# Electronic Supplementary Material (ESI) for Energy & Environmental Science.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_itic_4cl_sq
_database_code_depnum_ccdc_archive 'CCDC 2278929'
loop_
_audit_author_name
_audit_author_address
'Zi-Yi CHEN'
;Southern University of Science and Technology
China
;
_audit_update_record             
;
2023-07-30 deposited with the CCDC.	2023-10-17 downloaded from the CCDC.
;
_audit_creation_date             2023-07-28
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C98 H56 Cl4 N4 O2 S4, 2(C7 H8)'
_chemical_formula_sum            'C112 H72 Cl4 N4 O2 S4'
_chemical_formula_weight         1775.86
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   8.7351(7)
_cell_length_b                   19.5191(17)
_cell_length_c                   26.799(2)
_cell_angle_alpha                90
_cell_angle_beta                 97.543(8)
_cell_angle_gamma                90
_cell_volume                     4529.7(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1889
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      48.689
_cell_measurement_theta_min      2.804
_shelx_estimated_absorpt_T_max   0.794
_shelx_estimated_absorpt_T_min   0.643
_exptl_absorpt_coefficient_mu    2.420
_exptl_absorpt_correction_T_max  0.7932
_exptl_absorpt_correction_T_min  0.5663
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    1.302
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1612
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1441
_diffrn_reflns_av_unetI/netI     0.1439
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            18103
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        50.495
_diffrn_reflns_theta_max         50.495
_diffrn_reflns_theta_min         2.809
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker D8 venture'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1664
_reflns_number_total             4759
_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       'SAINT V8.40A (?, 2016)'
_computing_data_collection       APEX3
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.056
_refine_diff_density_min         -0.811
_refine_diff_density_rms         0.157
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.867
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     458
_refine_ls_number_reflns         4759
_refine_ls_number_restraints     395
_refine_ls_R_factor_all          0.3004
_refine_ls_R_factor_gt           0.1620
_refine_ls_restrained_S_all      0.843
_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)+(0.0400P)²+200.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3196
_refine_ls_wR_factor_ref         0.4253
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C37-C47 = C47-C46
 1.54 with sigma of 0.01
 C37-C46
 2.45 with sigma of 0.01
 C33-C38 = C38-C45
 1.54 with sigma of 0.01
 C25-C10
 1.4 with sigma of 0.02
 C45-C99
 1.54 with sigma of 0.02
3. Rigid bond restraints
 C37, C47, C46
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C38, C45
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
Cl2 \\sim S1 \\sim C2 \\sim C35 \\sim C1 \\sim C24 \\sim C12 \\sim C19 \\sim
C21 \\sim C23 \\sim S2 \\sim C10 \\sim C4 \\sim C9 \\sim C29 \\sim C22 \\sim
C11 \\sim C25 \\sim C3 \\sim C5 \\sim C28 \\sim C30 \\sim C34 \\sim C17 \\sim
C26 \\sim O005 \\sim C18 \\sim C8 \\sim C6 \\sim C27 \\sim C31 \\sim C16 \\sim
C20 \\sim C36 \\sim C13 \\sim C7 \\sim C32 \\sim C15 \\sim N1 \\sim N2 \\sim
C14 \\sim C37 \\sim C33 \\sim Cl1 \\sim C47 \\sim C38 \\sim C46 \\sim C45:
within 2A with sigma of 0.04 and sigma for terminal atoms of 0.04
C44 \\sim C39 \\sim C40 \\sim C41 \\sim C42 \\sim C43: within 2A with sigma of
0.02 and sigma for terminal atoms of 0.04
C33 \\sim C38 \\sim C45: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(C37) \\sim Ueq, Uanis(C47) \\sim Ueq, Uanis(C46) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(C99) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
5.a Secondary CH2 refined with riding coordinates:
 C33(H33A,H33B), C37(H37A,H37B), C38(H38A,H38B), C45(H45A,H45B), C47(H47A,H47B)
5.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C6(H6), C8(H8), C13(H13), C16(H16), C19(H19), C27(H27),
 C28(H28), C30(H30), C31(H31), C39(H39), C40(H40), C42(H42), C43(H43), C44(H44)
5.c Fitted hexagon refined as free rotating group:
 C3(C4,C5,C6,C7,C8), C13(C14,C15,C16,C17,C18), C27(C28,C29,C30,C31,C32),
 C39(C40,C41,C42,C43,C44)
5.d Idealised Me refined as rotating group:
 C48(H48A,H48B,H48C)
;
_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
S1 S 0.1150(6) 0.7286(3) 0.4962(2) 0.0856(19) Uani 1 1 d . U . . .
Cl1 Cl -0.4990(6) 0.3409(3) 0.5157(3) 0.101(2) Uani 1 1 d . U . . .
S2 S 0.3206(7) 0.8473(3) 0.3928(2) 0.095(2) Uani 1 1 d . U . . .
Cl2 Cl -0.4502(7) 0.4392(4) 0.6092(3) 0.107(2) Uani 1 1 d . U . . .
O005 O -0.0797(17) 0.6375(8) 0.5296(7) 0.101(5) Uani 1 1 d . U . . .
C1 C 0.296(2) 0.8470(12) 0.4894(9) 0.079(6) Uani 1 1 d . U . . .
C2 C 0.220(2) 0.7913(11) 0.4705(9) 0.075(6) Uani 1 1 d . U . . .
C3 C 0.2432(12) 0.9101(7) 0.6211(5) 0.074(6) Uani 1 1 d . U . . .
H3 H 0.340557 0.897920 0.638938 0.089 Uiso 1 1 calc R . . . .
C4 C 0.2182(14) 0.9047(7) 0.5689(5) 0.076(6) Uani 1 1 d G U . . .
C5 C 0.0757(16) 0.9225(7) 0.5428(4) 0.078(6) Uani 1 1 d G U . . .
H5 H 0.058613 0.918847 0.507123 0.094 Uiso 1 1 calc R . . . .
C6 C -0.0418(12) 0.9458(7) 0.5688(6) 0.090(7) Uani 1 1 d G U . . .
H6 H -0.139130 0.957983 0.550900 0.108 Uiso 1 1 calc R . . . .
C7 C -0.0168(14) 0.9512(8) 0.6209(6) 0.097(7) Uani 1 1 d G U . . .
C8 C 0.1257(17) 0.9334(8) 0.6471(4) 0.087(7) Uani 1 1 d G U . . .
H8 H 0.142810 0.937057 0.682716 0.104 Uiso 1 1 calc R . . . .
C9 C 0.432(2) 0.9466(12) 0.5250(9) 0.076(6) Uani 1 1 d . U . . .
C10 C -0.078(2) 0.5816(11) 0.4507(8) 0.070(6) Uani 1 1 d D U . . .
C11 C -0.142(2) 0.5146(12) 0.4304(9) 0.078(6) Uani 1 1 d . U . . .
C12 C 0.151(2) 0.7270(12) 0.3989(8) 0.075(6) Uani 1 1 d . U . . .
C13 C -0.2803(15) 0.5169(8) 0.5523(5) 0.076(6) Uani 1 1 d . U . . .
H13 H -0.266058 0.548026 0.579773 0.091 Uiso 1 1 calc R . . . .
C14 C -0.3692(15) 0.4583(9) 0.5552(5) 0.108(7) Uani 1 1 d G U . . .
C15 C -0.3901(14) 0.4128(6) 0.5151(7) 0.090(6) Uani 1 1 d G U . . .
C16 C -0.3221(15) 0.4258(7) 0.4720(5) 0.087(7) Uani 1 1 d G U . . .
H16 H -0.336344 0.394613 0.444494 0.104 Uiso 1 1 calc R . . . .
C17 C -0.2332(14) 0.4843(8) 0.4690(4) 0.065(5) Uani 1 1 d G U . . .
C18 C -0.2123(13) 0.5299(6) 0.5092(6) 0.065(5) Uani 1 1 d G U . . .
C19 C 0.003(2) 0.6271(11) 0.4259(8) 0.077(6) Uani 1 1 d . U . . .
H19 H 0.008953 0.611807 0.392569 0.093 Uiso 1 1 calc R . . . .
N1 N 0.050(3) 0.5211(12) 0.3224(8) 0.113(8) Uani 1 1 d . U . . .
C20 C -0.020(3) 0.5100(14) 0.3514(10) 0.090(7) Uani 1 1 d . U . . .
C21 C 0.356(2) 0.8820(10) 0.5402(9) 0.079(6) Uani 1 1 d . U . . .
C22 C 0.438(2) 0.9448(11) 0.4705(10) 0.084(6) Uani 1 1 d . U . . .
C23 C 0.360(2) 0.8840(13) 0.4539(9) 0.089(6) Uani 1 1 d . U . . .
C24 C 0.219(2) 0.7817(12) 0.4202(10) 0.084(6) Uani 1 1 d . U . . .
C25 C -0.117(2) 0.5908(14) 0.5012(9) 0.089(7) Uani 1 1 d D U . . .
C26 C -0.119(2) 0.4839(14) 0.3859(10) 0.090(7) Uani 1 1 d . U . . .
C27 C 0.7311(11) 0.7877(8) 0.5876(6) 0.088(7) Uani 1 1 d . U . . .
H27 H 0.837502 0.790460 0.583684 0.105 Uiso 1 1 calc R . . . .
C28 C 0.6277(16) 0.8356(7) 0.5643(5) 0.085(6) Uani 1 1 d G U . . .
H28 H 0.663353 0.871157 0.544562 0.102 Uiso 1 1 calc R . . . .
C29 C 0.4721(14) 0.8316(6) 0.5701(5) 0.081(6) Uani 1 1 d G U . . .
C30 C 0.4199(11) 0.7796(7) 0.5990(6) 0.083(6) Uani 1 1 d G U . . .
H30 H 0.313546 0.776815 0.602906 0.100 Uiso 1 1 calc R . . . .
C31 C 0.5234(17) 0.7316(7) 0.6222(5) 0.083(6) Uani 1 1 d G U . . .
H31 H 0.487692 0.696118 0.642028 0.100 Uiso 1 1 calc R . . . .
C32 C 0.6790(15) 0.7357(7) 0.6165(6) 0.098(7) Uani 1 1 d G U . . .
C33 C 0.803(3) 0.6900(13) 0.6458(8) 0.118(7) Uani 1 1 d D U . . .
H33A H 0.884097 0.679622 0.624350 0.142 Uiso 1 1 calc R . . . .
H33B H 0.755670 0.646098 0.654300 0.142 Uiso 1 1 calc R . . . .
C34 C 0.509(2) 0.9999(13) 0.4453(9) 0.084(7) Uani 1 1 d . U . . .
N2 N -0.225(3) 0.3619(13) 0.3661(10) 0.128(8) Uani 1 1 d . U . . .
C35 C 0.079(2) 0.6883(13) 0.4346(9) 0.093(7) Uani 1 1 d . U . . .
C36 C -0.179(3) 0.4161(17) 0.3742(12) 0.113(8) Uani 1 1 d . U . . .
C37 C -0.157(3) 0.9783(15) 0.6538(10) 0.139(9) Uani 1 1 d D U . . .
H37A H -0.127787 1.025120 0.665562 0.167 Uiso 1 1 calc R . . . .
H37B H -0.251390 0.983313 0.629045 0.167 Uiso 1 1 calc R . . . .
C38 C 0.876(3) 0.7255(13) 0.6946(8) 0.130(7) Uani 1 1 d D U . . .
H38A H 0.929234 0.768006 0.686090 0.156 Uiso 1 1 calc R . . . .
H38B H 0.794876 0.738088 0.715293 0.156 Uiso 1 1 calc R . . . .
C39 C -0.2138(19) 0.8358(12) 0.4381(5) 0.130(8) Uani 1 1 d . U . . .
H39 H -0.193988 0.840707 0.473679 0.156 Uiso 1 1 calc R . . . .
C40 C -0.261(2) 0.7729(10) 0.4171(8) 0.116(7) Uani 1 1 d G U . . .
H40 H -0.272728 0.734792 0.438281 0.140 Uiso 1 1 calc R . . . .
C41 C -0.2896(19) 0.7658(8) 0.3651(8) 0.117(7) Uani 1 1 d G U . . .
C42 C -0.272(2) 0.8216(11) 0.3342(5) 0.125(7) Uani 1 1 d G U . . .
H42 H -0.291654 0.816702 0.298633 0.151 Uiso 1 1 calc R . . . .
C43 C -0.225(2) 0.8845(9) 0.3552(8) 0.137(8) Uani 1 1 d G U . . .
H43 H -0.212915 0.922617 0.334030 0.164 Uiso 1 1 calc R . . . .
C44 C -0.1960(19) 0.8916(9) 0.4072(8) 0.128(8) Uani 1 1 d G U . . .
H44 H -0.164081 0.934620 0.421553 0.154 Uiso 1 1 calc R . . . .
C45 C 0.993(3) 0.6771(14) 0.7245(9) 0.140(7) Uani 1 1 d D U . . .
H45A H 0.938832 0.636661 0.735865 0.168 Uiso 1 1 calc R . . . .
H45B H 1.069008 0.660909 0.702685 0.168 Uiso 1 1 calc R . . . .
C46 C -0.335(3) 0.9851(19) 0.7184(11) 0.181(11) Uani 1 1 d D U . . .
C47 C -0.208(4) 0.9409(14) 0.6990(12) 0.181(10) Uani 1 1 d D U . . .
H47A H -0.119095 0.935238 0.725741 0.217 Uiso 1 1 calc R . . . .
H47B H -0.248964 0.894997 0.688914 0.217 Uiso 1 1 calc R . . . .
C48 C -0.331(4) 0.7035(14) 0.3388(12) 0.166(14) Uani 1 1 d . . . . .
H48A H -0.239808 0.683775 0.326682 0.249 Uiso 1 1 calc GR . . . .
H48B H -0.410025 0.713061 0.310133 0.249 Uiso 1 1 calc GR . . . .
H48C H -0.372374 0.671084 0.361577 0.249 Uiso 1 1 calc GR . . . .
C99 C 1.077(4) 0.7150(18) 0.7702(13) 0.178(14) Uani 1 1 d D U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C2 1.73(2) . ?
S1 C35 1.82(2) . ?
Cl1 C15 1.696(12) . ?
S2 C23 1.78(2) . ?
S2 C24 1.77(2) . ?
Cl2 C14 1.731(12) . ?
O005 C25 1.20(2) . ?
C1 C2 1.34(3) . ?
C1 C21 1.55(3) . ?
C1 C23 1.37(3) . ?
C2 C24 1.36(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.3900 . ?
C3 C8 1.3900 . ?
C4 C5 1.3900 . ?
C4 C21 1.58(2) . ?
C5 H5 0.9500 . ?
C5 C6 1.3900 . ?
C6 H6 0.9500 . ?
C6 C7 1.3900 . ?
C7 C8 1.3900 . ?
C7 C37 1.69(2) . ?
C8 H8 0.9500 . ?
C9 C21 1.51(3) . ?
C9 C22 1.47(3) . ?
C9 C34 1.37(3) 3_676 ?
C10 C11 1.49(3) . ?
C10 C19 1.36(3) . ?
C10 C25 1.446(17) . ?
C11 C17 1.51(2) . ?
C11 C26 1.37(3) . ?
C12 C24 1.32(3) . ?
C12 C35 1.43(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.3900 . ?
C13 C18 1.3900 . ?
C14 C15 1.3900 . ?
C15 C16 1.3900 . ?
C16 H16 0.9500 . ?
C16 C17 1.3900 . ?
C17 C18 1.3900 . ?
C18 C25 1.48(3) . ?
C19 H19 0.9500 . ?
C19 C35 1.37(3) . ?
N1 C20 1.07(3) . ?
C20 C26 1.44(3) . ?
C21 C29 1.56(2) . ?
C22 C23 1.41(3) . ?
C22 C34 1.45(3) . ?
C26 C36 1.44(4) . ?
C27 H27 0.9500 . ?
C27 C28 1.3900 . ?
C27 C32 1.3900 . ?
C28 H28 0.9500 . ?
C28 C29 1.3900 . ?
C29 C30 1.3900 . ?
C30 H30 0.9500 . ?
C30 C31 1.3900 . ?
C31 H31 0.9500 . ?
C31 C32 1.3900 . ?
C32 C33 1.54(2) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C38 1.543(10) . ?
N2 C36 1.14(3) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C47 1.529(10) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C45 1.537(10) . ?
C39 H39 0.9500 . ?
C39 C40 1.3900 . ?
C39 C44 1.3900 . ?
C40 H40 0.9500 . ?
C40 C41 1.3900 . ?
C41 C42 1.3900 . ?
C41 C48 1.43(3) . ?
C42 H42 0.9500 . ?
C42 C43 1.3900 . ?
C43 H43 0.9500 . ?
C43 C44 1.3900 . ?
C44 H44 0.9500 . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C99 1.534(18) . ?
C46 C47 1.545(10) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 S1 C35 88.9(12) . . ?
C24 S2 C23 87.5(12) . . ?
C2 C1 C21 142(2) . . ?
C2 C1 C23 113(2) . . ?
C23 C1 C21 104.8(18) . . ?
C1 C2 S1 133(2) . . ?
C1 C2 C24 115(2) . . ?
C24 C2 S1 111.3(16) . . ?
C4 C3 H3 120.0 . . ?
C4 C3 C8 120.0 . . ?
C8 C3 H3 120.0 . . ?
C3 C4 C5 120.0 . . ?
C3 C4 C21 118.9(12) . . ?
C5 C4 C21 121.1(12) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 C4 120.0 . . ?
C6 C5 H5 120.0 . . ?
C5 C6 H6 120.0 . . ?
C5 C6 C7 120.0 . . ?
C7 C6 H6 120.0 . . ?
C6 C7 C37 121.3(14) . . ?
C8 C7 C6 120.0 . . ?
C8 C7 C37 118.7(14) . . ?
C3 C8 H8 120.0 . . ?
C7 C8 C3 120.0 . . ?
C7 C8 H8 120.0 . . ?
C22 C9 C21 109(2) . . ?
C34 C9 C21 129(2) 3_676 . ?
C34 C9 C22 123(2) 3_676 . ?
C19 C10 C11 126(2) . . ?
C19 C10 C25 125(2) . . ?
C25 C10 C11 109(2) . . ?
C10 C11 C17 107.3(18) . . ?
C26 C11 C10 127(2) . . ?
C26 C11 C17 125(2) . . ?
C24 C12 C35 111(2) . . ?
C14 C13 H13 120.0 . . ?
C14 C13 C18 120.0 . . ?
C18 C13 H13 120.0 . . ?
C13 C14 Cl2 121.1(11) . . ?
C13 C14 C15 120.0 . . ?
C15 C14 Cl2 118.8(11) . . ?
C14 C15 Cl1 122.5(11) . . ?
C14 C15 C16 120.0 . . ?
C16 C15 Cl1 117.5(11) . . ?
C15 C16 H16 120.0 . . ?
C17 C16 C15 120.0 . . ?
C17 C16 H16 120.0 . . ?
C16 C17 C11 135.3(14) . . ?
C18 C17 C11 104.7(14) . . ?
C18 C17 C16 120.0 . . ?
C13 C18 C25 125.2(14) . . ?
C17 C18 C13 120.0 . . ?
C17 C18 C25 114.8(14) . . ?
C10 C19 H19 110.4 . . ?
C10 C19 C35 139(2) . . ?
C35 C19 H19 110.4 . . ?
N1 C20 C26 170(3) . . ?
C1 C21 C4 111.1(15) . . ?
C1 C21 C29 107.1(16) . . ?
C9 C21 C1 104.0(19) . . ?
C9 C21 C4 106.9(16) . . ?
C9 C21 C29 112.7(15) . . ?
C29 C21 C4 114.5(16) . . ?
C23 C22 C9 105(2) . . ?
C23 C22 C34 134(2) . . ?
C34 C22 C9 121.1(19) . . ?
C1 C23 S2 112.3(17) . . ?
C1 C23 C22 117(2) . . ?
C22 C23 S2 131(2) . . ?
C2 C24 S2 111.9(17) . . ?
C12 C24 S2 129(2) . . ?
C12 C24 C2 119(2) . . ?
O005 C25 C10 128(2) . . ?
O005 C25 C18 129(2) . . ?
C10 C25 C18 103.9(19) . . ?
C11 C26 C20 125(2) . . ?
C11 C26 C36 120(3) . . ?
C20 C26 C36 115(3) . . ?
C28 C27 H27 120.0 . . ?
C28 C27 C32 120.0 . . ?
C32 C27 H27 120.0 . . ?
C27 C28 H28 120.0 . . ?
C29 C28 C27 120.0 . . ?
C29 C28 H28 120.0 . . ?
C28 C29 C21 119.2(13) . . ?
C28 C29 C30 120.0 . . ?
C30 C29 C21 120.6(12) . . ?
C29 C30 H30 120.0 . . ?
C31 C30 C29 120.0 . . ?
C31 C30 H30 120.0 . . ?
C30 C31 H31 120.0 . . ?
C30 C31 C32 120.0 . . ?
C32 C31 H31 120.0 . . ?
C27 C32 C33 116.6(15) . . ?
C31 C32 C27 120.0 . . ?
C31 C32 C33 123.0(15) . . ?
C32 C33 H33A 109.4 . . ?
C32 C33 H33B 109.4 . . ?
C32 C33 C38 110.9(18) . . ?
H33A C33 H33B 108.0 . . ?
C38 C33 H33A 109.4 . . ?
C38 C33 H33B 109.4 . . ?
C9 C34 C22 116(2) 3_676 . ?
C12 C35 S1 109.9(17) . . ?
C19 C35 S1 124(2) . . ?
C19 C35 C12 126(2) . . ?
N2 C36 C26 178(3) . . ?
C7 C37 H37A 106.1 . . ?
C7 C37 H37B 106.1 . . ?
H37A C37 H37B 106.3 . . ?
C47 C37 C7 125(2) . . ?
C47 C37 H37A 106.1 . . ?
C47 C37 H37B 106.1 . . ?
C33 C38 H38A 109.7 . . ?
C33 C38 H38B 109.7 . . ?
H38A C38 H38B 108.2 . . ?
C45 C38 C33 109.8(18) . . ?
C45 C38 H38A 109.7 . . ?
C45 C38 H38B 109.7 . . ?
C40 C39 H39 120.0 . . ?
C40 C39 C44 120.0 . . ?
C44 C39 H39 120.0 . . ?
C39 C40 H40 120.0 . . ?
C39 C40 C41 120.0 . . ?
C41 C40 H40 120.0 . . ?
C40 C41 C48 126(2) . . ?
C42 C41 C40 120.0 . . ?
C42 C41 C48 114(2) . . ?
C41 C42 H42 120.0 . . ?
C41 C42 C43 120.0 . . ?
C43 C42 H42 120.0 . . ?
C42 C43 H43 120.0 . . ?
C42 C43 C44 120.0 . . ?
C44 C43 H43 120.0 . . ?
C39 C44 H44 120.0 . . ?
C43 C44 C39 120.0 . . ?
C43 C44 H44 120.0 . . ?
C38 C45 H45A 109.8 . . ?
C38 C45 H45B 109.8 . . ?
H45A C45 H45B 108.2 . . ?
C99 C45 C38 110(2) . . ?
C99 C45 H45A 109.8 . . ?
C99 C45 H45B 109.8 . . ?
C37 C47 C46 107.1(10) . . ?
C37 C47 H47A 110.3 . . ?
C37 C47 H47B 110.3 . . ?
C46 C47 H47A 110.3 . . ?
C46 C47 H47B 110.3 . . ?
H47A C47 H47B 108.6 . . ?
C41 C48 H48A 109.5 . . ?
C41 C48 H48B 109.5 . . ?
C41 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?

_platon_squeeze_details          ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.500 0.129 0.250 369 66 '2 C7H8'
2 -0.500 0.355 0.750 369 67 '2 C7H8'

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_THETM01_itic_4cl_sq         
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: Numerous crystals from many syntheses were tried, but all the
crystals are of low quality. Despite long exposure times, the crystal did 
not exhibit observable intensity to a resolution higher than 1.0 angstrom.
;
_vrf_PLAT026_itic_4cl_sq         
;
PROBLEM: Ratio Observed / Unique Reflections (too) Low ..        35% Check 
RESPONSE: This is owing to the poor diffraction quality of the sample.
;
_vrf_PLAT082_itic_4cl_sq         
;
PROBLEM: High R1 Value ..................................       0.16 Report
RESPONSE: This is owing to the poor diffraction quality of the sample.
;
_vrf_PLAT084_itic_4cl_sq         
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.43 Report
RESPONSE: This is owing to the poor diffraction quality of the sample.
;
_vrf_PLAT234_itic_4cl_sq         
;
PROBLEM: Large Hirshfeld Difference C12      --C35      .       0.26 Ang.  
RESPONSE:  The carbon atoms on the alkyl chain showed severe
disorder that could not be adequately modeled.
;
_vrf_PLAT315_itic_4cl_sq         
;
PROBLEM: Singly Bonded Carbon Detected (H-atoms Missing).        C46 Check 
RESPONSE: The ternimal carbon of the alkyl chain could not be located. 
;
_vrf_PLAT340_itic_4cl_sq         
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.02757 Ang.  
RESPONSE: This is owing to the poor diffraction quality of the sample.
;
# 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_y7-2_sq
_database_code_depnum_ccdc_archive 'CCDC 2278931'
loop_
_audit_author_name
_audit_author_address
'Zi-Yi CHEN'
;Southern University of Science and Technology
China
;
_audit_update_record             
;
2023-07-30 deposited with the CCDC.	2023-10-17 downloaded from the CCDC.
;
_audit_creation_date             2023-07-02
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C62 H27 Cl4 N8 O2 S5, 0.5(C H2 Br2), O'
_chemical_formula_sum            'C62.50 H28 Br Cl4 N8 O3 S5'
_chemical_formula_weight         1320.94
_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'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   24.082(2)
_cell_length_b                   57.855(6)
_cell_length_c                   13.8091(11)
_cell_angle_alpha                90
_cell_angle_beta                 104.745(4)
_cell_angle_gamma                90
_cell_volume                     18606(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9955
_cell_measurement_temperature    100
_cell_measurement_theta_max      40.83
_cell_measurement_theta_min      2.97
_shelx_estimated_absorpt_T_max   0.865
_shelx_estimated_absorpt_T_min   0.467
_exptl_absorpt_coefficient_mu    2.990
_exptl_absorpt_correction_T_max  0.7481
_exptl_absorpt_correction_T_min  0.4321
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark brown'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    0.943
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             5328
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0478
_diffrn_reflns_av_unetI/netI     0.0335
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       49
_diffrn_reflns_limit_k_min       -48
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            36552
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        41.200
_diffrn_reflns_theta_max         41.200
_diffrn_reflns_theta_min         2.975
_diffrn_ambient_temperature      103.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4195
_reflns_number_total             5978
_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       'SAINT V8.40A (?, 2016)'
_computing_data_collection       APEX3
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.148
_refine_diff_density_min         -0.538
_refine_diff_density_rms         0.092
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.888
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     714
_refine_ls_number_reflns         5978
_refine_ls_number_restraints     674
_refine_ls_R_factor_all          0.2127
_refine_ls_R_factor_gt           0.1834
_refine_ls_restrained_S_all      0.883
_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)+(0.2000P)²+400.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4215
_refine_ls_wR_factor_ref         0.4439
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C17-C10 = C19-C17 = C27-C19 = C31-C27 = C41-C25 = C41-C37 = C37-C12 = C30-C12
 = C30-C21
 1.4 with sigma of 0.02
 S4-C17 = S4-C31 = S5-C27 = S5-C38 = S1-C37 = S1-C21 = S2-C30 = S2-C14
 1.7 with sigma of 0.02
 C69-C6 = C69-C11 = C4-C39 = C57-C4 = C6-C57 = C35-C28 = C35-C26 = C3-C16
 1.42 with sigma of 0.02
 C26-C2 = C3-C2
 1.39 with sigma of 0.02
 C56-C34
 1.5 with sigma of 0.02
 C56-C42 = C33-C32
 1.35 with sigma of 0.02
 C62-C60 = C62-C49 = C60-C46
 1.54 with sigma of 0.02
 C29-C1 = C5-C1 = C20-C1 = C45-C20 = C47-C45 = C48-C47
 1.54 with sigma of 0.02
 C58-C5
 1.54 with sigma of 0.02
 C72-C33
 1.5 with sigma of 0.02
 C98-C52
 1.54 with sigma of 0.02
 C56-C22
 1.54 with sigma of 0.02
 N1-C22
 1.2 with sigma of 0.02
 C43-C18 = C60-C18
 1.54 with sigma of 0.02
 C62-C60 = C62-C49 = C49-C44 = C53-C44
 1.54 with sigma of 0.02
 C50-C15 = C9-C36
 1.4 with sigma of 0.02
 N71-C23
 1.2 with sigma of 0.02
 C33-C23
 1.5 with sigma of 0.01
 C35-C16
 2.5 with sigma of 0.04
 C28-C3
 2.5 with sigma of 0.04
 C26-C3
 2.5 with sigma of 0.04
 C1-C45
 2.8 with sigma of 0.04
 C45-C48
 2.8 with sigma of 0.04
 C44-C62
 2.5 with sigma of 0.04
 C53-C49
 2.7 with sigma of 0.04
 C11-C4
 2.5 with sigma of 0.04
 C39-C6
 2.8 with sigma of 0.04
 C60-C43
 2.6 with sigma of 0.04
 N71-C33
 2.7 with sigma of 0.04
 C33-N71
 2.75 with sigma of 0.04
 N13-C56
 2.8 with sigma of 0.04
 N13-C22
 3.3 with sigma of 0.04
 C42-N13
 3.7 with sigma of 0.04
 N1-C56
 2.8 with sigma of 0.04
 C34-N1
 3.4 with sigma of 0.04
 C34-C22
 2.6 with sigma of 0.04
 Br13-C13 \\sim Br1-C13
 with sigma of 0.02
 Cl67-C26 \\sim Cl4-C2
 with sigma of 0.02
 Cl5-C6 \\sim Cl7-C57 \\sim Cl67-C26 \\sim Cl4-C2
 with sigma of 0.02
3. Restrained planarity
 C33, C23, N71, C32
 with sigma of 0.01
4. Rigid bond restraints
 C20, C45
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C6, Cl5
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C57, Cl7
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Uiso/Uaniso restraints and constraints
S1 \\sim C21 \\sim C37 \\sim C30 \\sim C54 \\sim C41 \\sim C12 \\sim S2 \\sim
C40 \\sim C14 \\sim C8 \\sim C25 \\sim N20 \\sim C50 \\sim C7 \\sim N9 \\sim
C24 \\sim C46 \\sim C15 \\sim N8 \\sim C10 \\sim S3 \\sim N22 \\sim C60 \\sim
C68 \\sim C17 \\sim C19 \\sim C29 \\sim C62 \\sim O35 \\sim C39 \\sim S4 \\sim
C27 \\sim C49 \\sim C57 \\sim C56 \\sim C31 \\sim S5 \\sim C34 \\sim C98 \\sim
C38 \\sim C69 \\sim N13 \\sim C52 \\sim C36 \\sim C9 \\sim C32 \\sim C51 \\sim
C33 \\sim C28 \\sim O11 \\sim C16 \\sim C72 \\sim C23 \\sim C26 \\sim N61 \\sim
Cl67: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
S1 \\sim C21 \\sim C37 \\sim C30 \\sim C54 \\sim C41 \\sim C12 \\sim S2 \\sim
C40 \\sim C14 \\sim C8 \\sim C25 \\sim N20 \\sim C50 \\sim C7 \\sim N9 \\sim
C24 \\sim C46 \\sim C15 \\sim N8 \\sim C10 \\sim S3 \\sim C19 \\sim N22 \\sim
C60 \\sim C68 \\sim C17 \\sim C27 \\sim C29 \\sim C62 \\sim O35 \\sim C11 \\sim
S4 \\sim S5 \\sim C31 \\sim C49 \\sim C39 \\sim C57 \\sim C69 \\sim C38 \\sim
C98 \\sim C56 \\sim C36 \\sim C52 \\sim C34 \\sim C9 \\sim N13 \\sim C32 \\sim
C51 \\sim C33 \\sim C28 \\sim O11 \\sim C16 \\sim C72 \\sim C23 \\sim C35 \\sim
N61 \\sim N71 \\sim C26 \\sim Cl4 \\sim Cl67: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08
C48 \\sim S1 \\sim C21 \\sim C37 \\sim C30 \\sim C54 \\sim C12 \\sim C41 \\sim
S2 \\sim C14 \\sim C40 \\sim N20 \\sim C25 \\sim C8 \\sim C50 \\sim C46 \\sim
C24 \\sim N9 \\sim C7 \\sim C15 \\sim C60 \\sim N22 \\sim C10 \\sim S3 \\sim N8
\\sim C68 \\sim C42 \\sim C62 \\sim C19 \\sim C29 \\sim C17 \\sim O35 \\sim C11
\\sim C39 \\sim C56 \\sim C49 \\sim C27 \\sim C1 \\sim S4 \\sim C69 \\sim C4
\\sim C22 \\sim C34 \\sim S5 \\sim C31 \\sim C5 \\sim C20 \\sim C6 \\sim C57
\\sim N1 \\sim N13 \\sim C38 \\sim C98 \\sim C58 \\sim C45 \\sim Cl5 \\sim Cl7
\\sim C36 \\sim C52 \\sim C47 \\sim C9 \\sim C51 \\sim C32 \\sim O11 \\sim C16
\\sim C28 \\sim C33 \\sim C3 \\sim C35 \\sim C23 \\sim C72 \\sim C2 \\sim C26
\\sim N71 \\sim N61 \\sim Cl4 \\sim Cl67: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08
C57 \\sim S1 \\sim C21 \\sim C37 \\sim C30 \\sim C54 \\sim C12 \\sim C41 \\sim
S2 \\sim C14 \\sim C40 \\sim N20 \\sim C25 \\sim C8 \\sim C50 \\sim C46 \\sim
C24 \\sim N9 \\sim C7 \\sim C15 \\sim C60 \\sim N22 \\sim C10 \\sim S3 \\sim N8
\\sim C68 \\sim C42 \\sim C62 \\sim C18 \\sim C19 \\sim C29 \\sim C17 \\sim O35
\\sim C11 \\sim C39 \\sim C56 \\sim C49 \\sim C43 \\sim C27 \\sim C1 \\sim S4
\\sim C69 \\sim C4 \\sim C34 \\sim C22 \\sim C44 \\sim S5 \\sim C31 \\sim C5
\\sim C20 \\sim H69 \\sim C6 \\sim H4 \\sim N13 \\sim N1 \\sim C53 \\sim C38
\\sim C98 \\sim C58 \\sim C45 \\sim Cl5 \\sim Cl7 \\sim C36 \\sim C52 \\sim C47
\\sim C9 \\sim H36 \\sim C48 \\sim C51 \\sim C32 \\sim O11 \\sim C16 \\sim C28
\\sim C33 \\sim C3 \\sim C35 \\sim C23 \\sim C72 \\sim H3 \\sim C2 \\sim C26
\\sim H35 \\sim N71 \\sim N61 \\sim Cl4 \\sim Cl67: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08
C53 \\sim C44 \\sim C49 \\sim C62 \\sim C60 \\sim C46 \\sim C18 \\sim C43:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
C57 \\sim Cl7: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
6. Rigid body (RIGU) restrains
 Cl7, C57
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
7. Others
 Fixed Sof: Br13(0.5) Br1(0.5) C13(0.5) H13A(0.5) H13B(0.5)
8.a Ternary CH refined with riding coordinates:
 C60(H60), C1(H1)
8.b Secondary CH2 refined with riding coordinates:
 C29(H29A,H29B), C46(H46A,H46B), C62(H62A,H62B), C5(H5A,H5B), C20(H20A,H20B),
 C13(H13A,H13B), C45(H45A,H45B), C18(H18A,H18B), C44(H44A,H44B)
8.c Aromatic/amide H refined with riding coordinates:
 C36(H36), C50(H50), C35(H35), C4(H4), C69(H69), C3(H3)
8.d Fitted pentagon refined as free rotating group:
 C16(C51,C9,C32,C28)
8.e Fitted hexagon refined as free rotating group:
 C25(C41,C8,C7,C10,C24), C4(C39,C11,C69,C6,C57)
8.f Idealised Me refined as rotating group:
 C43(H43A,H43B,H43C)
;
_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
S1 S 0.3911(3) 0.25018(9) 0.3707(4) 0.160(2) Uani 1 1 d D U . . .
S2 S 0.2293(3) 0.27947(10) 0.3677(4) 0.165(2) Uani 1 1 d D U . . .
S3 S 0.5943(3) 0.28133(11) 0.3829(4) 0.168(2) Uani 1 1 d . U . . .
S4 S 0.5977(3) 0.37063(11) 0.3892(4) 0.181(3) Uani 1 1 d D U . . .
S5 S 0.4776(3) 0.42381(10) 0.3785(5) 0.193(3) Uani 1 1 d D U . . .
Cl4 Cl 0.3195(6) 0.55053(15) 0.3205(8) 0.320(6) Uani 1 1 d D U . . .
N8 N 0.5871(9) 0.3085(3) 0.3783(11) 0.162(6) Uani 1 1 d . U . . .
N9 N 0.5275(8) 0.2753(3) 0.3809(9) 0.143(5) Uani 1 1 d . U . . .
O11 O 0.4267(9) 0.4653(3) 0.3545(13) 0.228(8) Uani 1 1 d . U . . .
C12 C 0.3471(10) 0.2913(4) 0.3636(12) 0.140(6) Uani 1 1 d D U . . .
N13 N 0.1644(12) 0.1777(5) 0.398(3) 0.242(13) Uani 1 1 d D U . . .
C14 C 0.2233(13) 0.2497(3) 0.3693(13) 0.153(7) Uani 1 1 d D U . . .
C16 C 0.4441(8) 0.5054(4) 0.3587(12) 0.196(8) Uani 1 1 d D U . . .
C51 C 0.4604(10) 0.4817(3) 0.3618(12) 0.196(9) Uani 1 1 d G U . . .
C9 C 0.5212(10) 0.4808(3) 0.3810(13) 0.201(8) Uani 1 1 d DG U . . .
C32 C 0.5423(8) 0.5038(4) 0.3898(11) 0.208(9) Uani 1 1 d DG U . . .
C28 C 0.4947(11) 0.5190(3) 0.3760(11) 0.195(8) Uani 1 1 d DG U . . .
C17 C 0.5310(8) 0.3583(3) 0.3801(12) 0.151(6) Uani 1 1 d D U . . .
C19 C 0.4879(11) 0.3742(4) 0.3778(14) 0.152(6) Uani 1 1 d D U . . .
N20 N 0.3559(9) 0.3152(3) 0.3623(10) 0.161(6) Uani 1 1 d . U . . .
C21 C 0.3202(8) 0.2531(4) 0.3678(11) 0.139(6) Uani 1 1 d D U . . .
N22 N 0.4400(11) 0.3617(4) 0.3726(13) 0.173(6) Uani 1 1 d . U . . .
C23 C 0.6521(12) 0.4985(5) 0.4277(11) 0.217(13) Uani 1 1 d D U . . .
C25 C 0.4155(6) 0.3185(3) 0.3716(9) 0.142(6) Uani 1 1 d D U . . .
C41 C 0.4400(8) 0.2967(2) 0.3722(8) 0.140(6) Uani 1 1 d DG U . . .
C8 C 0.4979(8) 0.2946(2) 0.3749(8) 0.147(7) Uani 1 1 d G U . . .
C7 C 0.5312(6) 0.3143(3) 0.3770(8) 0.138(6) Uani 1 1 d G U . . .
C10 C 0.5067(8) 0.3361(3) 0.3764(8) 0.144(6) Uani 1 1 d DG U . . .
C24 C 0.4489(8) 0.3382(2) 0.3737(9) 0.154(7) Uani 1 1 d G U . . .
C26 C 0.4372(13) 0.5524(3) 0.3598(19) 0.220(10) Uani 1 1 d D U . . .
C27 C 0.5077(10) 0.3972(3) 0.3825(15) 0.165(7) Uani 1 1 d D U . . .
C29 C 0.3907(13) 0.3740(4) 0.3802(17) 0.198(9) Uani 1 1 d D U . . .
H29A H 0.356573 0.366497 0.336240 0.238 Uiso 1 1 calc R . . . .
H29B H 0.393090 0.389834 0.354215 0.238 Uiso 1 1 calc R . . . .
C30 C 0.3011(7) 0.2763(4) 0.3678(13) 0.157(6) Uani 1 1 d D U . . .
C31 C 0.5659(10) 0.3971(3) 0.3865(16) 0.181(7) Uani 1 1 d D U . . .
C33 C 0.5965(11) 0.5116(5) 0.4076(17) 0.224(11) Uani 1 1 d D U . . .
C34 C 0.1240(12) 0.1890(5) 0.392(2) 0.202(14) Uani 1 1 d D U . . .
O35 O 0.1189(9) 0.2861(4) 0.3703(14) 0.237(8) Uani 1 1 d . U . . .
C36 C 0.5536(11) 0.4606(4) 0.3901(16) 0.203(8) Uani 1 1 d D U . . .
H36 H 0.593265 0.464140 0.400858 0.244 Uiso 1 1 calc R U . . .
C37 C 0.3998(10) 0.2798(3) 0.3701(13) 0.148(6) Uani 1 1 d D U . . .
C38 C 0.5445(10) 0.4356(4) 0.3880(17) 0.193(8) Uani 1 1 d D U . . .
C40 C 0.2843(12) 0.2106(4) 0.3714(18) 0.218(11) Uani 1 1 d . U . . .
C46 C 0.3014(13) 0.3303(5) 0.3307(19) 0.236(8) Uani 1 1 d D U . . .
H46A H 0.306670 0.345018 0.368565 0.284 Uiso 1 1 calc R . . . .
H46B H 0.267834 0.322090 0.343245 0.284 Uiso 1 1 calc R . . . .
C49 C 0.1934(13) 0.3462(7) 0.222(3) 0.315(9) Uani 1 1 d D U . . .
C52 C 0.6559(12) 0.4264(4) 0.381(3) 0.281(16) Uani 1 1 d D U . . .
N61 N 0.6317(15) 0.5538(4) 0.4184(18) 0.295(14) Uani 1 1 d . U . . .
C68 C 0.0946(15) 0.2669(7) 0.3692(18) 0.208(10) Uani 1 1 d . U . . .
C42 C 0.0706(13) 0.2292(5) 0.3761(17) 0.210(9) Uani 1 1 d D U . . .
C15 C 0.1178(14) 0.2440(5) 0.3705(15) 0.171(8) Uani 1 1 d D U . . .
C72 C 0.6187(17) 0.5359(5) 0.4172(19) 0.257(12) Uani 1 1 d D U . . .
C98 C 0.5936(14) 0.4219(5) 0.391(2) 0.217(9) Uani 1 1 d D U . . .
C54 C 0.2740(13) 0.2371(5) 0.3726(15) 0.172(8) Uani 1 1 d . U . . .
Cl67 Cl 0.4287(5) 0.58230(12) 0.3582(6) 0.299(5) Uani 1 1 d D U . . .
C50 C 0.1737(14) 0.2366(5) 0.3729(14) 0.179(8) Uani 1 1 d D U . . .
H50 H 0.179312 0.220331 0.377570 0.214 Uiso 1 1 calc R . . . .
C56 C 0.0742(12) 0.2057(4) 0.3810(17) 0.199(10) Uani 1 1 d D U . . .
C60 C 0.2926(14) 0.3349(5) 0.2170(18) 0.259(7) Uani 1 1 d D U . . .
H60 H 0.329288 0.341043 0.205763 0.311 Uiso 1 1 calc R . . . .
C62 C 0.2495(13) 0.3548(6) 0.205(2) 0.287(8) Uani 1 1 d D U . . .
H62A H 0.265413 0.367206 0.252906 0.345 Uiso 1 1 calc R . . . .
H62B H 0.242584 0.361230 0.136137 0.345 Uiso 1 1 calc R . . . .
C35 C 0.4929(13) 0.5435(3) 0.3786(17) 0.202(9) Uani 1 1 d D U . . .
H35 H 0.526260 0.552877 0.391754 0.243 Uiso 1 1 calc R U . . .
N71 N 0.6912(13) 0.4852(4) 0.4422(19) 0.261(13) Uani 1 1 d D U . . .
Cl5 Cl -0.1056(4) 0.3009(2) 0.3892(9) 0.332(6) Uani 1 1 d D U . . .
C4 C -0.0376(13) 0.2383(3) 0.3806(12) 0.250(10) Uani 1 1 d D U . . .
H4 H -0.049188 0.222628 0.381420 0.299 Uiso 1 1 calc R U . . .
C39 C 0.0178(11) 0.2436(4) 0.3751(12) 0.204(9) Uani 1 1 d DG U . . .
C11 C 0.0347(7) 0.2666(5) 0.3738(13) 0.233(11) Uani 1 1 d DG U . . .
C69 C -0.0039(14) 0.2842(3) 0.3780(14) 0.257(11) Uani 1 1 d DG U . . .
H69 H 0.007677 0.299893 0.377157 0.308 Uiso 1 1 calc R U . . .
C6 C -0.0593(11) 0.2789(4) 0.3835(14) 0.289(12) Uani 1 1 d DG U . . .
C57 C -0.0762(7) 0.2559(6) 0.3848(12) 0.264(8) Uani 1 1 d DG U . . .
C3 C 0.3883(10) 0.5146(4) 0.3386(17) 0.209(9) Uani 1 1 d D U . . .
H3 H 0.354445 0.505514 0.322847 0.251 Uiso 1 1 calc R U . . .
C1 C 0.3813(14) 0.3759(6) 0.486(2) 0.264(11) Uani 1 1 d D U . . .
H1 H 0.371923 0.359572 0.499231 0.317 Uiso 1 1 calc R . . . .
C5 C 0.4362(14) 0.3798(6) 0.569(2) 0.307(14) Uani 1 1 d D U . . .
H5A H 0.463026 0.366644 0.574420 0.369 Uiso 1 1 calc R . . . .
H5B H 0.455991 0.394239 0.557530 0.369 Uiso 1 1 calc R . . . .
C20 C 0.3244(15) 0.3884(6) 0.487(3) 0.316(14) Uani 1 1 d D U . . .
H20A H 0.331690 0.405151 0.482896 0.379 Uiso 1 1 calc R . . . .
H20B H 0.296384 0.384172 0.423149 0.379 Uiso 1 1 calc R . . . .
N1 N -0.0198(13) 0.1796(5) 0.374(2) 0.343(17) Uani 1 1 d D U . . .
C2 C 0.3883(10) 0.5387(5) 0.3443(18) 0.235(10) Uani 1 1 d D U . . .
Cl7 Cl -0.1451(3) 0.24907(19) 0.3857(5) 0.295(5) Uani 1 1 d D U . . .
Br13 Br 0.3463(4) 0.31438(17) 0.8626(7) 0.304(4) Uiso 0.5 1 d D . P . .
Br1 Br 0.3027(4) 0.36702(18) 0.8376(8) 0.323(4) Uiso 0.5 1 d D . P . .
O2 O 0.4583(8) 0.2110(3) 0.1684(15) 0.256(8) Uiso 1 1 d . . . . .
C13 C 0.3696(15) 0.3469(3) 0.852(3) 0.150(13) Uiso 0.5 1 d D . P . .
H13A H 0.399497 0.351243 0.913134 0.180 Uiso 0.5 1 calc R . P . .
H13B H 0.385848 0.348722 0.793689 0.180 Uiso 0.5 1 calc R . P . .
C47 C 0.240(2) 0.3992(10) 0.574(4) 0.46(2) Uani 1 1 d D U . . .
C45 C 0.2938(19) 0.3851(8) 0.570(3) 0.381(16) Uani 1 1 d D U . . .
H45A H 0.322704 0.387824 0.634536 0.457 Uiso 1 1 calc R . . . .
H45B H 0.282972 0.368534 0.569881 0.457 Uiso 1 1 calc R . . . .
C48 C 0.218(3) 0.4065(14) 0.667(5) 0.61(4) Uani 1 1 d D U . . .
C58 C 0.412(2) 0.3817(9) 0.659(3) 0.42(2) Uani 1 1 d D U . . .
C22 C 0.0202(10) 0.1917(5) 0.3780(18) 0.246(12) Uani 1 1 d D U . . .
C18 C 0.2764(13) 0.3129(5) 0.155(2) 0.263(8) Uani 1 1 d D U . . .
H18A H 0.310574 0.302796 0.168016 0.316 Uiso 1 1 calc R . . . .
H18B H 0.246538 0.304760 0.179750 0.316 Uiso 1 1 calc R . . . .
C43 C 0.2543(13) 0.3161(6) 0.0427(19) 0.299(11) Uani 1 1 d D U . . .
H43A H 0.242303 0.301080 0.011310 0.449 Uiso 1 1 calc GR . . . .
H43B H 0.284938 0.322492 0.015645 0.449 Uiso 1 1 calc GR . . . .
H43C H 0.221508 0.326681 0.028467 0.449 Uiso 1 1 calc GR . . . .
C44 C 0.1752(14) 0.3491(7) 0.319(2) 0.339(10) Uani 1 1 d D U . . .
H44A H 0.195260 0.362848 0.354459 0.407 Uiso 1 1 calc R . . . .
H44B H 0.189539 0.335525 0.362197 0.407 Uiso 1 1 calc R . . . .
C53 C 0.1073(15) 0.3519(8) 0.313(3) 0.369(14) Uani 1 1 d D U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C21 1.707(16) . ?
S1 C37 1.725(14) . ?
S2 C14 1.730(16) . ?
S2 C30 1.737(15) . ?
S3 N8 1.581(17) . ?
S3 N9 1.638(17) . ?
S4 C17 1.732(15) . ?
S4 C31 1.711(16) . ?
S5 C27 1.695(15) . ?
S5 C38 1.723(17) . ?
Cl4 C2 1.745(18) . ?
N8 C7 1.38(2) . ?
N9 C8 1.318(18) . ?
O11 C51 1.239(19) . ?
C12 N20 1.40(2) . ?
C12 C30 1.420(16) . ?
C12 C37 1.416(16) . ?
N13 C34 1.16(3) . ?
C14 C54 1.41(3) . ?
C14 C50 1.43(3) . ?
C16 C51 1.4200 . ?
C16 C28 1.4200 . ?
C16 C3 1.405(17) . ?
C51 C9 1.4200 . ?
C9 C32 1.4200 . ?
C9 C36 1.391(17) . ?
C32 C28 1.4200 . ?
C32 C33 1.343(17) . ?
C28 C35 1.417(16) . ?
C17 C19 1.381(16) . ?
C17 C10 1.409(15) . ?
C19 N22 1.35(2) . ?
C19 C27 1.408(17) . ?
N20 C25 1.42(2) . ?
N20 C46 1.54(3) . ?
C21 C30 1.418(16) . ?
C21 C54 1.46(3) . ?
N22 C24 1.38(2) . ?
N22 C29 1.41(3) . ?
C23 C33 1.501(10) . ?
C23 N71 1.192(16) . ?
C25 C41 1.3900 . ?
C25 C24 1.3900 . ?
C41 C8 1.3900 . ?
C41 C37 1.372(15) . ?
C8 C7 1.3900 . ?
C7 C10 1.3900 . ?
C10 C24 1.3900 . ?
C26 Cl67 1.742(17) . ?
C26 C35 1.399(18) . ?
C26 C2 1.391(18) . ?
C27 C31 1.389(16) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C1 1.540(18) . ?
C31 C98 1.57(3) . ?
C33 C72 1.500(18) . ?
C34 C56 1.517(18) . ?
O35 C68 1.26(3) . ?
C36 H36 0.9500 . ?
C36 C38 1.46(3) . ?
C38 C98 1.42(3) . ?
C40 C54 1.56(3) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46 C60 1.554(18) . ?
C49 C62 1.516(14) . ?
C49 C44 1.524(19) . ?
C52 C98 1.564(19) . ?
N61 C72 1.08(2) . ?
C68 C15 1.43(4) . ?
C68 C11 1.46(4) . ?
C42 C15 1.44(3) . ?
C42 C56 1.358(18) . ?
C42 C39 1.52(3) . ?
C15 C50 1.405(18) . ?
C50 H50 0.9500 . ?
C56 C22 1.525(17) . ?
C60 H60 1.0000 . ?
C60 C62 1.527(14) . ?
C60 C18 1.526(19) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C35 H35 0.9500 . ?
Cl5 C6 1.708(16) . ?
C4 H4 0.9500 . ?
C4 C39 1.3900 . ?
C4 C57 1.3900 . ?
C39 C11 1.3900 . ?
C11 C69 1.3900 . ?
C69 H69 0.9500 . ?
C69 C6 1.3900 . ?
C6 C57 1.3900 . ?
C57 Cl7 1.711(14) . ?
C3 H3 0.9500 . ?
C3 C2 1.392(18) . ?
C1 H1 1.0000 . ?
C1 C5 1.527(19) . ?
C1 C20 1.549(19) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C58 1.513(19) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C45 1.535(19) . ?
N1 C22 1.183(16) . ?
Br13 C13 1.98(2) . ?
Br1 C13 1.96(2) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C47 C45 1.54(2) . ?
C47 C48 1.56(2) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C43 1.520(18) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 C53 1.623(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
C21 S1 C37 91.3(10) . . ?
C14 S2 C30 88.9(12) . . ?
N8 S3 N9 96.6(10) . . ?
C31 S4 C17 88.0(11) . . ?
C27 S5 C38 88.5(12) . . ?
C7 N8 S3 109.8(14) . . ?
C8 N9 S3 109.4(13) . . ?
N20 C12 C30 137(2) . . ?
N20 C12 C37 109.2(17) . . ?
C37 C12 C30 114.0(18) . . ?
C54 C14 S2 116(2) . . ?
C54 C14 C50 117(2) . . ?
C50 C14 S2 127(2) . . ?
C28 C16 C51 108.0 . . ?
C3 C16 C51 128.1(19) . . ?
C3 C16 C28 123.9(19) . . ?
O11 C51 C16 125(2) . . ?
O11 C51 C9 127(2) . . ?
C9 C51 C16 108.0 . . ?
C51 C9 C32 108.0 . . ?
C36 C9 C51 125(2) . . ?
C36 C9 C32 127(2) . . ?
C28 C32 C9 108.0 . . ?
C33 C32 C9 130(2) . . ?
C33 C32 C28 122(2) . . ?
C32 C28 C16 108.0 . . ?
C35 C28 C16 122(2) . . ?
C35 C28 C32 130(2) . . ?
C19 C17 S4 113.9(15) . . ?
C19 C17 C10 107.8(16) . . ?
C10 C17 S4 138.3(18) . . ?
C17 C19 C27 112.7(19) . . ?
N22 C19 C17 105.6(18) . . ?
N22 C19 C27 142(2) . . ?
C12 N20 C25 106.5(18) . . ?
C12 N20 C46 116(2) . . ?
C25 N20 C46 135.8(19) . . ?
C30 C21 S1 114.7(14) . . ?
C30 C21 C54 110.3(18) . . ?
C54 C21 S1 134.8(19) . . ?
C19 N22 C24 114(2) . . ?
C19 N22 C29 116(2) . . ?
C24 N22 C29 129(2) . . ?
N71 C23 C33 170(3) . . ?
C41 C25 N20 107.3(15) . . ?
C41 C25 C24 120.0 . . ?
C24 C25 N20 132.6(15) . . ?
C25 C41 C8 120.0 . . ?
C37 C41 C25 110.5(16) . . ?
C37 C41 C8 129.5(16) . . ?
N9 C8 C41 126.7(16) . . ?
N9 C8 C7 113.2(16) . . ?
C7 C8 C41 120.0 . . ?
N8 C7 C8 110.9(16) . . ?
N8 C7 C10 129.1(16) . . ?
C10 C7 C8 120.0 . . ?
C7 C10 C17 131.0(16) . . ?
C7 C10 C24 120.0 . . ?
C24 C10 C17 109.0(16) . . ?
N22 C24 C25 136.2(17) . . ?
N22 C24 C10 103.8(17) . . ?
C10 C24 C25 120.0 . . ?
C35 C26 Cl67 118.3(18) . . ?
C2 C26 Cl67 118(2) . . ?
C2 C26 C35 123.5(17) . . ?
C19 C27 S5 136.0(18) . . ?
C31 C27 S5 115.0(14) . . ?
C31 C27 C19 108.9(17) . . ?
N22 C29 H29A 108.3 . . ?
N22 C29 H29B 108.3 . . ?
N22 C29 C1 116(2) . . ?
H29A C29 H29B 107.4 . . ?
C1 C29 H29A 108.3 . . ?
C1 C29 H29B 108.3 . . ?
C12 C30 S2 136.2(18) . . ?
C21 C30 S2 115.0(14) . . ?
C21 C30 C12 108.7(17) . . ?
C27 C31 S4 116.5(15) . . ?
C27 C31 C98 114.4(18) . . ?
C98 C31 S4 129.1(19) . . ?
C32 C33 C23 130(2) . . ?
C32 C33 C72 130(3) . . ?
C72 C33 C23 100(2) . . ?
N13 C34 C56 175(3) . . ?
C9 C36 H36 110.7 . . ?
C9 C36 C38 139(2) . . ?
C38 C36 H36 110.7 . . ?
C12 C37 S1 111.1(14) . . ?
C41 C37 S1 142.5(18) . . ?
C41 C37 C12 106.4(16) . . ?
C36 C38 S5 122(2) . . ?
C98 C38 S5 123(2) . . ?
C98 C38 C36 115.8(19) . . ?
N20 C46 H46A 110.6 . . ?
N20 C46 H46B 110.6 . . ?
N20 C46 C60 106(2) . . ?
H46A C46 H46B 108.7 . . ?
C60 C46 H46A 110.6 . . ?
C60 C46 H46B 110.6 . . ?
C62 C49 C44 125(3) . . ?
O35 C68 C15 130(3) . . ?
O35 C68 C11 118(4) . . ?
C15 C68 C11 112(3) . . ?
C15 C42 C39 110(3) . . ?
C56 C42 C15 124(3) . . ?
C56 C42 C39 126(3) . . ?
C68 C15 C42 104(3) . . ?
C50 C15 C68 131(3) . . ?
C50 C15 C42 125(3) . . ?
N61 C72 C33 175(4) . . ?
C38 C98 C31 100(2) . . ?
C38 C98 C52 136(2) . . ?
C52 C98 C31 124(2) . . ?
C14 C54 C21 110(2) . . ?
C14 C54 C40 130(2) . . ?
C21 C54 C40 120(3) . . ?
C14 C50 H50 115.0 . . ?
C15 C50 C14 130(3) . . ?
C15 C50 H50 115.0 . . ?
C34 C56 C22 108.1(19) . . ?
C42 C56 C34 133(2) . . ?
C42 C56 C22 119(3) . . ?
C46 C60 H60 108.6 . . ?
C62 C60 C46 99(2) . . ?
C62 C60 H60 108.6 . . ?
C18 C60 C46 112(2) . . ?
C18 C60 H60 108.6 . . ?
C18 C60 C62 120(3) . . ?
C49 C62 C60 110(3) . . ?
C49 C62 H62A 109.6 . . ?
C49 C62 H62B 109.6 . . ?
C60 C62 H62A 109.6 . . ?
C60 C62 H62B 109.6 . . ?
H62A C62 H62B 108.1 . . ?
C28 C35 H35 123.2 . . ?
C26 C35 C28 114(2) . . ?
C26 C35 H35 123.2 . . ?
C39 C4 H4 120.0 . . ?
C39 C4 C57 120.0 . . ?
C57 C4 H4 120.0 . . ?
C4 C39 C42 134(3) . . ?
C4 C39 C11 120.0 . . ?
C11 C39 C42 106(3) . . ?
C39 C11 C68 108(3) . . ?
C69 C11 C68 132(3) . . ?
C69 C11 C39 120.0 . . ?
C11 C69 H69 120.0 . . ?
C6 C69 C11 120.0 . . ?
C6 C69 H69 120.0 . . ?
C69 C6 Cl5 119(2) . . ?
C57 C6 Cl5 121(2) . . ?
C57 C6 C69 120.0 . . ?
C4 C57 Cl7 119(2) . . ?
C6 C57 C4 120.0 . . ?
C6 C57 Cl7 121(2) . . ?
C16 C3 H3 123.7 . . ?
C2 C3 C16 112.6(19) . . ?
C2 C3 H3 123.7 . . ?
C29 C1 H1 101.4 . . ?
C29 C1 C20 112(3) . . ?
C5 C1 C29 114(2) . . ?
C5 C1 H1 101.4 . . ?
C5 C1 C20 122(3) . . ?
C20 C1 H1 101.4 . . ?
C1 C5 H5A 111.6 . . ?
C1 C5 H5B 111.6 . . ?
H5A C5 H5B 109.4 . . ?
C58 C5 C1 101(3) . . ?
C58 C5 H5A 111.6 . . ?
C58 C5 H5B 111.6 . . ?
C1 C20 H20A 106.7 . . ?
C1 C20 H20B 106.7 . . ?
H20A C20 H20B 106.6 . . ?
C45 C20 C1 123(3) . . ?
C45 C20 H20A 106.7 . . ?
C45 C20 H20B 106.7 . . ?
C26 C2 Cl4 122(2) . . ?
C26 C2 C3 124.4(18) . . ?
C3 C2 Cl4 113.4(18) . . ?
Br13 C13 H13A 109.8 . . ?
Br13 C13 H13B 109.8 . . ?
Br1 C13 Br13 109.4(17) . . ?
Br1 C13 H13A 109.8 . . ?
Br1 C13 H13B 109.8 . . ?
H13A C13 H13B 108.2 . . ?
C45 C47 C48 129(4) . . ?
C20 C45 C47 122(4) . . ?
C20 C45 H45A 106.9 . . ?
C20 C45 H45B 106.9 . . ?
C47 C45 H45A 106.9 . . ?
C47 C45 H45B 106.9 . . ?
H45A C45 H45B 106.7 . . ?
N1 C22 C56 175(4) . . ?
C60 C18 H18A 108.2 . . ?
C60 C18 H18B 108.2 . . ?
H18A C18 H18B 107.3 . . ?
C43 C18 C60 116(2) . . ?
C43 C18 H18A 108.2 . . ?
C43 C18 H18B 108.2 . . ?
C18 C43 H43A 109.5 . . ?
C18 C43 H43B 109.5 . . ?
C18 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C49 C44 H44A 107.7 . . ?
C49 C44 H44B 107.7 . . ?
C49 C44 C53 118(3) . . ?
H44A C44 H44B 107.1 . . ?
C53 C44 H44A 107.7 . . ?
C53 C44 H44B 107.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S1 C21 C30 S2 -178.6(8) . . . . ?
S1 C21 C30 C12 3.8(19) . . . . ?
S1 C21 C54 C14 178.5(14) . . . . ?
S1 C21 C54 C40 -6(3) . . . . ?
S2 C14 C54 C21 -3(2) . . . . ?
S2 C14 C54 C40 -177.8(17) . . . . ?
S2 C14 C50 C15 4(3) . . . . ?
S3 N8 C7 C8 -3.1(13) . . . . ?
S3 N8 C7 C10 177.7(7) . . . . ?
S3 N9 C8 C41 -179.5(7) . . . . ?
S3 N9 C8 C7 -3.0(11) . . . . ?
S4 C17 C19 N22 -178.9(12) . . . . ?
S4 C17 C19 C27 1(2) . . . . ?
S4 C17 C10 C7 -2(2) . . . . ?
S4 C17 C10 C24 177.1(14) . . . . ?
S4 C31 C98 C38 -178.6(18) . . . . ?
S4 C31 C98 C52 11(4) . . . . ?
S5 C27 C31 S4 -179.3(10) . . . . ?
S5 C27 C31 C98 2(3) . . . . ?
S5 C38 C98 C31 -2(3) . . . . ?
S5 C38 C98 C52 167(3) . . . . ?
N8 S3 N9 C8 1.0(12) . . . . ?
N8 C7 C10 C17 -2.3(17) . . . . ?
N8 C7 C10 C24 179.1(14) . . . . ?
N9 S3 N8 C7 1.2(13) . . . . ?
N9 C8 C7 N8 4.0(12) . . . . ?
N9 C8 C7 C10 -176.8(11) . . . . ?
O11 C51 C9 C32 -176.2(19) . . . . ?
O11 C51 C9 C36 3(2) . . . . ?
C12 N20 C25 C41 3.5(13) . . . . ?
C12 N20 C25 C24 179.2(10) . . . . ?
C12 N20 C46 C60 -95(2) . . . . ?
C14 S2 C30 C12 177.4(19) . . . . ?
C14 S2 C30 C21 0.7(14) . . . . ?
C16 C51 C9 C32 0.0 . . . . ?
C16 C51 C9 C36 180(2) . . . . ?
C16 C28 C35 C26 -2(3) . . . . ?
C16 C3 C2 Cl4 -179.5(16) . . . . ?
C16 C3 C2 C26 5(4) . . . . ?
C51 C16 C28 C32 0.0 . . . . ?
C51 C16 C28 C35 -179.3(17) . . . . ?
C51 C16 C3 C2 178.5(15) . . . . ?
C51 C9 C32 C28 0.0 . . . . ?
C51 C9 C32 C33 -180(2) . . . . ?
C51 C9 C36 C38 -2(4) . . . . ?
C9 C32 C28 C16 0.0 . . . . ?
C9 C32 C28 C35 179.3(18) . . . . ?
C9 C32 C33 C23 -3(3) . . . . ?
C9 C32 C33 C72 -179.7(17) . . . . ?
C9 C36 C38 S5 -5(4) . . . . ?
C9 C36 C38 C98 173(3) . . . . ?
C32 C9 C36 C38 178(2) . . . . ?
C32 C28 C35 C26 179.1(17) . . . . ?
C28 C16 C51 O11 176.3(19) . . . . ?
C28 C16 C51 C9 0.0 . . . . ?
C28 C16 C3 C2 -4(3) . . . . ?
C28 C32 C33 C23 177.5(13) . . . . ?
C28 C32 C33 C72 0(3) . . . . ?
C17 S4 C31 C27 2.1(18) . . . . ?
C17 S4 C31 C98 -180(2) . . . . ?
C17 C19 N22 C24 1(2) . . . . ?
C17 C19 N22 C29 173.4(18) . . . . ?
C17 C19 C27 S5 177.2(17) . . . . ?
C17 C19 C27 C31 1(3) . . . . ?
C17 C10 C24 N22 1.9(12) . . . . ?
C17 C10 C24 C25 -178.9(11) . . . . ?
C19 C17 C10 C7 -179.8(11) . . . . ?
C19 C17 C10 C24 -1.1(16) . . . . ?
C19 N22 C24 C25 178.8(12) . . . . ?
C19 N22 C24 C10 -2.1(17) . . . . ?
C19 N22 C29 C1 -93(3) . . . . ?
C19 C27 C31 S4 -2(2) . . . . ?
C19 C27 C31 C98 179.4(18) . . . . ?
N20 C12 C30 S2 4(3) . . . . ?
N20 C12 C30 C21 -179.4(18) . . . . ?
N20 C12 C37 S1 -179.4(10) . . . . ?
N20 C12 C37 C41 0(2) . . . . ?
N20 C25 C41 C8 176.4(11) . . . . ?
N20 C25 C41 C37 -3.8(12) . . . . ?
N20 C25 C24 N22 3.7(18) . . . . ?
N20 C25 C24 C10 -175.3(14) . . . . ?
N20 C46 C60 C62 -165(2) . . . . ?
N20 C46 C60 C18 68(3) . . . . ?
C21 S1 C37 C12 -2.4(14) . . . . ?
C21 S1 C37 C41 179(2) . . . . ?
N22 C19 C27 S5 -4(4) . . . . ?
N22 C19 C27 C31 -180(3) . . . . ?
N22 C29 C1 C5 40(4) . . . . ?
N22 C29 C1 C20 -176(2) . . . . ?
C25 N20 C46 C60 68(3) . . . . ?
C25 C41 C8 N9 176.3(13) . . . . ?
C25 C41 C8 C7 0.0 . . . . ?
C25 C41 C37 S1 -178.8(17) . . . . ?
C25 C41 C37 C12 2.5(16) . . . . ?
C41 C25 C24 N22 178.9(16) . . . . ?
C41 C25 C24 C10 0.0 . . . . ?
C41 C8 C7 N8 -179.3(12) . . . . ?
C41 C8 C7 C10 0.0 . . . . ?
C8 C41 C37 S1 1(3) . . . . ?
C8 C41 C37 C12 -177.6(11) . . . . ?
C8 C7 C10 C17 178.6(14) . . . . ?
C8 C7 C10 C24 0.0 . . . . ?
C7 C10 C24 N22 -179.2(11) . . . . ?
C7 C10 C24 C25 0.0 . . . . ?
C10 C17 C19 N22 0(2) . . . . ?
C10 C17 C19 C27 179.2(15) . . . . ?
C24 N22 C29 C1 77(3) . . . . ?
C24 C25 C41 C8 0.0 . . . . ?
C24 C25 C41 C37 179.8(12) . . . . ?
C27 S5 C38 C36 -180(2) . . . . ?
C27 S5 C38 C98 3(2) . . . . ?
C27 C19 N22 C24 -178(2) . . . . ?
C27 C19 N22 C29 -6(4) . . . . ?
C27 C31 C98 C38 0(3) . . . . ?
C27 C31 C98 C52 -171(3) . . . . ?
C29 N22 C24 C25 8(3) . . . . ?
C29 N22 C24 C10 -173(2) . . . . ?
C29 C1 C5 C58 178(3) . . . . ?
C29 C1 C20 C45 157(3) . . . . ?
C30 S2 C14 C54 1.7(16) . . . . ?
C30 S2 C14 C50 178.1(17) . . . . ?
C30 C12 N20 C25 172.0(19) . . . . ?
C30 C12 N20 C46 -20(3) . . . . ?
C30 C12 C37 S1 5(2) . . . . ?
C30 C12 C37 C41 -175.8(13) . . . . ?
C30 C21 C54 C14 4(2) . . . . ?
C30 C21 C54 C40 178.8(17) . . . . ?
C31 S4 C17 C19 -1.5(15) . . . . ?
C31 S4 C17 C10 -179.6(19) . . . . ?
C33 C32 C28 C16 180.0(19) . . . . ?
C33 C32 C28 C35 -1(2) . . . . ?
O35 C68 C15 C42 176(3) . . . . ?
O35 C68 C15 C50 0(5) . . . . ?
O35 C68 C11 C39 -178.0(19) . . . . ?
O35 C68 C11 C69 1(3) . . . . ?
C36 C9 C32 C28 -180(2) . . . . ?
C36 C9 C32 C33 0(2) . . . . ?
C36 C38 C98 C31 -179.6(18) . . . . ?
C36 C38 C98 C52 -11(5) . . . . ?
C37 S1 C21 C30 -0.8(14) . . . . ?
C37 S1 C21 C54 -175.4(18) . . . . ?
C37 C12 N20 C25 -2.0(19) . . . . ?
C37 C12 N20 C46 166.1(16) . . . . ?
C37 C12 C30 S2 177.5(15) . . . . ?
C37 C12 C30 C21 -6(2) . . . . ?
C37 C41 C8 N9 -3.5(17) . . . . ?
C37 C41 C8 C7 -179.8(14) . . . . ?
C38 S5 C27 C19 -179(2) . . . . ?
C38 S5 C27 C31 -2.6(18) . . . . ?
C46 N20 C25 C41 -161.2(19) . . . . ?
C46 N20 C25 C24 15(3) . . . . ?
C46 C60 C62 C49 -66(3) . . . . ?
C46 C60 C18 C43 167(3) . . . . ?
C68 C15 C50 C14 -4(4) . . . . ?
C68 C11 C69 C6 -179(2) . . . . ?
C42 C15 C50 C14 -179.1(19) . . . . ?
C42 C39 C11 C68 2.6(17) . . . . ?
C42 C39 C11 C69 -176.6(16) . . . . ?
C15 C68 C11 C39 -2(2) . . . . ?
C15 C68 C11 C69 177.3(14) . . . . ?
C15 C42 C56 C34 7(4) . . . . ?
C15 C42 C56 C22 -175(2) . . . . ?
C15 C42 C39 C4 -178.7(14) . . . . ?
C15 C42 C39 C11 -3(2) . . . . ?
C54 C14 C50 C15 -180(2) . . . . ?
C54 C21 C30 S2 -2.7(19) . . . . ?
C54 C21 C30 C12 179.7(14) . . . . ?
Cl67 C26 C35 C28 -178.7(13) . . . . ?
Cl67 C26 C2 Cl4 2(3) . . . . ?
Cl67 C26 C2 C3 176.6(19) . . . . ?
C50 C14 C54 C21 179.7(15) . . . . ?
C50 C14 C54 C40 5(3) . . . . ?
C56 C42 C15 C68 -179(2) . . . . ?
C56 C42 C15 C50 -2(4) . . . . ?
C56 C42 C39 C4 2(4) . . . . ?
C56 C42 C39 C11 177(2) . . . . ?
C62 C49 C44 C53 148(4) . . . . ?
C62 C60 C18 C43 52(4) . . . . ?
C35 C26 C2 Cl4 -180(2) . . . . ?
C35 C26 C2 C3 -5(4) . . . . ?
Cl5 C6 C57 C4 -179.7(15) . . . . ?
Cl5 C6 C57 Cl7 3.3(14) . . . . ?
C4 C39 C11 C68 179.3(17) . . . . ?
C4 C39 C11 C69 0.0 . . . . ?
C39 C42 C15 C68 2(2) . . . . ?
C39 C42 C15 C50 178(2) . . . . ?
C39 C42 C56 C34 -174(2) . . . . ?
C39 C42 C56 C22 5(4) . . . . ?
C39 C4 C57 C6 0.0 . . . . ?
C39 C4 C57 Cl7 177.0(13) . . . . ?
C39 C11 C69 C6 0.0 . . . . ?
C11 C68 C15 C42 0(3) . . . . ?
C11 C68 C15 C50 -176(2) . . . . ?
C11 C69 C6 Cl5 179.7(15) . . . . ?
C11 C69 C6 C57 0.0 . . . . ?
C69 C6 C57 C4 0.0 . . . . ?
C69 C6 C57 Cl7 -177.0(13) . . . . ?
C57 C4 C39 C42 176(2) . . . . ?
C57 C4 C39 C11 0.0 . . . . ?
C3 C16 C51 O11 -6(2) . . . . ?
C3 C16 C51 C9 178(2) . . . . ?
C3 C16 C28 C32 -178(2) . . . . ?
C3 C16 C28 C35 3(2) . . . . ?
C1 C20 C45 C47 175(4) . . . . ?
C5 C1 C20 C45 -62(5) . . . . ?
C20 C1 C5 C58 38(4) . . . . ?
C2 C26 C35 C28 3(4) . . . . ?
C48 C47 C45 C20 -151(7) . . . . ?
C18 C60 C62 C49 55(4) . . . . ?
C44 C49 C62 C60 99(4) . . . . ?

_platon_squeeze_details          ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.421 -0.002 -0.044 7663 990 ' '

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_THETM01_y7-2_sq             
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: Numerous crystals from many syntheses were tried, but all the
crystals are of low quality. Despite long exposure times, the crystal did 
not exhibit observable intensity to a resolution higher than 1.17 angstrom.
;
_vrf_PLAT082_y7-2_sq             
;
PROBLEM: High R1 Value ..................................       0.18 Report
RESPONSE: This is owing to the poor diffraction quality of the sample.
;
_vrf_PLAT084_y7-2_sq             
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.44 Report
RESPONSE: This is owing to the poor diffraction quality of the sample.
;
_vrf_PLAT234_y7-2_sq             
;
PROBLEM: Large Hirshfeld Difference C1       --C29      .       0.26 Ang.  
RESPONSE: The carbon atoms on the alkyl chains showed disorder
that could not be adequately modeled.
;
_vrf_PLAT306_y7-2_sq             
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......         O2 Check 
RESPONSE: It is a severely disordered water molecule, 
and adding hydrogens proved to be futile.  
;
_vrf_PLAT315_y7-2_sq             
;
PROBLEM: Singly Bonded Carbon Detected (H-atoms Missing).        C40 Check 
RESPONSE: The carbon atoms on the Alkyl chains showed disorder
that could not be adequately modeled 
and adding hydrogens proved to be futile.  
;
_vrf_PLAT341_y7-2_sq             
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.03859 Ang.  
RESPONSE: This is owing to the poor diffraction quality of the sample.
;
_vrf_PLAT369_y7-2_sq             
;
PROBLEM: Long   C(sp2)-C(sp2) Bond  C31      - C98      .       1.58 Ang.  
RESPONSE: The carbon atoms on the Alkyl chains showed disorder
that could not be adequately modeled.
;
_vrf_PLAT410_y7-2_sq             
;
PROBLEM: Short Intra H...H Contact  H29A     ..H46A     .       1.85 Ang.  
RESPONSE: These hydrogen positions were placed in idealized positions
on the alkyl chains that show disordered that modeling 
did not help and should be considered with great care.
;
_vrf_PLAT430_y7-2_sq             
;
PROBLEM: Short Inter D...A Contact  O2       ..O2       .       2.60 Ang.  
RESPONSE: The solvent water molecule showed severe disorder.
# 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_c9_sq
_database_code_depnum_ccdc_archive 'CCDC 2278932'
loop_
_audit_author_name
_audit_author_address
'Zi-Yi CHEN'
;Southern University of Science and Technology
China
;
_audit_update_record             
;
2023-07-30 deposited with the CCDC.	2023-10-17 downloaded from the CCDC.
;
_audit_creation_date             2023-07-02
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C62 H28 Cl4 N8 O2 S5'
_chemical_formula_sum            'C62 H28 Cl4 N8 O2 S5'
_chemical_formula_weight         1209.03
_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'
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'
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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   26.6758(17)
_cell_length_b                   22.3323(15)
_cell_length_c                   29.799(2)
_cell_angle_alpha                90
_cell_angle_beta                 105.664(3)
_cell_angle_gamma                90
_cell_volume                     17093(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9988
_cell_measurement_temperature    102(2)
_cell_measurement_theta_max      36.55
_cell_measurement_theta_min      2.62
_shelx_estimated_absorpt_T_max   0.877
_shelx_estimated_absorpt_T_min   0.616
_exptl_absorpt_coefficient_mu    2.685
_exptl_absorpt_correction_T_max  0.7474
_exptl_absorpt_correction_T_min  0.6691
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark brown'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    0.947
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             4960
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0330
_diffrn_reflns_av_unetI/netI     0.0284
_diffrn_reflns_Laue_measured_fraction_full 0.952
_diffrn_reflns_Laue_measured_fraction_max 0.952
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            29008
_diffrn_reflns_point_group_measured_fraction_full 0.952
_diffrn_reflns_point_group_measured_fraction_max 0.952
_diffrn_reflns_theta_full        36.999
_diffrn_reflns_theta_max         36.999
_diffrn_reflns_theta_min         2.622
_diffrn_ambient_temperature      102.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.952
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3202
_reflns_number_total             4269
_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       'SAINT V8.40A (?, 2016)'
_computing_data_collection       APEX3
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.262
_refine_diff_density_min         -0.353
_refine_diff_density_rms         0.097
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     694
_refine_ls_number_reflns         4062
_refine_ls_number_restraints     549
_refine_ls_R_factor_all          0.1593
_refine_ls_R_factor_gt           0.1394
_refine_ls_restrained_S_all      1.024
_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+400.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3733
_refine_ls_wR_factor_ref         0.3904
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 C14-C1 = C57-C1 = C23-C1 = C45-C23 = C59-C57 = C69-C59
 1.54 with sigma of 0.02
 N2-C6
 1.5 with sigma of 0.02
 C62-C22 = C29-C22 = C29-C17
 1.54 with sigma of 0.02
 C19-C17 = C52-C19
 1.54 with sigma of 0.02
 C47-C46
 1.54 with sigma of 0.02
 C56-C52
 1.5 with sigma of 0.02
 C57-C69
 2.5 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
S1 \\sim C2 \\sim C11 \\sim C5 \\sim C9 \\sim C10 \\sim C27 \\sim N2 \\sim C3
\\sim S2 \\sim C49 \\sim C18 \\sim C6 \\sim C51 \\sim C13 \\sim C8 \\sim C15
\\sim C17 \\sim C28 \\sim C24 \\sim C26 \\sim C43 \\sim O1 \\sim C38 \\sim C19
\\sim C29 \\sim N1 \\sim C7 \\sim C12 \\sim N6 \\sim C16 \\sim C53 \\sim C42
\\sim C39 \\sim C52 \\sim C22 \\sim C14 \\sim C30 \\sim C54 \\sim N4 \\sim S5
\\sim N3 \\sim N7 \\sim C41 \\sim C40 \\sim C62 \\sim C1 \\sim C50 \\sim S4
\\sim Cl2 \\sim Cl1 \\sim C23 \\sim C57 \\sim S3 \\sim C48 \\sim C45 \\sim C59
\\sim C37 \\sim C47 \\sim C69 \\sim C21 \\sim C46 \\sim C20 \\sim C4 \\sim C44
\\sim C31 \\sim C58 \\sim O2 \\sim C32 \\sim C25 \\sim C70 \\sim C35 \\sim C33
\\sim N5 \\sim N8 \\sim C34 \\sim Cl4 \\sim Cl3: within 2A with sigma of 0.02
and sigma for terminal atoms of 0.04
C46 \\sim S1 \\sim C2 \\sim C11 \\sim C5 \\sim C9 \\sim C10 \\sim C27 \\sim N2
\\sim C3 \\sim S2 \\sim C49 \\sim C18 \\sim C6 \\sim C51 \\sim C13 \\sim C8
\\sim C15 \\sim C17 \\sim C28 \\sim C24 \\sim C26 \\sim C43 \\sim O1 \\sim C38
\\sim C19 \\sim C29 \\sim N1 \\sim C7 \\sim C12 \\sim N6 \\sim C16 \\sim C53
\\sim C42 \\sim C39 \\sim C52 \\sim C22 \\sim C14 \\sim C30 \\sim C54 \\sim N4
\\sim S5 \\sim N3 \\sim N7 \\sim C41 \\sim C40 \\sim C62 \\sim C1 \\sim C50
\\sim S4 \\sim Cl2 \\sim Cl1 \\sim C23 \\sim C57 \\sim S3 \\sim C48 \\sim C45
\\sim C59 \\sim C37 \\sim C47 \\sim C69 \\sim C21 \\sim C20 \\sim C4 \\sim C44
\\sim C31 \\sim C58 \\sim O2 \\sim C32 \\sim C25 \\sim C70 \\sim C35 \\sim C33
\\sim N5 \\sim N8 \\sim C34 \\sim Cl4 \\sim Cl3: within 2A with sigma of 0.02
and sigma for terminal atoms of 0.04
N2: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C46) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C56) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4.a Ternary CH refined with riding coordinates:
 C1(H1), C17(H17)
4.b Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C14(H14A,H14B), C19(H19A,H19B), C22(H22A,H22B), C23(H23A,H23B),
 C29(H29A,H29B), C45(H45A,H45B), C52(H52A,H52B), C57(H57A,H57B), C59(H59A,H59B)
4.c Aromatic/amide H refined with riding coordinates:
 C21(H21), C27(H27), C39(H39), C42(H42), C32(H32), C35(H35)
4.d Fitted hexagon refined as free rotating group:
 C24(C13,C51,C28,C7,C12), C38(C39,C40,C41,C42,C43), C0AA(C31,C32,C33,C34,C35)
;
_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
S1 S 0.5885(2) 0.5437(3) 0.48725(19) 0.116(2) Uani 1 1 d . U . . .
S2 S 0.6497(2) 0.3740(3) 0.5339(2) 0.126(2) Uani 1 1 d . U . . .
S3 S 0.9037(2) 0.6679(3) 0.7398(2) 0.129(2) Uani 1 1 d . U . . .
S4 S 0.9207(2) 0.4805(3) 0.7490(2) 0.147(3) Uani 1 1 d . U . . .
Cl1 Cl 0.3913(3) 0.8200(4) 0.3720(3) 0.183(3) Uani 1 1 d . U . . .
Cl2 Cl 0.3012(3) 0.7444(4) 0.3078(3) 0.195(3) Uani 1 1 d . U . . .
Cl3 Cl 0.9529(4) 1.0317(4) 0.7843(3) 0.212(4) Uani 1 1 d . U . . .
S5 S 0.8147(3) 0.2989(3) 0.6598(3) 0.191(4) Uani 1 1 d . U . . .
Cl4 Cl 1.0677(4) 1.0251(4) 0.8504(3) 0.222(4) Uani 1 1 d . U . . .
O1 O 0.5260(6) 0.6317(7) 0.4500(5) 0.140(6) Uani 1 1 d . U . . .
O2 O 0.9164(6) 0.7850(7) 0.7568(6) 0.141(6) Uani 1 1 d . U . . .
N1 N 0.8152(7) 0.5666(9) 0.6581(6) 0.120(5) Uani 1 1 d . U . . .
N2 N 0.7156(7) 0.5268(8) 0.5709(6) 0.118(5) Uani 1 1 d D U . . .
N3 N 0.3958(9) 0.3967(12) 0.3871(8) 0.151(9) Uani 1 1 d . U . . .
C1 C 0.7489(10) 0.6425(10) 0.6637(8) 0.156(7) Uani 1 1 d D U . . .
H1 H 0.720313 0.616022 0.645456 0.187 Uiso 1 1 calc R . . . .
C2 C 0.6310(9) 0.4891(11) 0.5152(7) 0.110(6) Uani 1 1 d . U . . .
C3 C 0.6959(9) 0.4302(11) 0.5627(7) 0.111(6) Uani 1 1 d . U . . .
C4 C 1.0393(11) 0.7909(12) 0.8413(9) 0.135(7) Uani 1 1 d . U . . .
C5 C 0.6782(10) 0.4840(12) 0.5472(8) 0.114(6) Uani 1 1 d . U . . .
C6 C 0.7211(8) 0.5859(10) 0.5477(7) 0.123(6) Uani 1 1 d D U . . .
H6A H 0.725205 0.618903 0.570548 0.148 Uiso 1 1 calc R . . . .
H6B H 0.689504 0.593735 0.521957 0.148 Uiso 1 1 calc R . . . .
C8 C 0.4122(9) 0.5563(13) 0.3825(7) 0.122(6) Uani 1 1 d . U . . .
C9 C 0.6092(8) 0.4308(11) 0.5043(7) 0.109(5) Uani 1 1 d . U . . .
N4 N 0.8465(8) 0.3595(9) 0.6820(8) 0.166(7) Uani 1 1 d . U . . .
C10 C 0.5560(9) 0.4287(13) 0.4726(7) 0.124(6) Uani 1 1 d . U . . .
C11 C 0.5397(9) 0.4892(11) 0.4607(7) 0.111(6) Uani 1 1 d . U . . .
C14 C 0.7962(8) 0.6257(11) 0.6485(8) 0.137(7) Uani 1 1 d D U . . .
H14A H 0.788349 0.632122 0.614427 0.164 Uiso 1 1 calc R . . . .
H14B H 0.824602 0.653653 0.663505 0.164 Uiso 1 1 calc R . . . .
C15 C 0.4834(11) 0.6155(13) 0.4249(9) 0.122(6) Uani 1 1 d . U . . .
N5 N 1.1073(9) 0.6612(13) 0.8934(9) 0.168(10) Uani 1 1 d . U . . .
C16 C 0.3885(10) 0.4466(17) 0.3773(9) 0.129(9) Uani 1 1 d . U . . .
N6 N 0.7654(7) 0.3282(8) 0.6219(7) 0.152(6) Uani 1 1 d . U . . .
C17 C 0.7694(9) 0.5832(10) 0.5282(8) 0.140(7) Uani 1 1 d D U . . .
H17 H 0.800083 0.577771 0.555944 0.169 Uiso 1 1 calc R . . . .
C18 C 0.4639(9) 0.5521(13) 0.4155(7) 0.117(6) Uani 1 1 d . U . . .
C19 C 0.7709(9) 0.5306(12) 0.4959(7) 0.155(8) Uani 1 1 d D U . . .
H19A H 0.766976 0.493304 0.512634 0.186 Uiso 1 1 calc R . . . .
H19B H 0.805935 0.529572 0.490578 0.186 Uiso 1 1 calc R . . . .
C20 C 0.9975(10) 0.7554(14) 0.8121(8) 0.123(6) Uani 1 1 d . U . . .
C21 C 0.9940(9) 0.6937(12) 0.8101(8) 0.126(7) Uani 1 1 d . U . . .
H21 H 1.023552 0.675564 0.830751 0.152 Uiso 1 1 calc R . . . .
C22 C 0.8223(9) 0.6577(13) 0.4888(9) 0.181(9) Uani 1 1 d D U . . .
H22A H 0.816047 0.633325 0.460040 0.217 Uiso 1 1 calc R . . . .
H22B H 0.853075 0.640098 0.511282 0.217 Uiso 1 1 calc R . . . .
C23 C 0.7548(9) 0.6275(11) 0.7138(8) 0.158(8) Uani 1 1 d D U . . .
H23A H 0.785192 0.649702 0.733033 0.190 Uiso 1 1 calc R . . . .
H23B H 0.762665 0.584254 0.718344 0.190 Uiso 1 1 calc R . . . .
C24 C 0.7739(7) 0.3897(6) 0.6238(6) 0.129(6) Uani 1 1 d . U . . .
C13 C 0.7417(5) 0.4325(8) 0.5967(5) 0.113(6) Uani 1 1 d G U . . .
C51 C 0.7533(6) 0.4930(7) 0.6042(5) 0.114(6) Uani 1 1 d G U . . .
C28 C 0.7971(7) 0.5106(6) 0.6388(6) 0.118(6) Uani 1 1 d G U . . .
C7 C 0.8293(5) 0.4678(8) 0.6659(5) 0.129(6) Uani 1 1 d G U . . .
C12 C 0.8177(6) 0.4073(7) 0.6584(6) 0.142(7) Uani 1 1 d G U . . .
C25 C 1.0967(12) 0.7105(18) 0.8838(11) 0.153(10) Uani 1 1 d . U . . .
C26 C 0.3789(10) 0.5078(15) 0.3644(8) 0.128(7) Uani 1 1 d . U . . .
C27 C 0.4893(9) 0.5004(12) 0.4319(7) 0.117(6) Uani 1 1 d . U . . .
H27 H 0.469229 0.465256 0.422123 0.140 Uiso 1 1 calc R . . . .
C29 C 0.7752(9) 0.6465(11) 0.5090(8) 0.153(8) Uani 1 1 d D U . . .
H29A H 0.777320 0.675633 0.534508 0.184 Uiso 1 1 calc R . . . .
H29B H 0.743023 0.655483 0.484286 0.184 Uiso 1 1 calc R . . . .
C30 C 0.8566(9) 0.5567(11) 0.6954(9) 0.123(6) Uani 1 1 d . U . . .
C37 C 0.9591(8) 0.6510(12) 0.7861(8) 0.123(6) Uani 1 1 d . U . . .
N7 N 0.2906(9) 0.5202(10) 0.3012(7) 0.160(8) Uani 1 1 d . U . . .
C38 C 0.4411(5) 0.6524(9) 0.3989(5) 0.133(6) Uani 1 1 d . U . . .
C39 C 0.4383(6) 0.7145(8) 0.3990(5) 0.134(7) Uani 1 1 d G U . . .
H39 H 0.466160 0.737226 0.417938 0.161 Uiso 1 1 calc R . . . .
C40 C 0.3946(8) 0.7435(6) 0.3715(6) 0.145(7) Uani 1 1 d G U . . .
C41 C 0.3538(6) 0.7102(9) 0.3438(5) 0.147(7) Uani 1 1 d G U . . .
C42 C 0.3566(6) 0.6481(9) 0.3436(5) 0.137(7) Uani 1 1 d G U . . .
H42 H 0.328713 0.625392 0.324672 0.165 Uiso 1 1 calc R . . . .
C43 C 0.4003(7) 0.6192(6) 0.3712(6) 0.129(6) Uani 1 1 d G U . . .
C44 C 0.9562(13) 0.7954(14) 0.7851(10) 0.132(8) Uani 1 1 d . U . . .
C45 C 0.7076(9) 0.6415(12) 0.7323(10) 0.177(10) Uani 1 1 d D U . . .
H45A H 0.676417 0.626213 0.708867 0.213 Uiso 1 1 calc R . . . .
H45B H 0.704152 0.685641 0.732524 0.213 Uiso 1 1 calc R . . . .
C46 C 1.0103(8) 0.5587(11) 0.8362(8) 0.154(9) Uani 1 1 d D U . . .
C47 C 0.9680(9) 0.5887(12) 0.7942(8) 0.136(7) Uani 1 1 d D U . . .
C48 C 0.9300(9) 0.5569(11) 0.7616(9) 0.134(6) Uani 1 1 d . U . . .
C49 C 0.5272(9) 0.3680(11) 0.4579(9) 0.160(10) Uani 1 1 d . U . . .
C50 C 0.8923(8) 0.5924(11) 0.7284(8) 0.124(6) Uani 1 1 d . U . . .
C52 C 0.7304(9) 0.5289(12) 0.4478(8) 0.175(9) Uani 1 1 d D U . . .
H52A H 0.740300 0.558819 0.427242 0.210 Uiso 1 1 calc R . . . .
H52B H 0.696056 0.540587 0.451724 0.210 Uiso 1 1 calc R . . . .
C53 C 0.3297(11) 0.5159(12) 0.3305(9) 0.141(8) Uani 1 1 d . U . . .
C54 C 0.8671(9) 0.4982(12) 0.7027(8) 0.135(6) Uani 1 1 d . U . . .
C57 C 0.7333(10) 0.7068(9) 0.6460(9) 0.177(8) Uani 1 1 d D U . . .
H57A H 0.732573 0.709174 0.612679 0.212 Uiso 1 1 calc R . . . .
H57B H 0.697627 0.714944 0.648386 0.212 Uiso 1 1 calc R . . . .
C58 C 1.0852(13) 0.7718(16) 0.8735(10) 0.155(8) Uani 1 1 d . U . . .
C59 C 0.7698(10) 0.7558(10) 0.6727(9) 0.185(9) Uani 1 1 d D U . . .
H59A H 0.805982 0.745723 0.672774 0.222 Uiso 1 1 calc R . . . .
H59B H 0.768152 0.755811 0.705516 0.222 Uiso 1 1 calc R . . . .
C62 C 0.8393(13) 0.7215(13) 0.4761(12) 0.233(14) Uani 1 1 d D U . . .
C69 C 0.7571(15) 0.8203(12) 0.6524(12) 0.251(14) Uani 1 1 d D U . . .
N8 N 1.1507(12) 0.8423(14) 0.9290(11) 0.239(12) Uani 1 1 d . U . . .
C70 C 1.1217(13) 0.8137(15) 0.9019(11) 0.184(10) Uani 1 1 d . U . . .
C0AA C 0.9770(9) 0.8572(9) 0.7974(7) 0.151(10) Uani 1 1 d . . . . .
C31 C 1.0264(9) 0.8540(8) 0.8282(7) 0.142(7) Uani 1 1 d G U . . .
C32 C 1.0534(6) 0.9063(11) 0.8448(5) 0.158(8) Uani 1 1 d G U . . .
H32 H 1.087184 0.904090 0.865856 0.189 Uiso 1 1 calc R . . . .
C33 C 1.0310(9) 0.9617(8) 0.8306(7) 0.171(8) Uani 1 1 d G U . . .
C34 C 0.9815(9) 0.9649(9) 0.7998(7) 0.171(8) Uani 1 1 d G U . . .
C35 C 0.9545(6) 0.9126(12) 0.7833(5) 0.167(9) Uani 1 1 d G U . . .
H35 H 0.920754 0.914823 0.762213 0.201 Uiso 1 1 calc R . . . .
C56 C 0.7254(14) 0.4662(14) 0.4237(12) 0.236(14) Uani 1 1 d D U . . .
C36 C 0.704(2) 0.6181(18) 0.7817(12) 0.33(3) 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
S1 C2 1.72(2) . ?
S1 C11 1.80(2) . ?
S2 C3 1.80(2) . ?
S2 C9 1.74(2) . ?
S3 C37 1.77(2) . ?
S3 C50 1.73(2) . ?
S4 C48 1.75(3) . ?
S4 C54 1.74(2) . ?
Cl1 C40 1.712(15) . ?
Cl2 C41 1.699(14) . ?
Cl3 C34 1.684(18) . ?
S5 N4 1.64(2) . ?
S5 N6 1.621(19) . ?
Cl4 C33 1.732(17) . ?
O1 C15 1.23(3) . ?
O2 C44 1.19(3) . ?
N1 C14 1.41(2) . ?
N1 C28 1.41(2) . ?
N1 C30 1.36(2) . ?
N2 C5 1.42(3) . ?
N2 C6 1.517(17) . ?
N2 C51 1.422(19) . ?
N3 C16 1.16(3) . ?
C1 C14 1.500(18) . ?
C1 C23 1.498(18) . ?
C1 C57 1.548(18) . ?
C2 C5 1.36(3) . ?
C2 C9 1.43(3) . ?
C3 C5 1.33(3) . ?
C3 C13 1.36(2) . ?
C4 C20 1.45(3) . ?
C4 C58 1.40(4) . ?
C4 C31 1.48(3) . ?
C6 C17 1.55(3) . ?
C8 C18 1.46(3) . ?
C8 C26 1.41(3) . ?
C8 C43 1.46(3) . ?
C9 C10 1.48(3) . ?
N4 C12 1.39(2) . ?
C10 C11 1.43(3) . ?
C10 C49 1.56(3) . ?
C11 C27 1.41(3) . ?
C15 C18 1.51(3) . ?
C15 C38 1.44(3) . ?
N5 C25 1.15(3) . ?
C16 C26 1.42(4) . ?
N6 C24 1.39(2) . ?
C17 C19 1.527(18) . ?
C17 C29 1.549(18) . ?
C18 C27 1.36(3) . ?
C19 C52 1.543(18) . ?
C20 C21 1.38(3) . ?
C20 C44 1.48(4) . ?
C21 C37 1.39(3) . ?
C22 C29 1.554(19) . ?
C22 C62 1.573(19) . ?
C23 C45 1.536(19) . ?
C24 C13 1.3900 . ?
C24 C12 1.3900 . ?
C13 C51 1.3900 . ?
C51 C28 1.3900 . ?
C28 C7 1.3900 . ?
C7 C12 1.3900 . ?
C7 C54 1.44(2) . ?
C25 C58 1.42(4) . ?
C26 C53 1.43(3) . ?
C30 C50 1.42(3) . ?
C30 C54 1.34(3) . ?
C37 C47 1.42(3) . ?
N7 C53 1.17(2) . ?
C38 C39 1.3900 . ?
C38 C43 1.3900 . ?
C39 C40 1.3900 . ?
C40 C41 1.3900 . ?
C41 C42 1.3900 . ?
C42 C43 1.3900 . ?
C44 C0AA 1.50(3) . ?
C45 C36 1.59(4) . ?
C46 C47 1.590(18) . ?
C47 C48 1.40(3) . ?
C48 C50 1.44(3) . ?
C52 C56 1.564(19) . ?
C57 C59 1.536(18) . ?
C58 C70 1.45(4) . ?
C59 C69 1.564(19) . ?
N8 C70 1.15(3) . ?
C0AA C31 1.3900 . ?
C0AA C35 1.3900 . ?
C31 C32 1.3900 . ?
C32 C33 1.3900 . ?
C33 C34 1.3900 . ?
C34 C35 1.3900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 S1 C11 92.1(11) . . ?
C9 S2 C3 89.1(11) . . ?
C50 S3 C37 90.7(11) . . ?
C54 S4 C48 89.3(12) . . ?
N6 S5 N4 100.5(10) . . ?
C28 N1 C14 132.9(17) . . ?
C30 N1 C14 119(2) . . ?
C30 N1 C28 107.7(19) . . ?
C5 N2 C6 119.9(18) . . ?
C51 N2 C5 105.0(18) . . ?
C51 N2 C6 130.0(17) . . ?
C14 C1 C57 107(2) . . ?
C23 C1 C14 112(2) . . ?
C23 C1 C57 119(2) . . ?
C5 C2 S1 140(2) . . ?
C5 C2 C9 109(2) . . ?
C9 C2 S1 111.2(17) . . ?
C5 C3 S2 109.4(19) . . ?
C5 C3 C13 113(2) . . ?
C13 C3 S2 137.8(18) . . ?
C20 C4 C31 106(2) . . ?
C58 C4 C20 129(3) . . ?
C58 C4 C31 125(3) . . ?
C2 C5 N2 133(2) . . ?
C3 C5 N2 107(2) . . ?
C3 C5 C2 120(3) . . ?
N2 C6 C17 109.2(18) . . ?
C26 C8 C18 126(3) . . ?
C26 C8 C43 125(2) . . ?
C43 C8 C18 109(2) . . ?
C2 C9 S2 112.9(17) . . ?
C2 C9 C10 116(2) . . ?
C10 C9 S2 131.1(19) . . ?
C12 N4 S5 106.0(14) . . ?
C9 C10 C49 121(2) . . ?
C11 C10 C9 108(2) . . ?
C11 C10 C49 131(2) . . ?
C10 C11 S1 113.2(18) . . ?
C27 C11 S1 127(2) . . ?
C27 C11 C10 119(2) . . ?
N1 C14 C1 117(2) . . ?
O1 C15 C18 127(2) . . ?
O1 C15 C38 128(3) . . ?
C38 C15 C18 105(2) . . ?
N3 C16 C26 179(3) . . ?
C24 N6 S5 106.1(14) . . ?
C19 C17 C6 116(2) . . ?
C19 C17 C29 117(2) . . ?
C29 C17 C6 106.1(19) . . ?
C8 C18 C15 106(3) . . ?
C27 C18 C8 126(3) . . ?
C27 C18 C15 128(2) . . ?
C17 C19 C52 118(2) . . ?
C4 C20 C44 110(3) . . ?
C21 C20 C4 127(3) . . ?
C21 C20 C44 123(3) . . ?
C20 C21 C37 137(3) . . ?
C29 C22 C62 124(3) . . ?
C1 C23 C45 116(2) . . ?
C13 C24 N6 126.0(15) . . ?
C13 C24 C12 120.0 . . ?
C12 C24 N6 113.9(15) . . ?
C3 C13 C24 134.1(16) . . ?
C3 C13 C51 105.9(16) . . ?
C51 C13 C24 120.0 . . ?
C13 C51 N2 108.6(14) . . ?
C13 C51 C28 120.0 . . ?
C28 C51 N2 131.4(14) . . ?
C51 C28 N1 133.1(14) . . ?
C7 C28 N1 106.5(14) . . ?
C7 C28 C51 120.0 . . ?
C28 C7 C12 120.0 . . ?
C28 C7 C54 108.2(16) . . ?
C12 C7 C54 131.2(16) . . ?
C24 C12 N4 113.3(15) . . ?
C7 C12 N4 126.7(15) . . ?
C7 C12 C24 120.0 . . ?
N5 C25 C58 178(4) . . ?
C8 C26 C16 126(3) . . ?
C8 C26 C53 122(3) . . ?
C16 C26 C53 112(2) . . ?
C18 C27 C11 132(2) . . ?
C17 C29 C22 118(2) . . ?
N1 C30 C50 136(2) . . ?
C54 C30 N1 112(2) . . ?
C54 C30 C50 111(2) . . ?
C21 C37 S3 124(2) . . ?
C21 C37 C47 122(2) . . ?
C47 C37 S3 114.0(17) . . ?
C39 C38 C15 127.1(19) . . ?
C39 C38 C43 120.0 . . ?
C43 C38 C15 112.9(19) . . ?
C38 C39 C40 120.0 . . ?
C39 C40 Cl1 119.7(13) . . ?
C41 C40 Cl1 120.3(13) . . ?
C41 C40 C39 120.0 . . ?
C40 C41 Cl2 121.1(13) . . ?
C40 C41 C42 120.0 . . ?
C42 C41 Cl2 118.9(13) . . ?
C43 C42 C41 120.0 . . ?
C38 C43 C8 106.8(17) . . ?
C42 C43 C8 132.8(17) . . ?
C42 C43 C38 120.0 . . ?
O2 C44 C20 131(3) . . ?
O2 C44 C0AA 124(3) . . ?
C20 C44 C0AA 105(3) . . ?
C23 C45 C36 122(3) . . ?
C37 C47 C46 127(2) . . ?
C48 C47 C37 108.8(19) . . ?
C48 C47 C46 124(2) . . ?
C47 C48 S4 132.8(19) . . ?
C47 C48 C50 116(2) . . ?
C50 C48 S4 110.9(18) . . ?
C30 C50 S3 137.3(18) . . ?
C30 C50 C48 112(2) . . ?
C48 C50 S3 110.3(17) . . ?
C19 C52 C56 114(2) . . ?
N7 C53 C26 176(3) . . ?
C7 C54 S4 138.7(19) . . ?
C30 C54 S4 116(2) . . ?
C30 C54 C7 105(2) . . ?
C59 C57 C1 114.3(19) . . ?
C4 C58 C25 123(3) . . ?
C4 C58 C70 122(3) . . ?
C25 C58 C70 115(3) . . ?
C57 C59 C69 114(2) . . ?
N8 C70 C58 171(4) . . ?
C31 C0AA C44 110(2) . . ?
C31 C0AA C35 120.0 . . ?
C35 C0AA C44 130(2) . . ?
C0AA C31 C4 110(2) . . ?
C32 C31 C4 130(2) . . ?
C32 C31 C0AA 120.0 . . ?
C33 C32 C31 120.0 . . ?
C32 C33 Cl4 117.8(17) . . ?
C34 C33 Cl4 122.1(17) . . ?
C34 C33 C32 120.0 . . ?
C33 C34 Cl3 120.4(17) . . ?
C33 C34 C35 120.0 . . ?
C35 C34 Cl3 119.6(17) . . ?
C34 C35 C0AA 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S1 C2 C5 N2 -4(4) . . . . ?
S1 C2 C5 C3 174(2) . . . . ?
S1 C2 C9 S2 -177.3(10) . . . . ?
S1 C2 C9 C10 0(2) . . . . ?
S1 C11 C27 C18 2(3) . . . . ?
S2 C3 C5 N2 179.8(13) . . . . ?
S2 C3 C5 C2 1(3) . . . . ?
S2 C3 C13 C24 2(3) . . . . ?
S2 C3 C13 C51 -174.6(19) . . . . ?
S2 C9 C10 C11 176.0(16) . . . . ?
S2 C9 C10 C49 -4(3) . . . . ?
S3 C37 C47 C46 -172.8(19) . . . . ?
S3 C37 C47 C48 2(3) . . . . ?
S4 C48 C50 S3 -177.5(12) . . . . ?
S4 C48 C50 C30 2(3) . . . . ?
Cl1 C40 C41 Cl2 3.1(11) . . . . ?
Cl1 C40 C41 C42 -179.8(12) . . . . ?
Cl2 C41 C42 C43 177.2(12) . . . . ?
Cl3 C34 C35 C0AA -177.3(12) . . . . ?
S5 N4 C12 C24 -2.0(19) . . . . ?
S5 N4 C12 C7 179.1(11) . . . . ?
S5 N6 C24 C13 179.1(10) . . . . ?
S5 N6 C24 C12 -4.6(18) . . . . ?
Cl4 C33 C34 Cl3 -5.7(12) . . . . ?
Cl4 C33 C34 C35 177.0(12) . . . . ?
O1 C15 C18 C8 -178(2) . . . . ?
O1 C15 C18 C27 -1(4) . . . . ?
O1 C15 C38 C39 -5(3) . . . . ?
O1 C15 C38 C43 175(2) . . . . ?
O2 C44 C0AA C31 -174(2) . . . . ?
O2 C44 C0AA C35 6(3) . . . . ?
N1 C28 C7 C12 173.1(15) . . . . ?
N1 C28 C7 C54 0.8(16) . . . . ?
N1 C30 C50 S3 0(5) . . . . ?
N1 C30 C50 C48 -180(3) . . . . ?
N1 C30 C54 S4 178.5(16) . . . . ?
N1 C30 C54 C7 1(3) . . . . ?
N2 C6 C17 C19 54(2) . . . . ?
N2 C6 C17 C29 -175.2(17) . . . . ?
N2 C51 C28 N1 12(2) . . . . ?
N2 C51 C28 C7 -177.2(17) . . . . ?
C1 C23 C45 C36 169(2) . . . . ?
C1 C57 C59 C69 175(3) . . . . ?
C2 S1 C11 C10 -0.9(17) . . . . ?
C2 S1 C11 C27 177.4(19) . . . . ?
C2 C9 C10 C11 0(3) . . . . ?
C2 C9 C10 C49 -180(2) . . . . ?
C3 S2 C9 C2 1.7(16) . . . . ?
C3 S2 C9 C10 -175(2) . . . . ?
C3 C13 C51 N2 -5.2(15) . . . . ?
C3 C13 C51 C28 177.0(15) . . . . ?
C4 C20 C21 C37 180(2) . . . . ?
C4 C20 C44 O2 178(3) . . . . ?
C4 C20 C44 C0AA 3(2) . . . . ?
C4 C31 C32 C33 -173.3(19) . . . . ?
C5 N2 C6 C17 -102(2) . . . . ?
C5 N2 C51 C13 6.6(17) . . . . ?
C5 N2 C51 C28 -176.0(13) . . . . ?
C5 C2 C9 S2 -1(2) . . . . ?
C5 C2 C9 C10 175.7(17) . . . . ?
C5 C3 C13 C24 178.1(15) . . . . ?
C5 C3 C13 C51 2(2) . . . . ?
C6 N2 C5 C2 -30(3) . . . . ?
C6 N2 C5 C3 152(2) . . . . ?
C6 N2 C51 C13 -147.6(18) . . . . ?
C6 N2 C51 C28 30(3) . . . . ?
C6 C17 C19 C52 68(3) . . . . ?
C6 C17 C29 C22 178(2) . . . . ?
C8 C18 C27 C11 175(2) . . . . ?
C9 S2 C3 C5 -1.7(18) . . . . ?
C9 S2 C3 C13 175(2) . . . . ?
C9 C2 C5 N2 -178(2) . . . . ?
C9 C2 C5 C3 0(3) . . . . ?
C9 C10 C11 S1 1(2) . . . . ?
C9 C10 C11 C27 -177.7(17) . . . . ?
N4 S5 N6 C24 3.1(18) . . . . ?
C10 C11 C27 C18 180(2) . . . . ?
C11 S1 C2 C5 -174(3) . . . . ?
C11 S1 C2 C9 0.7(16) . . . . ?
C14 N1 C28 C51 -2(3) . . . . ?
C14 N1 C28 C7 -174(2) . . . . ?
C14 N1 C30 C50 -7(4) . . . . ?
C14 N1 C30 C54 174(2) . . . . ?
C14 C1 C23 C45 -178(2) . . . . ?
C14 C1 C57 C59 -73(3) . . . . ?
C15 C18 C27 C11 -1(4) . . . . ?
C15 C38 C39 C40 179.6(17) . . . . ?
C15 C38 C43 C8 6.5(15) . . . . ?
C15 C38 C43 C42 -179.6(15) . . . . ?
N6 S5 N4 C12 -0.7(19) . . . . ?
N6 C24 C13 C3 0(2) . . . . ?
N6 C24 C13 C51 176.0(19) . . . . ?
N6 C24 C12 N4 4.5(18) . . . . ?
N6 C24 C12 C7 -176.5(17) . . . . ?
C17 C19 C52 C56 -164(3) . . . . ?
C18 C8 C26 C16 4(4) . . . . ?
C18 C8 C26 C53 -177(2) . . . . ?
C18 C8 C43 C38 -4.3(18) . . . . ?
C18 C8 C43 C42 -177.1(13) . . . . ?
C18 C15 C38 C39 174.5(13) . . . . ?
C18 C15 C38 C43 -5.9(19) . . . . ?
C19 C17 C29 C22 -52(3) . . . . ?
C20 C4 C58 C25 -3(5) . . . . ?
C20 C4 C58 C70 -176(3) . . . . ?
C20 C4 C31 C0AA 7(2) . . . . ?
C20 C4 C31 C32 -179.1(13) . . . . ?
C20 C21 C37 S3 8(4) . . . . ?
C20 C21 C37 C47 -178(3) . . . . ?
C20 C44 C0AA C31 1(2) . . . . ?
C20 C44 C0AA C35 -178.6(13) . . . . ?
C21 C20 C44 O2 -4(4) . . . . ?
C21 C20 C44 C0AA -179(2) . . . . ?
C21 C37 C47 C46 13(4) . . . . ?
C21 C37 C47 C48 -173(2) . . . . ?
C23 C1 C14 N1 51(3) . . . . ?
C23 C1 C57 C59 56(3) . . . . ?
C24 C13 C51 N2 177.8(14) . . . . ?
C24 C13 C51 C28 0.0 . . . . ?
C13 C3 C5 N2 2(3) . . . . ?
C13 C3 C5 C2 -175.9(18) . . . . ?
C13 C24 C12 N4 -179.1(18) . . . . ?
C13 C24 C12 C7 0.0 . . . . ?
C13 C51 C28 N1 -171.0(19) . . . . ?
C13 C51 C28 C7 0.0 . . . . ?
C51 N2 C5 C2 173(2) . . . . ?
C51 N2 C5 C3 -5(2) . . . . ?
C51 N2 C6 C17 49(3) . . . . ?
C51 C28 C7 C12 0.0 . . . . ?
C51 C28 C7 C54 -172.3(16) . . . . ?
C28 N1 C14 C1 73(3) . . . . ?
C28 N1 C30 C50 178(3) . . . . ?
C28 N1 C30 C54 -1(3) . . . . ?
C28 C7 C12 N4 179(2) . . . . ?
C28 C7 C12 C24 0.0 . . . . ?
C28 C7 C54 S4 -178(2) . . . . ?
C28 C7 C54 C30 -1(2) . . . . ?
C12 C24 C13 C3 -176(2) . . . . ?
C12 C24 C13 C51 0.0 . . . . ?
C12 C7 C54 S4 11(4) . . . . ?
C12 C7 C54 C30 -172.3(16) . . . . ?
C26 C8 C18 C15 -179(2) . . . . ?
C26 C8 C18 C27 4(4) . . . . ?
C26 C8 C43 C38 175.2(19) . . . . ?
C26 C8 C43 C42 2(3) . . . . ?
C29 C17 C19 C52 -58(3) . . . . ?
C30 N1 C14 C1 -100(2) . . . . ?
C30 N1 C28 C51 171.7(15) . . . . ?
C30 N1 C28 C7 -0.1(18) . . . . ?
C37 S3 C50 C30 -177(3) . . . . ?
C37 S3 C50 C48 2.4(19) . . . . ?
C37 C47 C48 S4 174(2) . . . . ?
C37 C47 C48 C50 0(3) . . . . ?
C38 C15 C18 C8 3(2) . . . . ?
C38 C15 C18 C27 180(2) . . . . ?
C38 C39 C40 Cl1 179.8(12) . . . . ?
C38 C39 C40 C41 0.0 . . . . ?
C39 C38 C43 C8 -173.9(15) . . . . ?
C39 C38 C43 C42 0.0 . . . . ?
C39 C40 C41 Cl2 -177.1(12) . . . . ?
C39 C40 C41 C42 0.0 . . . . ?
C40 C41 C42 C43 0.0 . . . . ?
C41 C42 C43 C8 172.0(19) . . . . ?
C41 C42 C43 C38 0.0 . . . . ?
C43 C8 C18 C15 1(2) . . . . ?
C43 C8 C18 C27 -176(2) . . . . ?
C43 C8 C26 C16 -176(2) . . . . ?
C43 C8 C26 C53 3(4) . . . . ?
C43 C38 C39 C40 0.0 . . . . ?
C44 C20 C21 C37 2(5) . . . . ?
C44 C0AA C31 C4 -5.0(17) . . . . ?
C44 C0AA C31 C32 -179.6(16) . . . . ?
C44 C0AA C35 C34 179.6(19) . . . . ?
C46 C47 C48 S4 -11(4) . . . . ?
C46 C47 C48 C50 175(2) . . . . ?
C47 C48 C50 S3 -2(3) . . . . ?
C47 C48 C50 C30 177(2) . . . . ?
C48 S4 C54 C7 178(3) . . . . ?
C48 S4 C54 C30 2(2) . . . . ?
C49 C10 C11 S1 -180(2) . . . . ?
C49 C10 C11 C27 2(4) . . . . ?
C50 S3 C37 C21 172(2) . . . . ?
C50 S3 C37 C47 -2(2) . . . . ?
C50 C30 C54 S4 -1(3) . . . . ?
C50 C30 C54 C7 -177.9(18) . . . . ?
C54 S4 C48 C47 -176(3) . . . . ?
C54 S4 C48 C50 -2.0(19) . . . . ?
C54 C7 C12 N4 -11(2) . . . . ?
C54 C7 C12 C24 170(2) . . . . ?
C54 C30 C50 S3 178(2) . . . . ?
C54 C30 C50 C48 -1(3) . . . . ?
C57 C1 C14 N1 -175.7(19) . . . . ?
C57 C1 C23 C45 55(3) . . . . ?
C58 C4 C20 C21 0(4) . . . . ?
C58 C4 C20 C44 178(3) . . . . ?
C58 C4 C31 C0AA -177(2) . . . . ?
C58 C4 C31 C32 -3(3) . . . . ?
C62 C22 C29 C17 -169(2) . . . . ?
C0AA C31 C32 C33 0.0 . . . . ?
C31 C4 C20 C21 176(2) . . . . ?
C31 C4 C20 C44 -6(2) . . . . ?
C31 C4 C58 C25 -178(2) . . . . ?
C31 C4 C58 C70 9(4) . . . . ?
C31 C0AA C35 C34 0.0 . . . . ?
C31 C32 C33 Cl4 -177.1(11) . . . . ?
C31 C32 C33 C34 0.0 . . . . ?
C32 C33 C34 Cl3 177.3(12) . . . . ?
C32 C33 C34 C35 0.0 . . . . ?
C33 C34 C35 C0AA 0.0 . . . . ?
C35 C0AA C31 C4 174.6(16) . . . . ?
C35 C0AA C31 C32 0.0 . . . . ?

_platon_squeeze_details          
;
TITL c9_a.res in C2/c
CELL   26.6758   22.3323   29.7990     90.00    105.66     90.00
SPGR C2/c
# Solvent Accessible Volume =      7005
# Electrons Found in S.A.V. =      1482
# Note: Atoms in Void are Labelled as Cxxx and Qxxx for all Others
C101 0.826 0.463 0.320 !       2.38 eA-3
C102 0.910 0.265 0.828 !       2.20 eA-3
C103 0.622 0.118 0.438 !       2.03 eA-3
C104 0.490 0.157 0.194 !       1.91 eA-3
Q105 0.689 0.376 0.810 !       1.89 eA-3
C106 0.492 0.131 0.336 !       1.79 eA-3
Q107 0.553 0.023 0.921 !       1.76 eA-3
C108 0.613 0.019 0.578 !       1.54 eA-3
C109 0.193 0.395 0.727 !       1.51 eA-3
C110 0.659 0.150 0.483 !       1.47 eA-3
C111 0.592 0.026 0.062 !       1.46 eA-3
C112 0.439 0.056 0.461 !       1.45 eA-3
C113 0.439 0.060 0.107 !       1.44 eA-3
C114 0.133 0.497 0.600 !       1.43 eA-3
Q115 0.359 0.351 0.211 !       1.41 eA-3
Q116 0.108 0.284 0.545 !       1.39 eA-3
C117 0.198 0.294 0.048 !       1.38 eA-3
C118 0.817 0.064 0.191 !       1.29 eA-3
Q119 0.985 0.242 0.577 !       1.24 eA-3
C120 0.929 0.497 0.492 !       1.23 eA-3
C121 0.643 0.047 0.140 !       1.21 eA-3
C122 0.665 0.471 0.798 !       1.17 eA-3
C123 0.377 0.156 0.303 !       1.13 eA-3
C124 0.493 0.147 0.983 !       1.12 eA-3
C125 0.054 0.482 0.041 !       1.07 eA-3
C126 0.644 0.205 0.501 !       1.07 eA-3
C127 0.594 0.158 0.166 !       1.04 eA-3
C128 0.887 0.401 0.833 !       0.98 eA-3
C129 0.663 0.173 0.211 !       0.97 eA-3
C130 0.972 0.322 0.735 !       0.95 eA-3
C131 0.916 0.424 0.929 !       0.95 eA-3
C132 0.914 0.455 0.522 !       0.93 eA-3
C133 0.982 0.296 0.836 !       0.93 eA-3
C134 0.304 0.047 0.302 !       0.91 eA-3
C135 0.537 0.221 0.006 !       0.91 eA-3
C136 0.041 0.467 0.485 !       0.90 eA-3
Q137 0.030 0.460 0.398 !       0.90 eA-3
C138 0.400 0.336 0.197 !       0.89 eA-3
Q139 0.710 0.344 0.828 !       0.83 eA-3
Q140 0.999 0.249 0.547 !       0.76 eA-3
Q141 0.788 0.165 0.588 !       0.76 eA-3
C142 0.543 0.220 0.446 !       0.75 eA-3
C143 0.300 0.010 0.354 !       0.74 eA-3
C144 0.577 0.175 0.491 !       0.74 eA-3
C145 0.971 0.266 0.640 !       0.72 eA-3
C146 0.469 0.044 0.007 !       0.72 eA-3
C147 0.039 0.257 0.806 !       0.65 eA-3
C148 0.961 0.307 0.855 !       0.65 eA-3
C149 0.265 0.189 0.912 !       0.64 eA-3
Q150 0.786 0.419 0.298 !       0.64 eA-3
Q151 0.435 0.270 0.148 !       0.63 eA-3
Q152 0.851 0.075 0.653 !       0.63 eA-3
C153 0.495 0.198 0.460 !       0.63 eA-3
C154 0.960 0.290 0.792 !       0.61 eA-3
C155 0.931 0.318 0.957 !       0.61 eA-3
Q156 0.841 0.225 0.522 !       0.61 eA-3
C157 0.565 0.304 0.241 !       0.60 eA-3
C158 0.480 0.184 0.088 !       0.60 eA-3
C159 0.640 0.232 0.440 !       0.59 eA-3
C160 0.557 0.239 0.037 !       0.59 eA-3
C161 0.366 0.276 0.068 !       0.58 eA-3
C162 0.540 0.359 0.296 !       0.58 eA-3
C163 0.962 0.181 0.736 !       0.58 eA-3
C164 0.922 0.387 0.875 !       0.57 eA-3
C165 0.506 0.095-0.001 !       0.57 eA-3
C166 0.079 0.158 0.764 !       0.57 eA-3
C167 0.968 0.418 0.464 !       0.57 eA-3
C168 0.525 0.139 0.038 !       0.57 eA-3
C169 0.445 0.084 0.156 !       0.56 eA-3
Q170 0.350 0.455 0.180 !       0.53 eA-3
C171 0.258 0.038 0.331 !       0.53 eA-3
C172 0.572 0.197 0.363 !       0.53 eA-3
C173 0.055 0.214 0.798 !       0.52 eA-3
Q174 0.336 0.442 0.186 !       0.52 eA-3
C175 0.023 0.190 0.773 !       0.52 eA-3
Q176 0.648 0.352 0.775 !       0.52 eA-3
Q177 0.475 0.077 0.304 !       0.51 eA-3
Q178 0.021 0.240 0.634 !       0.51 eA-3
C179 0.437 0.126 0.134 !       0.51 eA-3
Q180 0.260 0.374 0.094 !       0.50 eA-3
C181 0.919 0.458 0.469 !       0.50 eA-3
;
_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_THETM01_c9_sq               
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: Numerous crystals from many syntheses were tried, but all the
crystals are of low quality. Despite long exposure times, the crystal did 
not exhibit observable intensity to a resolution higher than 1.28 angstrom.
;
_vrf_PLAT088_c9_sq               
;
PROBLEM: Poor Data / Parameter Ratio ....................       5.85 Note  
RESPONSE: This is owing to the poor diffraction quality of the sample.
;
_vrf_PLAT029_c9_sq               
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.952 Why?  
RESPONSE: This is owing to the poor diffraction quality of the sample.
;
_vrf_PLAT084_c9_sq               
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.39 Report
RESPONSE: This is owing to the poor diffraction quality of the sample.
;
_vrf_PLAT234_c9_sq               
;
PROBLEM: Large Hirshfeld Difference C10      --C49      .       0.30 Ang.  
RESPONSE: The carbon atoms on the alkyl chains showed disorder
that could not be adequately modeled.
;
_vrf_PLAT242_c9_sq               
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of        C45 Check 
RESPONSE: The carbon atoms on the alkyl chains showed disorder
that could not be adequately modeled.
;
_vrf_PLAT315_c9_sq               
;
PROBLEM: Singly Bonded Carbon Detected (H-atoms Missing).        C36 Check 
RESPONSE: The carbon atoms bonded to the metioned carbon on the alkyl chains showed disorder
that could not be located.
;
_vrf_PLAT340_c9_sq               
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.03297 Ang.  
RESPONSE: This is owing to the poor diffraction quality of the sample.
;
_vrf_PLAT410_c9_sq               
;
PROBLEM: Short Intra H...H Contact  H6A      ..H14A     .       1.86 Ang.  
RESPONSE: These hydrogen positions were placed in idealized positions
on the alkyl chains that show disordered that modeling 
did not help and should be considered with great care.
;
# 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_1_sq
_database_code_depnum_ccdc_archive 'CCDC 2290214'
loop_
_audit_author_name
_audit_author_address
'lai hanjian'
;Southern University of Science and Technology
China
;
_audit_update_record             
;
2023-08-23 deposited with the CCDC.	2023-10-17 downloaded from the CCDC.
;
_audit_creation_date             2023-08-23
_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 H56 Cl4 N8 O2 S5, C O'
_chemical_formula_sum            'C77 H56 Cl4 N8 O3 S5'
_chemical_formula_weight         1443.39
_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 0.0137 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'

_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                   11.4138(19)
_cell_length_b                   18.519(4)
_cell_length_c                   20.916(3)
_cell_angle_alpha                97.168(11)
_cell_angle_beta                 104.322(9)
_cell_angle_gamma                107.723(8)
_cell_volume                     3983.4(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9793
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      48.28
_cell_measurement_theta_min      2.62
_shelx_estimated_absorpt_T_max   0.907
_shelx_estimated_absorpt_T_min   0.889
_exptl_absorpt_coefficient_mu    1.959
_exptl_absorpt_correction_T_max  0.7495
_exptl_absorpt_correction_T_min  0.5608
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1627 before and 0.1057 after correction.
The Ratio of minimum to maximum transmission is 0.7482.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    1.203
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1492
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0926
_diffrn_reflns_av_unetI/netI     0.0793
_diffrn_reflns_Laue_measured_fraction_full 0.932
_diffrn_reflns_Laue_measured_fraction_max 0.932
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            56363
_diffrn_reflns_point_group_measured_fraction_full 0.932
_diffrn_reflns_point_group_measured_fraction_max 0.932
_diffrn_reflns_theta_full        45.000
_diffrn_reflns_theta_max         45.000
_diffrn_reflns_theta_min         2.232
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.932
_diffrn_measured_fraction_theta_max 0.932
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_diffrn_source_current           3.57
_diffrn_source_power             0.2494002
_diffrn_source_voltage           69.86
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6050
_reflns_number_total             9102
_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       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_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         0.901
_refine_diff_density_min         -0.609
_refine_diff_density_rms         0.126
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.980
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     796
_refine_ls_number_reflns         9102
_refine_ls_number_restraints     76
_refine_ls_R_factor_all          0.1940
_refine_ls_R_factor_gt           0.1532
_refine_ls_restrained_S_all      0.984
_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)+(0.1000P)²+80.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3562
_refine_ls_wR_factor_ref         0.3802
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 C02G-C02E
 1.6 with sigma of 0.02
 C02M-C02K
 1.6 with sigma of 0.02
 C90-C02A = C02P-C02G
 1.6 with sigma of 0.02
 C3-C10
 1.6 with sigma of 0.02
 C02I-C02F = C02O-C02I
 1.6 with sigma of 0.02
 O1-C10
 2.2 with sigma of 0.02
 C2-C10
 2.2 with sigma of 0.02
 H01P-H01J
 2 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C3) \\sim Ueq, Uanis(C2) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(O1) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C90) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(C90) \\sim Ueq, Uanis(C02M) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C02A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C00Y) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C02P) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C02O) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C02G) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C025) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C10) = Uanis(C3)
Uanis(C02G) = Uanis(C02E)
Uanis(C02A) = Uanis(C90)
Uanis(C02K) = Uanis(C01W)
Uanis(C02O) = Uanis(C02F) = Uanis(C02I)
Uanis(C028) = Uanis(C026)
Uanis(C01Y) = Uanis(C02A)
Uanis(C02K) = Uanis(C02M)
Uanis(C026) = Uanis(C02E)
Uanis(C021) = Uanis(C024)
Uanis(C027) = Uanis(C024)
Uanis(C022) = Uanis(C02F)
4.a Ternary CH refined with riding coordinates:
 C01X(H01X), C022(H022)
4.b Secondary CH2 refined with riding coordinates:
 C01D(H01A,H01B), C01H(H01C,H01D), C01M(H01E,H01F), C01R(H01G,H01H), C01T(H01I,
 H01J), C01W(H01K,H01M), C01Y(H01N,H01O), C01Z(H01P,H01Q), C020(H02A,H02B),
 C021(H02C,H02D), C024(H02E,H02F), C025(H02G,H02H), C026(H02I,H02J), C027(H02K,
 H02L), C028(H02M,H02N), C02A(H02O,H02P), C02B(H02Q,H02R), C02E(H02S,H02T),
 C02F(H02U,H02V), C02G(H02W,H02X), C02I(H02Y,H), C02K(H02Z,HA), C02O(H02,HB),
 C3(H3A,H3B)
4.c Aromatic/amide H refined with riding coordinates:
 C00E(H00E), C00J(H00J), C00L(H00L), C00Z(H00Z), C01L(H01L), C01V(H01V)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S001 S 0.6510(4) 0.0465(2) 0.82497(17) 0.0693(11) Uani 1 1 d . . . . .
S002 S 0.7684(4) 0.2504(2) 0.40339(16) 0.0682(11) Uani 1 1 d . . . . .
S003 S 0.5944(4) -0.0978(2) 0.63910(16) 0.0687(11) Uani 1 1 d . . . . .
S004 S 0.8140(4) 0.4512(2) 0.54164(17) 0.0684(11) Uani 1 1 d . . . . .
S005 S 0.6746(4) -0.0444(2) 0.40966(17) 0.0767(12) Uani 1 1 d . . . . .
Cl06 Cl 0.7163(4) 0.0687(3) 1.27681(16) 0.0815(12) Uani 1 1 d . . . . .
Cl07 Cl 0.8182(4) 0.2257(3) 1.23054(18) 0.0895(13) Uani 1 1 d . . . . .
Cl08 Cl 0.9462(4) 0.9057(3) 0.7226(2) 0.0913(13) Uani 1 1 d . . . . .
Cl09 Cl 0.9676(5) 0.9816(2) 0.5988(2) 0.0942(14) Uani 1 1 d . . . . .
O00A O 0.7200(10) 0.1024(6) 0.9572(5) 0.082(3) Uani 1 1 d . . . . .
O00B O 0.8760(12) 0.5987(6) 0.6020(5) 0.093(4) Uani 1 1 d . . . . .
C00C C 0.6866(13) 0.0508(9) 0.9881(7) 0.067(4) Uani 1 1 d . . . . .
N00D N 0.6810(12) 0.1248(7) 0.6753(5) 0.069(3) Uani 1 1 d . . . . .
C00E C 0.5981(14) -0.0741(9) 0.8961(7) 0.066(4) Uani 1 1 d . . . . .
H00E H 0.568372 -0.128938 0.890815 0.079 Uiso 1 1 calc R U . . .
N00F N 0.7109(12) 0.0489(7) 0.4158(5) 0.067(3) Uani 1 1 d . . . . .
N00G N 0.7271(12) 0.2563(7) 0.5819(5) 0.073(4) Uani 1 1 d . . . . .
C00H C 0.7100(14) 0.0667(9) 1.0619(7) 0.066(4) Uani 1 1 d . . . . .
C00I C 0.6018(12) -0.0654(8) 0.7236(6) 0.057(4) Uani 1 1 d . . . . .
C00J C 0.7569(15) 0.1358(10) 1.1060(7) 0.074(4) Uani 1 1 d . . . . .
H00J H 0.790111 0.182767 1.091993 0.088 Uiso 1 1 calc R U . . .
C00K C 0.6364(14) 0.0156(9) 0.7420(6) 0.064(4) Uani 1 1 d . . . . .
C00L C 0.6640(14) -0.0052(9) 1.1475(7) 0.067(4) Uani 1 1 d . . . . .
H00L H 0.637507 -0.052349 1.162305 0.081 Uiso 1 1 calc R U . . .
C00M C 0.6246(15) -0.0345(9) 0.9612(6) 0.065(4) Uani 1 1 d . . . . .
N00N N 0.6470(12) -0.0536(7) 0.4816(5) 0.069(3) Uani 1 1 d . . . . .
C00O C 0.9375(16) 0.7140(9) 0.4126(8) 0.086(6) Uani 1 1 d . . . . .
C00P C 0.7453(13) 0.2223(8) 0.4769(6) 0.057(3) Uani 1 1 d . . . . .
C00Q C 0.7880(13) 0.3447(9) 0.4390(6) 0.065(4) Uani 1 1 d . . . . .
C00R C 0.4816(18) -0.2047(10) 0.9584(8) 0.079(5) Uani 1 1 d . . . . .
C00S C 0.9154(15) 0.7012(9) 0.4693(8) 0.076(5) Uani 1 1 d . . . . .
C00T C 0.5828(14) -0.1033(9) 0.7757(6) 0.070(4) Uani 1 1 d . . . . .
C00U C 0.6812(15) 0.1203(9) 0.6092(6) 0.070(4) Uani 1 1 d . . . . .
C00V C 0.6503(14) 0.0504(9) 0.6874(7) 0.067(4) Uani 1 1 d . . . . .
C00W C 0.6335(14) -0.0025(8) 0.6290(6) 0.061(4) Uani 1 1 d . . . . .
C00X C 0.6018(16) -0.0694(9) 1.0188(7) 0.073(4) Uani 1 1 d . . . . .
C00Y C 0.7058(13) 0.1764(8) 0.5684(6) 0.056(3) Uani 1 1 d . U . . .
C00Z C 0.8706(15) 0.5564(10) 0.4561(8) 0.080(5) Uani 1 1 d . . . . .
H00Z H 0.883847 0.559519 0.413331 0.096 Uiso 1 1 calc R U . . .
C010 C 0.8869(15) 0.6292(9) 0.4937(7) 0.074(5) Uani 1 1 d . . . . .
N011 N 0.4971(17) -0.1936(9) 1.1235(7) 0.111(6) Uani 1 1 d . . . . .
C012 C 0.7555(15) 0.1369(9) 1.1738(7) 0.074(4) Uani 1 1 d . . . . .
C013 C 0.8240(14) 0.4167(8) 0.4157(7) 0.063(4) Uani 1 1 d . . . . .
C014 C 0.6648(15) 0.0179(9) 0.5134(6) 0.066(4) Uani 1 1 d . . . . .
C015 C 0.7523(13) 0.2845(9) 0.5255(6) 0.066(4) Uani 1 1 d . . . . .
C016 C 0.6063(13) -0.0492(8) 0.8356(7) 0.065(4) Uani 1 1 d . . . . .
C017 C 0.9199(14) 0.7608(10) 0.5261(7) 0.071(4) Uani 1 1 d . . . . .
C018 C 0.6572(15) -0.0047(8) 1.0799(6) 0.069(4) Uani 1 1 d . . . . .
C019 C 0.7809(15) 0.3565(9) 0.5068(7) 0.071(4) Uani 1 1 d . . . . .
C01A C 0.7006(14) 0.0777(9) 0.4762(6) 0.064(4) Uani 1 1 d . . . . .
C01B C 0.6525(14) 0.0407(8) 0.5796(6) 0.064(4) Uani 1 1 d . . . . .
N01C N 0.9523(16) 0.6156(9) 0.3166(7) 0.104(5) Uani 1 1 d . . . . .
C01D C 0.7076(17) 0.4181(10) 0.2981(8) 0.094(6) Uani 1 1 d . . . . .
H01A H 0.636870 0.369246 0.294223 0.113 Uiso 1 1 calc R U . . .
H01B H 0.684233 0.461931 0.316252 0.113 Uiso 1 1 calc R U . . .
C01E C 0.9445(15) 0.8821(9) 0.5912(8) 0.076(4) Uani 1 1 d . . . . .
N01F N 0.4342(18) -0.2520(10) 0.9126(8) 0.114(6) Uani 1 1 d . . . . .
C01G C 0.9472(16) 0.6577(10) 0.3590(9) 0.081(5) Uani 1 1 d . . . . .
C01H C 0.6574(19) -0.2220(11) 0.7727(9) 0.097(6) Uani 1 1 d . . . . .
H01C H 0.619961 -0.279367 0.758701 0.116 Uiso 1 1 calc R U . . .
H01D H 0.706602 -0.202878 0.741664 0.116 Uiso 1 1 calc R U . . .
C01I C 0.7129(15) 0.0690(10) 1.1932(7) 0.073(4) Uani 1 1 d . . . . .
C01J C 0.5394(17) -0.1429(9) 1.0195(7) 0.078(5) Uani 1 1 d . . . . .
C01K C 0.9046(13) 0.7273(9) 0.5808(8) 0.068(4) Uani 1 1 d . . . . .
C01L C 0.9373(16) 0.8396(9) 0.5326(9) 0.084(5) Uani 1 1 d . . . . .
H01L H 0.944204 0.863337 0.495256 0.101 Uiso 1 1 calc R U . . .
C01M C 0.5492(16) -0.1898(8) 0.7663(7) 0.074(5) Uani 1 1 d . . . . .
H01E H 0.486313 -0.214084 0.720808 0.089 Uiso 1 1 calc R U . . .
H01F H 0.504564 -0.206949 0.799625 0.089 Uiso 1 1 calc R U . . .
C01N C 0.5147(18) -0.1704(9) 1.0770(8) 0.082(5) Uani 1 1 d . . . . .
C01O C 0.9332(14) 0.8499(10) 0.6480(8) 0.079(5) Uani 1 1 d . . . . .
N01P N 0.9848(17) 0.8504(9) 0.3809(8) 0.113(6) Uani 1 1 d . . . . .
C01Q C 0.7209(13) 0.1542(8) 0.5036(6) 0.061(4) Uani 1 1 d . . . . .
C01R C 0.8330(15) 0.4188(8) 0.3474(7) 0.078(5) Uani 1 1 d . . . . .
H01G H 0.853763 0.373417 0.330165 0.093 Uiso 1 1 calc R U . . .
H01H H 0.904503 0.466285 0.349121 0.093 Uiso 1 1 calc R U . . .
C01S C 0.8388(14) 0.4783(9) 0.4669(8) 0.070(4) Uani 1 1 d . . . . .
C01T C 0.6784(18) 0.3032(8) 0.6240(7) 0.085(5) Uani 1 1 d . . . . .
H01I H 0.701936 0.356865 0.616579 0.102 Uiso 1 1 calc R U . . .
H01J H 0.717063 0.305445 0.672434 0.102 Uiso 1 1 calc DR U . . .
C01U C 0.8883(16) 0.6464(10) 0.5635(9) 0.086(5) Uani 1 1 d . . . . .
C01V C 0.9117(16) 0.7713(10) 0.6424(8) 0.081(5) Uani 1 1 d . . . . .
H01V H 0.901869 0.747607 0.679369 0.097 Uiso 1 1 calc R U . . .
C01W C 0.722(3) 0.4246(17) 0.2285(11) 0.172(6) Uani 1 1 d . . . . .
H01K H 0.801691 0.469057 0.234796 0.207 Uiso 1 1 calc R U . . .
H01M H 0.736309 0.377277 0.209724 0.207 Uiso 1 1 calc R U . . .
C01X C 0.850(3) 0.2284(11) 0.7546(12) 0.131(10) Uani 1 1 d . . . . .
H01X H 0.875427 0.250859 0.716974 0.157 Uiso 1 1 calc R U . . .
C01Y C 0.748(3) -0.200(2) 0.8433(17) 0.205(8) Uani 1 1 d . . . . .
H01N H 0.698541 -0.217250 0.874587 0.246 Uiso 1 1 calc R U . . .
H01O H 0.788110 -0.142486 0.856689 0.246 Uiso 1 1 calc R U . . .
C01Z C 0.724(2) 0.1863(10) 0.7308(8) 0.099(6) Uani 1 1 d . . . . .
H01P H 0.677451 0.222158 0.719076 0.119 Uiso 1 1 calc DR U . . .
H01Q H 0.698091 0.165174 0.768325 0.119 Uiso 1 1 calc R U . . .
C020 C 0.927(2) 0.1793(14) 0.7746(10) 0.133(10) Uani 1 1 d . . . . .
H02A H 0.902693 0.137242 0.734332 0.159 Uiso 1 1 calc R U . . .
H02B H 0.894793 0.154349 0.808928 0.159 Uiso 1 1 calc R U . . .
C021 C 0.900(3) 0.2979(15) 0.8192(12) 0.195(9) Uani 1 1 d . . . . .
H02C H 0.995769 0.316112 0.834432 0.233 Uiso 1 1 calc R U . . .
H02D H 0.875065 0.341472 0.805050 0.233 Uiso 1 1 calc R U . . .
C022 C 0.521(3) 0.262(2) 0.6025(17) 0.187(6) Uani 1 1 d . . . . .
H022 H 0.498909 0.209542 0.613127 0.224 Uiso 1 1 calc R U . . .
C023 C 0.9638(18) 0.7915(11) 0.3946(8) 0.090(5) Uani 1 1 d . . . . .
C024 C 0.853(3) 0.2800(15) 0.8803(12) 0.195(9) Uani 1 1 d . . . . .
H02E H 0.761279 0.244896 0.863429 0.233 Uiso 1 1 calc R U . . .
H02F H 0.903278 0.251866 0.905304 0.233 Uiso 1 1 calc R U . . .
C025 C 0.459(2) 0.2550(12) 0.5311(12) 0.118(7) Uani 1 1 d . U . . .
H02G H 0.367990 0.219992 0.519181 0.141 Uiso 1 1 calc R U . . .
H02H H 0.502137 0.230277 0.504270 0.141 Uiso 1 1 calc R U . . .
C026 C 0.441(3) 0.3260(17) 0.4384(16) 0.172(6) Uani 1 1 d . . . . .
H02I H 0.357112 0.286107 0.411131 0.207 Uiso 1 1 calc R U . . .
H02J H 0.511089 0.314332 0.424390 0.207 Uiso 1 1 calc R U . . .
C027 C 0.863(3) 0.3518(15) 0.9297(12) 0.195(9) Uani 1 1 d . . . . .
H02K H 0.805304 0.377603 0.906586 0.233 Uiso 1 1 calc R U . . .
H02L H 0.952266 0.389174 0.944546 0.233 Uiso 1 1 calc R U . . .
C028 C 0.460(3) 0.3300(17) 0.5110(16) 0.172(6) Uani 1 1 d . . . . .
H02M H 0.391907 0.345213 0.523722 0.207 Uiso 1 1 calc R U . . .
H02N H 0.544322 0.370909 0.536597 0.207 Uiso 1 1 calc R U . . .
C029 C 0.823(3) 0.328(2) 0.9929(14) 0.211(16) Uani 1 1 d . . . . .
C02A C 0.866(3) -0.2386(18) 0.8510(17) 0.205(8) Uani 1 1 d D U . . .
H02O H 0.919467 -0.212481 0.823969 0.246 Uiso 1 1 calc R U . . .
H02P H 0.920426 -0.217700 0.898748 0.246 Uiso 1 1 calc R U . . .
C02B C 1.076(2) 0.2070(18) 0.8022(14) 0.170(12) Uani 1 1 d . . . . .
H02Q H 1.114151 0.233012 0.769929 0.204 Uiso 1 1 calc R U . . .
H02R H 1.105664 0.245065 0.845667 0.204 Uiso 1 1 calc R U . . .
C02E C 0.443(3) 0.4064(17) 0.4313(14) 0.172(6) Uani 1 1 d D . . . .
H02S H 0.530736 0.445786 0.450600 0.207 Uiso 1 1 calc R U . . .
H02T H 0.382495 0.422145 0.451611 0.207 Uiso 1 1 calc R U . . .
C02F C 0.499(3) 0.3156(18) 0.6533(16) 0.187(6) Uani 1 1 d D . . . .
H02U H 0.458439 0.348336 0.628900 0.224 Uiso 1 1 calc R U . . .
H02V H 0.585409 0.350472 0.683128 0.224 Uiso 1 1 calc R U . . .
C02G C 0.397(3) 0.3907(16) 0.3538(14) 0.172(6) Uani 1 1 d D U . . .
H02W H 0.302334 0.364590 0.334236 0.207 Uiso 1 1 calc R U . . .
H02X H 0.442799 0.362254 0.332212 0.207 Uiso 1 1 calc R U . . .
C02I C 0.420(3) 0.2836(16) 0.6986(15) 0.187(6) Uani 1 1 d D . . . .
H02Y H 0.464907 0.255261 0.726834 0.224 Uiso 1 1 calc R U . . .
H H 0.336120 0.245137 0.669379 0.224 Uiso 1 1 calc R U . . .
C02K C 0.617(3) 0.4344(17) 0.1766(11) 0.172(6) Uani 1 1 d D . . . .
H02Z H 0.588936 0.475591 0.195568 0.207 Uiso 1 1 calc R U . . .
HA H 0.542211 0.385392 0.159337 0.207 Uiso 1 1 calc R U . . .
C02M C 0.678(3) 0.4589(17) 0.1163(11) 0.172(6) Uani 1 1 d D U . . .
C02O C 0.391(3) 0.3452(17) 0.7478(16) 0.187(6) Uani 1 1 d D U . . .
H02 H 0.298142 0.322907 0.744575 0.224 Uiso 1 1 calc R U . . .
HB H 0.401208 0.392047 0.728498 0.224 Uiso 1 1 calc R U . . .
C02P C 0.445(4) 0.4817(18) 0.354(2) 0.240(17) Uani 1 1 d D U . . .
C40 C 0.474(4) 0.376(3) 0.832(2) 0.27(2) Uani 1 1 d . . . . .
C3 C 1.119(4) 0.140(2) 0.813(2) 0.249(14) Uani 1 1 d D U . . .
H3A H 1.213658 0.160803 0.833739 0.299 Uiso 1 1 calc R U . . .
H3B H 1.102190 0.108036 0.767368 0.299 Uiso 1 1 calc R U . . .
C10 C 1.058(4) 0.082(2) 0.8571(19) 0.249(14) Uani 1 1 d D . . . .
C2 C 1.018(7) 0.028(4) 0.942(3) 0.39(4) Uani 1 1 d D U . . .
O1 O 1.075(5) 0.116(3) 0.964(2) 0.48(3) Uani 1 1 d D U . . .
C90 C 0.862(3) -0.3298(18) 0.8353(18) 0.205(8) Uani 1 1 d D U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S001 C00K 1.709(12) . ?
S001 C016 1.748(14) . ?
S002 C00P 1.738(12) . ?
S002 C00Q 1.736(16) . ?
S003 C00I 1.767(13) . ?
S003 C00W 1.737(14) . ?
S004 C019 1.700(15) . ?
S004 C01S 1.762(14) . ?
S005 N00F 1.630(12) . ?
S005 N00N 1.630(10) . ?
Cl06 C01I 1.739(12) . ?
Cl07 C012 1.733(16) . ?
Cl08 C01O 1.706(18) . ?
Cl09 C01E 1.760(17) . ?
O00A C00C 1.237(16) . ?
O00B C01U 1.268(19) . ?
C00C C00H 1.475(19) . ?
C00C C00M 1.49(2) . ?
N00D C00U 1.376(16) . ?
N00D C00V 1.386(18) . ?
N00D C01Z 1.39(2) . ?
C00E H00E 0.9500 . ?
C00E C00M 1.375(19) . ?
C00E C016 1.415(18) . ?
N00F C01A 1.357(17) . ?
N00G C00Y 1.405(17) . ?
N00G C015 1.405(16) . ?
N00G C01T 1.477(19) . ?
C00H C00J 1.35(2) . ?
C00H C018 1.415(19) . ?
C00I C00K 1.406(19) . ?
C00I C00T 1.392(18) . ?
C00J H00J 0.9500 . ?
C00J C012 1.419(19) . ?
C00K C00V 1.397(18) . ?
C00L H00L 0.9500 . ?
C00L C018 1.398(18) . ?
C00L C01I 1.43(2) . ?
C00M C00X 1.478(18) . ?
N00N C014 1.336(18) . ?
C00O C00S 1.31(2) . ?
C00O C01G 1.48(3) . ?
C00O C023 1.49(2) . ?
C00P C015 1.407(19) . ?
C00P C01Q 1.421(18) . ?
C00Q C013 1.453(19) . ?
C00Q C019 1.432(18) . ?
C00R N01F 1.105(19) . ?
C00R C01J 1.46(2) . ?
C00S C010 1.46(2) . ?
C00S C017 1.50(2) . ?
C00T C016 1.42(2) . ?
C00T C01M 1.50(2) . ?
C00U C00Y 1.430(19) . ?
C00U C01B 1.43(2) . ?
C00V C00W 1.400(19) . ?
C00W C01B 1.403(18) . ?
C00X C018 1.493(19) . ?
C00X C01J 1.33(2) . ?
C00Y C01Q 1.434(18) . ?
C00Z H00Z 0.9500 . ?
C00Z C010 1.41(2) . ?
C00Z C01S 1.44(2) . ?
C010 C01U 1.45(2) . ?
N011 C01N 1.149(18) . ?
C012 C01I 1.36(2) . ?
C013 C01R 1.462(18) . ?
C013 C01S 1.40(2) . ?
C014 C01A 1.448(19) . ?
C014 C01B 1.449(18) . ?
C015 C019 1.403(19) . ?
C017 C01K 1.392(19) . ?
C017 C01L 1.40(2) . ?
C01A C01Q 1.386(19) . ?
N01C C01G 1.13(2) . ?
C01D H01A 0.9900 . ?
C01D H01B 0.9900 . ?
C01D C01R 1.54(2) . ?
C01D C01W 1.52(3) . ?
C01E C01L 1.34(2) . ?
C01E C01O 1.41(2) . ?
C01H H01C 0.9900 . ?
C01H H01D 0.9900 . ?
C01H C01M 1.51(2) . ?
C01H C01Y 1.50(3) . ?
C01J C01N 1.42(2) . ?
C01K C01U 1.44(2) . ?
C01K C01V 1.41(2) . ?
C01L H01L 0.9500 . ?
C01M H01E 0.9900 . ?
C01M H01F 0.9900 . ?
C01O C01V 1.38(2) . ?
N01P C023 1.13(2) . ?
C01R H01G 0.9900 . ?
C01R H01H 0.9900 . ?
C01T H01I 0.9900 . ?
C01T H01J 0.9900 . ?
C01T C022 1.64(3) . ?
C01V H01V 0.9500 . ?
C01W H01K 0.9900 . ?
C01W H01M 0.9900 . ?
C01W C02K 1.48(3) . ?
C01X H01X 1.0000 . ?
C01X C01Z 1.33(3) . ?
C01X C020 1.48(3) . ?
C01X C021 1.60(3) . ?
C01Y H01N 0.9900 . ?
C01Y H01O 0.9900 . ?
C01Y C02A 1.70(4) . ?
C01Z H01P 0.9900 . ?
C01Z H01Q 0.9900 . ?
C020 H02A 0.9900 . ?
C020 H02B 0.9900 . ?
C020 C02B 1.54(3) . ?
C021 H02C 0.9900 . ?
C021 H02D 0.9900 . ?
C021 C024 1.54(3) . ?
C022 H022 1.0000 . ?
C022 C025 1.46(3) . ?
C022 C02F 1.47(3) . ?
C024 H02E 0.9900 . ?
C024 H02F 0.9900 . ?
C024 C027 1.53(3) . ?
C025 H02G 0.9900 . ?
C025 H02H 0.9900 . ?
C025 C028 1.50(3) . ?
C026 H02I 0.9900 . ?
C026 H02J 0.9900 . ?
C026 C028 1.47(3) . ?
C026 C02E 1.51(3) . ?
C027 H02K 0.9900 . ?
C027 H02L 0.9900 . ?
C027 C029 1.57(3) . ?
C028 H02M 0.9900 . ?
C028 H02N 0.9900 . ?
C02A H02O 0.9900 . ?
C02A H02P 0.9900 . ?
C02A C90 1.660(19) . ?
C02B H02Q 0.9900 . ?
C02B H02R 0.9900 . ?
C02B C3 1.49(4) . ?
C02E H02S 0.9900 . ?
C02E H02T 0.9900 . ?
C02E C02G 1.535(18) . ?
C02F H02U 0.9900 . ?
C02F H02V 0.9900 . ?
C02F C02I 1.523(18) . ?
C02G H02W 0.9900 . ?
C02G H02X 0.9900 . ?
C02G C02P 1.606(19) . ?
C02I H02Y 0.9900 . ?
C02I H 0.9900 . ?
C02I C02O 1.607(18) . ?
C02K H02Z 0.9900 . ?
C02K HA 0.9900 . ?
C02K C02M 1.634(18) . ?
C02O H02 0.9900 . ?
C02O HB 0.9900 . ?
C02O C40 1.71(5) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C10 1.618(19) . ?
C2 O1 1.51(8) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C00K S001 C016 90.9(7) . . ?
C00Q S002 C00P 89.4(6) . . ?
C00W S003 C00I 89.4(6) . . ?
C019 S004 C01S 90.5(7) . . ?
N00N S005 N00F 101.1(6) . . ?
O00A C00C C00H 122.8(14) . . ?
O00A C00C C00M 128.6(12) . . ?
C00H C00C C00M 108.6(11) . . ?
C00U N00D C00V 108.3(11) . . ?
C00U N00D C01Z 133.2(13) . . ?
C00V N00D C01Z 117.4(11) . . ?
C00M C00E H00E 113.7 . . ?
C00M C00E C016 132.6(14) . . ?
C016 C00E H00E 113.7 . . ?
C01A N00F S005 106.3(9) . . ?
C00Y N00G C015 107.4(11) . . ?
C00Y N00G C01T 131.6(11) . . ?
C015 N00G C01T 115.3(12) . . ?
C00J C00H C00C 128.8(13) . . ?
C00J C00H C018 122.9(12) . . ?
C018 C00H C00C 107.8(13) . . ?
C00K C00I S003 112.7(9) . . ?
C00T C00I S003 133.4(12) . . ?
C00T C00I C00K 113.9(12) . . ?
C00H C00J H00J 120.7 . . ?
C00H C00J C012 118.5(14) . . ?
C012 C00J H00J 120.7 . . ?
C00I C00K S001 112.1(10) . . ?
C00V C00K S001 136.3(12) . . ?
C00V C00K C00I 111.6(12) . . ?
C018 C00L H00L 121.7 . . ?
C018 C00L C01I 116.6(13) . . ?
C01I C00L H00L 121.7 . . ?
C00E C00M C00C 127.1(12) . . ?
C00E C00M C00X 126.2(14) . . ?
C00X C00M C00C 106.6(11) . . ?
C014 N00N S005 105.8(9) . . ?
C00S C00O C01G 127.0(15) . . ?
C00S C00O C023 123.2(17) . . ?
C01G C00O C023 109.8(13) . . ?
C015 C00P S002 112.4(10) . . ?
C015 C00P C01Q 108.7(11) . . ?
C01Q C00P S002 138.9(11) . . ?
C013 C00Q S002 131.8(10) . . ?
C019 C00Q S002 115.1(10) . . ?
C019 C00Q C013 112.8(13) . . ?
N01F C00R C01J 178(2) . . ?
C00O C00S C010 129.6(17) . . ?
C00O C00S C017 126.1(15) . . ?
C010 C00S C017 104.3(13) . . ?
C00I C00T C016 110.7(13) . . ?
C00I C00T C01M 121.6(13) . . ?
C016 C00T C01M 127.6(12) . . ?
N00D C00U C00Y 134.0(14) . . ?
N00D C00U C01B 107.7(12) . . ?
C01B C00U C00Y 118.3(12) . . ?
N00D C00V C00K 137.2(13) . . ?
N00D C00V C00W 109.6(11) . . ?
C00K C00V C00W 113.2(14) . . ?
C00V C00W S003 113.1(10) . . ?
C00V C00W C01B 106.6(12) . . ?
C01B C00W S003 140.3(11) . . ?
C00M C00X C018 106.8(12) . . ?
C01J C00X C00M 129.5(14) . . ?
C01J C00X C018 123.6(12) . . ?
N00G C00Y C00U 130.9(11) . . ?
N00G C00Y C01Q 109.2(11) . . ?
C00U C00Y C01Q 119.8(13) . . ?
C010 C00Z H00Z 112.2 . . ?
C010 C00Z C01S 135.5(14) . . ?
C01S C00Z H00Z 112.2 . . ?
C00Z C010 C00S 124.5(14) . . ?
C00Z C010 C01U 126.2(14) . . ?
C01U C010 C00S 109.1(15) . . ?
C00J C012 Cl07 118.3(12) . . ?
C01I C012 Cl07 121.9(11) . . ?
C01I C012 C00J 119.6(15) . . ?
C00Q C013 C01R 122.6(13) . . ?
C01S C013 C00Q 108.8(12) . . ?
C01S C013 C01R 128.5(13) . . ?
N00N C014 C01A 114.7(11) . . ?
N00N C014 C01B 127.2(12) . . ?
C01A C014 C01B 118.1(13) . . ?
N00G C015 C00P 108.7(12) . . ?
C019 C015 N00G 136.4(14) . . ?
C019 C015 C00P 114.8(12) . . ?
C00E C016 S001 126.8(12) . . ?
C00E C016 C00T 120.8(13) . . ?
C00T C016 S001 112.3(10) . . ?
C01K C017 C00S 109.7(14) . . ?
C01K C017 C01L 118.3(16) . . ?
C01L C017 C00S 132.1(14) . . ?
C00H C018 C00X 110.0(11) . . ?
C00L C018 C00H 119.2(13) . . ?
C00L C018 C00X 130.7(13) . . ?
C00Q C019 S004 113.1(11) . . ?
C015 C019 S004 138.6(11) . . ?
C015 C019 C00Q 108.2(13) . . ?
N00F C01A C014 112.2(13) . . ?
N00F C01A C01Q 127.6(12) . . ?
C01Q C01A C014 120.2(12) . . ?
C00U C01B C014 121.3(12) . . ?
C00W C01B C00U 107.8(11) . . ?
C00W C01B C014 130.2(14) . . ?
H01A C01D H01B 108.0 . . ?
C01R C01D H01A 109.3 . . ?
C01R C01D H01B 109.3 . . ?
C01W C01D H01A 109.3 . . ?
C01W C01D H01B 109.3 . . ?
C01W C01D C01R 111.4(18) . . ?
C01L C01E Cl09 119.9(12) . . ?
C01L C01E C01O 122.3(16) . . ?
C01O C01E Cl09 117.8(13) . . ?
N01C C01G C00O 178(2) . . ?
H01C C01H H01D 107.8 . . ?
C01M C01H H01C 109.0 . . ?
C01M C01H H01D 109.0 . . ?
C01Y C01H H01C 109.0 . . ?
C01Y C01H H01D 109.0 . . ?
C01Y C01H C01M 113(2) . . ?
C00L C01I Cl06 116.8(11) . . ?
C012 C01I Cl06 120.5(13) . . ?
C012 C01I C00L 122.8(12) . . ?
C00X C01J C00R 122.5(12) . . ?
C00X C01J C01N 125.6(14) . . ?
C01N C01J C00R 111.8(13) . . ?
C017 C01K C01U 109.2(15) . . ?
C017 C01K C01V 121.6(16) . . ?
C01V C01K C01U 129.1(14) . . ?
C017 C01L H01L 119.8 . . ?
C01E C01L C017 120.4(15) . . ?
C01E C01L H01L 119.8 . . ?
C00T C01M C01H 118.2(14) . . ?
C00T C01M H01E 107.8 . . ?
C00T C01M H01F 107.8 . . ?
C01H C01M H01E 107.8 . . ?
C01H C01M H01F 107.8 . . ?
H01E C01M H01F 107.1 . . ?
N011 C01N C01J 178(2) . . ?
C01E C01O Cl08 121.3(14) . . ?
C01V C01O Cl08 120.1(13) . . ?
C01V C01O C01E 118.5(16) . . ?
C00P C01Q C00Y 105.9(12) . . ?
C01A C01Q C00P 132.3(12) . . ?
C01A C01Q C00Y 121.6(12) . . ?
C013 C01R C01D 112.6(14) . . ?
C013 C01R H01G 109.1 . . ?
C013 C01R H01H 109.1 . . ?
C01D C01R H01G 109.1 . . ?
C01D C01R H01H 109.1 . . ?
H01G C01R H01H 107.8 . . ?
C00Z C01S S004 124.8(13) . . ?
C013 C01S S004 114.7(11) . . ?
C013 C01S C00Z 120.4(14) . . ?
N00G C01T H01I 110.1 . . ?
N00G C01T H01J 110.1 . . ?
N00G C01T C022 108.1(16) . . ?
H01I C01T H01J 108.4 . . ?
C022 C01T H01I 110.1 . . ?
C022 C01T H01J 110.1 . . ?
O00B C01U C010 126.3(17) . . ?
O00B C01U C01K 126.2(16) . . ?
C01K C01U C010 107.5(14) . . ?
C01K C01V H01V 120.6 . . ?
C01O C01V C01K 118.8(15) . . ?
C01O C01V H01V 120.6 . . ?
C01D C01W H01K 107.5 . . ?
C01D C01W H01M 107.5 . . ?
H01K C01W H01M 107.0 . . ?
C02K C01W C01D 119(2) . . ?
C02K C01W H01K 107.5 . . ?
C02K C01W H01M 107.5 . . ?
C01Z C01X H01X 107.4 . . ?
C01Z C01X C020 111.2(19) . . ?
C01Z C01X C021 120(2) . . ?
C020 C01X H01X 107.4 . . ?
C020 C01X C021 103(3) . . ?
C021 C01X H01X 107.4 . . ?
C01H C01Y H01N 109.0 . . ?
C01H C01Y H01O 109.0 . . ?
C01H C01Y C02A 113(3) . . ?
H01N C01Y H01O 107.8 . . ?
C02A C01Y H01N 109.0 . . ?
C02A C01Y H01O 109.0 . . ?
N00D C01Z H01P 107.5 . . ?
N00D C01Z H01Q 107.5 . . ?
C01X C01Z N00D 119.3(18) . . ?
C01X C01Z H01P 107.5 . . ?
C01X C01Z H01Q 107.5 . . ?
H01P C01Z H01Q 107.0 . . ?
C01X C020 H02A 105.8 . . ?
C01X C020 H02B 105.8 . . ?
C01X C020 C02B 126(2) . . ?
H02A C020 H02B 106.2 . . ?
C02B C020 H02A 105.8 . . ?
C02B C020 H02B 105.8 . . ?
C01X C021 H02C 108.1 . . ?
C01X C021 H02D 108.1 . . ?
H02C C021 H02D 107.3 . . ?
C024 C021 C01X 117(2) . . ?
C024 C021 H02C 108.1 . . ?
C024 C021 H02D 108.1 . . ?
C01T C022 H022 109.1 . . ?
C025 C022 C01T 113(2) . . ?
C025 C022 H022 109.1 . . ?
C025 C022 C02F 119(3) . . ?
C02F C022 C01T 97(2) . . ?
C02F C022 H022 109.1 . . ?
N01P C023 C00O 179(2) . . ?
C021 C024 H02E 108.7 . . ?
C021 C024 H02F 108.7 . . ?
H02E C024 H02F 107.6 . . ?
C027 C024 C021 114(2) . . ?
C027 C024 H02E 108.7 . . ?
C027 C024 H02F 108.7 . . ?
C022 C025 H02G 108.6 . . ?
C022 C025 H02H 108.6 . . ?
C022 C025 C028 115(2) . . ?
H02G C025 H02H 107.6 . . ?
C028 C025 H02G 108.6 . . ?
C028 C025 H02H 108.6 . . ?
H02I C026 H02J 109.1 . . ?
C028 C026 H02I 111.2 . . ?
C028 C026 H02J 111.2 . . ?
C028 C026 C02E 103(2) . . ?
C02E C026 H02I 111.2 . . ?
C02E C026 H02J 111.2 . . ?
C024 C027 H02K 109.6 . . ?
C024 C027 H02L 109.6 . . ?
C024 C027 C029 110(2) . . ?
H02K C027 H02L 108.1 . . ?
C029 C027 H02K 109.6 . . ?
C029 C027 H02L 109.6 . . ?
C025 C028 H02M 108.9 . . ?
C025 C028 H02N 108.9 . . ?
C026 C028 C025 113(3) . . ?
C026 C028 H02M 108.9 . . ?
C026 C028 H02N 108.9 . . ?
H02M C028 H02N 107.7 . . ?
C01Y C02A H02O 104.2 . . ?
C01Y C02A H02P 104.2 . . ?
H02O C02A H02P 105.5 . . ?
C90 C02A C01Y 132(3) . . ?
C90 C02A H02O 104.2 . . ?
C90 C02A H02P 104.2 . . ?
C020 C02B H02Q 109.6 . . ?
C020 C02B H02R 109.6 . . ?
H02Q C02B H02R 108.1 . . ?
C3 C02B C020 110(3) . . ?
C3 C02B H02Q 109.6 . . ?
C3 C02B H02R 109.6 . . ?
C026 C02E H02S 112.2 . . ?
C026 C02E H02T 112.2 . . ?
C026 C02E C02G 98(2) . . ?
H02S C02E H02T 109.8 . . ?
C02G C02E H02S 112.2 . . ?
C02G C02E H02T 112.2 . . ?
C022 C02F H02U 107.2 . . ?
C022 C02F H02V 107.2 . . ?
C022 C02F C02I 120(3) . . ?
H02U C02F H02V 106.9 . . ?
C02I C02F H02U 107.2 . . ?
C02I C02F H02V 107.2 . . ?
C02E C02G H02W 113.2 . . ?
C02E C02G H02X 113.2 . . ?
C02E C02G C02P 92(2) . . ?
H02W C02G H02X 110.6 . . ?
C02P C02G H02W 113.2 . . ?
C02P C02G H02X 113.2 . . ?
C02F C02I H02Y 108.0 . . ?
C02F C02I H 108.0 . . ?
C02F C02I C02O 117(2) . . ?
H02Y C02I H 107.3 . . ?
C02O C02I H02Y 108.0 . . ?
C02O C02I H 108.0 . . ?
C01W C02K H02Z 110.6 . . ?
C01W C02K HA 110.6 . . ?
C01W C02K C02M 105(2) . . ?
H02Z C02K HA 108.8 . . ?
C02M C02K H02Z 110.6 . . ?
C02M C02K HA 110.6 . . ?
C02I C02O H02 106.8 . . ?
C02I C02O HB 106.8 . . ?
C02I C02O C40 122(3) . . ?
H02 C02O HB 106.7 . . ?
C40 C02O H02 106.8 . . ?
C40 C02O HB 106.8 . . ?
C02B C3 H3A 107.4 . . ?
C02B C3 H3B 107.4 . . ?
C02B C3 C10 120(4) . . ?
H3A C3 H3B 106.9 . . ?
C10 C3 H3A 107.4 . . ?
C10 C3 H3B 107.4 . . ?

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
S001 C00K C00V N00D -1(3) . . . . ?
S001 C00K C00V C00W 176.7(13) . . . . ?
S002 C00P C015 N00G 177.5(10) . . . . ?
S002 C00P C015 C019 -2.3(17) . . . . ?
S002 C00P C01Q C00Y -176.6(13) . . . . ?
S002 C00P C01Q C01A -3(3) . . . . ?
S002 C00Q C013 C01R 10(2) . . . . ?
S002 C00Q C013 C01S -174.0(12) . . . . ?
S002 C00Q C019 S004 174.8(8) . . . . ?
S002 C00Q C019 C015 -3.1(17) . . . . ?
S003 C00I C00K S001 -177.0(7) . . . . ?
S003 C00I C00K C00V 2.9(16) . . . . ?
S003 C00I C00T C016 177.4(12) . . . . ?
S003 C00I C00T C01M 1(2) . . . . ?
S003 C00W C01B C00U 178.7(15) . . . . ?
S003 C00W C01B C014 -11(3) . . . . ?
S005 N00F C01A C014 1.2(15) . . . . ?
S005 N00F C01A C01Q -179.4(13) . . . . ?
S005 N00N C014 C01A 0.2(16) . . . . ?
S005 N00N C014 C01B -179.6(13) . . . . ?
Cl07 C012 C01I Cl06 1(2) . . . . ?
Cl07 C012 C01I C00L -178.2(12) . . . . ?
Cl08 C01O C01V C01K -178.4(12) . . . . ?
Cl09 C01E C01L C017 179.6(13) . . . . ?
Cl09 C01E C01O Cl08 -1.9(19) . . . . ?
Cl09 C01E C01O C01V 178.4(12) . . . . ?
O00A C00C C00H C00J 7(3) . . . . ?
O00A C00C C00H C018 178.7(15) . . . . ?
O00A C00C C00M C00E 4(3) . . . . ?
O00A C00C C00M C00X -178.4(16) . . . . ?
C00C C00H C00J C012 172.0(15) . . . . ?
C00C C00H C018 C00L -178.5(14) . . . . ?
C00C C00H C018 C00X 1.8(18) . . . . ?
C00C C00M C00X C018 -3.1(17) . . . . ?
C00C C00M C00X C01J 174.0(18) . . . . ?
N00D C00U C00Y N00G -7(3) . . . . ?
N00D C00U C00Y C01Q 168.7(16) . . . . ?
N00D C00U C01B C00W 0.7(18) . . . . ?
N00D C00U C01B C014 -170.5(14) . . . . ?
N00D C00V C00W S003 -179.9(10) . . . . ?
N00D C00V C00W C01B -0.9(17) . . . . ?
C00E C00M C00X C018 174.6(15) . . . . ?
C00E C00M C00X C01J -8(3) . . . . ?
N00F S005 N00N C014 0.5(12) . . . . ?
N00F C01A C01Q C00P 7(3) . . . . ?
N00F C01A C01Q C00Y 179.7(14) . . . . ?
N00G C00Y C01Q C00P -3.0(16) . . . . ?
N00G C00Y C01Q C01A -177.6(13) . . . . ?
N00G C015 C019 S004 7(3) . . . . ?
N00G C015 C019 C00Q -176.3(16) . . . . ?
N00G C01T C022 C025 -58(3) . . . . ?
N00G C01T C022 C02F 176.5(19) . . . . ?
C00H C00C C00M C00E -173.4(14) . . . . ?
C00H C00C C00M C00X 4.2(17) . . . . ?
C00H C00J C012 Cl07 179.0(13) . . . . ?
C00H C00J C012 C01I 3(2) . . . . ?
C00I S003 C00W C00V -0.3(12) . . . . ?
C00I S003 C00W C01B -178.8(19) . . . . ?
C00I C00K C00V N00D 179.6(17) . . . . ?
C00I C00K C00V C00W -3.2(19) . . . . ?
C00I C00T C016 S001 0.0(17) . . . . ?
C00I C00T C016 C00E -177.4(14) . . . . ?
C00I C00T C01M C01H 81.6(19) . . . . ?
C00J C00H C018 C00L -6(3) . . . . ?
C00J C00H C018 C00X 174.3(15) . . . . ?
C00J C012 C01I Cl06 177.4(12) . . . . ?
C00J C012 C01I C00L -2(3) . . . . ?
C00K S001 C016 C00E 178.2(14) . . . . ?
C00K S001 C016 C00T 0.9(12) . . . . ?
C00K C00I C00T C016 -1.3(19) . . . . ?
C00K C00I C00T C01M -178.2(14) . . . . ?
C00K C00V C00W S003 2.1(17) . . . . ?
C00K C00V C00W C01B -178.9(13) . . . . ?
C00M C00C C00H C00J -175.6(16) . . . . ?
C00M C00C C00H C018 -3.7(18) . . . . ?
C00M C00E C016 S001 -3(3) . . . . ?
C00M C00E C016 C00T 174.5(16) . . . . ?
C00M C00X C018 C00H 0.8(19) . . . . ?
C00M C00X C018 C00L -178.8(16) . . . . ?
C00M C00X C01J C00R 1(3) . . . . ?
C00M C00X C01J C01N -175.5(17) . . . . ?
N00N S005 N00F C01A -1.0(11) . . . . ?
N00N C014 C01A N00F -0.9(19) . . . . ?
N00N C014 C01A C01Q 179.6(13) . . . . ?
N00N C014 C01B C00U 176.6(15) . . . . ?
N00N C014 C01B C00W 8(3) . . . . ?
C00O C00S C010 C00Z -4(3) . . . . ?
C00O C00S C010 C01U 171.8(17) . . . . ?
C00O C00S C017 C01K -173.7(16) . . . . ?
C00O C00S C017 C01L 5(3) . . . . ?
C00P S002 C00Q C013 174.0(15) . . . . ?
C00P S002 C00Q C019 1.6(12) . . . . ?
C00P C015 C019 S004 -173.7(14) . . . . ?
C00P C015 C019 C00Q 3.3(19) . . . . ?
C00Q S002 C00P C015 0.3(11) . . . . ?
C00Q S002 C00P C01Q -179.7(17) . . . . ?
C00Q C013 C01R C01D 93.9(18) . . . . ?
C00Q C013 C01S S004 1.4(16) . . . . ?
C00Q C013 C01S C00Z -178.0(14) . . . . ?
C00S C010 C01U O00B -175.0(16) . . . . ?
C00S C010 C01U C01K 5.7(18) . . . . ?
C00S C017 C01K C01U -0.7(17) . . . . ?
C00S C017 C01K C01V 176.7(14) . . . . ?
C00S C017 C01L C01E -176.3(16) . . . . ?
C00T C00I C00K S001 2.0(17) . . . . ?
C00T C00I C00K C00V -178.1(13) . . . . ?
C00U N00D C00V C00K 178.7(18) . . . . ?
C00U N00D C00V C00W 1.3(18) . . . . ?
C00U N00D C01Z C01X -63(3) . . . . ?
C00U C00Y C01Q C00P -179.3(13) . . . . ?
C00U C00Y C01Q C01A 6(2) . . . . ?
C00V N00D C00U C00Y -179.8(17) . . . . ?
C00V N00D C00U C01B -1.2(17) . . . . ?
C00V N00D C01Z C01X 104(2) . . . . ?
C00V C00W C01B C00U 0.1(17) . . . . ?
C00V C00W C01B C014 170.2(15) . . . . ?
C00W S003 C00I C00K -1.5(11) . . . . ?
C00W S003 C00I C00T 179.8(16) . . . . ?
C00Y N00G C015 C00P 0.6(16) . . . . ?
C00Y N00G C015 C019 -179.7(17) . . . . ?
C00Y N00G C01T C022 -51(2) . . . . ?
C00Y C00U C01B C00W 179.5(14) . . . . ?
C00Y C00U C01B C014 8(2) . . . . ?
C00Z C010 C01U O00B 0(3) . . . . ?
C00Z C010 C01U C01K -178.8(15) . . . . ?
C010 C00S C017 C01K 4.0(17) . . . . ?
C010 C00S C017 C01L -176.8(17) . . . . ?
C010 C00Z C01S S004 -3(3) . . . . ?
C010 C00Z C01S C013 176.8(17) . . . . ?
C013 C00Q C019 S004 0.9(17) . . . . ?
C013 C00Q C019 C015 -176.9(13) . . . . ?
C014 C01A C01Q C00P -173.8(15) . . . . ?
C014 C01A C01Q C00Y -1(2) . . . . ?
C015 N00G C00Y C00U 177.3(15) . . . . ?
C015 N00G C00Y C01Q 1.5(16) . . . . ?
C015 N00G C01T C022 98.6(18) . . . . ?
C015 C00P C01Q C00Y 3.3(16) . . . . ?
C015 C00P C01Q C01A 177.1(15) . . . . ?
C016 S001 C00K C00I -1.6(12) . . . . ?
C016 S001 C00K C00V 178.5(17) . . . . ?
C016 C00E C00M C00C -8(3) . . . . ?
C016 C00E C00M C00X 175.1(16) . . . . ?
C016 C00T C01M C01H -94.7(19) . . . . ?
C017 C00S C010 C00Z 178.5(15) . . . . ?
C017 C00S C010 C01U -5.9(18) . . . . ?
C017 C01K C01U O00B 177.7(16) . . . . ?
C017 C01K C01U C010 -3.1(17) . . . . ?
C017 C01K C01V C01O 1(2) . . . . ?
C018 C00H C00J C012 1(2) . . . . ?
C018 C00L C01I Cl06 177.9(12) . . . . ?
C018 C00L C01I C012 -2(2) . . . . ?
C018 C00X C01J C00R 177.5(16) . . . . ?
C018 C00X C01J C01N 1(3) . . . . ?
C019 S004 C01S C00Z 178.6(14) . . . . ?
C019 S004 C01S C013 -0.8(13) . . . . ?
C019 C00Q C013 C01R -177.8(14) . . . . ?
C019 C00Q C013 C01S -1.5(18) . . . . ?
C01A C014 C01B C00U -3(2) . . . . ?
C01A C014 C01B C00W -172.2(15) . . . . ?
C01B C00U C00Y N00G 174.9(14) . . . . ?
C01B C00U C00Y C01Q -10(2) . . . . ?
C01B C014 C01A N00F 178.9(13) . . . . ?
C01B C014 C01A C01Q -1(2) . . . . ?
C01D C01W C02K C02M 167(2) . . . . ?
C01E C01O C01V C01K 1(2) . . . . ?
C01G C00O C00S C010 -4(3) . . . . ?
C01G C00O C00S C017 173.0(15) . . . . ?
C01H C01Y C02A C90 -58(5) . . . . ?
C01I C00L C018 C00H 6(2) . . . . ?
C01I C00L C018 C00X -174.0(16) . . . . ?
C01J C00X C018 C00H -176.4(17) . . . . ?
C01J C00X C018 C00L 4(3) . . . . ?
C01K C017 C01L C01E 3(2) . . . . ?
C01L C017 C01K C01U -179.9(14) . . . . ?
C01L C017 C01K C01V -3(2) . . . . ?
C01L C01E C01O Cl08 178.6(14) . . . . ?
C01L C01E C01O C01V -1(2) . . . . ?
C01M C00T C016 S001 176.7(14) . . . . ?
C01M C00T C016 C00E -1(2) . . . . ?
C01M C01H C01Y C02A 178(2) . . . . ?
C01O C01E C01L C017 -1(3) . . . . ?
C01Q C00P C015 N00G -2.5(16) . . . . ?
C01Q C00P C015 C019 177.7(13) . . . . ?
C01R C013 C01S S004 177.5(13) . . . . ?
C01R C013 C01S C00Z -2(2) . . . . ?
C01R C01D C01W C02K -173(2) . . . . ?
C01S S004 C019 C00Q -0.1(12) . . . . ?
C01S S004 C019 C015 176.8(19) . . . . ?
C01S C00Z C010 C00S -177.6(17) . . . . ?
C01S C00Z C010 C01U 8(3) . . . . ?
C01S C013 C01R C01D -81.8(19) . . . . ?
C01T N00G C00Y C00U -31(3) . . . . ?
C01T N00G C00Y C01Q 152.8(15) . . . . ?
C01T N00G C015 C00P -156.0(13) . . . . ?
C01T N00G C015 C019 24(3) . . . . ?
C01T C022 C025 C028 -71(3) . . . . ?
C01T C022 C02F C02I -129(3) . . . . ?
C01U C01K C01V C01O 177.3(15) . . . . ?
C01V C01K C01U O00B 1(3) . . . . ?
C01V C01K C01U C010 179.9(15) . . . . ?
C01W C01D C01R C013 177.0(17) . . . . ?
C01X C020 C02B C3 -177(3) . . . . ?
C01X C021 C024 C027 -159(3) . . . . ?
C01Y C01H C01M C00T 67(2) . . . . ?
C01Z N00D C00U C00Y -12(3) . . . . ?
C01Z N00D C00U C01B 166.2(18) . . . . ?
C01Z N00D C00V C00K 9(3) . . . . ?
C01Z N00D C00V C00W -168.4(15) . . . . ?
C01Z C01X C020 C02B 178(2) . . . . ?
C01Z C01X C021 C024 48(4) . . . . ?
C020 C01X C01Z N00D -58(3) . . . . ?
C020 C01X C021 C024 -76(3) . . . . ?
C020 C02B C3 C10 -53(5) . . . . ?
C021 C01X C01Z N00D -178.7(19) . . . . ?
C021 C01X C020 C02B -52(3) . . . . ?
C021 C024 C027 C029 -175(3) . . . . ?
C022 C025 C028 C026 159(3) . . . . ?
C022 C02F C02I C02O -175(3) . . . . ?
C023 C00O C00S C010 179.2(17) . . . . ?
C023 C00O C00S C017 -4(3) . . . . ?
C025 C022 C02F C02I 110(4) . . . . ?
C026 C02E C02G C02P -164(3) . . . . ?
C028 C026 C02E C02G -170(2) . . . . ?
C02E C026 C028 C025 179(2) . . . . ?
C02F C022 C025 C028 42(4) . . . . ?
C02F C02I C02O C40 -102(4) . . . . ?

_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 0.105 0.500 0.000 568.9 171.7 ?
2 0.345 0.117 0.729 24.7 1.2 ?
3 0.655 0.883 0.271 24.7 1.6 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_THETM01_1_sq                
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: Numerous crystals from many syntheses were tried, but all the
crystals are of low quality. Despite long exposure times, the crystal did 
not exhibit observable intensity to a resolution higher than 0.95 angstrom.
;
_vrf_PLAT029_1_sq                
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.932 Why?  
RESPONSE: This is owing to the poor diffraction quality of the sample.
;
_vrf_PLAT082_1_sq                
;
PROBLEM: High R1 Value ..................................       0.16 Report
RESPONSE: This is owing to the poor diffraction quality of the sample.
;
_vrf_PLAT084_1_sq                
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.39 Report
RESPONSE: This is owing to the poor diffraction quality of the sample.
;
_vrf_PLAT234_1_sq                
;
PROBLEM: Large Hirshfeld Difference C01T     --C022     .       0.27 Ang.  
RESPONSE: The carbon atoms on the alkyl chains showed disorder
that could not be adequately modeled.
;
_vrf_PLAT241_1_sq                
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of       C01Y Check 
RESPONSE: The carbon atoms on the alkyl chains showed disorder
that could not be adequately modeled.
;
_vrf_PLAT242_1_sq                
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of       C025 Check 
RESPONSE: The carbon atoms on the alkyl chains showed disorder
that could not be adequately modeled.
;
_vrf_PLAT260_1_sq                
;
PROBLEM: Large Average Ueq of Residue Including        O1      0.402 Check 
RESPONSE: The carbon atoms on the alkyl chains showed disorder
that could not be adequately modeled.
;
_vrf_PLAT315_1_sq                
;
PROBLEM: Singly Bonded Carbon Detected (H-atoms Missing).        C10 Check 
RESPONSE: The carbon atoms on the Alkyl chains showed disorder
that could not be adequately modeled 
and adding hydrogens proved to be futile.
;
_vrf_PLAT340_1_sq                
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............     0.0291 Ang.  
RESPONSE: This is owing to the poor diffraction quality of the sample.
;
_vrf_PLAT431_1_sq                
;
PROBLEM: Short Inter HL..A Contact  Cl06     ..N00F     .       2.99 Ang.  
RESPONSE: These hydrogen positions were placed in idealized positions 
on the alkyl chains that show disordered that modeling 
did not help and should be considered with great care.
;
_vrf_PLAT911_1_sq                
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.527        662 Report
RESPONSE: This is owing to the poor diffraction quality of the sample.
;
# 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_c94_sq
_database_code_depnum_ccdc_archive 'CCDC 2290213'
loop_
_audit_author_name
_audit_author_address
'lai hanjian'
;Southern University of Science and Technology
China
;
_audit_update_record             
;
2023-08-23 deposited with the CCDC.	2023-10-17 downloaded from the CCDC.
;
_audit_creation_date             2023-08-23
_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         
'C59 H22 Cl2.615 N8 O2 S5, 0.333(C H2 Br2), C0.5 H0.947 Br, 1.385(Cl1)'
_chemical_formula_sum            'C60.83 H25.65 Br1.67 Cl4 N8 O2 S5'
_chemical_formula_weight         1335.80
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 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'
Br Br -0.9338 1.0006 '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'

_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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   24.068(5)
_cell_length_b                   59.021(12)
_cell_length_c                   13.648(3)
_cell_angle_alpha                90
_cell_angle_beta                 101.855(9)
_cell_angle_gamma                90
_cell_volume                     18974(7)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9620
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      55.48
_cell_measurement_theta_min      2.55
_shelx_estimated_absorpt_T_max   0.807
_shelx_estimated_absorpt_T_min   0.627
_exptl_absorpt_coefficient_mu    2.148
_exptl_absorpt_correction_T_max  0.7495
_exptl_absorpt_correction_T_min  0.5608
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    0.935
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             5352
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0815
_diffrn_reflns_av_unetI/netI     0.0447
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       73
_diffrn_reflns_limit_k_min       -71
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            230978
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         57.151
_diffrn_reflns_theta_min         1.757
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12122
_reflns_number_total             19349
_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         1.473
_refine_diff_density_min         -0.735
_refine_diff_density_rms         0.118
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.985
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     758
_refine_ls_number_reflns         19349
_refine_ls_number_restraints     480
_refine_ls_R_factor_all          0.2202
_refine_ls_R_factor_gt           0.1901
_refine_ls_restrained_S_all      1.022
_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)+(0.1000P)²+180.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4027
_refine_ls_wR_factor_ref         0.4162
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 C16-C1
 1.4 with sigma of 0.02
 C53-C17
 1.4 with sigma of 0.02
 C37-C17 = C53-C31 = C22-C16 = C30-C26
 1.4 with sigma of 0.02
 C55-C40 = C55-C33
 1.54 with sigma of 0.02
 C27-C60
 1.54 with sigma of 0.02
 C61-C30 = C21-C31
 1.5 with sigma of 0.02
 C13-C2 = C13-C45 = C2-C34 = C23-C34 = C5-C35 = C5-C46 = C35-C32 = C56-C32
 1.4 with sigma of 0.02
 C35-C56
 -2.2 with sigma of 0.02
 C7-C19 = C43-C19 = C43-C39
 1.54 with sigma of 0.02
 C9-C40 = C55-C40 = C55-C33 = C57-C9 = C29-C57
 1.54 with sigma of 0.02
 Br4-C15
 1.8 with sigma of 0.02
 Br1-C15
 1.8 with sigma of 0.02
 C53-C41
 1.54 with sigma of 0.02
 C31-C17
 2.32 with sigma of 0.04
 C53-C37
 2.32 with sigma of 0.04
 C24-N3
 2.7 with sigma of 0.04
 S1-C18 \\sim S1-C22 \\sim S3-C42 \\sim S3-C17 \\sim S2-C31 \\sim S2-C37 \\sim
S5-C16 \\sim S5-C30
 with sigma of 0.02
 S4-N6 \\sim S4-N4
 with sigma of 0.02
 C26-C22 \\sim C21-C35 \\sim C2-C61
 with sigma of 0.02
 C21-C31 \\sim C61-C30
 with sigma of 0.02
 C53-C31 \\sim C37-C17 \\sim C22-C16 \\sim C30-C26
 with sigma of 0.02
 C56-C32 \\sim C23-C34
 with sigma of 0.02
 C2-C34 \\sim C35-C32
 with sigma of 0.02
 C13-C45 \\sim C5-C46
 with sigma of 0.02
 O2-C34 \\sim O1-C32
 with sigma of 0.01
 C51-C24 \\sim C24-C20 \\sim C58-C44 \\sim C11-C44
 with sigma of 0.02
 N7-C20 \\sim N3-C51 \\sim N2-C58 \\sim N5-C11
 with sigma of 0.02
 C60-C26 \\sim C53-C41
 with sigma of 0.02
 C17-C36 \\sim C37-C42
 with sigma of 0.02
 Cl8-C52 \\sim Cl6-C50 \\sim Cl4-C3 \\sim Cl1-C49
 with sigma of 0.02
 S4-N4 \\sim S4-N6
 with sigma of 0.02
 N6-C6 \\sim N4-C4
 with sigma of 0.02
 C20-N3 \\sim N7-C51
 with sigma of 0.02
3. Rigid bond restraints
 C55, C33
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C38, C19
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C60, C27
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 C19, C43
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C17 \\sim C37 \\sim C36 \\sim C42: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08 within 2A
C52 \\sim C54 \\sim C56 \\sim C46 \\sim C50 \\sim C48: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08 within 2A
C3 \\sim C49 \\sim C25 \\sim C45 \\sim C23 \\sim C47 \\sim C52 \\sim C54 \\sim
C56 \\sim C46 \\sim C48 \\sim C50: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08 within 2A
C24 \\sim C51 \\sim N3 \\sim C20 \\sim N7: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
C55 \\sim C33 \\sim C9 \\sim C57 \\sim C29 \\sim C40 \\sim C7 \\sim C19 \\sim
C43 \\sim C39: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 2A
Uanis(C31) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(C35) \\sim Ueq, Uanis(C5) \\sim Ueq, Uanis(C46) \\sim Ueq, Uanis(C56)
\\sim Ueq, Uanis(C32) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms
of 0.2
Uanis(C54) \\sim Ueq, Uanis(C52) \\sim Ueq, Uanis(C48) \\sim Ueq, Uanis(C46)
\\sim Ueq, Uanis(C56) \\sim Ueq, Uanis(C50) \\sim Ueq, Uanis(Cl8) \\sim Ueq,
Uanis(Cl6) \\sim Ueq, Uanis(C32) \\sim Ueq, Uanis(C35) \\sim Ueq, Uanis(C5)
\\sim Ueq, Uanis(C24) \\sim Ueq, Uanis(C20) \\sim Ueq, Uanis(N7) \\sim Ueq,
Uanis(C51) \\sim Ueq, Uanis(N3) \\sim Ueq, Uanis(C21) \\sim Ueq: with sigma of
0.05 and sigma for terminal atoms of 0.1
Uanis(Cl6) \\sim Ueq, Uanis(Cl8) \\sim Ueq, Uanis(Cl4) \\sim Ueq, Uanis(Cl1)
\\sim Ueq: with sigma of 0.05 and sigma for terminal atoms of 0.1
Uanis(C49) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C47) \\sim Ueq, Uanis(C23)
\\sim Ueq, Uanis(C45) \\sim Ueq, Uanis(C25) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(C25) \\sim Ueq, Uanis(C45) \\sim Ueq, Uanis(C23) \\sim Ueq, Uanis(C47)
\\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C49) \\sim Ueq: with sigma of 0.05 and
sigma for terminal atoms of 0.1
Uanis(N7) \\sim Ueq, Uanis(C20) \\sim Ueq, Uanis(C24) \\sim Ueq, Uanis(C51)
\\sim Ueq, Uanis(N3) \\sim Ueq: with sigma of 0.05 and sigma for terminal atoms
of 0.1
Uanis(C24) \\sim Ueq, Uanis(C20) \\sim Ueq, Uanis(N7) \\sim Ueq, Uanis(C51)
\\sim Ueq, Uanis(N3) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms
of 0.02
Uanis(N5) \\sim Ueq, Uanis(C11) \\sim Ueq, Uanis(N2) \\sim Ueq, Uanis(C58)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C56) \\sim Ueq, Uanis(C46) \\sim Ueq, Uanis(C48) \\sim Ueq, Uanis(C50)
\\sim Ueq, Uanis(C52) \\sim Ueq, Uanis(C54) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(C7) \\sim Ueq, Uanis(C29) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(O1) \\sim Ueq, Uanis(C32) \\sim Ueq, Uanis(C35) \\sim Ueq, Uanis(O2)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C5) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C27) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C60) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
5. Others
 Sof(Cl8)=1-FVAR(1)
 Sof(Cl5)=FVAR(1)
 Sof(Cl6)=1-FVAR(2)
 Sof(Cl2)=FVAR(2)
 Sof(Cl1)=1-FVAR(3)
 Sof(Cl3)=FVAR(3)
 Sof(Cl4)=1-FVAR(4)
 Sof(Cl7)=FVAR(4)
 Sof(Br2)=1-FVAR(5)
 Sof(Br3)=Sof(H59A)=Sof(H59B)=FVAR(5)
 Fixed Sof: Br1(0.33333) Br4(0.33333) C15(0.33333) H15A(0.33333) H15B(0.33333)
6.a Ternary CH refined with riding coordinates:
 C40(H40), C19(H19)
6.b Secondary CH2 refined with riding coordinates:
 C28(H28A,H28B), C38(H38A,H38B), C60(H60A,H60B), C9(H9A,H9B), C43(H43A,H43B),
 C55(H55A,H55B), C57(H57A,H57B), C59(H59A,H59B), C15(H15A,H15B)
6.c Aromatic/amide H refined with riding coordinates:
 C48(H48), C54(H54), C61(H61), C21(H21), C47(H47), C25(H25)
6.d Fitted hexagon refined as free rotating group:
 C4(C6,C8,C10,C12,C14), C46(C48,C50,C52,C54,C56), C45(C23,C47,C3,C49,C25)
;
_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
S1 S 0.10535(10) 0.74533(3) 0.63276(15) 0.0913(6) Uani 1 1 d D . . . .
S4 S -0.09508(11) 0.71379(5) 0.61489(17) 0.1070(7) Uani 1 1 d D . . . .
S5 S 0.26849(11) 0.71861(5) 0.63748(18) 0.1126(8) Uani 1 1 d D . . . .
S3 S -0.09671(14) 0.62643(5) 0.6116(2) 0.1329(11) Uani 1 1 d D . . . .
S2 S 0.02644(17) 0.57464(4) 0.62096(19) 0.1509(14) Uani 1 1 d D . . . .
Cl1 Cl 0.64088(17) 0.74707(12) 0.6132(3) 0.132(2) Uani 0.683(11) 1 d D U P A 1
Cl4 Cl 0.6033(2) 0.69627(13) 0.6176(5) 0.142(3) Uani 0.643(14) 1 d D U P A 1
Cl6 Cl 0.0655(4) 0.42034(6) 0.6372(4) 0.161(4) Uani 0.653(10) 1 d D U P B 1
Cl8 Cl 0.1733(4) 0.45187(10) 0.6828(5) 0.183(4) Uani 0.636(12) 1 d D U P C 1
N1 N 0.1439(4) 0.68188(11) 0.6387(5) 0.101(2) Uani 1 1 d . . . . .
N4 N -0.0295(3) 0.72093(11) 0.6220(4) 0.0932(18) Uani 1 1 d D . . . .
N6 N -0.0877(3) 0.68658(14) 0.6157(5) 0.115(3) Uani 1 1 d D . . . .
N8 N 0.0638(4) 0.63497(12) 0.6256(5) 0.102(2) Uani 1 1 d . . . . .
O1 O 0.0755(5) 0.53479(12) 0.6455(6) 0.169(3) Uani 1 1 d D U . . .
C1 C 0.1525(4) 0.70576(14) 0.6400(5) 0.091(2) Uani 1 1 d D . . . .
C4 C 0.0010(2) 0.70125(8) 0.6249(4) 0.095(2) Uani 1 1 d DG . . . .
C6 C -0.03223(19) 0.68188(10) 0.6207(4) 0.097(2) Uani 1 1 d DG . . . .
C8 C -0.0073(3) 0.66060(8) 0.6225(4) 0.102(3) Uani 1 1 d G . . . .
C10 C 0.0508(3) 0.65868(7) 0.6284(4) 0.094(2) Uani 1 1 d G . . . .
C12 C 0.08409(19) 0.67805(9) 0.6326(4) 0.090(2) Uani 1 1 d G . . . .
C14 C 0.0592(2) 0.69934(7) 0.6309(4) 0.087(2) Uani 1 1 d G . . . .
C16 C 0.1975(3) 0.72113(14) 0.6402(6) 0.094(2) Uani 1 1 d D . . . .
N2 N 0.3340(5) 0.81638(17) 0.5925(7) 0.141(3) Uani 1 1 d D U . . .
C18 C 0.1015(4) 0.71622(12) 0.6323(5) 0.0825(19) Uani 1 1 d D . . . .
C20 C -0.1492(6) 0.50184(19) 0.5757(8) 0.118(3) Uani 1 1 d D U . . .
C22 C 0.1773(3) 0.74331(13) 0.6368(5) 0.095(2) Uani 1 1 d D . . . .
C24 C -0.1016(5) 0.49039(16) 0.5909(7) 0.107(3) Uani 1 1 d D U . . .
C26 C 0.2204(4) 0.75895(15) 0.6330(6) 0.104(3) Uani 1 1 d D . . . .
C28 C 0.1160(5) 0.62212(15) 0.6213(6) 0.111(3) Uani 1 1 d . . . . .
H28A H 0.115288 0.608048 0.660452 0.133 Uiso 1 1 calc R U . . .
H28B H 0.148654 0.631192 0.656652 0.133 Uiso 1 1 calc R U . . .
C30 C 0.2725(4) 0.74815(15) 0.6314(6) 0.112(3) Uani 1 1 d D . . . .
C32 C 0.0328(5) 0.51940(15) 0.6337(7) 0.115(3) Uani 1 1 d D U . . .
C34 C 0.4004(4) 0.7317(3) 0.6246(8) 0.148(5) Uani 1 1 d D . . . .
C36 C 0.0136(5) 0.62368(16) 0.6207(6) 0.109(3) Uani 1 1 d D U . . .
C38 C 0.1953(4) 0.66789(15) 0.6507(8) 0.122(3) Uani 1 1 d . U . . .
H38A H 0.224423 0.676561 0.624893 0.146 Uiso 1 1 calc R U . . .
H38B H 0.186172 0.654270 0.608040 0.146 Uiso 1 1 calc R U . . .
O2 O 0.3759(4) 0.7114(2) 0.6275(9) 0.189(4) Uani 1 1 d D U . . .
C40 C 0.1287(7) 0.6153(3) 0.5194(9) 0.176(5) Uani 1 1 d D U . . .
H40 H 0.097782 0.603941 0.497980 0.212 Uiso 1 1 calc R U . . .
C42 C -0.0307(4) 0.63897(15) 0.6199(6) 0.112(3) Uani 1 1 d D U . . .
C44 C 0.4223(4) 0.7905(2) 0.6174(6) 0.115(3) Uani 1 1 d D . . . .
C46 C -0.0003(3) 0.48280(16) 0.6201(5) 0.128(3) Uani 1 1 d DG U . . .
C48 C 0.0056(4) 0.45938(15) 0.6204(6) 0.187(5) Uani 1 1 d G U . . .
H48 H -0.027063 0.449960 0.607304 0.224 Uiso 1 1 calc R U . . .
C50 C 0.0595(5) 0.44973(10) 0.6400(6) 0.140(4) Uani 1 1 d DG U . . .
C52 C 0.1073(3) 0.46351(16) 0.6592(6) 0.200(6) Uani 1 1 d DG U . . .
C54 C 0.1013(4) 0.48693(15) 0.6588(6) 0.136(3) Uani 1 1 d G U . . .
H54 H 0.134031 0.496349 0.671969 0.164 Uiso 1 1 calc R U . . .
C56 C 0.0475(5) 0.49658(10) 0.6393(6) 0.167(5) Uani 1 1 d DG U . . .
C58 C 0.3788(6) 0.8052(2) 0.6071(9) 0.127(4) Uani 1 1 d D U . . .
C60 C 0.2054(5) 0.78568(16) 0.6278(8) 0.139(3) Uani 1 1 d D U . . .
H60A H 0.241148 0.791746 0.668608 0.167 Uiso 1 1 calc R U . . .
H60B H 0.208571 0.788896 0.557932 0.167 Uiso 1 1 calc R U . . .
C61 C 0.3234(4) 0.76060(19) 0.6242(6) 0.119(3) Uani 1 1 d D . . . .
H61 H 0.317704 0.776513 0.618284 0.142 Uiso 1 1 calc R U . . .
C31 C -0.0401(5) 0.56201(16) 0.6143(8) 0.149(6) Uani 1 1 d D U . . .
C2 C 0.3789(4) 0.7539(2) 0.6243(6) 0.125(4) Uani 1 1 d D . . . .
C33 C 0.0964(8) 0.6222(2) 0.3254(8) 0.212(8) Uani 1 1 d D U . . .
C17 C -0.0661(4) 0.60067(16) 0.6127(7) 0.138(4) Uani 1 1 d D U . . .
C35 C -0.0267(5) 0.5200(2) 0.6116(9) 0.140(4) Uani 1 1 d D U . . .
C9 C 0.1807(7) 0.5997(3) 0.5280(13) 0.229(8) Uani 1 1 d D U . . .
H9A H 0.213523 0.609950 0.548545 0.275 Uiso 1 1 calc R U . . .
H9B H 0.180898 0.595430 0.457864 0.275 Uiso 1 1 calc R U . . .
C37 C -0.0068(5) 0.60040(13) 0.6177(6) 0.127(4) Uani 1 1 d D U . . .
C19 C 0.2227(6) 0.6597(2) 0.7631(11) 0.187(6) Uani 1 1 d D U . . .
H19 H 0.196055 0.648520 0.784070 0.224 Uiso 1 1 calc R U . . .
C39 C 0.2503(8) 0.6709(4) 0.9420(10) 0.241(9) Uani 1 1 d D U . . .
C5 C -0.0497(5) 0.4951(2) 0.6061(9) 0.146(4) Uani 1 1 d D U . . .
N5 N 0.5108(5) 0.8175(2) 0.6228(7) 0.185(5) Uani 1 1 d D U . . .
C41 C -0.1530(6) 0.5731(2) 0.6056(13) 0.217(8) Uani 1 1 d D . . . .
C21 C -0.0573(7) 0.53868(17) 0.6094(8) 0.155(5) Uani 1 1 d D U . . .
H21 H -0.096908 0.536255 0.603652 0.186 Uiso 1 1 calc R U . . .
N3 N -0.1283(9) 0.4468(2) 0.5826(14) 0.281(8) Uani 1 1 d D U . . .
C43 C 0.2329(7) 0.6781(3) 0.8385(11) 0.220(7) Uani 1 1 d D U . . .
H43A H 0.262605 0.688205 0.822457 0.264 Uiso 1 1 calc R U . . .
H43B H 0.197673 0.687077 0.831978 0.264 Uiso 1 1 calc R U . . .
C11 C 0.4706(6) 0.8046(2) 0.6204(9) 0.156(4) Uani 1 1 d D U . . .
C45 C 0.4757(3) 0.75297(14) 0.6197(5) 0.118(3) Uani 1 1 d DG U . . .
C23 C 0.4597(3) 0.73034(17) 0.6204(6) 0.154(4) Uani 1 1 d DG U . . .
C47 C 0.4997(4) 0.71337(12) 0.6195(6) 0.150(4) Uani 1 1 d G U . . .
H47 H 0.488753 0.697904 0.620030 0.180 Uiso 1 1 calc R U . D 1
C3 C 0.5555(3) 0.71901(14) 0.6180(6) 0.164(5) Uani 1 1 d DG U . A 1
C49 C 0.5715(3) 0.74163(17) 0.6172(6) 0.120(3) Uani 1 1 d DG U . A 1
C25 C 0.5316(4) 0.75861(12) 0.6181(5) 0.167(5) Uani 1 1 d G U . . .
H25 H 0.542493 0.774074 0.617605 0.200 Uiso 1 1 calc R U . A 1
C51 C -0.1204(7) 0.4678(2) 0.5831(14) 0.210(7) Uani 1 1 d D U . . .
C13 C 0.4297(5) 0.7674(2) 0.6216(7) 0.160(5) Uani 1 1 d D . . . .
C53 C -0.0866(6) 0.5771(2) 0.6082(10) 0.191(8) Uani 1 1 d D . . . .
C27 C 0.1625(9) 0.8055(4) 0.644(2) 0.334(12) Uani 1 1 d D U . . .
C55 C 0.1156(8) 0.6309(3) 0.4348(9) 0.223(7) Uani 1 1 d D U . . .
H55A H 0.149747 0.640385 0.436721 0.268 Uiso 1 1 calc R U . . .
H55B H 0.085378 0.641191 0.447995 0.268 Uiso 1 1 calc R U . . .
N7 N -0.1926(6) 0.5141(2) 0.5583(11) 0.211(6) Uani 1 1 d D U . . .
Br1 Br 0.20189(14) 0.64353(6) 0.1702(3) 0.1216(10) Uani 0.3333 1 d D . P E 1
Br4 Br 0.15884(14) 0.69499(5) 0.1509(2) 0.1068(9) Uani 0.3333 1 d D . P E 1
Br2 Br 0.0654(5) 0.78322(8) 0.8483(3) 0.193(3) Uani 0.526(12) 1 d . . P F 1
Br3 Br 0.0131(5) 0.79050(12) 0.8609(5) 0.208(4) Uani 0.474(12) 1 d . . P F 2
C7 C 0.2814(7) 0.6453(3) 0.7468(12) 0.234(8) Uani 1 1 d D U . . .
C57 C 0.2002(12) 0.5759(4) 0.5929(17) 0.328(12) Uani 1 1 d D U . . .
H57A H 0.200510 0.582860 0.658977 0.393 Uiso 1 1 calc R U . . .
H57B H 0.162171 0.568797 0.575476 0.393 Uiso 1 1 calc R U . . .
C29 C 0.2328(13) 0.5524(5) 0.640(3) 0.365(15) Uani 1 1 d D U . . .
C59 C 0.000000 0.7748(3) 0.750000 0.136(5) Uani 1 2 d S T P . .
H59A H 0.033123 0.764890 0.749783 0.163 Uiso 0.474(12) 1 calc R U P F 2
H59B H -0.033124 0.764890 0.750222 0.163 Uiso 0.474(12) 1 calc R U P F 2
C15 C 0.1467(10) 0.6644(3) 0.138(2) 0.130(11) Uani 0.3333 1 d D . P E 1
H15A H 0.117673 0.660718 0.177028 0.156 Uiso 0.3333 1 calc R U P E 1
H15B H 0.128898 0.661768 0.066611 0.156 Uiso 0.3333 1 calc R U P E 1
Cl2 Cl 0.1452(9) 0.41979(14) 0.6662(8) 0.195(9) Uani 0.347(10) 1 d . . P B 2
Cl5 Cl 0.2430(8) 0.45601(14) 0.7021(9) 0.183(8) Uani 0.364(12) 1 d . . P C 2
Cl3 Cl 0.6365(4) 0.7723(3) 0.6360(6) 0.160(9) Uani 0.317(11) 1 d . . P A 2
Cl7 Cl 0.6136(4) 0.7197(4) 0.6344(8) 0.189(11) Uani 0.357(14) 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
S1 C18 1.720(7) . ?
S1 C22 1.727(8) . ?
S4 N4 1.617(7) . ?
S4 N6 1.615(8) . ?
S5 C16 1.724(8) . ?
S5 C30 1.749(9) . ?
S3 C42 1.735(9) . ?
S3 C17 1.688(10) . ?
S2 C31 1.753(10) . ?
S2 C37 1.714(8) . ?
Cl1 C49 1.712(7) . ?
Cl4 C3 1.767(8) . ?
Cl6 C50 1.742(7) . ?
Cl8 C52 1.698(10) . ?
N1 C1 1.424(10) . ?
N1 C12 1.442(9) . ?
N1 C38 1.468(11) . ?
N4 C4 1.370(8) . ?
N6 C6 1.352(8) . ?
N8 C10 1.437(8) . ?
N8 C28 1.480(12) . ?
N8 C36 1.370(11) . ?
O1 C32 1.357(11) . ?
C1 C16 1.411(10) . ?
C1 C18 1.359(11) . ?
C4 C6 1.3900 . ?
C4 C14 1.3900 . ?
C6 C8 1.3900 . ?
C8 C10 1.3900 . ?
C8 C42 1.393(9) . ?
C10 C12 1.3900 . ?
C12 C14 1.3900 . ?
C14 C18 1.423(8) . ?
C16 C22 1.393(9) . ?
N2 C58 1.244(12) . ?
C20 C24 1.309(12) . ?
C20 N7 1.254(12) . ?
C22 C26 1.396(10) . ?
C24 C5 1.254(14) . ?
C24 C51 1.407(13) . ?
C26 C30 1.411(9) . ?
C26 C60 1.616(12) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C40 1.537(14) . ?
C30 C61 1.449(10) . ?
C32 C56 1.391(9) . ?
C32 C35 1.402(11) . ?
C34 O2 1.339(12) . ?
C34 C2 1.411(11) . ?
C34 C23 1.442(10) . ?
C36 C42 1.395(14) . ?
C36 C37 1.456(11) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C19 1.616(16) . ?
C40 H40 1.0000 . ?
C40 C9 1.539(14) . ?
C40 C55 1.460(11) . ?
C44 C58 1.347(12) . ?
C44 C11 1.426(12) . ?
C44 C13 1.375(16) . ?
C46 C48 1.3900 . ?
C46 C56 1.3900 . ?
C46 C5 1.371(11) . ?
C48 H48 0.9500 . ?
C48 C50 1.3900 . ?
C50 C52 1.3900 . ?
C52 C54 1.3900 . ?
C54 H54 0.9500 . ?
C54 C56 1.3900 . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C60 C27 1.608(16) . ?
C61 H61 0.9500 . ?
C61 C2 1.393(12) . ?
C31 C21 1.436(10) . ?
C31 C53 1.420(11) . ?
C2 C13 1.463(12) . ?
C33 C55 1.556(11) . ?
C17 C37 1.415(10) . ?
C17 C53 1.471(12) . ?
C35 C5 1.572(13) . ?
C35 C21 1.321(12) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C57 1.676(16) . ?
C19 H19 1.0000 . ?
C19 C43 1.482(13) . ?
C19 C7 1.700(15) . ?
C39 C43 1.452(15) . ?
N5 C11 1.227(11) . ?
C41 C53 1.610(12) . ?
C21 H21 0.9500 . ?
N3 C51 1.250(12) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C45 C23 1.3900 . ?
C45 C25 1.3900 . ?
C45 C13 1.401(12) . ?
C23 C47 1.3900 . ?
C47 H47 0.9500 . ?
C47 C3 1.3900 . ?
C3 C49 1.3900 . ?
C49 C25 1.3900 . ?
C25 H25 0.9500 . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
Br1 C15 1.800(16) . ?
Br4 C15 1.829(16) . ?
Br2 C59 1.913(9) . ?
Br2 H59B 1.776(11) 2_556 ?
Br3 C59 1.746(11) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C57 C29 1.656(18) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C15 H15A 0.9900 . ?
C15 H15B 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
C18 S1 C22 89.1(4) . . ?
N6 S4 N4 98.9(4) . . ?
C16 S5 C30 88.8(4) . . ?
C17 S3 C42 89.5(5) . . ?
C37 S2 C31 87.6(6) . . ?
C1 N1 C12 107.3(6) . . ?
C1 N1 C38 116.0(8) . . ?
C12 N1 C38 136.6(7) . . ?
C4 N4 S4 107.0(5) . . ?
C6 N6 S4 108.0(5) . . ?
C10 N8 C28 133.8(7) . . ?
C36 N8 C10 106.3(8) . . ?
C36 N8 C28 119.8(8) . . ?
C16 C1 N1 138.3(9) . . ?
C18 C1 N1 108.8(7) . . ?
C18 C1 C16 112.8(7) . . ?
N4 C4 C6 113.3(5) . . ?
N4 C4 C14 126.7(5) . . ?
C6 C4 C14 120.0 . . ?
N6 C6 C4 112.8(5) . . ?
N6 C6 C8 127.2(5) . . ?
C4 C6 C8 120.0 . . ?
C6 C8 C42 131.1(6) . . ?
C10 C8 C6 120.0 . . ?
C10 C8 C42 108.9(6) . . ?
C8 C10 N8 107.4(5) . . ?
C8 C10 C12 120.0 . . ?
C12 C10 N8 132.5(5) . . ?
C10 C12 N1 133.7(5) . . ?
C14 C12 N1 106.3(5) . . ?
C14 C12 C10 120.0 . . ?
C4 C14 C18 130.8(5) . . ?
C12 C14 C4 120.0 . . ?
C12 C14 C18 109.1(5) . . ?
C1 C16 S5 135.0(7) . . ?
C22 C16 S5 114.8(6) . . ?
C22 C16 C1 110.1(7) . . ?
C1 C18 S1 114.0(6) . . ?
C1 C18 C14 108.4(6) . . ?
C14 C18 S1 137.5(6) . . ?
N7 C20 C24 175.2(12) . . ?
C16 C22 S1 113.9(6) . . ?
C16 C22 C26 111.6(7) . . ?
C26 C22 S1 134.4(7) . . ?
C20 C24 C51 102.8(12) . . ?
C5 C24 C20 136.2(10) . . ?
C5 C24 C51 121.0(13) . . ?
C22 C26 C30 111.7(8) . . ?
C22 C26 C60 119.2(8) . . ?
C30 C26 C60 129.1(8) . . ?
N8 C28 H28A 107.3 . . ?
N8 C28 H28B 107.3 . . ?
N8 C28 C40 119.9(9) . . ?
H28A C28 H28B 106.9 . . ?
C40 C28 H28A 107.3 . . ?
C40 C28 H28B 107.3 . . ?
C26 C30 S5 113.1(6) . . ?
C26 C30 C61 122.5(9) . . ?
C61 C30 S5 124.4(8) . . ?
O1 C32 C56 117.6(10) . . ?
O1 C32 C35 136.3(10) . . ?
C56 C32 C35 106.0(10) . . ?
O2 C34 C2 131.9(10) . . ?
O2 C34 C23 113.4(11) . . ?
C2 C34 C23 114.7(12) . . ?
N8 C36 C42 110.6(8) . . ?
N8 C36 C37 138.5(10) . . ?
C42 C36 C37 111.0(8) . . ?
N1 C38 H38A 108.2 . . ?
N1 C38 H38B 108.2 . . ?
N1 C38 C19 116.5(9) . . ?
H38A C38 H38B 107.3 . . ?
C19 C38 H38A 108.2 . . ?
C19 C38 H38B 108.2 . . ?
C28 C40 H40 99.5 . . ?
C28 C40 C9 113.4(12) . . ?
C9 C40 H40 99.5 . . ?
C55 C40 C28 119.9(11) . . ?
C55 C40 H40 99.5 . . ?
C55 C40 C9 118.7(15) . . ?
C8 C42 S3 138.8(8) . . ?
C8 C42 C36 106.8(8) . . ?
C36 C42 S3 114.4(6) . . ?
C58 C44 C11 103.7(13) . . ?
C58 C44 C13 137.6(10) . . ?
C13 C44 C11 118.7(12) . . ?
C48 C46 C56 120.0 . . ?
C5 C46 C48 127.7(9) . . ?
C5 C46 C56 112.2(9) . . ?
C46 C48 H48 120.0 . . ?
C46 C48 C50 120.0 . . ?
C50 C48 H48 120.0 . . ?
C48 C50 Cl6 118.8(7) . . ?
C52 C50 Cl6 121.1(7) . . ?
C52 C50 C48 120.0 . . ?
C50 C52 Cl8 120.3(7) . . ?
C54 C52 Cl8 119.7(7) . . ?
C54 C52 C50 120.0 . . ?
C52 C54 H54 120.0 . . ?
C52 C54 C56 120.0 . . ?
C56 C54 H54 120.0 . . ?
C46 C56 C32 111.4(9) . . ?
C54 C56 C32 128.6(9) . . ?
C54 C56 C46 120.0 . . ?
N2 C58 C44 171.2(13) . . ?
C26 C60 H60A 99.7 . . ?
C26 C60 H60B 99.7 . . ?
H60A C60 H60B 104.1 . . ?
C27 C60 C26 148.1(13) . . ?
C27 C60 H60A 99.7 . . ?
C27 C60 H60B 99.7 . . ?
C30 C61 H61 113.5 . . ?
C2 C61 C30 132.9(11) . . ?
C2 C61 H61 113.5 . . ?
C21 C31 S2 131.4(11) . . ?
C53 C31 S2 115.9(7) . . ?
C53 C31 C21 112.6(11) . . ?
C34 C2 C13 101.2(11) . . ?
C61 C2 C34 127.9(10) . . ?
C61 C2 C13 130.8(12) . . ?
C37 C17 S3 116.4(7) . . ?
C37 C17 C53 108.5(9) . . ?
C53 C17 S3 135.1(9) . . ?
C32 C35 C5 108.6(10) . . ?
C21 C35 C32 124.7(12) . . ?
C21 C35 C5 126.1(11) . . ?
C40 C9 H9A 104.1 . . ?
C40 C9 H9B 104.1 . . ?
C40 C9 C57 132.7(19) . . ?
H9A C9 H9B 105.5 . . ?
C57 C9 H9A 104.1 . . ?
C57 C9 H9B 104.1 . . ?
C36 C37 S2 133.1(8) . . ?
C17 C37 S2 118.2(7) . . ?
C17 C37 C36 108.7(8) . . ?
C38 C19 H19 108.0 . . ?
C38 C19 C7 102.4(11) . . ?
C43 C19 C38 114.6(11) . . ?
C43 C19 H19 108.0 . . ?
C43 C19 C7 115.6(11) . . ?
C7 C19 H19 108.0 . . ?
C24 C5 C46 135.4(13) . . ?
C24 C5 C35 122.9(11) . . ?
C46 C5 C35 101.6(10) . . ?
C31 C21 H21 115.0 . . ?
C35 C21 C31 130.0(14) . . ?
C35 C21 H21 115.0 . . ?
C19 C43 H43A 108.3 . . ?
C19 C43 H43B 108.3 . . ?
C39 C43 C19 115.8(15) . . ?
C39 C43 H43A 108.3 . . ?
C39 C43 H43B 108.3 . . ?
H43A C43 H43B 107.4 . . ?
N5 C11 C44 177.3(17) . . ?
C23 C45 C25 120.0 . . ?
C23 C45 C13 111.2(9) . . ?
C25 C45 C13 128.8(9) . . ?
C45 C23 C34 102.9(9) . . ?
C45 C23 C47 120.0 . . ?
C47 C23 C34 137.0(9) . . ?
C23 C47 H47 120.0 . . ?
C23 C47 C3 120.0 . . ?
C3 C47 H47 120.0 . . ?
C47 C3 Cl4 116.7(6) . . ?
C49 C3 Cl4 123.3(6) . . ?
C49 C3 C47 120.0 . . ?
C3 C49 Cl1 116.9(7) . . ?
C3 C49 C25 120.0 . . ?
C25 C49 Cl1 123.1(7) . . ?
C45 C25 H25 120.0 . . ?
C49 C25 C45 120.0 . . ?
C49 C25 H25 120.0 . . ?
N3 C51 C24 170.0(19) . . ?
C44 C13 C2 115.8(11) . . ?
C44 C13 C45 134.2(11) . . ?
C45 C13 C2 109.9(11) . . ?
C31 C53 C17 109.8(9) . . ?
C31 C53 C41 132.3(11) . . ?
C17 C53 C41 117.7(11) . . ?
C40 C55 C33 121.6(13) . . ?
C40 C55 H55A 106.9 . . ?
C40 C55 H55B 106.9 . . ?
C33 C55 H55A 106.9 . . ?
C33 C55 H55B 106.9 . . ?
H55A C55 H55B 106.7 . . ?
C59 Br2 H59B 30.85(15) . 2_556 ?
C9 C57 H57A 94.7 . . ?
C9 C57 H57B 94.7 . . ?
H57A C57 H57B 103.2 . . ?
C29 C57 C9 165(3) . . ?
C29 C57 H57A 94.7 . . ?
C29 C57 H57B 94.7 . . ?
Br2 C59 Br2 150.0(10) . 2_556 ?
Br3 C59 Br3 116.0(10) 2_556 . ?
Br3 C59 H59A 108.3 2_556 . ?
Br3 C59 H59A 108.3 . . ?
Br3 C59 H59B 108.3 . . ?
Br3 C59 H59B 108.3 2_556 . ?
H59A C59 H59B 107.4 . . ?
Br1 C15 Br4 123.9(13) . . ?
Br1 C15 H15A 106.4 . . ?
Br1 C15 H15B 106.4 . . ?
Br4 C15 H15A 106.4 . . ?
Br4 C15 H15B 106.4 . . ?
H15A C15 H15B 106.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S1 C22 C26 C30 -175.4(7) . . . . ?
S1 C22 C26 C60 2.9(13) . . . . ?
S4 N4 C4 C6 0.2(5) . . . . ?
S4 N4 C4 C14 179.8(3) . . . . ?
S4 N6 C6 C4 0.8(5) . . . . ?
S4 N6 C6 C8 -179.6(3) . . . . ?
S5 C16 C22 S1 176.7(4) . . . . ?
S5 C16 C22 C26 -0.8(9) . . . . ?
S5 C30 C61 C2 -2.9(14) . . . . ?
S3 C17 C37 S2 179.0(5) . . . . ?
S3 C17 C37 C36 -0.1(10) . . . . ?
S3 C17 C53 C31 -178.7(9) . . . . ?
S3 C17 C53 C41 -2.9(19) . . . . ?
S2 C31 C21 C35 2(2) . . . . ?
S2 C31 C53 C17 -2.1(14) . . . . ?
S2 C31 C53 C41 -177.1(12) . . . . ?
Cl1 C49 C25 C45 178.9(6) . . . . ?
Cl4 C3 C49 Cl1 1.4(6) . . . . ?
Cl4 C3 C49 C25 -179.7(6) . . . . ?
Cl6 C50 C52 Cl8 -1.2(6) . . . . ?
Cl6 C50 C52 C54 178.6(6) . . . . ?
Cl8 C52 C54 C56 179.8(6) . . . . ?
N1 C1 C16 S5 0.9(15) . . . . ?
N1 C1 C16 C22 177.0(8) . . . . ?
N1 C1 C18 S1 -179.9(5) . . . . ?
N1 C1 C18 C14 2.9(8) . . . . ?
N1 C12 C14 C4 179.9(4) . . . . ?
N1 C12 C14 C18 1.9(5) . . . . ?
N1 C38 C19 C43 -51.7(17) . . . . ?
N1 C38 C19 C7 -177.7(9) . . . . ?
N4 S4 N6 C6 -0.6(5) . . . . ?
N4 C4 C6 N6 -0.6(5) . . . . ?
N4 C4 C6 C8 179.7(5) . . . . ?
N4 C4 C14 C12 -179.6(5) . . . . ?
N4 C4 C14 C18 -2.2(7) . . . . ?
N6 S4 N4 C4 0.2(5) . . . . ?
N6 C6 C8 C10 -179.6(6) . . . . ?
N6 C6 C8 C42 -0.1(7) . . . . ?
N8 C10 C12 N1 -2.2(7) . . . . ?
N8 C10 C12 C14 177.6(6) . . . . ?
N8 C28 C40 C9 -173.2(12) . . . . ?
N8 C28 C40 C55 38.5(19) . . . . ?
N8 C36 C42 S3 179.0(5) . . . . ?
N8 C36 C42 C8 1.1(9) . . . . ?
N8 C36 C37 S2 1.1(16) . . . . ?
N8 C36 C37 C17 180.0(9) . . . . ?
O1 C32 C56 C46 -176.5(7) . . . . ?
O1 C32 C56 C54 2.1(12) . . . . ?
O1 C32 C35 C5 178.3(10) . . . . ?
O1 C32 C35 C21 -10(2) . . . . ?
C1 N1 C12 C10 179.6(4) . . . . ?
C1 N1 C12 C14 -0.2(6) . . . . ?
C1 N1 C38 C19 94.3(10) . . . . ?
C1 C16 C22 S1 -0.3(9) . . . . ?
C1 C16 C22 C26 -177.7(7) . . . . ?
C4 C6 C8 C10 0.0 . . . . ?
C4 C6 C8 C42 179.5(6) . . . . ?
C4 C14 C18 S1 3.2(10) . . . . ?
C4 C14 C18 C1 179.3(4) . . . . ?
C6 C4 C14 C12 0.0 . . . . ?
C6 C4 C14 C18 177.4(6) . . . . ?
C6 C8 C10 N8 -178.2(4) . . . . ?
C6 C8 C10 C12 0.0 . . . . ?
C6 C8 C42 S3 1.3(12) . . . . ?
C6 C8 C42 C36 178.4(5) . . . . ?
C8 C10 C12 N1 -179.8(6) . . . . ?
C8 C10 C12 C14 0.0 . . . . ?
C10 N8 C28 C40 -91.8(12) . . . . ?
C10 N8 C36 C42 0.3(9) . . . . ?
C10 N8 C36 C37 -178.5(9) . . . . ?
C10 C8 C42 S3 -179.1(7) . . . . ?
C10 C8 C42 C36 -2.1(7) . . . . ?
C10 C12 C14 C4 0.0 . . . . ?
C10 C12 C14 C18 -177.9(4) . . . . ?
C12 N1 C1 C16 -176.2(8) . . . . ?
C12 N1 C1 C18 -1.7(8) . . . . ?
C12 N1 C38 C19 -79.9(12) . . . . ?
C12 C14 C18 S1 -179.2(6) . . . . ?
C12 C14 C18 C1 -3.1(6) . . . . ?
C14 C4 C6 N6 179.7(5) . . . . ?
C14 C4 C6 C8 0.0 . . . . ?
C16 S5 C30 C26 0.8(7) . . . . ?
C16 S5 C30 C61 -178.5(8) . . . . ?
C16 C1 C18 S1 -3.9(8) . . . . ?
C16 C1 C18 C14 178.9(6) . . . . ?
C16 C22 C26 C30 1.3(10) . . . . ?
C16 C22 C26 C60 179.6(8) . . . . ?
C18 S1 C22 C16 -1.5(6) . . . . ?
C18 S1 C22 C26 175.1(8) . . . . ?
C18 C1 C16 S5 -173.5(6) . . . . ?
C18 C1 C16 C22 2.6(9) . . . . ?
C20 C24 C5 C46 -178.5(12) . . . . ?
C20 C24 C5 C35 0(2) . . . . ?
C20 C24 C51 N3 -167(11) . . . . ?
C22 S1 C18 C1 3.1(6) . . . . ?
C22 S1 C18 C14 179.1(7) . . . . ?
C22 C26 C30 S5 -1.4(10) . . . . ?
C22 C26 C30 C61 178.0(7) . . . . ?
C22 C26 C60 C27 18(3) . . . . ?
C26 C30 C61 C2 177.8(9) . . . . ?
C28 N8 C10 C8 174.4(7) . . . . ?
C28 N8 C10 C12 -3.4(11) . . . . ?
C28 N8 C36 C42 -176.4(7) . . . . ?
C28 N8 C36 C37 4.8(14) . . . . ?
C28 C40 C9 C57 49(3) . . . . ?
C28 C40 C55 C33 -146.9(15) . . . . ?
C30 S5 C16 C1 175.9(9) . . . . ?
C30 S5 C16 C22 0.0(6) . . . . ?
C30 C26 C60 C27 -164(2) . . . . ?
C30 C61 C2 C34 5.0(17) . . . . ?
C30 C61 C2 C13 -176.7(9) . . . . ?
C32 C35 C5 C24 177.5(11) . . . . ?
C32 C35 C5 C46 -3.3(12) . . . . ?
C32 C35 C21 C31 9(2) . . . . ?
C34 C2 C13 C44 178.0(9) . . . . ?
C34 C2 C13 C45 0.5(10) . . . . ?
C34 C23 C47 C3 -177.9(10) . . . . ?
C36 N8 C10 C8 -1.5(6) . . . . ?
C36 N8 C10 C12 -179.4(5) . . . . ?
C36 N8 C28 C40 83.7(12) . . . . ?
C38 N1 C1 C16 7.9(13) . . . . ?
C38 N1 C1 C18 -177.5(7) . . . . ?
C38 N1 C12 C10 -5.8(12) . . . . ?
C38 N1 C12 C14 174.4(9) . . . . ?
C38 C19 C43 C39 172.0(14) . . . . ?
O2 C34 C2 C61 -2(2) . . . . ?
O2 C34 C2 C13 179.4(13) . . . . ?
O2 C34 C23 C45 -179.1(9) . . . . ?
O2 C34 C23 C47 -0.9(16) . . . . ?
C40 C9 C57 C29 173(8) . . . . ?
C42 S3 C17 C37 -0.8(8) . . . . ?
C42 S3 C17 C53 -179.8(12) . . . . ?
C42 C8 C10 N8 2.2(5) . . . . ?
C42 C8 C10 C12 -179.6(5) . . . . ?
C42 C36 C37 S2 -177.6(7) . . . . ?
C42 C36 C37 C17 1.2(10) . . . . ?
C46 C48 C50 Cl6 -178.7(6) . . . . ?
C46 C48 C50 C52 0.0 . . . . ?
C48 C46 C56 C32 178.8(7) . . . . ?
C48 C46 C56 C54 0.0 . . . . ?
C48 C46 C5 C24 0.6(19) . . . . ?
C48 C46 C5 C35 -178.5(6) . . . . ?
C48 C50 C52 Cl8 -179.8(7) . . . . ?
C48 C50 C52 C54 0.0 . . . . ?
C50 C52 C54 C56 0.0 . . . . ?
C52 C54 C56 C32 -178.6(8) . . . . ?
C52 C54 C56 C46 0.0 . . . . ?
C56 C32 C35 C5 1.4(12) . . . . ?
C56 C32 C35 C21 173.3(11) . . . . ?
C56 C46 C48 C50 0.0 . . . . ?
C56 C46 C5 C24 -177.0(13) . . . . ?
C56 C46 C5 C35 3.9(10) . . . . ?
C58 C44 C13 C2 -6.7(18) . . . . ?
C58 C44 C13 C45 170.1(12) . . . . ?
C60 C26 C30 S5 -179.4(8) . . . . ?
C60 C26 C30 C61 -0.1(14) . . . . ?
C61 C2 C13 C44 -0.5(15) . . . . ?
C61 C2 C13 C45 -178.1(9) . . . . ?
C31 S2 C37 C36 179.3(9) . . . . ?
C31 S2 C37 C17 0.5(8) . . . . ?
C2 C34 C23 C45 1.3(10) . . . . ?
C2 C34 C23 C47 179.5(7) . . . . ?
C17 S3 C42 C8 178.5(9) . . . . ?
C17 S3 C42 C36 1.6(7) . . . . ?
C35 C32 C56 C46 1.0(9) . . . . ?
C35 C32 C56 C54 179.7(7) . . . . ?
C9 C40 C55 C33 66(2) . . . . ?
C37 S2 C31 C21 177.7(11) . . . . ?
C37 S2 C31 C53 0.9(10) . . . . ?
C37 C36 C42 S3 -1.9(9) . . . . ?
C37 C36 C42 C8 -179.8(6) . . . . ?
C37 C17 C53 C31 2.3(14) . . . . ?
C37 C17 C53 C41 178.1(11) . . . . ?
C5 C24 C51 N3 15(12) . . . . ?
C5 C46 C48 C50 -177.4(9) . . . . ?
C5 C46 C56 C32 -3.4(8) . . . . ?
C5 C46 C56 C54 177.8(8) . . . . ?
C5 C35 C21 C31 179.8(10) . . . . ?
C21 C31 C53 C17 -179.4(9) . . . . ?
C21 C31 C53 C41 6(2) . . . . ?
C21 C35 C5 C24 6(2) . . . . ?
C21 C35 C5 C46 -175.0(12) . . . . ?
C11 C44 C13 C2 176.5(8) . . . . ?
C11 C44 C13 C45 -6.7(17) . . . . ?
C45 C23 C47 C3 0.0 . . . . ?
C23 C34 C2 C61 177.5(8) . . . . ?
C23 C34 C2 C13 -1.1(11) . . . . ?
C23 C45 C25 C49 0.0 . . . . ?
C23 C45 C13 C44 -176.6(10) . . . . ?
C23 C45 C13 C2 0.3(9) . . . . ?
C23 C47 C3 Cl4 179.7(6) . . . . ?
C23 C47 C3 C49 0.0 . . . . ?
C47 C3 C49 Cl1 -179.0(6) . . . . ?
C47 C3 C49 C25 0.0 . . . . ?
C3 C49 C25 C45 0.0 . . . . ?
C25 C45 C23 C34 178.5(7) . . . . ?
C25 C45 C23 C47 0.0 . . . . ?
C25 C45 C13 C44 3.9(16) . . . . ?
C25 C45 C13 C2 -179.1(6) . . . . ?
C51 C24 C5 C46 -1(2) . . . . ?
C51 C24 C5 C35 177.8(12) . . . . ?
C13 C45 C23 C34 -1.0(7) . . . . ?
C13 C45 C23 C47 -179.5(7) . . . . ?
C13 C45 C25 C49 179.4(9) . . . . ?
C53 C31 C21 C35 179.2(13) . . . . ?
C53 C17 C37 S2 -1.8(11) . . . . ?
C53 C17 C37 C36 179.2(8) . . . . ?
C55 C40 C9 C57 -162.1(19) . . . . ?
C7 C19 C43 C39 -69(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 0.365 -0.012 -0.666 7747.6 2795.2 ?
2 0.032 0.368 0.612 16.9 1.2 ?
3 -0.032 0.368 0.888 16.9 1.1 ?
4 0.032 0.632 0.112 16.9 0.8 ?
5 -0.032 0.632 0.388 16.9 0.7 ?
6 0.468 0.132 0.388 16.9 0.7 ?
7 0.468 0.868 0.888 16.9 1.1 ?
8 0.532 0.132 0.112 16.9 0.8 ?
9 0.532 0.868 0.612 16.9 1.2 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_platon_squeeze_special_details  ?
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_PLAT057_c94_sq              
;
PROBLEM: Correction for Absorption Required   RT(exp) ...       1.29 Do !  
RESPONSE: 1
;
_vrf_PLAT082_c94_sq              
;
PROBLEM: High R1 Value ..................................       0.19 Report
RESPONSE: This is owing to the poor diffraction quality of the sample.
;
_vrf_PLAT084_c94_sq              
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.42 Report
RESPONSE: This is owing to the poor diffraction quality of the sample.
;
_vrf_PLAT230_c94_sq              
;
PROBLEM: Hirshfeld Test Diff for    S4       --N6       .        7.8 s.u.  
RESPONSE: The carbon atoms on the alkyl chains showed disorder 
that could not be adequately modeled.
;
_vrf_PLAT234_c94_sq              
;
PROBLEM: Large Hirshfeld Difference C9       --C57      .       0.30 Ang.  
RESPONSE: The carbon atoms on the alkyl chains showed disorder
that could not be adequately modeled.
;
_vrf_PLAT241_c94_sq              
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of        C48 Check 
RESPONSE: The carbon atoms on the alkyl chains showed disorder
that could not be adequately modeled.
;
_vrf_PLAT242_c94_sq              
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of        C24 Check 
RESPONSE: The carbon atoms on the alkyl chains showed disorder
that could not be adequately modeled.
;
_vrf_PLAT315_c94_sq              
;
PROBLEM: Singly Bonded Carbon Detected (H-atoms Missing).         C7 Check 
RESPONSE: The carbon atoms on the Alkyl chains showed disorder
that could not be adequately modeled 
and adding hydrogens proved to be futile.
;
_vrf_PLAT341_c94_sq              
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01521 Ang.  
RESPONSE: This is owing to the poor diffraction quality of the sample.
;
_vrf_PLAT369_c94_sq              
;
PROBLEM: Long   C(sp2)-C(sp2) Bond  C5       - C35      .       1.57 Ang.  
RESPONSE: The carbon atoms on the Alkyl chains showed disorder
that could not be adequately modeled.
;
_vrf_PLAT410_c94_sq              
;
PROBLEM: Short Intra H...H Contact  H28B     ..H38B     .       1.83 Ang.  
RESPONSE: These hydrogen positions were placed in idealized positions 
on the alkyl chains that show disordered that modeling 
did not help and should be considered with great care.
;
# end Validation Reply Form
