# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry A.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_wang3
_database_code_depnum_ccdc_archive 'CCDC 2004058'
loop_
_audit_author_name
_audit_author_address
BDTEH
;BIT 
China
;
_audit_update_record             
;
2020-05-15 deposited with the CCDC.	2021-06-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C119 H114 Cl7 N4 O2 S6'
_chemical_formula_weight         2072.65

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.9260(6)
_cell_length_b                   20.4965(8)
_cell_length_c                   21.8458(5)
_cell_angle_alpha                95.706(2)
_cell_angle_beta                 93.685(2)
_cell_angle_gamma                108.330(4)
_cell_volume                     5859.6(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    5352
_cell_measurement_theta_min      2.42
_cell_measurement_theta_max      27.56

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.175
_exptl_crystal_F_000             2174
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_exptl_absorpt_coefficient_mu    0.325
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.698
_exptl_absorpt_correction_T_max  0.966
_exptl_absorpt_process_details   '(SADABS; Bruker, 2007)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'hybrid pixel array detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            90398
_diffrn_reflns_av_unetI/netI     0.0850
_diffrn_reflns_av_R_equivalents  0.0634
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         2.200
_diffrn_reflns_theta_max         30.777
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.840
_diffrn_measured_fraction_theta_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.840
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.840
_diffrn_reflns_point_group_measured_fraction_full 0.986
_reflns_number_total             30770
_reflns_number_gt                12168
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrystalClear (Rigaku Corp., 2000)'
_computing_cell_refinement       'CrystalClear (Rigaku Corp., 2000)'
_computing_data_reduction        'CrystalClear (Rigaku Corp., 2000)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ORTEP-3
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         30770
_refine_ls_number_parameters     1062
_refine_ls_number_restraints     165
_refine_ls_R_factor_all          0.2312
_refine_ls_R_factor_gt           0.1482
_refine_ls_wR_factor_ref         0.4161
_refine_ls_wR_factor_gt          0.3758
_refine_ls_goodness_of_fit_ref   1.178
_refine_ls_restrained_S_all      1.184
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
Cl1 Cl 0.4169(2) 0.62019(12) 0.30382(7) 0.1463(9) Uani 1 1 d . . . . .
S1 S 0.47391(10) 0.53502(7) 0.71316(5) 0.0708(4) Uani 1 1 d . . . . .
O1 O 0.5021(2) 0.59954(18) 0.61142(13) 0.0705(8) Uani 1 1 d . . . . .
N1 N 0.2371(4) 0.3788(3) 0.3453(2) 0.1055(17) Uani 1 1 d . . . . .
C1 C 0.4537(4) 0.5648(3) 0.5639(2) 0.0674(13) Uani 1 1 d . . . . .
Cl2 Cl 0.55618(15) 0.74119(10) 0.40102(7) 0.1093(5) Uani 1 1 d . . . . .
S2 S 0.57170(11) 0.57722(7) 0.88779(5) 0.0800(4) Uani 1 1 d . . . . .
O2 O 0.1426(3) 0.5482(2) 0.4319(2) 0.0926(12) Uani 1 1 d . . . . .
N2 N 0.2214(5) 0.3025(4) 0.5204(3) 0.1046(17) Uani 1 1 d . . . . .
C2 C 0.4532(4) 0.5881(3) 0.5024(2) 0.0687(13) Uani 1 1 d . . . . .
Cl3 Cl -0.08899(14) 0.27801(11) 0.32470(9) 0.1305(7) Uani 1 1 d . . . . .
S3 S 0.37953(12) 0.29370(7) 0.98277(6) 0.0859(4) Uani 1 1 d . . . . .
N3 N 0.0052(8) 0.3272(4) 0.6554(4) 0.171(3) Uani 1 1 d . . . . .
C3 C 0.5047(4) 0.6525(3) 0.4848(2) 0.0739(14) Uani 1 1 d . . . . .
H3 H 0.546199 0.689060 0.514595 0.089 Uiso 1 1 calc R U . . .
Cl4 Cl -0.10767(11) 0.20623(9) 0.44708(9) 0.1127(6) Uani 1 1 d . . . . .
S4 S 0.25742(9) 0.67769(7) 0.48308(6) 0.0779(4) Uani 1 1 d . . . . .
N4 N 0.1768(6) 0.5375(3) 0.7139(3) 0.140(2) Uani 1 1 d . . . . .
C4 C 0.4943(5) 0.6621(3) 0.4234(2) 0.0847(16) Uani 1 1 d . . . . .
Cl5 Cl 0.3329(6) 0.7217(3) 0.76957(19) 0.284(3) Uani 1 1 d D U . . .
S5 S 0.35670(10) 0.85990(7) 0.43185(6) 0.0815(4) Uani 1 1 d . . . . .
C5 C 0.4311(5) 0.6081(4) 0.3813(2) 0.0933(18) Uani 1 1 d . . . . .
Cl6 Cl 0.3768(5) 0.6627(3) 0.8797(3) 0.306(3) Uani 1 1 d D U . . .
S6 S 0.44300(14) 0.95270(10) 0.31488(8) 0.1081(6) Uani 1 1 d . . . . .
C6 C 0.3781(5) 0.5435(4) 0.3976(2) 0.0869(17) Uani 1 1 d . . . . .
H6 H 0.335338 0.507455 0.367721 0.104 Uiso 1 1 calc R U . . .
Cl7 Cl 0.2004(6) 0.6810(4) 0.8546(4) 0.338(3) Uani 1 1 d D U . . .
C7 C 0.3903(4) 0.5339(3) 0.4589(2) 0.0683(13) Uani 1 1 d . . . . .
C8 C 0.3489(4) 0.4727(3) 0.4908(2) 0.0709(14) Uani 1 1 d . . . . .
C9 C 0.2903(4) 0.4084(3) 0.4624(2) 0.0709(13) Uani 1 1 d . . . . .
C101 C 0.3031(9) 0.6607(5) 0.8199(4) 0.177(4) Uani 1 1 d D U . . .
H101 H 0.278098 0.613026 0.796535 0.212 Uiso 1 1 calc R U . . .
C10 C 0.2547(5) 0.3498(4) 0.4943(3) 0.0821(17) Uani 1 1 d . . . . .
C11 C 0.2634(4) 0.3935(3) 0.3969(3) 0.0839(16) Uani 1 1 d . . . . .
C12 C 0.3849(3) 0.4940(3) 0.5570(2) 0.0618(11) Uani 1 1 d . . . . .
C13 C 0.3550(4) 0.4544(3) 0.6045(2) 0.0709(14) Uani 1 1 d . . . . .
H13 H 0.307704 0.409835 0.590275 0.085 Uiso 1 1 calc R U . . .
C14 C 0.3788(4) 0.4651(3) 0.6687(2) 0.0686(12) Uani 1 1 d . . . . .
C15 C 0.3279(4) 0.4183(3) 0.7065(2) 0.0721(13) Uani 1 1 d . . . . .
H15 H 0.274010 0.377093 0.690969 0.087 Uiso 1 1 calc R U . . .
C16 C 0.3613(4) 0.4360(2) 0.7683(2) 0.0720(13) Uani 1 1 d . . . . .
C17 C 0.4421(4) 0.4971(3) 0.7789(2) 0.0729(13) Uani 1 1 d . . . . .
C18 C 0.4760(4) 0.5115(3) 0.8433(2) 0.0734(13) Uani 1 1 d . . . . .
C19 C 0.4193(4) 0.4603(3) 0.8735(2) 0.0732(13) Uani 1 1 d . . . . .
C20 C 0.3343(4) 0.4078(2) 0.8293(2) 0.0694(12) Uani 1 1 d . . . . .
C21 C 0.3404(5) 0.3338(3) 0.8262(2) 0.0764(14) Uani 1 1 d . . . . .
C22 C 0.4274(5) 0.3235(3) 0.8128(3) 0.1012(18) Uani 1 1 d . . . . .
H22 H 0.484862 0.362236 0.808659 0.121 Uiso 1 1 calc R U . . .
C23 C 0.4358(7) 0.2568(4) 0.8046(4) 0.127(3) Uani 1 1 d . . . . .
H23 H 0.498640 0.251233 0.795279 0.153 Uiso 1 1 calc R U . . .
C24 C 0.3561(7) 0.2005(3) 0.8098(4) 0.113(2) Uani 1 1 d D . . . .
C25 C 0.2670(6) 0.2113(3) 0.8288(3) 0.0979(19) Uani 1 1 d . . . . .
H25 H 0.212032 0.172705 0.836519 0.117 Uiso 1 1 calc R U . . .
C26 C 0.2578(5) 0.2763(3) 0.8363(2) 0.0844(15) Uani 1 1 d . . . . .
H26 H 0.196475 0.282568 0.848211 0.101 Uiso 1 1 calc R U . . .
C27 C 0.3625(9) 0.1272(5) 0.7982(5) 0.1778(18) Uani 1 1 d D . . . .
H27A H 0.434475 0.130241 0.795841 0.213 Uiso 1 1 calc R U . . .
H27B H 0.338331 0.102190 0.833639 0.213 Uiso 1 1 calc R U . . .
C28 C 0.3006(9) 0.0861(5) 0.7395(4) 0.1778(18) Uani 1 1 d D . . . .
H28A H 0.309180 0.039725 0.735171 0.213 Uiso 1 1 calc R U . . .
H28B H 0.227964 0.079269 0.743997 0.213 Uiso 1 1 calc R U . . .
C29 C 0.3259(9) 0.1169(5) 0.6822(4) 0.1778(18) Uani 1 1 d D . . . .
H29A H 0.396498 0.119672 0.674965 0.213 Uiso 1 1 calc R U . . .
H29B H 0.322535 0.164609 0.687039 0.213 Uiso 1 1 calc R U . . .
C30 C 0.2530(8) 0.0744(6) 0.6255(4) 0.1778(18) Uani 1 1 d D . . . .
H30A H 0.190878 0.044626 0.640822 0.213 Uiso 1 1 calc R U . . .
H30B H 0.232640 0.107254 0.601489 0.213 Uiso 1 1 calc R U . . .
C31 C 0.2873(8) 0.0334(6) 0.5859(5) 0.1778(18) Uani 1 1 d D . . . .
H31A H 0.315702 0.004913 0.611053 0.213 Uiso 1 1 calc R U . . .
H31B H 0.344779 0.064212 0.567253 0.213 Uiso 1 1 calc R U . . .
C32 C 0.2163(8) -0.0152(6) 0.5335(5) 0.1778(18) Uani 1 1 d D . . . .
H32A H 0.192388 -0.062081 0.545441 0.267 Uiso 1 1 calc R U . . .
H32B H 0.252485 -0.015689 0.496561 0.267 Uiso 1 1 calc R U . . .
H32C H 0.157935 0.000577 0.524664 0.267 Uiso 1 1 calc R U . . .
C33 C 0.2288(4) 0.4168(3) 0.8398(2) 0.0780(14) Uani 1 1 d . . . . .
C34 C 0.1438(4) 0.3778(3) 0.8017(3) 0.0831(15) Uani 1 1 d . . . . .
H34 H 0.148102 0.342494 0.771476 0.100 Uiso 1 1 calc R U . . .
C35 C 0.0512(5) 0.3894(4) 0.8069(4) 0.114(2) Uani 1 1 d . . . . .
H35 H -0.007259 0.360898 0.780868 0.137 Uiso 1 1 calc R U . . .
C36 C 0.0428(6) 0.4413(5) 0.8490(5) 0.135(3) Uani 1 1 d D . . . .
C37 C 0.1301(6) 0.4819(4) 0.8856(4) 0.130(3) Uani 1 1 d . . . . .
H37 H 0.127125 0.519076 0.914173 0.156 Uiso 1 1 calc R U . . .
C38 C 0.2204(5) 0.4697(3) 0.8815(3) 0.106(2) Uani 1 1 d . . . . .
H38 H 0.278642 0.498035 0.907739 0.127 Uiso 1 1 calc R U . . .
C39 C -0.0551(13) 0.4613(13) 0.8451(9) 0.290(4) Uani 1 1 d D . . . .
H39A H -0.054699 0.493484 0.882090 0.348 Uiso 1 1 calc R U . . .
H39B H -0.115294 0.419385 0.843579 0.348 Uiso 1 1 calc R U . . .
C40 C -0.0608(14) 0.4964(12) 0.7863(9) 0.290(4) Uani 1 1 d D . . . .
H40A H -0.012953 0.544410 0.794078 0.348 Uiso 1 1 calc R U . . .
H40B H -0.036833 0.471559 0.752460 0.348 Uiso 1 1 calc R U . . .
C41 C -0.1615(13) 0.4992(9) 0.7647(8) 0.290(4) Uani 1 1 d D . . . .
H41A H -0.213440 0.454905 0.769928 0.348 Uiso 1 1 calc R U . . .
H41B H -0.163449 0.503698 0.719954 0.348 Uiso 1 1 calc R U . . .
C42 C -0.1890(12) 0.5577(9) 0.7978(10) 0.290(4) Uani 1 1 d D . . . .
H42A H -0.212386 0.545173 0.838175 0.348 Uiso 1 1 calc R U . . .
H42B H -0.245573 0.565545 0.773044 0.348 Uiso 1 1 calc R U . . .
C43 C -0.0969(13) 0.6250(9) 0.8082(10) 0.290(4) Uani 1 1 d D . . . .
H43A H -0.067171 0.635643 0.768991 0.348 Uiso 1 1 calc R U . . .
H43B H -0.043734 0.621023 0.838576 0.348 Uiso 1 1 calc R U . . .
C44 C -0.1421(14) 0.6828(10) 0.8339(10) 0.290(4) Uani 1 1 d D . . . .
H44A H -0.094734 0.728588 0.829817 0.435 Uiso 1 1 calc R U . . .
H44B H -0.152301 0.679338 0.877631 0.435 Uiso 1 1 calc R U . . .
H44C H -0.207444 0.676200 0.810320 0.435 Uiso 1 1 calc R U . . .
C45 C 0.4515(4) 0.4722(2) 0.9388(2) 0.0686(12) Uani 1 1 d . . . . .
C46 C 0.5347(4) 0.5371(2) 0.9528(2) 0.0734(13) Uani 1 1 d . . . . .
C47 C 0.4180(4) 0.4356(3) 0.9884(2) 0.0700(12) Uani 1 1 d . . . . .
C48 C 0.3385(4) 0.3653(2) 0.9824(2) 0.0751(14) Uani 1 1 d . . . . .
C49 C 0.2394(5) 0.3481(3) 0.9845(2) 0.0895(16) Uani 1 1 d . . . . .
H49 H 0.202972 0.380217 0.983534 0.107 Uiso 1 1 calc R U . . .
C50 C 0.1923(5) 0.2755(3) 0.9884(3) 0.0963(17) Uani 1 1 d . . . . .
H50 H 0.121895 0.255207 0.992284 0.116 Uiso 1 1 calc R U . . .
C51 C 0.2580(6) 0.2390(3) 0.9861(3) 0.0996(19) Uani 1 1 d D . . . .
C52 C 0.2419(11) 0.1621(5) 0.9864(5) 0.2032(19) Uani 1 1 d D . . . .
H52A H 0.271711 0.145683 0.950433 0.244 Uiso 1 1 calc R U . . .
H52B H 0.167935 0.136839 0.981004 0.244 Uiso 1 1 calc R U . . .
C53 C 0.2882(10) 0.1433(5) 1.0453(5) 0.2032(19) Uani 1 1 d D . . . .
C54 C 0.2775(10) 0.0654(5) 1.0385(7) 0.2032(19) Uani 1 1 d D . . . .
H54A H 0.321387 0.056232 1.007090 0.244 Uiso 1 1 calc R U . . .
H54B H 0.301912 0.054045 1.078332 0.244 Uiso 1 1 calc R U . . .
C55 C 0.1681(10) 0.0181(5) 1.0195(7) 0.2032(19) Uani 1 1 d D . . . .
H55A H 0.142875 0.029918 0.980078 0.244 Uiso 1 1 calc R U . . .
H55B H 0.124301 0.026069 1.051397 0.244 Uiso 1 1 calc R U . . .
C56 C 0.1606(10) -0.0595(5) 1.0115(7) 0.2032(19) Uani 1 1 d D . . . .
H56A H 0.208650 -0.066218 0.981872 0.244 Uiso 1 1 calc R U . . .
H56B H 0.182474 -0.071419 1.051709 0.244 Uiso 1 1 calc R U . . .
C57 C 0.0558(10) -0.1093(6) 0.9888(7) 0.2032(19) Uani 1 1 d D . . . .
H57A H 0.061815 -0.146815 0.959340 0.305 Uiso 1 1 calc R U . . .
H57B H 0.015611 -0.084604 0.968347 0.305 Uiso 1 1 calc R U . . .
H57C H 0.022054 -0.128810 1.023960 0.305 Uiso 1 1 calc R U . . .
C58 C 0.2554(11) 0.1693(7) 1.1039(5) 0.2032(19) Uani 1 1 d D . . . .
H58A H 0.180991 0.147324 1.103377 0.244 Uiso 1 1 calc R U . . .
H58B H 0.269095 0.219830 1.105211 0.244 Uiso 1 1 calc R U . . .
C59 C 0.3081(11) 0.1555(7) 1.1643(5) 0.2032(19) Uani 1 1 d D . . . .
H59A H 0.284594 0.105729 1.167618 0.305 Uiso 1 1 calc R U . . .
H59B H 0.290848 0.180616 1.200209 0.305 Uiso 1 1 calc R U . . .
H59C H 0.381983 0.171465 1.162937 0.305 Uiso 1 1 calc R U . . .
C60 C 0.1222(4) 0.5078(4) 0.4689(3) 0.0812(16) Uani 1 1 d . . . . .
C61 C 0.0583(3) 0.4328(3) 0.4548(3) 0.0857(18) Uani 1 1 d . . . . .
C62 C 0.0184(4) 0.3958(3) 0.3970(3) 0.0935(18) Uani 1 1 d . . . . .
H62 H 0.028265 0.417402 0.360369 0.112 Uiso 1 1 calc R U . . .
C63 C -0.0365(4) 0.3263(4) 0.3951(4) 0.100(2) Uani 1 1 d . . . . .
C64 C -0.0446(4) 0.2948(4) 0.4492(4) 0.100(2) Uani 1 1 d . . . . .
C65 C -0.0050(4) 0.3312(3) 0.5060(3) 0.0938(18) Uani 1 1 d . . . . .
H65 H -0.013561 0.309541 0.542705 0.113 Uiso 1 1 calc R U . . .
C66 C 0.0498(4) 0.4033(3) 0.5078(3) 0.0846(17) Uani 1 1 d . . . . .
C67 C 0.1001(4) 0.4547(3) 0.5614(3) 0.0848(17) Uani 1 1 d . . . . .
C68 C 0.0985(5) 0.4443(3) 0.6193(3) 0.0939(18) Uani 1 1 d . . . . .
C69 C 0.0429(7) 0.3810(5) 0.6401(4) 0.128(3) Uani 1 1 d . . . . .
C70 C 0.1427(6) 0.4980(4) 0.6729(3) 0.109(2) Uani 1 1 d . . . . .
C71 C 0.1491(4) 0.5200(3) 0.5355(3) 0.0828(16) Uani 1 1 d . . . . .
C72 C 0.2195(3) 0.5790(3) 0.5684(3) 0.0791(15) Uani 1 1 d . . . . .
H72 H 0.236131 0.573613 0.610032 0.095 Uiso 1 1 calc R U . . .
C73 C 0.2708(4) 0.6442(3) 0.5528(2) 0.0789(15) Uani 1 1 d . . . . .
C74 C 0.3452(3) 0.6944(3) 0.5957(2) 0.0719(14) Uani 1 1 d . . . . .
H74 H 0.365889 0.685483 0.635461 0.086 Uiso 1 1 calc R U . . .
C75 C 0.3841(4) 0.7566(3) 0.5739(2) 0.0698(13) Uani 1 1 d . . . . .
C76 C 0.3430(3) 0.7551(3) 0.5136(2) 0.0723(13) Uani 1 1 d . . . . .
C77 C 0.3789(4) 0.8233(3) 0.4952(2) 0.0770(15) Uani 1 1 d . . . . .
C78 C 0.4466(4) 0.8680(3) 0.5429(2) 0.0760(14) Uani 1 1 d . . . . .
C79 C 0.4622(3) 0.8279(3) 0.5970(2) 0.0723(13) Uani 1 1 d . . . . .
C80 C 0.5689(4) 0.8193(3) 0.5990(3) 0.0815(16) Uani 1 1 d . . . . .
C81 C 0.6387(4) 0.8467(3) 0.5592(3) 0.0829(15) Uani 1 1 d . . . . .
H81 H 0.620451 0.870499 0.527633 0.100 Uiso 1 1 calc R U . . .
C82 C 0.7358(4) 0.8406(4) 0.5639(3) 0.0948(18) Uani 1 1 d . . . . .
H82 H 0.782452 0.861408 0.536005 0.114 Uiso 1 1 calc R U . . .
C83 C 0.7656(4) 0.8054(4) 0.6076(3) 0.097(2) Uani 1 1 d D . . . .
C84 C 0.6936(5) 0.7736(3) 0.6444(3) 0.0979(19) Uani 1 1 d . . . . .
H84 H 0.710724 0.746177 0.673166 0.117 Uiso 1 1 calc R U . . .
C85 C 0.5958(4) 0.7795(3) 0.6418(3) 0.0842(15) Uani 1 1 d . . . . .
H85 H 0.548367 0.756922 0.668560 0.101 Uiso 1 1 calc R U . . .
C86 C 0.8744(6) 0.8037(5) 0.6159(5) 0.1618(15) Uani 1 1 d D . . . .
H86A H 0.876238 0.765841 0.640305 0.194 Uiso 1 1 calc R U . . .
H86B H 0.896440 0.793582 0.574806 0.194 Uiso 1 1 calc R U . . .
C87 C 0.9477(6) 0.8718(5) 0.6483(4) 0.1618(15) Uani 1 1 d D . . . .
H87A H 1.017580 0.869132 0.649517 0.194 Uiso 1 1 calc R U . . .
H87B H 0.945217 0.909289 0.623650 0.194 Uiso 1 1 calc R U . . .
C88 C 0.9271(7) 0.8898(5) 0.7109(4) 0.1618(15) Uani 1 1 d D . . . .
H88A H 0.920469 0.849416 0.733673 0.194 Uiso 1 1 calc R U . . .
H88B H 0.860413 0.897712 0.708830 0.194 Uiso 1 1 calc R U . . .
C89 C 1.0030(7) 0.9513(6) 0.7476(4) 0.1618(15) Uani 1 1 d D . . . .
H89A H 1.012757 0.991153 0.723807 0.194 Uiso 1 1 calc R U . . .
H89B H 1.068679 0.942246 0.752093 0.194 Uiso 1 1 calc R U . . .
C90 C 0.9778(7) 0.9717(6) 0.8106(4) 0.1618(15) Uani 1 1 d D . . . .
H90A H 0.953047 0.930011 0.831851 0.194 Uiso 1 1 calc R U . . .
H90B H 0.922629 0.992416 0.806747 0.194 Uiso 1 1 calc R U . . .
C91 C 1.0700(7) 1.0235(6) 0.8488(4) 0.1618(15) Uani 1 1 d D . . . .
H91A H 1.068546 1.015060 0.892144 0.243 Uiso 1 1 calc R U . . .
H91B H 1.068921 1.070613 0.845529 0.243 Uiso 1 1 calc R U . . .
H91C H 1.132030 1.018257 0.833363 0.243 Uiso 1 1 calc R U . . .
C92 C 0.4356(4) 0.8569(3) 0.6575(2) 0.0770(14) Uani 1 1 d . . . . .
C93 C 0.4998(5) 0.8766(3) 0.7134(3) 0.0925(17) Uani 1 1 d . . . . .
H93 H 0.566425 0.873430 0.714507 0.111 Uiso 1 1 calc R U . . .
C94 C 0.4669(6) 0.9003(3) 0.7659(3) 0.1017(19) Uani 1 1 d . . . . .
H94 H 0.512619 0.914591 0.802587 0.122 Uiso 1 1 calc R U . . .
C95 C 0.3708(6) 0.9045(3) 0.7683(3) 0.0975(18) Uani 1 1 d D . . . .
C96 C 0.3073(5) 0.8856(3) 0.7141(3) 0.0918(16) Uani 1 1 d . . . . .
H96 H 0.240328 0.888200 0.714054 0.110 Uiso 1 1 calc R U . . .
C97 C 0.3391(4) 0.8631(3) 0.6602(2) 0.0780(14) Uani 1 1 d . . . . .
H97 H 0.293732 0.851396 0.623409 0.094 Uiso 1 1 calc R U . . .
C98 C 0.3323(16) 0.9338(8) 0.8243(6) 0.272(5) Uani 1 1 d D . . . .
H98A H 0.288773 0.961556 0.812652 0.326 Uiso 1 1 calc R U . . .
H98B H 0.388945 0.962604 0.854955 0.326 Uiso 1 1 calc R U . . .
C99 C 0.2716(13) 0.8678(9) 0.8481(7) 0.272(5) Uani 1 1 d D . . . .
H99A H 0.248884 0.827479 0.815416 0.326 Uiso 1 1 calc R U . . .
H99B H 0.212981 0.872732 0.869095 0.326 Uiso 1 1 calc R U . . .
C100 C 0.3606(15) 0.8652(9) 0.8943(6) 0.272(5) Uani 1 1 d D . . . .
H10A H 0.398423 0.912162 0.914165 0.408 Uiso 1 1 calc R U . . .
H10B H 0.406305 0.846034 0.871851 0.408 Uiso 1 1 calc R U . . .
H10C H 0.332703 0.835837 0.925950 0.408 Uiso 1 1 calc R U . . .
C104 C 0.4803(4) 0.9365(3) 0.5290(2) 0.0750(14) Uani 1 1 d . . . . .
C105 C 0.4380(4) 0.9407(3) 0.4669(2) 0.0756(14) Uani 1 1 d . . . . .
C106 C 0.4530(4) 0.9987(3) 0.4399(2) 0.0764(14) Uani 1 1 d . . . . .
C107 C 0.4028(4) 0.9919(3) 0.3754(3) 0.0872(16) Uani 1 1 d . . . . .
C108 C 0.3081(4) 0.9984(3) 0.3560(2) 0.0757(14) Uani 1 1 d . . . . .
H108 H 0.267554 1.015835 0.382230 0.091 Uiso 1 1 calc R U . . .
C109 C 0.2822(5) 0.9755(4) 0.2931(3) 0.112(2) Uani 1 1 d . . . . .
H109 H 0.221513 0.977483 0.272059 0.134 Uiso 1 1 calc R U . . .
C110 C 0.3459(6) 0.9512(4) 0.2644(3) 0.105(2) Uani 1 1 d D . . . .
C111 C 0.3322(8) 0.9147(5) 0.2012(4) 0.175(2) Uani 1 1 d D . . . .
H11A H 0.383866 0.890911 0.198573 0.210 Uiso 1 1 calc R U . A 1
H11B H 0.348338 0.950347 0.172557 0.210 Uiso 1 1 calc R U . A 1
C113 C 0.1989(13) 0.7982(8) 0.2149(11) 0.175(2) Uani 0.484(6) 1 d D . P B 1
H11C H 0.130661 0.765826 0.198992 0.210 Uiso 0.484(6) 1 calc R U P B 1
H11D H 0.196963 0.815256 0.258692 0.210 Uiso 0.484(6) 1 calc R U P B 1
C112 C 0.2277(11) 0.8607(7) 0.1762(8) 0.175(2) Uani 0.484(6) 1 d D . P B 1
C116 C 0.2513(19) 0.7064(13) 0.3134(8) 0.175(2) Uani 0.484(6) 1 d D . P B 1
H11E H 0.192493 0.721705 0.320380 0.262 Uiso 0.484(6) 1 calc R U P B 1
H11F H 0.313091 0.741359 0.334490 0.262 Uiso 0.484(6) 1 calc R U P B 1
H11G H 0.242023 0.662308 0.329885 0.262 Uiso 0.484(6) 1 calc R U P B 1
C115 C 0.2614(19) 0.6968(10) 0.2431(9) 0.175(2) Uani 0.484(6) 1 d D . P B 1
H11H H 0.317493 0.677505 0.237053 0.210 Uiso 0.484(6) 1 calc R U P B 1
H11I H 0.198070 0.661566 0.222887 0.210 Uiso 0.484(6) 1 calc R U P B 1
C114 C 0.2807(16) 0.7593(10) 0.2101(9) 0.175(2) Uani 0.484(6) 1 d D . P B 1
H11J H 0.284225 0.745193 0.165863 0.210 Uiso 0.484(6) 1 calc R U P B 1
H11K H 0.348056 0.792469 0.226742 0.210 Uiso 0.484(6) 1 calc R U P B 1
C118 C 0.0354(13) 0.8272(12) 0.1406(10) 0.175(2) Uani 0.484(6) 1 d D . P B 1
H11L H 0.017655 0.840324 0.100477 0.262 Uiso 0.484(6) 1 calc R U P B 1
H11M H -0.019223 0.825529 0.167118 0.262 Uiso 0.484(6) 1 calc R U P B 1
H11N H 0.044317 0.781558 0.134395 0.262 Uiso 0.484(6) 1 calc R U P B 1
C117 C 0.1350(11) 0.8811(11) 0.1715(11) 0.175(2) Uani 0.484(6) 1 d D . P B 1
H11O H 0.149388 0.921876 0.148576 0.210 Uiso 0.484(6) 1 calc R U P B 1
H11P H 0.122934 0.896465 0.213869 0.210 Uiso 0.484(6) 1 calc R U P B 1
C123 C 0.3379(17) 0.6175(9) 0.0508(9) 0.175(2) Uani 0.516(6) 1 d D . P B 2
H12A H 0.267479 0.591540 0.034582 0.262 Uiso 0.516(6) 1 calc R U P B 2
H12B H 0.353660 0.602068 0.090207 0.262 Uiso 0.516(6) 1 calc R U P B 2
H12C H 0.383959 0.609188 0.021165 0.262 Uiso 0.516(6) 1 calc R U P B 2
C119 C 0.3172(16) 0.8345(6) 0.1936(7) 0.175(2) Uani 0.516(6) 1 d D . P B 2
C120 C 0.3233(17) 0.7988(8) 0.1329(8) 0.175(2) Uani 0.516(6) 1 d D . P B 2
H12D H 0.388231 0.825795 0.118544 0.210 Uiso 0.516(6) 1 calc R U P B 2
H12E H 0.268384 0.803765 0.104535 0.210 Uiso 0.516(6) 1 calc R U P B 2
C121 C 0.3173(17) 0.7224(8) 0.1219(8) 0.175(2) Uani 0.516(6) 1 d D . P B 2
H12F H 0.358700 0.713274 0.156563 0.210 Uiso 0.516(6) 1 calc R U P B 2
H12G H 0.245882 0.693628 0.123920 0.210 Uiso 0.516(6) 1 calc R U P B 2
C122 C 0.3518(17) 0.6974(9) 0.0614(8) 0.175(2) Uani 0.516(6) 1 d D . P B 2
H12H H 0.424609 0.723678 0.060422 0.210 Uiso 0.516(6) 1 calc R U P B 2
H12I H 0.313352 0.708622 0.026574 0.210 Uiso 0.516(6) 1 calc R U P B 2
C125 C 0.2620(17) 0.7356(10) 0.2638(10) 0.175(2) Uani 0.516(6) 1 d D . P B 2
H12J H 0.292757 0.711428 0.233876 0.262 Uiso 0.516(6) 1 calc R U P B 2
H12K H 0.201968 0.702200 0.277025 0.262 Uiso 0.516(6) 1 calc R U P B 2
H12L H 0.311404 0.757618 0.299750 0.262 Uiso 0.516(6) 1 calc R U P B 2
C124 C 0.2287(14) 0.7936(9) 0.2321(11) 0.175(2) Uani 0.516(6) 1 d D . P B 2
H12M H 0.165324 0.771503 0.204201 0.210 Uiso 0.516(6) 1 calc R U P B 2
H12N H 0.215618 0.826407 0.264310 0.210 Uiso 0.516(6) 1 calc R U P B 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
Cl1 C5 1.744(5) . ?
S1 C17 1.717(5) . ?
S1 C14 1.765(5) . ?
O1 C1 1.224(5) . ?
N1 C11 1.144(6) . ?
C1 C12 1.454(7) . ?
C1 C2 1.470(7) . ?
Cl2 C4 1.716(7) . ?
S2 C18 1.726(5) . ?
S2 C46 1.737(5) . ?
O2 C60 1.197(7) . ?
N2 C10 1.158(9) . ?
C2 C3 1.394(8) . ?
C2 C7 1.404(7) . ?
Cl3 C63 1.726(6) . ?
S3 C51 1.721(7) . ?
S3 C48 1.735(5) . ?
N3 C69 1.154(11) . ?
C3 C4 1.380(7) . ?
C3 H3 0.9500 . ?
Cl4 C64 1.745(8) . ?
S4 C76 1.696(5) . ?
S4 C73 1.754(6) . ?
N4 C70 1.113(8) . ?
C4 C5 1.388(9) . ?
Cl5 C101 1.718(10) . ?
S5 C77 1.695(6) . ?
S5 C105 1.752(5) . ?
C5 C6 1.392(9) . ?
Cl6 C101 1.597(9) . ?
S6 C110 1.679(7) . ?
S6 C107 1.695(6) . ?
C6 C7 1.381(7) . ?
C6 H6 0.9500 . ?
Cl7 C101 1.801(12) . ?
C7 C8 1.471(8) . ?
C8 C9 1.372(7) . ?
C8 C12 1.476(6) . ?
C9 C10 1.418(10) . ?
C9 C11 1.431(7) . ?
C101 H101 1.0000 . ?
C12 C13 1.386(7) . ?
C13 C14 1.399(6) . ?
C13 H13 0.9500 . ?
C14 C15 1.383(7) . ?
C15 C16 1.374(6) . ?
C15 H15 0.9500 . ?
C16 C17 1.382(7) . ?
C16 C20 1.528(7) . ?
C17 C18 1.427(6) . ?
C18 C19 1.357(7) . ?
C19 C45 1.440(6) . ?
C19 C20 1.529(6) . ?
C20 C21 1.540(7) . ?
C20 C33 1.565(8) . ?
C21 C22 1.339(8) . ?
C21 C26 1.411(8) . ?
C22 C23 1.403(10) . ?
C22 H22 0.9500 . ?
C23 C24 1.346(11) . ?
C23 H23 0.9500 . ?
C24 C25 1.406(10) . ?
C24 C27 1.530(11) . ?
C25 C26 1.375(8) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C28 1.510(11) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.471(12) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.547(10) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.357(10) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.513(11) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.370(7) . ?
C33 C38 1.384(8) . ?
C34 C35 1.392(9) . ?
C34 H34 0.9500 . ?
C35 C36 1.374(11) . ?
C35 H35 0.9500 . ?
C36 C37 1.384(11) . ?
C36 C39 1.542(13) . ?
C37 C38 1.363(9) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
C39 C40 1.543(15) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 C41 1.470(13) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C42 1.504(14) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C43 1.545(16) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.579(15) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C47 1.401(7) . ?
C45 C46 1.453(6) . ?
C46 C47 1.383(6) 2_667 ?
C47 C48 1.503(7) . ?
C48 C49 1.317(8) . ?
C49 C50 1.439(9) . ?
C49 H49 0.9500 . ?
C50 C51 1.352(9) . ?
C50 H50 0.9500 . ?
C51 C52 1.523(10) . ?
C52 C53 1.539(11) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C58 1.492(13) . ?
C53 C54 1.546(11) . ?
C54 C55 1.530(12) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 C56 1.553(12) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 C57 1.512(12) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 C59 1.561(12) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 C71 1.456(8) . ?
C60 C61 1.505(9) . ?
C61 C66 1.353(9) . ?
C61 C62 1.388(8) . ?
C62 C63 1.384(10) . ?
C62 H62 0.9500 . ?
C63 C64 1.396(10) . ?
C64 C65 1.368(8) . ?
C65 C66 1.430(9) . ?
C65 H65 0.9500 . ?
C66 C67 1.469(7) . ?
C67 C68 1.305(9) . ?
C67 C71 1.484(9) . ?
C68 C69 1.421(12) . ?
C68 C70 1.479(9) . ?
C71 C72 1.388(7) . ?
C72 C73 1.391(8) . ?
C72 H72 0.9500 . ?
C73 C74 1.423(6) . ?
C74 C75 1.367(8) . ?
C74 H74 0.9500 . ?
C75 C76 1.395(7) . ?
C75 C79 1.536(7) . ?
C76 C77 1.437(8) . ?
C77 C78 1.397(6) . ?
C78 C104 1.405(8) . ?
C78 C79 1.547(8) . ?
C79 C92 1.511(7) . ?
C79 C80 1.549(7) . ?
C80 C81 1.370(8) . ?
C80 C85 1.406(8) . ?
C81 C82 1.394(7) . ?
C81 H81 0.9500 . ?
C82 C83 1.371(10) . ?
C82 H82 0.9500 . ?
C83 C84 1.369(10) . ?
C83 C86 1.526(9) . ?
C84 C85 1.403(8) . ?
C84 H84 0.9500 . ?
C85 H85 0.9500 . ?
C86 C87 1.519(10) . ?
C86 H86A 0.9900 . ?
C86 H86B 0.9900 . ?
C87 C88 1.452(10) . ?
C87 H87A 0.9900 . ?
C87 H87B 0.9900 . ?
C88 C89 1.483(10) . ?
C88 H88A 0.9900 . ?
C88 H88B 0.9900 . ?
C89 C90 1.493(10) . ?
C89 H89A 0.9900 . ?
C89 H89B 0.9900 . ?
C90 C91 1.517(10) . ?
C90 H90A 0.9900 . ?
C90 H90B 0.9900 . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C92 C97 1.394(7) . ?
C92 C93 1.410(7) . ?
C93 C94 1.363(9) . ?
C93 H93 0.9500 . ?
C94 C95 1.372(9) . ?
C94 H94 0.9500 . ?
C95 C96 1.375(9) . ?
C95 C98 1.511(12) . ?
C96 C97 1.373(8) . ?
C96 H96 0.9500 . ?
C97 H97 0.9500 . ?
C98 C99 1.516(16) . ?
C98 H98A 0.9900 . ?
C98 H98B 0.9900 . ?
C99 C100 1.565(16) . ?
C99 H99A 0.9900 . ?
C99 H99B 0.9900 . ?
C100 H10A 0.9800 . ?
C100 H10B 0.9800 . ?
C100 H10C 0.9800 . ?
C104 C106 1.431(7) 2_676 ?
C104 C105 1.465(7) . ?
C105 C106 1.343(8) . ?
C106 C107 1.507(7) . ?
C107 C108 1.408(7) . ?
C108 C109 1.394(8) . ?
C108 H108 0.9500 . ?
C109 C110 1.310(10) . ?
C109 H109 0.9500 . ?
C110 C111 1.474(10) . ?
C111 C112 1.551(12) . ?
C111 C119 1.582(12) . ?
C111 H11A 0.9900 . ?
C111 H11B 0.9900 . ?
C113 C112 1.566(16) . ?
C113 C114 1.586(17) . ?
C113 H11C 0.9900 . ?
C113 H11D 0.9900 . ?
C112 C117 1.477(15) . ?
C116 C115 1.550(16) . ?
C116 H11E 0.9800 . ?
C116 H11F 0.9800 . ?
C116 H11G 0.9800 . ?
C115 C114 1.492(15) . ?
C115 H11H 0.9900 . ?
C115 H11I 0.9900 . ?
C114 H11J 0.9900 . ?
C114 H11K 0.9900 . ?
C118 C117 1.539(15) . ?
C118 H11L 0.9800 . ?
C118 H11M 0.9800 . ?
C118 H11N 0.9800 . ?
C117 H11O 0.9900 . ?
C117 H11P 0.9900 . ?
C123 C122 1.579(16) . ?
C123 H12A 0.9800 . ?
C123 H12B 0.9800 . ?
C123 H12C 0.9800 . ?
C119 C120 1.470(14) . ?
C119 C124 1.596(16) . ?
C120 C121 1.536(15) . ?
C120 H12D 0.9900 . ?
C120 H12E 0.9900 . ?
C121 C122 1.530(15) . ?
C121 H12F 0.9900 . ?
C121 H12G 0.9900 . ?
C122 H12H 0.9900 . ?
C122 H12I 0.9900 . ?
C125 C124 1.606(17) . ?
C125 H12J 0.9800 . ?
C125 H12K 0.9800 . ?
C125 H12L 0.9800 . ?
C124 H12M 0.9900 . ?
C124 H12N 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
C17 S1 C14 89.9(2) . . ?
O1 C1 C12 127.4(4) . . ?
O1 C1 C2 126.0(5) . . ?
C12 C1 C2 106.6(4) . . ?
C18 S2 C46 89.0(2) . . ?
C3 C2 C7 121.1(4) . . ?
C3 C2 C1 129.0(4) . . ?
C7 C2 C1 109.9(5) . . ?
C51 S3 C48 92.1(3) . . ?
C4 C3 C2 118.9(5) . . ?
C4 C3 H3 120.6 . . ?
C2 C3 H3 120.6 . . ?
C76 S4 C73 90.1(3) . . ?
C3 C4 C5 119.1(6) . . ?
C3 C4 Cl2 119.6(5) . . ?
C5 C4 Cl2 121.3(4) . . ?
C77 S5 C105 90.2(3) . . ?
C4 C5 C6 123.3(5) . . ?
C4 C5 Cl1 119.3(6) . . ?
C6 C5 Cl1 117.4(5) . . ?
C110 S6 C107 94.5(3) . . ?
C7 C6 C5 117.2(5) . . ?
C7 C6 H6 121.4 . . ?
C5 C6 H6 121.4 . . ?
C6 C7 C2 120.5(6) . . ?
C6 C7 C8 131.1(5) . . ?
C2 C7 C8 108.4(4) . . ?
C9 C8 C7 125.0(4) . . ?
C9 C8 C12 128.1(5) . . ?
C7 C8 C12 106.8(4) . . ?
C8 C9 C10 123.5(4) . . ?
C8 C9 C11 122.9(6) . . ?
C10 C9 C11 113.6(5) . . ?
Cl6 C101 Cl5 122.8(7) . . ?
Cl6 C101 Cl7 101.4(6) . . ?
Cl5 C101 Cl7 100.6(6) . . ?
Cl6 C101 H101 110.2 . . ?
Cl5 C101 H101 110.2 . . ?
Cl7 C101 H101 110.2 . . ?
N2 C10 C9 176.8(6) . . ?
N1 C11 C9 176.1(7) . . ?
C13 C12 C1 126.1(4) . . ?
C13 C12 C8 125.9(5) . . ?
C1 C12 C8 108.0(4) . . ?
C12 C13 C14 134.4(5) . . ?
C12 C13 H13 112.8 . . ?
C14 C13 H13 112.8 . . ?
C15 C14 C13 121.9(5) . . ?
C15 C14 S1 110.2(3) . . ?
C13 C14 S1 127.9(5) . . ?
C16 C15 C14 114.7(5) . . ?
C16 C15 H15 122.7 . . ?
C14 C15 H15 122.7 . . ?
C15 C16 C17 111.6(5) . . ?
C15 C16 C20 138.2(5) . . ?
C17 C16 C20 110.3(4) . . ?
C16 C17 C18 109.1(5) . . ?
C16 C17 S1 113.6(3) . . ?
C18 C17 S1 137.4(4) . . ?
C19 C18 C17 109.8(4) . . ?
C19 C18 S2 116.4(4) . . ?
C17 C18 S2 133.8(4) . . ?
C18 C19 C45 111.8(4) . . ?
C18 C19 C20 110.9(4) . . ?
C45 C19 C20 137.2(5) . . ?
C16 C20 C19 99.8(4) . . ?
C16 C20 C21 109.4(4) . . ?
C19 C20 C21 112.7(4) . . ?
C16 C20 C33 105.1(4) . . ?
C19 C20 C33 111.0(4) . . ?
C21 C20 C33 117.1(4) . . ?
C22 C21 C26 118.7(5) . . ?
C22 C21 C20 118.6(5) . . ?
C26 C21 C20 122.7(5) . . ?
C21 C22 C23 121.5(7) . . ?
C21 C22 H22 119.2 . . ?
C23 C22 H22 119.2 . . ?
C24 C23 C22 121.1(8) . . ?
C24 C23 H23 119.5 . . ?
C22 C23 H23 119.5 . . ?
C23 C24 C25 117.7(6) . . ?
C23 C24 C27 121.7(9) . . ?
C25 C24 C27 120.6(8) . . ?
C26 C25 C24 121.5(6) . . ?
C26 C25 H25 119.3 . . ?
C24 C25 H25 119.3 . . ?
C25 C26 C21 119.2(6) . . ?
C25 C26 H26 120.4 . . ?
C21 C26 H26 120.4 . . ?
C28 C27 C24 113.3(8) . . ?
C28 C27 H27A 108.9 . . ?
C24 C27 H27A 108.9 . . ?
C28 C27 H27B 108.9 . . ?
C24 C27 H27B 108.9 . . ?
H27A C27 H27B 107.7 . . ?
C29 C28 C27 115.9(9) . . ?
C29 C28 H28A 108.3 . . ?
C27 C28 H28A 108.3 . . ?
C29 C28 H28B 108.3 . . ?
C27 C28 H28B 108.3 . . ?
H28A C28 H28B 107.4 . . ?
C28 C29 C30 112.2(9) . . ?
C28 C29 H29A 109.2 . . ?
C30 C29 H29A 109.2 . . ?
C28 C29 H29B 109.2 . . ?
C30 C29 H29B 109.2 . . ?
H29A C29 H29B 107.9 . . ?
C31 C30 C29 117.9(9) . . ?
C31 C30 H30A 107.8 . . ?
C29 C30 H30A 107.8 . . ?
C31 C30 H30B 107.8 . . ?
C29 C30 H30B 107.8 . . ?
H30A C30 H30B 107.2 . . ?
C30 C31 C32 120.5(9) . . ?
C30 C31 H31A 107.2 . . ?
C32 C31 H31A 107.2 . . ?
C30 C31 H31B 107.2 . . ?
C32 C31 H31B 107.2 . . ?
H31A C31 H31B 106.8 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 C33 C38 117.8(6) . . ?
C34 C33 C20 120.0(5) . . ?
C38 C33 C20 121.6(5) . . ?
C33 C34 C35 120.8(6) . . ?
C33 C34 H34 119.6 . . ?
C35 C34 H34 119.6 . . ?
C36 C35 C34 121.2(6) . . ?
C36 C35 H35 119.4 . . ?
C34 C35 H35 119.4 . . ?
C35 C36 C37 117.4(7) . . ?
C35 C36 C39 119.4(12) . . ?
C37 C36 C39 122.1(12) . . ?
C38 C37 C36 121.5(7) . . ?
C38 C37 H37 119.2 . . ?
C36 C37 H37 119.2 . . ?
C37 C38 C33 121.3(6) . . ?
C37 C38 H38 119.3 . . ?
C33 C38 H38 119.3 . . ?
C36 C39 C40 109.1(11) . . ?
C36 C39 H39A 109.9 . . ?
C40 C39 H39A 109.9 . . ?
C36 C39 H39B 109.9 . . ?
C40 C39 H39B 109.9 . . ?
H39A C39 H39B 108.3 . . ?
C41 C40 C39 116.1(12) . . ?
C41 C40 H40A 108.3 . . ?
C39 C40 H40A 108.3 . . ?
C41 C40 H40B 108.3 . . ?
C39 C40 H40B 108.3 . . ?
H40A C40 H40B 107.4 . . ?
C40 C41 C42 114.2(12) . . ?
C40 C41 H41A 108.7 . . ?
C42 C41 H41A 108.7 . . ?
C40 C41 H41B 108.7 . . ?
C42 C41 H41B 108.7 . . ?
H41A C41 H41B 107.6 . . ?
C41 C42 C43 110.9(11) . . ?
C41 C42 H42A 109.5 . . ?
C43 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C43 C42 H42B 109.5 . . ?
H42A C42 H42B 108.0 . . ?
C42 C43 C44 104.4(11) . . ?
C42 C43 H43A 110.9 . . ?
C44 C43 H43A 110.9 . . ?
C42 C43 H43B 110.9 . . ?
C44 C43 H43B 110.9 . . ?
H43A C43 H43B 108.9 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C47 C45 C19 133.4(4) . . ?
C47 C45 C46 117.3(4) . . ?
C19 C45 C46 109.3(4) . . ?
C47 C46 C45 124.1(4) 2_667 . ?
C47 C46 S2 122.6(4) 2_667 . ?
C45 C46 S2 113.3(3) . . ?
C46 C47 C45 118.7(4) 2_667 . ?
C46 C47 C48 116.4(4) 2_667 . ?
C45 C47 C48 124.8(4) . . ?
C49 C48 C47 130.1(5) . . ?
C49 C48 S3 111.6(4) . . ?
C47 C48 S3 117.8(4) . . ?
C48 C49 C50 112.8(6) . . ?
C48 C49 H49 123.6 . . ?
C50 C49 H49 123.6 . . ?
C51 C50 C49 113.4(6) . . ?
C51 C50 H50 123.3 . . ?
C49 C50 H50 123.3 . . ?
C50 C51 C52 131.6(8) . . ?
C50 C51 S3 110.1(5) . . ?
C52 C51 S3 118.3(8) . . ?
C51 C52 C53 114.9(8) . . ?
C51 C52 H52A 108.5 . . ?
C53 C52 H52A 108.5 . . ?
C51 C52 H52B 108.5 . . ?
C53 C52 H52B 108.5 . . ?
H52A C52 H52B 107.5 . . ?
C58 C53 C52 114.4(10) . . ?
C58 C53 C54 114.6(10) . . ?
C52 C53 C54 110.9(8) . . ?
C55 C54 C53 113.1(9) . . ?
C55 C54 H54A 109.0 . . ?
C53 C54 H54A 109.0 . . ?
C55 C54 H54B 109.0 . . ?
C53 C54 H54B 109.0 . . ?
H54A C54 H54B 107.8 . . ?
C54 C55 C56 111.7(9) . . ?
C54 C55 H55A 109.3 . . ?
C56 C55 H55A 109.3 . . ?
C54 C55 H55B 109.3 . . ?
C56 C55 H55B 109.3 . . ?
H55A C55 H55B 107.9 . . ?
C57 C56 C55 114.8(10) . . ?
C57 C56 H56A 108.6 . . ?
C55 C56 H56A 108.6 . . ?
C57 C56 H56B 108.6 . . ?
C55 C56 H56B 108.6 . . ?
H56A C56 H56B 107.5 . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C53 C58 C59 115.0(10) . . ?
C53 C58 H58A 108.5 . . ?
C59 C58 H58A 108.5 . . ?
C53 C58 H58B 108.5 . . ?
C59 C58 H58B 108.5 . . ?
H58A C58 H58B 107.5 . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
O2 C60 C71 128.7(6) . . ?
O2 C60 C61 125.5(6) . . ?
C71 C60 C61 105.8(7) . . ?
C66 C61 C62 123.2(6) . . ?
C66 C61 C60 109.3(5) . . ?
C62 C61 C60 127.4(7) . . ?
C63 C62 C61 117.2(7) . . ?
C63 C62 H62 121.4 . . ?
C61 C62 H62 121.4 . . ?
C62 C63 C64 120.3(6) . . ?
C62 C63 Cl3 119.3(7) . . ?
C64 C63 Cl3 120.4(5) . . ?
C65 C64 C63 122.3(7) . . ?
C65 C64 Cl4 116.8(7) . . ?
C63 C64 Cl4 120.9(5) . . ?
C64 C65 C66 117.0(7) . . ?
C64 C65 H65 121.5 . . ?
C66 C65 H65 121.5 . . ?
C61 C66 C65 119.8(5) . . ?
C61 C66 C67 111.1(6) . . ?
C65 C66 C67 129.0(7) . . ?
C68 C67 C66 126.2(7) . . ?
C68 C67 C71 128.2(5) . . ?
C66 C67 C71 105.5(6) . . ?
C67 C68 C69 124.3(6) . . ?
C67 C68 C70 125.5(7) . . ?
C69 C68 C70 109.8(7) . . ?
N3 C69 C68 173.3(11) . . ?
N4 C70 C68 178.5(8) . . ?
C72 C71 C60 126.2(6) . . ?
C72 C71 C67 125.1(5) . . ?
C60 C71 C67 108.1(5) . . ?
C71 C72 C73 133.2(6) . . ?
C71 C72 H72 113.4 . . ?
C73 C72 H72 113.4 . . ?
C72 C73 C74 121.0(5) . . ?
C72 C73 S4 128.5(4) . . ?
C74 C73 S4 110.5(5) . . ?
C75 C74 C73 113.1(5) . . ?
C75 C74 H74 123.4 . . ?
C73 C74 H74 123.4 . . ?
C74 C75 C76 111.8(4) . . ?
C74 C75 C79 137.5(4) . . ?
C76 C75 C79 110.7(5) . . ?
C75 C76 C77 109.3(4) . . ?
C75 C76 S4 114.4(4) . . ?
C77 C76 S4 136.0(4) . . ?
C78 C77 C76 109.2(5) . . ?
C78 C77 S5 115.7(5) . . ?
C76 C77 S5 135.1(4) . . ?
C77 C78 C104 111.9(5) . . ?
C77 C78 C79 110.5(5) . . ?
C104 C78 C79 137.6(4) . . ?
C92 C79 C75 110.1(4) . . ?
C92 C79 C78 112.9(4) . . ?
C75 C79 C78 99.8(4) . . ?
C92 C79 C80 115.3(4) . . ?
C75 C79 C80 107.3(4) . . ?
C78 C79 C80 110.2(4) . . ?
C81 C80 C85 117.3(5) . . ?
C81 C80 C79 123.1(5) . . ?
C85 C80 C79 119.5(5) . . ?
C80 C81 C82 121.9(6) . . ?
C80 C81 H81 119.1 . . ?
C82 C81 H81 119.1 . . ?
C83 C82 C81 121.7(7) . . ?
C83 C82 H82 119.2 . . ?
C81 C82 H82 119.2 . . ?
C84 C83 C82 116.6(5) . . ?
C84 C83 C86 121.9(8) . . ?
C82 C83 C86 121.5(8) . . ?
C83 C84 C85 123.3(6) . . ?
C83 C84 H84 118.4 . . ?
C85 C84 H84 118.4 . . ?
C84 C85 C80 119.0(6) . . ?
C84 C85 H85 120.5 . . ?
C80 C85 H85 120.5 . . ?
C87 C86 C83 112.0(7) . . ?
C87 C86 H86A 109.2 . . ?
C83 C86 H86A 109.2 . . ?
C87 C86 H86B 109.2 . . ?
C83 C86 H86B 109.2 . . ?
H86A C86 H86B 107.9 . . ?
C88 C87 C86 114.3(8) . . ?
C88 C87 H87A 108.7 . . ?
C86 C87 H87A 108.7 . . ?
C88 C87 H87B 108.7 . . ?
C86 C87 H87B 108.7 . . ?
H87A C87 H87B 107.6 . . ?
C87 C88 C89 116.8(8) . . ?
C87 C88 H88A 108.1 . . ?
C89 C88 H88A 108.1 . . ?
C87 C88 H88B 108.1 . . ?
C89 C88 H88B 108.1 . . ?
H88A C88 H88B 107.3 . . ?
C88 C89 C90 116.2(8) . . ?
C88 C89 H89A 108.2 . . ?
C90 C89 H89A 108.2 . . ?
C88 C89 H89B 108.2 . . ?
C90 C89 H89B 108.2 . . ?
H89A C89 H89B 107.4 . . ?
C89 C90 C91 111.1(8) . . ?
C89 C90 H90A 109.4 . . ?
C91 C90 H90A 109.4 . . ?
C89 C90 H90B 109.4 . . ?
C91 C90 H90B 109.4 . . ?
H90A C90 H90B 108.0 . . ?
C90 C91 H91A 109.5 . . ?
C90 C91 H91B 109.5 . . ?
H91A C91 H91B 109.5 . . ?
C90 C91 H91C 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C97 C92 C93 115.9(5) . . ?
C97 C92 C79 118.7(4) . . ?
C93 C92 C79 125.3(5) . . ?
C94 C93 C92 120.5(6) . . ?
C94 C93 H93 119.7 . . ?
C92 C93 H93 119.7 . . ?
C93 C94 C95 123.0(6) . . ?
C93 C94 H94 118.5 . . ?
C95 C94 H94 118.5 . . ?
C94 C95 C96 117.3(5) . . ?
C94 C95 C98 125.1(9) . . ?
C96 C95 C98 117.4(10) . . ?
C97 C96 C95 121.0(6) . . ?
C97 C96 H96 119.5 . . ?
C95 C96 H96 119.5 . . ?
C96 C97 C92 122.2(5) . . ?
C96 C97 H97 118.9 . . ?
C92 C97 H97 118.9 . . ?
C95 C98 C99 100.7(10) . . ?
C95 C98 H98A 111.6 . . ?
C99 C98 H98A 111.6 . . ?
C95 C98 H98B 111.6 . . ?
C99 C98 H98B 111.6 . . ?
H98A C98 H98B 109.4 . . ?
C98 C99 C100 95.2(11) . . ?
C98 C99 H99A 112.7 . . ?
C100 C99 H99A 112.7 . . ?
C98 C99 H99B 112.7 . . ?
C100 C99 H99B 112.7 . . ?
H99A C99 H99B 110.2 . . ?
C99 C100 H10A 109.5 . . ?
C99 C100 H10B 109.5 . . ?
H10A C100 H10B 109.5 . . ?
C99 C100 H10C 109.5 . . ?
H10A C100 H10C 109.5 . . ?
H10B C100 H10C 109.5 . . ?
C78 C104 C106 135.4(5) . 2_676 ?
C78 C104 C105 110.6(4) . . ?
C106 C104 C105 114.0(5) 2_676 . ?
C106 C105 C104 125.9(5) . . ?
C106 C105 S5 122.4(4) . . ?
C104 C105 S5 111.5(5) . . ?
C105 C106 C104 120.0(5) . 2_676 ?
C105 C106 C107 117.7(5) . . ?
C104 C106 C107 122.2(6) 2_676 . ?
C108 C107 C106 129.3(5) . . ?
C108 C107 S6 108.5(4) . . ?
C106 C107 S6 120.4(4) . . ?
C109 C108 C107 110.5(6) . . ?
C109 C108 H108 124.8 . . ?
C107 C108 H108 124.8 . . ?
C110 C109 C108 116.6(6) . . ?
C110 C109 H109 121.7 . . ?
C108 C109 H109 121.7 . . ?
C109 C110 C111 128.5(7) . . ?
C109 C110 S6 109.8(5) . . ?
C111 C110 S6 120.7(7) . . ?
C110 C111 C112 119.4(9) . . ?
C110 C111 C119 117.9(9) . . ?
C110 C111 H11A 107.5 . . ?
C112 C111 H11A 107.5 . . ?
C110 C111 H11B 107.5 . . ?
C112 C111 H11B 107.5 . . ?
H11A C111 H11B 107.0 . . ?
C112 C113 C114 109.4(12) . . ?
C112 C113 H11C 109.8 . . ?
C114 C113 H11C 109.8 . . ?
C112 C113 H11D 109.8 . . ?
C114 C113 H11D 109.8 . . ?
H11C C113 H11D 108.2 . . ?
C117 C112 C111 120.7(11) . . ?
C117 C112 C113 103.8(16) . . ?
C111 C112 C113 111.8(10) . . ?
C115 C116 H11E 109.5 . . ?
C115 C116 H11F 109.5 . . ?
H11E C116 H11F 109.5 . . ?
C115 C116 H11G 109.5 . . ?
H11E C116 H11G 109.5 . . ?
H11F C116 H11G 109.5 . . ?
C114 C115 C116 117.4(14) . . ?
C114 C115 H11H 107.9 . . ?
C116 C115 H11H 107.9 . . ?
C114 C115 H11I 107.9 . . ?
C116 C115 H11I 107.9 . . ?
H11H C115 H11I 107.2 . . ?
C115 C114 C113 115.6(13) . . ?
C115 C114 H11J 108.4 . . ?
C113 C114 H11J 108.4 . . ?
C115 C114 H11K 108.4 . . ?
C113 C114 H11K 108.4 . . ?
H11J C114 H11K 107.4 . . ?
C117 C118 H11L 109.5 . . ?
C117 C118 H11M 109.5 . . ?
H11L C118 H11M 109.5 . . ?
C117 C118 H11N 109.5 . . ?
H11L C118 H11N 109.5 . . ?
H11M C118 H11N 109.5 . . ?
C112 C117 C118 118.5(15) . . ?
C112 C117 H11O 107.7 . . ?
C118 C117 H11O 107.7 . . ?
C112 C117 H11P 107.7 . . ?
C118 C117 H11P 107.7 . . ?
H11O C117 H11P 107.1 . . ?
C122 C123 H12A 109.5 . . ?
C122 C123 H12B 109.5 . . ?
H12A C123 H12B 109.5 . . ?
C122 C123 H12C 109.5 . . ?
H12A C123 H12C 109.5 . . ?
H12B C123 H12C 109.5 . . ?
C120 C119 C111 119.8(12) . . ?
C120 C119 C124 115.9(15) . . ?
C111 C119 C124 111.5(11) . . ?
C119 C120 C121 123.6(14) . . ?
C119 C120 H12D 106.4 . . ?
C121 C120 H12D 106.4 . . ?
C119 C120 H12E 106.4 . . ?
C121 C120 H12E 106.4 . . ?
H12D C120 H12E 106.5 . . ?
C122 C121 C120 117.5(14) . . ?
C122 C121 H12F 107.9 . . ?
C120 C121 H12F 107.9 . . ?
C122 C121 H12G 107.9 . . ?
C120 C121 H12G 107.9 . . ?
H12F C121 H12G 107.2 . . ?
C121 C122 C123 115.3(14) . . ?
C121 C122 H12H 108.5 . . ?
C123 C122 H12H 108.5 . . ?
C121 C122 H12I 108.5 . . ?
C123 C122 H12I 108.5 . . ?
H12H C122 H12I 107.5 . . ?
C124 C125 H12J 109.5 . . ?
C124 C125 H12K 109.5 . . ?
H12J C125 H12K 109.5 . . ?
C124 C125 H12L 109.5 . . ?
H12J C125 H12L 109.5 . . ?
H12K C125 H12L 109.5 . . ?
C119 C124 C125 109.5(13) . . ?
C119 C124 H12M 109.8 . . ?
C125 C124 H12M 109.8 . . ?
C119 C124 H12N 109.8 . . ?
C125 C124 H12N 109.8 . . ?
H12M C124 H12N 108.2 . . ?
# SQUEEZE RESULTS (Version = 101019)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
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 0.000 0.000 0.500 334 115 ' '
2 0.000 0.500 0.000 221 29 ' '
3 0.049 0.820 0.800 11 0 ' '
4 0.500 1.000 0.000 156 27 ' '
5 0.424 0.314 0.225 21 3 ' '
6 0.576 0.686 0.775 22 3 ' '
7 0.950 0.180 0.200 12 0 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          
'One and a half molecules of disordered chloroform were removed from the Formula unit by the SQUEEZE process'

_refine_diff_density_max         1.160
_refine_diff_density_min         -0.880
_refine_diff_density_rms         0.135

####################################################################### 
# 
# 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_4_sq
_database_code_depnum_ccdc_archive 'CCDC 2004060'
loop_
_audit_author_name
_audit_author_address
BDSeEH
;BIT 
China
;
_audit_update_record             
;
2020-05-15 deposited with the CCDC.	2021-06-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C59 H57 Cl2 N2 O S2 Se'
_chemical_formula_weight         1024.04

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.0457(3)
_cell_length_b                   20.5912(4)
_cell_length_c                   22.0365(3)
_cell_angle_alpha                96.2900(10)
_cell_angle_beta                 91.5770(10)
_cell_angle_gamma                109.722(2)
_cell_volume                     5949.2(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    180.00(10)
_cell_measurement_reflns_used    25578
_cell_measurement_theta_min      1.8410
_cell_measurement_theta_max      28.7550

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.143
_exptl_crystal_F_000             2132
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.21
_exptl_absorpt_coefficient_mu    0.828
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.68785
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.29a (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      180.00(10)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            HyPix
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            71723
_diffrn_reflns_av_unetI/netI     0.0305
_diffrn_reflns_av_R_equivalents  0.0326
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.496
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_full        25.027
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             21016
_reflns_number_gt                15285
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0500P)²+17.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         21016
_refine_ls_number_parameters     1207
_refine_ls_number_restraints     510
_refine_ls_R_factor_all          0.1017
_refine_ls_R_factor_gt           0.0816
_refine_ls_wR_factor_ref         0.2020
_refine_ls_wR_factor_gt          0.1924
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_restrained_S_all      1.095
_refine_ls_shift/su_max          0.028
_refine_ls_shift/su_mean         0.001

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Se1 Se 0.64879(5) 1.14517(2) 0.57387(3) 0.06295(17) Uani 1 1 d . . . . .
Cl1 Cl -0.10924(12) 0.19848(7) 0.46128(9) 0.0848(5) Uani 1 1 d . . . . .
Cl2 Cl -0.09042(15) 0.26835(9) 0.33983(9) 0.1017(6) Uani 1 1 d . . . . .
S1 S 0.25521(10) 0.67184(6) 0.48741(6) 0.0578(3) Uani 1 1 d . . . . .
S2 S 0.55111(16) 1.04279(9) 0.68425(8) 0.0886(5) Uani 1 1 d . . . . .
O1 O 0.1366(3) 0.54175(18) 0.44090(19) 0.0734(11) Uani 1 1 d . . . . .
N1 N 0.1766(7) 0.5367(3) 0.7211(3) 0.134(3) Uani 1 1 d . . . . .
N2 N 0.0172(9) 0.3230(4) 0.6689(4) 0.199(5) Uani 1 1 d . . . . .
C1 C 0.1477(4) 0.5146(2) 0.5442(3) 0.0594(13) Uani 1 1 d . . . . .
C2 C 0.1164(4) 0.5009(3) 0.4787(3) 0.0614(14) Uani 1 1 d . . . . .
C3 C 0.0554(4) 0.4257(2) 0.4656(3) 0.0605(14) Uani 1 1 d . . . . .
C4 C 0.0142(4) 0.3883(3) 0.4098(3) 0.0702(15) Uani 1 1 d . . . . .
H4 H 0.0205 0.4095 0.3743 0.084 Uiso 1 1 calc R U . . .
C5 C -0.0374(4) 0.3170(3) 0.4087(3) 0.0713(16) Uani 1 1 d . . . . .
C6 C -0.0448(4) 0.2867(3) 0.4622(3) 0.0686(15) Uani 1 1 d . . . . .
C7 C -0.0042(4) 0.3250(3) 0.5180(3) 0.0652(14) Uani 1 1 d . . . . .
H7 H -0.0112 0.3039 0.5537 0.078 Uiso 1 1 calc R U . . .
C8 C 0.0477(4) 0.3960(3) 0.5195(3) 0.0614(14) Uani 1 1 d . . . . .
C9 C 0.1000(4) 0.4509(3) 0.5707(3) 0.0631(14) Uani 1 1 d . . . . .
C10 C 0.0984(5) 0.4410(3) 0.6309(3) 0.0802(18) Uani 1 1 d . . . . .
C11 C 0.1425(6) 0.4945(3) 0.6804(3) 0.098(2) Uani 1 1 d . . . . .
C12 C 0.0511(7) 0.3751(4) 0.6511(4) 0.120(3) Uani 1 1 d . . . . .
C13 C 0.2172(4) 0.5749(2) 0.5747(3) 0.0578(13) Uani 1 1 d . . . . .
H13 H 0.2322 0.5714 0.6153 0.069 Uiso 1 1 calc R U . . .
C14 C 0.2702(4) 0.6409(2) 0.5569(2) 0.0559(12) Uani 1 1 d . . . . .
C15 C 0.3421(4) 0.6926(2) 0.5977(2) 0.0562(12) Uani 1 1 d . . . . .
H15 H 0.3606 0.6858 0.6368 0.067 Uiso 1 1 calc R U . . .
C16 C 0.3823(4) 0.7545(2) 0.5737(2) 0.0564(13) Uani 1 1 d . . . . .
C17 C 0.3401(4) 0.7513(2) 0.5154(2) 0.0551(12) Uani 1 1 d . . . . .
C18 C 0.3762(4) 0.8185(2) 0.4960(2) 0.0588(13) Uani 1 1 d . . . . .
C19 C 0.4414(4) 0.8653(2) 0.5410(2) 0.0559(12) Uani 1 1 d . . . . .
C20 C 0.4598(4) 0.8275(2) 0.5949(2) 0.0563(13) Uani 1 1 d . . . . .
C21 C 0.4772(4) 0.9361(2) 0.5263(2) 0.0552(12) Uani 1 1 d . . . . .
C22 C 0.5416(4) 0.9981(2) 0.5600(2) 0.0574(13) Uani 1 1 d . . . . .
C23 C 0.5614(4) 1.0588(2) 0.5326(2) 0.0561(12) Uani 1 1 d . . . . .
C24 C 0.5666(4) 0.8210(2) 0.5942(3) 0.0613(14) Uani 1 1 d . . . . .
C25 C 0.5938(5) 0.7816(3) 0.6347(3) 0.0713(16) Uani 1 1 d . . . . .
H25 H 0.5468 0.7580 0.6607 0.086 Uiso 1 1 calc R U . . .
C26 C 0.6907(5) 0.7774(3) 0.6365(3) 0.0807(18) Uani 1 1 d . . . . .
H26 H 0.7076 0.7515 0.6643 0.097 Uiso 1 1 calc R U . . .
C27 C 0.7622(4) 0.8105(3) 0.5982(3) 0.0782(18) Uani 1 1 d D . . . .
C28 C 0.7323(5) 0.8454(3) 0.5554(3) 0.0778(17) Uani 1 1 d . . . . .
H28 H 0.7776 0.8661 0.5273 0.093 Uiso 1 1 calc R U . . .
C29 C 0.6358(5) 0.8500(3) 0.5535(3) 0.0689(15) Uani 1 1 d . . . . .
H29 H 0.6177 0.8734 0.5239 0.083 Uiso 1 1 calc R U . . .
C30A C 0.872(2) 0.817(3) 0.606(2) 0.093(2) Uani 0.219(10) 1 d D U P A 1
H30A H 0.8771 0.7704 0.5991 0.111 Uiso 0.219(10) 1 calc R U P A 1
H30B H 0.9092 0.8429 0.5746 0.111 Uiso 0.219(10) 1 calc R U P A 1
C30B C 0.8700(7) 0.8109(8) 0.6038(8) 0.093(2) Uani 0.781(10) 1 d D U P A 2
H30C H 0.8915 0.8016 0.5633 0.111 Uiso 0.781(10) 1 calc R U P A 2
H30D H 0.8724 0.7740 0.6270 0.111 Uiso 0.781(10) 1 calc R U P A 2
C31A C 0.922(2) 0.8516(15) 0.6681(17) 0.104(4) Uani 0.219(10) 1 d D U P A 1
H31A H 0.9893 0.8484 0.6718 0.125 Uiso 0.219(10) 1 calc R U P A 1
H31B H 0.8830 0.8269 0.6992 0.125 Uiso 0.219(10) 1 calc R U P A 1
C31B C 0.9438(7) 0.8807(6) 0.6354(5) 0.104(4) Uani 0.781(10) 1 d D U P A 2
H31C H 0.9367 0.9184 0.6149 0.125 Uiso 0.781(10) 1 calc R U P A 2
H31D H 1.0129 0.8814 0.6327 0.125 Uiso 0.781(10) 1 calc R U P A 2
C32A C 0.931(4) 0.9278(17) 0.6798(17) 0.119(4) Uani 0.219(10) 1 d D U P A 1
H32A H 0.9636 0.9514 0.6462 0.142 Uiso 0.219(10) 1 calc R U P A 1
H32B H 0.8639 0.9308 0.6809 0.142 Uiso 0.219(10) 1 calc R U P A 1
C32B C 0.9214(9) 0.8911(6) 0.7031(5) 0.119(4) Uani 0.781(10) 1 d D U P A 2
H32C H 0.8571 0.8989 0.7052 0.142 Uiso 0.781(10) 1 calc R U P A 2
H32D H 0.9142 0.8487 0.7207 0.142 Uiso 0.781(10) 1 calc R U P A 2
C33A C 0.992(4) 0.964(3) 0.739(3) 0.181(6) Uani 0.219(10) 1 d D U P A 1
H33A H 1.0172 0.9321 0.7571 0.218 Uiso 0.219(10) 1 calc R U P A 1
H33B H 1.0496 1.0027 0.7296 0.218 Uiso 0.219(10) 1 calc R U P A 1
C33B C 0.9999(14) 0.9496(10) 0.7403(7) 0.181(6) Uani 0.781(10) 1 d D U P A 2
H33C H 1.0111 0.9910 0.7204 0.218 Uiso 0.781(10) 1 calc R U P A 2
H33D H 1.0628 0.9397 0.7407 0.218 Uiso 0.781(10) 1 calc R U P A 2
C34A C 0.935(4) 0.992(3) 0.786(2) 0.201(8) Uani 0.219(10) 1 d D U P A 1
H34A H 0.9198 0.9622 0.8176 0.242 Uiso 0.219(10) 1 calc R U P A 1
H34B H 0.8709 0.9900 0.7661 0.242 Uiso 0.219(10) 1 calc R U P A 1
C34B C 0.9770(14) 0.9648(10) 0.8045(7) 0.201(8) Uani 0.781(10) 1 d D U P A 2
H34C H 0.9647 0.9230 0.8241 0.242 Uiso 0.781(10) 1 calc R U P A 2
H34D H 0.9146 0.9752 0.8040 0.242 Uiso 0.781(10) 1 calc R U P A 2
C35A C 0.989(5) 1.066(2) 0.815(3) 0.235(10) Uani 0.219(10) 1 d D U P A 1
H35A H 0.9703 1.0710 0.8562 0.352 Uiso 0.219(10) 1 calc R U P A 1
H35B H 0.9706 1.0975 0.7921 0.352 Uiso 0.219(10) 1 calc R U P A 1
H35C H 1.0610 1.0760 0.8150 0.352 Uiso 0.219(10) 1 calc R U P A 1
C35B C 1.0566(15) 1.0232(10) 0.8432(7) 0.235(10) Uani 0.781(10) 1 d D U P A 2
H35D H 1.0955 1.0558 0.8175 0.352 Uiso 0.781(10) 1 calc R U P A 2
H35E H 1.1005 1.0052 0.8647 0.352 Uiso 0.781(10) 1 calc R U P A 2
H35F H 1.0248 1.0462 0.8721 0.352 Uiso 0.781(10) 1 calc R U P A 2
C36 C 0.4328(5) 0.8568(2) 0.6562(2) 0.0614(14) Uani 1 1 d . . . . .
C37 C 0.3384(5) 0.8636(3) 0.6591(3) 0.0680(15) Uani 1 1 d . . . . .
H37 H 0.2960 0.8525 0.6235 0.082 Uiso 1 1 calc R U . . .
C38 C 0.3045(6) 0.8862(3) 0.7129(3) 0.0856(19) Uani 1 1 d . . . . .
H38 H 0.2402 0.8896 0.7121 0.103 Uiso 1 1 calc R U . . .
C39 C 0.3620(13) 0.9037(8) 0.7675(7) 0.196(2) Uani 1 1 d D . . . .
C40 C 0.4521(10) 0.8983(3) 0.7644(3) 0.151(5) Uani 1 1 d D . . . .
H40 H 0.4932 0.9107 0.8006 0.181 Uiso 1 1 calc R U . . .
C41 C 0.4948(5) 0.8749(3) 0.7100(3) 0.0798(18) Uani 1 1 d . . . . .
H41 H 0.5596 0.8723 0.7113 0.096 Uiso 1 1 calc R U . . .
C42A C 0.325(3) 0.9273(17) 0.8283(12) 0.255(5) Uani 0.473(7) 1 d D U P B 1
H42A H 0.3832 0.9517 0.8569 0.305 Uiso 0.473(7) 1 calc R U P B 1
H42B H 0.2903 0.9596 0.8212 0.305 Uiso 0.473(7) 1 calc R U P B 1
C42B C 0.327(2) 0.9290(19) 0.8275(9) 0.255(5) Uani 0.527(7) 1 d D U P B 2
H42C H 0.3081 0.9693 0.8219 0.305 Uiso 0.527(7) 1 calc R U P B 2
H42D H 0.2667 0.8927 0.8376 0.305 Uiso 0.527(7) 1 calc R U P B 2
C43A C 0.254(2) 0.8668(15) 0.8560(9) 0.255(5) Uani 0.473(7) 1 d D U P B 1
H43A H 0.2865 0.8320 0.8581 0.305 Uiso 0.473(7) 1 calc R U P B 1
H43B H 0.1931 0.8459 0.8293 0.305 Uiso 0.473(7) 1 calc R U P B 1
C43B C 0.405(2) 0.9481(13) 0.8804(9) 0.255(5) Uani 0.527(7) 1 d D U P B 2
H43C H 0.3991 0.9870 0.9070 0.305 Uiso 0.527(7) 1 calc R U P B 2
H43D H 0.4721 0.9629 0.8649 0.305 Uiso 0.527(7) 1 calc R U P B 2
C44A C 0.226(2) 0.8865(16) 0.9201(10) 0.255(5) Uani 0.473(7) 1 d D U P B 1
H44A H 0.1539 0.8804 0.9193 0.305 Uiso 0.473(7) 1 calc R U P B 1
H44B H 0.2639 0.9348 0.9345 0.305 Uiso 0.473(7) 1 calc R U P B 1
C44B C 0.395(2) 0.8879(14) 0.9175(11) 0.255(5) Uani 0.527(7) 1 d D U P B 2
H44C H 0.3798 0.8455 0.8895 0.305 Uiso 0.527(7) 1 calc R U P B 2
H44D H 0.3374 0.8825 0.9425 0.305 Uiso 0.527(7) 1 calc R U P B 2
C45A C 0.250(2) 0.8371(15) 0.9642(11) 0.255(5) Uani 0.473(7) 1 d D U P B 1
H45A H 0.2474 0.7935 0.9411 0.305 Uiso 0.473(7) 1 calc R U P B 1
H45B H 0.2024 0.8274 0.9956 0.305 Uiso 0.473(7) 1 calc R U P B 1
C45B C 0.490(2) 0.8972(16) 0.9596(10) 0.255(5) Uani 0.527(7) 1 d D U P B 2
H45C H 0.5036 0.8540 0.9536 0.305 Uiso 0.527(7) 1 calc R U P B 2
H45D H 0.5464 0.9325 0.9450 0.305 Uiso 0.527(7) 1 calc R U P B 2
C46A C 0.362(2) 0.8785(15) 0.9940(14) 0.255(5) Uani 0.473(7) 1 d D U P B 1
H46A H 0.3950 0.9163 0.9706 0.305 Uiso 0.473(7) 1 calc R U P B 1
H46B H 0.3583 0.8987 1.0353 0.305 Uiso 0.473(7) 1 calc R U P B 1
C46B C 0.489(3) 0.9159(14) 1.0251(10) 0.255(5) Uani 0.527(7) 1 d D U P B 2
H46C H 0.4328 0.9322 1.0326 0.305 Uiso 0.527(7) 1 calc R U P B 2
H46D H 0.5511 0.9542 1.0388 0.305 Uiso 0.527(7) 1 calc R U P B 2
C47A C 0.426(2) 0.8321(18) 0.9958(15) 0.255(5) Uani 0.473(7) 1 d D U P B 1
H47A H 0.4789 0.8513 1.0281 0.382 Uiso 0.473(7) 1 calc R U P B 1
H47B H 0.4561 0.8292 0.9574 0.382 Uiso 0.473(7) 1 calc R U P B 1
H47C H 0.3842 0.7864 1.0031 0.382 Uiso 0.473(7) 1 calc R U P B 1
C47B C 0.480(3) 0.8554(16) 1.0644(11) 0.255(5) Uani 0.527(7) 1 d D . P B 2
H47D H 0.4614 0.8121 1.0381 0.382 Uiso 0.527(7) 1 calc R U P B 2
H47E H 0.4294 0.8533 1.0932 0.382 Uiso 0.527(7) 1 calc R U P B 2
H47F H 0.5442 0.8638 1.0862 0.382 Uiso 0.527(7) 1 calc R U P B 2
C48 C 0.5917(5) 1.0057(2) 0.6226(3) 0.0681(16) Uani 1 1 d . . . . .
C49 C 0.6848(4) 1.0000(2) 0.6412(2) 0.0541(12) Uani 1 1 d . . . . .
H49 H 0.7237 0.9829 0.6148 0.065 Uiso 1 1 calc R U . . .
C50 C 0.7121(7) 1.0219(4) 0.7013(4) 0.104(3) Uani 1 1 d . . . . .
H50 H 0.7706 1.0192 0.7199 0.125 Uiso 1 1 calc R U . . .
C51 C 0.6514(7) 1.0471(3) 0.7315(3) 0.093(2) Uani 1 1 d D . . . .
C52 C 0.6680(8) 1.0808(5) 0.7971(4) 0.153(4) Uani 1 1 d D . . . .
H52A H 0.6780 1.0489 0.8239 0.184 Uiso 0.489(7) 1 calc R U P C 1
H52B H 0.6092 1.0924 0.8090 0.184 Uiso 0.489(7) 1 calc R U P C 1
H52C H 0.6692 1.0461 0.8232 0.184 Uiso 0.511(7) 1 calc R U P C 2
H52D H 0.6105 1.0949 0.8069 0.184 Uiso 0.511(7) 1 calc R U P C 2
C53A C 0.7692(19) 1.1519(10) 0.8030(11) 0.247(8) Uani 0.489(7) 1 d D U P C 1
H53A H 0.8091 1.1468 0.7682 0.296 Uiso 0.489(7) 1 calc R U P C 1
C53B C 0.7650(17) 1.1441(10) 0.8126(10) 0.247(8) Uani 0.511(7) 1 d D U P C 2
H53B H 0.8215 1.1265 0.8155 0.296 Uiso 0.511(7) 1 calc R U P C 2
C54A C 0.726(2) 1.2073(11) 0.7916(17) 0.311(10) Uani 0.489(7) 1 d D U P C 1
H54A H 0.6534 1.1850 0.7815 0.373 Uiso 0.489(7) 1 calc R U P C 1
H54B H 0.7341 1.2381 0.8295 0.373 Uiso 0.489(7) 1 calc R U P C 1
C54B C 0.758(3) 1.1806(15) 0.8780(11) 0.311(10) Uani 0.511(7) 1 d D U P C 2
H54C H 0.7947 1.1657 0.9084 0.373 Uiso 0.511(7) 1 calc R U P C 2
H54D H 0.7885 1.2307 0.8793 0.373 Uiso 0.511(7) 1 calc R U P C 2
C55A C 0.769(4) 1.250(2) 0.743(2) 0.311(10) Uani 0.489(7) 1 d D U P C 1
H55A H 0.7693 1.2964 0.7539 0.466 Uiso 0.489(7) 1 calc R U P C 1
H55B H 0.7288 1.2302 0.7052 0.466 Uiso 0.489(7) 1 calc R U P C 1
H55C H 0.8372 1.2509 0.7381 0.466 Uiso 0.489(7) 1 calc R U P C 1
C55B C 0.646(3) 1.161(2) 0.8926(15) 0.311(10) Uani 0.511(7) 1 d D U P C 2
H55D H 0.6403 1.1909 0.9282 0.466 Uiso 0.511(7) 1 calc R U P C 2
H55E H 0.6200 1.1138 0.9001 0.466 Uiso 0.511(7) 1 calc R U P C 2
H55F H 0.6072 1.1677 0.8585 0.466 Uiso 0.511(7) 1 calc R U P C 2
C56A C 0.837(2) 1.1638(13) 0.8591(13) 0.311(10) Uani 0.489(7) 1 d D U P C 1
H56A H 0.8848 1.1403 0.8491 0.373 Uiso 0.489(7) 1 calc R U P C 1
H56B H 0.7950 1.1389 0.8891 0.373 Uiso 0.489(7) 1 calc R U P C 1
C56B C 0.790(2) 1.1956(12) 0.7674(15) 0.311(10) Uani 0.511(7) 1 d D U P C 2
H56C H 0.8002 1.1727 0.7284 0.373 Uiso 0.511(7) 1 calc R U P C 2
H56D H 0.8538 1.2324 0.7814 0.373 Uiso 0.511(7) 1 calc R U P C 2
C57A C 0.898(2) 1.2346(15) 0.8917(10) 0.275(13) Uani 0.489(7) 1 d D U P C 1
H57A H 0.8914 1.2693 0.8672 0.330 Uiso 0.489(7) 1 calc R U P C 1
H57B H 0.9689 1.2384 0.8935 0.330 Uiso 0.489(7) 1 calc R U P C 1
C57B C 0.710(2) 1.2274(18) 0.7580(17) 0.275(13) Uani 0.511(7) 1 d D U P C 2
H57C H 0.6599 1.1977 0.7265 0.330 Uiso 0.511(7) 1 calc R U P C 2
H57D H 0.6758 1.2287 0.7956 0.330 Uiso 0.511(7) 1 calc R U P C 2
C58A C 0.870(2) 1.2524(15) 0.9574(13) 0.257(11) Uani 0.489(7) 1 d D U P C 1
H58A H 0.8065 1.2608 0.9539 0.308 Uiso 0.489(7) 1 calc R U P C 1
H58B H 0.8575 1.2112 0.9778 0.308 Uiso 0.489(7) 1 calc R U P C 1
C58B C 0.749(3) 1.2992(14) 0.7402(13) 0.257(11) Uani 0.511(7) 1 d D U P C 2
H58C H 0.8094 1.3254 0.7661 0.308 Uiso 0.511(7) 1 calc R U P C 2
H58D H 0.6984 1.3210 0.7495 0.308 Uiso 0.511(7) 1 calc R U P C 2
C59A C 0.9406(18) 1.3109(12) 0.9982(10) 0.175(7) Uani 0.489(7) 1 d D U P C 1
H59A H 1.0088 1.3122 0.9929 0.262 Uiso 0.489(7) 1 calc R U P C 1
H59B H 0.9252 1.3052 1.0399 0.262 Uiso 0.489(7) 1 calc R U P C 1
H59C H 0.9339 1.3535 0.9886 0.262 Uiso 0.489(7) 1 calc R U P C 1
C59B C 0.7729(17) 1.3065(11) 0.6749(11) 0.175(7) Uani 0.511(7) 1 d D . P C 2
H59D H 0.7980 1.2704 0.6592 0.262 Uiso 0.511(7) 1 calc R U P C 2
H59E H 0.8237 1.3510 0.6728 0.262 Uiso 0.511(7) 1 calc R U P C 2
H59F H 0.7128 1.3027 0.6509 0.262 Uiso 0.511(7) 1 calc R U P C 2
Se2 Se 0.58438(6) 0.58713(3) 0.88769(3) 0.0802(2) Uani 1 1 d . . . . .
Cl3 Cl 0.4181(2) 0.61290(13) 0.30759(8) 0.1257(8) Uani 1 1 d . . . . .
Cl4 Cl 0.55713(18) 0.73722(11) 0.40054(9) 0.1081(6) Uani 1 1 d . . . . .
S3 S 0.47559(12) 0.53699(7) 0.71356(6) 0.0683(4) Uani 1 1 d . . . . .
S4 S 0.3709(2) 0.29250(10) 0.97760(10) 0.1210(8) Uani 1 1 d . . . . .
O2 O 0.5024(3) 0.60015(19) 0.61100(16) 0.0691(10) Uani 1 1 d . . . . .
N3 N 0.2186(5) 0.2980(3) 0.5284(3) 0.0979(19) Uani 1 1 d . . . . .
N4 N 0.2300(5) 0.3715(3) 0.3554(3) 0.1004(19) Uani 1 1 d . . . . .
C60 C 0.3841(4) 0.4918(3) 0.5604(2) 0.0603(13) Uani 1 1 d . . . . .
C61 C 0.4541(4) 0.5645(3) 0.5654(2) 0.0608(13) Uani 1 1 d . . . . .
C62 C 0.4533(4) 0.5862(3) 0.5038(2) 0.0627(14) Uani 1 1 d . . . . .
C63 C 0.5048(5) 0.6497(3) 0.4858(3) 0.0712(16) Uani 1 1 d . . . . .
H63 H 0.5464 0.6861 0.5137 0.085 Uiso 1 1 calc R U . . .
C64 C 0.4931(6) 0.6584(4) 0.4250(3) 0.0805(18) Uani 1 1 d . . . . .
C65 C 0.4313(6) 0.6040(4) 0.3843(3) 0.084(2) Uani 1 1 d . . . . .
C66 C 0.3787(5) 0.5392(4) 0.4018(3) 0.0809(18) Uani 1 1 d . . . . .
H66 H 0.3371 0.5032 0.3735 0.097 Uiso 1 1 calc R U . . .
C67 C 0.3904(5) 0.5300(3) 0.4628(2) 0.0676(15) Uani 1 1 d . . . . .
C68 C 0.3477(4) 0.4695(3) 0.4963(2) 0.0639(14) Uani 1 1 d . . . . .
C69 C 0.2885(5) 0.4036(3) 0.4699(3) 0.0727(17) Uani 1 1 d . . . . .
C70 C 0.2503(5) 0.3444(4) 0.5032(3) 0.0771(18) Uani 1 1 d . . . . .
C71 C 0.2589(5) 0.3878(4) 0.4048(3) 0.0809(19) Uani 1 1 d . . . . .
C72 C 0.3541(4) 0.4537(3) 0.6082(2) 0.0648(14) Uani 1 1 d . . . . .
H72 H 0.3066 0.4098 0.5959 0.078 Uiso 1 1 calc R U . . .
C73 C 0.3792(4) 0.4664(3) 0.6717(2) 0.0637(14) Uani 1 1 d . . . . .
C74 C 0.3275(5) 0.4191(3) 0.7103(2) 0.0711(16) Uani 1 1 d . . . . .
H74 H 0.2747 0.3780 0.6965 0.085 Uiso 1 1 calc R U . . .
C75 C 0.3621(5) 0.4390(3) 0.7709(2) 0.0681(15) Uani 1 1 d . . . . .
C76 C 0.4441(5) 0.5002(3) 0.7790(2) 0.0697(15) Uani 1 1 d . . . . .
C77 C 0.4805(5) 0.5152(3) 0.8423(2) 0.0735(17) Uani 1 1 d . . . . .
C78 C 0.4230(5) 0.4648(3) 0.8748(2) 0.0721(16) Uani 1 1 d . . . . .
C79 C 0.3346(5) 0.4114(3) 0.8328(3) 0.0739(17) Uani 1 1 d . . . . .
C80 C 0.4543(5) 0.4755(3) 0.9389(2) 0.0690(16) Uani 1 1 d . . . . .
C81 C 0.5377(5) 0.5382(3) 0.9551(2) 0.0721(16) Uani 1 1 d . . . . .
C82 C 0.3391(6) 0.3371(3) 0.8283(3) 0.0768(18) Uani 1 1 d . . . . .
C83 C 0.4266(7) 0.3268(4) 0.8128(3) 0.096(2) Uani 1 1 d . . . . .
H83 H 0.4832 0.3651 0.8080 0.115 Uiso 1 1 calc R U . . .
C84 C 0.4342(7) 0.2615(4) 0.8040(4) 0.113(3) Uani 1 1 d . . . . .
H84 H 0.4953 0.2569 0.7929 0.136 Uiso 1 1 calc R U . . .
C85 C 0.3541(9) 0.2032(4) 0.8111(4) 0.112(3) Uani 1 1 d D . . . .
C86 C 0.2674(8) 0.2126(4) 0.8285(4) 0.109(3) Uani 1 1 d . . . . .
H86 H 0.2126 0.1738 0.8347 0.130 Uiso 1 1 calc R U . . .
C87 C 0.2564(6) 0.2794(3) 0.8379(3) 0.093(2) Uani 1 1 d . . . . .
H87 H 0.1960 0.2843 0.8500 0.111 Uiso 1 1 calc R U . . .
C88A C 0.346(2) 0.1277(8) 0.8121(7) 0.118(6) Uani 0.510(8) 1 d D U P D 1
H88A H 0.4139 0.1250 0.8113 0.141 Uiso 0.510(8) 1 calc R U P D 1
H88B H 0.3191 0.1127 0.8502 0.141 Uiso 0.510(8) 1 calc R U P D 1
C88B C 0.371(2) 0.1340(9) 0.7887(7) 0.118(6) Uani 0.490(8) 1 d D U P D 2
H88C H 0.4417 0.1442 0.7798 0.141 Uiso 0.490(8) 1 calc R U P D 2
H88D H 0.3582 0.1048 0.8214 0.141 Uiso 0.490(8) 1 calc R U P D 2
C89A C 0.2809(17) 0.0785(7) 0.7597(6) 0.114(5) Uani 0.510(8) 1 d D U P D 1
H89A H 0.2120 0.0785 0.7618 0.137 Uiso 0.510(8) 1 calc R U P D 1
H89B H 0.2799 0.0318 0.7633 0.137 Uiso 0.510(8) 1 calc R U P D 1
C89B C 0.3042(19) 0.0938(8) 0.7320(6) 0.114(5) Uani 0.490(8) 1 d D U P D 2
H89C H 0.3090 0.0477 0.7255 0.137 Uiso 0.490(8) 1 calc R U P D 2
H89D H 0.2344 0.0885 0.7393 0.137 Uiso 0.490(8) 1 calc R U P D 2
C90A C 0.3188(16) 0.0984(9) 0.6983(6) 0.105(4) Uani 0.510(8) 1 d D U P D 1
H90A H 0.3912 0.1070 0.6986 0.126 Uiso 0.510(8) 1 calc R U P D 1
H90B H 0.3071 0.1406 0.6906 0.126 Uiso 0.510(8) 1 calc R U P D 1
C90B C 0.3313(15) 0.1278(8) 0.6749(6) 0.105(4) Uani 0.490(8) 1 d D U P D 2
H90C H 0.4013 0.1334 0.6678 0.126 Uiso 0.490(8) 1 calc R U P D 2
H90D H 0.3263 0.1739 0.6814 0.126 Uiso 0.490(8) 1 calc R U P D 2
C91A C 0.2631(13) 0.0393(7) 0.6481(6) 0.108(3) Uani 0.510(8) 1 d D U P D 1
H91A H 0.2772 -0.0021 0.6558 0.130 Uiso 0.510(8) 1 calc R U P D 1
H91B H 0.1907 0.0294 0.6500 0.130 Uiso 0.510(8) 1 calc R U P D 1
C91B C 0.2642(14) 0.0873(7) 0.6173(6) 0.108(3) Uani 0.490(8) 1 d D U P D 2
H91C H 0.1939 0.0738 0.6272 0.130 Uiso 0.490(8) 1 calc R U P D 2
H91D H 0.2732 0.1182 0.5862 0.130 Uiso 0.490(8) 1 calc R U P D 2
C92A C 0.292(2) 0.0550(9) 0.5851(7) 0.113(5) Uani 0.510(8) 1 d D U P D 1
H92A H 0.3645 0.0678 0.5834 0.135 Uiso 0.510(8) 1 calc R U P D 1
H92B H 0.2728 0.0942 0.5757 0.135 Uiso 0.510(8) 1 calc R U P D 1
C92B C 0.284(2) 0.0246(9) 0.5914(9) 0.113(5) Uani 0.490(8) 1 d D U P D 2
H92C H 0.2797 -0.0051 0.6232 0.135 Uiso 0.490(8) 1 calc R U P D 2
H92D H 0.3527 0.0382 0.5785 0.135 Uiso 0.490(8) 1 calc R U P D 2
C93A C 0.238(4) -0.0088(19) 0.5366(13) 0.104(7) Uani 0.510(8) 1 d D U P D 1
H93A H 0.2374 0.0064 0.4970 0.155 Uiso 0.510(8) 1 calc R U P D 1
H93B H 0.1699 -0.0312 0.5469 0.155 Uiso 0.510(8) 1 calc R U P D 1
H93C H 0.2743 -0.0410 0.5359 0.155 Uiso 0.510(8) 1 calc R U P D 1
C93B C 0.211(4) -0.018(2) 0.5366(14) 0.104(7) Uani 0.490(8) 1 d D . P D 2
H93D H 0.2094 0.0125 0.5064 0.155 Uiso 0.490(8) 1 calc R U P D 2
H93E H 0.1439 -0.0373 0.5502 0.155 Uiso 0.490(8) 1 calc R U P D 2
H93F H 0.2332 -0.0541 0.5189 0.155 Uiso 0.490(8) 1 calc R U P D 2
C94 C 0.2325(5) 0.4208(3) 0.8461(3) 0.0761(17) Uani 1 1 d . . . . .
C95 C 0.1445(6) 0.3818(4) 0.8109(3) 0.089(2) Uani 1 1 d . . . . .
H95 H 0.1461 0.3464 0.7813 0.107 Uiso 1 1 calc R U . . .
C96 C 0.0545(7) 0.3940(5) 0.8184(4) 0.113(3) Uani 1 1 d . . . . .
H96 H -0.0021 0.3678 0.7926 0.135 Uiso 1 1 calc R U . . .
C97 C 0.0458(12) 0.4441(8) 0.8631(8) 0.196(2) Uani 1 1 d D . . . .
C98 C 0.1365(9) 0.4858(5) 0.8956(5) 0.137(3) Uani 1 1 d . . . . .
H98 H 0.1363 0.5231 0.9234 0.164 Uiso 1 1 calc R U . . .
C99 C 0.2272(7) 0.4736(4) 0.8878(4) 0.104(2) Uani 1 1 d . . . . .
H99 H 0.2853 0.5018 0.9114 0.125 Uiso 1 1 calc R U . . .
C100 C -0.0522(13) 0.4668(11) 0.8590(8) 0.196(2) Uani 0.758(8) 1 d D U P E 1
H10A H -0.0327 0.5136 0.8478 0.236 Uiso 0.758(8) 1 calc R U P E 1
H10B H -0.1006 0.4359 0.8272 0.236 Uiso 0.758(8) 1 calc R U P E 1
C101 C -0.1004(11) 0.4647(11) 0.9177(8) 0.222(5) Uani 0.758(8) 1 d D U P E 1
H10C H -0.0521 0.4972 0.9486 0.267 Uiso 0.758(8) 1 calc R U P E 1
H10D H -0.1153 0.4185 0.9297 0.267 Uiso 0.758(8) 1 calc R U P E 1
C102 C -0.2026(11) 0.4827(9) 0.9171(9) 0.222(5) Uani 0.758(8) 1 d D U P E 1
H10E H -0.2192 0.4905 0.9591 0.267 Uiso 0.758(8) 1 calc R U P E 1
H10F H -0.1897 0.5260 0.8999 0.267 Uiso 0.758(8) 1 calc R U P E 1
C103 C -0.2957(12) 0.4271(10) 0.8812(8) 0.222(5) Uani 0.758(8) 1 d D U P E 1
H10G H -0.3490 0.4465 0.8754 0.267 Uiso 0.758(8) 1 calc R U P E 1
H10H H -0.2773 0.4125 0.8412 0.267 Uiso 0.758(8) 1 calc R U P E 1
C104 C -0.3336(14) 0.3649(9) 0.9169(9) 0.222(5) Uani 0.758(8) 1 d D U P E 1
H10I H -0.3952 0.3317 0.8958 0.267 Uiso 0.758(8) 1 calc R U P E 1
H10J H -0.2832 0.3423 0.9174 0.267 Uiso 0.758(8) 1 calc R U P E 1
C105 C -0.3540(15) 0.3834(11) 0.9796(8) 0.222(5) Uani 0.758(8) 1 d D U P E 1
H10K H -0.4243 0.3601 0.9855 0.334 Uiso 0.758(8) 1 calc R U P E 1
H10L H -0.3385 0.4328 0.9874 0.334 Uiso 0.758(8) 1 calc R U P E 1
H10M H -0.3128 0.3694 1.0073 0.334 Uiso 0.758(8) 1 calc R U P E 1
C106 C 0.4163(5) 0.4359(3) 0.9864(2) 0.0724(16) Uani 1 1 d . . . . .
C107 C 0.3315(6) 0.3662(3) 0.9806(3) 0.087(2) Uani 1 1 d . . . . .
C108 C 0.2263(6) 0.3547(4) 0.9893(3) 0.114(3) Uani 1 1 d D . . . .
H108 H 0.1928 0.3867 0.9940 0.137 Uiso 1 1 calc R U . . .
C109 C 0.1852(8) 0.2775(5) 0.9886(4) 0.127(4) Uani 1 1 d D . . . .
H109 H 0.1162 0.2550 0.9918 0.153 Uiso 1 1 calc R U . . .
C110 C 0.2478(9) 0.2409(5) 0.9834(4) 0.132(4) Uani 1 1 d . . . . .
C111 C 0.2267(11) 0.1603(5) 0.9877(5) 0.204(6) Uani 1 1 d D . . . .
H11A H 0.1575 0.1397 0.9986 0.245 Uiso 0.463(6) 1 calc R U P F 1
H11B H 0.2312 0.1382 0.9472 0.245 Uiso 0.463(6) 1 calc R U P F 1
H11C H 0.1560 0.1347 0.9750 0.245 Uiso 0.537(6) 1 calc R U P F 2
H11D H 0.2671 0.1442 0.9586 0.245 Uiso 0.537(6) 1 calc R U P F 2
C112 C 0.2987(18) 0.1410(10) 1.0343(9) 0.196(2) Uani 0.463(6) 1 d D U P F 1
H112 H 0.3678 0.1650 1.0234 0.236 Uiso 0.463(6) 1 calc R U P F 1
C113 C 0.293(2) 0.1732(13) 1.0971(8) 0.196(2) Uani 0.463(6) 1 d D U P F 1
H11E H 0.2242 0.1742 1.0999 0.236 Uiso 0.463(6) 1 calc R U P F 1
H11F H 0.3376 0.2211 1.1011 0.236 Uiso 0.463(6) 1 calc R U P F 1
C114 C 0.316(3) 0.1427(16) 1.1520(10) 0.196(2) Uani 0.463(6) 1 d D U P F 1
H11G H 0.2701 0.0959 1.1508 0.295 Uiso 0.463(6) 1 calc R U P F 1
H11H H 0.3089 0.1701 1.1886 0.295 Uiso 0.463(6) 1 calc R U P F 1
H11I H 0.3844 0.1426 1.1516 0.295 Uiso 0.463(6) 1 calc R U P F 1
C115 C 0.2843(17) 0.0645(9) 1.0240(12) 0.196(2) Uani 0.463(6) 1 d D U P F 1
H11J H 0.2997 0.0502 1.0625 0.236 Uiso 0.463(6) 1 calc R U P F 1
H11K H 0.3327 0.0577 0.9956 0.236 Uiso 0.463(6) 1 calc R U P F 1
C116 C 0.177(2) 0.0167(10) 0.9987(13) 0.196(2) Uani 0.463(6) 1 d D U P F 1
H11L H 0.1277 0.0353 1.0167 0.236 Uiso 0.463(6) 1 calc R U P F 1
H11M H 0.1711 0.0176 0.9548 0.236 Uiso 0.463(6) 1 calc R U P F 1
C117 C 0.151(2) -0.0574(11) 1.0109(12) 0.196(2) Uani 0.463(6) 1 d D U P F 1
H11N H 0.1276 -0.0606 1.0519 0.236 Uiso 0.463(6) 1 calc R U P F 1
H11O H 0.2121 -0.0689 1.0103 0.236 Uiso 0.463(6) 1 calc R U P F 1
C118 C 0.071(2) -0.1116(11) 0.9674(12) 0.196(2) Uani 0.463(6) 1 d D U P F 1
H11P H 0.0098 -0.1008 0.9669 0.295 Uiso 0.463(6) 1 calc R U P F 1
H11Q H 0.0582 -0.1565 0.9807 0.295 Uiso 0.463(6) 1 calc R U P F 1
H11R H 0.0951 -0.1120 0.9270 0.295 Uiso 0.463(6) 1 calc R U P F 1
C200 C -0.057(3) 0.441(3) 0.880(3) 0.196(2) Uani 0.242(8) 1 d D . P E 2
H20A H -0.1002 0.4293 0.8428 0.236 Uiso 0.242(8) 1 calc R U P E 2
H20B H -0.0516 0.4882 0.8967 0.236 Uiso 0.242(8) 1 calc R U P E 2
C201 C -0.112(3) 0.393(3) 0.926(2) 0.196(2) Uani 0.242(8) 1 d D . P E 2
H20C H -0.0704 0.4021 0.9638 0.236 Uiso 0.242(8) 1 calc R U P E 2
H20D H -0.1266 0.3447 0.9090 0.236 Uiso 0.242(8) 1 calc R U P E 2
C202 C -0.214(2) 0.408(2) 0.937(2) 0.196(2) Uani 0.242(8) 1 d D . P E 2
H20E H -0.1964 0.4562 0.9542 0.236 Uiso 0.242(8) 1 calc R U P E 2
H20F H -0.2511 0.4013 0.8982 0.236 Uiso 0.242(8) 1 calc R U P E 2
C203 C -0.282(3) 0.364(2) 0.9791(16) 0.196(2) Uani 0.242(8) 1 d D . P E 2
H20G H -0.3203 0.3904 0.9994 0.236 Uiso 0.242(8) 1 calc R U P E 2
H20H H -0.2408 0.3540 1.0103 0.236 Uiso 0.242(8) 1 calc R U P E 2
C204 C -0.355(4) 0.296(2) 0.947(2) 0.196(2) Uani 0.242(8) 1 d D . P E 2
H20I H -0.3521 0.2582 0.9681 0.236 Uiso 0.242(8) 1 calc R U P E 2
H20J H -0.4237 0.2972 0.9477 0.236 Uiso 0.242(8) 1 calc R U P E 2
C205 C -0.333(4) 0.283(2) 0.882(2) 0.196(2) Uani 0.242(8) 1 d D . P E 2
H20M H -0.3247 0.2381 0.8747 0.295 Uiso 0.242(8) 1 calc R U P E 2
H20K H -0.2717 0.3181 0.8734 0.295 Uiso 0.242(8) 1 calc R U P E 2
H20L H -0.3880 0.2830 0.8551 0.295 Uiso 0.242(8) 1 calc R U P E 2
C212 C 0.2501(17) 0.1410(10) 1.0526(7) 0.196(2) Uani 0.537(6) 1 d D . P F 2
H212 H 0.3230 0.1490 1.0546 0.236 Uiso 0.537(6) 1 calc R U P F 2
C213 C 0.1989(19) 0.0602(9) 1.0500(10) 0.196(2) Uani 0.537(6) 1 d D . P F 2
H21A H 0.2363 0.0367 1.0250 0.236 Uiso 0.537(6) 1 calc R U P F 2
H21B H 0.1986 0.0467 1.0908 0.236 Uiso 0.537(6) 1 calc R U P F 2
C214 C 0.0899(16) 0.0400(11) 1.0221(12) 0.196(2) Uani 0.537(6) 1 d D . P F 2
H21C H 0.0536 0.0633 1.0473 0.295 Uiso 0.537(6) 1 calc R U P F 2
H21D H 0.0569 -0.0094 1.0200 0.295 Uiso 0.537(6) 1 calc R U P F 2
H21E H 0.0911 0.0535 0.9818 0.295 Uiso 0.537(6) 1 calc R U P F 2
C215 C 0.2345(18) 0.1781(11) 1.1089(7) 0.196(2) Uani 0.537(6) 1 d D . P F 2
H21F H 0.1621 0.1656 1.1130 0.236 Uiso 0.537(6) 1 calc R U P F 2
H21G H 0.2611 0.2276 1.1057 0.236 Uiso 0.537(6) 1 calc R U P F 2
C216 C 0.286(2) 0.1644(10) 1.1707(8) 0.196(2) Uani 0.537(6) 1 d D . P F 2
H21H H 0.2353 0.1501 1.2003 0.236 Uiso 0.537(6) 1 calc R U P F 2
H21I H 0.3142 0.1279 1.1615 0.236 Uiso 0.537(6) 1 calc R U P F 2
C217 C 0.3688(16) 0.2322(11) 1.1964(10) 0.196(2) Uani 0.537(6) 1 d D . P F 2
H21J H 0.4072 0.2232 1.2298 0.236 Uiso 0.537(6) 1 calc R U P F 2
H21K H 0.4148 0.2477 1.1647 0.236 Uiso 0.537(6) 1 calc R U P F 2
C218 C 0.3309(19) 0.2885(10) 1.2188(11) 0.196(2) Uani 0.537(6) 1 d D . P F 2
H21L H 0.2902 0.2753 1.2526 0.295 Uiso 0.537(6) 1 calc R U P F 2
H21M H 0.2907 0.2966 1.1865 0.295 Uiso 0.537(6) 1 calc R U P F 2
H21N H 0.3873 0.3302 1.2318 0.295 Uiso 0.537(6) 1 calc R U P F 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
Se1 C18 1.858(5) 2_676 ?
Se1 C23 1.898(5) . ?
Cl1 C6 1.732(5) . ?
Cl2 C5 1.722(6) . ?
S1 C17 1.703(5) . ?
S1 C14 1.756(5) . ?
S2 C48 1.692(6) . ?
S2 C51 1.700(8) . ?
O1 C2 1.221(6) . ?
N1 C11 1.145(8) . ?
N2 C12 1.134(9) . ?
C1 C13 1.382(7) . ?
C1 C9 1.453(7) . ?
C1 C2 1.464(8) . ?
C2 C3 1.486(7) . ?
C3 C4 1.376(8) . ?
C3 C8 1.385(8) . ?
C4 C5 1.397(7) . ?
C4 H4 0.9300 . ?
C5 C6 1.384(8) . ?
C6 C7 1.380(8) . ?
C7 C8 1.393(7) . ?
C7 H7 0.9300 . ?
C8 C9 1.484(7) . ?
C9 C10 1.364(8) . ?
C10 C12 1.421(9) . ?
C10 C11 1.424(9) . ?
C13 C14 1.416(7) . ?
C13 H13 0.9300 . ?
C14 C15 1.407(7) . ?
C15 C16 1.379(7) . ?
C15 H15 0.9300 . ?
C16 C17 1.387(7) . ?
C16 C20 1.541(6) . ?
C17 C18 1.422(7) . ?
C18 C19 1.378(7) . ?
C18 Se1 1.857(5) 2_676 ?
C19 C21 1.450(6) . ?
C19 C20 1.550(7) . ?
C20 C36 1.530(8) . ?
C20 C24 1.549(8) . ?
C21 C22 1.406(7) . ?
C21 C23 1.421(7) 2_676 ?
C22 C23 1.396(7) . ?
C22 C48 1.498(7) . ?
C23 C21 1.421(7) 2_676 ?
C24 C29 1.371(8) . ?
C24 C25 1.397(7) . ?
C25 C26 1.393(8) . ?
C25 H25 0.9300 . ?
C26 C27 1.376(9) . ?
C26 H26 0.9300 . ?
C27 C28 1.385(9) . ?
C27 C30A 1.51(2) . ?
C27 C30B 1.513(11) . ?
C28 C29 1.391(8) . ?
C28 H28 0.9300 . ?
C29 H29 0.9300 . ?
C30A C31A 1.51(2) . ?
C30A H30A 0.9700 . ?
C30A H30B 0.9700 . ?
C30B C31B 1.536(13) . ?
C30B H30C 0.9700 . ?
C30B H30D 0.9700 . ?
C31A C32A 1.522(19) . ?
C31A H31A 0.9700 . ?
C31A H31B 0.9700 . ?
C31B C32B 1.540(12) . ?
C31B H31C 0.9700 . ?
C31B H31D 0.9700 . ?
C32A C33A 1.51(2) . ?
C32A H32A 0.9700 . ?
C32A H32B 0.9700 . ?
C32B C33B 1.474(13) . ?
C32B H32C 0.9700 . ?
C32B H32D 0.9700 . ?
C33A C34A 1.50(2) . ?
C33A H33A 0.9700 . ?
C33A H33B 0.9700 . ?
C33B C34B 1.484(14) . ?
C33B H33C 0.9700 . ?
C33B H33D 0.9700 . ?
C34A C35A 1.51(2) . ?
C34A H34A 0.9700 . ?
C34A H34B 0.9700 . ?
C34B C35B 1.496(14) . ?
C34B H34C 0.9700 . ?
C34B H34D 0.9700 . ?
C35A H35A 0.9600 . ?
C35A H35B 0.9600 . ?
C35A H35C 0.9600 . ?
C35B H35D 0.9600 . ?
C35B H35E 0.9600 . ?
C35B H35F 0.9600 . ?
C36 C41 1.388(8) . ?
C36 C37 1.383(8) . ?
C37 C38 1.381(8) . ?
C37 H37 0.9300 . ?
C38 C39 1.372(16) . ?
C38 H38 0.9300 . ?
C39 C40 1.311(17) . ?
C39 C42B 1.524(18) . ?
C39 C42A 1.537(18) . ?
C40 C41 1.462(11) . ?
C40 H40 0.9300 . ?
C41 H41 0.9300 . ?
C42A C43A 1.509(19) . ?
C42A H42A 0.9700 . ?
C42A H42B 0.9700 . ?
C42B C43B 1.502(19) . ?
C42B H42C 0.9700 . ?
C42B H42D 0.9700 . ?
C43A C44A 1.530(18) . ?
C43A H43A 0.9700 . ?
C43A H43B 0.9700 . ?
C43B C44B 1.527(18) . ?
C43B H43C 0.9700 . ?
C43B H43D 0.9700 . ?
C44A C45A 1.593(18) . ?
C44A H44A 0.9700 . ?
C44A H44B 0.9700 . ?
C44B C45B 1.549(18) . ?
C44B H44C 0.9700 . ?
C44B H44D 0.9700 . ?
C45A C46A 1.595(19) . ?
C45A H45A 0.9700 . ?
C45A H45B 0.9700 . ?
C45B C46B 1.454(17) . ?
C45B H45C 0.9700 . ?
C45B H45D 0.9700 . ?
C46A C47A 1.519(18) . ?
C46A H46A 0.9700 . ?
C46A H46B 0.9700 . ?
C46B C47B 1.566(18) . ?
C46B H46C 0.9700 . ?
C46B H46D 0.9700 . ?
C47A H47A 0.9600 . ?
C47A H47B 0.9600 . ?
C47A H47C 0.9600 . ?
C47B C55B 1.97(4) 2_677 ?
C47B H47D 0.9600 . ?
C47B H47E 0.9600 . ?
C47B H47F 0.9600 . ?
C48 C49 1.406(7) . ?
C49 C50 1.353(9) . ?
C49 H49 0.9300 . ?
C50 C51 1.301(11) . ?
C50 H50 0.9300 . ?
C51 C52 1.507(8) . ?
C52 C53B 1.533(16) . ?
C52 C53A 1.651(17) . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C52 H52C 0.9700 . ?
C52 H52D 0.9700 . ?
C53A C56A 1.483(16) . ?
C53A C54A 1.504(18) . ?
C53A H53A 0.9800 . ?
C53B C56B 1.498(17) . ?
C53B C54B 1.573(16) . ?
C53B H53B 0.9800 . ?
C54A C55A 1.474(19) . ?
C54A H54A 0.9700 . ?
C54A H54B 0.9700 . ?
C54B C55B 1.542(18) . ?
C54B H54C 0.9700 . ?
C54B H54D 0.9700 . ?
C55A H55A 0.9600 . ?
C55A H55B 0.9600 . ?
C55A H55C 0.9600 . ?
C55B C47B 1.97(4) 2_677 ?
C55B H55D 0.9600 . ?
C55B H55E 0.9600 . ?
C55B H55F 0.9600 . ?
C56A C57A 1.507(17) . ?
C56A H56A 0.9700 . ?
C56A H56B 0.9700 . ?
C56B C57B 1.505(19) . ?
C56B H56C 0.9700 . ?
C56B H56D 0.9700 . ?
C57A C58A 1.548(18) . ?
C57A H57A 0.9700 . ?
C57A H57B 0.9700 . ?
C57B C58B 1.493(18) . ?
C57B H57C 0.9700 . ?
C57B H57D 0.9700 . ?
C58A C59A 1.464(17) . ?
C58A H58A 0.9700 . ?
C58A H58B 0.9700 . ?
C58B C59B 1.501(18) . ?
C58B H58C 0.9700 . ?
C58B H58D 0.9700 . ?
C59A H59A 0.9600 . ?
C59A H59B 0.9600 . ?
C59A H59C 0.9600 . ?
C59B H59D 0.9600 . ?
C59B H59E 0.9600 . ?
C59B H59F 0.9600 . ?
Se2 C77 1.859(5) . ?
Se2 C81 1.894(5) . ?
Cl3 C65 1.731(6) . ?
Cl4 C64 1.722(7) . ?
S3 C76 1.703(6) . ?
S3 C73 1.762(5) . ?
S4 C110 1.714(11) . ?
S4 C107 1.778(7) . ?
O2 C61 1.214(6) . ?
N3 C70 1.123(9) . ?
N4 C71 1.127(7) . ?
C60 C72 1.372(8) . ?
C60 C68 1.458(7) . ?
C60 C61 1.478(8) . ?
C61 C62 1.476(7) . ?
C62 C63 1.373(8) . ?
C62 C67 1.403(8) . ?
C63 C64 1.384(8) . ?
C63 H63 0.9300 . ?
C64 C65 1.376(9) . ?
C65 C66 1.392(10) . ?
C66 C67 1.393(8) . ?
C66 H66 0.9300 . ?
C67 C68 1.476(8) . ?
C68 C69 1.381(8) . ?
C69 C70 1.446(10) . ?
C69 C71 1.451(8) . ?
C72 C73 1.408(7) . ?
C72 H72 0.9300 . ?
C73 C74 1.393(8) . ?
C74 C75 1.378(7) . ?
C74 H74 0.9300 . ?
C75 C76 1.381(8) . ?
C75 C79 1.544(8) . ?
C76 C77 1.436(7) . ?
C77 C78 1.367(8) . ?
C78 C80 1.440(7) . ?
C78 C79 1.548(7) . ?
C79 C82 1.545(8) . ?
C79 C94 1.543(9) . ?
C80 C106 1.404(8) . ?
C80 C81 1.421(7) . ?
C81 C106 1.391(7) 2_667 ?
C82 C83 1.362(10) . ?
C82 C87 1.393(9) . ?
C83 C84 1.377(10) . ?
C83 H83 0.9300 . ?
C84 C85 1.367(12) . ?
C84 H84 0.9300 . ?
C85 C86 1.355(12) . ?
C85 C88A 1.524(16) . ?
C85 C88B 1.555(16) . ?
C86 C87 1.429(10) . ?
C86 H86 0.9300 . ?
C87 H87 0.9300 . ?
C88A C89A 1.504(15) . ?
C88A H88A 0.9700 . ?
C88A H88B 0.9700 . ?
C88B C89B 1.521(15) . ?
C88B H88C 0.9700 . ?
C88B H88D 0.9700 . ?
C89A C90A 1.513(15) . ?
C89A H89A 0.9700 . ?
C89A H89B 0.9700 . ?
C89B C90B 1.502(15) . ?
C89B H89C 0.9700 . ?
C89B H89D 0.9700 . ?
C90A C91A 1.527(14) . ?
C90A H90A 0.9700 . ?
C90A H90B 0.9700 . ?
C90B C91B 1.538(14) . ?
C90B H90C 0.9700 . ?
C90B H90D 0.9700 . ?
C91A C92A 1.494(15) . ?
C91A H91A 0.9700 . ?
C91A H91B 0.9700 . ?
C91B C92B 1.470(15) . ?
C91B H91C 0.9700 . ?
C91B H91D 0.9700 . ?
C92A C93A 1.553(16) . ?
C92A H92A 0.9700 . ?
C92A H92B 0.9700 . ?
C92B C93B 1.540(19) . ?
C92B H92C 0.9700 . ?
C92B H92D 0.9700 . ?
C93A H93A 0.9600 . ?
C93A H93B 0.9600 . ?
C93A H93C 0.9600 . ?
C93B H93D 0.9600 . ?
C93B H93E 0.9600 . ?
C93B H93F 0.9600 . ?
C94 C99 1.368(9) . ?
C94 C95 1.384(9) . ?
C95 C96 1.380(11) . ?
C95 H95 0.9300 . ?
C96 C97 1.385(16) . ?
C96 H96 0.9300 . ?
C97 C98 1.396(17) . ?
C97 C200 1.484(19) . ?
C97 C100 1.601(14) . ?
C98 C99 1.391(12) . ?
C98 H98 0.9300 . ?
C99 H99 0.9300 . ?
C100 C101 1.475(15) . ?
C100 H10A 0.9700 . ?
C100 H10B 0.9700 . ?
C101 C102 1.599(14) . ?
C101 H10C 0.9700 . ?
C101 H10D 0.9700 . ?
C102 C103 1.544(15) . ?
C102 H10E 0.9700 . ?
C102 H10F 0.9700 . ?
C103 C104 1.526(15) . ?
C103 H10G 0.9700 . ?
C103 H10H 0.9700 . ?
C104 C105 1.455(16) . ?
C104 H10I 0.9700 . ?
C104 H10J 0.9700 . ?
C105 H10K 0.9600 . ?
C105 H10L 0.9600 . ?
C105 H10M 0.9600 . ?
C106 C81 1.391(7) 2_667 ?
C106 C107 1.513(8) . ?
C107 C108 1.437(11) . ?
C108 C109 1.496(10) . ?
C108 H108 0.9300 . ?
C109 C110 1.337(14) . ?
C109 H109 0.9300 . ?
C110 C111 1.599(13) . ?
C111 C212 1.581(15) . ?
C111 C112 1.592(17) . ?
C111 H11A 0.9700 . ?
C111 H11B 0.9700 . ?
C111 H11C 0.9700 . ?
C111 H11D 0.9700 . ?
C112 C113 1.486(16) . ?
C112 C115 1.510(15) . ?
C112 H112 0.9800 . ?
C113 C114 1.499(17) . ?
C113 H11E 0.9700 . ?
C113 H11F 0.9700 . ?
C114 H11G 0.9600 . ?
C114 H11H 0.9600 . ?
C114 H11I 0.9600 . ?
C115 C116 1.545(17) . ?
C115 H11J 0.9700 . ?
C115 H11K 0.9700 . ?
C116 C117 1.502(17) . ?
C116 H11L 0.9700 . ?
C116 H11M 0.9700 . ?
C117 C118 1.508(17) . ?
C117 H11N 0.9700 . ?
C117 H11O 0.9700 . ?
C118 H11P 0.9600 . ?
C118 H11Q 0.9600 . ?
C118 H11R 0.9600 . ?
C200 C201 1.530(19) . ?
C200 H20A 0.9700 . ?
C200 H20B 0.9700 . ?
C201 C202 1.582(19) . ?
C201 H20C 0.9700 . ?
C201 H20D 0.9700 . ?
C202 C203 1.489(19) . ?
C202 H20E 0.9700 . ?
C202 H20F 0.9700 . ?
C203 C204 1.518(19) . ?
C203 H20G 0.9700 . ?
C203 H20H 0.9700 . ?
C204 C205 1.488(19) . ?
C204 H20I 0.9700 . ?
C204 H20J 0.9700 . ?
C205 H20M 0.9600 . ?
C205 H20K 0.9600 . ?
C205 H20L 0.9600 . ?
C212 C215 1.447(16) . ?
C212 C213 1.567(16) . ?
C212 H212 0.9800 . ?
C213 C214 1.535(17) . ?
C213 H21A 0.9700 . ?
C213 H21B 0.9700 . ?
C214 H21C 0.9600 . ?
C214 H21D 0.9600 . ?
C214 H21E 0.9600 . ?
C215 C216 1.618(16) . ?
C215 H21F 0.9700 . ?
C215 H21G 0.9700 . ?
C216 C217 1.524(17) . ?
C216 H21H 0.9700 . ?
C216 H21I 0.9700 . ?
C217 C218 1.476(17) . ?
C217 H21J 0.9700 . ?
C217 H21K 0.9700 . ?
C218 H21L 0.9600 . ?
C218 H21M 0.9600 . ?
C218 H21N 0.9600 . ?

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 Se1 C23 84.9(2) 2_676 . ?
C17 S1 C14 89.9(2) . . ?
C48 S2 C51 94.0(4) . . ?
C13 C1 C9 125.4(5) . . ?
C13 C1 C2 126.7(5) . . ?
C9 C1 C2 107.7(4) . . ?
O1 C2 C1 128.0(5) . . ?
O1 C2 C3 125.2(5) . . ?
C1 C2 C3 106.8(5) . . ?
C4 C3 C8 123.2(5) . . ?
C4 C3 C2 127.7(5) . . ?
C8 C3 C2 109.1(5) . . ?
C3 C4 C5 117.2(6) . . ?
C3 C4 H4 121.4 . . ?
C5 C4 H4 121.4 . . ?
C6 C5 C4 120.1(5) . . ?
C6 C5 Cl2 121.2(4) . . ?
C4 C5 Cl2 118.7(5) . . ?
C7 C6 C5 122.1(5) . . ?
C7 C6 Cl1 117.5(5) . . ?
C5 C6 Cl1 120.3(5) . . ?
C6 C7 C8 118.2(6) . . ?
C6 C7 H7 120.9 . . ?
C8 C7 H7 120.9 . . ?
C3 C8 C7 119.3(5) . . ?
C3 C8 C9 109.0(4) . . ?
C7 C8 C9 131.7(5) . . ?
C10 C9 C1 128.4(5) . . ?
C10 C9 C8 124.4(5) . . ?
C1 C9 C8 107.2(5) . . ?
C9 C10 C12 123.1(6) . . ?
C9 C10 C11 124.6(5) . . ?
C12 C10 C11 112.3(6) . . ?
N1 C11 C10 178.5(9) . . ?
N2 C12 C10 176.9(11) . . ?
C1 C13 C14 133.3(5) . . ?
C1 C13 H13 113.4 . . ?
C14 C13 H13 113.4 . . ?
C15 C14 C13 120.8(5) . . ?
C15 C14 S1 111.1(4) . . ?
C13 C14 S1 128.0(4) . . ?
C16 C15 C14 112.8(5) . . ?
C16 C15 H15 123.6 . . ?
C14 C15 H15 123.6 . . ?
C15 C16 C17 112.0(4) . . ?
C15 C16 C20 137.2(5) . . ?
C17 C16 C20 110.8(4) . . ?
C16 C17 C18 109.2(4) . . ?
C16 C17 S1 114.2(4) . . ?
C18 C17 S1 136.5(4) . . ?
C19 C18 C17 110.1(5) . . ?
C19 C18 Se1 115.9(4) . 2_676 ?
C17 C18 Se1 134.0(4) . 2_676 ?
C18 C19 C21 113.6(5) . . ?
C18 C19 C20 110.4(4) . . ?
C21 C19 C20 136.0(4) . . ?
C36 C20 C16 109.9(4) . . ?
C36 C20 C24 115.6(4) . . ?
C16 C20 C24 107.2(4) . . ?
C36 C20 C19 112.9(4) . . ?
C16 C20 C19 99.0(4) . . ?
C24 C20 C19 110.6(4) . . ?
C22 C21 C23 117.0(4) . 2_676 ?
C22 C21 C19 131.0(5) . . ?
C23 C21 C19 112.0(4) 2_676 . ?
C23 C22 C21 116.9(5) . . ?
C23 C22 C48 116.4(4) . . ?
C21 C22 C48 126.7(4) . . ?
C22 C23 C21 126.1(4) . 2_676 ?
C22 C23 Se1 120.3(4) . . ?
C21 C23 Se1 113.6(3) 2_676 . ?
C29 C24 C25 117.3(6) . . ?
C29 C24 C20 123.0(5) . . ?
C25 C24 C20 119.6(5) . . ?
C26 C25 C24 120.5(6) . . ?
C26 C25 H25 119.7 . . ?
C24 C25 H25 119.7 . . ?
C27 C26 C25 121.8(6) . . ?
C27 C26 H26 119.1 . . ?
C25 C26 H26 119.1 . . ?
C26 C27 C28 117.2(6) . . ?
C26 C27 C30A 123(3) . . ?
C28 C27 C30A 119(3) . . ?
C26 C27 C30B 121.8(10) . . ?
C28 C27 C30B 121.0(10) . . ?
C27 C28 C29 121.1(6) . . ?
C27 C28 H28 119.4 . . ?
C29 C28 H28 119.4 . . ?
C24 C29 C28 121.8(6) . . ?
C24 C29 H29 119.1 . . ?
C28 C29 H29 119.1 . . ?
C31A C30A C27 113(2) . . ?
C31A C30A H30A 109.0 . . ?
C27 C30A H30A 109.0 . . ?
C31A C30A H30B 109.0 . . ?
C27 C30A H30B 109.0 . . ?
H30A C30A H30B 107.8 . . ?
C27 C30B C31B 112.2(9) . . ?
C27 C30B H30C 109.2 . . ?
C31B C30B H30C 109.2 . . ?
C27 C30B H30D 109.2 . . ?
C31B C30B H30D 109.2 . . ?
H30C C30B H30D 107.9 . . ?
C30A C31A C32A 113(2) . . ?
C30A C31A H31A 108.9 . . ?
C32A C31A H31A 108.9 . . ?
C30A C31A H31B 108.9 . . ?
C32A C31A H31B 108.9 . . ?
H31A C31A H31B 107.7 . . ?
C30B C31B C32B 110.1(11) . . ?
C30B C31B H31C 109.6 . . ?
C32B C31B H31C 109.6 . . ?
C30B C31B H31D 109.6 . . ?
C32B C31B H31D 109.6 . . ?
H31C C31B H31D 108.2 . . ?
C33A C32A C31A 113(2) . . ?
C33A C32A H32A 109.0 . . ?
C31A C32A H32A 109.0 . . ?
C33A C32A H32B 109.0 . . ?
C31A C32A H32B 109.0 . . ?
H32A C32A H32B 107.8 . . ?
C33B C32B C31B 114.1(11) . . ?
C33B C32B H32C 108.7 . . ?
C31B C32B H32C 108.7 . . ?
C33B C32B H32D 108.7 . . ?
C31B C32B H32D 108.7 . . ?
H32C C32B H32D 107.6 . . ?
C34A C33A C32A 116(2) . . ?
C34A C33A H33A 108.4 . . ?
C32A C33A H33A 108.4 . . ?
C34A C33A H33B 108.4 . . ?
C32A C33A H33B 108.4 . . ?
H33A C33A H33B 107.5 . . ?
C32B C33B C34B 115.6(14) . . ?
C32B C33B H33C 108.4 . . ?
C34B C33B H33C 108.4 . . ?
C32B C33B H33D 108.4 . . ?
C34B C33B H33D 108.4 . . ?
H33C C33B H33D 107.4 . . ?
C33A C34A C35A 115(2) . . ?
C33A C34A H34A 108.4 . . ?
C35A C34A H34A 108.4 . . ?
C33A C34A H34B 108.4 . . ?
C35A C34A H34B 108.4 . . ?
H34A C34A H34B 107.5 . . ?
C33B C34B C35B 116.3(13) . . ?
C33B C34B H34C 108.2 . . ?
C35B C34B H34C 108.2 . . ?
C33B C34B H34D 108.2 . . ?
C35B C34B H34D 108.2 . . ?
H34C C34B H34D 107.4 . . ?
C34A C35A H35A 109.5 . . ?
C34A C35A H35B 109.5 . . ?
H35A C35A H35B 109.5 . . ?
C34A C35A H35C 109.5 . . ?
H35A C35A H35C 109.5 . . ?
H35B C35A H35C 109.5 . . ?
C34B C35B H35D 109.5 . . ?
C34B C35B H35E 109.5 . . ?
H35D C35B H35E 109.5 . . ?
C34B C35B H35F 109.5 . . ?
H35D C35B H35F 109.5 . . ?
H35E C35B H35F 109.5 . . ?
C41 C36 C37 117.3(6) . . ?
C41 C36 C20 124.9(6) . . ?
C37 C36 C20 117.8(5) . . ?
C36 C37 C38 122.5(6) . . ?
C36 C37 H37 118.7 . . ?
C38 C37 H37 118.7 . . ?
C37 C38 C39 122.6(9) . . ?
C37 C38 H38 118.7 . . ?
C39 C38 H38 118.7 . . ?
C40 C39 C38 114.8(12) . . ?
C40 C39 C42B 121.4(15) . . ?
C38 C39 C42B 123.9(16) . . ?
C40 C39 C42A 122(2) . . ?
C38 C39 C42A 124(2) . . ?
C41 C40 C39 126.7(10) . . ?
C41 C40 H40 116.6 . . ?
C39 C40 H40 116.6 . . ?
C40 C41 C36 116.1(7) . . ?
C40 C41 H41 122.0 . . ?
C36 C41 H41 122.0 . . ?
C43A C42A C39 111.9(19) . . ?
C43A C42A H42A 109.2 . . ?
C39 C42A H42A 109.2 . . ?
C43A C42A H42B 109.2 . . ?
C39 C42A H42B 109.2 . . ?
H42A C42A H42B 107.9 . . ?
C43B C42B C39 113.9(18) . . ?
C43B C42B H42C 108.8 . . ?
C39 C42B H42C 108.8 . . ?
C43B C42B H42D 108.8 . . ?
C39 C42B H42D 108.8 . . ?
H42C C42B H42D 107.7 . . ?
C42A C43A C44A 113.9(18) . . ?
C42A C43A H43A 108.8 . . ?
C44A C43A H43A 108.8 . . ?
C42A C43A H43B 108.8 . . ?
C44A C43A H43B 108.8 . . ?
H43A C43A H43B 107.7 . . ?
C42B C43B C44B 112.7(18) . . ?
C42B C43B H43C 109.1 . . ?
C44B C43B H43C 109.1 . . ?
C42B C43B H43D 109.1 . . ?
C44B C43B H43D 109.1 . . ?
H43C C43B H43D 107.8 . . ?
C43A C44A C45A 107.7(17) . . ?
C43A C44A H44A 110.2 . . ?
C45A C44A H44A 110.2 . . ?
C43A C44A H44B 110.2 . . ?
C45A C44A H44B 110.2 . . ?
H44A C44A H44B 108.5 . . ?
C43B C44B C45B 114.4(18) . . ?
C43B C44B H44C 108.7 . . ?
C45B C44B H44C 108.7 . . ?
C43B C44B H44D 108.7 . . ?
C45B C44B H44D 108.7 . . ?
H44C C44B H44D 107.6 . . ?
C44A C45A C46A 105.9(16) . . ?
C44A C45A H45A 110.6 . . ?
C46A C45A H45A 110.6 . . ?
C44A C45A H45B 110.6 . . ?
C46A C45A H45B 110.6 . . ?
H45A C45A H45B 108.7 . . ?
C46B C45B C44B 119(2) . . ?
C46B C45B H45C 107.5 . . ?
C44B C45B H45C 107.5 . . ?
C46B C45B H45D 107.5 . . ?
C44B C45B H45D 107.5 . . ?
H45C C45B H45D 107.0 . . ?
C47A C46A C45A 112.3(18) . . ?
C47A C46A H46A 109.2 . . ?
C45A C46A H46A 109.2 . . ?
C47A C46A H46B 109.2 . . ?
C45A C46A H46B 109.2 . . ?
H46A C46A H46B 107.9 . . ?
C45B C46B C47B 114.7(18) . . ?
C45B C46B H46C 108.6 . . ?
C47B C46B H46C 108.6 . . ?
C45B C46B H46D 108.6 . . ?
C47B C46B H46D 108.6 . . ?
H46C C46B H46D 107.6 . . ?
C46A C47A H47A 109.5 . . ?
C46A C47A H47B 109.5 . . ?
H47A C47A H47B 109.5 . . ?
C46A C47A H47C 109.5 . . ?
H47A C47A H47C 109.5 . . ?
H47B C47A H47C 109.5 . . ?
C46B C47B C55B 107(3) . 2_677 ?
C46B C47B H47D 109.5 . . ?
C55B C47B H47D 98.7 2_677 . ?
C46B C47B H47E 109.5 . . ?
C55B C47B H47E 13.2 2_677 . ?
H47D C47B H47E 109.5 . . ?
C46B C47B H47F 109.5 . . ?
C55B C47B H47F 121.5 2_677 . ?
H47D C47B H47F 109.5 . . ?
H47E C47B H47F 109.5 . . ?
C49 C48 C22 130.9(6) . . ?
C49 C48 S2 107.0(4) . . ?
C22 C48 S2 120.8(5) . . ?
C50 C49 C48 113.3(6) . . ?
C50 C49 H49 123.3 . . ?
C48 C49 H49 123.3 . . ?
C51 C50 C49 115.9(7) . . ?
C51 C50 H50 122.1 . . ?
C49 C50 H50 122.1 . . ?
C50 C51 C52 126.8(9) . . ?
C50 C51 S2 109.8(5) . . ?
C52 C51 S2 123.2(8) . . ?
C51 C52 C53B 115.8(11) . . ?
C51 C52 C53A 108.5(11) . . ?
C51 C52 H52A 110.0 . . ?
C53A C52 H52A 110.0 . . ?
C51 C52 H52B 110.0 . . ?
C53A C52 H52B 110.0 . . ?
H52A C52 H52B 108.4 . . ?
C51 C52 H52C 108.3 . . ?
C53B C52 H52C 108.3 . . ?
C51 C52 H52D 108.3 . . ?
C53B C52 H52D 108.3 . . ?
H52C C52 H52D 107.4 . . ?
C56A C53A C54A 118.0(17) . . ?
C56A C53A C52 114.9(17) . . ?
C54A C53A C52 103.0(16) . . ?
C56A C53A H53A 106.7 . . ?
C54A C53A H53A 106.7 . . ?
C52 C53A H53A 106.7 . . ?
C56B C53B C52 116.3(14) . . ?
C56B C53B C54B 110.6(15) . . ?
C52 C53B C54B 108.2(13) . . ?
C56B C53B H53B 107.1 . . ?
C52 C53B H53B 107.1 . . ?
C54B C53B H53B 107.1 . . ?
C55A C54A C53A 116(2) . . ?
C55A C54A H54A 108.2 . . ?
C53A C54A H54A 108.2 . . ?
C55A C54A H54B 108.2 . . ?
C53A C54A H54B 108.2 . . ?
H54A C54A H54B 107.3 . . ?
C55B C54B C53B 109.4(15) . . ?
C55B C54B H54C 109.8 . . ?
C53B C54B H54C 109.8 . . ?
C55B C54B H54D 109.8 . . ?
C53B C54B H54D 109.8 . . ?
H54C C54B H54D 108.2 . . ?
C54A C55A H55A 109.5 . . ?
C54A C55A H55B 109.5 . . ?
H55A C55A H55B 109.5 . . ?
C54A C55A H55C 109.5 . . ?
H55A C55A H55C 109.5 . . ?
H55B C55A H55C 109.5 . . ?
C54B C55B C47B 163(3) . 2_677 ?
C54B C55B H55D 109.5 . . ?
C47B C55B H55D 57.1 2_677 . ?
C54B C55B H55E 109.5 . . ?
C47B C55B H55E 70.4 2_677 . ?
H55D C55B H55E 109.5 . . ?
C54B C55B H55F 109.5 . . ?
C47B C55B H55F 85.4 2_677 . ?
H55D C55B H55F 109.5 . . ?
H55E C55B H55F 109.5 . . ?
C53A C56A C57A 124(2) . . ?
C53A C56A H56A 106.2 . . ?
C57A C56A H56A 106.2 . . ?
C53A C56A H56B 106.2 . . ?
C57A C56A H56B 106.2 . . ?
H56A C56A H56B 106.4 . . ?
C53B C56B C57B 113.3(16) . . ?
C53B C56B H56C 108.9 . . ?
C57B C56B H56C 108.9 . . ?
C53B C56B H56D 108.9 . . ?
C57B C56B H56D 108.9 . . ?
H56C C56B H56D 107.7 . . ?
C56A C57A C58A 116.5(19) . . ?
C56A C57A H57A 108.2 . . ?
C58A C57A H57A 108.2 . . ?
C56A C57A H57B 108.2 . . ?
C58A C57A H57B 108.2 . . ?
H57A C57A H57B 107.3 . . ?
C58B C57B C56B 114.5(18) . . ?
C58B C57B H57C 108.6 . . ?
C56B C57B H57C 108.6 . . ?
C58B C57B H57D 108.6 . . ?
C56B C57B H57D 108.6 . . ?
H57C C57B H57D 107.6 . . ?
C59A C58A C57A 120.1(19) . . ?
C59A C58A H58A 107.3 . . ?
C57A C58A H58A 107.3 . . ?
C59A C58A H58B 107.3 . . ?
C57A C58A H58B 107.3 . . ?
H58A C58A H58B 106.9 . . ?
C57B C58B C59B 117.6(19) . . ?
C57B C58B H58C 107.9 . . ?
C59B C58B H58C 107.9 . . ?
C57B C58B H58D 107.9 . . ?
C59B C58B H58D 107.9 . . ?
H58C C58B H58D 107.2 . . ?
C58A C59A H59A 109.5 . . ?
C58A C59A H59B 109.5 . . ?
H59A C59A H59B 109.5 . . ?
C58A C59A H59C 109.5 . . ?
H59A C59A H59C 109.5 . . ?
H59B C59A H59C 109.5 . . ?
C58B C59B H59D 109.5 . . ?
C58B C59B H59E 109.5 . . ?
H59D C59B H59E 109.5 . . ?
C58B C59B H59F 109.5 . . ?
H59D C59B H59F 109.5 . . ?
H59E C59B H59F 109.5 . . ?
C77 Se2 C81 84.9(2) . . ?
C76 S3 C73 90.0(3) . . ?
C110 S4 C107 89.4(5) . . ?
C72 C60 C68 126.2(5) . . ?
C72 C60 C61 125.9(5) . . ?
C68 C60 C61 107.8(5) . . ?
O2 C61 C60 127.3(5) . . ?
O2 C61 C62 126.2(5) . . ?
C60 C61 C62 106.5(5) . . ?
C63 C62 C67 122.5(5) . . ?
C63 C62 C61 128.1(5) . . ?
C67 C62 C61 109.4(5) . . ?
C62 C63 C64 118.3(6) . . ?
C62 C63 H63 120.9 . . ?
C64 C63 H63 120.9 . . ?
C65 C64 C63 120.0(6) . . ?
C65 C64 Cl4 120.4(5) . . ?
C63 C64 Cl4 119.6(6) . . ?
C64 C65 C66 122.4(6) . . ?
C64 C65 Cl3 120.8(6) . . ?
C66 C65 Cl3 116.7(5) . . ?
C65 C66 C67 117.9(6) . . ?
C65 C66 H66 121.0 . . ?
C67 C66 H66 121.0 . . ?
C66 C67 C62 118.9(6) . . ?
C66 C67 C68 132.2(6) . . ?
C62 C67 C68 109.0(5) . . ?
C69 C68 C60 127.6(6) . . ?
C69 C68 C67 125.0(5) . . ?
C60 C68 C67 107.3(5) . . ?
C68 C69 C70 124.2(5) . . ?
C68 C69 C71 122.2(6) . . ?
C70 C69 C71 113.6(6) . . ?
N3 C70 C69 178.5(7) . . ?
N4 C71 C69 174.9(9) . . ?
C60 C72 C73 134.2(6) . . ?
C60 C72 H72 112.9 . . ?
C73 C72 H72 112.9 . . ?
C74 C73 C72 120.8(5) . . ?
C74 C73 S3 110.6(4) . . ?
C72 C73 S3 128.5(5) . . ?
C75 C74 C73 113.4(5) . . ?
C75 C74 H74 123.3 . . ?
C73 C74 H74 123.3 . . ?
C74 C75 C76 112.0(5) . . ?
C74 C75 C79 137.4(5) . . ?
C76 C75 C79 110.6(5) . . ?
C75 C76 C77 109.0(5) . . ?
C75 C76 S3 113.9(4) . . ?
C77 C76 S3 137.2(5) . . ?
C78 C77 C76 110.3(5) . . ?
C78 C77 Se2 115.5(4) . . ?
C76 C77 Se2 134.1(4) . . ?
C77 C78 C80 114.2(5) . . ?
C77 C78 C79 110.3(5) . . ?
C80 C78 C79 135.4(5) . . ?
C75 C79 C82 108.1(5) . . ?
C75 C79 C94 105.5(5) . . ?
C82 C79 C94 117.9(5) . . ?
C75 C79 C78 99.5(4) . . ?
C82 C79 C78 112.4(5) . . ?
C94 C79 C78 111.4(5) . . ?
C106 C80 C81 116.7(5) . . ?
C106 C80 C78 131.3(5) . . ?
C81 C80 C78 111.9(5) . . ?
C106 C81 C80 126.0(5) 2_667 . ?
C106 C81 Se2 120.6(4) 2_667 . ?
C80 C81 Se2 113.4(4) . . ?
C83 C82 C87 118.2(7) . . ?
C83 C82 C79 119.0(6) . . ?
C87 C82 C79 122.8(7) . . ?
C82 C83 C84 122.2(8) . . ?
C82 C83 H83 118.9 . . ?
C84 C83 H83 118.9 . . ?
C85 C84 C83 121.6(9) . . ?
C85 C84 H84 119.2 . . ?
C83 C84 H84 119.2 . . ?
C86 C85 C84 117.0(7) . . ?
C86 C85 C88A 110.5(13) . . ?
C84 C85 C88A 131.8(14) . . ?
C86 C85 C88B 128.4(13) . . ?
C84 C85 C88B 113.9(13) . . ?
C85 C86 C87 123.0(8) . . ?
C85 C86 H86 118.5 . . ?
C87 C86 H86 118.5 . . ?
C82 C87 C86 117.8(8) . . ?
C82 C87 H87 121.1 . . ?
C86 C87 H87 121.1 . . ?
C89A C88A C85 114.1(13) . . ?
C89A C88A H88A 108.7 . . ?
C85 C88A H88A 108.7 . . ?
C89A C88A H88B 108.7 . . ?
C85 C88A H88B 108.7 . . ?
H88A C88A H88B 107.6 . . ?
C89B C88B C85 113.4(14) . . ?
C89B C88B H88C 108.9 . . ?
C85 C88B H88C 108.9 . . ?
C89B C88B H88D 108.9 . . ?
C85 C88B H88D 108.9 . . ?
H88C C88B H88D 107.7 . . ?
C88A C89A C90A 112.0(13) . . ?
C88A C89A H89A 109.2 . . ?
C90A C89A H89A 109.2 . . ?
C88A C89A H89B 109.2 . . ?
C90A C89A H89B 109.2 . . ?
H89A C89A H89B 107.9 . . ?
C90B C89B C88B 113.9(13) . . ?
C90B C89B H89C 108.8 . . ?
C88B C89B H89C 108.8 . . ?
C90B C89B H89D 108.8 . . ?
C88B C89B H89D 108.8 . . ?
H89C C89B H89D 107.7 . . ?
C89A C90A C91A 109.4(12) . . ?
C89A C90A H90A 109.8 . . ?
C91A C90A H90A 109.8 . . ?
C89A C90A H90B 109.8 . . ?
C91A C90A H90B 109.8 . . ?
H90A C90A H90B 108.2 . . ?
C89B C90B C91B 114.2(12) . . ?
C89B C90B H90C 108.7 . . ?
C91B C90B H90C 108.7 . . ?
C89B C90B H90D 108.7 . . ?
C91B C90B H90D 108.7 . . ?
H90C C90B H90D 107.6 . . ?
C92A C91A C90A 113.7(12) . . ?
C92A C91A H91A 108.8 . . ?
C90A C91A H91A 108.8 . . ?
C92A C91A H91B 108.8 . . ?
C90A C91A H91B 108.8 . . ?
H91A C91A H91B 107.7 . . ?
C92B C91B C90B 115.4(14) . . ?
C92B C91B H91C 108.4 . . ?
C90B C91B H91C 108.4 . . ?
C92B C91B H91D 108.4 . . ?
C90B C91B H91D 108.4 . . ?
H91C C91B H91D 107.5 . . ?
C91A C92A C93A 111.2(17) . . ?
C91A C92A H92A 109.4 . . ?
C93A C92A H92A 109.4 . . ?
C91A C92A H92B 109.4 . . ?
C93A C92A H92B 109.4 . . ?
H92A C92A H92B 108.0 . . ?
C91B C92B C93B 114.1(19) . . ?
C91B C92B H92C 108.7 . . ?
C93B C92B H92C 108.7 . . ?
C91B C92B H92D 108.7 . . ?
C93B C92B H92D 108.7 . . ?
H92C C92B H92D 107.6 . . ?
C92A C93A H93A 109.5 . . ?
C92A C93A H93B 109.5 . . ?
H93A C93A H93B 109.5 . . ?
C92A C93A H93C 109.5 . . ?
H93A C93A H93C 109.5 . . ?
H93B C93A H93C 109.5 . . ?
C92B C93B H93D 109.5 . . ?
C92B C93B H93E 109.5 . . ?
H93D C93B H93E 109.5 . . ?
C92B C93B H93F 109.5 . . ?
H93D C93B H93F 109.5 . . ?
H93E C93B H93F 109.5 . . ?
C99 C94 C95 116.9(8) . . ?
C99 C94 C79 121.5(6) . . ?
C95 C94 C79 121.1(6) . . ?
C96 C95 C94 121.9(8) . . ?
C96 C95 H95 119.1 . . ?
C94 C95 H95 119.1 . . ?
C95 C96 C97 122.1(10) . . ?
C95 C96 H96 118.9 . . ?
C97 C96 H96 118.9 . . ?
C98 C97 C96 115.2(12) . . ?
C98 C97 C200 125(3) . . ?
C96 C97 C200 119(3) . . ?
C98 C97 C100 123.0(15) . . ?
C96 C97 C100 118.5(15) . . ?
C97 C98 C99 122.3(10) . . ?
C97 C98 H98 118.8 . . ?
C99 C98 H98 118.8 . . ?
C94 C99 C98 121.3(8) . . ?
C94 C99 H99 119.4 . . ?
C98 C99 H99 119.4 . . ?
C101 C100 C97 111.4(12) . . ?
C101 C100 H10A 109.4 . . ?
C97 C100 H10A 109.4 . . ?
C101 C100 H10B 109.4 . . ?
C97 C100 H10B 109.4 . . ?
H10A C100 H10B 108.0 . . ?
C100 C101 C102 115.1(13) . . ?
C100 C101 H10C 108.5 . . ?
C102 C101 H10C 108.5 . . ?
C100 C101 H10D 108.5 . . ?
C102 C101 H10D 108.5 . . ?
H10C C101 H10D 107.5 . . ?
C103 C102 C101 115.7(13) . . ?
C103 C102 H10E 108.4 . . ?
C101 C102 H10E 108.4 . . ?
C103 C102 H10F 108.4 . . ?
C101 C102 H10F 108.4 . . ?
H10E C102 H10F 107.4 . . ?
C104 C103 C102 109.2(12) . . ?
C104 C103 H10G 109.8 . . ?
C102 C103 H10G 109.9 . . ?
C104 C103 H10H 109.9 . . ?
C102 C103 H10H 109.8 . . ?
H10G C103 H10H 108.3 . . ?
C105 C104 C103 113.4(14) . . ?
C105 C104 H10I 108.9 . . ?
C103 C104 H10I 108.9 . . ?
C105 C104 H10J 108.9 . . ?
C103 C104 H10J 108.9 . . ?
H10I C104 H10J 107.7 . . ?
C104 C105 H10K 109.5 . . ?
C104 C105 H10L 109.5 . . ?
H10K C105 H10L 109.5 . . ?
C104 C105 H10M 109.5 . . ?
H10K C105 H10M 109.5 . . ?
H10L C105 H10M 109.5 . . ?
C81 C106 C80 117.3(5) 2_667 . ?
C81 C106 C107 115.9(5) 2_667 . ?
C80 C106 C107 126.8(5) . . ?
C108 C107 C106 126.4(6) . . ?
C108 C107 S4 117.0(5) . . ?
C106 C107 S4 115.4(6) . . ?
C107 C108 C109 101.4(8) . . ?
C107 C108 H108 129.3 . . ?
C109 C108 H108 129.3 . . ?
C110 C109 C108 119.8(10) . . ?
C110 C109 H109 120.1 . . ?
C108 C109 H109 120.1 . . ?
C109 C110 C111 130.3(11) . . ?
C109 C110 S4 112.3(7) . . ?
C111 C110 S4 117.2(10) . . ?
C212 C111 C110 116.2(10) . . ?
C112 C111 C110 117.6(11) . . ?
C112 C111 H11A 107.9 . . ?
C110 C111 H11A 107.9 . . ?
C112 C111 H11B 107.9 . . ?
C110 C111 H11B 107.9 . . ?
H11A C111 H11B 107.2 . . ?
C212 C111 H11C 108.2 . . ?
C110 C111 H11C 108.2 . . ?
C212 C111 H11D 108.2 . . ?
C110 C111 H11D 108.2 . . ?
H11C C111 H11D 107.4 . . ?
C113 C112 C115 118.7(15) . . ?
C113 C112 C111 109.4(15) . . ?
C115 C112 C111 111.4(12) . . ?
C113 C112 H112 105.4 . . ?
C115 C112 H112 105.4 . . ?
C111 C112 H112 105.4 . . ?
C112 C113 C114 120.6(16) . . ?
C112 C113 H11E 107.2 . . ?
C114 C113 H11E 107.2 . . ?
C112 C113 H11F 107.2 . . ?
C114 C113 H11F 107.2 . . ?
H11E C113 H11F 106.8 . . ?
C113 C114 H11G 109.5 . . ?
C113 C114 H11H 109.5 . . ?
H11G C114 H11H 109.5 . . ?
C113 C114 H11I 109.5 . . ?
H11G C114 H11I 109.5 . . ?
H11H C114 H11I 109.5 . . ?
C112 C115 C116 114.8(14) . . ?
C112 C115 H11J 108.6 . . ?
C116 C115 H11J 108.6 . . ?
C112 C115 H11K 108.6 . . ?
C116 C115 H11K 108.6 . . ?
H11J C115 H11K 107.5 . . ?
C117 C116 C115 114.1(17) . . ?
C117 C116 H11L 108.7 . . ?
C115 C116 H11L 108.7 . . ?
C117 C116 H11M 108.7 . . ?
C115 C116 H11M 108.7 . . ?
H11L C116 H11M 107.6 . . ?
C116 C117 C118 116.6(17) . . ?
C116 C117 H11N 108.1 . . ?
C118 C117 H11N 108.1 . . ?
C116 C117 H11O 108.2 . . ?
C118 C117 H11O 108.1 . . ?
H11N C117 H11O 107.3 . . ?
C117 C118 H11P 109.5 . . ?
C117 C118 H11Q 109.5 . . ?
H11P C118 H11Q 109.5 . . ?
C117 C118 H11R 109.5 . . ?
H11P C118 H11R 109.5 . . ?
H11Q C118 H11R 109.5 . . ?
C97 C200 C201 120(2) . . ?
C97 C200 H20A 107.2 . . ?
C201 C200 H20A 107.2 . . ?
C97 C200 H20B 107.2 . . ?
C201 C200 H20B 107.2 . . ?
H20A C200 H20B 106.9 . . ?
C200 C201 C202 106.7(17) . . ?
C200 C201 H20C 110.4 . . ?
C202 C201 H20C 110.4 . . ?
C200 C201 H20D 110.4 . . ?
C202 C201 H20D 110.4 . . ?
H20C C201 H20D 108.6 . . ?
C203 C202 C201 116(2) . . ?
C203 C202 H20E 108.3 . . ?
C201 C202 H20E 108.3 . . ?
C203 C202 H20F 108.3 . . ?
C201 C202 H20F 108.3 . . ?
H20E C202 H20F 107.4 . . ?
C202 C203 C204 113.5(19) . . ?
C202 C203 H20G 108.9 . . ?
C204 C203 H20G 108.9 . . ?
C202 C203 H20H 108.9 . . ?
C204 C203 H20H 108.9 . . ?
H20G C203 H20H 107.7 . . ?
C205 C204 C203 112.5(18) . . ?
C205 C204 H20I 109.1 . . ?
C203 C204 H20I 109.1 . . ?
C205 C204 H20J 109.1 . . ?
C203 C204 H20J 109.1 . . ?
H20I C204 H20J 107.8 . . ?
C204 C205 H20M 109.5 . . ?
C204 C205 H20K 109.5 . . ?
H20M C205 H20K 109.5 . . ?
C204 C205 H20L 109.5 . . ?
H20M C205 H20L 109.5 . . ?
H20K C205 H20L 109.5 . . ?
C215 C212 C213 112.5(14) . . ?
C215 C212 C111 122.2(16) . . ?
C213 C212 C111 106.8(11) . . ?
C215 C212 H212 104.5 . . ?
C213 C212 H212 104.6 . . ?
C111 C212 H212 104.5 . . ?
C214 C213 C212 107.9(13) . . ?
C214 C213 H21A 110.2 . . ?
C212 C213 H21A 110.1 . . ?
C214 C213 H21B 110.1 . . ?
C212 C213 H21B 110.1 . . ?
H21A C213 H21B 108.4 . . ?
C213 C214 H21C 109.5 . . ?
C213 C214 H21D 109.4 . . ?
H21C C214 H21D 109.5 . . ?
C213 C214 H21E 109.5 . . ?
H21C C214 H21E 109.5 . . ?
H21D C214 H21E 109.5 . . ?
C212 C215 C216 115.7(15) . . ?
C212 C215 H21F 108.4 . . ?
C216 C215 H21F 108.3 . . ?
C212 C215 H21G 108.4 . . ?
C216 C215 H21G 108.4 . . ?
H21F C215 H21G 107.4 . . ?
C217 C216 C215 107.5(13) . . ?
C217 C216 H21H 110.2 . . ?
C215 C216 H21H 110.2 . . ?
C217 C216 H21I 110.2 . . ?
C215 C216 H21I 110.2 . . ?
H21H C216 H21I 108.5 . . ?
C218 C217 C216 114.0(16) . . ?
C218 C217 H21J 108.7 . . ?
C216 C217 H21J 108.8 . . ?
C218 C217 H21K 108.7 . . ?
C216 C217 H21K 108.7 . . ?
H21J C217 H21K 107.6 . . ?
C217 C218 H21L 109.5 . . ?
C217 C218 H21M 109.5 . . ?
H21L C218 H21M 109.5 . . ?
C217 C218 H21N 109.5 . . ?
H21L C218 H21N 109.5 . . ?
H21M C218 H21N 109.5 . . ?

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
C13 C1 C2 O1 -8.9(9) . . . . ?
C9 C1 C2 O1 176.6(6) . . . . ?
C13 C1 C2 C3 170.1(5) . . . . ?
C9 C1 C2 C3 -4.5(6) . . . . ?
O1 C2 C3 C4 2.5(9) . . . . ?
C1 C2 C3 C4 -176.5(5) . . . . ?
O1 C2 C3 C8 -179.7(5) . . . . ?
C1 C2 C3 C8 1.4(6) . . . . ?
C8 C3 C4 C5 0.0(9) . . . . ?
C2 C3 C4 C5 177.6(5) . . . . ?
C3 C4 C5 C6 -0.6(9) . . . . ?
C3 C4 C5 Cl2 179.8(4) . . . . ?
C4 C5 C6 C7 1.4(9) . . . . ?
Cl2 C5 C6 C7 -179.0(5) . . . . ?
C4 C5 C6 Cl1 179.7(4) . . . . ?
Cl2 C5 C6 Cl1 -0.7(7) . . . . ?
C5 C6 C7 C8 -1.5(9) . . . . ?
Cl1 C6 C7 C8 -179.9(4) . . . . ?
C4 C3 C8 C7 -0.2(8) . . . . ?
C2 C3 C8 C7 -178.2(5) . . . . ?
C4 C3 C8 C9 -179.8(5) . . . . ?
C2 C3 C8 C9 2.2(6) . . . . ?
C6 C7 C8 C3 1.0(8) . . . . ?
C6 C7 C8 C9 -179.6(6) . . . . ?
C13 C1 C9 C10 13.1(10) . . . . ?
C2 C1 C9 C10 -172.3(6) . . . . ?
C13 C1 C9 C8 -168.9(5) . . . . ?
C2 C1 C9 C8 5.7(6) . . . . ?
C3 C8 C9 C10 173.2(6) . . . . ?
C7 C8 C9 C10 -6.4(10) . . . . ?
C3 C8 C9 C1 -5.0(6) . . . . ?
C7 C8 C9 C1 175.5(6) . . . . ?
C1 C9 C10 C12 -178.2(7) . . . . ?
C8 C9 C10 C12 4.1(11) . . . . ?
C1 C9 C10 C11 2.2(11) . . . . ?
C8 C9 C10 C11 -175.5(7) . . . . ?
C9 C1 C13 C14 -179.5(5) . . . . ?
C2 C1 C13 C14 6.9(10) . . . . ?
C1 C13 C14 C15 -176.5(5) . . . . ?
C1 C13 C14 S1 6.6(9) . . . . ?
C17 S1 C14 C15 -1.7(4) . . . . ?
C17 S1 C14 C13 175.4(5) . . . . ?
C13 C14 C15 C16 -176.9(5) . . . . ?
S1 C14 C15 C16 0.5(6) . . . . ?
C14 C15 C16 C17 1.5(7) . . . . ?
C14 C15 C16 C20 179.4(6) . . . . ?
C15 C16 C17 C18 173.7(5) . . . . ?
C20 C16 C17 C18 -4.8(6) . . . . ?
C15 C16 C17 S1 -2.9(6) . . . . ?
C20 C16 C17 S1 178.6(4) . . . . ?
C14 S1 C17 C16 2.6(4) . . . . ?
C14 S1 C17 C18 -172.6(6) . . . . ?
C16 C17 C18 C19 0.0(7) . . . . ?
S1 C17 C18 C19 175.4(5) . . . . ?
C16 C17 C18 Se1 -177.8(5) . . . 2_676 ?
S1 C17 C18 Se1 -2.4(10) . . . 2_676 ?
C17 C18 C19 C21 -176.6(5) . . . . ?
Se1 C18 C19 C21 1.7(6) 2_676 . . . ?
C17 C18 C19 C20 4.7(6) . . . . ?
Se1 C18 C19 C20 -177.0(4) 2_676 . . . ?
C15 C16 C20 C36 -52.5(8) . . . . ?
C17 C16 C20 C36 125.5(5) . . . . ?
C15 C16 C20 C24 74.0(8) . . . . ?
C17 C16 C20 C24 -108.1(5) . . . . ?
C15 C16 C20 C19 -171.0(6) . . . . ?
C17 C16 C20 C19 7.0(6) . . . . ?
C18 C19 C20 C36 -123.2(5) . . . . ?
C21 C19 C20 C36 58.6(8) . . . . ?
C18 C19 C20 C16 -6.9(6) . . . . ?
C21 C19 C20 C16 174.8(6) . . . . ?
C18 C19 C20 C24 105.4(5) . . . . ?
C21 C19 C20 C24 -72.9(8) . . . . ?
C18 C19 C21 C22 178.5(6) . . . . ?
C20 C19 C21 C22 -3.3(11) . . . . ?
C18 C19 C21 C23 -1.5(7) . . . 2_676 ?
C20 C19 C21 C23 176.7(6) . . . 2_676 ?
C23 C21 C22 C23 0.2(8) 2_676 . . . ?
C19 C21 C22 C23 -179.8(5) . . . . ?
C23 C21 C22 C48 -179.6(5) 2_676 . . . ?
C19 C21 C22 C48 0.4(10) . . . . ?
C21 C22 C23 C21 -0.2(9) . . . 2_676 ?
C48 C22 C23 C21 179.7(5) . . . 2_676 ?
C21 C22 C23 Se1 -179.2(4) . . . . ?
C48 C22 C23 Se1 0.6(7) . . . . ?
C18 Se1 C23 C22 179.0(5) 2_676 . . . ?
C18 Se1 C23 C21 -0.2(4) 2_676 . . 2_676 ?
C36 C20 C24 C29 -125.6(5) . . . . ?
C16 C20 C24 C29 111.4(5) . . . . ?
C19 C20 C24 C29 4.4(7) . . . . ?
C36 C20 C24 C25 57.3(6) . . . . ?
C16 C20 C24 C25 -65.7(6) . . . . ?
C19 C20 C24 C25 -172.7(4) . . . . ?
C29 C24 C25 C26 5.2(8) . . . . ?
C20 C24 C25 C26 -177.5(5) . . . . ?
C24 C25 C26 C27 -1.1(9) . . . . ?
C25 C26 C27 C28 -3.3(9) . . . . ?
C25 C26 C27 C30A 169.9(16) . . . . ?
C25 C26 C27 C30B 174.7(7) . . . . ?
C26 C27 C28 C29 3.6(9) . . . . ?
C30A C27 C28 C29 -169.9(14) . . . . ?
C30B C27 C28 C29 -174.5(7) . . . . ?
C25 C24 C29 C28 -5.1(8) . . . . ?
C20 C24 C29 C28 177.8(5) . . . . ?
C27 C28 C29 C24 0.7(9) . . . . ?
C26 C27 C30A C31A -57(4) . . . . ?
C28 C27 C30A C31A 116(4) . . . . ?
C26 C27 C30B C31B -102.9(15) . . . . ?
C28 C27 C30B C31B 75.1(15) . . . . ?
C27 C30A C31A C32A -66(5) . . . . ?
C27 C30B C31B C32B 67.7(18) . . . . ?
C30A C31A C32A C33A -173(3) . . . . ?
C30B C31B C32B C33B 168.7(13) . . . . ?
C31A C32A C33A C34A -118(5) . . . . ?
C31B C32B C33B C34B 175.2(16) . . . . ?
C32A C33A C34A C35A -133(5) . . . . ?
C32B C33B C34B C35B 179.1(19) . . . . ?
C16 C20 C36 C41 119.2(5) . . . . ?
C24 C20 C36 C41 -2.4(7) . . . . ?
C19 C20 C36 C41 -131.3(5) . . . . ?
C16 C20 C36 C37 -58.5(6) . . . . ?
C24 C20 C36 C37 179.9(4) . . . . ?
C19 C20 C36 C37 51.0(6) . . . . ?
C41 C36 C37 C38 -1.1(8) . . . . ?
C20 C36 C37 C38 176.7(5) . . . . ?
C36 C37 C38 C39 0.2(12) . . . . ?
C37 C38 C39 C40 1.0(17) . . . . ?
C37 C38 C39 C42B 179.8(19) . . . . ?
C37 C38 C39 C42A -178.5(16) . . . . ?
C38 C39 C40 C41 -1.1(19) . . . . ?
C42B C39 C40 C41 179.9(18) . . . . ?
C42A C39 C40 C41 178.3(15) . . . . ?
C39 C40 C41 C36 0.2(13) . . . . ?
C37 C36 C41 C40 0.9(7) . . . . ?
C20 C36 C41 C40 -176.7(5) . . . . ?
C40 C39 C42A C43A -101(3) . . . . ?
C38 C39 C42A C43A 78(4) . . . . ?
C40 C39 C42B C43B 1(3) . . . . ?
C38 C39 C42B C43B -177.3(16) . . . . ?
C39 C42A C43A C44A 173(3) . . . . ?
C39 C42B C43B C44B -93(3) . . . . ?
C42A C43A C44A C45A -127(3) . . . . ?
C42B C43B C44B C45B 163(2) . . . . ?
C43A C44A C45A C46A 93(3) . . . . ?
C43B C44B C45B C46B 104(3) . . . . ?
C44A C45A C46A C47A -137(3) . . . . ?
C44B C45B C46B C47B 107(3) . . . . ?
C45B C46B C47B C55B -119(3) . . . 2_677 ?
C23 C22 C48 C49 -92.0(7) . . . . ?
C21 C22 C48 C49 87.8(8) . . . . ?
C23 C22 C48 S2 73.2(6) . . . . ?
C21 C22 C48 S2 -107.0(6) . . . . ?
C51 S2 C48 C49 -1.7(4) . . . . ?
C51 S2 C48 C22 -170.1(5) . . . . ?
C22 C48 C49 C50 169.5(5) . . . . ?
S2 C48 C49 C50 2.7(6) . . . . ?
C48 C49 C50 C51 -2.7(9) . . . . ?
C49 C50 C51 C52 -174.2(7) . . . . ?
C49 C50 C51 S2 1.3(9) . . . . ?
C48 S2 C51 C50 0.3(6) . . . . ?
C48 S2 C51 C52 176.0(6) . . . . ?
C50 C51 C52 C53B 57.5(16) . . . . ?
S2 C51 C52 C53B -117.5(14) . . . . ?
C50 C51 C52 C53A 63.1(14) . . . . ?
S2 C51 C52 C53A -111.8(12) . . . . ?
C51 C52 C53A C56A -139(2) . . . . ?
C51 C52 C53A C54A 91(2) . . . . ?
C51 C52 C53B C56B 43(2) . . . . ?
C51 C52 C53B C54B 168.5(18) . . . . ?
C56A C53A C54A C55A 106(4) . . . . ?
C52 C53A C54A C55A -126(3) . . . . ?
C56B C53B C54B C55B 105(3) . . . . ?
C52 C53B C54B C55B -23(3) . . . . ?
C53B C54B C55B C47B 158(11) . . . 2_677 ?
C54A C53A C56A C57A -26(4) . . . . ?
C52 C53A C56A C57A -147(2) . . . . ?
C52 C53B C56B C57B 60(3) . . . . ?
C54B C53B C56B C57B -64(3) . . . . ?
C53A C56A C57A C58A 115(4) . . . . ?
C53B C56B C57B C58B 151(2) . . . . ?
C56A C57A C58A C59A 164(3) . . . . ?
C56B C57B C58B C59B 78(4) . . . . ?
C72 C60 C61 O2 6.6(9) . . . . ?
C68 C60 C61 O2 -177.1(5) . . . . ?
C72 C60 C61 C62 -172.9(5) . . . . ?
C68 C60 C61 C62 3.5(6) . . . . ?
O2 C61 C62 C63 -0.9(9) . . . . ?
C60 C61 C62 C63 178.5(5) . . . . ?
O2 C61 C62 C67 178.4(5) . . . . ?
C60 C61 C62 C67 -2.1(6) . . . . ?
C67 C62 C63 C64 0.4(9) . . . . ?
C61 C62 C63 C64 179.7(5) . . . . ?
C62 C63 C64 C65 -0.1(9) . . . . ?
C62 C63 C64 Cl4 -179.5(4) . . . . ?
C63 C64 C65 C66 0.1(10) . . . . ?
Cl4 C64 C65 C66 179.4(5) . . . . ?
C63 C64 C65 Cl3 -178.2(5) . . . . ?
Cl4 C64 C65 Cl3 1.1(8) . . . . ?
C64 C65 C66 C67 -0.3(10) . . . . ?
Cl3 C65 C66 C67 178.1(5) . . . . ?
C65 C66 C67 C62 0.6(9) . . . . ?
C65 C66 C67 C68 -179.5(6) . . . . ?
C63 C62 C67 C66 -0.7(8) . . . . ?
C61 C62 C67 C66 179.9(5) . . . . ?
C63 C62 C67 C68 179.4(5) . . . . ?
C61 C62 C67 C68 0.0(6) . . . . ?
C72 C60 C68 C69 -10.2(9) . . . . ?
C61 C60 C68 C69 173.5(5) . . . . ?
C72 C60 C68 C67 172.8(5) . . . . ?
C61 C60 C68 C67 -3.6(6) . . . . ?
C66 C67 C68 C69 5.2(10) . . . . ?
C62 C67 C68 C69 -174.9(5) . . . . ?
C66 C67 C68 C60 -177.7(6) . . . . ?
C62 C67 C68 C60 2.3(6) . . . . ?
C60 C68 C69 C70 1.2(10) . . . . ?
C67 C68 C69 C70 177.8(5) . . . . ?
C60 C68 C69 C71 -178.8(5) . . . . ?
C67 C68 C69 C71 -2.2(9) . . . . ?
C68 C60 C72 C73 -179.2(6) . . . . ?
C61 C60 C72 C73 -3.5(10) . . . . ?
C60 C72 C73 C74 173.5(6) . . . . ?
C60 C72 C73 S3 -8.6(10) . . . . ?
C76 S3 C73 C74 0.8(5) . . . . ?
C76 S3 C73 C72 -177.3(6) . . . . ?
C72 C73 C74 C75 179.4(5) . . . . ?
S3 C73 C74 C75 1.1(7) . . . . ?
C73 C74 C75 C76 -3.0(8) . . . . ?
C73 C74 C75 C79 177.4(7) . . . . ?
C74 C75 C76 C77 -176.0(6) . . . . ?
C79 C75 C76 C77 3.7(8) . . . . ?
C74 C75 C76 S3 3.6(7) . . . . ?
C79 C75 C76 S3 -176.7(4) . . . . ?
C73 S3 C76 C75 -2.5(5) . . . . ?
C73 S3 C76 C77 177.0(8) . . . . ?
C75 C76 C77 C78 -0.2(8) . . . . ?
S3 C76 C77 C78 -179.7(6) . . . . ?
C75 C76 C77 Se2 -179.0(6) . . . . ?
S3 C76 C77 Se2 1.5(12) . . . . ?
C81 Se2 C77 C78 0.2(6) . . . . ?
C81 Se2 C77 C76 179.0(7) . . . . ?
C76 C77 C78 C80 179.8(6) . . . . ?
Se2 C77 C78 C80 -1.1(8) . . . . ?
C76 C77 C78 C79 -3.4(8) . . . . ?
Se2 C77 C78 C79 175.6(5) . . . . ?
C74 C75 C79 C82 56.9(10) . . . . ?
C76 C75 C79 C82 -122.7(6) . . . . ?
C74 C75 C79 C94 -70.1(9) . . . . ?
C76 C75 C79 C94 110.3(6) . . . . ?
C74 C75 C79 C78 174.3(8) . . . . ?
C76 C75 C79 C78 -5.2(7) . . . . ?
C77 C78 C79 C75 5.1(7) . . . . ?
C80 C78 C79 C75 -179.1(7) . . . . ?
C77 C78 C79 C82 119.3(6) . . . . ?
C80 C78 C79 C82 -64.9(10) . . . . ?
C77 C78 C79 C94 -105.8(6) . . . . ?
C80 C78 C79 C94 70.0(9) . . . . ?
C77 C78 C80 C106 -179.2(7) . . . . ?
C79 C78 C80 C106 5.1(13) . . . . ?
C77 C78 C80 C81 1.7(9) . . . . ?
C79 C78 C80 C81 -174.0(7) . . . . ?
C106 C80 C81 C106 -1.1(11) . . . 2_667 ?
C78 C80 C81 C106 178.2(6) . . . 2_667 ?
C106 C80 C81 Se2 179.2(5) . . . . ?
C78 C80 C81 Se2 -1.5(7) . . . . ?
C77 Se2 C81 C106 -179.0(6) . . . 2_667 ?
C77 Se2 C81 C80 0.7(5) . . . . ?
C75 C79 C82 C83 56.5(7) . . . . ?
C94 C79 C82 C83 176.0(6) . . . . ?
C78 C79 C82 C83 -52.3(8) . . . . ?
C75 C79 C82 C87 -121.9(6) . . . . ?
C94 C79 C82 C87 -2.5(8) . . . . ?
C78 C79 C82 C87 129.2(6) . . . . ?
C87 C82 C83 C84 2.8(11) . . . . ?
C79 C82 C83 C84 -175.7(6) . . . . ?
C82 C83 C84 C85 -0.9(13) . . . . ?
C83 C84 C85 C86 -1.4(13) . . . . ?
C83 C84 C85 C88A -171.2(11) . . . . ?
C83 C84 C85 C88B 170.2(9) . . . . ?
C84 C85 C86 C87 1.7(13) . . . . ?
C88A C85 C86 C87 173.5(8) . . . . ?
C88B C85 C86 C87 -168.5(10) . . . . ?
C83 C82 C87 C86 -2.4(9) . . . . ?
C79 C82 C87 C86 176.0(6) . . . . ?
C85 C86 C87 C82 0.2(11) . . . . ?
C86 C85 C88A C89A 75.0(18) . . . . ?
C84 C85 C88A C89A -114.8(17) . . . . ?
C86 C85 C88B C89B 59(2) . . . . ?
C84 C85 C88B C89B -111.5(16) . . . . ?
C85 C88A C89A C90A 59(2) . . . . ?
C85 C88B C89B C90B 70(2) . . . . ?
C88A C89A C90A C91A 168.8(17) . . . . ?
C88B C89B C90B C91B 179.7(16) . . . . ?
C89A C90A C91A C92A 177.4(19) . . . . ?
C89B C90B C91B C92B -75(2) . . . . ?
C90A C91A C92A C93A 176(2) . . . . ?
C90B C91B C92B C93B 176(2) . . . . ?
C75 C79 C94 C99 -103.4(7) . . . . ?
C82 C79 C94 C99 135.8(6) . . . . ?
C78 C79 C94 C99 3.6(8) . . . . ?
C75 C79 C94 C95 68.2(7) . . . . ?
C82 C79 C94 C95 -52.6(8) . . . . ?
C78 C79 C94 C95 175.3(5) . . . . ?
C99 C94 C95 C96 -1.8(10) . . . . ?
C79 C94 C95 C96 -173.8(6) . . . . ?
C94 C95 C96 C97 -2.6(14) . . . . ?
C95 C96 C97 C98 6.3(17) . . . . ?
C95 C96 C97 C200 -162.9(18) . . . . ?
C95 C96 C97 C100 166.2(11) . . . . ?
C96 C97 C98 C99 -6.1(19) . . . . ?
C200 C97 C98 C99 162.4(19) . . . . ?
C100 C97 C98 C99 -164.9(11) . . . . ?
C95 C94 C99 C98 2.0(12) . . . . ?
C79 C94 C99 C98 174.0(7) . . . . ?
C97 C98 C99 C94 2.1(16) . . . . ?
C98 C97 C100 C101 -72(2) . . . . ?
C96 C97 C100 C101 129.9(17) . . . . ?
C97 C100 C101 C102 -176.9(15) . . . . ?
C100 C101 C102 C103 71(2) . . . . ?
C101 C102 C103 C104 72.4(19) . . . . ?
C102 C103 C104 C105 54(2) . . . . ?
C81 C80 C106 C81 1.0(10) . . . 2_667 ?
C78 C80 C106 C81 -178.1(7) . . . 2_667 ?
C81 C80 C106 C107 -177.2(7) . . . . ?
C78 C80 C106 C107 3.7(12) . . . . ?
C81 C106 C107 C108 87.2(8) 2_667 . . . ?
C80 C106 C107 C108 -94.6(9) . . . . ?
C81 C106 C107 S4 -79.9(7) 2_667 . . . ?
C80 C106 C107 S4 98.4(7) . . . . ?
C110 S4 C107 C108 3.1(6) . . . . ?
C110 S4 C107 C106 171.5(5) . . . . ?
C106 C107 C108 C109 -170.4(6) . . . . ?
S4 C107 C108 C109 -3.5(7) . . . . ?
C107 C108 C109 C110 2.5(11) . . . . ?
C108 C109 C110 C111 173.6(8) . . . . ?
C108 C109 C110 S4 -0.4(12) . . . . ?
C107 S4 C110 C109 -1.4(8) . . . . ?
C107 S4 C110 C111 -176.3(7) . . . . ?
C109 C110 C111 C212 -94.0(18) . . . . ?
S4 C110 C111 C212 79.8(15) . . . . ?
C109 C110 C111 C112 -126.9(16) . . . . ?
S4 C110 C111 C112 46.9(16) . . . . ?
C110 C111 C112 C113 59(2) . . . . ?
C110 C111 C112 C115 -168.1(15) . . . . ?
C115 C112 C113 C114 26(4) . . . . ?
C111 C112 C113 C114 155(3) . . . . ?
C113 C112 C115 C116 99(3) . . . . ?
C111 C112 C115 C116 -30(3) . . . . ?
C112 C115 C116 C117 -158(2) . . . . ?
C115 C116 C117 C118 -155(3) . . . . ?
C98 C97 C200 C201 -86(6) . . . . ?
C96 C97 C200 C201 82(6) . . . . ?
C97 C200 C201 C202 176(5) . . . . ?
C200 C201 C202 C203 178(4) . . . . ?
C201 C202 C203 C204 -88(5) . . . . ?
C202 C203 C204 C205 9(6) . . . . ?
C110 C111 C212 C215 34(3) . . . . ?
C110 C111 C212 C213 165.9(14) . . . . ?
C215 C212 C213 C214 89(2) . . . . ?
C111 C212 C213 C214 -48(2) . . . . ?
C213 C212 C215 C216 65(2) . . . . ?
C111 C212 C215 C216 -166.3(18) . . . . ?
C212 C215 C216 C217 113(2) . . . . ?
C215 C216 C217 C218 67(2) . . . . ?

_refine_diff_density_max         1.350
_refine_diff_density_min         -0.746
_refine_diff_density_rms         0.084



