d . . . . .
C17 C 0.6881(5) 0.7282(4) 0.5212(4) 0.0661(19) Uani 1 1 d . . . . .
C18 C 0.7800(5) 0.6687(4) 0.4966(4) 0.0613(15) Uani 1 1 d . . . . .
C19 C 0.8139(4) 0.6190(4) 0.5491(3) 0.0571(14) Uani 1 1 d . . . . .
C20 C 0.9076(5) 0.5536(4) 0.5320(4) 0.0592(15) Uani 1 1 d . . . . .
C21 C 0.9638(5) 0.4874(4) 0.5671(4) 0.0594(15) Uani 1 1 d . . . . .
C22 C 1.0567(5) 0.4373(4) 0.5341(4) 0.0621(16) Uani 1 1 d . . . . .
C23 C 0.7456(5) 0.6234(4) 0.6709(4) 0.0647(16) Uani 1 1 d . . . . .
H23A H 0.789327 0.562752 0.675344 0.078 Uiso 1 1 calc R U . . .
H23B H 0.675758 0.620969 0.694381 0.078 Uiso 1 1 calc R U . . .
C24 C 0.7808(7) 0.6853(6) 0.7003(5) 0.082(2) Uani 1 1 d . . . . .
H24 H 0.749684 0.747896 0.685647 0.098 Uiso 1 1 calc R U . . .
C25 C 0.8929(7) 0.6726(6) 0.6813(5) 0.091(3) Uani 1 1 d . . . . .
H25A H 0.915547 0.676941 0.634932 0.109 Uiso 1 1 calc R U . . .
H25B H 0.924653 0.611976 0.697660 0.109 Uiso 1 1 calc R U . . .
C26 C 0.9296(10) 0.7410(9) 0.7051(6) 0.114(4) Uani 1 1 d . . . . .
H26A H 0.903070 0.800868 0.685085 0.136 Uiso 1 1 calc R U . . .
H26B H 0.900091 0.741131 0.750802 0.136 Uiso 1 1 calc R U . . .
C27 C 0.7399(11) 0.6711(10) 0.7726(6) 0.121(4) Uani 1 1 d . . . . .
H27A H 0.776177 0.698717 0.792963 0.146 Uiso 1 1 calc R U . . .
H27B H 0.753942 0.606532 0.786463 0.146 Uiso 1 1 calc R U . . .
C28 C 0.6253(17) 0.7117(15) 0.7936(11) 0.200(9) Uani 1 1 d . . . . .
H28A H 0.590613 0.696776 0.765491 0.240 Uiso 1 1 calc R U . . .
H28B H 0.598612 0.685618 0.836643 0.240 Uiso 1 1 calc R U . . .
C29 C 0.8905(6) 0.3939(4) 0.6522(4) 0.0705(18) Uani 1 1 d . . . . .
H29A H 0.934801 0.342129 0.630227 0.085 Uiso 1 1 calc R U . . .
H29B H 0.823866 0.407478 0.642131 0.085 Uiso 1 1 calc R U . . .
C30 C 0.8775(8) 0.3714(6) 0.7227(5) 0.092(2) Uani 1 1 d . . . . .
H30 H 0.825812 0.422811 0.742475 0.110 Uiso 1 1 calc R U . . .
C31 C 0.9709(11) 0.3638(9) 0.7444(6) 0.127(4) Uani 1 1 d . . . . .
H31A H 0.952085 0.368709 0.790068 0.152 Uiso 1 1 calc R U . . .
H31B H 1.002926 0.413184 0.722836 0.152 Uiso 1 1 calc R U . . .
C32 C 0.8330(9) 0.2907(7) 0.7467(5) 0.096(3) Uani 1 1 d . . . . .
H32A H 0.881215 0.239513 0.725769 0.115 Uiso 1 1 calc R U . . .
H32B H 0.830283 0.277435 0.791990 0.115 Uiso 1 1 calc R U . . .
C33 C 0.3931(17) 0.7383(11) 0.9876(7) 0.158(7) Uani 1 1 d . . . . .
H33A H 0.438771 0.742668 0.945172 0.190 Uiso 1 1 calc R U . . .
H33B H 0.432673 0.733759 1.018679 0.190 Uiso 1 1 calc R U . . .
C34 C 0.7327(8) 0.2941(8) 0.7389(5) 0.102(3) Uani 1 1 d . . . . .
H34A H 0.737351 0.301219 0.693346 0.123 Uiso 1 1 calc R U . . .
H34B H 0.685969 0.348791 0.755916 0.123 Uiso 1 1 calc R U . . .
C35 C 0.6831(12) 0.2157(11) 0.7686(6) 0.130(4) Uani 1 1 d . . . . .
H35 H 0.684990 0.211062 0.813506 0.156 Uiso 1 1 calc R U . . .
C36 C 0.4259(7) 0.5802(6) 0.9958(3) 0.081(2) Uani 1 1 d . . . . .
C37 C 0.5496(7) 0.4569(6) 0.9466(3) 0.081(2) Uani 1 1 d . . . . .
C38 C 0.4706(7) 0.5370(6) 0.9435(3) 0.081(2) Uani 1 1 d . . . . .
C39 C 0.4610(7) 0.5550(6) 0.8786(3) 0.077(2) Uani 1 1 d . . . . .
C40 C 0.5287(7) 0.4946(6) 0.8394(3) 0.077(2) Uani 1 1 d . . . . .
C41 C 0.5130(7) 0.5207(6) 0.7797(4) 0.076(2) Uani 1 1 d . . . . .
C42 C 0.4339(7) 0.5962(6) 0.7844(3) 0.077(2) Uani 1 1 d . . . . .
C44 C 0.3012(9) 0.6790(10) 0.8701(5) 0.124(4) Uani 1 1 d D U . . .
H44A H 0.301158 0.699359 0.909624 0.148 Uiso 1 1 calc R U . . .
H44B H 0.291602 0.731978 0.839161 0.148 Uiso 1 1 calc R U . . .
C45 C 0.4078(6) 0.6343(5) 0.7282(3) 0.0678(17) Uani 1 1 d . . . . .
H45 H 0.353916 0.685300 0.725529 0.081 Uiso 1 1 calc R U . . .
C46 C 0.4676(6) 0.5912(5) 0.6772(3) 0.0609(15) Uani 1 1 d . . . . .
C47 C 0.4529(6) 0.6222(4) 0.6164(3) 0.0601(15) Uani 1 1 d . . . . .
H47 H 0.394411 0.669616 0.616681 0.072 Uiso 1 1 calc R U . . .
C48 C 0.5022(5) 0.6004(4) 0.5585(3) 0.0538(13) Uani 1 1 d . . . . .
C49 C 0.5985(5) 0.5320(4) 0.5422(3) 0.0540(13) Uani 1 1 d . . . . .
C50 C 0.6315(5) 0.5354(4) 0.4730(3) 0.0555(14) Uani 1 1 d . . . . .
C51 C 0.5565(6) 0.5990(5) 0.4481(3) 0.0616(16) Uani 1 1 d . . . . .
C52 C 0.4760(5) 0.6394(4) 0.4993(3) 0.0563(14) Uani 1 1 d . . . . .
C53 C 0.5694(7) 0.6146(5) 0.3826(3) 0.0694(19) Uani 1 1 d . . . . .
H53 H 0.520938 0.657426 0.364260 0.083 Uiso 1 1 calc R U . . .
C54 C 0.6569(7) 0.5641(6) 0.3459(3) 0.074(2) Uani 1 1 d . . . . .
C55 C 0.7293(6) 0.5025(6) 0.3698(3) 0.0714(19) Uani 1 1 d . . . . .
H55 H 0.787360 0.469835 0.342694 0.086 Uiso 1 1 calc R U . . .
C56 C 0.7168(6) 0.4883(5) 0.4351(3) 0.0624(16) Uani 1 1 d . . . . .
C57 C 0.3899(6) 0.7044(5) 0.4914(3) 0.0674(17) Uani 1 1 d . . . . .
C58 C 0.3706(7) 0.7393(6) 0.4309(4) 0.080(2) Uani 1 1 d . . . . .
C59 C 0.3123(7) 0.7475(5) 0.5432(4) 0.0701(19) Uani 1 1 d . . . . .
C60 C 1.0349(12) 0.7265(14) 0.6937(9) 0.167(7) Uani 1 1 d . . . . .
H60A H 1.064144 0.723764 0.648104 0.200 Uiso 1 1 calc R U . . .
H60B H 1.060639 0.667335 0.714911 0.200 Uiso 1 1 calc R U . . .
C61 C 1.0753(15) 0.7954(15) 0.7147(9) 0.174(4) Uani 1 1 d . . . . .
H61A H 1.048977 0.854930 0.695278 0.261 Uiso 1 1 calc R U . . .
H61B H 1.149456 0.780490 0.701691 0.261 Uiso 1 1 calc R U . . .
H61C H 1.053241 0.794644 0.760423 0.261 Uiso 1 1 calc R U . . .
C62 C 0.306(2) 0.8213(12) 0.9949(10) 0.192(9) Uani 1 1 d . . . . .
C67 C 0.603(2) 0.8090(14) 0.7925(12) 0.214(11) Uani 1 1 d . . . . .
C68 C 0.756(3) 0.136(3) 0.748(2) 0.190(7) Uani 0.5 1 d . . P . .
C63 C 1.0480(16) 0.2726(16) 0.7302(11) 0.190(7) Uani 1 1 d . . . . .
C64 C 0.576(2) 0.236(2) 0.7731(13) 0.132(9) Uani 0.5 1 d . . P . .
C43 C 0.2174(13) 0.6365(14) 0.8814(9) 0.174(4) Uani 1 1 d D U . . .
C66 C 0.219(2) 0.550(3) 0.8767(17) 0.31(2) Uani 1 1 d . . . . .
C65 C 0.121(2) 0.6991(19) 0.9150(12) 0.253(15) Uani 1 1 d . . . . .
C69 C 0.2577(19) 0.8346(16) 1.0526(9) 0.219(12) 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
Cl1 C1 1.737(6) . ?
Cl2 C3 1.714(9) . ?
Cl3 C54 1.735(6) . ?
Cl4 C56 1.721(8) . ?
S1 C37 1.728(7) . ?
S1 C40 1.741(9) . ?
S2 C18 1.714(8) 2_766 ?
S2 C22 1.752(6) . ?
S3 C14 1.874(8) . ?
S3 C17 1.834(6) . ?
S4 C41 1.835(8) . ?
S4 C46 1.907(7) . ?
O1 C7 1.220(9) . ?
O2 C49 1.234(8) . ?
O3 C21 1.371(9) . ?
O3 C29 1.451(9) . ?
O4 C33 1.474(18) . ?
O4 C36 1.370(11) . ?
N1 C58 1.145(10) . ?
N2 C59 1.105(11) . ?
N3 C12 1.142(12) . ?
N4 C11 1.152(13) . ?
N5 C39 1.367(11) . ?
N5 C42 1.398(9) . ?
N5 C44 1.482(14) . ?
N6 C16 1.402(8) . ?
N6 C19 1.382(9) . ?
N6 C23 1.486(10) . ?
C1 C2 1.327(13) . ?
C1 C6 1.411(13) . ?
C2 H2 0.9500 . ?
C2 C3 1.434(10) . ?
C3 C4 1.395(12) . ?
C4 C5 1.386(12) . ?
C4 C7 1.472(9) . ?
C5 C6 1.404(9) . ?
C5 C9 1.478(11) . ?
C6 H6 0.9500 . ?
C7 C8 1.452(11) . ?
C8 C9 1.484(10) . ?
C8 C13 1.379(10) . ?
C9 C10 1.352(13) . ?
C10 C11 1.429(14) . ?
C10 C12 1.439(11) . ?
C13 H13 0.9500 . ?
C13 C14 1.435(9) . ?
C14 C15 1.408(10) . ?
C15 H15 0.9500 . ?
C15 C16 1.390(10) . ?
C16 C17 1.367(12) . ?
C17 C18 1.407(9) . ?
C18 C19 1.419(10) . ?
C19 C20 1.438(9) . ?
C20 C21 1.394(9) . ?
C20 C22 1.418(11) 2_766 ?
C21 C22 1.407(10) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.514(11) . ?
C24 H24 1.0000 . ?
C24 C25 1.491(13) . ?
C24 C27 1.554(16) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.538(14) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C60 1.401(19) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.54(2) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C67 1.47(3) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.525(13) . ?
C30 H30 1.0000 . ?
C30 C31 1.501(16) . ?
C30 C32 1.518(15) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C63 1.57(3) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C34 1.466(15) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C62 1.53(3) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.543(18) . ?
C35 H35 1.0000 . ?
C35 C68 1.44(5) . ?
C35 C64 1.44(3) . ?
C36 C37 1.413(10) 2_667 ?
C36 C38 1.361(10) . ?
C37 C38 1.443(12) . ?
C38 C39 1.466(9) . ?
C39 C40 1.380(12) . ?
C40 C41 1.387(10) . ?
C41 C42 1.386(12) . ?
C42 C45 1.397(10) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 C43 1.459(10) . ?
C45 H45 0.9500 . ?
C45 C46 1.373(10) . ?
C46 C47 1.416(9) . ?
C47 H47 0.9500 . ?
C47 C48 1.339(9) . ?
C48 C49 1.484(10) . ?
C48 C52 1.461(8) . ?
C49 C50 1.481(8) . ?
C50 C51 1.412(10) . ?
C50 C56 1.371(10) . ?
C51 C52 1.460(10) . ?
C51 C53 1.410(9) . ?
C52 C57 1.393(11) . ?
C53 H53 0.9500 . ?
C53 C54 1.398(13) . ?
C54 C55 1.364(13) . ?
C55 H55 0.9500 . ?
C55 C56 1.405(10) . ?
C57 C58 1.439(10) . ?
C57 C59 1.467(12) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C60 C61 1.54(2) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 C69 1.30(3) . ?
C43 C66 1.37(3) . ?
C43 C65 1.53(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
C37 S1 C40 89.7(4) . . ?
C18 S2 C22 89.9(3) 2_766 . ?
C17 S3 C14 84.4(3) . . ?
C41 S4 C46 85.4(3) . . ?
C21 O3 C29 114.1(5) . . ?
C36 O4 C33 113.6(11) . . ?
C39 N5 C42 105.4(7) . . ?
C39 N5 C44 129.7(7) . . ?
C42 N5 C44 122.6(7) . . ?
C16 N6 C23 120.8(6) . . ?
C19 N6 C16 106.6(6) . . ?
C19 N6 C23 132.6(5) . . ?
C2 C1 Cl1 118.6(6) . . ?
C2 C1 C6 124.5(7) . . ?
C6 C1 Cl1 116.8(7) . . ?
C1 C2 H2 120.0 . . ?
C1 C2 C3 119.9(8) . . ?
C3 C2 H2 120.0 . . ?
C2 C3 Cl2 119.5(7) . . ?
C4 C3 Cl2 123.3(5) . . ?
C4 C3 C2 117.2(8) . . ?
C3 C4 C7 128.3(8) . . ?
C5 C4 C3 121.4(6) . . ?
C5 C4 C7 110.3(7) . . ?
C4 C5 C6 121.3(7) . . ?
C4 C5 C9 108.8(6) . . ?
C6 C5 C9 129.9(8) . . ?
C1 C6 H6 122.2 . . ?
C5 C6 C1 115.6(8) . . ?
C5 C6 H6 122.2 . . ?
O1 C7 C4 127.7(8) . . ?
O1 C7 C8 126.0(6) . . ?
C8 C7 C4 106.4(6) . . ?
C7 C8 C9 108.1(6) . . ?
C13 C8 C7 127.6(6) . . ?
C13 C8 C9 124.3(8) . . ?
C5 C9 C8 105.9(7) . . ?
C10 C9 C5 125.2(7) . . ?
C10 C9 C8 128.5(7) . . ?
C9 C10 C11 123.4(7) . . ?
C9 C10 C12 124.4(8) . . ?
C11 C10 C12 112.1(9) . . ?
N4 C11 C10 176.1(10) . . ?
N3 C12 C10 177.8(14) . . ?
C8 C13 H13 114.5 . . ?
C8 C13 C14 131.0(7) . . ?
C14 C13 H13 114.5 . . ?
C13 C14 S3 128.5(6) . . ?
C15 C14 S3 113.9(5) . . ?
C15 C14 C13 117.5(7) . . ?
C14 C15 H15 124.2 . . ?
C16 C15 C14 111.6(7) . . ?
C16 C15 H15 124.2 . . ?
C15 C16 N6 135.3(8) . . ?
C17 C16 N6 109.6(6) . . ?
C17 C16 C15 115.1(6) . . ?
C16 C17 S3 115.0(5) . . ?
C16 C17 C18 108.5(6) . . ?
C18 C17 S3 136.5(7) . . ?
C17 C18 S2 140.7(6) . 2_766 ?
C17 C18 C19 105.9(7) . . ?
C19 C18 S2 113.3(5) . 2_766 ?
N6 C19 C18 109.3(5) . . ?
N6 C19 C20 137.5(6) . . ?
C18 C19 C20 113.2(6) . . ?
C21 C20 C19 132.8(7) . . ?
C21 C20 C22 118.7(6) . 2_766 ?
C22 C20 C19 108.5(6) 2_766 . ?
O3 C21 C20 124.0(6) . . ?
O3 C21 C22 118.9(6) . . ?
C20 C21 C22 117.1(7) . . ?
C20 C22 S2 114.9(5) 2_766 . ?
C21 C22 S2 121.1(6) . . ?
C21 C22 C20 124.0(6) . 2_766 ?
N6 C23 H23A 108.6 . . ?
N6 C23 H23B 108.6 . . ?
N6 C23 C24 114.5(6) . . ?
H23A C23 H23B 107.6 . . ?
C24 C23 H23A 108.6 . . ?
C24 C23 H23B 108.6 . . ?
C23 C24 H24 108.0 . . ?
C23 C24 C27 108.3(8) . . ?
C25 C24 C23 112.2(7) . . ?
C25 C24 H24 108.0 . . ?
C25 C24 C27 112.2(9) . . ?
C27 C24 H24 108.0 . . ?
C24 C25 H25A 108.9 . . ?
C24 C25 H25B 108.9 . . ?
C24 C25 C26 113.2(9) . . ?
H25A C25 H25B 107.8 . . ?
C26 C25 H25A 108.9 . . ?
C26 C25 H25B 108.9 . . ?
C25 C26 H26A 108.5 . . ?
C25 C26 H26B 108.5 . . ?
H26A C26 H26B 107.5 . . ?
C60 C26 C25 115.3(12) . . ?
C60 C26 H26A 108.5 . . ?
C60 C26 H26B 108.5 . . ?
C24 C27 H27A 109.2 . . ?
C24 C27 H27B 109.2 . . ?
C24 C27 C28 112.1(14) . . ?
H27A C27 H27B 107.9 . . ?
C28 C27 H27A 109.2 . . ?
C28 C27 H27B 109.2 . . ?
C27 C28 H28A 109.4 . . ?
C27 C28 H28B 109.4 . . ?
H28A C28 H28B 108.0 . . ?
C67 C28 C27 111(2) . . ?
C67 C28 H28A 109.4 . . ?
C67 C28 H28B 109.4 . . ?
O3 C29 H29A 109.7 . . ?
O3 C29 H29B 109.7 . . ?
O3 C29 C30 109.7(7) . . ?
H29A C29 H29B 108.2 . . ?
C30 C29 H29A 109.7 . . ?
C30 C29 H29B 109.7 . . ?
C29 C30 H30 106.0 . . ?
C31 C30 C29 114.3(9) . . ?
C31 C30 H30 106.0 . . ?
C31 C30 C32 112.3(9) . . ?
C32 C30 C29 111.4(8) . . ?
C32 C30 H30 106.0 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 C63 110.6(14) . . ?
H31A C31 H31B 108.1 . . ?
C63 C31 H31A 109.5 . . ?
C63 C31 H31B 109.5 . . ?
C30 C32 H32A 107.6 . . ?
C30 C32 H32B 107.6 . . ?
H32A C32 H32B 107.0 . . ?
C34 C32 C30 119.0(9) . . ?
C34 C32 H32A 107.6 . . ?
C34 C32 H32B 107.6 . . ?
O4 C33 H33A 109.7 . . ?
O4 C33 H33B 109.7 . . ?
O4 C33 C62 109.7(18) . . ?
H33A C33 H33B 108.2 . . ?
C62 C33 H33A 109.7 . . ?
C62 C33 H33B 109.7 . . ?
C32 C34 H34A 107.6 . . ?
C32 C34 H34B 107.6 . . ?
C32 C34 C35 119.1(10) . . ?
H34A C34 H34B 107.0 . . ?
C35 C34 H34A 107.6 . . ?
C35 C34 H34B 107.6 . . ?
C34 C35 H35 102.2 . . ?
C68 C35 C34 107(2) . . ?
C68 C35 H35 102.2 . . ?
C68 C35 C64 126(3) . . ?
C64 C35 C34 114.2(16) . . ?
C64 C35 H35 102.2 . . ?
O4 C36 C37 116.2(6) . 2_667 ?
C38 C36 O4 123.4(7) . . ?
C38 C36 C37 120.4(8) . 2_667 ?
C36 C37 S1 123.7(7) 2_667 . ?
C36 C37 C38 120.6(7) 2_667 . ?
C38 C37 S1 115.6(5) . . ?
C36 C38 C37 118.8(7) . . ?
C36 C38 C39 134.2(8) . . ?
C37 C38 C39 107.0(6) . . ?
N5 C39 C38 135.7(7) . . ?
N5 C39 C40 110.5(6) . . ?
C40 C39 C38 113.8(8) . . ?
C39 C40 S1 113.8(6) . . ?
C39 C40 C41 107.7(8) . . ?
C41 C40 S1 138.5(7) . . ?
C40 C41 S4 140.1(7) . . ?
C40 C41 C42 106.5(7) . . ?
C42 C41 S4 113.3(6) . . ?
N5 C42 C45 134.8(8) . . ?
C41 C42 N5 109.9(7) . . ?
C41 C42 C45 115.2(7) . . ?
N5 C44 H44A 109.2 . . ?
N5 C44 H44B 109.2 . . ?
H44A C44 H44B 107.9 . . ?
C43 C44 N5 111.9(13) . . ?
C43 C44 H44A 109.2 . . ?
C43 C44 H44B 109.2 . . ?
C42 C45 H45 123.2 . . ?
C46 C45 C42 113.6(7) . . ?
C46 C45 H45 123.2 . . ?
C45 C46 S4 112.4(5) . . ?
C45 C46 C47 121.0(7) . . ?
C47 C46 S4 126.7(5) . . ?
C46 C47 H47 112.5 . . ?
C48 C47 C46 134.9(7) . . ?
C48 C47 H47 112.5 . . ?
C47 C48 C49 125.4(5) . . ?
C47 C48 C52 128.2(6) . . ?
C52 C48 C49 106.3(5) . . ?
O2 C49 C48 126.0(5) . . ?
O2 C49 C50 126.4(6) . . ?
C48 C49 C50 107.7(5) . . ?
C51 C50 C49 108.0(6) . . ?
C56 C50 C49 130.3(6) . . ?
C56 C50 C51 121.7(6) . . ?
C50 C51 C52 109.5(5) . . ?
C53 C51 C50 119.3(7) . . ?
C53 C51 C52 131.2(7) . . ?
C51 C52 C48 108.4(6) . . ?
C57 C52 C48 126.9(6) . . ?
C57 C52 C51 124.7(6) . . ?
C51 C53 H53 121.6 . . ?
C54 C53 C51 116.9(7) . . ?
C54 C53 H53 121.6 . . ?
C53 C54 Cl3 117.4(7) . . ?
C55 C54 Cl3 118.6(7) . . ?
C55 C54 C53 124.0(6) . . ?
C54 C55 H55 120.6 . . ?
C54 C55 C56 118.9(7) . . ?
C56 C55 H55 120.6 . . ?
C50 C56 Cl4 122.4(5) . . ?
C50 C56 C55 119.2(7) . . ?
C55 C56 Cl4 118.4(6) . . ?
C52 C57 C58 123.0(7) . . ?
C52 C57 C59 123.8(6) . . ?
C58 C57 C59 113.1(7) . . ?
N1 C58 C57 174.5(12) . . ?
N2 C59 C57 175.7(8) . . ?
C26 C60 H60A 108.0 . . ?
C26 C60 H60B 108.0 . . ?
C26 C60 C61 117.1(14) . . ?
H60A C60 H60B 107.3 . . ?
C61 C60 H60A 108.0 . . ?
C61 C60 H60B 108.0 . . ?
C60 C61 H61A 109.5 . . ?
C60 C61 H61B 109.5 . . ?
C60 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C69 C62 C33 114.7(18) . . ?
C44 C43 C65 108.2(19) . . ?
C66 C43 C44 130(2) . . ?
C66 C43 C65 121(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cl1 C1 C2 C3 -179.9(5) . . . . ?
Cl1 C1 C6 C5 178.1(5) . . . . ?
Cl2 C3 C4 C5 -177.3(5) . . . . ?
Cl2 C3 C4 C7 3.3(10) . . . . ?
Cl3 C54 C55 C56 179.7(5) . . . . ?
S1 C37 C38 C36 -176.1(8) . . . . ?
S1 C37 C38 C39 1.2(11) . . . . ?
S1 C40 C41 S4 -4.4(18) . . . . ?
S1 C40 C41 C42 179.2(9) . . . . ?
S2 C18 C19 N6 175.9(4) 2_766 . . . ?
S2 C18 C19 C20 -2.6(7) 2_766 . . . ?
S3 C14 C15 C16 -0.7(8) . . . . ?
S3 C17 C18 S2 5.3(12) . . . 2_766 ?
S3 C17 C18 C19 -177.5(5) . . . . ?
S4 C41 C42 N5 -177.3(6) . . . . ?
S4 C41 C42 C45 1.1(10) . . . . ?
S4 C46 C47 C48 -6.8(12) . . . . ?
O1 C7 C8 C9 -176.4(7) . . . . ?
O1 C7 C8 C13 3.8(11) . . . . ?
O2 C49 C50 C51 177.2(6) . . . . ?
O2 C49 C50 C56 -2.3(10) . . . . ?
O3 C21 C22 S2 -3.6(8) . . . . ?
O3 C21 C22 C20 177.2(5) . . . 2_766 ?
O3 C29 C30 C31 -50.2(10) . . . . ?
O3 C29 C30 C32 -178.8(7) . . . . ?
O4 C33 C62 C69 77(3) . . . . ?
O4 C36 C38 C37 177.5(9) . . . . ?
O4 C36 C38 C39 1.2(19) . . . . ?
N5 C39 C40 S1 -178.5(7) . . . . ?
N5 C39 C40 C41 1.8(11) . . . . ?
N5 C42 C45 C46 176.2(10) . . . . ?
N5 C44 C43 C66 4(3) . . . . ?
N5 C44 C43 C65 171.4(15) . . . . ?
N6 C16 C17 S3 178.7(4) . . . . ?
N6 C16 C17 C18 -0.7(7) . . . . ?
N6 C19 C20 C21 7.2(13) . . . . ?
N6 C19 C20 C22 -173.6(7) . . . 2_766 ?
N6 C23 C24 C25 -75.6(9) . . . . ?
N6 C23 C24 C27 160.0(8) . . . . ?
C1 C2 C3 Cl2 -180.0(5) . . . . ?
C1 C2 C3 C4 1.5(10) . . . . ?
C2 C1 C6 C5 0.6(10) . . . . ?
C2 C3 C4 C5 1.1(9) . . . . ?
C2 C3 C4 C7 -178.2(6) . . . . ?
C3 C4 C5 C6 -3.0(9) . . . . ?
C3 C4 C5 C9 175.1(6) . . . . ?
C3 C4 C7 O1 0.6(11) . . . . ?
C3 C4 C7 C8 -179.5(6) . . . . ?
C4 C5 C6 C1 2.1(9) . . . . ?
C4 C5 C9 C8 7.5(7) . . . . ?
C4 C5 C9 C10 -166.1(8) . . . . ?
C4 C7 C8 C9 3.7(7) . . . . ?
C4 C7 C8 C13 -176.1(7) . . . . ?
C5 C4 C7 O1 -178.9(7) . . . . ?
C5 C4 C7 C8 1.0(7) . . . . ?
C5 C9 C10 C11 170.4(9) . . . . ?
C5 C9 C10 C12 -7.2(15) . . . . ?
C6 C1 C2 C3 -2.5(11) . . . . ?
C6 C5 C9 C8 -174.6(6) . . . . ?
C6 C5 C9 C10 11.8(12) . . . . ?
C7 C4 C5 C6 176.5(6) . . . . ?
C7 C4 C5 C9 -5.4(7) . . . . ?
C7 C8 C9 C5 -6.8(7) . . . . ?
C7 C8 C9 C10 166.6(8) . . . . ?
C7 C8 C13 C14 -3.1(12) . . . . ?
C8 C9 C10 C11 -1.8(15) . . . . ?
C8 C9 C10 C12 -179.4(9) . . . . ?
C8 C13 C14 S3 -1.1(11) . . . . ?
C8 C13 C14 C15 -176.7(7) . . . . ?
C9 C5 C6 C1 -175.6(7) . . . . ?
C9 C8 C13 C14 177.2(7) . . . . ?
C13 C8 C9 C5 173.0(6) . . . . ?
C13 C8 C9 C10 -13.6(13) . . . . ?
C13 C14 C15 C16 175.5(6) . . . . ?
C14 S3 C17 C16 1.1(5) . . . . ?
C14 S3 C17 C18 -179.7(7) . . . . ?
C14 C15 C16 N6 -179.1(7) . . . . ?
C14 C15 C16 C17 1.6(8) . . . . ?
C15 C16 C17 S3 -1.9(7) . . . . ?
C15 C16 C17 C18 178.7(6) . . . . ?
C16 N6 C19 C18 1.7(7) . . . . ?
C16 N6 C19 C20 179.7(7) . . . . ?
C16 N6 C23 C24 -79.5(8) . . . . ?
C16 C17 C18 S2 -175.5(6) . . . 2_766 ?
C16 C17 C18 C19 1.7(7) . . . . ?
C17 S3 C14 C13 -175.9(6) . . . . ?
C17 S3 C14 C15 -0.2(5) . . . . ?
C17 C18 C19 N6 -2.1(7) . . . . ?
C17 C18 C19 C20 179.3(5) . . . . ?
C18 S2 C22 C20 -2.6(5) 2_766 . . 2_766 ?
C18 S2 C22 C21 178.1(5) 2_766 . . . ?
C18 C19 C20 C21 -174.9(6) . . . . ?
C18 C19 C20 C22 4.3(7) . . . 2_766 ?
C19 N6 C16 C15 -179.9(7) . . . . ?
C19 N6 C16 C17 -0.6(7) . . . . ?
C19 N6 C23 C24 101.1(8) . . . . ?
C19 C20 C21 O3 1.6(11) . . . . ?
C19 C20 C21 C22 -176.8(6) . . . . ?
C20 C21 C22 S2 175.0(5) . . . . ?
C20 C21 C22 C20 -4.3(10) . . . 2_766 ?
C21 O3 C29 C30 170.7(6) . . . . ?
C22 C20 C21 O3 -177.5(5) 2_766 . . . ?
C22 C20 C21 C22 4.0(9) 2_766 . . . ?
C23 N6 C16 C15 0.6(11) . . . . ?
C23 N6 C16 C17 179.9(5) . . . . ?
C23 N6 C19 C18 -178.9(6) . . . . ?
C23 N6 C19 C20 -0.8(12) . . . . ?
C23 C24 C25 C26 174.1(8) . . . . ?
C23 C24 C27 C28 -73.5(15) . . . . ?
C24 C25 C26 C60 174.0(13) . . . . ?
C24 C27 C28 C67 -77(2) . . . . ?
C25 C24 C27 C28 162.1(13) . . . . ?
C25 C26 C60 C61 177.9(15) . . . . ?
C27 C24 C25 C26 -63.7(12) . . . . ?
C29 O3 C21 C20 100.8(7) . . . . ?
C29 O3 C21 C22 -80.7(7) . . . . ?
C29 C30 C31 C63 -77.3(14) . . . . ?
C29 C30 C32 C34 -60.8(12) . . . . ?
C30 C32 C34 C35 -174.3(10) . . . . ?
C31 C30 C32 C34 169.6(10) . . . . ?
C32 C30 C31 C63 50.9(16) . . . . ?
C32 C34 C35 C68 -53(2) . . . . ?
C32 C34 C35 C64 164.0(16) . . . . ?
C33 O4 C36 C37 87.6(12) . . . 2_667 ?
C33 O4 C36 C38 -95.2(12) . . . . ?
C36 O4 C33 C62 -175.7(11) . . . . ?
C36 C37 C38 C36 5.5(17) 2_667 . . . ?
C36 C37 C38 C39 -177.2(9) 2_667 . . . ?
C36 C38 C39 N5 -5(2) . . . . ?
C36 C38 C39 C40 175.2(11) . . . . ?
C37 S1 C40 C39 -0.4(8) . . . . ?
C37 S1 C40 C41 179.2(11) . . . . ?
C37 C36 C38 C37 -5.5(17) 2_667 . . . ?
C37 C36 C38 C39 178.2(11) 2_667 . . . ?
C37 C38 C39 N5 178.1(11) . . . . ?
C37 C38 C39 C40 -1.4(12) . . . . ?
C38 C39 C40 S1 1.2(11) . . . . ?
C38 C39 C40 C41 -178.5(8) . . . . ?
C39 N5 C42 C41 0.8(11) . . . . ?
C39 N5 C42 C45 -177.1(10) . . . . ?
C39 N5 C44 C43 -84.1(15) . . . . ?
C39 C40 C41 S4 175.2(8) . . . . ?
C39 C40 C41 C42 -1.2(11) . . . . ?
C40 S1 C37 C36 177.9(9) . . . 2_667 ?
C40 S1 C37 C38 -0.5(8) . . . . ?
C40 C41 C42 N5 0.2(11) . . . . ?
C40 C41 C42 C45 178.6(8) . . . . ?
C41 C42 C45 C46 -1.6(11) . . . . ?
C42 N5 C39 C38 178.8(11) . . . . ?
C42 N5 C39 C40 -1.6(11) . . . . ?
C42 N5 C44 C43 76.1(15) . . . . ?
C42 C45 C46 S4 1.4(9) . . . . ?
C42 C45 C46 C47 -178.7(7) . . . . ?
C44 N5 C39 C38 -18.4(19) . . . . ?
C44 N5 C39 C40 161.2(11) . . . . ?
C44 N5 C42 C41 -163.4(10) . . . . ?
C44 N5 C42 C45 18.7(17) . . . . ?
C45 C46 C47 C48 173.2(7) . . . . ?
C46 S4 C41 C40 -176.5(11) . . . . ?
C46 S4 C41 C42 -0.2(7) . . . . ?
C46 C47 C48 C49 -2.9(12) . . . . ?
C46 C47 C48 C52 179.5(7) . . . . ?
C47 C48 C49 O2 5.2(10) . . . . ?
C47 C48 C49 C50 -174.5(6) . . . . ?
C47 C48 C52 C51 175.4(6) . . . . ?
C47 C48 C52 C57 -4.4(11) . . . . ?
C48 C49 C50 C51 -3.1(6) . . . . ?
C48 C49 C50 C56 177.4(6) . . . . ?
C48 C52 C57 C58 179.8(7) . . . . ?
C48 C52 C57 C59 2.9(11) . . . . ?
C49 C48 C52 C51 -2.6(6) . . . . ?
C49 C48 C52 C57 177.7(6) . . . . ?
C49 C50 C51 C52 1.5(7) . . . . ?
C49 C50 C51 C53 -179.5(5) . . . . ?
C49 C50 C56 Cl4 -0.7(10) . . . . ?
C49 C50 C56 C55 178.4(6) . . . . ?
C50 C51 C52 C48 0.7(7) . . . . ?
C50 C51 C52 C57 -179.6(6) . . . . ?
C50 C51 C53 C54 0.8(9) . . . . ?
C51 C50 C56 Cl4 179.9(5) . . . . ?
C51 C50 C56 C55 -1.0(9) . . . . ?
C51 C52 C57 C58 0.0(11) . . . . ?
C51 C52 C57 C59 -176.8(6) . . . . ?
C51 C53 C54 Cl3 179.3(5) . . . . ?
C51 C53 C54 C55 -0.8(11) . . . . ?
C52 C48 C49 O2 -176.8(6) . . . . ?
C52 C48 C49 C50 3.5(6) . . . . ?
C52 C51 C53 C54 179.6(6) . . . . ?
C53 C51 C52 C48 -178.2(6) . . . . ?
C53 C51 C52 C57 1.6(11) . . . . ?
C53 C54 C55 C56 -0.2(11) . . . . ?
C54 C55 C56 Cl4 -179.8(5) . . . . ?
C54 C55 C56 C50 1.1(10) . . . . ?
C56 C50 C51 C52 -179.0(6) . . . . ?
C56 C50 C51 C53 0.0(9) . . . . ?

_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 4.156
_oxdiff_exptl_absorpt_empirical_full_min 0.530

# start Validation Reply Form
_vrf_PLAT234_exp_4117_auto_sq    
;
PROBLEM: Large Hirshfeld Difference C62      --C69      .       0.37 Ang.
RESPONSE: It should be related to expected disorder of carbon atoms in the alkyl 
side chains.  
;
# end Validation Reply Form
####################################################################### 
# 
# 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_lrc-q7-i_auto_sq
_database_code_depnum_ccdc_archive 'CCDC 2131929'
loop_
_audit_author_name
_audit_author_address
'Ruochuan Liao'
;Chinese Academy of Science
China
;
_audit_update_record             
;
2021-12-31 deposited with the CCDC.	2022-10-10 downloaded from the CCDC.
;
_audit_creation_date             2022-01-01
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C82 H76 Cl4 N6 O4 S3 Se, C68 H36 Cl4 N6 O4 S3 Se, C80 H62 Cl4 N6 O4 S3 Se'
_chemical_formula_sum            'C230 H172 Cl12 N18 O12 S9 Se3'
_chemical_formula_weight         4330.67
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N O S Se Cl'
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'
Se Se -0.7943 1.1372 '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                   13.5876(2)
_cell_length_b                   22.1745(3)
_cell_length_c                   26.3983(4)
_cell_angle_alpha                70.7660(10)
_cell_angle_beta                 85.9980(10)
_cell_angle_gamma                82.0080(10)
_cell_volume                     7434.40(19)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    36803
_cell_measurement_temperature    99.99(10)
_cell_measurement_theta_max      76.0540
_cell_measurement_theta_min      2.1090
_shelx_estimated_absorpt_T_max   0.889
_shelx_estimated_absorpt_T_min   0.714
_exptl_absorpt_coefficient_mu    2.403
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76796
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.112a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic dark blue'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    0.967
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2224
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0531
_diffrn_reflns_av_unetI/netI     0.0422
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.945
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            112468
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.945
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.126
_diffrn_reflns_theta_min         2.126
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.945
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     45.00  75.00   0.50    6.50    --  106.05 -67.00  15.00   60
  2  ω   -110.00 -38.00   0.50    1.35    --  -46.76 -67.00  15.00  144
  3  ω    -74.00 -33.00   0.50    6.50    -- -104.50  67.00 149.00   82
  4  ω    -68.00 -43.00   0.50    6.50    -- -104.50  61.00  30.00   50
  5  ω    -67.00 -40.00   0.50    6.50    -- -104.50  61.00   0.00   54
  6  ω    -66.00 -41.00   0.50    6.50    -- -104.50  61.00-180.00   50
  7  ω     93.00 178.00   0.50    6.00    --  106.05  30.00 -45.00  170
  8  ω    -60.00  19.00   0.50    1.35    --  -47.26  57.00  30.00  158
  9  ω    -94.00 -14.00   0.50    1.35    --  -47.26 125.00 150.00  160
 10  ω    -39.00   4.00   0.50    1.35    --  -47.26  38.00 -90.00   86
 11  ω    -51.00  19.00   0.50    1.35    --  -47.26  57.00 150.00  140
 12  ω    -89.00 -61.00   0.50    1.35    --  -47.26 125.00 -90.00   56
 13  ω    -43.00 -15.00   0.50    1.35    --  -47.26 125.00 -90.00   56
 14  ω   -119.00 -75.00   0.50    1.35    --  -47.26-125.00 -30.00   88
 15  ω    -10.00  16.00   0.50    1.35    --  -47.26  19.00 -60.00   52
 16  ω     -9.00  27.00   0.50    1.35    --  -47.26  19.00  60.00   72
 17  ω   -172.00-117.00   0.50    6.00    -- -104.50 -30.00-150.00  110
 18  ω    -77.00 -49.00   0.50    6.00    -- -104.50 125.00  30.00   56
 19  ω   -110.00 -37.00   0.50    6.00    -- -104.50 125.00 -60.00  146
 20  ω    -66.00 -34.00   0.50    6.00    -- -104.50 106.00-114.70   64
 21  ω   -109.00 -76.00   0.50    6.00    -- -104.50 114.00  97.87   66
 22  ω   -165.00 -95.00   0.50    6.00    -- -104.50 -30.00 120.00  140
 23  ω   -101.00 -41.00   0.50    6.00    -- -104.50  77.00  90.00  120
 24  ω   -108.00 -47.00   0.50    6.00    -- -104.50 110.00 -75.20  122
 25  ω   -107.00 -80.00   0.50    6.00    -- -104.50 106.00-114.70   54
 26  ω    -97.00 -37.00   0.50    6.00    -- -104.50 125.00 -30.00  120
 27  ω   -164.00 -88.00   0.50    6.00    -- -104.50 -61.00 -90.00  152
 28  ω     33.00  58.00   0.50    6.00    --  106.05 -61.00-150.00   50
 29  ω     85.00 112.00   0.50    6.00    --  106.05-125.00 150.00   54
 30  ω     33.00  75.00   0.50    6.00    --  106.05 -61.00 150.00   84
 31  ω     35.00  83.00   0.50    6.00    --  106.05-125.00 150.00   96
 32  ω     36.00 100.00   0.50    6.00    --  106.05 -95.00-120.00  128
 33  ω    153.00 178.00   0.50    6.00    --  106.05  15.00  60.00   50
 34  ω     85.00 141.00   0.50    6.00    --  106.05 125.00 -60.00  112
 35  ω     36.00  65.00   0.50    6.00    --  106.05 -61.00  60.00   58
 36  ω    114.00 149.00   0.50    6.00    --  106.05 125.00  60.00   70
 37  ω    138.00 175.00   0.50    6.00    --  106.05  45.00  30.00   74
 38  ω    101.00 127.00   0.50    6.00    --  106.05  45.00  30.00   52
 39  ω     86.00 112.00   0.50    6.00    --  106.05 125.00  60.00   52
 40  ω     49.00 111.00   0.50    6.00    --  106.05-125.00-150.00  124
 41  ω     34.00 112.00   0.50    6.00    --  106.05-125.00-180.00  156
 42  ω     74.00 112.00   0.50    6.00    --  106.05-125.00  60.00   76
 43  ω     94.00 144.00   0.50    6.00    --  106.05  15.00  60.00  100
 44  ω     76.00 101.00   0.50    6.00    --  106.05 -95.00-180.00   50
 45  ω     80.00 112.00   0.50    6.00    --  106.05-125.00  90.00   64
 46  ω     39.00  64.00   0.50    6.00    --  106.05 -61.00-180.00   50
 47  ω   -102.00 -77.00   0.50    1.35    --  -47.26 -30.00 154.00   50
 48  ω   -133.00-107.00   0.50    6.00    -- -104.50 -30.00-180.00   52
 49  ω    -26.00  -1.00   0.50    1.35    --  -47.26  30.00 -45.00   50
 50  ω   -102.00 -77.00   0.50    1.35    --  -47.26 -30.00 154.00   50
 51  ω    -26.00  -1.00   0.50    1.35    --  -47.26  30.00 -45.00   50
 52  ω   -102.00 -77.00   0.50    1.35    --  -47.26 -30.00 154.00   50
 53  ω   -102.00 -77.00   0.50    1.35    --  -47.26 -30.00 154.00   50
 54  ω   -157.00-132.00   0.50    6.00    -- -104.50 -30.00 154.00   50
 55  ω     54.00  79.00   0.50    1.35    --   47.26  30.00 -45.00   50
 56  ω    -26.00  -1.00   0.50    1.35    --  -47.26  30.00 -45.00   50
 57  ω     54.00  79.00   0.50    1.35    --   47.26  30.00 -45.00   50
 58  ω   -102.00 -77.00   0.50    1.35    --  -47.26 -30.00 154.00   50
 59  ω    -26.00  -1.00   0.50    1.35    --  -47.26  30.00 -45.00   50
 60  ω   -102.00 -77.00   0.50    1.35    --  -47.26 -30.00 154.00   50
 61  ω    -18.00   7.00   0.50    1.35    --   47.26 -30.00 154.00   50
 62  ω   -102.00 -77.00   0.50    1.35    --  -47.26 -30.00 154.00   50
 63  ω    -18.00   7.00   0.50    1.35    --   47.26 -30.00 154.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1084160000
_diffrn_orient_matrix_UB_12      -0.0007611000
_diffrn_orient_matrix_UB_13      0.0140579000
_diffrn_orient_matrix_UB_21      -0.0315332000
_diffrn_orient_matrix_UB_22      0.0583875000
_diffrn_orient_matrix_UB_23      0.0193837000
_diffrn_orient_matrix_UB_31      -0.0192008000
_diffrn_orient_matrix_UB_32      -0.0456949000
_diffrn_orient_matrix_UB_33      0.0570038000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet R (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                18300
_reflns_number_total             29749
_reflns_odcompleteness_completeness 99.55
_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 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.037
_refine_diff_density_min         -0.436
_refine_diff_density_rms         0.085
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.123
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1291
_refine_ls_number_reflns         29749
_refine_ls_number_restraints     149
_refine_ls_R_factor_all          0.1165
_refine_ls_R_factor_gt           0.0927
_refine_ls_restrained_S_all      1.142
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2827
_refine_ls_wR_factor_ref         0.3100
_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. Shared sites
{S02, Se02}
{S01, Se01}
{Se03, S03}
3. Restrained distances
 C37-C36
 1.5 with sigma of 0.01
4. Rigid bond restraints
 C70, C79
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
5. Uiso/Uaniso restraints and constraints
Uanis(C127) \\sim Ueq, Uanis(C126) \\sim Ueq, Uanis(C124) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(C81) \\sim Ueq, Uanis(C112) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C38) \\sim Ueq, Uanis(C37) \\sim Ueq, Uanis(C108) \\sim Ueq, Uanis(C116)
\\sim Ueq, Uanis(C27) \\sim Ueq, Uanis(C26) \\sim Ueq, Uanis(C77) \\sim Ueq,
Uanis(C113) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C71) \\sim Ueq, Uanis(C123) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C70) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C78) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C41) \\sim Ueq, Uanis(C40) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C72) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(S02) = Uanis(Se02)
Uanis(S01) = Uanis(Se01)
Uanis(Se03) = Uanis(S03)
6. Rigid body (RIGU) restrains
 C67, C68, C69, C71, C72, C113
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
7. Others
 Fixed Sof: Se01(0.5) Se02(0.5) C27(0.5) C123(0.5) S02(0.5) S01(0.5) Se03(0.5)
 S03(0.5)
8.a Ternary CH refined with riding coordinates:
 C105(H105), C35(H35), C115(H115), C75(H75), C24(H24), C67(H67)
8.b Secondary CH2 refined with riding coordinates:
 C114(H11A,H11B), C34(H34A,H34B), C104(H10A,H10B), C74(H74A,H74B), C66(H66A,
 H66B), C23(H23A,H23B), C02W(H02A,H02B), C106(H10C,H10D), C28(H28A,H28B),
 C25(H25A,H25B), C36(H36A,H36B), C32(H32A,H32B), C30(H30A,H30B), C31(H31A,H31B),
  C68(H68A,H68B), C107(H10E,H10F), C69(H69A,H69B), C29(H29A,H29B), C76(H76A,
 H76B), C109(H10G,H10H), C110(H11C,H11D), C111(H11E,H11F), C116(H11G,H11H),
 C40(H40A,H40B), C71(H71A,H71B), C37(H37A,H37B), C70(H70A,H70B), C81(H81A,H81B),
  C124(H12A,H12B), C126(H12F,H12G)
8.c Aromatic/amide H refined with riding coordinates:
 C91(H91), C62(H62), C8(H8), C89(H89), C10(H10), C103(H103), C65(H65),
 C53(H53), C100(H100), C51(H51), C22(H22), C19(H19)
8.d Idealised Me refined as rotating group:
 C33(H33A,H33B,H33C), C79(H79A,H79B,H79C), C127(H12C,H12D,H12E)
;
_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
Se01 Se 1.32457(4) 0.69605(3) 0.88180(2) 0.0792(2) Uani 0.5 1 d . . P A 3
Se02 Se 1.26263(4) 0.90578(3) 0.73259(3) 0.0871(2) Uani 0.5 1 d . . P B 3
S2 S 1.43625(8) 1.01438(5) 0.61135(4) 0.0902(3) Uani 1 1 d . . . . .
Cl5 Cl 1.66261(9) 0.99626(5) 0.78990(6) 0.1092(4) Uani 1 1 d . . . . .
Cl4 Cl 0.93630(11) 0.71541(6) 1.05701(5) 0.1133(4) Uani 1 1 d . . . . .
Cl3 Cl 1.08480(12) 0.81488(7) 1.05228(6) 0.1148(4) Uani 1 1 d . . . . .
Cl1 Cl 0.50213(10) 0.54292(6) 0.85764(8) 0.1255(5) Uani 1 1 d . . . . .
Cl6 Cl 1.71973(12) 0.99959(8) 0.67130(6) 0.1348(6) Uani 1 1 d . . . . .
Cl2 Cl 0.55786(15) 0.55886(8) 0.73776(9) 0.1459(6) Uani 1 1 d . . . . .
O5 O 1.0109(2) 0.53466(12) 1.09183(11) 0.0805(7) Uani 1 1 d . . . . .
O6 O 1.4341(2) 0.79089(13) 0.84729(12) 0.0847(7) Uani 1 1 d . . . . .
O2 O 0.6822(2) 0.74822(15) 0.87254(15) 0.0947(9) Uani 1 1 d . . . . .
O3 O 1.4336(2) 0.90332(15) 0.46950(12) 0.0964(9) Uani 1 1 d . . . . .
O1 O 1.1294(2) 1.03349(14) 0.91030(13) 0.0903(8) Uani 1 1 d . . . . .
O4 O 1.1995(2) 0.87258(14) 0.83448(13) 0.0922(8) Uani 1 1 d . . . . .
N7 N 1.1674(2) 0.56618(15) 0.86507(13) 0.0780(8) Uani 1 1 d . . . . .
N1 N 0.9743(3) 0.95487(16) 0.86524(16) 0.0849(9) Uani 1 1 d . . . . .
N4 N 1.3119(3) 0.87798(17) 0.59147(14) 0.0882(10) Uani 1 1 d . . . . .
N5 N 1.0176(3) 0.67361(19) 0.7570(2) 0.0962(11) Uani 1 1 d . . . . .
C82 C 1.0648(3) 0.53985(16) 1.00322(16) 0.0741(10) Uani 1 1 d . . . . .
C1 C 1.0744(3) 1.03689(18) 0.9966(2) 0.0830(11) Uani 1 1 d . . . . .
C84 C 1.0636(3) 0.52477(16) 0.95506(16) 0.0740(10) Uani 1 1 d . . . . .
C12 C 0.7026(3) 0.7374(2) 0.8312(2) 0.0826(11) Uani 1 1 d . . . . .
C86 C 1.1822(3) 0.59844(16) 0.93723(15) 0.0723(9) Uani 1 1 d . . . . .
C83 C 1.0037(3) 0.51582(16) 1.04799(16) 0.0741(10) Uani 1 1 d . . . . .
C85 C 1.1363(3) 0.55921(17) 0.91727(15) 0.0738(9) Uani 1 1 d . . . . .
C57 C 1.0421(3) 0.75895(17) 0.90682(17) 0.0778(10) Uani 1 1 d . . . . .
C87 C 1.2440(3) 0.63325(18) 0.89510(17) 0.0770(10) Uani 1 1 d . . . . .
C96 C 1.5048(3) 0.80678(19) 0.71154(16) 0.0781(10) Uani 1 1 d . . . . .
N6 N 0.8742(3) 0.63614(16) 0.90804(16) 0.0923(10) Uani 1 1 d . . . . .
C88 C 1.2327(3) 0.61291(18) 0.85178(18) 0.0806(11) Uani 1 1 d . . . . .
C93 C 1.4645(3) 0.80448(18) 0.80011(17) 0.0782(11) Uani 1 1 d . . . . .
C90 C 1.3376(3) 0.68948(19) 0.81146(17) 0.0781(10) Uani 1 1 d . . . . .
C61 C 1.0114(3) 0.6883(2) 0.7949(2) 0.0832(12) Uani 1 1 d . . . . .
C92 C 1.4496(3) 0.77517(18) 0.76023(16) 0.0756(10) Uani 1 1 d . . . . .
C7 C 0.9137(3) 0.91572(19) 0.8548(2) 0.0835(11) Uani 1 1 d . . . . .
C2 C 1.0634(3) 1.01713(19) 0.9533(2) 0.0832(11) Uani 1 1 d . . . . .
C91 C 1.3941(3) 0.72528(18) 0.76771(16) 0.0750(9) Uani 1 1 d . . . . .
H91 H 1.393809 0.712165 0.736908 0.090 Uiso 1 1 calc R U . . .
C62 C 0.9894(3) 0.73164(19) 0.95484(18) 0.0832(11) Uani 1 1 d . . . . .
H62 H 0.945559 0.700970 0.957085 0.100 Uiso 1 1 calc R U . . .
C56 C 1.1044(3) 0.80488(18) 0.90489(17) 0.0778(10) Uani 1 1 d . . . . .
C11 C 0.7667(3) 0.7710(2) 0.78556(19) 0.0840(11) Uani 1 1 d . . . . .
C94 C 1.5285(3) 0.85688(18) 0.77426(17) 0.0800(11) Uani 1 1 d . . . . .
C58 C 1.0468(3) 0.74814(17) 0.85478(17) 0.0778(10) Uani 1 1 d . . . . .
C59 C 0.9992(3) 0.70327(18) 0.84277(18) 0.0799(11) Uani 1 1 d . . . . .
C97 C 1.5148(3) 0.7928(2) 0.66411(17) 0.0861(12) Uani 1 1 d . . . . .
C55 C 1.1478(3) 0.82821(18) 0.85092(18) 0.0810(10) Uani 1 1 d . . . . .
C8 C 0.9026(3) 0.89414(19) 0.81174(19) 0.0828(11) Uani 1 1 d . . . . .
H8 H 0.937619 0.908380 0.778358 0.099 Uiso 1 1 calc R U . . .
C95 C 1.5521(3) 0.85759(19) 0.72218(17) 0.0818(11) Uani 1 1 d . . . . .
C3 C 0.9857(3) 0.98078(18) 0.95554(19) 0.0826(11) Uani 1 1 d . . . . .
C89 C 1.2845(3) 0.64315(19) 0.80500(18) 0.0820(10) Uani 1 1 d . . . . .
H89 H 1.283808 0.633408 0.772578 0.098 Uiso 1 1 calc R U . . .
C6 C 0.8525(3) 0.8897(2) 0.9004(2) 0.0874(12) Uani 1 1 d . . . . .
C45 C 1.4643(3) 0.9506(2) 0.48656(18) 0.0876(12) Uani 1 1 d . . . . .
C10 C 0.8197(3) 0.82071(19) 0.78352(18) 0.0824(11) Uani 1 1 d . . . . .
H10 H 0.852013 0.838888 0.749878 0.099 Uiso 1 1 calc R U . . .
C54 C 1.1130(3) 0.79209(18) 0.81940(17) 0.0789(10) Uani 1 1 d . . . . .
C103 C 1.5615(3) 0.89822(19) 0.79629(19) 0.0844(11) Uani 1 1 d . . . . .
H103 H 1.544230 0.896191 0.832267 0.101 Uiso 1 1 calc R U . . .
C5 C 0.8757(3) 0.91552(19) 0.93908(19) 0.0826(11) Uani 1 1 d . . . . .
C49 C 1.3067(3) 0.9142(2) 0.66256(18) 0.0887(12) Uani 1 1 d . . . . .
C46 C 1.4350(3) 0.9590(2) 0.53494(18) 0.0888(12) Uani 1 1 d . . . . .
C44 C 1.4722(3) 1.0094(2) 0.54777(17) 0.0857(11) Uani 1 1 d . . . . .
C4 C 0.9502(3) 0.95439(19) 0.9174(2) 0.0843(11) Uani 1 1 d . . . . .
C60 C 0.9306(3) 0.66643(18) 0.87998(19) 0.0856(11) Uani 1 1 d . . . . .
C50 C 1.2735(3) 0.8702(2) 0.64261(17) 0.0877(12) Uani 1 1 d . . . . .
C52 C 1.1970(3) 0.83790(19) 0.72658(18) 0.0826(11) Uani 1 1 d . . . . .
C14 C 0.6954(3) 0.6932(2) 0.7628(2) 0.0875(12) Uani 1 1 d . . . . .
C65 C 1.1185(4) 0.8216(2) 0.9484(2) 0.0957(13) Uani 1 1 d . . . . .
H65 H 1.163021 0.851767 0.946566 0.115 Uiso 1 1 calc R U . . .
C48 C 1.3669(3) 0.9513(2) 0.62226(18) 0.0874(12) Uani 1 1 d . . . . .
C63 C 1.0024(4) 0.7499(2) 0.9980(2) 0.0907(12) Uani 1 1 d . . . . .
C47 C 1.3702(3) 0.9278(2) 0.57955(18) 0.0870(12) Uani 1 1 d . . . . .
C98 C 1.4663(4) 0.7453(3) 0.65291(18) 0.0979(14) Uani 1 1 d . . . . .
C102 C 1.6211(3) 0.94335(19) 0.7642(2) 0.0913(13) Uani 1 1 d . . . . .
N8 N 1.4271(4) 0.7090(2) 0.64182(19) 0.1138(14) Uani 1 1 d . . . . .
C15 C 0.7637(3) 0.7436(2) 0.74307(19) 0.0877(12) Uani 1 1 d . . . . .
C53 C 1.1361(3) 0.79874(18) 0.76686(18) 0.0823(11) Uani 1 1 d . . . . .
H53 H 1.104419 0.771028 0.754204 0.099 Uiso 1 1 calc R U . . .
C100 C 1.6113(3) 0.9028(2) 0.68929(19) 0.0924(13) Uani 1 1 d . . . . .
H100 H 1.627480 0.904940 0.653199 0.111 Uiso 1 1 calc R U . . .
N9 N 1.6281(3) 0.8502(3) 0.58513(17) 0.1237(16) Uani 1 1 d . . . . .
C13 C 0.6646(3) 0.6872(2) 0.8147(2) 0.0905(13) Uani 1 1 d . . . . .
C51 C 1.2113(3) 0.8292(2) 0.67745(18) 0.0852(11) Uani 1 1 d . . . . .
H51 H 1.181646 0.798140 0.668021 0.102 Uiso 1 1 calc R U . . .
C64 C 1.0658(4) 0.7934(2) 0.99711(19) 0.0911(12) Uani 1 1 d . . . . .
C99 C 1.5783(4) 0.8257(3) 0.62088(18) 0.0977(13) Uani 1 1 d . . . . .
C114 C 1.1628(4) 0.5234(2) 0.8339(2) 0.0973(13) Uani 1 1 d . . . . .
H11A H 1.142227 0.549700 0.797137 0.117 Uiso 1 1 calc R U . . .
H11B H 1.110905 0.495049 0.850198 0.117 Uiso 1 1 calc R U . . .
C34 C 1.0263(3) 1.0000(2) 0.8226(2) 0.0930(12) Uani 1 1 d . . . . .
H34A H 1.065089 0.976667 0.800113 0.112 Uiso 1 1 calc R U . . .
H34B H 1.073665 1.018208 0.838643 0.112 Uiso 1 1 calc R U . . .
C101 C 1.6454(3) 0.9444(2) 0.7115(2) 0.0959(14) Uani 1 1 d . . . . .
N2 N 0.9446(4) 0.8371(3) 0.66421(18) 0.1186(14) Uani 1 1 d . . . . .
C104 C 1.0816(4) 0.4936(2) 1.1303(2) 0.0960(13) Uani 1 1 d . . . . .
H10A H 1.147097 0.488200 1.112338 0.115 Uiso 1 1 calc R U . . .
H10B H 1.059143 0.450678 1.146902 0.115 Uiso 1 1 calc R U . . .
C20 C 0.6008(4) 0.6078(2) 0.7676(3) 0.1093(17) Uani 1 1 d . . . . .
C16 C 0.8144(4) 0.7574(2) 0.6952(2) 0.0974(13) Uani 1 1 d . . . . .
C74 C 1.2745(4) 0.8476(3) 0.5567(2) 0.1040(15) Uani 1 1 d . . . . .
H74A H 1.280426 0.800583 0.575579 0.125 Uiso 1 1 calc R U . . .
H74B H 1.317875 0.854737 0.524092 0.125 Uiso 1 1 calc R U . . .
C66 C 1.5025(5) 0.8457(2) 0.4794(3) 0.1165(17) Uani 1 1 d . . . . .
H66A H 1.509121 0.824140 0.518590 0.140 Uiso 1 1 calc R U . . .
H66B H 1.568696 0.856553 0.463850 0.140 Uiso 1 1 calc R U . . .
C22 C 0.6051(3) 0.6420(2) 0.8445(2) 0.0978(14) Uani 1 1 d . . . . .
H22 H 0.585754 0.639070 0.880445 0.117 Uiso 1 1 calc R U . . .
C21 C 0.5741(4) 0.6012(2) 0.8208(3) 0.1116(18) Uani 1 1 d . . . . .
C19 C 0.6622(4) 0.6531(2) 0.7375(3) 0.1054(15) Uani 1 1 d . . . . .
H19 H 0.680773 0.656826 0.701311 0.126 Uiso 1 1 calc R U . . .
C18 C 0.8843(4) 0.8031(3) 0.67819(19) 0.0998(13) Uani 1 1 d . . . . .
C17 C 0.8054(5) 0.7250(3) 0.6566(3) 0.1210(18) Uani 1 1 d . . . . .
N3 N 0.8017(6) 0.7003(4) 0.6249(3) 0.159(2) Uani 1 1 d . . . . .
C105 C 1.0907(5) 0.5245(3) 1.1735(3) 0.1206(18) Uani 1 1 d . . . . .
H105 H 1.021242 0.535768 1.185498 0.145 Uiso 1 1 calc R U . . .
C35 C 0.9544(6) 1.0560(3) 0.7864(3) 0.135(2) Uani 1 1 d . . . . .
H35 H 0.901545 1.037393 0.773819 0.163 Uiso 1 1 calc R U . . .
C23 C 1.2167(4) 0.9869(3) 0.9165(3) 0.1221(19) Uani 1 1 d . . . . .
H23A H 1.200750 0.949780 0.906956 0.147 Uiso 1 1 calc R U . . .
H23B H 1.235749 0.970947 0.954570 0.147 Uiso 1 1 calc R U . . .
C115 C 1.2606(6) 0.4816(3) 0.8303(3) 0.129(2) Uani 1 1 d . . . . .
H115 H 1.306865 0.512422 0.808837 0.155 Uiso 1 1 calc R U . . .
C75 C 1.1688(5) 0.8703(4) 0.5396(3) 0.136(2) Uani 1 1 d . . . . .
H75 H 1.126272 0.861543 0.573132 0.164 Uiso 1 1 calc R U . . .
C02W C 1.1335(5) 0.5847(3) 1.1525(3) 0.130(2) Uani 1 1 d . . . . .
H02A H 1.124659 0.606238 1.180266 0.157 Uiso 1 1 calc R U . . .
H02B H 1.094971 0.612840 1.121097 0.157 Uiso 1 1 calc R U . . .
C24 C 1.3030(4) 1.0141(4) 0.8821(3) 0.131(2) Uani 1 1 d . . . . .
H24 H 1.318407 1.048806 0.895677 0.158 Uiso 1 1 calc R U . . .
C106 C 1.1403(7) 0.4740(4) 1.2218(3) 0.150(3) Uani 1 1 d . . . . .
H10C H 1.105947 0.435163 1.230135 0.180 Uiso 1 1 calc R U . . .
H10D H 1.209411 0.462249 1.210773 0.180 Uiso 1 1 calc R U . . .
C28 C 1.3945(5) 0.9648(4) 0.8937(4) 0.156(3) Uani 1 1 d . . . . .
H28A H 1.380331 0.927547 0.883738 0.187 Uiso 1 1 calc R U . . .
H28B H 1.449022 0.983853 0.869434 0.187 Uiso 1 1 calc R U . . .
C25 C 1.2866(7) 1.0460(5) 0.8249(4) 0.181(4) Uani 1 1 d . . . . .
H25A H 1.259184 1.015303 0.811387 0.217 Uiso 1 1 calc R U . . .
H25B H 1.233796 1.082621 0.821554 0.217 Uiso 1 1 calc R U . . .
C67 C 1.4653(8) 0.8012(4) 0.4545(4) 0.165(3) Uani 1 1 d . . . . .
H67 H 1.402170 0.786937 0.473601 0.198 Uiso 1 1 calc R U . . .
C36 C 0.9035(7) 1.0976(4) 0.8230(4) 0.175(4) Uani 1 1 d D . . . .
H36A H 0.885580 1.067337 0.858318 0.211 Uiso 1 1 calc R U . . .
H36B H 0.954092 1.122315 0.829324 0.211 Uiso 1 1 calc R U . . .
C32 C 1.6434(6) 0.8116(5) 1.0214(4) 0.163(3) Uani 1 1 d . . . . .
H32A H 1.702757 0.827845 1.000170 0.196 Uiso 1 1 calc R U . . .
H32B H 1.626699 0.775364 1.010890 0.196 Uiso 1 1 calc R U . . .
C30 C 1.5250(6) 0.8902(6) 0.9570(5) 0.197(4) Uani 1 1 d . . . . .
H30A H 1.511094 0.854592 0.944800 0.237 Uiso 1 1 calc R U . . .
H30B H 1.579463 0.910813 0.933728 0.237 Uiso 1 1 calc R U . . .
C31 C 1.5595(8) 0.8631(5) 1.0111(5) 0.197(4) Uani 1 1 d . . . . .
H31A H 1.502917 0.846142 1.034699 0.236 Uiso 1 1 calc R U . . .
H31B H 1.578584 0.898418 1.022013 0.236 Uiso 1 1 calc R U . . .
C68 C 1.5483(10) 0.7389(5) 0.4648(4) 0.186(3) Uani 1 1 d . . . . .
H68A H 1.527024 0.709506 0.447659 0.223 Uiso 1 1 calc R U . . .
H68B H 1.611515 0.753169 0.447062 0.223 Uiso 1 1 calc R U . . .
C107 C 1.1444(10) 0.4876(6) 1.2698(4) 0.202(5) Uani 1 1 d . . . . .
H10E H 1.169887 0.529575 1.261998 0.243 Uiso 1 1 calc R U . . .
H10F H 1.191254 0.454164 1.294136 0.243 Uiso 1 1 calc R U . . .
C33 C 1.6643(9) 0.7892(6) 1.0805(5) 0.207(4) Uani 1 1 d . . . . .
H33A H 1.733622 0.769716 1.086112 0.311 Uiso 1 1 calc R U . . .
H33B H 1.620113 0.757279 1.099906 0.311 Uiso 1 1 calc R U . . .
H33C H 1.652734 0.826019 1.093762 0.311 Uiso 1 1 calc R U . . .
C69 C 1.5661(12) 0.7039(5) 0.5202(5) 0.222(5) Uani 1 1 d . . . . .
H69A H 1.501141 0.696885 0.539191 0.267 Uiso 1 1 calc R U . . .
H69B H 1.598505 0.731042 0.535609 0.267 Uiso 1 1 calc R U . . .
C26 C 1.3648(10) 1.0698(7) 0.7899(6) 0.223(5) Uani 1 1 d . U . . .
C29 C 1.4315(8) 0.9400(6) 0.9486(5) 0.209(5) Uani 1 1 d . . . . .
H29A H 1.377888 0.920226 0.973188 0.251 Uiso 1 1 calc R U . . .
H29B H 1.446440 0.976836 0.958913 0.251 Uiso 1 1 calc R U . . .
C76 C 1.1364(8) 0.8318(6) 0.5076(4) 0.198(5) Uani 1 1 d . . . . .
H76A H 1.186385 0.830676 0.478643 0.237 Uiso 1 1 calc R U . . .
H76B H 1.072359 0.853005 0.490602 0.237 Uiso 1 1 calc R U . . .
C109 C 1.2460(5) 0.5797(4) 1.1352(4) 0.148(2) Uani 1 1 d . . . . .
H10G H 1.286963 0.558024 1.167256 0.177 Uiso 1 1 calc R U . . .
H10H H 1.258080 0.553616 1.110833 0.177 Uiso 1 1 calc R U . . .
C110 C 1.2768(7) 0.6480(5) 1.1062(5) 0.192(4) Uani 1 1 d . . . . .
H11C H 1.235131 0.669795 1.074413 0.231 Uiso 1 1 calc R U . . .
H11D H 1.264983 0.673918 1.130712 0.231 Uiso 1 1 calc R U . . .
C111 C 1.3815(9) 0.6447(6) 1.0891(8) 0.250(7) Uani 1 1 d . . . . .
H11E H 1.393419 0.618198 1.065034 0.299 Uiso 1 1 calc R U . . .
H11F H 1.423110 0.623364 1.120970 0.299 Uiso 1 1 calc R U . . .
C116 C 1.3118(8) 0.4477(5) 0.8888(5) 0.194(4) Uani 1 1 d . U . . .
H11G H 1.377047 0.424261 0.883255 0.233 Uiso 1 1 calc R U . . .
H11H H 1.324869 0.482226 0.902540 0.233 Uiso 1 1 calc R U . . .
C108 C 1.0433(14) 0.4900(10) 1.2974(7) 0.273(7) Uani 1 1 d . U . . .
C40 C 1.0139(8) 1.0953(4) 0.7365(4) 0.184(4) Uani 1 1 d . U . . .
H40A H 1.081951 1.097670 0.746225 0.220 Uiso 1 1 calc R U . . .
H40B H 0.979828 1.139582 0.720933 0.220 Uiso 1 1 calc R U . . .
C41 C 1.0168(14) 1.0525(8) 0.6916(6) 0.305(8) Uani 1 1 d . U . . .
C77 C 1.1238(16) 0.7593(10) 0.5451(10) 0.318(9) Uani 1 1 d . U . . .
C78 C 1.1543(9) 0.9501(9) 0.5095(7) 0.288(8) Uani 1 1 d . U . . .
C27 C 1.355(2) 1.0724(13) 0.7234(10) 0.195(8) Uani 0.5 1 d . U P C 1
C71 C 1.4466(11) 0.8288(6) 0.3961(5) 0.221(4) Uani 1 1 d . U . . .
H71A H 1.509805 0.825031 0.375709 0.265 Uiso 1 1 calc R U . . .
H71B H 1.421507 0.875145 0.387151 0.265 Uiso 1 1 calc R U . . .
C72 C 1.3602(18) 0.7896(9) 0.3771(8) 0.319(9) Uani 1 1 d . U . . .
C37 C 0.8138(11) 1.1434(8) 0.8024(7) 0.283(7) Uani 1 1 d D U . . .
H37A H 0.767629 1.122196 0.788425 0.340 Uiso 1 1 calc R U . . .
H37B H 0.833049 1.180920 0.772553 0.340 Uiso 1 1 calc R U . . .
C38 C 0.7612(17) 1.1664(10) 0.8480(9) 0.314(9) Uani 1 1 d . U . . .
C113 C 1.6332(15) 0.6358(7) 0.5322(7) 0.271(6) Uani 1 1 d . U . . .
C123 C 1.316(2) 1.1242(17) 0.7258(11) 0.227(10) Uani 0.5 1 d . U P C 2
S02 S 1.26263(4) 0.90578(3) 0.73259(3) 0.0871(2) Uani 0.5 1 d . . P B 4
S01 S 1.32457(4) 0.69605(3) 0.88180(2) 0.0792(2) Uani 0.5 1 d . . P A 4
Se03 Se 0.77479(4) 0.83232(3) 0.89224(3) 0.0876(2) Uani 0.5 1 d . . P D 5
C79 C 1.3687(13) 0.7458(9) 1.0010(7) 0.286(8) Uani 1 1 d . U . . .
H79A H 1.408171 0.728152 0.975392 0.429 Uiso 1 1 calc R U . . .
H79B H 1.372305 0.792127 0.990469 0.429 Uiso 1 1 calc R U . . .
H79C H 1.299360 0.738210 1.001009 0.429 Uiso 1 1 calc R U . . .
C70 C 1.4120(15) 0.7110(9) 1.0601(8) 0.288(8) Uani 1 1 d . U . . .
H70A H 1.485512 0.707143 1.057235 0.346 Uiso 1 1 calc R U . . .
H70B H 1.390065 0.738992 1.082224 0.346 Uiso 1 1 calc R U . . .
C81 C 1.2536(11) 0.4384(7) 0.7992(7) 0.237(5) Uani 1 1 d . U . . .
H81A H 1.231415 0.463678 0.762542 0.284 Uiso 1 1 calc R U . . .
H81B H 1.204715 0.408160 0.816606 0.284 Uiso 1 1 calc R U . . .
C112 C 1.3752(19) 0.3942(10) 0.7963(10) 0.340(10) Uani 1 1 d . U . . .
C124 C 1.2588(7) 0.4051(5) 0.9284(4) 0.169(3) Uani 1 1 d . U . . .
H12A H 1.248763 0.368527 0.916456 0.203 Uiso 1 1 calc R U . . .
H12B H 1.192635 0.427239 0.934072 0.203 Uiso 1 1 calc R U . . .
C127 C 1.3233(9) 0.4360(6) 1.0074(4) 0.211(5) Uani 1 1 d . U . . .
H12C H 1.391225 0.447420 1.003352 0.317 Uiso 1 1 calc R U . . .
H12D H 1.301909 0.424962 1.045231 0.317 Uiso 1 1 calc R U . . .
H12E H 1.278543 0.472597 0.985820 0.317 Uiso 1 1 calc R U . . .
C126 C 1.3206(12) 0.3764(7) 0.9878(6) 0.236(5) Uani 1 1 d . U . . .
H12F H 1.285317 0.343298 1.014636 0.284 Uiso 1 1 calc R U . . .
H12G H 1.388957 0.357037 0.982241 0.284 Uiso 1 1 calc R U . . .
S03 S 0.77479(4) 0.83232(3) 0.89224(3) 0.0876(2) Uani 0.5 1 d . . P D 6
S3 S 1.14727(7) 0.59451(4) 1.00221(4) 0.0772(3) Uani 1 1 d . . . . .
S1 S 0.83765(8) 0.91275(5) 1.00354(5) 0.0891(3) Uani 1 1 d . . . . .
C9 C 0.8347(3) 0.8495(2) 0.82286(19) 0.0828(11) 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
Se01 C87 1.820(4) . ?
Se01 C90 1.904(5) . ?
Se02 C49 1.860(5) . ?
Se02 C52 1.907(4) . ?
S2 C44 1.749(5) . ?
S2 C48 1.729(4) . ?
Cl5 C102 1.707(5) . ?
Cl4 C63 1.740(5) . ?
Cl3 C64 1.720(6) . ?
Cl1 C21 1.721(6) . ?
Cl6 C101 1.727(4) . ?
Cl2 C20 1.715(6) . ?
O5 C83 1.367(5) . ?
O5 C104 1.438(5) . ?
O6 C93 1.236(5) . ?
O2 C12 1.198(6) . ?
O3 C45 1.391(6) . ?
O3 C66 1.434(6) . ?
O1 C2 1.378(5) . ?
O1 C23 1.441(6) . ?
O4 C55 1.232(5) . ?
N7 C85 1.378(5) . ?
N7 C88 1.398(5) . ?
N7 C114 1.455(6) . ?
N1 C7 1.376(5) . ?
N1 C4 1.390(6) . ?
N1 C34 1.454(5) . ?
N4 C50 1.378(6) . ?
N4 C47 1.387(5) . ?
N4 C74 1.457(7) . ?
N5 C61 1.145(6) . ?
C82 C84 1.419(6) . ?
C82 C83 1.393(5) . ?
C82 S3 1.754(4) . ?
C1 C2 1.377(7) . ?
C1 C3 1.427(6) 2_777 ?
C1 S1 1.745(4) 2_777 ?
C84 C83 1.393(5) 2_767 ?
C84 C85 1.457(5) . ?
C12 C11 1.486(6) . ?
C12 C13 1.485(7) . ?
C86 C85 1.387(6) . ?
C86 C87 1.422(5) . ?
C86 S3 1.725(4) . ?
C57 C62 1.405(6) . ?
C57 C56 1.399(6) . ?
C57 C58 1.466(7) . ?
C87 C88 1.385(7) . ?
C87 S01 1.820(4) . ?
C96 C92 1.458(5) . ?
C96 C97 1.379(7) . ?
C96 C95 1.482(6) . ?
N6 C60 1.151(5) . ?
C88 C89 1.391(6) . ?
C93 C92 1.446(7) . ?
C93 C94 1.499(5) . ?
C90 C91 1.413(5) . ?
C90 C89 1.394(6) . ?
C90 S01 1.904(5) . ?
C61 C59 1.403(8) . ?
C92 C91 1.378(5) . ?
C7 C8 1.396(7) . ?
C7 C6 1.418(6) . ?
C2 C3 1.401(5) . ?
C91 H91 0.9500 . ?
C62 H62 0.9500 . ?
C62 C63 1.360(7) . ?
C56 C55 1.458(6) . ?
C56 C65 1.352(7) . ?
C11 C10 1.384(6) . ?
C11 C15 1.447(7) . ?
C94 C95 1.385(7) . ?
C94 C103 1.372(7) . ?
C58 C59 1.387(6) . ?
C58 C54 1.469(5) . ?
C59 C60 1.434(5) . ?
C97 C98 1.435(8) . ?
C97 C99 1.439(6) . ?
C55 C54 1.469(6) . ?
C8 H8 0.9500 . ?
C8 C9 1.394(5) . ?
C95 C100 1.400(5) . ?
C3 C4 1.457(7) . ?
C89 H89 0.9500 . ?
C6 C5 1.396(7) . ?
C6 Se03 1.835(5) . ?
C6 S03 1.835(5) . ?
C45 C46 1.374(7) . ?
C45 C44 1.387(5) 2_876 ?
C10 H10 0.9500 . ?
C10 C9 1.424(7) . ?
C54 C53 1.364(6) . ?
C103 H103 0.9500 . ?
C103 C102 1.395(5) . ?
C5 C4 1.390(5) . ?
C5 S1 1.727(5) . ?
C49 C50 1.388(7) . ?
C49 C48 1.403(5) . ?
C49 S02 1.860(5) . ?
C46 C44 1.433(7) . ?
C46 C47 1.459(6) . ?
C50 C51 1.393(5) . ?
C52 C53 1.428(5) . ?
C52 C51 1.370(7) . ?
C52 S02 1.907(4) . ?
C14 C15 1.490(6) . ?
C14 C13 1.374(7) . ?
C14 C19 1.408(7) . ?
C65 H65 0.9500 . ?
C65 C64 1.421(7) . ?
C48 C47 1.386(7) . ?
C63 C64 1.373(7) . ?
C98 N8 1.145(7) . ?
C102 C101 1.400(8) . ?
C15 C16 1.358(7) . ?
C53 H53 0.9500 . ?
C100 H100 0.9500 . ?
C100 C101 1.387(7) . ?
N9 C99 1.148(6) . ?
C13 C22 1.377(6) . ?
C51 H51 0.9500 . ?
C114 H11A 0.9900 . ?
C114 H11B 0.9900 . ?
C114 C115 1.528(9) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.555(8) . ?
N2 C18 1.150(6) . ?
C104 H10A 0.9900 . ?
C104 H10B 0.9900 . ?
C104 C105 1.529(8) . ?
C20 C21 1.392(9) . ?
C20 C19 1.397(8) . ?
C16 C18 1.427(7) . ?
C16 C17 1.447(10) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C74 C75 1.504(8) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C66 C67 1.509(10) . ?
C22 H22 0.9500 . ?
C22 C21 1.380(8) . ?
C19 H19 0.9500 . ?
C17 N3 1.149(8) . ?
C105 H105 1.0000 . ?
C105 C02W 1.452(9) . ?
C105 C106 1.518(10) . ?
C35 H35 1.0000 . ?
C35 C36 1.609(13) . ?
C35 C40 1.562(11) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.501(8) . ?
C115 H115 1.0000 . ?
C115 C116 1.634(13) . ?
C115 C81 1.467(13) . ?
C75 H75 1.0000 . ?
C75 C76 1.506(13) . ?
C75 C78 1.673(19) . ?
C02W H02A 0.9900 . ?
C02W H02B 0.9900 . ?
C02W C109 1.565(10) . ?
C24 H24 1.0000 . ?
C24 C28 1.513(10) . ?
C24 C25 1.459(11) . ?
C106 H10C 0.9900 . ?
C106 H10D 0.9900 . ?
C106 C107 1.402(13) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.470(14) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.401(13) . ?
C67 H67 1.0000 . ?
C67 C68 1.616(14) . ?
C67 C71 1.484(14) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.482(9) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C31 1.467(12) . ?
C32 C33 1.507(15) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.438(14) . ?
C30 C29 1.540(13) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C68 C69 1.431(14) . ?
C107 H10E 0.9900 . ?
C107 H10F 0.9900 . ?
C107 C108 1.512(19) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C69 C113 1.598(17) . ?
C26 C27 1.75(3) . ?
C26 C123 1.83(3) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C76 C77 1.61(2) . ?
C109 H10G 0.9900 . ?
C109 H10H 0.9900 . ?
C109 C110 1.557(12) . ?
C110 H11C 0.9900 . ?
C110 H11D 0.9900 . ?
C110 C111 1.461(15) . ?
C111 H11E 0.9900 . ?
C111 H11F 0.9900 . ?
C111 C70 1.518(19) . ?
C116 H11G 0.9900 . ?
C116 H11H 0.9900 . ?
C116 C124 1.393(12) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C41 1.74(2) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C71 C72 1.74(2) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.55(2) . ?
Se03 C9 1.892(5) . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C79 C70 1.61(2) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C81 C112 1.81(2) . ?
C124 H12A 0.9900 . ?
C124 H12B 0.9900 . ?
C124 C126 1.715(17) . ?
C127 H12C 0.9800 . ?
C127 H12D 0.9800 . ?
C127 H12E 0.9800 . ?
C127 C126 1.575(18) . ?
C126 H12F 0.9900 . ?
C126 H12G 0.9900 . ?
S03 C9 1.892(5) . ?

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
C87 Se01 C90 84.59(18) . . ?
C49 Se02 C52 84.4(2) . . ?
C48 S2 C44 89.8(2) . . ?
C83 O5 C104 114.4(3) . . ?
C45 O3 C66 114.6(4) . . ?
C2 O1 C23 112.4(4) . . ?
C85 N7 C88 105.5(3) . . ?
C85 N7 C114 129.4(3) . . ?
C88 N7 C114 122.6(4) . . ?
C7 N1 C4 105.9(3) . . ?
C7 N1 C34 121.9(4) . . ?
C4 N1 C34 129.6(4) . . ?
C50 N4 C47 106.2(4) . . ?
C50 N4 C74 121.8(3) . . ?
C47 N4 C74 130.6(4) . . ?
C84 C82 S3 114.9(3) . . ?
C83 C82 C84 124.0(3) . . ?
C83 C82 S3 121.0(3) . . ?
C2 C1 C3 123.2(4) . 2_777 ?
C2 C1 S1 122.1(3) . 2_777 ?
C3 C1 S1 114.7(4) 2_777 2_777 ?
C82 C84 C85 108.4(3) . . ?
C83 C84 C82 118.1(3) 2_767 . ?
C83 C84 C85 133.5(4) 2_767 . ?
O2 C12 C11 128.8(4) . . ?
O2 C12 C13 125.7(4) . . ?
C13 C12 C11 105.4(5) . . ?
C85 C86 C87 107.0(4) . . ?
C85 C86 S3 114.7(2) . . ?
C87 C86 S3 138.2(3) . . ?
O5 C83 C82 118.5(3) . . ?
O5 C83 C84 123.6(3) . 2_767 ?
C84 C83 C82 117.9(4) 2_767 . ?
N7 C85 C84 136.4(4) . . ?
N7 C85 C86 110.7(3) . . ?
C86 C85 C84 112.7(4) . . ?
C62 C57 C58 131.9(4) . . ?
C56 C57 C62 118.8(4) . . ?
C56 C57 C58 109.3(3) . . ?
C86 C87 Se01 139.2(4) . . ?
C86 C87 S01 139.2(4) . . ?
C88 C87 Se01 114.6(3) . . ?
C88 C87 C86 106.1(3) . . ?
C88 C87 S01 114.6(3) . . ?
C92 C96 C95 107.1(4) . . ?
C97 C96 C92 128.1(4) . . ?
C97 C96 C95 124.8(3) . . ?
C87 C88 N7 110.7(3) . . ?
C87 C88 C89 115.6(4) . . ?
C89 C88 N7 133.7(5) . . ?
O6 C93 C92 129.4(3) . . ?
O6 C93 C94 123.5(4) . . ?
C92 C93 C94 107.1(3) . . ?
C91 C90 Se01 127.2(3) . . ?
C91 C90 S01 127.2(3) . . ?
C89 C90 Se01 113.5(3) . . ?
C89 C90 C91 119.4(4) . . ?
C89 C90 S01 113.5(3) . . ?
N5 C61 C59 176.1(4) . . ?
C93 C92 C96 108.0(3) . . ?
C91 C92 C96 126.4(4) . . ?
C91 C92 C93 125.6(4) . . ?
N1 C7 C8 135.2(4) . . ?
N1 C7 C6 110.3(4) . . ?
C8 C7 C6 114.5(4) . . ?
O1 C2 C3 123.5(4) . . ?
C1 C2 O1 118.7(4) . . ?
C1 C2 C3 117.9(4) . . ?
C90 C91 H91 113.2 . . ?
C92 C91 C90 133.6(4) . . ?
C92 C91 H91 113.2 . . ?
C57 C62 H62 120.6 . . ?
C63 C62 C57 118.8(4) . . ?
C63 C62 H62 120.6 . . ?
C57 C56 C55 109.2(4) . . ?
C65 C56 C57 121.9(4) . . ?
C65 C56 C55 129.0(4) . . ?
C10 C11 C12 125.9(5) . . ?
C10 C11 C15 125.4(4) . . ?
C15 C11 C12 108.7(4) . . ?
C95 C94 C93 108.5(4) . . ?
C103 C94 C93 128.2(4) . . ?
C103 C94 C95 123.3(3) . . ?
C57 C58 C54 106.9(4) . . ?
C59 C58 C57 125.5(3) . . ?
C59 C58 C54 127.5(4) . . ?
C61 C59 C60 112.7(4) . . ?
C58 C59 C61 125.6(3) . . ?
C58 C59 C60 121.7(5) . . ?
C96 C97 C98 125.0(4) . . ?
C96 C97 C99 121.1(4) . . ?
C98 C97 C99 113.8(5) . . ?
O4 C55 C56 125.7(4) . . ?
O4 C55 C54 126.8(4) . . ?
C56 C55 C54 107.4(3) . . ?
C7 C8 H8 123.6 . . ?
C9 C8 C7 112.9(4) . . ?
C9 C8 H8 123.6 . . ?
C94 C95 C96 109.2(3) . . ?
C94 C95 C100 119.6(4) . . ?
C100 C95 C96 131.2(4) . . ?
C1 C3 C4 108.4(4) 2_777 . ?
C2 C3 C1 118.8(4) . 2_777 ?
C2 C3 C4 132.8(4) . . ?
C88 C89 C90 111.8(4) . . ?
C88 C89 H89 124.1 . . ?
C90 C89 H89 124.1 . . ?
C7 C6 Se03 113.7(4) . . ?
C7 C6 S03 113.7(4) . . ?
C5 C6 C7 105.9(4) . . ?
C5 C6 Se03 140.3(3) . . ?
C5 C6 S03 140.3(3) . . ?
C46 C45 O3 123.3(3) . . ?
C46 C45 C44 119.7(5) . 2_876 ?
C44 C45 O3 117.0(4) 2_876 . ?
C11 C10 H10 114.2 . . ?
C11 C10 C9 131.5(4) . . ?
C9 C10 H10 114.2 . . ?
C55 C54 C58 107.1(4) . . ?
C53 C54 C58 126.2(4) . . ?
C53 C54 C55 126.7(3) . . ?
C94 C103 H103 121.0 . . ?
C94 C103 C102 117.9(5) . . ?
C102 C103 H103 121.0 . . ?
C6 C5 S1 138.1(3) . . ?
C4 C5 C6 107.7(4) . . ?
C4 C5 S1 114.2(4) . . ?
C50 C49 Se02 113.4(3) . . ?
C50 C49 C48 107.1(5) . . ?
C50 C49 S02 113.4(3) . . ?
C48 C49 Se02 139.5(4) . . ?
C48 C49 S02 139.5(4) . . ?
C45 C46 C44 117.7(4) . . ?
C45 C46 C47 134.8(5) . . ?
C44 C46 C47 107.5(4) . . ?
C45 C44 S2 122.5(4) 2_876 . ?
C45 C44 C46 122.6(5) 2_876 . ?
C46 C44 S2 114.9(3) . . ?
N1 C4 C3 137.0(4) . . ?
N1 C4 C5 110.2(4) . . ?
C5 C4 C3 112.8(4) . . ?
N6 C60 C59 177.0(6) . . ?
N4 C50 C49 110.0(3) . . ?
N4 C50 C51 134.9(5) . . ?
C49 C50 C51 115.1(4) . . ?
C53 C52 Se02 126.5(4) . . ?
C53 C52 S02 126.5(4) . . ?
C51 C52 Se02 113.4(3) . . ?
C51 C52 C53 120.1(4) . . ?
C51 C52 S02 113.4(3) . . ?
C13 C14 C15 110.0(4) . . ?
C13 C14 C19 119.3(5) . . ?
C19 C14 C15 130.8(5) . . ?
C56 C65 H65 120.4 . . ?
C56 C65 C64 119.1(4) . . ?
C64 C65 H65 120.4 . . ?
C49 C48 S2 139.4(5) . . ?
C47 C48 S2 113.8(3) . . ?
C47 C48 C49 106.8(4) . . ?
C62 C63 Cl4 117.8(4) . . ?
C62 C63 C64 122.9(4) . . ?
C64 C63 Cl4 119.2(4) . . ?
N4 C47 C46 136.1(5) . . ?
C48 C47 N4 110.0(4) . . ?
C48 C47 C46 113.9(4) . . ?
N8 C98 C97 177.1(5) . . ?
C103 C102 Cl5 119.4(4) . . ?
C103 C102 C101 119.2(5) . . ?
C101 C102 Cl5 121.4(3) . . ?
C11 C15 C14 106.1(4) . . ?
C16 C15 C11 128.8(4) . . ?
C16 C15 C14 125.0(5) . . ?
C54 C53 C52 134.5(4) . . ?
C54 C53 H53 112.8 . . ?
C52 C53 H53 112.8 . . ?
C95 C100 H100 121.3 . . ?
C101 C100 C95 117.3(5) . . ?
C101 C100 H100 121.3 . . ?
C14 C13 C12 109.5(4) . . ?
C14 C13 C22 123.2(5) . . ?
C22 C13 C12 127.3(5) . . ?
C50 C51 H51 123.2 . . ?
C52 C51 C50 113.6(4) . . ?
C52 C51 H51 123.2 . . ?
C65 C64 Cl3 118.6(4) . . ?
C63 C64 Cl3 122.9(4) . . ?
C63 C64 C65 118.5(5) . . ?
N9 C99 C97 176.9(7) . . ?
N7 C114 H11A 108.7 . . ?
N7 C114 H11B 108.7 . . ?
N7 C114 C115 114.2(5) . . ?
H11A C114 H11B 107.6 . . ?
C115 C114 H11A 108.7 . . ?
C115 C114 H11B 108.7 . . ?
N1 C34 H34A 109.1 . . ?
N1 C34 H34B 109.1 . . ?
N1 C34 C35 112.6(4) . . ?
H34A C34 H34B 107.8 . . ?
C35 C34 H34A 109.1 . . ?
C35 C34 H34B 109.1 . . ?
C102 C101 Cl6 120.0(4) . . ?
C100 C101 Cl6 117.4(4) . . ?
C100 C101 C102 122.6(4) . . ?
O5 C104 H10A 110.0 . . ?
O5 C104 H10B 110.0 . . ?
O5 C104 C105 108.6(4) . . ?
H10A C104 H10B 108.3 . . ?
C105 C104 H10A 110.0 . . ?
C105 C104 H10B 110.0 . . ?
C21 C20 Cl2 119.4(4) . . ?
C21 C20 C19 121.9(5) . . ?
C19 C20 Cl2 118.7(6) . . ?
C15 C16 C18 124.5(5) . . ?
C15 C16 C17 122.8(5) . . ?
C18 C16 C17 112.7(5) . . ?
N4 C74 H74A 108.3 . . ?
N4 C74 H74B 108.3 . . ?
N4 C74 C75 116.0(6) . . ?
H74A C74 H74B 107.4 . . ?
C75 C74 H74A 108.3 . . ?
C75 C74 H74B 108.3 . . ?
O3 C66 H66A 109.8 . . ?
O3 C66 H66B 109.8 . . ?
O3 C66 C67 109.3(6) . . ?
H66A C66 H66B 108.3 . . ?
C67 C66 H66A 109.8 . . ?
C67 C66 H66B 109.8 . . ?
C13 C22 H22 120.8 . . ?
C13 C22 C21 118.3(6) . . ?
C21 C22 H22 120.8 . . ?
C20 C21 Cl1 120.9(5) . . ?
C22 C21 Cl1 119.3(6) . . ?
C22 C21 C20 119.8(5) . . ?
C14 C19 H19 121.3 . . ?
C20 C19 C14 117.5(6) . . ?
C20 C19 H19 121.3 . . ?
N2 C18 C16 176.1(6) . . ?
N3 C17 C16 177.2(8) . . ?
C104 C105 H105 106.1 . . ?
C02W C105 C104 112.6(6) . . ?
C02W C105 H105 106.1 . . ?
C02W C105 C106 116.5(6) . . ?
C106 C105 C104 108.8(6) . . ?
C106 C105 H105 106.1 . . ?
C34 C35 H35 108.9 . . ?
C34 C35 C36 107.1(6) . . ?
C34 C35 C40 109.1(6) . . ?
C36 C35 H35 108.9 . . ?
C40 C35 H35 108.9 . . ?
C40 C35 C36 113.7(7) . . ?
O1 C23 H23A 109.1 . . ?
O1 C23 H23B 109.1 . . ?
O1 C23 C24 112.6(5) . . ?
H23A C23 H23B 107.8 . . ?
C24 C23 H23A 109.1 . . ?
C24 C23 H23B 109.1 . . ?
C114 C115 H115 105.0 . . ?
C114 C115 C116 112.1(6) . . ?
C116 C115 H115 105.0 . . ?
C81 C115 C114 113.2(8) . . ?
C81 C115 H115 105.0 . . ?
C81 C115 C116 115.4(9) . . ?
C74 C75 H75 106.8 . . ?
C74 C75 C76 110.9(8) . . ?
C74 C75 C78 109.9(6) . . ?
C76 C75 H75 106.8 . . ?
C76 C75 C78 115.0(8) . . ?
C78 C75 H75 106.8 . . ?
C105 C02W H02A 108.2 . . ?
C105 C02W H02B 108.2 . . ?
C105 C02W C109 116.4(6) . . ?
H02A C02W H02B 107.4 . . ?
C109 C02W H02A 108.2 . . ?
C109 C02W H02B 108.2 . . ?
C23 C24 H24 104.9 . . ?
C23 C24 C28 110.1(6) . . ?
C28 C24 H24 104.9 . . ?
C25 C24 C23 117.5(6) . . ?
C25 C24 H24 104.9 . . ?
C25 C24 C28 113.4(7) . . ?
C105 C106 H10C 107.4 . . ?
C105 C106 H10D 107.4 . . ?
H10C C106 H10D 106.9 . . ?
C107 C106 C105 119.9(9) . . ?
C107 C106 H10C 107.4 . . ?
C107 C106 H10D 107.4 . . ?
C24 C28 H28A 107.7 . . ?
C24 C28 H28B 107.7 . . ?
H28A C28 H28B 107.1 . . ?
C29 C28 C24 118.3(8) . . ?
C29 C28 H28A 107.7 . . ?
C29 C28 H28B 107.7 . . ?
C24 C25 H25A 107.1 . . ?
C24 C25 H25B 107.1 . . ?
H25A C25 H25B 106.8 . . ?
C26 C25 C24 120.8(10) . . ?
C26 C25 H25A 107.1 . . ?
C26 C25 H25B 107.1 . . ?
C66 C67 H67 108.5 . . ?
C66 C67 C68 106.8(8) . . ?
C68 C67 H67 108.5 . . ?
C71 C67 C66 115.5(8) . . ?
C71 C67 H67 108.5 . . ?
C71 C67 C68 109.0(9) . . ?
C35 C36 H36A 107.9 . . ?
C35 C36 H36B 107.9 . . ?
H36A C36 H36B 107.2 . . ?
C37 C36 C35 117.5(10) . . ?
C37 C36 H36A 107.9 . . ?
C37 C36 H36B 107.9 . . ?
H32A C32 H32B 108.4 . . ?
C31 C32 H32A 110.1 . . ?
C31 C32 H32B 110.1 . . ?
C31 C32 C33 108.2(10) . . ?
C33 C32 H32A 110.1 . . ?
C33 C32 H32B 110.1 . . ?
H30A C30 H30B 107.4 . . ?
C31 C30 H30A 108.3 . . ?
C31 C30 H30B 108.3 . . ?
C31 C30 C29 115.9(10) . . ?
C29 C30 H30A 108.3 . . ?
C29 C30 H30B 108.3 . . ?
C32 C31 H31A 108.0 . . ?
C32 C31 H31B 108.0 . . ?
C30 C31 C32 117.4(10) . . ?
C30 C31 H31A 108.0 . . ?
C30 C31 H31B 108.0 . . ?
H31A C31 H31B 107.2 . . ?
C67 C68 H68A 108.6 . . ?
C67 C68 H68B 108.6 . . ?
H68A C68 H68B 107.6 . . ?
C69 C68 C67 114.6(9) . . ?
C69 C68 H68A 108.6 . . ?
C69 C68 H68B 108.6 . . ?
C106 C107 H10E 109.3 . . ?
C106 C107 H10F 109.3 . . ?
C106 C107 C108 111.5(11) . . ?
H10E C107 H10F 108.0 . . ?
C108 C107 H10E 109.3 . . ?
C108 C107 H10F 109.3 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C68 C69 H69A 108.3 . . ?
C68 C69 H69B 108.3 . . ?
C68 C69 C113 115.9(11) . . ?
H69A C69 H69B 107.4 . . ?
C113 C69 H69A 108.3 . . ?
C113 C69 H69B 108.3 . . ?
C25 C26 C27 115.8(13) . . ?
C25 C26 C123 110.3(13) . . ?
C28 C29 C30 115.1(10) . . ?
C28 C29 H29A 108.5 . . ?
C28 C29 H29B 108.5 . . ?
C30 C29 H29A 108.5 . . ?
C30 C29 H29B 108.5 . . ?
H29A C29 H29B 107.5 . . ?
C75 C76 H76A 109.4 . . ?
C75 C76 H76B 109.4 . . ?
C75 C76 C77 111.1(9) . . ?
H76A C76 H76B 108.0 . . ?
C77 C76 H76A 109.4 . . ?
C77 C76 H76B 109.4 . . ?
C02W C109 H10G 109.6 . . ?
C02W C109 H10H 109.6 . . ?
H10G C109 H10H 108.1 . . ?
C110 C109 C02W 110.3(7) . . ?
C110 C109 H10G 109.6 . . ?
C110 C109 H10H 109.6 . . ?
C109 C110 H11C 109.4 . . ?
C109 C110 H11D 109.4 . . ?
H11C C110 H11D 108.0 . . ?
C111 C110 C109 111.3(9) . . ?
C111 C110 H11C 109.4 . . ?
C111 C110 H11D 109.4 . . ?
C110 C111 H11E 109.3 . . ?
C110 C111 H11F 109.3 . . ?
C110 C111 C70 111.8(12) . . ?
H11E C111 H11F 107.9 . . ?
C70 C111 H11E 109.3 . . ?
C70 C111 H11F 109.3 . . ?
C115 C116 H11G 108.0 . . ?
C115 C116 H11H 108.0 . . ?
H11G C116 H11H 107.2 . . ?
C124 C116 C115 117.2(10) . . ?
C124 C116 H11G 108.0 . . ?
C124 C116 H11H 108.0 . . ?
C35 C40 H40A 110.9 . . ?
C35 C40 H40B 110.9 . . ?
C35 C40 C41 104.1(8) . . ?
H40A C40 H40B 109.0 . . ?
C41 C40 H40A 110.9 . . ?
C41 C40 H40B 110.9 . . ?
C67 C71 H71A 109.3 . . ?
C67 C71 H71B 109.3 . . ?
C67 C71 C72 111.4(12) . . ?
H71A C71 H71B 108.0 . . ?
C72 C71 H71A 109.3 . . ?
C72 C71 H71B 109.3 . . ?
C36 C37 H37A 109.7 . . ?
C36 C37 H37B 109.7 . . ?
C36 C37 C38 109.9(14) . . ?
H37A C37 H37B 108.2 . . ?
C38 C37 H37A 109.7 . . ?
C38 C37 H37B 109.7 . . ?
C49 S02 C52 84.4(2) . . ?
C87 S01 C90 84.59(18) . . ?
C6 Se03 C9 85.3(2) . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C70 C79 H79A 109.5 . . ?
C70 C79 H79B 109.5 . . ?
C70 C79 H79C 109.5 . . ?
C111 C70 C79 115.4(16) . . ?
C111 C70 H70A 108.4 . . ?
C111 C70 H70B 108.4 . . ?
C79 C70 H70A 108.4 . . ?
C79 C70 H70B 108.4 . . ?
H70A C70 H70B 107.5 . . ?
C115 C81 H81A 110.0 . . ?
C115 C81 H81B 110.0 . . ?
C115 C81 C112 108.4(11) . . ?
H81A C81 H81B 108.4 . . ?
C112 C81 H81A 110.0 . . ?
C112 C81 H81B 110.0 . . ?
C116 C124 H12A 109.4 . . ?
C116 C124 H12B 109.4 . . ?
C116 C124 C126 111.2(10) . . ?
H12A C124 H12B 108.0 . . ?
C126 C124 H12A 109.4 . . ?
C126 C124 H12B 109.4 . . ?
H12C C127 H12D 109.5 . . ?
H12C C127 H12E 109.5 . . ?
H12D C127 H12E 109.5 . . ?
C126 C127 H12C 109.5 . . ?
C126 C127 H12D 109.5 . . ?
C126 C127 H12E 109.5 . . ?
C124 C126 H12F 110.4 . . ?
C124 C126 H12G 110.4 . . ?
C127 C126 C124 106.4(10) . . ?
C127 C126 H12F 110.4 . . ?
C127 C126 H12G 110.4 . . ?
H12F C126 H12G 108.6 . . ?
C6 S03 C9 85.3(2) . . ?
C86 S3 C82 89.17(18) . . ?
C5 S1 C1 89.7(2) . 2_777 ?
C8 C9 C10 119.0(4) . . ?
C8 C9 Se03 113.6(4) . . ?
C8 C9 S03 113.6(4) . . ?
C10 C9 Se03 127.3(3) . . ?
C10 C9 S03 127.3(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Se01 C87 C88 N7 -178.2(2) . . . . ?
Se01 C87 C88 C89 0.2(5) . . . . ?
Se01 C90 C91 C92 -4.1(7) . . . . ?
Se01 C90 C89 C88 0.9(4) . . . . ?
Se02 C49 C50 N4 -177.9(3) . . . . ?
Se02 C49 C50 C51 1.8(5) . . . . ?
Se02 C49 C48 S2 -2.1(9) . . . . ?
Se02 C49 C48 C47 176.8(4) . . . . ?
Se02 C52 C53 C54 -6.7(7) . . . . ?
Se02 C52 C51 C50 2.0(5) . . . . ?
S2 C48 C47 N4 -179.4(3) . . . . ?
S2 C48 C47 C46 2.6(5) . . . . ?
Cl5 C102 C101 Cl6 0.6(5) . . . . ?
Cl5 C102 C101 C100 -178.8(3) . . . . ?
Cl4 C63 C64 Cl3 1.1(6) . . . . ?
Cl4 C63 C64 C65 -179.4(3) . . . . ?
Cl2 C20 C21 Cl1 2.1(6) . . . . ?
Cl2 C20 C21 C22 -177.5(4) . . . . ?
Cl2 C20 C19 C14 179.3(4) . . . . ?
O5 C104 C105 C02W -65.7(6) . . . . ?
O5 C104 C105 C106 163.6(5) . . . . ?
O6 C93 C92 C96 -177.3(4) . . . . ?
O6 C93 C92 C91 1.6(7) . . . . ?
O6 C93 C94 C95 177.8(4) . . . . ?
O6 C93 C94 C103 -1.7(6) . . . . ?
O2 C12 C11 C10 3.1(7) . . . . ?
O2 C12 C11 C15 -176.3(4) . . . . ?
O2 C12 C13 C14 173.8(4) . . . . ?
O2 C12 C13 C22 -4.2(7) . . . . ?
O3 C45 C46 C44 179.8(4) . . . . ?
O3 C45 C46 C47 -1.0(8) . . . . ?
O3 C66 C67 C68 177.5(6) . . . . ?
O3 C66 C67 C71 56.2(11) . . . . ?
O1 C2 C3 C1 176.0(4) . . . 2_777 ?
O1 C2 C3 C4 -3.3(7) . . . . ?
O1 C23 C24 C28 175.4(7) . . . . ?
O1 C23 C24 C25 -52.8(10) . . . . ?
O4 C55 C54 C58 -175.0(4) . . . . ?
O4 C55 C54 C53 3.9(7) . . . . ?
N7 C88 C89 C90 177.2(4) . . . . ?
N7 C114 C115 C116 46.7(7) . . . . ?
N7 C114 C115 C81 179.4(8) . . . . ?
N1 C7 C8 C9 174.7(4) . . . . ?
N1 C7 C6 C5 1.4(5) . . . . ?
N1 C7 C6 Se03 -176.0(3) . . . . ?
N1 C7 C6 S03 -176.0(3) . . . . ?
N1 C34 C35 C36 65.8(7) . . . . ?
N1 C34 C35 C40 -170.6(6) . . . . ?
N4 C50 C51 C52 177.1(5) . . . . ?
N4 C74 C75 C76 -175.6(6) . . . . ?
N4 C74 C75 C78 56.0(9) . . . . ?
C82 C84 C85 N7 -177.6(4) . . . . ?
C82 C84 C85 C86 -2.7(4) . . . . ?
C1 C2 C3 C1 -3.4(6) . . . 2_777 ?
C1 C2 C3 C4 177.3(4) . . . . ?
C1 C3 C4 N1 178.8(4) 2_777 . . . ?
C1 C3 C4 C5 -5.3(5) 2_777 . . . ?
C84 C82 C83 O5 -179.1(3) . . . . ?
C84 C82 C83 C84 -0.9(6) . . . 2_767 ?
C84 C82 S3 C86 0.0(3) . . . . ?
C12 C11 C10 C9 5.3(7) . . . . ?
C12 C11 C15 C14 0.9(4) . . . . ?
C12 C11 C15 C16 -176.7(4) . . . . ?
C12 C13 C22 C21 177.1(4) . . . . ?
C86 C87 C88 N7 -0.7(4) . . . . ?
C86 C87 C88 C89 177.6(3) . . . . ?
C86 C87 S01 C90 -176.0(4) . . . . ?
C83 O5 C104 C105 173.4(4) . . . . ?
C83 C82 C84 C83 1.0(6) . . . 2_767 ?
C83 C82 C84 C85 179.3(3) . . . . ?
C83 C82 S3 C86 -177.9(3) . . . . ?
C83 C84 C85 N7 0.3(7) 2_767 . . . ?
C83 C84 C85 C86 175.3(4) 2_767 . . . ?
C85 N7 C88 C87 1.6(4) . . . . ?
C85 N7 C88 C89 -176.4(4) . . . . ?
C85 N7 C114 C115 -100.2(5) . . . . ?
C85 C86 C87 Se01 176.1(3) . . . . ?
C85 C86 C87 C88 -0.4(4) . . . . ?
C85 C86 C87 S01 176.1(3) . . . . ?
C85 C86 S3 C82 -1.6(3) . . . . ?
C57 C62 C63 Cl4 180.0(3) . . . . ?
C57 C62 C63 C64 -0.8(6) . . . . ?
C57 C56 C55 O4 173.7(4) . . . . ?
C57 C56 C55 C54 -2.7(4) . . . . ?
C57 C56 C65 C64 -2.3(6) . . . . ?
C57 C58 C59 C61 -173.2(4) . . . . ?
C57 C58 C59 C60 6.6(6) . . . . ?
C57 C58 C54 C55 0.5(4) . . . . ?
C57 C58 C54 C53 -178.4(4) . . . . ?
C87 C86 C85 N7 1.4(4) . . . . ?
C87 C86 C85 C84 -174.9(3) . . . . ?
C87 C86 S3 C82 175.1(4) . . . . ?
C87 C88 C89 C90 -0.7(5) . . . . ?
C96 C92 C91 C90 179.6(4) . . . . ?
C96 C95 C100 C101 -179.6(4) . . . . ?
C88 N7 C85 C84 173.2(4) . . . . ?
C88 N7 C85 C86 -1.8(4) . . . . ?
C88 N7 C114 C115 59.4(6) . . . . ?
C88 C87 S01 C90 0.3(3) . . . . ?
C93 C92 C91 C90 0.8(7) . . . . ?
C93 C94 C95 C96 0.4(4) . . . . ?
C93 C94 C95 C100 179.7(4) . . . . ?
C93 C94 C103 C102 179.8(4) . . . . ?
C90 Se01 C87 C86 -176.0(4) . . . . ?
C90 Se01 C87 C88 0.3(3) . . . . ?
C92 C96 C97 C98 3.8(7) . . . . ?
C92 C96 C97 C99 -175.3(4) . . . . ?
C92 C96 C95 C94 0.6(4) . . . . ?
C92 C96 C95 C100 -178.6(4) . . . . ?
C92 C93 C94 C95 -1.3(4) . . . . ?
C92 C93 C94 C103 179.3(4) . . . . ?
C7 N1 C4 C3 175.9(5) . . . . ?
C7 N1 C4 C5 0.0(4) . . . . ?
C7 N1 C34 C35 67.7(6) . . . . ?
C7 C8 C9 C10 -176.7(3) . . . . ?
C7 C8 C9 Se03 1.4(4) . . . . ?
C7 C8 C9 S03 1.4(4) . . . . ?
C7 C6 C5 C4 -1.4(5) . . . . ?
C7 C6 C5 S1 177.9(4) . . . . ?
C7 C6 Se03 C9 -0.3(3) . . . . ?
C7 C6 S03 C9 -0.3(3) . . . . ?
C2 O1 C23 C24 -159.0(6) . . . . ?
C2 C3 C4 N1 -1.8(8) . . . . ?
C2 C3 C4 C5 174.0(4) . . . . ?
C91 C90 C89 C88 -179.6(4) . . . . ?
C62 C57 C56 C55 -177.7(3) . . . . ?
C62 C57 C56 C65 2.8(6) . . . . ?
C62 C57 C58 C59 -3.0(7) . . . . ?
C62 C57 C58 C54 178.7(4) . . . . ?
C62 C63 C64 Cl3 -178.1(3) . . . . ?
C62 C63 C64 C65 1.4(7) . . . . ?
C56 C57 C62 C63 -1.3(6) . . . . ?
C56 C57 C58 C59 176.1(3) . . . . ?
C56 C57 C58 C54 -2.2(4) . . . . ?
C56 C55 C54 C58 1.3(4) . . . . ?
C56 C55 C54 C53 -179.9(4) . . . . ?
C56 C65 C64 Cl3 179.7(3) . . . . ?
C56 C65 C64 C63 0.2(6) . . . . ?
C11 C12 C13 C14 -4.6(4) . . . . ?
C11 C12 C13 C22 177.4(4) . . . . ?
C11 C10 C9 C8 172.1(4) . . . . ?
C11 C10 C9 Se03 -5.7(6) . . . . ?
C11 C10 C9 S03 -5.7(6) . . . . ?
C11 C15 C16 C18 1.2(8) . . . . ?
C11 C15 C16 C17 178.8(5) . . . . ?
C94 C93 C92 C96 1.7(4) . . . . ?
C94 C93 C92 C91 -179.4(3) . . . . ?
C94 C95 C100 C101 1.3(6) . . . . ?
C94 C103 C102 Cl5 179.3(3) . . . . ?
C94 C103 C102 C101 -0.5(6) . . . . ?
C58 C57 C62 C63 177.8(4) . . . . ?
C58 C57 C56 C55 3.0(4) . . . . ?
C58 C57 C56 C65 -176.4(4) . . . . ?
C58 C54 C53 C52 179.7(4) . . . . ?
C59 C58 C54 C55 -177.8(4) . . . . ?
C59 C58 C54 C53 3.4(6) . . . . ?
C97 C96 C92 C93 177.4(4) . . . . ?
C97 C96 C92 C91 -1.5(6) . . . . ?
C97 C96 C95 C94 -178.2(4) . . . . ?
C97 C96 C95 C100 2.6(7) . . . . ?
C55 C56 C65 C64 178.4(4) . . . . ?
C55 C54 C53 C52 1.1(7) . . . . ?
C8 C7 C6 C5 178.7(3) . . . . ?
C8 C7 C6 Se03 1.2(5) . . . . ?
C8 C7 C6 S03 1.2(5) . . . . ?
C95 C96 C92 C93 -1.4(4) . . . . ?
C95 C96 C92 C91 179.6(3) . . . . ?
C95 C96 C97 C98 -177.6(4) . . . . ?
C95 C96 C97 C99 3.3(6) . . . . ?
C95 C94 C103 C102 0.4(6) . . . . ?
C95 C100 C101 Cl6 179.2(3) . . . . ?
C95 C100 C101 C102 -1.4(7) . . . . ?
C3 C1 C2 O1 -175.9(4) 2_777 . . . ?
C3 C1 C2 C3 3.5(7) 2_777 . . . ?
C89 C90 C91 C92 176.5(4) . . . . ?
C6 C7 C8 C9 -1.7(5) . . . . ?
C6 C5 C4 N1 0.9(5) . . . . ?
C6 C5 C4 C3 -176.1(3) . . . . ?
C6 C5 S1 C1 179.1(5) . . . 2_777 ?
C6 Se03 C9 C8 -0.6(3) . . . . ?
C6 Se03 C9 C10 177.3(4) . . . . ?
C6 S03 C9 C8 -0.6(3) . . . . ?
C6 S03 C9 C10 177.3(4) . . . . ?
C45 O3 C66 C67 -174.6(5) . . . . ?
C45 C46 C44 S2 -177.0(3) . . . . ?
C45 C46 C44 C45 0.1(7) . . . 2_876 ?
C45 C46 C47 N4 -0.4(9) . . . . ?
C45 C46 C47 C48 176.9(5) . . . . ?
C10 C11 C15 C14 -178.5(4) . . . . ?
C10 C11 C15 C16 3.9(7) . . . . ?
C54 C58 C59 C61 4.8(6) . . . . ?
C54 C58 C59 C60 -175.4(4) . . . . ?
C103 C94 C95 C96 179.8(4) . . . . ?
C103 C94 C95 C100 -0.9(6) . . . . ?
C103 C102 C101 Cl6 -179.6(3) . . . . ?
C103 C102 C101 C100 1.0(7) . . . . ?
C5 C6 Se03 C9 -176.5(5) . . . . ?
C5 C6 S03 C9 -176.5(5) . . . . ?
C49 C50 C51 C52 -2.5(6) . . . . ?
C49 C48 C47 N4 1.4(5) . . . . ?
C49 C48 C47 C46 -176.6(4) . . . . ?
C44 S2 C48 C49 178.5(5) . . . . ?
C44 S2 C48 C47 -0.4(3) . . . . ?
C44 C45 C46 C44 -0.1(7) 2_876 . . . ?
C44 C45 C46 C47 179.1(4) 2_876 . . . ?
C44 C46 C47 N4 178.9(5) . . . . ?
C44 C46 C47 C48 -3.8(5) . . . . ?
C4 N1 C7 C8 -177.3(4) . . . . ?
C4 N1 C7 C6 -0.9(4) . . . . ?
C4 N1 C34 C35 -91.5(6) . . . . ?
C4 C5 S1 C1 -1.6(3) . . . 2_777 ?
C50 N4 C47 C46 176.5(5) . . . . ?
C50 N4 C47 C48 -0.9(5) . . . . ?
C50 N4 C74 C75 65.3(6) . . . . ?
C50 C49 C48 S2 179.7(4) . . . . ?
C50 C49 C48 C47 -1.3(5) . . . . ?
C50 C49 S02 C52 -0.5(3) . . . . ?
C52 Se02 C49 C50 -0.5(3) . . . . ?
C52 Se02 C49 C48 -178.6(5) . . . . ?
C14 C15 C16 C18 -176.0(4) . . . . ?
C14 C15 C16 C17 1.6(8) . . . . ?
C14 C13 C22 C21 -0.6(7) . . . . ?
C65 C56 C55 O4 -6.9(7) . . . . ?
C65 C56 C55 C54 176.8(4) . . . . ?
C48 S2 C44 C45 -179.0(4) . . . 2_876 ?
C48 S2 C44 C46 -1.9(3) . . . . ?
C48 C49 C50 N4 0.8(5) . . . . ?
C48 C49 C50 C51 -179.5(4) . . . . ?
C48 C49 S02 C52 -178.6(5) . . . . ?
C47 N4 C50 C49 0.0(5) . . . . ?
C47 N4 C50 C51 -179.6(5) . . . . ?
C47 N4 C74 C75 -98.8(6) . . . . ?
C47 C46 C44 S2 3.6(4) . . . . ?
C47 C46 C44 C45 -179.3(4) . . . 2_876 ?
C15 C11 C10 C9 -175.4(4) . . . . ?
C15 C14 C13 C12 5.4(5) . . . . ?
C15 C14 C13 C22 -176.5(4) . . . . ?
C15 C14 C19 C20 177.2(4) . . . . ?
C53 C52 C51 C50 -179.1(4) . . . . ?
C13 C12 C11 C10 -178.5(4) . . . . ?
C13 C12 C11 C15 2.1(4) . . . . ?
C13 C14 C15 C11 -3.9(5) . . . . ?
C13 C14 C15 C16 173.8(4) . . . . ?
C13 C14 C19 C20 -1.6(7) . . . . ?
C13 C22 C21 Cl1 178.4(3) . . . . ?
C13 C22 C21 C20 -2.0(7) . . . . ?
C51 C52 C53 C54 174.6(4) . . . . ?
C114 N7 C85 C84 -24.6(7) . . . . ?
C114 N7 C85 C86 160.4(4) . . . . ?
C114 N7 C88 C87 -162.2(4) . . . . ?
C114 N7 C88 C89 19.9(7) . . . . ?
C114 C115 C116 C124 62.3(11) . . . . ?
C114 C115 C81 C112 177.9(11) . . . . ?
C34 N1 C7 C8 19.2(7) . . . . ?
C34 N1 C7 C6 -164.4(4) . . . . ?
C34 N1 C4 C3 -22.3(8) . . . . ?
C34 N1 C4 C5 161.8(4) . . . . ?
C34 C35 C36 C37 -164.8(10) . . . . ?
C34 C35 C40 C41 83.7(10) . . . . ?
C104 O5 C83 C82 -90.5(4) . . . . ?
C104 O5 C83 C84 91.4(4) . . . 2_767 ?
C104 C105 C02W C109 -69.3(8) . . . . ?
C104 C105 C106 C107 -170.9(9) . . . . ?
C74 N4 C50 C49 -167.5(4) . . . . ?
C74 N4 C50 C51 12.9(8) . . . . ?
C74 N4 C47 C46 -17.5(8) . . . . ?
C74 N4 C47 C48 165.1(5) . . . . ?
C74 C75 C76 C77 70.5(13) . . . . ?
C66 O3 C45 C46 -96.7(5) . . . . ?
C66 O3 C45 C44 83.2(5) . . . 2_876 ?
C66 C67 C68 C69 60.5(12) . . . . ?
C66 C67 C71 C72 -155.7(11) . . . . ?
C21 C20 C19 C14 -1.0(7) . . . . ?
C19 C14 C15 C11 177.2(4) . . . . ?
C19 C14 C15 C16 -5.1(7) . . . . ?
C19 C14 C13 C12 -175.6(4) . . . . ?
C19 C14 C13 C22 2.5(7) . . . . ?
C19 C20 C21 Cl1 -177.6(4) . . . . ?
C19 C20 C21 C22 2.9(8) . . . . ?
C105 C02W C109 C110 171.8(8) . . . . ?
C105 C106 C107 C108 71.5(14) . . . . ?
C35 C36 C37 C38 166.3(13) . . . . ?
C23 O1 C2 C1 88.0(5) . . . . ?
C23 O1 C2 C3 -91.3(5) . . . . ?
C23 C24 C28 C29 -59.6(11) . . . . ?
C23 C24 C25 C26 -176.8(11) . . . . ?
C115 C116 C124 C126 -177.6(9) . . . . ?
C02W C105 C106 C107 60.6(12) . . . . ?
C02W C109 C110 C111 -179.5(11) . . . . ?
C24 C28 C29 C30 -179.8(9) . . . . ?
C24 C25 C26 C27 151.7(14) . . . . ?
C24 C25 C26 C123 -165.5(15) . . . . ?
C106 C105 C02W C109 57.3(10) . . . . ?
C28 C24 C25 C26 -46.5(15) . . . . ?
C25 C24 C28 C29 166.5(9) . . . . ?
C67 C68 C69 C113 169.8(12) . . . . ?
C36 C35 C40 C41 -156.8(9) . . . . ?
C31 C30 C29 C28 -177.1(11) . . . . ?
C68 C67 C71 C72 84.2(13) . . . . ?
C33 C32 C31 C30 -178.1(11) . . . . ?
C29 C30 C31 C32 175.1(10) . . . . ?
C109 C110 C111 C70 179.2(12) . . . . ?
C110 C111 C70 C79 -72(2) . . . . ?
C116 C115 C81 C112 -51.1(15) . . . . ?
C116 C124 C126 C127 65.2(13) . . . . ?
C40 C35 C36 C37 74.6(13) . . . . ?
C78 C75 C76 C77 -164.0(13) . . . . ?
C71 C67 C68 C69 -174.2(12) . . . . ?
S02 C49 C50 N4 -177.9(3) . . . . ?
S02 C49 C50 C51 1.8(5) . . . . ?
S02 C49 C48 S2 -2.1(9) . . . . ?
S02 C49 C48 C47 176.8(4) . . . . ?
S02 C52 C53 C54 -6.7(7) . . . . ?
S02 C52 C51 C50 2.0(5) . . . . ?
S01 C87 C88 N7 -178.2(2) . . . . ?
S01 C87 C88 C89 0.2(5) . . . . ?
S01 C90 C91 C92 -4.1(7) . . . . ?
S01 C90 C89 C88 0.9(4) . . . . ?
Se03 C6 C5 C4 175.0(4) . . . . ?
Se03 C6 C5 S1 -5.7(8) . . . . ?
C81 C115 C116 C124 -69.2(12) . . . . ?
S03 C6 C5 C4 175.0(4) . . . . ?
S03 C6 C5 S1 -5.7(8) . . . . ?
S3 C82 C84 C83 -176.8(3) . . . 2_767 ?
S3 C82 C84 C85 1.5(4) . . . . ?
S3 C82 C83 O5 -1.5(5) . . . . ?
S3 C82 C83 C84 176.7(3) . . . 2_767 ?
S3 C86 C85 N7 179.1(3) . . . . ?
S3 C86 C85 C84 2.8(4) . . . . ?
S3 C86 C87 Se01 -0.8(7) . . . . ?
S3 C86 C87 C88 -177.3(3) . . . . ?
S3 C86 C87 S01 -0.8(7) . . . . ?
S1 C1 C2 O1 5.4(6) 2_777 . . . ?
S1 C1 C2 C3 -175.2(3) 2_777 . . . ?
S1 C5 C4 N1 -178.6(3) . . . . ?
S1 C5 C4 C3 4.4(5) . . . . ?

_platon_squeeze_special_details  ?
_platon_squeeze_void_probe_radius 1.20
_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 1.656
_oxdiff_exptl_absorpt_empirical_full_min 0.612
