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

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

data_20200208-Ji
_audit_block_doi                 10.5517/ccdc.csd.cc291b90
_database_code_depnum_ccdc_archive 'CCDC 2116441'
loop_
_audit_author_name
_audit_author_address
'Ji Xiongtao'
;National Engineering Research Center of Industrial Crystallization Technology
China
;
_audit_update_record             
;
2021-10-19 deposited with the CCDC.	2022-02-28 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            'C16 H19.67 N3 O4.33 S'
_chemical_formula_weight         355.41

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'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_H-M_alt        'I 2'
_space_group_name_Hall           'I 2y'

_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'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'

_cell_length_a                   16.8521(4)
_cell_length_b                   11.9552(2)
_cell_length_c                   26.6656(6)
_cell_angle_alpha                90
_cell_angle_beta                 108.107(3)
_cell_angle_gamma                90
_cell_volume                     5106.3(2)
_cell_formula_units_Z            12
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    7909
_cell_measurement_theta_min      3.488
_cell_measurement_theta_max      67.079

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.387
_exptl_crystal_F_000             2248
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    1.941
_shelx_estimated_absorpt_T_min   0.643
_shelx_estimated_absorpt_T_max   0.698
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.632
_exptl_absorpt_correction_T_max  0.935
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker Smart Apex CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            17284
_diffrn_reflns_av_unetI/netI     0.0283
_diffrn_reflns_av_R_equivalents  0.0273
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         3.488
_diffrn_reflns_theta_max         67.079
_diffrn_reflns_theta_full        67.079
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.914
_diffrn_reflns_point_group_measured_fraction_full 0.914
_reflns_number_total             8354
_reflns_number_gt                7909
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.739
_reflns_Friedel_fraction_max     0.820
_reflns_Friedel_fraction_full    0.820

_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    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0976P)²+3.4969P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 3082 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.008(11)
_chemical_absolute_configuration unk
_refine_ls_number_reflns         8354
_refine_ls_number_parameters     670
_refine_ls_number_restraints     191
_refine_ls_R_factor_all          0.0555
_refine_ls_R_factor_gt           0.0530
_refine_ls_wR_factor_ref         0.1515
_refine_ls_wR_factor_gt          0.1478
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.069
_refine_ls_shift/su_mean         0.002

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 0.19705(8) 0.50882(11) 0.50395(5) 0.0536(3) Uani 1 1 d . U . . .
O1 O 0.4953(3) 1.0622(4) 0.6904(2) 0.0729(12) Uani 1 1 d D . . . .
H6 H 0.498(4) 1.134(3) 0.699(4) 0.109 Uiso 1 1 d D U . . .
H7 H 0.548(2) 1.045(6) 0.698(3) 0.109 Uiso 1 1 d D U . . .
S002 S 0.40403(10) 0.54739(11) 0.83432(5) 0.0605(4) Uani 1 1 d . U . . .
S003 S 0.78186(9) 0.41897(15) 0.66725(8) 0.0773(5) Uani 1 1 d . U . . .
O004 O 0.2865(2) 0.1546(3) 0.73941(15) 0.0530(8) Uani 1 1 d . U . . .
O005 O 0.3140(2) 0.4481(3) 0.66235(12) 0.0501(7) Uani 1 1 d . U . . .
O006 O 0.4251(2) 0.6478(3) 0.61849(13) 0.0452(7) Uani 1 1 d . U . . .
O007 O 0.4683(2) 0.7899(3) 0.71577(14) 0.0485(7) Uani 1 1 d . U . . .
O008 O 0.3691(2) 0.8869(3) 0.56655(17) 0.0565(9) Uani 1 1 d . U . . .
O009 O 0.4205(3) 0.3027(3) 0.51731(17) 0.0597(10) Uani 1 1 d . U . . .
N00A N 0.3912(2) 0.4133(3) 0.75128(14) 0.0386(6) Uani 1 1 d . U . . .
O00B O 0.2650(2) 0.8967(3) 0.60108(14) 0.0549(8) Uani 1 1 d . U . . .
N00C N 0.3633(2) 0.4062(3) 0.56746(14) 0.0387(7) Uani 1 1 d . U . . .
H00C H 0.342452 0.407154 0.593084 0.046 Uiso 1 1 calc R U . . .
N00D N 0.3162(2) 0.6659(3) 0.53815(14) 0.0365(6) Uani 1 1 d . U . . .
O00E O 0.5359(2) 0.2890(3) 0.64308(18) 0.0626(10) Uani 1 1 d . U . . .
O00F O 0.5611(3) 0.6349(3) 0.55770(16) 0.0612(9) Uani 1 1 d . U . . .
N00G N 0.6628(2) 0.2690(3) 0.62464(17) 0.0474(7) Uani 1 1 d . U . . .
N00H N 0.3507(2) 0.9650(3) 0.70111(15) 0.0426(7) Uani 1 1 d . U . . .
H00E H 0.318855 0.945427 0.668962 0.051 Uiso 1 1 calc R U . . .
H00F H 0.402210 0.979576 0.700474 0.051 Uiso 1 1 calc DR U . . .
H00G H 0.329572 1.025690 0.711493 0.051 Uiso 1 1 calc R U . . .
N00I N 0.3703(2) 0.6746(3) 0.73017(15) 0.0401(7) Uani 1 1 d . U . . .
H00I H 0.321201 0.670810 0.733493 0.048 Uiso 1 1 calc R U . . .
O00J O 0.3812(3) 0.2106(4) 0.70240(17) 0.0683(11) Uani 1 1 d . U . . .
C00L C 0.3626(3) 0.4712(4) 0.70493(17) 0.0370(7) Uani 1 1 d . U . . .
N00M N 0.4184(3) 0.1137(3) 0.5758(2) 0.0556(11) Uani 1 1 d . U . . .
H00A H 0.431174 0.112426 0.545831 0.067 Uiso 1 1 calc R U . . .
H00B H 0.396264 0.048387 0.580284 0.067 Uiso 1 1 calc R U . . .
H00D H 0.464511 0.125933 0.602707 0.067 Uiso 1 1 calc R U . . .
N00N N 0.6112(3) 0.5301(3) 0.63051(18) 0.0516(8) Uani 1 1 d . U . . .
H00N H 0.624985 0.528797 0.664378 0.062 Uiso 1 1 calc R U . . .
C00O C 0.3019(3) 0.8543(4) 0.57169(17) 0.0387(7) Uani 1 1 d . U . . .
C00P C 0.3810(2) 0.6160(3) 0.57602(17) 0.0347(7) Uani 1 1 d . U . . .
C00Q C 0.3853(3) 0.3093(4) 0.55108(18) 0.0389(8) Uani 1 1 d . U . . .
C00R C 0.3959(3) 0.9072(4) 0.79504(17) 0.0408(8) Uani 1 1 d . U . . .
C00S C 0.4030(3) 0.7749(4) 0.72561(16) 0.0371(7) Uani 1 1 d . U . . .
C00T C 0.3423(3) 0.2190(4) 0.73508(19) 0.0426(8) Uani 1 1 d . U . . .
C00U C 0.2718(3) 0.1729(4) 0.5380(2) 0.0434(8) Uani 1 1 d . U . . .
O00V O 0.6051(3) 0.0475(5) 0.6119(3) 0.0960(14) Uani 1 1 d . U . . .
C00W C 0.5911(3) 0.3196(4) 0.6265(2) 0.0452(9) Uani 1 1 d . U . . .
C00X C 0.3686(3) 0.3158(4) 0.77320(17) 0.0364(7) Uani 1 1 d . U . . .
C00Y C 0.5891(3) 0.6279(4) 0.6054(2) 0.0462(8) Uani 1 1 d . U . . .
N00Z N 0.5520(3) 0.8226(4) 0.6140(3) 0.0841(18) Uani 1 1 d . U . . .
H00H H 0.554399 0.830263 0.581336 0.101 Uiso 1 1 calc R U . . .
H00J H 0.567696 0.886284 0.631655 0.101 Uiso 1 1 calc R U . . .
H00K H 0.500005 0.806241 0.612926 0.101 Uiso 1 1 calc R U . . .
C010 C 0.2612(3) 0.7536(4) 0.53940(16) 0.0366(7) Uani 1 1 d . U . . .
C011 C 0.3579(3) 0.2039(4) 0.5735(2) 0.0431(8) Uani 1 1 d . U . . .
H011 H 0.355511 0.219284 0.609143 0.052 Uiso 1 1 calc R U . . .
C012 C 0.6091(4) 0.7306(4) 0.6413(3) 0.0574(9) Uani 1 1 d . U . . .
H012 H 0.599390 0.713230 0.674775 0.069 Uiso 1 1 calc R U . . .
C013 C 0.4424(3) 0.5027(4) 0.78161(18) 0.0432(7) Uani 1 1 d . U . . .
H013 H 0.502106 0.484685 0.793615 0.052 Uiso 1 1 calc R U . . .
C014 C 0.3788(3) 0.3124(4) 0.82511(18) 0.0417(7) Uani 1 1 d . U . . .
C015 C 0.4746(3) 0.9728(5) 0.80820(19) 0.0501(10) Uani 1 1 d . U . . .
H01H H 0.510876 0.940158 0.790173 0.060 Uiso 1 1 calc R U . . .
H01I H 0.461702 1.048616 0.795220 0.060 Uiso 1 1 calc R U . . .
C016 C 0.1801(3) 0.7437(4) 0.51287(18) 0.0444(8) Uani 1 1 d . U . . .
C017 C 0.2957(3) 0.5664(3) 0.50482(17) 0.0395(6) Uani 1 1 d . U . . .
H017 H 0.300009 0.578635 0.469424 0.047 Uiso 1 1 calc R U . . .
C018 C 0.4157(3) 0.5737(4) 0.72960(18) 0.0401(7) Uani 1 1 d . U . . .
H018 H 0.462093 0.585479 0.715342 0.048 Uiso 1 1 calc R U . . .
C019 C 0.3741(3) 0.5088(4) 0.54280(17) 0.0397(7) Uani 1 1 d . U . . .
H019 H 0.419413 0.503507 0.527144 0.048 Uiso 1 1 calc R U . . .
C01A C 0.3534(3) 0.8727(4) 0.73820(18) 0.0391(7) Uani 1 1 d . U . . .
H01J H 0.296337 0.848010 0.734299 0.047 Uiso 1 1 calc R U . . .
C01B C 0.6127(3) 0.4281(4) 0.6031(2) 0.0513(8) Uani 1 1 d . U . . .
H01W H 0.581052 0.434874 0.565573 0.062 Uiso 1 1 calc R U . . .
C01C C 0.7068(3) 0.1766(4) 0.6534(2) 0.0522(9) Uani 1 1 d . U . . .
C01D C 0.7004(3) 0.7603(4) 0.6515(2) 0.0516(9) Uani 1 1 d . U . . .
C01E C 0.1180(3) 0.8366(5) 0.5072(2) 0.0554(11) Uani 1 1 d . U . . .
H01A H 0.147065 0.905094 0.519893 0.083 Uiso 1 1 calc R U . . .
H01B H 0.081397 0.819198 0.527424 0.083 Uiso 1 1 calc R U . . .
H01C H 0.085982 0.844861 0.470737 0.083 Uiso 1 1 calc R U . . .
C01F C 0.3634(4) 0.8717(6) 0.8316(2) 0.0616(14) Uani 1 1 d . U . . .
H01K H 0.313282 0.832362 0.821090 0.074 Uiso 1 1 calc R U . . .
C01G C 0.4095(3) 0.4094(5) 0.86245(19) 0.0521(9) Uani 1 1 d . U . . .
H01L H 0.467251 0.394862 0.882591 0.063 Uiso 1 1 calc R U . . .
H01M H 0.377763 0.410123 0.887192 0.063 Uiso 1 1 calc R U . . .
C01H C 0.5197(3) 0.9768(6) 0.8656(2) 0.0626(14) Uani 1 1 d . U . . .
H01N H 0.573694 1.005426 0.876644 0.075 Uiso 1 1 calc R U . . .
C01I C 0.7255(4) 0.8089(5) 0.6077(3) 0.0626(12) Uani 1 1 d . U . . .
H01X H 0.701271 0.882902 0.599811 0.075 Uiso 1 1 calc R U . . .
H01Y H 0.703141 0.762999 0.576471 0.075 Uiso 1 1 calc R U . . .
C01J C 0.4873(4) 0.9421(6) 0.9015(2) 0.0703(15) Uani 1 1 d . U . . .
H01O H 0.518751 0.949249 0.936821 0.084 Uiso 1 1 calc R U . . .
O01K O 0.6621(4) 0.0267(6) 0.6972(3) 0.116(2) Uani 1 1 d . U . . .
C01L C 0.3635(4) 0.2099(5) 0.8536(2) 0.0604(12) Uani 1 1 d . U . . .
H01P H 0.317708 0.223603 0.867050 0.091 Uiso 1 1 calc R U . . .
H01Q H 0.412725 0.193046 0.882385 0.091 Uiso 1 1 calc R U . . .
H01R H 0.350285 0.147808 0.829646 0.091 Uiso 1 1 calc R U . . .
C01M C 0.6993(3) 0.3704(4) 0.6111(2) 0.0542(8) Uani 1 1 d . U . . .
H01 H 0.714985 0.364312 0.578761 0.065 Uiso 1 1 calc R U . . .
C01N C 0.6546(4) 0.0761(5) 0.6541(3) 0.0700(12) Uani 1 1 d . U . . .
C01O C 0.1413(3) 0.6387(5) 0.4835(2) 0.0615(12) Uani 1 1 d . U . . .
H01D H 0.134474 0.649721 0.446374 0.074 Uiso 1 1 calc R U . . .
H01E H 0.085884 0.630423 0.486881 0.074 Uiso 1 1 calc R U . . .
C01P C 0.2624(4) 0.1298(8) 0.4847(2) 0.0796(19) Uani 1 1 d . U . . .
H01F H 0.290286 0.057975 0.488024 0.095 Uiso 1 1 calc R U . . .
H01G H 0.290788 0.180476 0.467510 0.095 Uiso 1 1 calc R U . . .
C01Q C 0.8707(5) 0.7871(8) 0.6645(5) 0.104(2) Uani 1 1 d . U . . .
H1 H 0.927314 0.794747 0.668799 0.124 Uiso 1 1 calc R U . . .
C01R C 0.7888(3) 0.1828(6) 0.6769(3) 0.0642(12) Uani 1 1 d . U . . .
C01S C 0.4046(5) 0.8929(8) 0.8889(2) 0.086(2) Uani 1 1 d . U . . .
H01S H 0.369389 0.942307 0.901555 0.103 Uiso 1 1 calc R U . . .
H01T H 0.408889 0.822596 0.907716 0.103 Uiso 1 1 calc R U . . .
C01T C 0.8177(4) 0.8175(7) 0.6196(4) 0.0851(18) Uani 1 1 d . U . . .
H2 H 0.838447 0.846091 0.593751 0.102 Uiso 1 1 calc R U . . .
C01U C 0.2066(4) 0.1842(7) 0.5557(4) 0.086(2) Uani 1 1 d . U . . .
H01U H 0.215177 0.206712 0.590414 0.104 Uiso 1 1 calc R U . . .
C01V C 0.1755(6) 0.1159(9) 0.4502(3) 0.104(3) Uani 1 1 d . U . . .
H01V H 0.165523 0.095528 0.415123 0.125 Uiso 1 1 calc R U . . .
C01W C 0.8384(4) 0.2872(7) 0.6779(3) 0.0820(16) Uani 1 1 d . U . . .
H3 H 0.866089 0.280226 0.651084 0.098 Uiso 1 1 calc R U . . .
H H 0.881663 0.291129 0.711763 0.098 Uiso 1 1 calc R U . . .
C01X C 0.7555(5) 0.7323(8) 0.6968(3) 0.090(2) Uani 1 1 d . U . . .
H4 H 0.735963 0.704671 0.723343 0.108 Uiso 1 1 calc R U . . .
C01Y C 0.8397(5) 0.0835(8) 0.7042(4) 0.095(2) Uani 1 1 d . U . . .
H5 H 0.870257 0.053317 0.682349 0.143 Uiso 1 1 calc R U . . .
HA H 0.803153 0.027190 0.710330 0.143 Uiso 1 1 calc R U . . .
HB H 0.878136 0.106881 0.737349 0.143 Uiso 1 1 calc R U . . .
C01Z C 0.1115(6) 0.1318(10) 0.4681(5) 0.126(3) Uani 1 1 d . U . . .
H01Z H 0.058095 0.122968 0.444524 0.151 Uiso 1 1 calc R U . . .
C020 C 0.1189(4) 0.1611(10) 0.5203(5) 0.128(4) Uani 1 1 d . U . . .
H02A H 0.095631 0.100947 0.535800 0.154 Uiso 1 1 calc R U . . .
H02B H 0.085169 0.227157 0.519661 0.154 Uiso 1 1 calc R U . . .
C021 C 0.8469(6) 0.7425(11) 0.7076(4) 0.122(3) Uani 1 1 d . U . . .
H02C H 0.869317 0.790356 0.738095 0.146 Uiso 1 1 calc R U . . .
H02D H 0.872047 0.669188 0.716387 0.146 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S001 C017 1.793(4) . ?
S001 C01O 1.809(6) . ?
O1 H6 0.88(3) . ?
O1 H7 0.87(3) . ?
S002 C013 1.801(5) . ?
S002 C01G 1.803(6) . ?
S003 C01M 1.794(6) . ?
S003 C01W 1.817(8) . ?
O004 C00T 1.248(6) . ?
O005 C00L 1.207(5) . ?
O006 C00P 1.207(5) . ?
O007 C00S 1.222(5) . ?
O008 C00O 1.245(6) . ?
O009 C00Q 1.224(5) . ?
N00A C00L 1.367(6) . ?
N00A C00X 1.408(6) . ?
N00A C013 1.452(6) . ?
O00B C00O 1.249(5) . ?
N00C C00Q 1.331(6) . ?
N00C C019 1.429(6) . ?
N00C H00C 0.8600 . ?
N00D C00P 1.372(6) . ?
N00D C010 1.407(5) . ?
N00D C017 1.460(5) . ?
O00E C00W 1.203(6) . ?
O00F C00Y 1.215(7) . ?
N00G C00W 1.367(6) . ?
N00G C01C 1.417(7) . ?
N00G C01M 1.454(6) . ?
N00H C01A 1.473(6) . ?
N00H H00E 0.8900 . ?
N00H H00F 0.8900 . ?
N00H H00G 0.8900 . ?
N00I C00S 1.341(6) . ?
N00I C018 1.431(6) . ?
N00I H00I 0.8600 . ?
O00J C00T 1.247(6) . ?
C00L C018 1.539(6) . ?
N00M C011 1.473(6) . ?
N00M H00A 0.8900 . ?
N00M H00B 0.8900 . ?
N00M H00D 0.8900 . ?
N00N C00Y 1.341(7) . ?
N00N C01B 1.425(6) . ?
N00N H00N 0.8600 . ?
C00O C010 1.514(6) . ?
C00P C019 1.542(6) . ?
C00Q C011 1.527(6) . ?
C00R C01F 1.327(7) . ?
C00R C015 1.486(6) . ?
C00R C01A 1.518(6) . ?
C00S C01A 1.534(6) . ?
C00T C00X 1.513(6) . ?
C00U C01U 1.330(8) . ?
C00U C01P 1.474(8) . ?
C00U C011 1.511(7) . ?
O00V C01N 1.222(9) . ?
C00W C01B 1.532(7) . ?
C00X C014 1.342(6) . ?
C00Y C012 1.527(7) . ?
N00Z C012 1.493(9) . ?
N00Z H00H 0.8900 . ?
N00Z H00J 0.8900 . ?
N00Z H00K 0.8900 . ?
C010 C016 1.335(6) . ?
C011 H011 0.9800 . ?
C012 C01D 1.518(7) . ?
C012 H012 0.9800 . ?
C013 C018 1.568(6) . ?
C013 H013 0.9800 . ?
C014 C01L 1.505(7) . ?
C014 C01G 1.511(7) . ?
C015 C01H 1.484(7) . ?
C015 H01H 0.9700 . ?
C015 H01I 0.9700 . ?
C016 C01E 1.500(7) . ?
C016 C01O 1.516(7) . ?
C017 C019 1.554(7) . ?
C017 H017 0.9800 . ?
C018 H018 0.9800 . ?
C019 H019 0.9800 . ?
C01A H01J 0.9800 . ?
C01B C01M 1.568(8) . ?
C01B H01W 0.9800 . ?
C01C C01R 1.329(8) . ?
C01C C01N 1.492(8) . ?
C01D C01X 1.318(10) . ?
C01D C01I 1.479(8) . ?
C01E H01A 0.9600 . ?
C01E H01B 0.9600 . ?
C01E H01C 0.9600 . ?
C01F C01S 1.491(8) . ?
C01F H01K 0.9300 . ?
C01G H01L 0.9700 . ?
C01G H01M 0.9700 . ?
C01H C01J 1.308(9) . ?
C01H H01N 0.9300 . ?
C01I C01T 1.489(9) . ?
C01I H01X 0.9700 . ?
C01I H01Y 0.9700 . ?
C01J C01S 1.452(10) . ?
C01J H01O 0.9300 . ?
O01K C01N 1.263(9) . ?
C01L H01P 0.9600 . ?
C01L H01Q 0.9600 . ?
C01L H01R 0.9600 . ?
C01M H01 0.9800 . ?
C01O H01D 0.9700 . ?
C01O H01E 0.9700 . ?
C01P C01V 1.477(10) . ?
C01P H01F 0.9700 . ?
C01P H01G 0.9700 . ?
C01Q C01T 1.303(14) . ?
C01Q C021 1.431(16) . ?
C01Q H1 0.9300 . ?
C01R C01W 1.499(10) . ?
C01R C01Y 1.513(10) . ?
C01S H01S 0.9700 . ?
C01S H01T 0.9700 . ?
C01T H2 0.9300 . ?
C01U C020 1.513(11) . ?
C01U H01U 0.9300 . ?
C01V C01Z 1.321(16) . ?
C01V H01V 0.9300 . ?
C01W H3 0.9700 . ?
C01W H 0.9700 . ?
C01X C021 1.483(13) . ?
C01X H4 0.9300 . ?
C01Y H5 0.9600 . ?
C01Y HA 0.9600 . ?
C01Y HB 0.9600 . ?
C01Z C020 1.403(17) . ?
C01Z H01Z 0.9300 . ?
C020 H02A 0.9700 . ?
C020 H02B 0.9700 . ?
C021 H02C 0.9700 . ?
C021 H02D 0.9700 . ?

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
C017 S001 C01O 93.8(2) . . ?
H6 O1 H7 102(4) . . ?
C013 S002 C01G 94.0(2) . . ?
C01M S003 C01W 94.7(3) . . ?
C00L N00A C00X 136.8(4) . . ?
C00L N00A C013 96.4(4) . . ?
C00X N00A C013 124.7(4) . . ?
C00Q N00C C019 120.5(3) . . ?
C00Q N00C H00C 119.8 . . ?
C019 N00C H00C 119.8 . . ?
C00P N00D C010 133.3(4) . . ?
C00P N00D C017 94.5(3) . . ?
C010 N00D C017 126.1(4) . . ?
C00W N00G C01C 130.2(4) . . ?
C00W N00G C01M 95.0(4) . . ?
C01C N00G C01M 126.5(4) . . ?
C01A N00H H00E 109.5 . . ?
C01A N00H H00F 109.5 . . ?
H00E N00H H00F 109.5 . . ?
C01A N00H H00G 109.5 . . ?
H00E N00H H00G 109.5 . . ?
H00F N00H H00G 109.5 . . ?
C00S N00I C018 121.1(4) . . ?
C00S N00I H00I 119.4 . . ?
C018 N00I H00I 119.4 . . ?
O005 C00L N00A 132.8(4) . . ?
O005 C00L C018 135.9(4) . . ?
N00A C00L C018 91.2(3) . . ?
C011 N00M H00A 109.5 . . ?
C011 N00M H00B 109.5 . . ?
H00A N00M H00B 109.5 . . ?
C011 N00M H00D 109.5 . . ?
H00A N00M H00D 109.5 . . ?
H00B N00M H00D 109.5 . . ?
C00Y N00N C01B 122.4(4) . . ?
C00Y N00N H00N 118.8 . . ?
C01B N00N H00N 118.8 . . ?
O00B C00O O008 126.1(4) . . ?
O00B C00O C010 116.9(4) . . ?
O008 C00O C010 117.0(4) . . ?
O006 C00P N00D 132.2(4) . . ?
O006 C00P C019 135.6(4) . . ?
N00D C00P C019 92.2(3) . . ?
O009 C00Q N00C 123.1(4) . . ?
O009 C00Q C011 120.6(4) . . ?
N00C C00Q C011 116.1(4) . . ?
C01F C00R C015 122.5(4) . . ?
C01F C00R C01A 118.2(4) . . ?
C015 C00R C01A 119.2(4) . . ?
O007 C00S N00I 125.0(4) . . ?
O007 C00S C01A 121.6(4) . . ?
N00I C00S C01A 113.3(4) . . ?
O004 C00T O00J 126.2(5) . . ?
O004 C00T C00X 118.8(4) . . ?
O00J C00T C00X 115.0(4) . . ?
C01U C00U C01P 121.7(6) . . ?
C01U C00U C011 119.3(5) . . ?
C01P C00U C011 119.0(4) . . ?
O00E C00W N00G 132.3(5) . . ?
O00E C00W C01B 135.7(5) . . ?
N00G C00W C01B 92.0(4) . . ?
C014 C00X N00A 119.3(4) . . ?
C014 C00X C00T 125.9(4) . . ?
N00A C00X C00T 114.5(3) . . ?
O00F C00Y N00N 122.7(4) . . ?
O00F C00Y C012 122.5(5) . . ?
N00N C00Y C012 114.6(5) . . ?
C012 N00Z H00H 109.5 . . ?
C012 N00Z H00J 109.5 . . ?
H00H N00Z H00J 109.5 . . ?
C012 N00Z H00K 109.5 . . ?
H00H N00Z H00K 109.5 . . ?
H00J N00Z H00K 109.5 . . ?
C016 C010 N00D 119.7(4) . . ?
C016 C010 C00O 125.5(4) . . ?
N00D C010 C00O 114.9(3) . . ?
N00M C011 C00U 111.4(4) . . ?
N00M C011 C00Q 109.2(4) . . ?
C00U C011 C00Q 107.8(4) . . ?
N00M C011 H011 109.5 . . ?
C00U C011 H011 109.5 . . ?
C00Q C011 H011 109.5 . . ?
N00Z C012 C01D 112.2(4) . . ?
N00Z C012 C00Y 107.8(5) . . ?
C01D C012 C00Y 108.3(4) . . ?
N00Z C012 H012 109.5 . . ?
C01D C012 H012 109.5 . . ?
C00Y C012 H012 109.5 . . ?
N00A C013 C018 87.0(3) . . ?
N00A C013 S002 111.0(3) . . ?
C018 C013 S002 117.1(3) . . ?
N00A C013 H013 113.0 . . ?
C018 C013 H013 113.0 . . ?
S002 C013 H013 113.0 . . ?
C00X C014 C01L 124.0(5) . . ?
C00X C014 C01G 124.3(4) . . ?
C01L C014 C01G 111.6(4) . . ?
C01H C015 C00R 113.2(4) . . ?
C01H C015 H01H 108.9 . . ?
C00R C015 H01H 108.9 . . ?
C01H C015 H01I 108.9 . . ?
C00R C015 H01I 108.9 . . ?
H01H C015 H01I 107.7 . . ?
C010 C016 C01E 123.7(5) . . ?
C010 C016 C01O 123.6(4) . . ?
C01E C016 C01O 112.7(4) . . ?
N00D C017 C019 88.4(3) . . ?
N00D C017 S001 111.3(3) . . ?
C019 C017 S001 115.8(3) . . ?
N00D C017 H017 113.0 . . ?
C019 C017 H017 113.0 . . ?
S001 C017 H017 113.0 . . ?
N00I C018 C00L 115.7(3) . . ?
N00I C018 C013 117.0(4) . . ?
C00L C018 C013 85.2(3) . . ?
N00I C018 H018 112.1 . . ?
C00L C018 H018 112.1 . . ?
C013 C018 H018 112.1 . . ?
N00C C019 C00P 116.5(3) . . ?
N00C C019 C017 118.5(4) . . ?
C00P C019 C017 84.4(3) . . ?
N00C C019 H019 111.6 . . ?
C00P C019 H019 111.6 . . ?
C017 C019 H019 111.6 . . ?
N00H C01A C00R 111.9(4) . . ?
N00H C01A C00S 109.2(3) . . ?
C00R C01A C00S 107.8(4) . . ?
N00H C01A H01J 109.3 . . ?
C00R C01A H01J 109.3 . . ?
C00S C01A H01J 109.3 . . ?
N00N C01B C00W 118.1(4) . . ?
N00N C01B C01M 118.1(5) . . ?
C00W C01B C01M 84.3(4) . . ?
N00N C01B H01W 111.3 . . ?
C00W C01B H01W 111.3 . . ?
C01M C01B H01W 111.3 . . ?
C01R C01C N00G 120.2(5) . . ?
C01R C01C C01N 124.7(6) . . ?
N00G C01C C01N 115.0(4) . . ?
C01X C01D C01I 122.0(6) . . ?
C01X C01D C012 119.4(6) . . ?
C01I C01D C012 118.2(5) . . ?
C016 C01E H01A 109.5 . . ?
C016 C01E H01B 109.5 . . ?
H01A C01E H01B 109.5 . . ?
C016 C01E H01C 109.5 . . ?
H01A C01E H01C 109.5 . . ?
H01B C01E H01C 109.5 . . ?
C00R C01F C01S 122.1(5) . . ?
C00R C01F H01K 119.0 . . ?
C01S C01F H01K 119.0 . . ?
C014 C01G S002 117.7(3) . . ?
C014 C01G H01L 107.9 . . ?
S002 C01G H01L 107.9 . . ?
C014 C01G H01M 107.9 . . ?
S002 C01G H01M 107.9 . . ?
H01L C01G H01M 107.2 . . ?
C01J C01H C015 123.2(5) . . ?
C01J C01H H01N 118.4 . . ?
C015 C01H H01N 118.4 . . ?
C01D C01I C01T 113.2(6) . . ?
C01D C01I H01X 108.9 . . ?
C01T C01I H01X 108.9 . . ?
C01D C01I H01Y 108.9 . . ?
C01T C01I H01Y 108.9 . . ?
H01X C01I H01Y 107.7 . . ?
C01H C01J C01S 123.2(5) . . ?
C01H C01J H01O 118.4 . . ?
C01S C01J H01O 118.4 . . ?
C014 C01L H01P 109.5 . . ?
C014 C01L H01Q 109.5 . . ?
H01P C01L H01Q 109.5 . . ?
C014 C01L H01R 109.5 . . ?
H01P C01L H01R 109.5 . . ?
H01Q C01L H01R 109.5 . . ?
N00G C01M C01B 87.3(4) . . ?
N00G C01M S003 109.9(4) . . ?
C01B C01M S003 114.7(4) . . ?
N00G C01M H01 114.0 . . ?
C01B C01M H01 114.0 . . ?
S003 C01M H01 114.0 . . ?
O00V C01N O01K 123.5(7) . . ?
O00V C01N C01C 116.8(6) . . ?
O01K C01N C01C 119.7(7) . . ?
C016 C01O S001 117.1(4) . . ?
C016 C01O H01D 108.0 . . ?
S001 C01O H01D 108.0 . . ?
C016 C01O H01E 108.0 . . ?
S001 C01O H01E 108.0 . . ?
H01D C01O H01E 107.3 . . ?
C00U C01P C01V 115.3(7) . . ?
C00U C01P H01F 108.4 . . ?
C01V C01P H01F 108.4 . . ?
C00U C01P H01G 108.4 . . ?
C01V C01P H01G 108.4 . . ?
H01F C01P H01G 107.5 . . ?
C01T C01Q C021 124.0(7) . . ?
C01T C01Q H1 118.0 . . ?
C021 C01Q H1 118.0 . . ?
C01C C01R C01W 123.2(6) . . ?
C01C C01R C01Y 122.3(7) . . ?
C01W C01R C01Y 114.5(6) . . ?
C01J C01S C01F 114.5(5) . . ?
C01J C01S H01S 108.6 . . ?
C01F C01S H01S 108.6 . . ?
C01J C01S H01T 108.6 . . ?
C01F C01S H01T 108.6 . . ?
H01S C01S H01T 107.6 . . ?
C01Q C01T C01I 123.3(7) . . ?
C01Q C01T H2 118.4 . . ?
C01I C01T H2 118.4 . . ?
C00U C01U C020 120.9(8) . . ?
C00U C01U H01U 119.5 . . ?
C020 C01U H01U 119.5 . . ?
C01Z C01V C01P 121.5(9) . . ?
C01Z C01V H01V 119.3 . . ?
C01P C01V H01V 119.3 . . ?
C01R C01W S003 117.1(4) . . ?
C01R C01W H3 108.0 . . ?
S003 C01W H3 108.0 . . ?
C01R C01W H 108.0 . . ?
S003 C01W H 108.0 . . ?
H3 C01W H 107.3 . . ?
C01D C01X C021 123.5(8) . . ?
C01D C01X H4 118.3 . . ?
C021 C01X H4 118.3 . . ?
C01R C01Y H5 109.5 . . ?
C01R C01Y HA 109.5 . . ?
H5 C01Y HA 109.5 . . ?
C01R C01Y HB 109.5 . . ?
H5 C01Y HB 109.5 . . ?
HA C01Y HB 109.5 . . ?
C01V C01Z C020 124.3(8) . . ?
C01V C01Z H01Z 117.8 . . ?
C020 C01Z H01Z 117.8 . . ?
C01Z C020 C01U 115.7(8) . . ?
C01Z C020 H02A 108.4 . . ?
C01U C020 H02A 108.4 . . ?
C01Z C020 H02B 108.4 . . ?
C01U C020 H02B 108.4 . . ?
H02A C020 H02B 107.4 . . ?
C01Q C021 C01X 114.0(8) . . ?
C01Q C021 H02C 108.7 . . ?
C01X C021 H02C 108.7 . . ?
C01Q C021 H02D 108.7 . . ?
C01X C021 H02D 108.7 . . ?
H02C C021 H02D 107.6 . . ?

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
C00X N00A C00L O005 -14.1(8) . . . . ?
C013 N00A C00L O005 -177.2(5) . . . . ?
C00X N00A C00L C018 165.3(5) . . . . ?
C013 N00A C00L C018 2.2(3) . . . . ?
C010 N00D C00P O006 -22.3(8) . . . . ?
C017 N00D C00P O006 -174.5(5) . . . . ?
C010 N00D C00P C019 158.2(4) . . . . ?
C017 N00D C00P C019 5.9(3) . . . . ?
C019 N00C C00Q O009 5.1(7) . . . . ?
C019 N00C C00Q C011 -170.0(4) . . . . ?
C018 N00I C00S O007 7.3(7) . . . . ?
C018 N00I C00S C01A -168.3(4) . . . . ?
C01C N00G C00W O00E -18.6(9) . . . . ?
C01M N00G C00W O00E -167.4(6) . . . . ?
C01C N00G C00W C01B 158.1(5) . . . . ?
C01M N00G C00W C01B 9.4(4) . . . . ?
C00L N00A C00X C014 -144.7(5) . . . . ?
C013 N00A C00X C014 14.7(6) . . . . ?
C00L N00A C00X C00T 41.0(7) . . . . ?
C013 N00A C00X C00T -159.5(4) . . . . ?
O004 C00T C00X C014 40.6(7) . . . . ?
O00J C00T C00X C014 -137.8(5) . . . . ?
O004 C00T C00X N00A -145.6(4) . . . . ?
O00J C00T C00X N00A 35.9(6) . . . . ?
C01B N00N C00Y O00F 7.4(8) . . . . ?
C01B N00N C00Y C012 -167.5(4) . . . . ?
C00P N00D C010 C016 -136.9(5) . . . . ?
C017 N00D C010 C016 8.0(6) . . . . ?
C00P N00D C010 C00O 43.6(6) . . . . ?
C017 N00D C010 C00O -171.4(4) . . . . ?
O00B C00O C010 C016 44.1(7) . . . . ?
O008 C00O C010 C016 -136.1(5) . . . . ?
O00B C00O C010 N00D -136.5(4) . . . . ?
O008 C00O C010 N00D 43.3(6) . . . . ?
C01U C00U C011 N00M 129.8(6) . . . . ?
C01P C00U C011 N00M -49.7(7) . . . . ?
C01U C00U C011 C00Q -110.4(6) . . . . ?
C01P C00U C011 C00Q 70.1(6) . . . . ?
O009 C00Q C011 N00M 34.1(6) . . . . ?
N00C C00Q C011 N00M -150.6(4) . . . . ?
O009 C00Q C011 C00U -87.0(5) . . . . ?
N00C C00Q C011 C00U 88.2(5) . . . . ?
O00F C00Y C012 N00Z 28.4(6) . . . . ?
N00N C00Y C012 N00Z -156.7(4) . . . . ?
O00F C00Y C012 C01D -93.2(6) . . . . ?
N00N C00Y C012 C01D 81.7(6) . . . . ?
C00L N00A C013 C018 -2.2(3) . . . . ?
C00X N00A C013 C018 -168.2(4) . . . . ?
C00L N00A C013 S002 115.8(3) . . . . ?
C00X N00A C013 S002 -50.2(5) . . . . ?
C01G S002 C013 N00A 55.9(4) . . . . ?
C01G S002 C013 C018 153.6(4) . . . . ?
N00A C00X C014 C01L -174.8(4) . . . . ?
C00T C00X C014 C01L -1.3(7) . . . . ?
N00A C00X C014 C01G 3.2(7) . . . . ?
C00T C00X C014 C01G 176.7(4) . . . . ?
C01F C00R C015 C01H 10.1(8) . . . . ?
C01A C00R C015 C01H -165.9(5) . . . . ?
N00D C010 C016 C01E -173.6(4) . . . . ?
C00O C010 C016 C01E 5.8(7) . . . . ?
N00D C010 C016 C01O 4.1(7) . . . . ?
C00O C010 C016 C01O -176.5(5) . . . . ?
C00P N00D C017 C019 -5.9(3) . . . . ?
C010 N00D C017 C019 -161.1(4) . . . . ?
C00P N00D C017 S001 111.3(3) . . . . ?
C010 N00D C017 S001 -44.0(5) . . . . ?
C01O S001 C017 N00D 54.7(4) . . . . ?
C01O S001 C017 C019 153.6(3) . . . . ?
C00S N00I C018 C00L -147.4(4) . . . . ?
C00S N00I C018 C013 114.5(5) . . . . ?
O005 C00L C018 N00I 59.6(7) . . . . ?
N00A C00L C018 N00I -119.8(4) . . . . ?
O005 C00L C018 C013 177.3(5) . . . . ?
N00A C00L C018 C013 -2.1(3) . . . . ?
N00A C013 C018 N00I 118.4(4) . . . . ?
S002 C013 C018 N00I 6.3(5) . . . . ?
N00A C013 C018 C00L 1.9(3) . . . . ?
S002 C013 C018 C00L -110.1(3) . . . . ?
C00Q N00C C019 C00P -156.4(4) . . . . ?
C00Q N00C C019 C017 105.1(5) . . . . ?
O006 C00P C019 N00C 55.8(7) . . . . ?
N00D C00P C019 N00C -124.7(4) . . . . ?
O006 C00P C019 C017 174.9(5) . . . . ?
N00D C00P C019 C017 -5.6(3) . . . . ?
N00D C017 C019 N00C 122.4(4) . . . . ?
S001 C017 C019 N00C 9.4(5) . . . . ?
N00D C017 C019 C00P 5.2(3) . . . . ?
S001 C017 C019 C00P -107.8(3) . . . . ?
C01F C00R C01A N00H 139.6(5) . . . . ?
C015 C00R C01A N00H -44.2(6) . . . . ?
C01F C00R C01A C00S -100.3(6) . . . . ?
C015 C00R C01A C00S 75.9(5) . . . . ?
O007 C00S C01A N00H 43.3(5) . . . . ?
N00I C00S C01A N00H -140.9(4) . . . . ?
O007 C00S C01A C00R -78.5(5) . . . . ?
N00I C00S C01A C00R 97.3(4) . . . . ?
C00Y N00N C01B C00W -147.1(5) . . . . ?
C00Y N00N C01B C01M 113.9(6) . . . . ?
O00E C00W C01B N00N 49.1(9) . . . . ?
N00G C00W C01B N00N -127.5(5) . . . . ?
O00E C00W C01B C01M 167.9(7) . . . . ?
N00G C00W C01B C01M -8.7(4) . . . . ?
C00W N00G C01C C01R -131.2(6) . . . . ?
C01M N00G C01C C01R 8.9(8) . . . . ?
C00W N00G C01C C01N 49.5(8) . . . . ?
C01M N00G C01C C01N -170.4(5) . . . . ?
N00Z C012 C01D C01X 139.2(7) . . . . ?
C00Y C012 C01D C01X -101.9(7) . . . . ?
N00Z C012 C01D C01I -47.3(7) . . . . ?
C00Y C012 C01D C01I 71.5(6) . . . . ?
C015 C00R C01F C01S -1.4(10) . . . . ?
C01A C00R C01F C01S 174.6(6) . . . . ?
C00X C014 C01G S002 18.4(6) . . . . ?
C01L C014 C01G S002 -163.4(4) . . . . ?
C013 S002 C01G C014 -43.4(4) . . . . ?
C00R C015 C01H C01J -10.5(9) . . . . ?
C01X C01D C01I C01T 2.5(9) . . . . ?
C012 C01D C01I C01T -170.8(5) . . . . ?
C015 C01H C01J C01S 1.9(12) . . . . ?
C00W N00G C01M C01B -9.1(4) . . . . ?
C01C N00G C01M C01B -159.6(5) . . . . ?
C00W N00G C01M S003 106.2(4) . . . . ?
C01C N00G C01M S003 -44.3(6) . . . . ?
N00N C01B C01M N00G 127.1(5) . . . . ?
C00W C01B C01M N00G 8.2(4) . . . . ?
N00N C01B C01M S003 16.3(6) . . . . ?
C00W C01B C01M S003 -102.6(4) . . . . ?
C01W S003 C01M N00G 54.3(4) . . . . ?
C01W S003 C01M C01B 150.7(4) . . . . ?
C01R C01C C01N O00V -133.4(7) . . . . ?
N00G C01C C01N O00V 45.9(7) . . . . ?
C01R C01C C01N O01K 47.7(9) . . . . ?
N00G C01C C01N O01K -133.0(6) . . . . ?
C010 C016 C01O S001 22.4(7) . . . . ?
C01E C016 C01O S001 -159.7(4) . . . . ?
C017 S001 C01O C016 -47.1(5) . . . . ?
C01U C00U C01P C01V 8.4(11) . . . . ?
C011 C00U C01P C01V -172.2(6) . . . . ?
N00G C01C C01R C01W 4.2(9) . . . . ?
C01N C01C C01R C01W -176.6(6) . . . . ?
N00G C01C C01R C01Y -174.8(6) . . . . ?
C01N C01C C01R C01Y 4.5(10) . . . . ?
C01H C01J C01S C01F 7.3(13) . . . . ?
C00R C01F C01S C01J -7.5(12) . . . . ?
C021 C01Q C01T C01I -0.4(15) . . . . ?
C01D C01I C01T C01Q -1.1(11) . . . . ?
C01P C00U C01U C020 -4.4(12) . . . . ?
C011 C00U C01U C020 176.1(8) . . . . ?
C00U C01P C01V C01Z -5.8(14) . . . . ?
C01C C01R C01W S003 21.6(10) . . . . ?
C01Y C01R C01W S003 -159.4(6) . . . . ?
C01M S003 C01W C01R -47.0(6) . . . . ?
C01I C01D C01X C021 -2.4(13) . . . . ?
C012 C01D C01X C021 170.8(9) . . . . ?
C01P C01V C01Z C020 -0.9(18) . . . . ?
C01V C01Z C020 C01U 5.1(18) . . . . ?
C00U C01U C020 C01Z -2.4(15) . . . . ?
C01T C01Q C021 C01X 0.7(16) . . . . ?
C01D C01X C021 C01Q 0.7(16) . . . . ?

_refine_diff_density_max         0.752
_refine_diff_density_min         -0.512
_refine_diff_density_rms         0.055




