# Supplementary Information (SI) for Energy & Environmental Science.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_wwk1
_database_code_depnum_ccdc_archive 'CCDC 2358301'
loop_
_audit_author_name
_audit_author_address
'Wenkui Wei'
;South China University of Technology
China
;
_audit_update_record             
;
2024-05-26 deposited with the CCDC.	2024-08-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C73.67 H61.33 Cl2.67 N7.67 O3.33 S3.33'
_chemical_formula_weight         1308.70

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'I 1 2/a 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   20.0971(2)
_cell_length_b                   24.3131(2)
_cell_length_c                   56.2506(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.0190(10)
_cell_angle_gamma                90.00
_cell_volume                     27485.3(4)
_cell_formula_units_Z            12
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    51254
_cell_measurement_theta_min      2.8350
_cell_measurement_theta_max      73.2200

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    0.949
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             8188
_exptl_absorpt_coefficient_mu    1.843
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.82189
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   multi-scan

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'XtaLAB AFC12 (RCD3): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            149382
_diffrn_reflns_av_R_equivalents  0.0393
_diffrn_reflns_av_sigmaI/netI    0.0263
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_limit_l_max       65
_diffrn_reflns_theta_min         2.85
_diffrn_reflns_theta_max         74.17
_reflns_number_total             26978
_reflns_number_gt                19629
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         26978
_refine_ls_number_parameters     1246
_refine_ls_number_restraints     127
_refine_ls_R_factor_all          0.1299
_refine_ls_R_factor_gt           0.1067
_refine_ls_wR_factor_ref         0.3578
_refine_ls_wR_factor_gt          0.3237
_refine_ls_goodness_of_fit_ref   1.482
_refine_ls_restrained_S_all      1.501
_refine_ls_shift/su_max          0.045
_refine_ls_shift/su_mean         0.003

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S001 S 0.41677(4) 0.81976(3) 0.194385(15) 0.0543(2) Uani 1 1 d . . .
S002 S 0.43803(4) 0.56952(3) 0.301698(17) 0.0542(2) Uani 1 1 d . . .
S003 S 0.77473(4) 0.50096(4) 0.424468(16) 0.0579(2) Uani 1 1 d . . .
Cl6 Cl 0.76564(5) 0.33460(4) 0.29626(2) 0.0722(3) Uani 1 1 d . . .
Cl5 Cl 0.76142(6) 0.43668(5) 0.262596(19) 0.0748(3) Uani 1 1 d . . .
Cl00 Cl 0.39633(6) 1.04852(6) 0.06317(2) 0.0870(4) Uani 1 1 d . . .
Cl1 Cl 0.38422(6) 0.92159(7) 0.05444(2) 0.0931(4) Uani 1 1 d . . .
Cl2 Cl 0.45561(10) 0.24359(5) 0.34135(4) 0.1232(6) Uani 1 1 d . . .
Cl3 Cl 0.45787(12) 0.26059(7) 0.39714(4) 0.1417(8) Uani 1 1 d . . .
O00A O 0.43151(14) 0.46457(11) 0.31516(6) 0.0689(7) Uani 1 1 d . . .
O00B O 0.78454(15) 0.44763(12) 0.38292(5) 0.0684(7) Uani 1 1 d . . .
O00C O 0.38661(16) 0.85316(12) 0.14981(5) 0.0708(7) Uani 1 1 d . . .
N00D N 0.43762(16) 0.81928(12) 0.26231(5) 0.0569(7) Uani 1 1 d . . .
N00E N 0.46437(16) 0.72625(12) 0.30123(6) 0.0579(7) Uani 1 1 d . . .
N00F N 0.77054(16) 0.61416(14) 0.47218(6) 0.0637(8) Uani 1 1 d . . .
N00G N 0.38237(18) 1.06865(13) 0.21037(6) 0.0656(8) Uani 1 1 d . . .
N00H N 0.7555(2) 0.41681(15) 0.47991(7) 0.0731(9) Uani 1 1 d . . .
N00I N 0.37726(19) 1.14012(15) 0.14161(7) 0.0736(9) Uani 1 1 d . . .
N00J N 0.4341(2) 0.66785(14) 0.20709(6) 0.0721(9) Uani 1 1 d . . .
N00K N 0.4324(2) 0.60099(14) 0.23572(7) 0.0735(9) Uani 1 1 d . . .
C00L C 0.39655(16) 0.94507(14) 0.16616(6) 0.0518(7) Uani 1 1 d . . .
C00M C 0.42887(17) 0.84075(14) 0.23941(6) 0.0530(7) Uani 1 1 d . . .
N00N N 0.7500 0.3885(2) 0.5000 0.0797(14) Uani 1 2 d S . .
C00O C 0.77925(16) 0.47854(15) 0.36569(7) 0.0548(8) Uani 1 1 d . . .
C00P C 0.40571(16) 0.93594(14) 0.19023(6) 0.0520(7) Uani 1 1 d . . .
H00P H 0.4077 0.9684 0.1989 0.062 Uiso 1 1 calc R . .
C00Q C 0.42969(17) 0.79818(14) 0.22278(6) 0.0535(7) Uani 1 1 d . . .
C00R C 0.41270(17) 0.88864(14) 0.20456(6) 0.0521(7) Uani 1 1 d . . .
C00S C 0.44507(18) 0.66487(14) 0.27052(6) 0.0541(7) Uani 1 1 d . . .
C00T C 0.76547(17) 0.44602(16) 0.29287(7) 0.0576(8) Uani 1 1 d . . .
C00U C 0.44754(17) 0.63576(14) 0.29217(7) 0.0543(8) Uani 1 1 d . . .
C00V C 0.45339(18) 0.72054(14) 0.27694(7) 0.0557(8) Uani 1 1 d . . .
C00W C 0.39278(16) 0.99861(16) 0.15470(6) 0.0540(8) Uani 1 1 d . . .
C00X C 0.77257(15) 0.50648(15) 0.32593(7) 0.0537(8) Uani 1 1 d . . .
C00Y C 0.38855(16) 1.04967(15) 0.16524(7) 0.0545(8) Uani 1 1 d . . .
C00Z C 0.42115(17) 0.89326(14) 0.22942(6) 0.0527(7) Uani 1 1 d . . .
C010 C 0.4083(2) 0.84538(15) 0.28322(7) 0.0593(8) Uani 1 1 d . . .
H01A H 0.4301 0.8805 0.2857 0.071 Uiso 1 1 calc R . .
H01B H 0.4175 0.8226 0.2970 0.071 Uiso 1 1 calc R . .
C011 C 0.38595(18) 1.05917(15) 0.19045(8) 0.0579(8) Uani 1 1 d . . .
C012 C 0.77417(16) 0.46060(15) 0.34080(7) 0.0542(8) Uani 1 1 d . . .
C013 C 0.77708(16) 0.55704(15) 0.34078(7) 0.0534(7) Uani 1 1 d . . .
C014 C 0.77907(16) 0.53912(15) 0.36569(7) 0.0545(8) Uani 1 1 d . . .
C015 C 0.76773(17) 0.49940(16) 0.30156(7) 0.0570(8) Uani 1 1 d . . .
H015 H 0.7660 0.5295 0.2913 0.068 Uiso 1 1 calc R . .
C016 C 0.38809(17) 0.93298(18) 0.12475(7) 0.0608(9) Uani 1 1 d . . .
C017 C 0.39002(18) 0.90315(17) 0.14733(7) 0.0599(8) Uani 1 1 d . . .
C018 C 0.43730(17) 0.45884(16) 0.33626(8) 0.0621(9) Uani 1 1 d . . .
C019 C 0.45867(18) 0.67299(14) 0.31063(7) 0.0559(8) Uani 1 1 d . . .
C01A C 0.38260(18) 1.09948(16) 0.15180(7) 0.0598(8) Uani 1 1 d . . .
C01B C 0.44515(18) 0.76250(14) 0.25943(7) 0.0552(8) Uani 1 1 d . . .
N01C N 0.4293(2) 0.61440(15) 0.21269(7) 0.0823(11) Uani 1 1 d . . .
C01D C 0.77030(18) 0.53395(17) 0.45129(7) 0.0602(8) Uani 1 1 d . . .
C01E C 0.39078(17) 0.98943(17) 0.12881(7) 0.0584(8) Uani 1 1 d . . .
C01F C 0.75325(19) 0.46962(17) 0.48766(7) 0.0616(8) Uani 1 1 d . . .
C01G C 0.76694(17) 0.40032(16) 0.30774(7) 0.0601(9) Uani 1 1 d . . .
C01H C 0.44039(18) 0.74824(14) 0.23512(7) 0.0554(8) Uani 1 1 d . . .
C01I C 0.43902(19) 0.65045(14) 0.24609(7) 0.0588(8) Uani 1 1 d . . .
N01J N 0.7809(3) 0.63396(17) 0.28740(8) 0.0884(11) Uani 1 1 d . . .
C01K C 0.44812(17) 0.59190(15) 0.33132(7) 0.0570(8) Uani 1 1 d . . .
C01L C 0.78264(19) 0.61003(16) 0.42606(7) 0.0611(9) Uani 1 1 d . . .
C01M C 0.77644(19) 0.59076(17) 0.44946(7) 0.0616(9) Uani 1 1 d . . .
N01N N 0.7897(2) 0.69796(16) 0.35661(8) 0.0864(11) Uani 1 1 d . . .
C01O C 0.5004(2) 0.96755(15) 0.24264(7) 0.0650(9) Uani 1 1 d . . .
H01C H 0.5157 0.9711 0.2264 0.078 Uiso 1 1 calc R . .
H01D H 0.5015 1.0039 0.2498 0.078 Uiso 1 1 calc R . .
C01P C 0.77112(17) 0.40735(15) 0.33232(7) 0.0569(8) Uani 1 1 d . . .
H01P H 0.7718 0.3774 0.3426 0.068 Uiso 1 1 calc R . .
C01Q C 0.44574(17) 0.55778(16) 0.35161(7) 0.0595(9) Uani 1 1 d . . .
H01Q H 0.4479 0.5774 0.3658 0.071 Uiso 1 1 calc R . .
C01R C 0.42772(19) 0.94685(14) 0.24244(7) 0.0569(8) Uani 1 1 d . . .
H01E H 0.4125 0.9422 0.2587 0.068 Uiso 1 1 calc R . .
H01F H 0.3996 0.9742 0.2349 0.068 Uiso 1 1 calc R . .
C01S C 0.77949(18) 0.60940(15) 0.33201(7) 0.0587(8) Uani 1 1 d . . .
C01T C 0.44032(19) 0.69166(15) 0.22855(7) 0.0587(8) Uani 1 1 d . . .
C01U C 0.44254(18) 0.40484(17) 0.34884(9) 0.0694(11) Uani 1 1 d . . .
C01V C 0.7802(2) 0.62186(16) 0.30698(8) 0.0661(9) Uani 1 1 d . . .
C01W C 0.39305(17) 1.0258(2) 0.10944(7) 0.0637(9) Uani 1 1 d . . .
H01W H 0.3957 1.0636 0.1118 0.076 Uiso 1 1 calc R . .
C01X C 0.78173(18) 0.56551(16) 0.40987(7) 0.0589(8) Uani 1 1 d . . .
C01Y C 0.39127(19) 1.0036(2) 0.08684(7) 0.0707(11) Uani 1 1 d . . .
C01Z C 0.45757(18) 0.64952(15) 0.33332(7) 0.0587(8) Uani 1 1 d . . .
C020 C 0.5483(2) 0.93041(17) 0.25604(8) 0.0682(10) Uani 1 1 d . . .
H02A H 0.5461 0.8937 0.2493 0.082 Uiso 1 1 calc R . .
H02B H 0.5341 0.9280 0.2725 0.082 Uiso 1 1 calc R . .
N13 N 0.4431(3) 0.6000(2) 0.40954(8) 0.0940(12) Uani 1 1 d . . .
C022 C 0.75930(18) 0.52028(16) 0.47504(7) 0.0605(8) Uani 1 1 d . . .
C023 C 0.44088(17) 0.50146(16) 0.35513(8) 0.0614(9) Uani 1 1 d . . .
C024 C 0.78170(18) 0.57383(16) 0.38539(7) 0.0576(8) Uani 1 1 d . . .
H024 H 0.7839 0.6108 0.3812 0.069 Uiso 1 1 calc R . .
C025 C 0.44481(19) 0.41402(19) 0.37310(10) 0.0746(12) Uani 1 1 d . . .
C026 C 0.4601(2) 0.68083(18) 0.35631(7) 0.0672(9) Uani 1 1 d . . .
H02C H 0.4811 0.7162 0.3535 0.081 Uiso 1 1 calc R . .
H02D H 0.4874 0.6607 0.3676 0.081 Uiso 1 1 calc R . .
N12 N 0.4447(2) 0.4402(2) 0.43879(9) 0.1035(15) Uani 1 1 d . . .
C028 C 0.75739(18) 0.57033(17) 0.48761(7) 0.0606(8) Uani 1 1 d . . .
C029 C 0.5120(2) 0.76715(16) 0.31105(8) 0.0698(10) Uani 1 1 d . . .
H02E H 0.4937 0.7817 0.3257 0.084 Uiso 1 1 calc R . .
H02F H 0.5155 0.7975 0.2999 0.084 Uiso 1 1 calc R . .
C02A C 0.38536(19) 0.9104(2) 0.10190(7) 0.0679(10) Uani 1 1 d . . .
H02G H 0.3824 0.8727 0.0995 0.081 Uiso 1 1 calc R . .
C02B C 0.3873(2) 0.9473(2) 0.08297(7) 0.0706(11) Uani 1 1 d . . .
C02C C 0.44292(17) 0.47398(18) 0.37825(8) 0.0662(10) Uani 1 1 d . . .
C02D C 0.44184(19) 0.4968(2) 0.39989(9) 0.0717(11) Uani 1 1 d . . .
C02E C 0.7848(2) 0.65845(17) 0.34613(8) 0.0668(10) Uani 1 1 d . . .
C02F C 0.6202(2) 0.95016(18) 0.25535(8) 0.0704(10) Uani 1 1 d . . .
H02H H 0.6348 0.9516 0.2389 0.085 Uiso 1 1 calc R . .
H02I H 0.6222 0.9872 0.2617 0.085 Uiso 1 1 calc R . .
C02G C 0.8068(2) 0.66454(19) 0.47883(9) 0.0751(11) Uani 1 1 d . . .
H02 H 0.7962 0.6736 0.4952 0.090 Uiso 1 1 calc R . .
H H 0.7913 0.6946 0.4689 0.090 Uiso 1 1 calc R . .
C02H C 0.7839(3) 0.66918(18) 0.41888(9) 0.0786(12) Uani 1 1 d . . .
H0AA H 0.8107 0.6733 0.4046 0.094 Uiso 1 1 calc R . .
H23 H 0.8043 0.6908 0.4314 0.094 Uiso 1 1 calc R . .
C02I C 0.3334(2) 0.85491(18) 0.28169(8) 0.0744(11) Uani 1 1 d D . .
H02J H 0.3233 0.8765 0.2674 0.089 Uiso 1 1 calc R . .
C02J C 0.4450(2) 0.35372(17) 0.33889(11) 0.0787(13) Uani 1 1 d . . .
H02K H 0.4429 0.3493 0.3225 0.094 Uiso 1 1 calc R . .
C02K C 0.4414(2) 0.5547(3) 0.40489(9) 0.0789(12) Uani 1 1 d . . .
C02L C 0.4431(2) 0.4651(2) 0.42161(9) 0.0843(14) Uani 1 1 d . . .
C02M C 0.4494(2) 0.3679(2) 0.38837(11) 0.0884(15) Uani 1 1 d . . .
H02M H 0.4500 0.3719 0.4048 0.106 Uiso 1 1 calc R . .
C02N C 0.6673(3) 0.9140(2) 0.26923(10) 0.0849(13) Uani 1 1 d . . .
H02L H 0.6637 0.8768 0.2631 0.102 Uiso 1 1 calc R . .
H02N H 0.6528 0.9134 0.2857 0.102 Uiso 1 1 calc R . .
C02O C 0.5805(3) 0.74601(19) 0.31601(11) 0.0850(14) Uani 1 1 d D . .
H02O H 0.5775 0.7196 0.3291 0.102 Uiso 1 1 calc R . .
C02P C 0.4508(3) 0.3082(2) 0.35378(13) 0.0929(17) Uani 1 1 d . . .
C02Q C 0.6101(3) 0.7159(2) 0.29445(13) 0.0994(18) Uani 1 1 d . . .
H02P H 0.5797 0.6867 0.2900 0.119 Uiso 1 1 calc R . .
H02Q H 0.6513 0.6987 0.2994 0.119 Uiso 1 1 calc R . .
C02R C 0.7399(3) 0.9305(2) 0.26872(10) 0.0890(14) Uani 1 1 d . . .
H02R H 0.7546 0.9314 0.2523 0.107 Uiso 1 1 calc R . .
H02S H 0.7438 0.9676 0.2750 0.107 Uiso 1 1 calc R . .
C02S C 0.2975(3) 0.8001(2) 0.28033(12) 0.0931(15) Uani 1 1 d . . .
H02T H 0.3058 0.7801 0.2949 0.112 Uiso 1 1 calc R . .
H02U H 0.3165 0.7789 0.2674 0.112 Uiso 1 1 calc R . .
C02T C 0.4530(3) 0.3173(2) 0.37796(13) 0.0969(18) Uani 1 1 d . . .
C02U C 0.3907(3) 0.6903(2) 0.36725(10) 0.0891(14) Uani 1 1 d . . .
H02V H 0.3692 0.6549 0.3691 0.107 Uiso 1 1 calc R . .
H02W H 0.3966 0.7056 0.3830 0.107 Uiso 1 1 calc R . .
C02V C 0.8827(3) 0.6602(2) 0.47637(11) 0.0954(17) Uani 1 1 d D . .
H1AA H 0.8926 0.6486 0.4601 0.115 Uiso 1 1 calc R . .
C02W C 0.2227(3) 0.8037(3) 0.27660(13) 0.0990(17) Uani 1 1 d . . .
C02X C 0.6248(3) 0.7503(2) 0.27206(13) 0.1029(18) Uani 1 1 d . . .
H02X H 0.5899 0.7774 0.2700 0.123 Uiso 1 1 calc R . .
H02Y H 0.6664 0.7699 0.2743 0.123 Uiso 1 1 calc R . .
C02Y C 0.7500 0.3274(3) 0.5000 0.111(3) Uani 1 2 d SU . .
C02Z C 0.4171(4) 0.5723(2) 0.19433(10) 0.107(2) Uani 1 1 d . . .
H02Z H 0.3822 0.5478 0.1998 0.129 Uiso 1 1 calc R . .
H27 H 0.4014 0.5903 0.1800 0.129 Uiso 1 1 calc R . .
C030 C 0.9122(3) 0.6191(3) 0.49277(15) 0.112(2) Uani 1 1 d . . .
H03X H 0.8934 0.5838 0.4883 0.135 Uiso 1 1 calc R . .
H03Y H 0.8946 0.6274 0.5084 0.135 Uiso 1 1 calc R . .
C031 C 0.7120(4) 0.6909(3) 0.41401(15) 0.129(2) Uani 1 1 d DU . .
H03Z H 0.7166 0.7278 0.4077 0.155 Uiso 1 1 calc R . .
H24 H 0.6938 0.6685 0.4013 0.155 Uiso 1 1 calc R . .
C032 C 0.3458(3) 0.7264(3) 0.35399(12) 0.1024(17) Uani 1 1 d . . .
H03A H 0.3379 0.7102 0.3385 0.123 Uiso 1 1 calc R . .
H03B H 0.3681 0.7614 0.3515 0.123 Uiso 1 1 calc R . .
C033 C 0.6231(3) 0.7944(3) 0.32431(14) 0.126(3) Uani 1 1 d D . .
H03C H 0.6244 0.8210 0.3115 0.151 Uiso 1 1 calc R . .
H03D H 0.6000 0.8117 0.3375 0.151 Uiso 1 1 calc R . .
C034 C 0.7852(3) 0.8941(4) 0.28236(16) 0.128(3) Uani 1 1 d . . .
H03E H 0.7801 0.8566 0.2768 0.154 Uiso 1 1 calc R . .
H03F H 0.7730 0.8951 0.2990 0.154 Uiso 1 1 calc R . .
C035 C 0.3108(4) 0.8870(4) 0.30389(15) 0.136(3) Uani 1 1 d DU . .
H03G H 0.2627 0.8898 0.3032 0.163 Uiso 1 1 calc R . .
H03H H 0.3212 0.8644 0.3176 0.163 Uiso 1 1 calc R . .
C036 C 0.9130(4) 0.7170(3) 0.48004(19) 0.139(3) Uani 1 1 d DU . .
H03 H 0.9000 0.7293 0.4958 0.167 Uiso 1 1 calc R . .
H25 H 0.9609 0.7125 0.4803 0.167 Uiso 1 1 calc R . .
C037 C 0.2798(4) 0.7373(3) 0.36555(14) 0.117(2) Uani 1 1 d . . .
H03I H 0.2586 0.7022 0.3686 0.141 Uiso 1 1 calc R . .
H03J H 0.2880 0.7544 0.3808 0.141 Uiso 1 1 calc R . .
C038 C 0.8586(4) 0.9118(4) 0.27965(18) 0.147(3) Uani 1 1 d . . .
H03K H 0.8710 0.9104 0.2632 0.220 Uiso 1 1 calc R . .
H03L H 0.8865 0.8875 0.2886 0.220 Uiso 1 1 calc R . .
H03M H 0.8639 0.9487 0.2854 0.220 Uiso 1 1 calc R . .
C039 C 0.4742(5) 0.5411(4) 0.18886(16) 0.146(3) Uani 1 1 d DU . .
H03N H 0.4919 0.5240 0.2031 0.175 Uiso 1 1 calc R . .
H03O H 0.5084 0.5644 0.1820 0.175 Uiso 1 1 calc R . .
C03A C 0.6296(5) 0.7165(4) 0.25020(19) 0.155(3) Uani 1 1 d . . .
H03P H 0.5897 0.6942 0.2490 0.186 Uiso 1 1 calc R . .
H03Q H 0.6670 0.6916 0.2519 0.186 Uiso 1 1 calc R . .
C03B C 0.1715(5) 0.7897(5) 0.3681(2) 0.171(4) Uani 1 1 d . . .
H03R H 0.1418 0.7586 0.3697 0.205 Uiso 1 1 calc R . .
H03S H 0.1878 0.7991 0.3838 0.205 Uiso 1 1 calc R . .
C03D C 0.9849(4) 0.6095(4) 0.49611(15) 0.135(3) Uani 1 1 d D . .
H2AA H 1.0045 0.6443 0.5007 0.162 Uiso 1 1 calc R . .
H26 H 1.0032 0.6002 0.4807 0.162 Uiso 1 1 calc R . .
C03E C 0.2319(5) 0.7727(4) 0.3521(2) 0.159(4) Uani 1 1 d . . .
H03T H 0.2157 0.7527 0.3383 0.191 Uiso 1 1 calc R . .
H03U H 0.2545 0.8054 0.3465 0.191 Uiso 1 1 calc R . .
C03F C 0.4522(7) 0.4963(5) 0.1707(2) 0.202(5) Uani 1 1 d DU . .
H03V H 0.4099 0.4815 0.1759 0.242 Uiso 1 1 calc R . .
H03W H 0.4446 0.5142 0.1555 0.242 Uiso 1 1 calc R . .
C3 C 0.1345(8) 0.8362(9) 0.3585(3) 0.258(9) Uani 1 1 d . . .
H3A H 0.1178 0.8262 0.3429 0.310 Uiso 1 1 calc R . .
H3B H 0.1649 0.8668 0.3564 0.310 Uiso 1 1 calc R . .
C4 C 1.0842(4) 0.5585(6) 0.5126(3) 0.191(5) Uani 1 1 d DU . .
C7 C 0.0770(6) 0.8552(5) 0.3735(3) 0.192(5) Uani 1 1 d . . .
C9 C 0.6918(5) 0.7845(5) 0.3319(3) 0.185(5) Uani 1 1 d D . .
H9A H 0.7185 0.7755 0.3183 0.278 Uiso 1 1 calc R . .
H9B H 0.6928 0.7545 0.3430 0.278 Uiso 1 1 calc R . .
H9C H 0.7091 0.8170 0.3394 0.278 Uiso 1 1 calc R . .
C15 C 0.3372(6) 0.9434(4) 0.3088(2) 0.181(4) Uani 1 1 d DU . .
H15A H 0.3251 0.9682 0.2960 0.217 Uiso 1 1 calc R . .
H15B H 0.3853 0.9425 0.3100 0.217 Uiso 1 1 calc R . .
C17 C 0.8978(10) 0.7625(6) 0.4632(3) 0.240(7) Uani 1 1 d DU . .
C20 C 1.0095(5) 0.5666(6) 0.5135(3) 0.199(5) Uani 1 1 d DU . .
H20A H 0.9879 0.5319 0.5101 0.239 Uiso 1 1 calc R . .
H20B H 0.9969 0.5776 0.5295 0.239 Uiso 1 1 calc R . .
C12 C 0.4983(10) 0.4497(7) 0.1667(4) 0.261(7) Uani 1 1 d DU . .
C0AA C 0.6608(6) 0.6936(6) 0.4327(2) 0.203(4) Uani 1 1 d DU . .
H0AB H 0.6766 0.7153 0.4460 0.244 Uiso 1 1 calc R . .
H0AC H 0.6501 0.6569 0.4384 0.244 Uiso 1 1 calc R . .
C2 C 0.5991(7) 0.7206(8) 0.4215(3) 0.242(6) Uani 1 1 d DU . .
H2A H 0.6079 0.7584 0.4170 0.290 Uiso 1 1 calc R . .
H2B H 0.5839 0.7003 0.4077 0.290 Uiso 1 1 calc R . .
C1AA C 0.6379(7) 0.7479(5) 0.2268(3) 0.187(5) Uani 1 1 d . . .
C6 C 0.5496(9) 0.7174(9) 0.4415(3) 0.262(6) Uani 1 1 d DU . .
H6A H 0.5680 0.7366 0.4551 0.315 Uiso 1 1 calc R . .
H6B H 0.5443 0.6791 0.4459 0.315 Uiso 1 1 calc R . .
C2AA C 0.4809(9) 0.7411(10) 0.4364(4) 0.291(8) Uani 1 1 d DU . .
H2AB H 0.4675 0.7298 0.4205 0.350 Uiso 1 1 calc R . .
H2AC H 0.4841 0.7809 0.4363 0.350 Uiso 1 1 calc R . .
C3AA C 0.4263(14) 0.7243(14) 0.4539(5) 0.362(12) Uani 1 1 d DU . .
C4AA C 0.3063(8) 0.9636(7) 0.3326(2) 0.240(7) Uani 1 1 d DU . .
C142 C 0.2818(7) 0.6575(4) 0.4244(2) 0.183(5) Uani 1 1 d . . .
C143 C 0.2884(16) 0.7093(8) 0.4335(5) 0.366(17) Uani 1 1 d . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S001 C00Q 1.701(4) . ?
S001 C00R 1.772(4) . ?
S002 C00U 1.708(4) . ?
S002 C01K 1.765(4) . ?
S003 C01D 1.711(4) . ?
S003 C01X 1.777(4) . ?
Cl6 C01G 1.723(4) . ?
Cl5 C00T 1.720(4) . ?
Cl00 C01Y 1.725(4) . ?
Cl1 C02B 1.724(4) . ?
Cl2 C02P 1.723(6) . ?
Cl3 C02T 1.753(5) . ?
O00A C018 1.201(5) . ?
O00B C00O 1.231(5) . ?
O00C C017 1.225(5) . ?
N00D C01B 1.398(4) . ?
N00D C00M 1.401(5) . ?
N00D C010 1.460(5) . ?
N00E C00V 1.391(5) . ?
N00E C019 1.403(4) . ?
N00E C029 1.487(5) . ?
N00F C028 1.399(5) . ?
N00F C01M 1.404(5) . ?
N00F C02G 1.474(5) . ?
N00G C011 1.146(5) . ?
N00H N00N 1.327(5) . ?
N00H C01F 1.357(5) . ?
N00I C01A 1.147(5) . ?
N00J N01C 1.341(5) . ?
N00J C01T 1.345(5) . ?
N00K N01C 1.337(5) . ?
N00K C01I 1.343(5) . ?
C00L C00P 1.384(5) . ?
C00L C00W 1.455(5) . ?
C00L C017 1.476(5) . ?
C00M C00Q 1.395(5) . ?
C00M C00Z 1.404(5) . ?
N00N N00H 1.327(5) 2_656 ?
N00N C02Y 1.487(9) . ?
C00O C012 1.470(5) . ?
C00O C014 1.473(5) . ?
C00P C00R 1.411(5) . ?
C00Q C01H 1.415(5) . ?
C00R C00Z 1.413(5) . ?
C00S C00U 1.409(5) . ?
C00S C00V 1.411(5) . ?
C00S C01I 1.424(5) . ?
C00T C015 1.387(5) . ?
C00T C01G 1.391(6) . ?
C00U C019 1.395(5) . ?
C00V C01B 1.428(5) . ?
C00W C00Y 1.378(5) . ?
C00W C01E 1.474(5) . ?
C00X C015 1.385(5) . ?
C00X C012 1.394(5) . ?
C00X C013 1.489(5) . ?
C00Y C01A 1.433(5) . ?
C00Y C011 1.438(6) . ?
C00Z C01R 1.501(5) . ?
C010 C02I 1.527(6) . ?
C012 C01P 1.381(5) . ?
C013 C01S 1.366(5) . ?
C013 C014 1.468(5) . ?
C014 C024 1.394(5) . ?
C016 C01E 1.392(6) . ?
C016 C02A 1.399(6) . ?
C016 C017 1.463(6) . ?
C018 C023 1.485(6) . ?
C018 C01U 1.495(5) . ?
C019 C01Z 1.398(5) . ?
C01B C01H 1.414(5) . ?
N01C C02Z 1.474(6) . ?
C01D C01M 1.391(6) . ?
C01D C022 1.394(6) . ?
C01E C01W 1.404(5) . ?
C01F C01F 1.395(8) 2_656 ?
C01F C022 1.427(6) . ?
C01G C01P 1.396(6) . ?
C01H C01T 1.424(5) . ?
C01I C01T 1.407(5) . ?
N01J C01V 1.141(6) . ?
C01K C01Q 1.412(5) . ?
C01K C01Z 1.418(5) . ?
C01L C01M 1.403(6) . ?
C01L C01X 1.415(5) . ?
C01L C02H 1.494(6) . ?
N01N C02E 1.131(6) . ?
C01O C020 1.520(6) . ?
C01O C01R 1.545(6) . ?
C01Q C023 1.387(5) . ?
C01S C02E 1.437(6) . ?
C01S C01V 1.440(6) . ?
C01U C02J 1.364(7) . ?
C01U C025 1.383(7) . ?
C01W C01Y 1.382(6) . ?
C01X C024 1.392(6) . ?
C01Y C02B 1.387(7) . ?
C01Z C026 1.501(6) . ?
C020 C02F 1.522(6) . ?
N13 C02K 1.132(7) . ?
C022 C028 1.408(6) . ?
C023 C02C 1.463(6) . ?
C025 C02M 1.416(6) . ?
C025 C02C 1.487(6) . ?
C026 C02U 1.542(7) . ?
N12 C02L 1.140(6) . ?
C028 C028 1.426(8) 2_656 ?
C029 C02O 1.496(7) . ?
C02A C02B 1.393(7) . ?
C02C C02D 1.338(7) . ?
C02D C02K 1.434(8) . ?
C02D C02L 1.446(6) . ?
C02F C02N 1.509(7) . ?
C02G C02V 1.534(7) . ?
C02H C031 1.563(10) . ?
C02I C02S 1.516(7) . ?
C02I C035 1.541(7) . ?
C02J C02P 1.392(7) . ?
C02M C02T 1.364(9) . ?
C02N C02R 1.513(7) . ?
C02O C033 1.527(6) . ?
C02O C02Q 1.536(9) . ?
C02P C02T 1.378(9) . ?
C02Q C02X 1.539(9) . ?
C02R C034 1.483(8) . ?
C02S C02W 1.519(7) . ?
C02U C032 1.462(9) . ?
C02V C030 1.484(10) . ?
C02V C036 1.524(7) . ?
C02X C03A 1.481(12) . ?
C02Z C039 1.412(11) . ?
C030 C03D 1.491(10) . ?
C031 C0AA 1.473(9) . ?
C032 C037 1.501(9) . ?
C033 C9 1.465(8) . ?
C034 C038 1.544(10) . ?
C035 C15 1.497(8) . ?
C036 C17 1.486(9) . ?
C037 C03E 1.498(11) . ?
C039 C03F 1.558(8) . ?
C03A C1AA 1.528(16) . ?
C03B C3 1.456(16) . ?
C03B C03E 1.566(12) . ?
C03D C20 1.512(9) . ?
C03F C12 1.481(9) . ?
C3 C7 1.503(17) . ?
C4 C20 1.514(9) . ?
C15 C4AA 1.554(9) . ?
C0AA C2 1.538(9) . ?
C2 C6 1.503(10) . ?
C6 C2AA 1.523(10) . ?
C2AA C3AA 1.530(10) . ?
C142 C143 1.36(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C00Q S001 C00R 89.73(17) . . ?
C00U S002 C01K 89.58(18) . . ?
C01D S003 C01X 89.86(19) . . ?
C01B N00D C00M 106.0(3) . . ?
C01B N00D C010 124.5(3) . . ?
C00M N00D C010 121.9(3) . . ?
C00V N00E C019 105.4(3) . . ?
C00V N00E C029 122.2(3) . . ?
C019 N00E C029 122.0(3) . . ?
C028 N00F C01M 105.8(3) . . ?
C028 N00F C02G 124.7(4) . . ?
C01M N00F C02G 121.7(3) . . ?
N00N N00H C01F 102.4(4) . . ?
N01C N00J C01T 102.3(3) . . ?
N01C N00K C01I 101.9(3) . . ?
C00P C00L C00W 125.7(3) . . ?
C00P C00L C017 127.1(3) . . ?
C00W C00L C017 107.2(3) . . ?
C00Q C00M N00D 109.8(3) . . ?
C00Q C00M C00Z 114.0(3) . . ?
N00D C00M C00Z 136.1(3) . . ?
N00H N00N N00H 117.6(5) . 2_656 ?
N00H N00N C02Y 121.2(3) . . ?
N00H N00N C02Y 121.2(3) 2_656 . ?
O00B C00O C012 125.1(3) . . ?
O00B C00O C014 127.6(3) . . ?
C012 C00O C014 107.3(3) . . ?
C00L C00P C00R 134.6(3) . . ?
C00M C00Q C01H 108.0(3) . . ?
C00M C00Q S001 113.5(3) . . ?
C01H C00Q S001 138.4(3) . . ?
C00P C00R C00Z 120.8(3) . . ?
C00P C00R S001 126.2(3) . . ?
C00Z C00R S001 112.9(3) . . ?
C00U C00S C00V 104.9(3) . . ?
C00U C00S C01I 135.5(3) . . ?
C00V C00S C01I 119.6(3) . . ?
C015 C00T C01G 122.3(4) . . ?
C015 C00T Cl5 118.3(3) . . ?
C01G C00T Cl5 119.4(3) . . ?
C019 C00U C00S 108.8(3) . . ?
C019 C00U S002 113.3(3) . . ?
C00S C00U S002 137.8(3) . . ?
N00E C00V C00S 111.5(3) . . ?
N00E C00V C01B 128.7(3) . . ?
C00S C00V C01B 119.7(3) . . ?
C00Y C00W C00L 128.2(3) . . ?
C00Y C00W C01E 124.0(3) . . ?
C00L C00W C01E 107.7(3) . . ?
C015 C00X C012 119.7(3) . . ?
C015 C00X C013 131.4(3) . . ?
C012 C00X C013 108.8(3) . . ?
C00W C00Y C01A 122.6(3) . . ?
C00W C00Y C011 124.8(3) . . ?
C01A C00Y C011 112.4(3) . . ?
C00M C00Z C00R 109.7(3) . . ?
C00M C00Z C01R 125.8(3) . . ?
C00R C00Z C01R 124.2(3) . . ?
N00D C010 C02I 114.7(3) . . ?
N00G C011 C00Y 177.2(4) . . ?
C01P C012 C00X 122.8(3) . . ?
C01P C012 C00O 127.6(3) . . ?
C00X C012 C00O 109.6(3) . . ?
C01S C013 C014 128.3(3) . . ?
C01S C013 C00X 124.7(3) . . ?
C014 C013 C00X 107.0(3) . . ?
C024 C014 C013 125.5(3) . . ?
C024 C014 C00O 127.3(3) . . ?
C013 C014 C00O 107.3(3) . . ?
C00X C015 C00T 117.8(4) . . ?
C01E C016 C02A 122.6(4) . . ?
C01E C016 C017 110.2(3) . . ?
C02A C016 C017 127.2(4) . . ?
O00C C017 C016 126.1(4) . . ?
O00C C017 C00L 127.5(4) . . ?
C016 C017 C00L 106.4(3) . . ?
O00A C018 C023 129.1(4) . . ?
O00A C018 C01U 125.2(4) . . ?
C023 C018 C01U 105.7(4) . . ?
C00U C019 C01Z 114.3(3) . . ?
C00U C019 N00E 109.3(3) . . ?
C01Z C019 N00E 136.2(3) . . ?
N00I C01A C00Y 178.1(5) . . ?
N00D C01B C01H 110.3(3) . . ?
N00D C01B C00V 129.7(3) . . ?
C01H C01B C00V 120.0(3) . . ?
N00K N01C N00J 117.4(3) . . ?
N00K N01C C02Z 121.1(4) . . ?
N00J N01C C02Z 121.3(4) . . ?
C01M C01D C022 108.8(3) . . ?
C01M C01D S003 113.3(3) . . ?
C022 C01D S003 137.8(3) . . ?
C016 C01E C01W 119.7(4) . . ?
C016 C01E C00W 108.2(3) . . ?
C01W C01E C00W 132.1(4) . . ?
N00H C01F C01F 108.8(2) . 2_656 ?
N00H C01F C022 130.9(4) . . ?
C01F C01F C022 120.2(2) 2_656 . ?
C00T C01G C01P 119.9(3) . . ?
C00T C01G Cl6 121.0(3) . . ?
C01P C01G Cl6 119.0(3) . . ?
C01B C01H C00Q 105.9(3) . . ?
C01B C01H C01T 119.2(3) . . ?
C00Q C01H C01T 134.5(4) . . ?
N00K C01I C01T 109.6(3) . . ?
N00K C01I C00S 130.4(3) . . ?
C01T C01I C00S 120.0(3) . . ?
C01Q C01K C01Z 121.4(4) . . ?
C01Q C01K S002 125.3(3) . . ?
C01Z C01K S002 113.3(3) . . ?
C01M C01L C01X 110.3(4) . . ?
C01M C01L C02H 125.2(4) . . ?
C01X C01L C02H 124.2(4) . . ?
C01D C01M N00F 109.1(3) . . ?
C01D C01M C01L 114.2(3) . . ?
N00F C01M C01L 136.6(4) . . ?
C020 C01O C01R 114.1(3) . . ?
C012 C01P C01G 117.4(4) . . ?
C023 C01Q C01K 134.3(4) . . ?
C00Z C01R C01O 111.7(3) . . ?
C013 C01S C02E 125.2(4) . . ?
C013 C01S C01V 123.3(3) . . ?
C02E C01S C01V 111.4(3) . . ?
N00J C01T C01I 108.7(3) . . ?
N00J C01T C01H 130.5(4) . . ?
C01I C01T C01H 120.4(3) . . ?
C02J C01U C025 123.4(4) . . ?
C02J C01U C018 127.5(5) . . ?
C025 C01U C018 109.1(4) . . ?
N01J C01V C01S 177.2(4) . . ?
C01Y C01W C01E 117.8(4) . . ?
C024 C01X C01L 121.7(4) . . ?
C024 C01X S003 125.8(3) . . ?
C01L C01X S003 112.3(3) . . ?
C01W C01Y C02B 122.1(4) . . ?
C01W C01Y Cl00 117.5(4) . . ?
C02B C01Y Cl00 120.4(3) . . ?
C019 C01Z C01K 109.4(3) . . ?
C019 C01Z C026 125.4(4) . . ?
C01K C01Z C026 125.0(4) . . ?
C01O C020 C02F 113.6(3) . . ?
C01D C022 C028 106.2(3) . . ?
C01D C022 C01F 134.1(4) . . ?
C028 C022 C01F 119.6(4) . . ?
C01Q C023 C02C 125.2(4) . . ?
C01Q C023 C018 126.2(4) . . ?
C02C C023 C018 108.6(4) . . ?
C01X C024 C014 134.3(4) . . ?
C01U C025 C02M 118.2(5) . . ?
C01U C025 C02C 110.5(4) . . ?
C02M C025 C02C 131.3(5) . . ?
C01Z C026 C02U 112.9(4) . . ?
N00F C028 C022 110.0(3) . . ?
N00F C028 C028 130.2(2) . 2_656 ?
C022 C028 C028 119.8(2) . 2_656 ?
N00E C029 C02O 115.6(4) . . ?
C02B C02A C016 116.7(4) . . ?
C01Y C02B C02A 121.1(4) . . ?
C01Y C02B Cl1 120.4(4) . . ?
C02A C02B Cl1 118.5(4) . . ?
C02D C02C C023 128.2(4) . . ?
C02D C02C C025 125.8(4) . . ?
C023 C02C C025 106.0(4) . . ?
C02C C02D C02K 125.9(4) . . ?
C02C C02D C02L 123.1(5) . . ?
C02K C02D C02L 111.0(5) . . ?
N01N C02E C01S 177.7(5) . . ?
C02N C02F C020 113.5(4) . . ?
N00F C02G C02V 114.3(4) . . ?
C01L C02H C031 110.9(4) . . ?
C02S C02I C010 109.8(4) . . ?
C02S C02I C035 110.2(5) . . ?
C010 C02I C035 108.8(5) . . ?
C01U C02J C02P 118.7(6) . . ?
N13 C02K C02D 177.1(6) . . ?
N12 C02L C02D 179.4(6) . . ?
C02T C02M C025 117.2(6) . . ?
C02F C02N C02R 116.2(4) . . ?
C029 C02O C033 107.9(5) . . ?
C029 C02O C02Q 111.9(4) . . ?
C033 C02O C02Q 113.0(5) . . ?
C02T C02P C02J 118.0(5) . . ?
C02T C02P Cl2 123.0(4) . . ?
C02J C02P Cl2 119.0(5) . . ?
C02O C02Q C02X 117.5(4) . . ?
C034 C02R C02N 115.0(5) . . ?
C02I C02S C02W 115.3(5) . . ?
C02M C02T C02P 124.5(5) . . ?
C02M C02T Cl3 116.6(5) . . ?
C02P C02T Cl3 118.9(5) . . ?
C032 C02U C026 116.3(5) . . ?
C030 C02V C036 111.5(6) . . ?
C030 C02V C02G 112.8(5) . . ?
C036 C02V C02G 108.8(5) . . ?
C03A C02X C02Q 113.1(6) . . ?
C039 C02Z N01C 113.0(6) . . ?
C02V C030 C03D 125.1(7) . . ?
C0AA C031 C02H 122.4(8) . . ?
C02U C032 C037 115.4(6) . . ?
C9 C033 C02O 119.3(7) . . ?
C02R C034 C038 111.6(6) . . ?
C15 C035 C02I 120.5(7) . . ?
C17 C036 C02V 120.4(10) . . ?
C03E C037 C032 116.8(7) . . ?
C02Z C039 C03F 106.8(8) . . ?
C02X C03A C1AA 116.4(9) . . ?
C3 C03B C03E 112.9(10) . . ?
C030 C03D C20 120.7(8) . . ?
C037 C03E C03B 111.1(8) . . ?
C12 C03F C039 117.1(12) . . ?
C03B C3 C7 115.2(12) . . ?
C035 C15 C4AA 107.7(10) . . ?
C03D C20 C4 113.2(10) . . ?
C031 C0AA C2 106.8(10) . . ?
C6 C2 C0AA 101.9(13) . . ?
C2 C6 C2AA 116.2(16) . . ?
C6 C2AA C3AA 115(2) . . ?

_diffrn_measured_fraction_theta_max 0.964
_diffrn_reflns_theta_full        74.17
_diffrn_measured_fraction_theta_full 0.964
_refine_diff_density_max         1.268
_refine_diff_density_min         -0.862
_refine_diff_density_rms         0.117
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 2358302'
loop_
_audit_author_name
_audit_author_address
'Wenkui Wei'
;South China University of Technology
China
;
_audit_update_record             
;
2024-05-26 deposited with the CCDC.	2024-08-12 downloaded from the CCDC.
;
_audit_creation_date             2022-03-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C76 H78 F4 N9 O2 S2'
_chemical_formula_sum            'C76 H78 F4 N9 O2 S2'
_chemical_formula_weight         1289.59
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   14.9787(7)
_cell_length_b                   15.6453(7)
_cell_length_c                   15.6646(11)
_cell_angle_alpha                85.291(4)
_cell_angle_beta                 68.991(5)
_cell_angle_gamma                81.688(4)
_cell_volume                     3389.1(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9390
_cell_measurement_temperature    149.99(10)
_cell_measurement_theta_max      73.2700
_cell_measurement_theta_min      3.1400
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.238
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.95653
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.28b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.264
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1362
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0444
_diffrn_reflns_av_unetI/netI     0.0499
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.944
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            33559
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.944
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.530
_diffrn_reflns_theta_min         2.856
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.944
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -69.00  10.00   0.50    1.95    --   -2.20 -72.00  30.00  158
  2  ω    -80.00   7.00   0.50    1.95    --   -2.20 -57.00 120.00  174
  3  ω    -11.00  69.00   0.50    1.95    --    2.20  57.00 -30.00  160
  4  ω    -57.00  16.00   0.50    7.80    --    5.00 -19.00 150.00  146
  5  ω     47.00  92.00   0.50    7.80    --    5.00  19.00  90.00   90
  6  ω      9.00  38.00   0.50    7.80    --    5.00  72.00-120.00   58
  7  ω    -99.00 -51.00   0.50    7.80    -- -101.30  72.00   0.00   96
  8  ω    -94.00 -62.00   0.50    7.80    -- -101.30  72.00-180.00   64
  9  ω    -43.00 -15.00   0.50    7.80    -- -101.30  72.00  90.00   56
 10  ω   -115.00 -18.00   0.50    7.80    -- -101.30  72.00 150.00  194
 11  ω   -100.00 -19.00   0.50    7.80    -- -101.30  72.00 -30.00  162
 12  ω   -184.00-157.00   0.50    7.80    -- -101.30 -72.00-180.00   54
 13  ω   -112.00 -13.00   0.50    7.80    -- -101.30  57.00 -90.00  198
 14  ω   -115.00 -13.00   0.50    7.80    -- -101.30  57.00 120.00  204
 15  ω   -113.00 -12.00   0.50    7.80    -- -101.30  19.00  90.00  202
 16  ω   -115.00 -26.00   0.50    7.80    -- -101.30  72.00-150.00  178
 17  ω   -109.00 -13.00   0.50    7.80    -- -101.30  19.00   0.00  192
 18  ω   -115.00 -20.00   0.50    7.80    -- -101.30  72.00  30.00  190
 19  ω   -111.00 -13.00   0.50    7.80    -- -101.30  72.00 -90.00  196
 20  ω   -126.00 -93.00   0.50    7.80    -- -101.30 -72.00-180.00   66
 21  ω    -99.00 -74.00   0.50    7.80    -- -101.30  72.00  90.00   50
 22  ω    -95.00 -64.00   0.50    7.80    -- -101.30  72.00 -60.00   62
 23  ω    -88.00 -61.00   0.50    7.80    -- -101.30  72.00 120.00   54
 24  ω    -92.00 -67.00   0.50    7.80    -- -101.30  72.00  60.00   50
 25  ω   -177.00 -12.00   0.50    7.80    -- -101.30   0.00 120.00  330
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RCD3): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0418490000
_diffrn_orient_matrix_UB_12      -0.0580379000
_diffrn_orient_matrix_UB_13      -0.0835740000
_diffrn_orient_matrix_UB_21      0.0128869000
_diffrn_orient_matrix_UB_22      0.0808946000
_diffrn_orient_matrix_UB_23      -0.0642087000
_diffrn_orient_matrix_UB_31      0.1020311000
_diffrn_orient_matrix_UB_32      0.0001803000
_diffrn_orient_matrix_UB_33      0.0020637000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9503
_reflns_number_total             13113
_reflns_odcompleteness_completeness 98.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.861
_refine_diff_density_min         -0.720
_refine_diff_density_rms         0.167
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     844
_refine_ls_number_reflns         13113
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2217
_refine_ls_R_factor_gt           0.1982
_refine_ls_restrained_S_all      1.103
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.7000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.6373
_refine_ls_wR_factor_ref         0.6754
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C01N(H01N), C028(H028)
2.b Secondary CH2 refined with riding coordinates:
 C00W(H00A,H00B), C00X(H00C,H00D), C00Z(H00E,H00F), C013(H01A,H01B), C017(H01C,
 H01D), C01L(H01F,H01G), C01P(H01H,H01I), C01Q(H01K,H01L), C01V(H01T,H01V),
 C01W(H01W,H01X), C01Y(H01Z,HB), C01Z(H01,HC), C020(H02A,H02B), C021(H02C,H02D),
  C023(H02E,H02F), C024(H02G,H02H), C026(H02I,H02J), C027(H02K,H02L), C02B(H02S,
 H02T), C02C(H02U,H02V), C02D(H02W,H02X), C02E(H02Y,HD), C02F(H02Z,HE),
 C02G(H02,HF), C02H(H0AA,HG), C02I(H1AA,HH)
2.c Aromatic/amide H refined with riding coordinates:
 C00N(H00N), C011(H011), C015(H015), C01A(H01E), C01J(H01J), C01U(H01U)
2.d Idealised Me refined as rotating group:
 C01S(H01M,H01O,H01P), C01T(H01Q,H01R,H01S), C01X(H01Y,H,HA), C029(H02M,H02N,
 H02O), C02A(H02P,H02Q,H02R), C02K(H2AA,HI,HJ)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S001 S 0.26949(15) 0.17097(13) 0.46562(15) 0.0425(6) Uani 1 1 d . . . . .
S002 S 0.79728(14) 0.31230(12) 0.49157(15) 0.0418(6) Uani 1 1 d . . . . .
F003 F -0.2518(5) 0.0365(4) 0.3800(5) 0.0681(18) Uani 1 1 d . . . . .
F004 F -0.0881(5) 0.0257(4) 0.2364(5) 0.0691(18) Uani 1 1 d . . . . .
F005 F 1.3553(5) 0.3790(6) 0.2902(5) 0.083(2) Uani 1 1 d . . . . .
F006 F 1.3729(5) 0.4414(6) 0.4339(6) 0.087(2) Uani 1 1 d . . . . .
O007 O 0.1530(5) 0.1211(6) 0.3835(5) 0.0614(18) Uani 1 1 d . . . . .
N008 N 0.5335(5) 0.2138(5) 0.3300(5) 0.0451(16) Uani 1 1 d . . . . .
N009 N 0.6265(5) 0.2232(5) 0.2868(5) 0.0435(15) Uani 1 1 d . . . . .
N00A N 0.3644(5) 0.2066(4) 0.6564(5) 0.0406(15) Uani 1 1 d . . . . .
O00B O 0.9851(5) 0.3291(5) 0.4213(5) 0.0629(19) Uani 1 1 d . . . . .
N00C N 0.6755(5) 0.2378(4) 0.3401(5) 0.0416(15) Uani 1 1 d . . . . .
C00D C 0.2054(6) 0.1731(5) 0.6467(6) 0.0394(17) Uani 1 1 d . . . . .
N00E N 0.5437(5) 0.2930(4) 0.6609(5) 0.0393(15) Uani 1 1 d . . . . .
C00F C 0.4379(6) 0.2155(5) 0.4988(6) 0.0412(17) Uani 1 1 d . . . . .
C00G C 0.3442(6) 0.1932(5) 0.5200(6) 0.0415(17) Uani 1 1 d . . . . .
C00H C 0.5279(6) 0.2580(5) 0.5886(6) 0.0402(17) Uani 1 1 d . . . . .
C00I C 0.6083(6) 0.2381(5) 0.4243(6) 0.0424(18) Uani 1 1 d . . . . .
C00J C 0.6816(6) 0.2935(5) 0.5356(6) 0.0427(18) Uani 1 1 d . . . . .
C00K C 0.5196(7) 0.2224(6) 0.4183(6) 0.0446(18) Uani 1 1 d . . . . .
C00L C 0.6131(6) 0.2583(5) 0.5103(7) 0.0443(19) Uani 1 1 d . . . . .
C00M C 0.3002(6) 0.1891(6) 0.6148(6) 0.0424(17) Uani 1 1 d . . . . .
C00N C -0.1781(7) 0.0775(6) 0.4776(8) 0.053(2) Uani 1 1 d . . . . .
H00N H -0.235591 0.079461 0.527335 0.063 Uiso 1 1 calc R . . . .
N00O N 0.8348(9) 0.4971(8) 0.8059(7) 0.074(3) Uani 1 1 d . . . . .
C00P C 0.6951(6) 0.3516(5) 0.6649(6) 0.0451(19) Uani 1 1 d . . . . .
C00Q C 1.1136(6) 0.3794(5) 0.4518(7) 0.048(2) Uani 1 1 d . . . . .
C00R C 1.0125(7) 0.3602(6) 0.4734(7) 0.051(2) Uani 1 1 d . . . . .
C00S C 0.6357(6) 0.3149(5) 0.6295(6) 0.0412(17) Uani 1 1 d . . . . .
N00T N 1.1328(8) 0.5123(7) 0.7356(8) 0.072(3) Uani 1 1 d . . . . .
C00U C 0.4477(6) 0.2251(5) 0.5832(6) 0.0397(17) Uani 1 1 d . . . . .
C00V C 0.9585(7) 0.3895(6) 0.5669(6) 0.0455(19) Uani 1 1 d . . . . .
C00W C 0.1389(6) 0.1807(5) 0.7465(6) 0.0430(17) Uani 1 1 d . . . . .
H00A H 0.081968 0.152942 0.756391 0.052 Uiso 1 1 calc R . . . .
H00B H 0.171884 0.151858 0.786058 0.052 Uiso 1 1 calc R . . . .
C00X C 0.6715(6) 0.2220(6) 0.1885(6) 0.0453(18) Uani 1 1 d . . . . .
H00C H 0.686602 0.279638 0.165300 0.054 Uiso 1 1 calc R . . . .
H00D H 0.626362 0.206543 0.162614 0.054 Uiso 1 1 calc R . . . .
C00Y C 0.0711(6) 0.1166(6) 0.4345(7) 0.048(2) Uani 1 1 d . . . . .
C00Z C 0.3702(6) 0.1616(6) 0.7409(6) 0.0449(18) Uani 1 1 d . . . . .
H00E H 0.315743 0.184578 0.792633 0.054 Uiso 1 1 calc R . . . .
H00F H 0.428555 0.172743 0.749119 0.054 Uiso 1 1 calc R . . . .
C010 C 1.0041(7) 0.4652(6) 0.6821(7) 0.050(2) Uani 1 1 d . . . . .
C011 C 1.2102(7) 0.4372(7) 0.5237(8) 0.059(2) Uani 1 1 d . . . . .
H011 H 1.217899 0.460390 0.573069 0.071 Uiso 1 1 calc R . . . .
C012 C -0.0932(7) 0.0969(6) 0.4845(7) 0.050(2) Uani 1 1 d . . . . .
C013 C 0.7634(7) 0.1588(6) 0.1571(6) 0.049(2) Uani 1 1 d . . . . .
H01A H 0.807813 0.173650 0.184231 0.059 Uiso 1 1 calc R . . . .
H01B H 0.747897 0.101148 0.179474 0.059 Uiso 1 1 calc R . . . .
C014 C -0.1708(8) 0.0548(6) 0.3904(8) 0.056(3) Uani 1 1 d . . . . .
C015 C 0.8623(6) 0.3835(5) 0.6170(6) 0.0444(18) Uani 1 1 d . . . . .
H015 H 0.842526 0.403482 0.675974 0.053 Uiso 1 1 calc R . . . .
C016 C 0.1744(6) 0.1627(5) 0.5726(6) 0.0422(17) Uani 1 1 d . . . . .
C017 C 0.4655(6) 0.3359(6) 0.7383(6) 0.0448(18) Uani 1 1 d . . . . .
H01C H 0.482993 0.326795 0.792577 0.054 Uiso 1 1 calc R . . . .
H01D H 0.407270 0.309465 0.750258 0.054 Uiso 1 1 calc R . . . .
C018 C 1.0757(7) 0.4918(6) 0.7095(8) 0.057(2) Uani 1 1 d . . . . .
C019 C -0.0721(7) 0.1223(5) 0.5642(7) 0.048(2) Uani 1 1 d . . . . .
C01A C 0.0805(6) 0.1501(5) 0.5873(6) 0.0426(18) Uani 1 1 d . . . . .
H01E H 0.041524 0.153764 0.648690 0.051 Uiso 1 1 calc R . . . .
C01B C 1.2766(8) 0.3893(7) 0.3672(8) 0.060(2) Uani 1 1 d . . . . .
C01C C 0.0307(6) 0.1334(5) 0.5326(6) 0.0444(19) Uani 1 1 d . . . . .
C01D C 0.7891(7) 0.3535(6) 0.5968(7) 0.047(2) Uani 1 1 d . . . . .
C01E C -0.0079(7) 0.0947(6) 0.4088(7) 0.049(2) Uani 1 1 d . . . . .
C01F C -0.0867(9) 0.0500(6) 0.3168(8) 0.057(3) Uani 1 1 d . . . . .
C01G C -0.1379(7) 0.1302(6) 0.6502(8) 0.055(2) Uani 1 1 d . . . . .
C01H C 0.9087(8) 0.4806(7) 0.7503(8) 0.058(2) Uani 1 1 d . . . . .
N01I N -0.1062(9) 0.1693(13) 0.7936(8) 0.109(5) Uani 1 1 d . . . . .
C01J C -0.0015(8) 0.0676(6) 0.3226(7) 0.053(2) Uani 1 1 d . . . . .
H01J H 0.056268 0.061969 0.273163 0.064 Uiso 1 1 calc R . . . .
C01K C 1.1199(7) 0.4159(6) 0.5286(7) 0.052(2) Uani 1 1 d . . . . .
C01L C 0.6642(8) 0.3825(8) 0.7610(7) 0.060(3) Uani 1 1 d . . . . .
H01F H 0.598617 0.411101 0.778386 0.072 Uiso 1 1 calc R . . . .
H01G H 0.705115 0.424748 0.762189 0.072 Uiso 1 1 calc R . . . .
N01M N -0.3186(7) 0.1148(8) 0.7040(8) 0.075(3) Uani 1 1 d . . . . .
C01N C 0.3703(7) 0.0626(6) 0.7392(8) 0.056(2) Uani 1 1 d . . . . .
H01N H 0.304360 0.051687 0.749489 0.067 Uiso 1 1 calc R . . . .
C01O C 1.0244(7) 0.4259(6) 0.6002(7) 0.0467(19) Uani 1 1 d . . . . .
C01P C 0.8129(8) 0.1579(8) 0.0541(7) 0.060(2) Uani 1 1 d . . . . .
H01H H 0.768331 0.143688 0.026834 0.072 Uiso 1 1 calc R . . . .
H01I H 0.829168 0.215404 0.031719 0.072 Uiso 1 1 calc R . . . .
C01Q C 0.3981(9) 0.0209(8) 0.8204(9) 0.066(3) Uani 1 1 d . . . . .
H01K H 0.406411 -0.041360 0.815507 0.079 Uiso 1 1 calc R . . . .
H01L H 0.460068 0.037529 0.814377 0.079 Uiso 1 1 calc R . . . .
C01R C -0.2375(7) 0.1186(7) 0.6755(7) 0.057(2) Uani 1 1 d . . . . .
C01S C 0.5433(9) 0.0179(7) 0.6231(10) 0.071(3) Uani 1 1 d . . . . .
H01M H 0.575160 0.000661 0.560918 0.107 Uiso 1 1 calc GR . . . .
H01O H 0.565282 -0.022552 0.662921 0.107 Uiso 1 1 calc GR . . . .
H01P H 0.557729 0.074448 0.629120 0.107 Uiso 1 1 calc GR . . . .
C01T C -0.0609(10) 0.2747(8) 1.2377(8) 0.069(3) Uani 1 1 d . . . . .
H01Q H -0.092325 0.304977 1.198372 0.104 Uiso 1 1 calc GR . . . .
H01R H -0.086536 0.300344 1.296635 0.104 Uiso 1 1 calc GR . . . .
H01S H -0.071887 0.215158 1.244479 0.104 Uiso 1 1 calc GR . . . .
C01U C 1.1913(9) 0.3659(8) 0.3696(9) 0.069(3) Uani 1 1 d . . . . .
H01U H 1.185208 0.342370 0.319629 0.083 Uiso 1 1 calc R . . . .
C01V C 0.0475(9) 0.2897(8) 0.8709(8) 0.066(3) Uani 1 1 d . . . . .
H01T H 0.028046 0.351207 0.879818 0.079 Uiso 1 1 calc R . . . .
H01V H -0.010474 0.262129 0.885757 0.079 Uiso 1 1 calc R . . . .
C01W C 0.0451(8) 0.2822(7) 1.0338(7) 0.058(2) Uani 1 1 d . . . . .
H01W H 0.040219 0.344652 1.035109 0.070 Uiso 1 1 calc R . . . .
H01X H -0.019848 0.266746 1.052981 0.070 Uiso 1 1 calc R . . . .
C01X C 0.9037(9) 0.0941(8) 0.0232(8) 0.069(3) Uani 1 1 d . . . . .
H01Y H 0.934267 0.099523 -0.041985 0.104 Uiso 1 1 calc GR . . . .
H H 0.887441 0.036422 0.039850 0.104 Uiso 1 1 calc GR . . . .
HA H 0.947028 0.105962 0.052242 0.104 Uiso 1 1 calc GR . . . .
C01Y C 0.0460(9) 0.2804(8) 1.1965(8) 0.065(3) Uani 1 1 d . . . . .
H01Z H 0.077241 0.250001 1.236706 0.078 Uiso 1 1 calc R . . . .
HB H 0.056724 0.340542 1.191948 0.078 Uiso 1 1 calc R . . . .
C01Z C 0.0998(8) 0.2542(8) 0.9361(8) 0.062(3) Uani 1 1 d . . . . .
H01 H 0.109099 0.191542 0.935279 0.074 Uiso 1 1 calc R . . . .
HC H 0.162969 0.273823 0.914902 0.074 Uiso 1 1 calc R . . . .
C020 C 0.4379(9) 0.0198(7) 0.6482(8) 0.066(3) Uani 1 1 d . . . . .
H02A H 0.424373 -0.039346 0.650991 0.079 Uiso 1 1 calc R . . . .
H02B H 0.420097 0.049579 0.598712 0.079 Uiso 1 1 calc R . . . .
C021 C 0.0918(9) 0.2420(9) 1.1017(8) 0.070(3) Uani 1 1 d . . . . .
H02C H 0.159554 0.249712 1.077604 0.084 Uiso 1 1 calc R . . . .
H02D H 0.087444 0.180418 1.107511 0.084 Uiso 1 1 calc R . . . .
C022 C 1.2867(8) 0.4221(8) 0.4423(9) 0.065(3) Uani 1 1 d . . . . .
C023 C 0.1099(10) 0.2752(7) 0.7693(7) 0.065(3) Uani 1 1 d . . . . .
H02E H 0.074217 0.302564 0.731331 0.078 Uiso 1 1 calc R . . . .
H02F H 0.167608 0.303162 0.754422 0.078 Uiso 1 1 calc R . . . .
C024 C 0.6689(11) 0.3103(10) 0.8311(8) 0.080(4) Uani 1 1 d . . . . .
H02G H 0.619747 0.273921 0.836884 0.096 Uiso 1 1 calc R . . . .
H02H H 0.730875 0.275196 0.807070 0.096 Uiso 1 1 calc R . . . .
C025 C -0.1178(7) 0.1535(10) 0.7271(8) 0.073(3) Uani 1 1 d . . . . .
C026 C 0.3992(10) 0.4509(8) 0.6463(10) 0.076(3) Uani 1 1 d . . . . .
H02I H 0.337882 0.427794 0.667866 0.091 Uiso 1 1 calc R . . . .
H02J H 0.440720 0.419893 0.592237 0.091 Uiso 1 1 calc R . . . .
C027 C 0.3287(11) 0.0431(8) 0.9141(9) 0.075(3) Uani 1 1 d . . . . .
H02K H 0.324946 0.104722 0.921044 0.090 Uiso 1 1 calc R . . . .
H02L H 0.265374 0.031467 0.918253 0.090 Uiso 1 1 calc R . . . .
C028 C 0.4446(8) 0.4338(7) 0.7203(8) 0.063(3) Uani 1 1 d . . . . .
H028 H 0.506759 0.456647 0.696403 0.075 Uiso 1 1 calc R . . . .
C029 C 0.2741(15) 0.0069(12) 1.0844(9) 0.103(6) Uani 1 1 d . . . . .
H02M H 0.229145 0.056966 1.083223 0.154 Uiso 1 1 calc GR . . . .
H02N H 0.302615 0.013667 1.129088 0.154 Uiso 1 1 calc GR . . . .
H02O H 0.241039 -0.043494 1.100268 0.154 Uiso 1 1 calc GR . . . .
C02A C 0.3825(10) 0.5467(8) 0.6193(11) 0.078(4) Uani 1 1 d . . . . .
H02P H 0.371514 0.551773 0.562326 0.117 Uiso 1 1 calc GR . . . .
H02Q H 0.438294 0.573757 0.612865 0.117 Uiso 1 1 calc GR . . . .
H02R H 0.327370 0.574536 0.665983 0.117 Uiso 1 1 calc GR . . . .
C02B C 0.3860(9) 0.4777(10) 0.8117(11) 0.087(4) Uani 1 1 d . . . . .
H02S H 0.372069 0.539018 0.799492 0.104 Uiso 1 1 calc R . . . .
H02T H 0.425313 0.471380 0.849962 0.104 Uiso 1 1 calc R . . . .
C02C C 0.3515(11) -0.0031(11) 0.9920(11) 0.090(4) Uani 1 1 d . . . . .
H02U H 0.408791 0.016887 0.994517 0.109 Uiso 1 1 calc R . . . .
H02V H 0.367001 -0.064176 0.979308 0.109 Uiso 1 1 calc R . . . .
C02D C 0.3650(12) 0.2429(15) 1.1175(12) 0.107(6) Uani 1 1 d . . . . .
H02W H 0.315878 0.291804 1.138893 0.128 Uiso 1 1 calc R . . . .
H02X H 0.353466 0.217468 1.068576 0.128 Uiso 1 1 calc R . . . .
C02E C 0.2889(10) 0.4406(17) 0.8660(12) 0.121(8) Uani 1 1 d . . . . .
H02Y H 0.248926 0.447004 0.828385 0.145 Uiso 1 1 calc R . . . .
HD H 0.302199 0.379462 0.879220 0.145 Uiso 1 1 calc R . . . .
C02F C 0.6562(15) 0.3367(13) 0.9260(11) 0.101(5) Uani 1 1 d . . . . .
H02Z H 0.667567 0.284819 0.960899 0.121 Uiso 1 1 calc R . . . .
HE H 0.706056 0.372373 0.920172 0.121 Uiso 1 1 calc R . . . .
C02G C 0.4607(12) 0.2736(14) 1.0814(12) 0.101(5) Uani 1 1 d . . . . .
H02 H 0.508707 0.224337 1.058421 0.121 Uiso 1 1 calc R . . . .
HF H 0.472902 0.295277 1.131944 0.121 Uiso 1 1 calc R . . . .
C02H C 0.5671(15) 0.3817(17) 0.9777(12) 0.119(7) Uani 1 1 d . . . . .
H0AA H 0.557719 0.434274 0.942892 0.143 Uiso 1 1 calc R . . . .
HG H 0.574142 0.399347 1.032694 0.143 Uiso 1 1 calc R . . . .
C02I C 0.4758(17) 0.3422(17) 1.0074(11) 0.124(8) Uani 1 1 d . . . . .
H1AA H 0.471566 0.317907 0.954160 0.149 Uiso 1 1 calc R . . . .
HH H 0.422742 0.388224 1.027484 0.149 Uiso 1 1 calc R . . . .
C02J C 0.2333(13) 0.487(2) 0.9567(19) 0.189(17) Uani 1 1 d . . . . .
C02K C 0.3567(18) 0.1793(16) 1.1923(12) 0.127(8) Uani 1 1 d . . . . .
H2AA H 0.411371 0.135607 1.174914 0.191 Uiso 1 1 calc GR . . . .
HI H 0.298746 0.153148 1.205923 0.191 Uiso 1 1 calc GR . . . .
HJ H 0.354420 0.207223 1.245541 0.191 Uiso 1 1 calc GR . . . .
C02L C 0.165(2) 0.542(3) 0.9653(18) 0.23(2) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S001 C00G 1.716(9) . ?
S001 C016 1.777(9) . ?
S002 C00J 1.680(9) . ?
S002 C01D 1.776(9) . ?
F003 C014 1.354(10) . ?
F004 C01F 1.354(11) . ?
F005 C01B 1.351(13) . ?
F006 C022 1.327(13) . ?
O007 C00Y 1.209(12) . ?
N008 N009 1.336(10) . ?
N008 C00K 1.338(11) . ?
N009 N00C 1.345(9) . ?
N009 C00X 1.444(11) . ?
N00A C00M 1.406(10) . ?
N00A C00U 1.407(11) . ?
N00A C00Z 1.471(11) . ?
O00B C00R 1.198(11) . ?
N00C C00I 1.341(11) . ?
C00D C00M 1.380(11) . ?
C00D C00W 1.526(12) . ?
C00D C016 1.424(12) . ?
N00E C00H 1.403(10) . ?
N00E C00S 1.372(11) . ?
N00E C017 1.478(11) . ?
C00F C00G 1.410(11) . ?
C00F C00K 1.417(12) . ?
C00F C00U 1.404(12) . ?
C00G C00M 1.393(12) . ?
C00H C00L 1.418(12) . ?
C00H C00U 1.404(11) . ?
C00I C00K 1.422(12) . ?
C00I C00L 1.438(12) . ?
C00J C00L 1.415(11) . ?
C00J C00S 1.427(12) . ?
C00N C012 1.391(13) . ?
C00N C014 1.401(15) . ?
N00O C01H 1.147(15) . ?
C00P C00S 1.407(11) . ?
C00P C01D 1.432(13) . ?
C00P C01L 1.507(13) . ?
C00Q C00R 1.498(12) . ?
C00Q C01K 1.411(14) . ?
C00Q C01U 1.398(16) . ?
C00R C00V 1.471(14) . ?
N00T C018 1.164(13) . ?
C00V C015 1.385(13) . ?
C00V C01O 1.466(12) . ?
C00W C023 1.515(12) . ?
C00X C013 1.521(12) . ?
C00Y C01C 1.465(14) . ?
C00Y C01E 1.470(12) . ?
C00Z C01N 1.551(13) . ?
C010 C018 1.411(12) . ?
C010 C01H 1.445(16) . ?
C010 C01O 1.384(13) . ?
C011 C01K 1.413(13) . ?
C011 C022 1.386(17) . ?
C012 C019 1.489(13) . ?
C012 C01E 1.396(14) . ?
C013 C01P 1.516(14) . ?
C014 C01F 1.367(17) . ?
C015 C01D 1.394(12) . ?
C016 C01A 1.382(12) . ?
C017 C028 1.542(14) . ?
C019 C01C 1.471(12) . ?
C019 C01G 1.357(15) . ?
C01A C01C 1.383(12) . ?
C01B C01U 1.367(17) . ?
C01B C022 1.385(18) . ?
C01E C01J 1.416(13) . ?
C01F C01J 1.378(14) . ?
C01G C01R 1.435(13) . ?
C01G C025 1.427(15) . ?
N01I C025 1.167(16) . ?
C01K C01O 1.464(14) . ?
C01L C024 1.521(18) . ?
N01M C01R 1.142(15) . ?
C01N C01Q 1.543(15) . ?
C01N C020 1.560(16) . ?
C01P C01X 1.515(15) . ?
C01Q C027 1.497(18) . ?
C01S C020 1.480(18) . ?
C01T C01Y 1.510(18) . ?
C01V C01Z 1.525(16) . ?
C01V C023 1.546(15) . ?
C01W C01Z 1.521(14) . ?
C01W C021 1.520(15) . ?
C01Y C021 1.527(15) . ?
C024 C02F 1.514(17) . ?
C026 C028 1.530(16) . ?
C026 C02A 1.534(15) . ?
C027 C02C 1.486(18) . ?
C028 C02B 1.542(16) . ?
C029 C02C 1.50(2) . ?
C02B C02E 1.57(2) . ?
C02D C02G 1.48(2) . ?
C02D C02K 1.46(3) . ?
C02E C02J 1.55(2) . ?
C02F C02H 1.41(3) . ?
C02G C02I 1.49(3) . ?
C02H C02I 1.49(3) . ?
C02J C02L 1.21(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C00G S001 C016 90.5(4) . . ?
C00J S002 C01D 91.1(4) . . ?
N009 N008 C00K 104.0(7) . . ?
N008 N009 N00C 116.1(7) . . ?
N008 N009 C00X 122.6(7) . . ?
N00C N009 C00X 121.3(7) . . ?
C00M N00A C00U 104.8(7) . . ?
C00M N00A C00Z 123.0(7) . . ?
C00U N00A C00Z 121.6(7) . . ?
C00I N00C N009 102.8(7) . . ?
C00M C00D C00W 123.9(8) . . ?
C00M C00D C016 110.7(8) . . ?
C016 C00D C00W 124.6(7) . . ?
C00H N00E C017 123.3(7) . . ?
C00S N00E C00H 108.4(7) . . ?
C00S N00E C017 122.6(7) . . ?
C00G C00F C00K 136.1(8) . . ?
C00U C00F C00G 105.8(8) . . ?
C00U C00F C00K 117.9(7) . . ?
C00F C00G S001 139.7(7) . . ?
C00M C00G S001 112.0(6) . . ?
C00M C00G C00F 108.3(7) . . ?
N00E C00H C00L 108.2(7) . . ?
N00E C00H C00U 132.1(8) . . ?
C00U C00H C00L 119.7(8) . . ?
N00C C00I C00K 109.2(7) . . ?
N00C C00I C00L 130.1(8) . . ?
C00K C00I C00L 120.5(8) . . ?
C00L C00J S002 140.0(7) . . ?
C00L C00J C00S 106.6(8) . . ?
C00S C00J S002 113.3(6) . . ?
N008 C00K C00F 131.8(8) . . ?
N008 C00K C00I 107.9(8) . . ?
C00F C00K C00I 120.3(7) . . ?
C00H C00L C00I 117.7(7) . . ?
C00J C00L C00H 107.5(8) . . ?
C00J C00L C00I 133.9(9) . . ?
C00D C00M N00A 134.6(8) . . ?
C00D C00M C00G 115.3(7) . . ?
C00G C00M N00A 110.0(7) . . ?
C012 C00N C014 115.3(10) . . ?
C00S C00P C01D 110.0(8) . . ?
C00S C00P C01L 124.7(8) . . ?
C01D C00P C01L 125.3(8) . . ?
C01K C00Q C00R 109.2(9) . . ?
C01U C00Q C00R 127.3(10) . . ?
C01U C00Q C01K 123.5(10) . . ?
O00B C00R C00Q 124.5(10) . . ?
O00B C00R C00V 129.7(9) . . ?
C00V C00R C00Q 105.8(8) . . ?
N00E C00S C00J 109.3(7) . . ?
N00E C00S C00P 137.2(8) . . ?
C00P C00S C00J 113.5(8) . . ?
C00F C00U N00A 111.0(7) . . ?
C00F C00U C00H 121.6(8) . . ?
C00H C00U N00A 127.0(8) . . ?
C015 C00V C00R 126.8(8) . . ?
C015 C00V C01O 124.8(9) . . ?
C01O C00V C00R 108.4(8) . . ?
C023 C00W C00D 109.4(7) . . ?
N009 C00X C013 112.8(7) . . ?
O007 C00Y C01C 127.2(9) . . ?
O007 C00Y C01E 126.0(9) . . ?
C01C C00Y C01E 106.8(8) . . ?
N00A C00Z C01N 112.4(7) . . ?
C018 C010 C01H 112.7(9) . . ?
C01O C010 C018 123.2(10) . . ?
C01O C010 C01H 124.1(8) . . ?
C022 C011 C01K 117.2(10) . . ?
C00N C012 C019 131.0(10) . . ?
C00N C012 C01E 121.6(9) . . ?
C01E C012 C019 107.4(8) . . ?
C01P C013 C00X 113.6(8) . . ?
F003 C014 C00N 117.5(10) . . ?
F003 C014 C01F 119.2(10) . . ?
C01F C014 C00N 123.3(9) . . ?
C00V C015 C01D 133.0(9) . . ?
C00D C016 S001 111.2(6) . . ?
C01A C016 S001 127.3(7) . . ?
C01A C016 C00D 121.4(8) . . ?
N00E C017 C028 112.8(8) . . ?
N00T C018 C010 177.2(14) . . ?
C01C C019 C012 107.8(8) . . ?
C01G C019 C012 124.3(9) . . ?
C01G C019 C01C 127.9(9) . . ?
C016 C01A C01C 135.2(9) . . ?
F005 C01B C01U 119.9(11) . . ?
F005 C01B C022 117.8(10) . . ?
C01U C01B C022 122.2(11) . . ?
C00Y C01C C019 107.2(8) . . ?
C01A C01C C00Y 126.9(8) . . ?
C01A C01C C019 125.8(9) . . ?
C00P C01D S002 112.0(6) . . ?
C015 C01D S002 127.2(8) . . ?
C015 C01D C00P 120.8(8) . . ?
C012 C01E C00Y 110.8(8) . . ?
C012 C01E C01J 121.8(9) . . ?
C01J C01E C00Y 127.1(9) . . ?
F004 C01F C014 117.9(9) . . ?
F004 C01F C01J 119.8(11) . . ?
C014 C01F C01J 122.3(9) . . ?
C019 C01G C01R 124.5(10) . . ?
C019 C01G C025 124.5(9) . . ?
C025 C01G C01R 111.0(9) . . ?
N00O C01H C010 175.8(10) . . ?
C01F C01J C01E 115.5(10) . . ?
C00Q C01K C011 118.6(10) . . ?
C00Q C01K C01O 109.1(8) . . ?
C011 C01K C01O 132.4(10) . . ?
C00P C01L C024 113.6(10) . . ?
C00Z C01N C020 114.9(8) . . ?
C01Q C01N C00Z 107.5(8) . . ?
C01Q C01N C020 110.3(9) . . ?
C010 C01O C00V 128.6(9) . . ?
C010 C01O C01K 123.9(8) . . ?
C01K C01O C00V 107.5(8) . . ?
C01X C01P C013 113.4(9) . . ?
C027 C01Q C01N 116.5(11) . . ?
N01M C01R C01G 172.2(13) . . ?
C01B C01U C00Q 116.0(12) . . ?
C01Z C01V C023 113.0(9) . . ?
C021 C01W C01Z 113.6(9) . . ?
C01T C01Y C021 112.5(9) . . ?
C01W C01Z C01V 112.5(9) . . ?
C01S C020 C01N 118.4(10) . . ?
C01W C021 C01Y 113.6(10) . . ?
F006 C022 C011 119.6(11) . . ?
F006 C022 C01B 117.9(11) . . ?
C01B C022 C011 122.5(10) . . ?
C00W C023 C01V 113.3(9) . . ?
C02F C024 C01L 117.1(13) . . ?
N01I C025 C01G 175.4(15) . . ?
C028 C026 C02A 114.1(11) . . ?
C02C C027 C01Q 116.2(12) . . ?
C017 C028 C02B 109.4(10) . . ?
C026 C028 C017 110.7(9) . . ?
C026 C028 C02B 115.1(11) . . ?
C028 C02B C02E 114.2(11) . . ?
C027 C02C C029 116.3(14) . . ?
C02K C02D C02G 112.3(17) . . ?
C02J C02E C02B 111.8(16) . . ?
C02H C02F C024 117.9(15) . . ?
C02D C02G C02I 116.9(16) . . ?
C02F C02H C02I 122(2) . . ?
C02H C02I C02G 117.9(19) . . ?
C02L C02J C02E 123(3) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.278
_oxdiff_exptl_absorpt_empirical_full_min 0.786
